============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 46 rings ring int. center anis. iso. TYR 6 0.840 25.932 -27.474 16.513 -99.200 -91.000 TYR 11 0.840 29.144 -12.504 12.500 -99.200 -91.000 PHE 30 1.000 26.261 -27.562 31.384 -99.200 -91.000 HIS 43 0.900 57.643 -17.271 19.695 -99.200 -91.000 TRP 56 1.040 31.898 -14.251 7.837 -99.200 -91.000 TRP6 56 1.020 31.533 -16.541 7.310 -99.200 -91.000 HIS 63 0.900 40.210 -26.525 8.546 -99.200 -91.000 PHE 76 1.000 35.248 -34.459 25.044 -99.200 -91.000 PHE 92 1.000 39.560 -37.348 23.163 -99.200 -91.000 TYR 130 0.840 32.488 -18.292 42.538 -99.200 -91.000 HIS 132 0.900 35.254 -27.855 38.066 -99.200 -91.000 TYR 144 0.840 35.960 -18.522 46.580 -99.200 -91.000 PHE 150 1.000 46.095 -3.418 37.059 -99.200 -91.000 HIS 159 0.900 44.202 -3.532 21.481 -99.200 -91.000 PHE 169 1.000 48.829 5.110 27.098 -99.200 -91.000 PHE 179 1.000 34.967 -5.993 40.441 -99.200 -91.000 TYR 190 0.840 35.182 5.293 29.488 -99.200 -91.000 HIS 191 0.900 30.857 7.574 32.390 -99.200 -91.000 TYR 201 0.840 44.720 15.969 23.133 -99.200 -91.000 HIS 237 0.900 36.936 8.543 42.673 -99.200 -91.000 PHE 252 1.000 56.372 -0.142 20.160 -99.200 -91.000 PHE 253 1.000 62.778 -5.889 18.110 -99.200 -91.000 TYR 258 0.840 61.887 -2.344 21.056 -99.200 -91.000 PHE 262 1.000 52.485 0.360 15.652 -99.200 -91.000 TRP 272 1.040 61.846 3.568 13.197 -99.200 -91.000 TRP6 272 1.020 61.931 1.758 11.648 -99.200 -91.000 TYR 282 0.840 59.051 1.287 28.022 -99.200 -91.000 HIS 283 0.900 64.191 2.699 34.309 -99.200 -91.000 TYR 289 0.840 52.761 10.848 33.400 -99.200 -91.000 PHE 298 1.000 62.583 -3.066 26.898 -99.200 -91.000 TRP 303 1.040 64.213 -14.382 25.241 -99.200 -91.000 TRP6 303 1.020 62.566 -14.929 26.868 -99.200 -91.000 TRP 306 1.040 61.227 -8.595 27.386 -99.200 -91.000 TRP6 306 1.020 59.084 -8.441 28.450 -99.200 -91.000 HIS 308 0.900 69.954 -2.585 30.921 -99.200 -91.000 PHE 309 1.000 62.007 -1.315 32.253 -99.200 -91.000 PHE 310 1.000 62.129 -8.084 37.072 -99.200 -91.000 PHE 363 1.000 49.257 -17.178 41.120 -99.200 -91.000 TRP 367 1.040 57.572 -14.435 37.512 -99.200 -91.000 TRP6 367 1.020 57.220 -14.492 35.181 -99.200 -91.000 HIS 373 0.900 40.526 -7.283 27.552 -99.200 -91.000 PHE 382 1.000 36.691 -20.416 31.747 -99.200 -91.000 PHE 425 1.000 39.445 -4.358 45.275 -99.200 -91.000 PHE 430 1.000 48.993 -4.378 41.682 -99.200 -91.000 HIS 431 0.900 53.882 -8.745 41.668 -99.200 -91.000 HIS 432 0.900 54.089 -11.077 45.573 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oneB1 ALA 1 HA 0.01 -0.01 0.20 -0.75 4.34 3.79 1oneB1 ALA 1 HB3 0.01 0.01 -0.01 -0.04 1.41 1.37 1oneB1 VAL 2 H 0.04 0.16 0.10 -0.55 8.24 8.00 1oneB1 VAL 2 HA 0.06 0.20 0.90 -0.75 4.13 4.54 1oneB1 VAL 2 HB 0.16 0.02 0.15 -0.04 2.12 2.41 1oneB1 VAL 2 HG13 0.06 -0.02 -0.18 -0.04 0.97 0.80 1oneB1 VAL 2 HG23 0.14 -0.01 -0.05 -0.04 0.95 0.98 1oneB1 SER 3 H 0.05 0.56 0.37 -0.55 8.46 8.89 1oneB1 SER 3 HA 0.03 0.22 0.86 -0.75 4.49 4.85 1oneB1 SER 3 HB2 0.02 -0.03 0.06 -0.04 3.95 3.96 1oneB1 SER 3 HB3 0.02 0.02 -0.03 -0.04 3.93 3.90 1oneB1 LYS 4 H 0.04 0.29 0.20 -0.55 8.42 8.39 1oneB1 LYS 4 HA 0.04 0.17 0.73 -0.75 4.32 4.50 1oneB1 LYS 4 HB2 0.01 0.11 -0.31 -0.04 1.87 1.65 1oneB1 LYS 4 HB3 0.02 -0.11 -0.02 -0.04 1.79 1.64 1oneB1 LYS 4 HG2 0.06 -0.01 -0.37 -0.04 1.46 1.09 1oneB1 LYS 4 HG3 0.03 0.07 -0.00 -0.04 1.46 1.52 1oneB1 LYS 4 HD2 -0.04 0.03 -0.08 -0.04 1.69 1.56 1oneB1 LYS 4 HD3 -0.03 -0.06 -0.14 -0.04 1.68 1.41 1oneB1 LYS 4 HE2 -0.23 -0.02 -0.08 -0.04 2.99 2.61 1oneB1 LYS 4 HE3 -0.13 -0.05 -0.14 -0.04 2.99 2.63 1oneB1 VAL 5 H 0.04 0.32 0.17 -0.55 8.24 8.23 1oneB1 VAL 5 HA -0.02 0.20 0.94 -0.75 4.13 4.49 1oneB1 VAL 5 HB -0.02 -0.01 0.14 -0.04 2.12 2.19 1oneB1 VAL 5 HG13 -0.13 -0.02 -0.15 -0.04 0.97 0.63 1oneB1 VAL 5 HG23 -0.25 -0.00 -0.14 -0.04 0.95 0.51 1oneB1 TYR 6 H 0.07 0.60 0.34 -0.55 8.29 8.75 1oneB1 TYR 6 HA -0.02 0.14 0.87 -0.75 4.56 4.80 1oneB1 TYR 6 HB2 -0.01 0.06 -0.20 -0.04 3.06 2.86 1oneB1 TYR 6 HB3 -0.02 -0.02 -0.02 -0.04 2.98 2.89 1oneB1 TYR 6 HD2 -0.01 -0.01 -0.07 -0.04 7.15 7.02 1oneB1 TYR 6 HE2 0.00 -0.03 -0.06 -0.04 6.85 6.71 1oneB1 ALA 7 H -0.68 0.27 0.26 -0.55 8.40 7.70 1oneB1 ALA 7 HA -0.23 0.34 1.24 -0.75 4.34 4.94 1oneB1 ALA 7 HB3 -0.19 -0.01 0.07 -0.04 1.41 1.24 1oneB1 ARG 8 H -0.18 0.62 0.43 -0.55 8.46 8.78 1oneB1 ARG 8 HA -0.18 0.11 0.82 -0.75 4.34 4.33 1oneB1 ARG 8 HB2 0.02 0.02 0.10 -0.04 1.90 2.00 1oneB1 ARG 8 HB3 -0.00 0.02 -0.20 -0.04 1.80 1.57 1oneB1 ARG 8 HG2 -0.01 -0.03 -0.06 -0.04 1.67 1.52 1oneB1 ARG 8 HG3 -0.02 0.07 -0.45 -0.04 1.67 1.23 1oneB1 ARG 8 HD2 0.06 -0.05 -0.12 -0.04 3.22 3.06 1oneB1 ARG 8 HD3 0.07 0.05 -0.08 -0.04 3.22 3.23 1oneB1 SER 9 H -0.07 0.13 0.19 -0.55 8.46 8.17 1oneB1 SER 9 HA -0.20 0.24 0.89 -0.75 4.49 4.66 1oneB1 SER 9 HB2 -0.12 0.01 0.12 -0.04 3.95 3.92 1oneB1 SER 9 HB3 -0.41 0.03 0.08 -0.04 3.93 3.58 1oneB1 VAL 10 H -0.21 0.62 0.40 -0.55 8.24 8.50 1oneB1 VAL 10 HA 0.02 0.17 0.66 -0.75 4.13 4.22 1oneB1 VAL 10 HB 0.05 -0.04 0.12 -0.04 2.12 2.21 1oneB1 VAL 10 HG13 0.02 0.01 -0.20 -0.04 0.97 0.75 1oneB1 VAL 10 HG23 -0.05 0.00 -0.25 -0.04 0.95 0.61 1oneB1 TYR 11 H 0.21 0.18 0.12 -0.55 8.29 8.25 1oneB1 TYR 11 HA -0.06 0.23 0.96 -0.75 4.56 4.94 1oneB1 TYR 11 HB2 0.02 -0.02 0.04 -0.04 3.06 3.05 1oneB1 TYR 11 HB3 0.01 0.08 -0.10 -0.04 2.98 2.94 1oneB1 TYR 11 HD2 0.05 -0.01 -0.24 -0.04 7.15 6.90 1oneB1 TYR 11 HE2 0.24 0.04 -0.09 -0.04 6.85 7.01 1oneB1 ASP 12 H 0.01 0.74 0.21 -0.55 8.40 8.81 1oneB1 ASP 12 HA 0.02 0.14 0.66 -0.75 4.63 4.70 1oneB1 ASP 12 HB2 -0.02 0.02 -0.05 -0.04 2.71 2.62 1oneB1 ASP 12 HB3 -0.04 0.09 -0.05 -0.04 2.70 2.66 1oneB1 SER 13 H 0.01 0.50 0.29 -0.55 8.46 8.71 1oneB1 SER 13 HA 0.03 0.08 0.34 -0.75 4.49 4.19 1oneB1 SER 13 HB2 0.01 0.04 0.17 -0.04 3.95 4.14 1oneB1 SER 13 HB3 0.02 -0.04 0.09 -0.04 3.93 3.96 1oneB1 ARG 14 H 0.02 -0.04 -0.31 -0.55 8.46 7.58 1oneB1 ARG 14 HA 0.02 0.27 0.91 -0.75 4.34 4.79 1oneB1 ARG 14 HB2 0.01 -0.12 -0.05 -0.04 1.90 1.71 1oneB1 ARG 14 HB3 0.03 0.05 0.01 -0.04 1.80 1.85 1oneB1 ARG 14 HG2 0.00 0.07 0.05 -0.04 1.67 1.76 1oneB1 ARG 14 HG3 -0.02 -0.01 -0.04 -0.04 1.67 1.56 1oneB1 ARG 14 HD2 -0.01 -0.04 -0.07 -0.04 3.22 3.06 1oneB1 ARG 14 HD3 0.01 0.04 -0.03 -0.04 3.22 3.20 1oneB1 GLY 15 H 0.09 0.40 -0.14 -0.55 8.43 8.24 1oneB1 GLY 15 HA2 0.18 0.02 0.24 -0.51 4.01 3.94 1oneB1 GLY 15 HA3 0.11 0.20 0.57 -0.51 4.01 4.39 1oneB1 ASN 16 H 0.07 -0.06 -0.05 -0.55 8.53 7.94 1oneB1 ASN 16 HA 0.05 0.29 1.03 -0.75 4.76 5.37 1oneB1 ASN 16 HB2 -0.03 -0.12 -0.03 -0.04 2.88 2.65 1oneB1 ASN 16 HB3 -0.06 0.16 0.02 -0.04 2.79 2.86 1oneB1 ASN 16 HD21 0.06 0.02 -0.10 -0.04 7.03 6.97 1oneB1 ASN 16 HD22 0.07 0.05 0.00 -0.04 7.74 7.82 1oneB1 PRO 17 HA -0.68 0.28 0.53 -0.51 4.44 4.06 1oneB1 PRO 17 HB2 -0.70 -0.06 0.01 -0.04 2.28 1.49 1oneB1 PRO 17 HB3 -1.11 -0.02 0.11 -0.04 2.02 0.97 1oneB1 PRO 17 HG2 -0.86 0.10 -0.09 -0.04 2.03 1.13 1oneB1 PRO 17 HG3 -1.99 -0.01 0.03 -0.04 2.03 0.02 1oneB1 PRO 17 HD2 -0.21 0.18 0.22 -0.04 3.68 3.83 1oneB1 PRO 17 HD3 -0.17 0.21 0.25 -0.04 3.65 3.89 1oneB1 THR 18 H -0.34 0.68 0.46 -0.55 8.28 8.53 1oneB1 THR 18 HA -0.19 0.12 0.53 -0.75 4.39 4.09 1oneB1 THR 18 HB -0.12 0.07 -0.12 -0.04 4.32 4.11 1oneB1 THR 18 HG23 -0.09 -0.02 -0.27 -0.04 1.22 0.80 1oneB1 VAL 19 H -0.12 0.20 0.21 -0.55 8.24 7.98 1oneB1 VAL 19 HA -0.14 0.22 0.92 -0.75 4.13 4.37 1oneB1 VAL 19 HB -0.10 0.02 0.16 -0.04 2.12 2.15 1oneB1 VAL 19 HG13 -0.11 0.00 -0.16 -0.04 0.97 0.66 1oneB1 VAL 19 HG23 -0.13 -0.01 -0.11 -0.04 0.95 0.65 1oneB1 GLU 20 H -0.11 0.59 0.42 -0.55 8.60 8.96 1oneB1 GLU 20 HA -0.05 0.15 1.09 -0.75 4.29 4.73 1oneB1 GLU 20 HB2 -0.03 -0.07 -0.07 -0.04 2.09 1.88 1oneB1 GLU 20 HB3 -0.04 0.07 0.05 -0.04 1.99 2.02 1oneB1 GLU 20 HG2 0.00 -0.01 -0.28 -0.04 2.34 2.01 1oneB1 GLU 20 HG3 -0.00 0.08 -0.04 -0.04 2.34 2.34 1oneB1 VAL 21 H -0.04 0.70 0.44 -0.55 8.24 8.80 1oneB1 VAL 21 HA -0.06 0.35 1.33 -0.75 4.13 4.99 1oneB1 VAL 21 HB -0.06 -0.07 -0.01 -0.04 2.12 1.95 1oneB1 VAL 21 HG13 -0.07 -0.00 -0.34 -0.04 0.97 0.52 1oneB1 VAL 21 HG23 -0.09 -0.02 -0.18 -0.04 0.95 0.63 1oneB1 GLU 22 H 0.02 0.80 0.40 -0.55 8.60 9.29 1oneB1 GLU 22 HA 0.05 0.41 1.05 -0.75 4.29 5.05 1oneB1 GLU 22 HB2 0.14 -0.02 -0.00 -0.04 2.09 2.17 1oneB1 GLU 22 HB3 0.05 0.00 -0.15 -0.04 1.99 1.85 1oneB1 GLU 22 HG2 0.03 0.00 -0.23 -0.04 2.34 2.11 1oneB1 GLU 22 HG3 0.07 -0.08 -0.41 -0.04 2.34 1.88 1oneB1 LEU 23 H 0.09 0.62 0.36 -0.55 8.37 8.89 1oneB1 LEU 23 HA 0.01 0.28 1.07 -0.75 4.35 4.95 1oneB1 LEU 23 HB2 0.06 -0.03 0.07 -0.04 1.64 1.70 1oneB1 LEU 23 HB3 0.08 0.02 -0.12 -0.04 1.64 1.58 1oneB1 LEU 23 HG -0.16 -0.06 -0.05 -0.04 1.64 1.33 1oneB1 LEU 23 HD13 -0.13 -0.02 -0.17 -0.04 0.93 0.57 1oneB1 LEU 23 HD23 -0.15 0.07 0.04 -0.04 0.89 0.81 1oneB1 THR 24 H 0.05 0.69 0.36 -0.55 8.28 8.83 1oneB1 THR 24 HA 0.09 0.27 1.05 -0.75 4.39 5.05 1oneB1 THR 24 HB 0.03 -0.10 0.16 -0.04 4.32 4.36 1oneB1 THR 24 HG23 0.01 0.02 -0.11 -0.04 1.22 1.10 1oneB1 THR 25 H 0.18 0.64 0.37 -0.55 8.28 8.92 1oneB1 THR 25 HA 0.07 0.39 0.99 -0.75 4.39 5.09 1oneB1 THR 25 HB 0.06 0.09 0.17 -0.04 4.32 4.60 1oneB1 THR 25 HG23 0.07 -0.00 -0.25 -0.04 1.22 1.00 1oneB1 GLU 26 H 0.05 0.00 0.21 -0.55 8.60 8.32 1oneB1 GLU 26 HA 0.03 0.05 0.41 -0.75 4.29 4.03 1oneB1 GLU 26 HB2 0.03 0.03 -0.05 -0.04 2.09 2.06 1oneB1 GLU 26 HB3 0.02 0.02 0.13 -0.04 1.99 2.12 1oneB1 GLU 26 HG2 0.02 0.19 0.15 -0.04 2.34 2.67 1oneB1 GLU 26 HG3 0.04 0.00 0.27 -0.04 2.34 2.61 1oneB1 LYS 27 H 0.15 -0.02 -0.49 -0.55 8.42 7.51 1oneB1 LYS 27 HA 0.08 0.26 0.87 -0.75 4.32 4.77 1oneB1 LYS 27 HB2 0.45 -0.04 -0.12 -0.04 1.87 2.12 1oneB1 LYS 27 HB3 0.21 0.02 0.07 -0.04 1.79 2.05 1oneB1 LYS 27 HG2 0.06 -0.08 -0.08 -0.04 1.46 1.31 1oneB1 LYS 27 HG3 0.04 0.01 -0.31 -0.04 1.46 1.16 1oneB1 LYS 27 HD2 0.05 0.05 -0.29 -0.04 1.69 1.45 1oneB1 LYS 27 HD3 0.02 0.00 -0.10 -0.04 1.68 1.57 1oneB1 LYS 27 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.92 1oneB1 LYS 27 HE3 0.01 0.18 -0.04 -0.04 2.99 3.10 1oneB1 GLY 28 H 0.09 0.52 -0.08 -0.55 8.43 8.41 1oneB1 GLY 28 HA2 -0.12 0.01 0.28 -0.51 4.01 3.68 1oneB1 GLY 28 HA3 -0.30 0.33 1.19 -0.51 4.01 4.71 1oneB1 VAL 29 H -0.41 0.21 0.16 -0.55 8.24 7.65 1oneB1 VAL 29 HA -0.14 0.22 0.89 -0.75 4.13 4.35 1oneB1 VAL 29 HB -0.17 -0.01 0.11 -0.04 2.12 2.01 1oneB1 VAL 29 HG13 -0.05 -0.01 -0.24 -0.04 0.97 0.63 1oneB1 VAL 29 HG23 -0.08 0.00 -0.12 -0.04 0.95 0.71 1oneB1 PHE 30 H 0.11 0.73 0.30 -0.55 8.34 8.93 1oneB1 PHE 30 HA 0.01 0.11 0.96 -0.75 4.62 4.95 1oneB1 PHE 30 HB2 -0.00 0.02 0.17 -0.04 3.15 3.29 1oneB1 PHE 30 HB3 0.01 -0.05 0.01 -0.04 3.06 2.99 1oneB1 PHE 30 HD2 0.00 0.08 -0.11 -0.04 7.28 7.22 1oneB1 PHE 30 HE2 -0.01 -0.03 -0.20 -0.04 7.38 7.10 1oneB1 PHE 30 HZ -0.01 0.09 -0.25 -0.04 7.32 7.11 1oneB1 ARG 31 H 0.09 0.19 0.19 -0.55 8.46 8.37 1oneB1 ARG 31 HA 0.05 0.44 1.11 -0.75 4.34 5.19 1oneB1 ARG 31 HB2 0.02 0.02 -0.11 -0.04 1.90 1.79 1oneB1 ARG 31 HB3 0.03 -0.02 0.10 -0.04 1.80 1.87 1oneB1 ARG 31 HG2 0.03 -0.09 -0.33 -0.04 1.67 1.24 1oneB1 ARG 31 HG3 0.02 0.05 -0.11 -0.04 1.67 1.59 1oneB1 ARG 31 HD2 0.02 -0.01 -0.09 -0.04 3.22 3.10 1oneB1 ARG 31 HD3 0.02 -0.04 -0.13 -0.04 3.22 3.04 1oneB1 SER 32 H 0.01 0.77 0.43 -0.55 8.46 9.14 1oneB1 SER 32 HA 0.04 0.07 0.85 -0.75 4.49 4.70 1oneB1 SER 32 HB2 -0.04 0.12 0.09 -0.04 3.95 4.08 1oneB1 SER 32 HB3 -0.08 -0.04 0.02 -0.04 3.93 3.79 1oneB1 ILE 33 H 0.00 0.12 0.19 -0.55 8.25 8.01 1oneB1 ILE 33 HA -0.04 0.30 1.18 -0.75 4.18 4.86 1oneB1 ILE 33 HB 0.00 -0.12 -0.00 -0.04 1.89 1.72 1oneB1 ILE 33 HG12 0.00 0.10 -0.19 -0.04 1.49 1.36 1oneB1 ILE 33 HG13 0.02 -0.10 -0.29 -0.04 1.21 0.80 1oneB1 ILE 33 HG23 -0.03 0.04 -0.15 -0.04 0.93 0.76 1oneB1 ILE 33 HD13 0.02 -0.02 -0.09 -0.04 0.88 0.75 1oneB1 VAL 34 H -0.06 0.68 0.29 -0.55 8.24 8.60 1oneB1 VAL 34 HA -0.06 0.09 0.75 -0.75 4.13 4.16 1oneB1 VAL 34 HB -0.08 -0.11 0.25 -0.04 2.12 2.14 1oneB1 VAL 34 HG13 -0.06 0.06 -0.01 -0.04 0.97 0.91 1oneB1 VAL 34 HG23 -0.08 0.06 -0.01 -0.04 0.95 0.88 1oneB1 PRO 35 HA -0.03 0.17 0.53 -0.51 4.44 4.60 1oneB1 PRO 35 HB2 -0.02 -0.02 0.07 -0.04 2.28 2.27 1oneB1 PRO 35 HB3 0.01 -0.04 0.16 -0.04 2.02 2.11 1oneB1 PRO 35 HG2 -0.01 -0.04 -0.06 -0.04 2.03 1.88 1oneB1 PRO 35 HG3 0.01 -0.00 0.06 -0.04 2.03 2.06 1oneB1 PRO 35 HD2 -0.04 0.05 0.16 -0.04 3.68 3.81 1oneB1 PRO 35 HD3 -0.03 0.17 0.26 -0.04 3.65 4.01 1oneB1 SER 36 H -0.04 0.69 0.26 -0.55 8.46 8.82 1oneB1 SER 36 HA -0.04 0.12 0.78 -0.75 4.49 4.59 1oneB1 SER 36 HB2 -0.06 0.08 -0.16 -0.04 3.95 3.78 1oneB1 SER 36 HB3 -0.05 -0.07 0.07 -0.04 3.93 3.84 1oneB1 GLY 37 H -0.03 0.19 0.05 -0.55 8.43 8.09 1oneB1 GLY 37 HA2 -0.03 -0.12 0.66 -0.51 4.01 4.00 1oneB1 GLY 37 HA3 -0.01 0.03 0.22 -0.51 4.01 3.74 1oneB1 ALA 38 H 0.04 -0.07 0.08 -0.55 8.40 7.90 1oneB1 ALA 38 HA 0.03 0.29 0.84 -0.75 4.34 4.74 1oneB1 ALA 38 HB3 0.11 0.02 0.03 -0.04 1.41 1.53 1oneB1 SER 39 H 0.12 -0.01 0.03 -0.55 8.46 8.05 1oneB1 SER 39 HA 0.01 0.27 0.62 -0.75 4.49 4.65 1oneB1 SER 39 HB2 -0.05 0.01 0.13 -0.04 3.95 4.01 1oneB1 SER 39 HB3 -0.00 0.06 0.09 -0.04 3.93 4.03 1oneB1 THR 40 H 0.00 0.52 -0.34 -0.55 8.28 7.91 1oneB1 THR 40 HA -0.01 -0.06 0.54 -0.75 4.39 4.12 1oneB1 THR 40 HB -0.02 0.12 -0.07 -0.04 4.32 4.31 1oneB1 THR 40 HG23 -0.01 -0.02 -0.27 -0.04 1.22 0.89 1oneB1 GLY 41 H -0.01 0.06 0.15 -0.55 8.43 8.08 1oneB1 GLY 41 HA2 -0.05 0.02 0.43 -0.51 4.01 3.91 1oneB1 GLY 41 HA3 -0.02 0.00 0.37 -0.51 4.01 3.85 1oneB1 VAL 42 H -0.13 0.08 0.18 -0.55 8.24 7.82 1oneB1 VAL 42 HA -0.12 0.18 0.40 -0.75 4.13 3.84 1oneB1 VAL 42 HB -0.16 -0.02 0.14 -0.04 2.12 2.04 1oneB1 VAL 42 HG13 -0.68 -0.01 -0.07 -0.04 0.97 0.17 1oneB1 VAL 42 HG23 -0.15 0.02 0.05 -0.04 0.95 0.84 1oneB1 HIS 43 H -0.11 -0.06 -0.34 -0.55 8.41 7.35 1oneB1 HIS 43 HA -0.00 0.26 0.70 -0.75 4.63 4.83 1oneB1 HIS 43 HB2 -0.01 -0.02 -0.06 -0.04 3.26 3.13 1oneB1 HIS 43 HB3 0.00 0.03 0.06 -0.04 3.20 3.25 1oneB1 HIS 43 HD2 -0.03 0.05 -0.00 -0.04 6.97 6.94 1oneB1 HIS 43 HE1 0.04 0.01 -0.05 -0.04 7.75 7.70 1oneB1 GLU 44 H -0.00 0.25 -0.40 -0.55 8.60 7.91 1oneB1 GLU 44 HA 0.02 0.09 0.50 -0.75 4.29 4.15 1oneB1 GLU 44 HB2 -0.01 0.10 0.05 -0.04 2.09 2.19 1oneB1 GLU 44 HB3 -0.01 0.09 0.06 -0.04 1.99 2.09 1oneB1 GLU 44 HG2 0.01 -0.01 0.07 -0.04 2.34 2.37 1oneB1 GLU 44 HG3 -0.00 -0.11 0.12 -0.04 2.34 2.31 1oneB1 ALA 45 H 0.00 0.69 0.29 -0.55 8.40 8.84 1oneB1 ALA 45 HA -0.00 0.01 0.41 -0.75 4.34 4.00 1oneB1 ALA 45 HB3 -0.01 -0.02 -0.06 -0.04 1.41 1.27 1oneB1 LEU 46 H -0.02 0.68 0.24 -0.55 8.37 8.73 1oneB1 LEU 46 HA -0.02 0.18 0.45 -0.75 4.35 4.20 1oneB1 LEU 46 HB2 -0.02 0.02 0.04 -0.04 1.64 1.64 1oneB1 LEU 46 HB3 -0.03 -0.05 -0.01 -0.04 1.64 1.51 1oneB1 LEU 46 HG -0.04 -0.11 -0.84 -0.04 1.64 0.60 1oneB1 LEU 46 HD13 -0.02 0.01 -0.03 -0.04 0.93 0.85 1oneB1 LEU 46 HD23 -0.03 -0.01 -0.07 -0.04 0.89 0.74 1oneB1 GLU 47 H -0.03 0.27 0.17 -0.55 8.60 8.47 1oneB1 GLU 47 HA -0.05 -0.09 0.67 -0.75 4.29 4.07 1oneB1 GLU 47 HB2 -0.04 0.02 0.07 -0.04 2.09 2.11 1oneB1 GLU 47 HB3 -0.03 0.04 0.17 -0.04 1.99 2.13 1oneB1 GLU 47 HG2 -0.06 0.04 -0.30 -0.04 2.34 1.98 1oneB1 GLU 47 HG3 -0.06 -0.05 -0.00 -0.04 2.34 2.19 1oneB1 MET 48 H -0.08 -0.02 0.16 -0.55 8.47 7.98 1oneB1 MET 48 HA -0.05 0.14 0.58 -0.75 4.52 4.44 1oneB1 MET 48 HB2 -0.12 0.00 0.04 -0.04 2.15 2.03 1oneB1 MET 48 HB3 -0.14 -0.13 0.16 -0.04 2.03 1.88 1oneB1 MET 48 HG2 -0.14 -0.13 -0.33 -0.04 2.63 1.99 1oneB1 MET 48 HG3 -0.10 0.12 -0.09 -0.04 2.56 2.44 1oneB1 MET 48 HE3 -0.17 0.04 -0.36 -0.04 2.10 1.56 1oneB1 ARG 49 H -0.02 0.26 0.26 -0.55 8.46 8.41 1oneB1 ARG 49 HA -0.04 0.25 0.82 -0.75 4.34 4.61 1oneB1 ARG 49 HB2 -0.00 0.00 0.08 -0.04 1.90 1.94 1oneB1 ARG 49 HB3 -0.00 0.04 0.13 -0.04 1.80 1.93 1oneB1 ARG 49 HG2 -0.04 -0.07 -0.47 -0.04 1.67 1.04 1oneB1 ARG 49 HG3 -0.02 0.02 -0.04 -0.04 1.67 1.58 1oneB1 ARG 49 HD2 -0.04 -0.06 0.03 -0.04 3.22 3.11 1oneB1 ARG 49 HD3 -0.09 0.09 -0.10 -0.04 3.22 3.09 1oneB1 ASP 50 H 0.02 0.49 0.19 -0.55 8.40 8.56 1oneB1 ASP 50 HA 0.08 0.10 0.38 -0.75 4.63 4.44 1oneB1 ASP 50 HB2 0.11 -0.10 0.04 -0.04 2.71 2.71 1oneB1 ASP 50 HB3 0.09 0.05 -0.02 -0.04 2.70 2.78 1oneB1 GLY 51 H 0.06 0.51 0.09 -0.55 8.43 8.54 1oneB1 GLY 51 HA2 0.05 0.11 0.34 -0.51 4.01 4.00 1oneB1 GLY 51 HA3 0.04 0.12 0.31 -0.51 4.01 3.97 1oneB1 ASP 52 H 0.09 0.01 -0.22 -0.55 8.40 7.74 1oneB1 ASP 52 HA 0.04 0.19 0.71 -0.75 4.63 4.82 1oneB1 ASP 52 HB2 0.07 0.12 0.02 -0.04 2.71 2.87 1oneB1 ASP 52 HB3 0.12 -0.07 0.16 -0.04 2.70 2.86 1oneB1 LYS 53 H 0.03 0.34 0.09 -0.55 8.42 8.33 1oneB1 LYS 53 HA 0.05 0.03 0.11 -0.75 4.32 3.76 1oneB1 LYS 53 HB2 0.02 0.02 0.05 -0.04 1.87 1.93 1oneB1 LYS 53 HB3 0.03 0.03 0.05 -0.04 1.79 1.86 1oneB1 LYS 53 HG2 0.04 -0.00 -0.18 -0.04 1.46 1.28 1oneB1 LYS 53 HG3 0.03 0.10 0.03 -0.04 1.46 1.58 1oneB1 LYS 53 HD2 0.02 0.02 0.01 -0.04 1.69 1.71 1oneB1 LYS 53 HD3 0.02 -0.01 0.00 -0.04 1.68 1.65 1oneB1 LYS 53 HE2 0.02 0.00 0.00 -0.04 2.99 2.98 1oneB1 LYS 53 HE3 0.03 0.02 -0.02 -0.04 2.99 2.97 1oneB1 SER 54 H 0.02 0.04 -0.51 -0.55 8.46 7.46 1oneB1 SER 54 HA -0.01 0.18 0.57 -0.75 4.49 4.48 1oneB1 SER 54 HB2 -0.03 0.04 0.12 -0.04 3.95 4.03 1oneB1 SER 54 HB3 -0.01 0.01 0.02 -0.04 3.93 3.91 1oneB1 LYS 55 H 0.04 0.56 -0.26 -0.55 8.42 8.21 1oneB1 LYS 55 HA -0.25 0.20 0.84 -0.75 4.32 4.36 1oneB1 LYS 55 HB2 0.14 -0.08 0.12 -0.04 1.87 2.01 1oneB1 LYS 55 HB3 -0.45 0.00 0.02 -0.04 1.79 1.33 1oneB1 LYS 55 HG2 -0.05 -0.10 -0.43 -0.04 1.46 0.84 1oneB1 LYS 55 HG3 -0.03 -0.02 -0.05 -0.04 1.46 1.32 1oneB1 LYS 55 HD2 -0.36 -0.03 0.02 -0.04 1.69 1.27 1oneB1 LYS 55 HD3 -0.26 0.18 0.11 -0.04 1.68 1.67 1oneB1 LYS 55 HE2 -0.07 -0.03 -0.04 -0.04 2.99 2.81 1oneB1 LYS 55 HE3 -0.12 0.02 0.00 -0.04 2.99 2.84 1oneB1 TRP 56 H -0.25 0.25 0.09 -0.55 7.97 7.52 1oneB1 TRP 56 HA 0.04 0.14 0.33 -0.75 4.62 4.38 1oneB1 TRP 56 HB2 0.00 -0.05 -0.05 -0.04 3.23 3.09 1oneB1 TRP 56 HB3 0.02 0.10 0.16 -0.04 3.23 3.47 1oneB1 TRP 56 HD1 0.16 0.12 0.05 -0.04 7.22 7.51 1oneB1 TRP 56 HE1 0.27 0.05 -0.02 -0.04 10.20 10.45 1oneB1 TRP 56 HE3 -0.00 -0.00 -0.17 -0.04 7.59 7.37 1oneB1 TRP 56 HZ2 0.03 0.06 -0.01 -0.04 7.44 7.48 1oneB1 TRP 56 HZ3 -0.00 -0.02 0.00 -0.04 7.13 7.07 1oneB1 TRP 56 HH2 0.00 0.04 0.01 -0.04 7.19 7.20 1oneB1 MET 57 H 0.08 0.12 -0.37 -0.55 8.47 7.76 1oneB1 MET 57 HA 0.07 0.16 0.26 -0.75 4.52 4.26 1oneB1 MET 57 HB2 0.09 0.06 0.19 -0.04 2.15 2.45 1oneB1 MET 57 HB3 0.06 0.03 0.14 -0.04 2.03 2.22 1oneB1 MET 57 HG2 0.15 -0.22 -0.83 -0.04 2.63 1.69 1oneB1 MET 57 HG3 0.10 0.06 -0.14 -0.04 2.56 2.54 1oneB1 MET 57 HE3 0.04 0.01 -0.00 -0.04 2.10 2.11 1oneB1 GLY 58 H 0.16 0.44 -0.49 -0.55 8.43 7.99 1oneB1 GLY 58 HA2 0.10 -0.13 -0.18 -0.51 4.01 3.29 1oneB1 GLY 58 HA3 0.07 0.18 0.36 -0.51 4.01 4.11 1oneB1 LYS 59 H 0.17 0.65 -0.29 -0.55 8.42 8.39 1oneB1 LYS 59 HA 0.02 0.15 0.84 -0.75 4.32 4.57 1oneB1 LYS 59 HB2 0.06 0.08 0.17 -0.04 1.87 2.14 1oneB1 LYS 59 HB3 -0.03 -0.03 0.20 -0.04 1.79 1.89 1oneB1 LYS 59 HG2 0.03 -0.02 -0.12 -0.04 1.46 1.31 1oneB1 LYS 59 HG3 0.07 0.13 -0.15 -0.04 1.46 1.47 1oneB1 LYS 59 HD2 0.06 0.04 -0.01 -0.04 1.69 1.74 1oneB1 LYS 59 HD3 0.02 -0.06 0.01 -0.04 1.68 1.61 1oneB1 LYS 59 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 1oneB1 LYS 59 HE3 0.03 0.03 -0.02 -0.04 2.99 2.99 1oneB1 GLY 60 H 0.16 0.05 -0.30 -0.55 8.43 7.80 1oneB1 GLY 60 HA2 -0.68 0.12 0.40 -0.51 4.01 3.35 1oneB1 GLY 60 HA3 0.03 -0.02 0.33 -0.51 4.01 3.84 1oneB1 VAL 61 H -0.51 0.16 0.15 -0.55 8.24 7.49 1oneB1 VAL 61 HA -0.13 0.27 0.90 -0.75 4.13 4.41 1oneB1 VAL 61 HB -0.17 -0.08 0.12 -0.04 2.12 1.96 1oneB1 VAL 61 HG13 -0.20 0.10 -0.15 -0.04 0.97 0.68 1oneB1 VAL 61 HG23 -0.32 -0.03 -0.21 -0.04 0.95 0.35 1oneB1 LEU 62 H -0.09 0.11 -0.08 -0.55 8.37 7.77 1oneB1 LEU 62 HA -0.05 0.10 0.38 -0.75 4.35 4.03 1oneB1 LEU 62 HB2 0.08 0.02 0.02 -0.04 1.64 1.72 1oneB1 LEU 62 HB3 0.06 0.09 0.01 -0.04 1.64 1.77 1oneB1 LEU 62 HG 0.07 -0.14 0.08 -0.04 1.64 1.61 1oneB1 LEU 62 HD13 0.29 0.03 0.01 -0.04 0.93 1.22 1oneB1 LEU 62 HD23 0.07 0.02 0.01 -0.04 0.89 0.95 1oneB1 HIS 63 H 0.10 0.09 -0.33 -0.55 8.41 7.72 1oneB1 HIS 63 HA -0.02 0.12 0.45 -0.75 4.63 4.44 1oneB1 HIS 63 HB2 -0.00 0.02 -0.01 -0.04 3.26 3.23 1oneB1 HIS 63 HB3 -0.02 -0.01 -0.10 -0.04 3.20 3.03 1oneB1 HIS 63 HD2 -0.01 -0.10 0.07 -0.04 6.97 6.88 1oneB1 HIS 63 HE1 -0.01 0.06 -0.03 -0.04 7.75 7.73 1oneB1 ALA 64 H -0.06 0.08 -0.26 -0.55 8.40 7.61 1oneB1 ALA 64 HA -0.18 0.23 0.44 -0.75 4.34 4.08 1oneB1 ALA 64 HB3 -0.12 0.03 0.02 -0.04 1.41 1.30 1oneB1 VAL 65 H -0.08 0.56 -0.19 -0.55 8.24 7.98 1oneB1 VAL 65 HA -0.11 0.01 0.45 -0.75 4.13 3.72 1oneB1 VAL 65 HB -0.09 0.04 0.09 -0.04 2.12 2.12 1oneB1 VAL 65 HG13 -0.15 -0.02 -0.23 -0.04 0.97 0.53 1oneB1 VAL 65 HG23 -0.15 0.00 -0.18 -0.04 0.95 0.58 1oneB1 LYS 66 H 0.00 0.65 -0.13 -0.55 8.42 8.40 1oneB1 LYS 66 HA -0.00 -0.01 0.40 -0.75 4.32 3.95 1oneB1 LYS 66 HB2 0.04 0.04 0.15 -0.04 1.87 2.05 1oneB1 LYS 66 HB3 0.10 0.10 0.13 -0.04 1.79 2.09 1oneB1 LYS 66 HG2 0.04 0.01 -0.07 -0.04 1.46 1.41 1oneB1 LYS 66 HG3 0.03 -0.04 0.09 -0.04 1.46 1.49 1oneB1 LYS 66 HD2 0.02 -0.03 0.00 -0.04 1.69 1.65 1oneB1 LYS 66 HD3 0.02 0.01 -0.02 -0.04 1.68 1.65 1oneB1 LYS 66 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.95 1oneB1 LYS 66 HE3 0.02 0.03 -0.01 -0.04 2.99 2.98 1oneB1 ASN 67 H 0.01 0.52 -0.27 -0.55 8.53 8.24 1oneB1 ASN 67 HA 0.03 0.03 0.47 -0.75 4.76 4.54 1oneB1 ASN 67 HB2 -0.08 0.11 0.27 -0.04 2.88 3.14 1oneB1 ASN 67 HB3 -0.04 -0.12 0.09 -0.04 2.79 2.68 1oneB1 ASN 67 HD21 -0.58 -0.05 -0.05 -0.04 7.03 6.31 1oneB1 ASN 67 HD22 -0.29 0.39 0.10 -0.04 7.74 7.90 1oneB1 VAL 68 H -0.05 0.48 -0.15 -0.55 8.24 7.97 1oneB1 VAL 68 HA -0.02 -0.04 0.43 -0.75 4.13 3.74 1oneB1 VAL 68 HB -0.10 0.12 0.19 -0.04 2.12 2.29 1oneB1 VAL 68 HG13 -0.08 -0.01 -0.29 -0.04 0.97 0.56 1oneB1 VAL 68 HG23 -0.08 0.06 0.07 -0.04 0.95 0.96 1oneB1 ASN 69 H -0.06 0.63 0.05 -0.55 8.53 8.61 1oneB1 ASN 69 HA 0.00 0.07 0.46 -0.75 4.76 4.53 1oneB1 ASN 69 HB2 -0.02 0.00 0.15 -0.04 2.88 2.97 1oneB1 ASN 69 HB3 0.03 0.01 0.07 -0.04 2.79 2.86 1oneB1 ASN 69 HD21 -0.41 0.39 0.19 -0.04 7.03 7.16 1oneB1 ASN 69 HD22 -0.10 -0.06 -0.01 -0.04 7.74 7.53 1oneB1 ASP 70 H 0.02 0.73 -0.04 -0.55 8.40 8.56 1oneB1 ASP 70 HA 0.04 0.16 0.86 -0.75 4.63 4.94 1oneB1 ASP 70 HB2 0.03 0.11 0.07 -0.04 2.71 2.89 1oneB1 ASP 70 HB3 0.03 -0.03 0.08 -0.04 2.70 2.74 1oneB1 VAL 71 H 0.03 0.38 -0.05 -0.55 8.24 8.06 1oneB1 VAL 71 HA 0.05 0.22 1.08 -0.75 4.13 4.73 1oneB1 VAL 71 HB 0.03 0.06 0.22 -0.04 2.12 2.39 1oneB1 VAL 71 HG13 0.03 -0.01 -0.06 -0.04 0.97 0.89 1oneB1 VAL 71 HG23 0.04 -0.00 -0.08 -0.04 0.95 0.86 1oneB1 ILE 72 H 0.05 0.51 0.28 -0.55 8.25 8.54 1oneB1 ILE 72 HA 0.18 0.05 0.38 -0.75 4.18 4.04 1oneB1 ILE 72 HB 0.04 0.05 0.22 -0.04 1.89 2.16 1oneB1 ILE 72 HG12 0.09 0.00 -0.03 -0.04 1.49 1.51 1oneB1 ILE 72 HG13 0.04 0.08 -0.02 -0.04 1.21 1.27 1oneB1 ILE 72 HG23 0.15 -0.02 -0.16 -0.04 0.93 0.86 1oneB1 ILE 72 HD13 0.00 -0.03 -0.16 -0.04 0.88 0.65 1oneB1 ALA 73 H 0.05 0.78 0.06 -0.55 8.40 8.74 1oneB1 ALA 73 HA 0.07 -0.12 0.36 -0.75 4.34 3.89 1oneB1 ALA 73 HB3 0.04 0.04 0.14 -0.04 1.41 1.59 1oneB1 PRO 74 HA 0.07 0.04 0.41 -0.51 4.44 4.45 1oneB1 PRO 74 HB2 0.07 0.04 -0.03 -0.04 2.28 2.32 1oneB1 PRO 74 HB3 0.05 -0.00 0.09 -0.04 2.02 2.12 1oneB1 PRO 74 HG2 0.06 0.17 -0.04 -0.04 2.03 2.18 1oneB1 PRO 74 HG3 0.05 0.04 0.05 -0.04 2.03 2.12 1oneB1 PRO 74 HD2 0.08 0.02 -0.80 -0.04 3.68 2.94 1oneB1 PRO 74 HD3 0.06 0.30 -0.06 -0.04 3.65 3.91 1oneB1 ALA 75 H 0.14 0.40 -0.20 -0.55 8.40 8.20 1oneB1 ALA 75 HA 0.14 0.00 0.38 -0.75 4.34 4.11 1oneB1 ALA 75 HB3 0.29 0.02 0.09 -0.04 1.41 1.77 1oneB1 PHE 76 H 0.29 0.74 -0.12 -0.55 8.34 8.70 1oneB1 PHE 76 HA -0.59 -0.03 0.42 -0.75 4.62 3.66 1oneB1 PHE 76 HB2 0.05 0.05 0.02 -0.04 3.15 3.23 1oneB1 PHE 76 HB3 -0.03 0.05 0.02 -0.04 3.06 3.06 1oneB1 PHE 76 HD2 -0.03 0.05 -0.22 -0.04 7.28 7.04 1oneB1 PHE 76 HE2 -0.04 -0.01 -0.07 -0.04 7.38 7.22 1oneB1 PHE 76 HZ -0.07 -0.05 -0.09 -0.04 7.32 7.08 1oneB1 VAL 77 H 0.16 0.79 -0.01 -0.55 8.24 8.63 1oneB1 VAL 77 HA 0.11 0.03 0.47 -0.75 4.13 3.98 1oneB1 VAL 77 HB 0.07 0.06 0.14 -0.04 2.12 2.35 1oneB1 VAL 77 HG13 0.04 0.04 -0.04 -0.04 0.97 0.97 1oneB1 VAL 77 HG23 0.09 0.00 -0.16 -0.04 0.95 0.84 1oneB1 LYS 78 H 0.04 0.62 -0.10 -0.55 8.42 8.43 1oneB1 LYS 78 HA 0.00 -0.01 0.37 -0.75 4.32 3.93 1oneB1 LYS 78 HB2 0.03 -0.03 0.12 -0.04 1.87 1.95 1oneB1 LYS 78 HB3 0.04 0.11 0.14 -0.04 1.79 2.03 1oneB1 LYS 78 HG2 0.02 0.02 -0.29 -0.04 1.46 1.16 1oneB1 LYS 78 HG3 0.01 -0.04 0.05 -0.04 1.46 1.44 1oneB1 LYS 78 HD2 0.03 -0.03 -0.01 -0.04 1.69 1.64 1oneB1 LYS 78 HD3 0.04 0.00 -0.03 -0.04 1.68 1.65 1oneB1 LYS 78 HE2 0.02 0.01 -0.04 -0.04 2.99 2.94 1oneB1 LYS 78 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.93 1oneB1 ALA 79 H -0.13 0.44 -0.33 -0.55 8.40 7.84 1oneB1 ALA 79 HA -0.07 -0.01 0.39 -0.75 4.34 3.89 1oneB1 ALA 79 HB3 -0.42 -0.01 0.05 -0.04 1.41 0.99 1oneB1 ASN 80 H -0.13 0.43 -0.33 -0.55 8.53 7.95 1oneB1 ASN 80 HA -0.07 0.01 0.35 -0.75 4.76 4.30 1oneB1 ASN 80 HB2 -0.04 0.10 -0.10 -0.04 2.88 2.80 1oneB1 ASN 80 HB3 -0.06 0.09 0.04 -0.04 2.79 2.82 1oneB1 ASN 80 HD21 -0.02 -0.06 0.03 -0.04 7.03 6.94 1oneB1 ASN 80 HD22 -0.02 0.01 0.03 -0.04 7.74 7.71 1oneB1 ILE 81 H -0.30 0.14 -0.05 -0.55 8.25 7.50 1oneB1 ILE 81 HA -0.18 0.13 0.42 -0.75 4.18 3.80 1oneB1 ILE 81 HB -0.57 -0.03 -0.02 -0.04 1.89 1.23 1oneB1 ILE 81 HG12 -0.47 0.02 -0.11 -0.04 1.49 0.88 1oneB1 ILE 81 HG13 -0.66 0.03 -0.20 -0.04 1.21 0.34 1oneB1 ILE 81 HG23 -0.20 -0.03 -0.28 -0.04 0.93 0.37 1oneB1 ILE 81 HD13 -1.95 -0.01 -0.03 -0.04 0.88 -1.15 1oneB1 ASP 82 H -0.07 0.15 0.11 -0.55 8.40 8.04 1oneB1 ASP 82 HA -0.02 0.20 0.74 -0.75 4.63 4.79 1oneB1 ASP 82 HB2 -0.02 0.14 0.11 -0.04 2.71 2.89 1oneB1 ASP 82 HB3 -0.02 -0.03 0.21 -0.04 2.70 2.82 1oneB1 VAL 83 H 0.00 0.31 0.08 -0.55 8.24 8.08 1oneB1 VAL 83 HA 0.06 0.05 0.13 -0.75 4.13 3.61 1oneB1 VAL 83 HB -0.01 0.09 0.01 -0.04 2.12 2.17 1oneB1 VAL 83 HG13 0.07 0.02 -0.04 -0.04 0.97 0.98 1oneB1 VAL 83 HG23 -0.07 0.00 -0.19 -0.04 0.95 0.65 1oneB1 LYS 84 H -0.01 0.09 -0.43 -0.55 8.42 7.52 1oneB1 LYS 84 HA 0.06 0.08 0.45 -0.75 4.32 4.16 1oneB1 LYS 84 HB2 0.01 -0.00 -0.08 -0.04 1.87 1.76 1oneB1 LYS 84 HB3 0.05 0.05 0.02 -0.04 1.79 1.87 1oneB1 LYS 84 HG2 -0.08 0.01 -0.01 -0.04 1.46 1.34 1oneB1 LYS 84 HG3 -0.03 -0.06 -0.02 -0.04 1.46 1.31 1oneB1 LYS 84 HD2 -0.01 0.03 -0.04 -0.04 1.69 1.62 1oneB1 LYS 84 HD3 -0.04 0.07 -0.08 -0.04 1.68 1.58 1oneB1 LYS 84 HE2 0.00 -0.02 -0.05 -0.04 2.99 2.87 1oneB1 LYS 84 HE3 -0.01 0.05 -0.04 -0.04 2.99 2.95 1oneB1 ASP 85 H 0.02 0.54 -0.37 -0.55 8.40 8.04 1oneB1 ASP 85 HA 0.03 0.16 0.72 -0.75 4.63 4.79 1oneB1 ASP 85 HB2 0.01 0.05 0.11 -0.04 2.71 2.84 1oneB1 ASP 85 HB3 0.00 0.04 0.27 -0.04 2.70 2.97 1oneB1 GLN 86 H 0.05 0.42 -0.05 -0.55 8.47 8.35 1oneB1 GLN 86 HA 0.07 0.12 0.36 -0.75 4.36 4.16 1oneB1 GLN 86 HB2 0.06 0.16 0.06 -0.04 2.15 2.39 1oneB1 GLN 86 HB3 0.02 0.05 0.07 -0.04 2.02 2.12 1oneB1 GLN 86 HG2 0.04 0.03 -0.08 -0.04 2.40 2.35 1oneB1 GLN 86 HG3 0.05 -0.17 -0.10 -0.04 2.39 2.13 1oneB1 GLN 86 HE21 0.05 0.31 0.13 -0.04 6.97 7.42 1oneB1 GLN 86 HE22 0.05 -0.25 0.06 -0.04 7.69 7.52 1oneB1 LYS 87 H 0.02 0.22 -0.11 -0.55 8.42 8.00 1oneB1 LYS 87 HA 0.03 -0.01 0.37 -0.75 4.32 3.95 1oneB1 LYS 87 HB2 0.01 0.04 0.03 -0.04 1.87 1.91 1oneB1 LYS 87 HB3 0.01 0.04 -0.01 -0.04 1.79 1.78 1oneB1 LYS 87 HG2 0.01 -0.02 0.02 -0.04 1.46 1.43 1oneB1 LYS 87 HG3 0.01 -0.02 0.07 -0.04 1.46 1.47 1oneB1 LYS 87 HD2 0.00 0.03 0.02 -0.04 1.69 1.70 1oneB1 LYS 87 HD3 0.00 0.01 -0.01 -0.04 1.68 1.64 1oneB1 LYS 87 HE2 -0.00 -0.03 -0.00 -0.04 2.99 2.91 1oneB1 LYS 87 HE3 -0.00 0.08 0.02 -0.04 2.99 3.05 1oneB1 ALA 88 H 0.02 0.18 -0.32 -0.55 8.40 7.73 1oneB1 ALA 88 HA 0.03 0.06 0.41 -0.75 4.34 4.08 1oneB1 ALA 88 HB3 -0.01 0.07 0.07 -0.04 1.41 1.50 1oneB1 VAL 89 H 0.05 0.42 -0.22 -0.55 8.24 7.93 1oneB1 VAL 89 HA 0.04 0.06 0.35 -0.75 4.13 3.84 1oneB1 VAL 89 HB 0.10 0.10 0.20 -0.04 2.12 2.47 1oneB1 VAL 89 HG13 0.24 -0.02 -0.14 -0.04 0.97 1.00 1oneB1 VAL 89 HG23 0.12 0.08 -0.09 -0.04 0.95 1.01 1oneB1 ASP 90 H 0.08 0.65 -0.09 -0.55 8.40 8.48 1oneB1 ASP 90 HA 0.10 0.00 0.51 -0.75 4.63 4.48 1oneB1 ASP 90 HB2 0.04 0.15 0.17 -0.04 2.71 3.03 1oneB1 ASP 90 HB3 0.04 -0.07 0.06 -0.04 2.70 2.69 1oneB1 ASP 91 H 0.06 0.77 -0.05 -0.55 8.40 8.63 1oneB1 ASP 91 HA 0.02 -0.02 0.38 -0.75 4.63 4.26 1oneB1 ASP 91 HB2 0.04 0.08 0.12 -0.04 2.71 2.92 1oneB1 ASP 91 HB3 0.02 -0.00 -0.01 -0.04 2.70 2.66 1oneB1 PHE 92 H 0.18 0.46 -0.37 -0.55 8.34 8.05 1oneB1 PHE 92 HA -0.03 0.05 0.45 -0.75 4.62 4.34 1oneB1 PHE 92 HB2 -0.11 0.05 0.11 -0.04 3.15 3.16 1oneB1 PHE 92 HB3 -0.06 0.16 0.17 -0.04 3.06 3.29 1oneB1 PHE 92 HD2 0.01 -0.01 -0.14 -0.04 7.28 7.10 1oneB1 PHE 92 HE2 0.05 0.01 -0.08 -0.04 7.38 7.31 1oneB1 PHE 92 HZ 0.01 -0.04 -0.32 -0.04 7.32 6.93 1oneB1 LEU 93 H 0.22 0.42 -0.16 -0.55 8.37 8.30 1oneB1 LEU 93 HA 0.11 0.05 0.40 -0.75 4.35 4.14 1oneB1 LEU 93 HB2 0.12 0.04 0.21 -0.04 1.64 1.97 1oneB1 LEU 93 HB3 0.08 -0.08 0.00 -0.04 1.64 1.61 1oneB1 LEU 93 HG 0.44 0.20 0.04 -0.04 1.64 2.28 1oneB1 LEU 93 HD13 0.11 -0.02 -0.07 -0.04 0.93 0.91 1oneB1 LEU 93 HD23 0.27 -0.01 -0.03 -0.04 0.89 1.08 1oneB1 ILE 94 H 0.02 0.81 0.00 -0.55 8.25 8.53 1oneB1 ILE 94 HA -0.02 -0.05 0.42 -0.75 4.18 3.77 1oneB1 ILE 94 HB -0.01 0.08 0.16 -0.04 1.89 2.08 1oneB1 ILE 94 HG12 -0.01 -0.02 0.02 -0.04 1.49 1.44 1oneB1 ILE 94 HG13 0.01 -0.02 0.05 -0.04 1.21 1.21 1oneB1 ILE 94 HG23 -0.02 0.00 -0.15 -0.04 0.93 0.72 1oneB1 ILE 94 HD13 0.00 -0.04 -0.10 -0.04 0.88 0.71 1oneB1 SER 95 H -0.08 0.62 -0.16 -0.55 8.46 8.29 1oneB1 SER 95 HA -0.08 -0.02 0.48 -0.75 4.49 4.12 1oneB1 SER 95 HB2 -0.07 -0.08 0.10 -0.04 3.95 3.87 1oneB1 SER 95 HB3 -0.14 0.21 0.18 -0.04 3.93 4.13 1oneB1 LEU 96 H -0.26 0.49 -0.27 -0.55 8.37 7.79 1oneB1 LEU 96 HA -0.19 0.03 0.34 -0.75 4.35 3.78 1oneB1 LEU 96 HB2 -0.55 0.09 0.09 -0.04 1.64 1.23 1oneB1 LEU 96 HB3 -0.15 0.01 0.11 -0.04 1.64 1.57 1oneB1 LEU 96 HG -0.05 -0.05 -0.19 -0.04 1.64 1.31 1oneB1 LEU 96 HD13 -0.10 0.01 0.02 -0.04 0.93 0.82 1oneB1 LEU 96 HD23 0.08 -0.01 -0.12 -0.04 0.89 0.80 1oneB1 ASP 97 H -0.07 0.39 -0.20 -0.55 8.40 7.96 1oneB1 ASP 97 HA -0.04 0.03 0.58 -0.75 4.63 4.45 1oneB1 ASP 97 HB2 -0.03 -0.00 0.10 -0.04 2.71 2.74 1oneB1 ASP 97 HB3 -0.04 0.20 0.21 -0.04 2.70 3.04 1oneB1 GLY 98 H -0.05 0.69 0.06 -0.55 8.43 8.58 1oneB1 GLY 98 HA2 -0.04 0.02 0.30 -0.51 4.01 3.79 1oneB1 GLY 98 HA3 -0.04 0.11 0.32 -0.51 4.01 3.89 1oneB1 THR 99 H -0.03 0.01 -0.34 -0.55 8.28 7.38 1oneB1 THR 99 HA -0.01 0.31 0.95 -0.75 4.39 4.88 1oneB1 THR 99 HB -0.01 0.02 0.11 -0.04 4.32 4.40 1oneB1 THR 99 HG23 -0.01 0.14 -0.11 -0.04 1.22 1.19 1oneB1 ALA 100 H -0.01 0.21 0.16 -0.55 8.40 8.21 1oneB1 ALA 100 HA -0.01 0.15 0.44 -0.75 4.34 4.17 1oneB1 ALA 100 HB3 -0.00 0.03 0.10 -0.04 1.41 1.49 1oneB1 ASN 101 H -0.01 -0.02 -0.15 -0.55 8.53 7.80 1oneB1 ASN 101 HA -0.00 0.39 1.02 -0.75 4.76 5.41 1oneB1 ASN 101 HB2 0.00 0.06 0.16 -0.04 2.88 3.06 1oneB1 ASN 101 HB3 0.01 0.09 -0.06 -0.04 2.79 2.79 1oneB1 ASN 101 HD21 -0.00 0.02 -0.03 -0.04 7.03 6.98 1oneB1 ASN 101 HD22 -0.00 0.13 -0.01 -0.04 7.74 7.82 1oneB1 LYS 102 H -0.02 0.31 -0.38 -0.55 8.42 7.78 1oneB1 LYS 102 HA -0.03 0.04 0.27 -0.75 4.32 3.85 1oneB1 LYS 102 HB2 -0.02 0.16 -0.21 -0.04 1.87 1.75 1oneB1 LYS 102 HB3 -0.03 -0.10 0.03 -0.04 1.79 1.64 1oneB1 LYS 102 HG2 -0.02 -0.00 -0.00 -0.04 1.46 1.39 1oneB1 LYS 102 HG3 -0.02 0.11 -0.11 -0.04 1.46 1.41 1oneB1 LYS 102 HD2 -0.02 0.13 -0.05 -0.04 1.69 1.71 1oneB1 LYS 102 HD3 -0.02 -0.10 0.01 -0.04 1.68 1.53 1oneB1 LYS 102 HE2 -0.01 -0.14 -0.07 -0.04 2.99 2.72 1oneB1 LYS 102 HE3 -0.01 -0.06 -0.05 -0.04 2.99 2.82 1oneB1 SER 103 H -0.02 0.02 -0.20 -0.55 8.46 7.71 1oneB1 SER 103 HA -0.04 0.18 0.58 -0.75 4.49 4.46 1oneB1 SER 103 HB2 -0.01 0.10 0.05 -0.04 3.95 4.05 1oneB1 SER 103 HB3 -0.01 0.04 -0.08 -0.04 3.93 3.83 1oneB1 LYS 104 H -0.03 -0.06 -0.18 -0.55 8.42 7.60 1oneB1 LYS 104 HA -0.01 0.18 0.57 -0.75 4.32 4.31 1oneB1 LYS 104 HB2 -0.01 0.01 0.10 -0.04 1.87 1.93 1oneB1 LYS 104 HB3 -0.02 -0.11 0.19 -0.04 1.79 1.80 1oneB1 LYS 104 HG2 -0.01 -0.01 -0.19 -0.04 1.46 1.21 1oneB1 LYS 104 HG3 0.01 -0.04 0.05 -0.04 1.46 1.44 1oneB1 LYS 104 HD2 -0.02 0.18 0.08 -0.04 1.69 1.90 1oneB1 LYS 104 HD3 -0.00 -0.06 0.02 -0.04 1.68 1.59 1oneB1 LYS 104 HE2 -0.01 -0.14 0.02 -0.04 2.99 2.82 1oneB1 LYS 104 HE3 -0.02 0.19 0.13 -0.04 2.99 3.25 1oneB1 LEU 105 H -0.04 -0.07 -0.06 -0.55 8.37 7.65 1oneB1 LEU 105 HA -0.07 0.20 0.69 -0.75 4.35 4.42 1oneB1 LEU 105 HB2 -0.04 -0.07 0.05 -0.04 1.64 1.54 1oneB1 LEU 105 HB3 -0.04 -0.03 -0.04 -0.04 1.64 1.49 1oneB1 LEU 105 HG -0.03 -0.01 -0.06 -0.04 1.64 1.50 1oneB1 LEU 105 HD13 -0.01 0.01 -0.13 -0.04 0.93 0.76 1oneB1 LEU 105 HD23 -0.01 0.04 -0.11 -0.04 0.89 0.77 1oneB1 GLY 106 H -0.07 0.11 -0.13 -0.55 8.43 7.80 1oneB1 GLY 106 HA2 -0.08 0.21 0.47 -0.51 4.01 4.09 1oneB1 GLY 106 HA3 -0.12 0.04 0.75 -0.51 4.01 4.17 1oneB1 ALA 107 H -0.05 0.78 0.33 -0.55 8.40 8.90 1oneB1 ALA 107 HA -0.04 0.05 0.54 -0.75 4.34 4.13 1oneB1 ALA 107 HB3 -0.03 0.03 -0.11 -0.04 1.41 1.26 1oneB1 ASN 108 H -0.07 0.12 -0.11 -0.55 8.53 7.92 1oneB1 ASN 108 HA -0.07 0.08 0.51 -0.75 4.76 4.53 1oneB1 ASN 108 HB2 -0.09 -0.03 0.10 -0.04 2.88 2.83 1oneB1 ASN 108 HB3 -0.07 0.08 0.10 -0.04 2.79 2.85 1oneB1 ASN 108 HD21 -0.10 0.57 0.15 -0.04 7.03 7.61 1oneB1 ASN 108 HD22 -0.10 -0.02 0.03 -0.04 7.74 7.60 1oneB1 ALA 109 H -0.08 0.23 -0.42 -0.55 8.40 7.59 1oneB1 ALA 109 HA -0.08 0.08 0.60 -0.75 4.34 4.19 1oneB1 ALA 109 HB3 -0.08 0.02 0.04 -0.04 1.41 1.35 1oneB1 ILE 110 H -0.05 0.48 -0.05 -0.55 8.25 8.07 1oneB1 ILE 110 HA -0.01 0.04 0.34 -0.75 4.18 3.79 1oneB1 ILE 110 HB -0.03 0.05 0.17 -0.04 1.89 2.04 1oneB1 ILE 110 HG12 0.01 0.01 -0.03 -0.04 1.49 1.44 1oneB1 ILE 110 HG13 -0.02 0.01 -0.02 -0.04 1.21 1.14 1oneB1 ILE 110 HG23 0.01 0.02 -0.14 -0.04 0.93 0.77 1oneB1 ILE 110 HD13 -0.02 -0.02 -0.07 -0.04 0.88 0.73 1oneB1 LEU 111 H -0.05 0.66 -0.05 -0.55 8.37 8.39 1oneB1 LEU 111 HA -0.06 0.07 0.39 -0.75 4.35 3.99 1oneB1 LEU 111 HB2 -0.06 0.12 0.08 -0.04 1.64 1.74 1oneB1 LEU 111 HB3 -0.07 0.00 0.04 -0.04 1.64 1.56 1oneB1 LEU 111 HG -0.13 -0.05 -0.37 -0.04 1.64 1.04 1oneB1 LEU 111 HD13 -0.11 -0.03 -0.27 -0.04 0.93 0.48 1oneB1 LEU 111 HD23 -0.08 -0.02 -0.19 -0.04 0.89 0.57 1oneB1 GLY 112 H -0.08 0.31 -0.38 -0.55 8.43 7.73 1oneB1 GLY 112 HA2 -0.09 -0.05 0.22 -0.51 4.01 3.58 1oneB1 GLY 112 HA3 -0.08 0.12 0.16 -0.51 4.01 3.70 1oneB1 VAL 113 H -0.08 0.40 -0.27 -0.55 8.24 7.75 1oneB1 VAL 113 HA -0.13 0.03 0.42 -0.75 4.13 3.70 1oneB1 VAL 113 HB -0.07 0.12 0.08 -0.04 2.12 2.22 1oneB1 VAL 113 HG13 -0.40 -0.00 -0.11 -0.04 0.97 0.41 1oneB1 VAL 113 HG23 -0.11 0.05 -0.02 -0.04 0.95 0.83 1oneB1 SER 114 H -0.05 0.55 -0.12 -0.55 8.46 8.29 1oneB1 SER 114 HA 0.02 0.03 0.37 -0.75 4.49 4.15 1oneB1 SER 114 HB2 0.01 0.10 0.14 -0.04 3.95 4.16 1oneB1 SER 114 HB3 -0.05 0.16 0.22 -0.04 3.93 4.21 1oneB1 LEU 115 H -0.14 0.71 -0.07 -0.55 8.37 8.33 1oneB1 LEU 115 HA -0.20 0.01 0.42 -0.75 4.35 3.82 1oneB1 LEU 115 HB2 -0.22 0.06 0.01 -0.04 1.64 1.46 1oneB1 LEU 115 HB3 -0.57 -0.07 -0.03 -0.04 1.64 0.94 1oneB1 LEU 115 HG -0.28 0.23 -0.02 -0.04 1.64 1.53 1oneB1 LEU 115 HD13 -0.36 -0.03 -0.12 -0.04 0.93 0.37 1oneB1 LEU 115 HD23 -1.08 -0.03 -0.08 -0.04 0.89 -0.34 1oneB1 ALA 116 H -0.07 0.66 -0.16 -0.55 8.40 8.29 1oneB1 ALA 116 HA 0.05 -0.03 0.29 -0.75 4.34 3.90 1oneB1 ALA 116 HB3 -0.00 0.03 0.03 -0.04 1.41 1.43 1oneB1 ALA 117 H -0.03 0.63 -0.28 -0.55 8.40 8.18 1oneB1 ALA 117 HA -0.03 0.01 0.40 -0.75 4.34 3.97 1oneB1 ALA 117 HB3 0.05 0.05 0.08 -0.04 1.41 1.55 1oneB1 SER 118 H 0.06 0.37 -0.22 -0.55 8.46 8.12 1oneB1 SER 118 HA 0.15 0.11 0.37 -0.75 4.49 4.37 1oneB1 SER 118 HB2 0.30 -0.02 0.05 -0.04 3.95 4.23 1oneB1 SER 118 HB3 0.17 -0.01 0.11 -0.04 3.93 4.16 1oneB1 ARG 119 H 0.05 0.38 -0.30 -0.55 8.46 8.05 1oneB1 ARG 119 HA 0.02 0.01 0.52 -0.75 4.34 4.13 1oneB1 ARG 119 HB2 0.11 0.14 0.09 -0.04 1.90 2.20 1oneB1 ARG 119 HB3 0.18 -0.02 0.01 -0.04 1.80 1.93 1oneB1 ARG 119 HG2 0.19 -0.08 0.01 -0.04 1.67 1.76 1oneB1 ARG 119 HG3 0.21 0.13 -0.01 -0.04 1.67 1.95 1oneB1 ARG 119 HD2 0.21 -0.10 0.01 -0.04 3.22 3.30 1oneB1 ARG 119 HD3 0.18 0.04 -0.04 -0.04 3.22 3.36 1oneB1 ALA 120 H -0.26 0.52 -0.14 -0.55 8.40 7.97 1oneB1 ALA 120 HA -1.94 0.04 0.38 -0.75 4.34 2.07 1oneB1 ALA 120 HB3 -0.31 0.03 0.03 -0.04 1.41 1.12 1oneB1 ALA 121 H -0.23 0.57 -0.29 -0.55 8.40 7.91 1oneB1 ALA 121 HA -0.22 -0.01 0.33 -0.75 4.34 3.68 1oneB1 ALA 121 HB3 -0.20 0.02 -0.13 -0.04 1.41 1.06 1oneB1 ALA 122 H -0.35 0.45 -0.22 -0.55 8.40 7.74 1oneB1 ALA 122 HA -0.37 0.03 0.32 -0.75 4.34 3.57 1oneB1 ALA 122 HB3 -0.12 0.06 0.02 -0.04 1.41 1.33 1oneB1 ALA 123 H -0.28 0.41 -0.30 -0.55 8.40 7.69 1oneB1 ALA 123 HA -0.02 0.03 0.39 -0.75 4.34 3.99 1oneB1 ALA 123 HB3 -0.01 0.03 0.07 -0.04 1.41 1.46 1oneB1 GLU 124 H -0.20 0.50 -0.12 -0.55 8.60 8.23 1oneB1 GLU 124 HA -0.04 0.01 0.40 -0.75 4.29 3.90 1oneB1 GLU 124 HB2 -0.10 -0.05 0.08 -0.04 2.09 1.98 1oneB1 GLU 124 HB3 -0.13 0.07 0.14 -0.04 1.99 2.03 1oneB1 GLU 124 HG2 -0.05 0.05 -0.25 -0.04 2.34 2.04 1oneB1 GLU 124 HG3 -0.04 -0.00 0.05 -0.04 2.34 2.31 1oneB1 LYS 125 H -0.14 0.43 -0.40 -0.55 8.42 7.76 1oneB1 LYS 125 HA -0.05 0.07 0.55 -0.75 4.32 4.14 1oneB1 LYS 125 HB2 -0.14 0.05 0.07 -0.04 1.87 1.81 1oneB1 LYS 125 HB3 -0.05 -0.04 -0.00 -0.04 1.79 1.66 1oneB1 LYS 125 HG2 -0.03 -0.02 -0.00 -0.04 1.46 1.37 1oneB1 LYS 125 HG3 -0.09 -0.04 -0.06 -0.04 1.46 1.23 1oneB1 LYS 125 HD2 0.02 -0.07 -0.04 -0.04 1.69 1.55 1oneB1 LYS 125 HD3 -0.24 -0.01 -0.14 -0.04 1.68 1.25 1oneB1 LYS 125 HE2 0.08 -0.01 -0.07 -0.04 2.99 2.96 1oneB1 LYS 125 HE3 0.06 0.01 -0.03 -0.04 2.99 2.99 1oneB1 ASN 126 H -0.06 0.26 -0.50 -0.55 8.53 7.68 1oneB1 ASN 126 HA -0.03 -0.04 0.34 -0.75 4.76 4.29 1oneB1 ASN 126 HB2 -0.01 0.03 -0.05 -0.04 2.88 2.81 1oneB1 ASN 126 HB3 -0.02 0.09 -0.01 -0.04 2.79 2.81 1oneB1 ASN 126 HD21 -0.00 -0.07 0.04 -0.04 7.03 6.96 1oneB1 ASN 126 HD22 -0.00 0.01 0.05 -0.04 7.74 7.75 1oneB1 VAL 127 H -0.08 0.64 0.03 -0.55 8.24 8.29 1oneB1 VAL 127 HA -0.06 0.24 0.91 -0.75 4.13 4.47 1oneB1 VAL 127 HB -0.08 -0.06 0.05 -0.04 2.12 1.99 1oneB1 VAL 127 HG13 -0.02 0.06 -0.18 -0.04 0.97 0.79 1oneB1 VAL 127 HG23 -0.05 -0.02 -0.16 -0.04 0.95 0.68 1oneB1 PRO 128 HA -0.15 0.10 0.44 -0.51 4.44 4.32 1oneB1 PRO 128 HB2 -1.25 -0.16 -0.01 -0.04 2.28 0.83 1oneB1 PRO 128 HB3 -0.27 0.05 0.11 -0.04 2.02 1.87 1oneB1 PRO 128 HG2 -0.41 0.07 0.07 -0.04 2.03 1.71 1oneB1 PRO 128 HG3 -0.14 0.11 0.05 -0.04 2.03 2.02 1oneB1 PRO 128 HD2 -0.17 0.13 0.22 -0.04 3.68 3.83 1oneB1 PRO 128 HD3 -0.10 0.25 0.12 -0.04 3.65 3.89 1oneB1 LEU 129 H -0.11 0.16 0.16 -0.55 8.37 8.04 1oneB1 LEU 129 HA -0.04 0.13 0.39 -0.75 4.35 4.08 1oneB1 LEU 129 HB2 -0.01 0.07 0.15 -0.04 1.64 1.81 1oneB1 LEU 129 HB3 -0.05 -0.06 0.12 -0.04 1.64 1.61 1oneB1 LEU 129 HG -0.17 -0.01 -0.23 -0.04 1.64 1.19 1oneB1 LEU 129 HD13 0.12 0.00 -0.08 -0.04 0.93 0.93 1oneB1 LEU 129 HD23 -0.12 -0.01 -0.01 -0.04 0.89 0.71 1oneB1 TYR 130 H -0.11 0.10 -0.11 -0.55 8.29 7.61 1oneB1 TYR 130 HA -0.06 0.08 0.33 -0.75 4.56 4.15 1oneB1 TYR 130 HB2 -0.06 0.09 0.05 -0.04 3.06 3.10 1oneB1 TYR 130 HB3 -0.11 -0.11 0.19 -0.04 2.98 2.91 1oneB1 TYR 130 HD2 -0.16 -0.01 -0.19 -0.04 7.15 6.75 1oneB1 TYR 130 HE2 -0.36 0.06 -0.04 -0.04 6.85 6.47 1oneB1 LYS 131 H -0.60 0.21 -0.48 -0.55 8.42 6.99 1oneB1 LYS 131 HA 0.22 0.15 0.57 -0.75 4.32 4.51 1oneB1 LYS 131 HB2 0.08 0.04 0.05 -0.04 1.87 2.00 1oneB1 LYS 131 HB3 -0.28 0.03 0.11 -0.04 1.79 1.60 1oneB1 LYS 131 HG2 -0.00 0.04 -0.00 -0.04 1.46 1.45 1oneB1 LYS 131 HG3 0.02 0.00 -0.27 -0.04 1.46 1.18 1oneB1 LYS 131 HD2 0.11 -0.04 0.05 -0.04 1.69 1.77 1oneB1 LYS 131 HD3 0.15 0.04 0.01 -0.04 1.68 1.84 1oneB1 LYS 131 HE2 0.04 0.04 -0.03 -0.04 2.99 2.99 1oneB1 LYS 131 HE3 0.05 -0.04 -0.08 -0.04 2.99 2.87 1oneB1 HIS 132 H 0.01 0.40 -0.06 -0.55 8.41 8.22 1oneB1 HIS 132 HA -0.02 0.07 0.30 -0.75 4.63 4.23 1oneB1 HIS 132 HB2 -0.06 0.03 0.05 -0.04 3.26 3.25 1oneB1 HIS 132 HB3 -0.04 0.06 0.11 -0.04 3.20 3.28 1oneB1 HIS 132 HD2 0.01 -0.00 -0.02 -0.04 6.97 6.91 1oneB1 HIS 132 HE1 -0.01 0.08 0.03 -0.04 7.75 7.80 1oneB1 LEU 133 H 0.03 0.61 -0.20 -0.55 8.37 8.27 1oneB1 LEU 133 HA -0.11 -0.04 0.43 -0.75 4.35 3.88 1oneB1 LEU 133 HB2 0.01 0.11 0.04 -0.04 1.64 1.75 1oneB1 LEU 133 HB3 -0.00 -0.04 -0.04 -0.04 1.64 1.52 1oneB1 LEU 133 HG -0.03 0.18 -0.10 -0.04 1.64 1.65 1oneB1 LEU 133 HD13 -0.42 -0.05 -0.26 -0.04 0.93 0.16 1oneB1 LEU 133 HD23 0.09 -0.02 -0.08 -0.04 0.89 0.84 1oneB1 ALA 134 H 0.08 0.45 -0.21 -0.55 8.40 8.17 1oneB1 ALA 134 HA 0.04 0.20 0.45 -0.75 4.34 4.28 1oneB1 ALA 134 HB3 0.11 0.04 0.10 -0.04 1.41 1.62 1oneB1 ASP 135 H 0.00 0.58 -0.12 -0.55 8.40 8.32 1oneB1 ASP 135 HA -0.01 0.07 0.42 -0.75 4.63 4.35 1oneB1 ASP 135 HB2 -0.02 0.07 0.16 -0.04 2.71 2.88 1oneB1 ASP 135 HB3 0.00 -0.06 -0.01 -0.04 2.70 2.59 1oneB1 LEU 136 H -0.19 0.59 -0.08 -0.55 8.37 8.14 1oneB1 LEU 136 HA -0.09 -0.01 0.41 -0.75 4.35 3.90 1oneB1 LEU 136 HB2 -0.13 0.11 0.09 -0.04 1.64 1.67 1oneB1 LEU 136 HB3 -0.08 -0.14 -0.01 -0.04 1.64 1.37 1oneB1 LEU 136 HG -0.79 0.28 0.05 -0.04 1.64 1.14 1oneB1 LEU 136 HD13 -0.09 -0.06 -0.03 -0.04 0.93 0.72 1oneB1 LEU 136 HD23 -0.12 -0.03 0.07 -0.04 0.89 0.78 1oneB1 SER 137 H -0.03 0.38 -0.56 -0.55 8.46 7.70 1oneB1 SER 137 HA 0.01 0.06 0.74 -0.75 4.49 4.54 1oneB1 SER 137 HB2 0.05 -0.06 0.09 -0.04 3.95 3.99 1oneB1 SER 137 HB3 0.02 -0.14 -0.03 -0.04 3.93 3.74 1oneB1 LYS 138 H -0.02 0.36 -0.27 -0.55 8.42 7.94 1oneB1 LYS 138 HA -0.02 0.02 0.33 -0.75 4.32 3.90 1oneB1 LYS 138 HB2 -0.00 0.08 -0.05 -0.04 1.87 1.86 1oneB1 LYS 138 HB3 -0.01 -0.05 0.19 -0.04 1.79 1.88 1oneB1 LYS 138 HG2 -0.01 -0.05 0.02 -0.04 1.46 1.38 1oneB1 LYS 138 HG3 -0.01 0.11 -0.05 -0.04 1.46 1.47 1oneB1 LYS 138 HD2 -0.00 0.00 -0.13 -0.04 1.69 1.52 1oneB1 LYS 138 HD3 -0.01 -0.02 -0.03 -0.04 1.68 1.57 1oneB1 LYS 138 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1oneB1 LYS 138 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.94 1oneB1 SER 139 H -0.01 0.49 -0.05 -0.55 8.46 8.34 1oneB1 SER 139 HA -0.04 0.17 0.77 -0.75 4.49 4.64 1oneB1 SER 139 HB2 -0.01 -0.04 0.09 -0.04 3.95 3.95 1oneB1 SER 139 HB3 -0.04 0.05 0.02 -0.04 3.93 3.92 1oneB1 LYS 140 H -0.09 0.19 0.15 -0.55 8.42 8.11 1oneB1 LYS 140 HA -0.10 0.00 0.50 -0.75 4.32 3.97 1oneB1 LYS 140 HB2 -0.08 -0.00 0.07 -0.04 1.87 1.82 1oneB1 LYS 140 HB3 -0.10 0.12 0.14 -0.04 1.79 1.90 1oneB1 LYS 140 HG2 -0.11 0.11 -0.35 -0.04 1.46 1.06 1oneB1 LYS 140 HG3 -0.10 -0.21 -0.03 -0.04 1.46 1.08 1oneB1 LYS 140 HD2 -0.06 -0.08 -0.02 -0.04 1.69 1.49 1oneB1 LYS 140 HD3 -0.07 0.14 -0.06 -0.04 1.68 1.65 1oneB1 LYS 140 HE2 -0.05 0.05 -0.24 -0.04 2.99 2.70 1oneB1 LYS 140 HE3 -0.06 0.15 -0.07 -0.04 2.99 2.97 1oneB1 THR 141 H -0.19 0.09 0.07 -0.55 8.28 7.71 1oneB1 THR 141 HA -0.76 0.28 0.79 -0.75 4.39 3.95 1oneB1 THR 141 HB -1.31 -0.06 0.14 -0.04 4.32 3.05 1oneB1 THR 141 HG23 -0.29 0.04 -0.21 -0.04 1.22 0.72 1oneB1 SER 142 H -0.15 0.19 -0.24 -0.55 8.46 7.71 1oneB1 SER 142 HA -0.05 0.20 0.94 -0.75 4.49 4.82 1oneB1 SER 142 HB2 -0.03 0.01 0.13 -0.04 3.95 4.02 1oneB1 SER 142 HB3 -0.04 0.02 -0.06 -0.04 3.93 3.80 1oneB1 PRO 143 HA -0.02 0.20 0.12 -0.51 4.44 4.23 1oneB1 PRO 143 HB2 0.07 0.12 -0.15 -0.04 2.28 2.27 1oneB1 PRO 143 HB3 0.04 -0.01 -0.19 -0.04 2.02 1.81 1oneB1 PRO 143 HG2 0.02 0.04 -0.16 -0.04 2.03 1.89 1oneB1 PRO 143 HG3 0.02 -0.02 -0.10 -0.04 2.03 1.89 1oneB1 PRO 143 HD2 -0.02 0.12 0.18 -0.04 3.68 3.92 1oneB1 PRO 143 HD3 -0.01 0.08 0.16 -0.04 3.65 3.84 1oneB1 TYR 144 H 0.18 0.56 0.21 -0.55 8.29 8.69 1oneB1 TYR 144 HA -0.01 0.21 0.55 -0.75 4.56 4.56 1oneB1 TYR 144 HB2 -0.03 0.00 0.04 -0.04 3.06 3.03 1oneB1 TYR 144 HB3 -0.06 -0.05 -0.06 -0.04 2.98 2.76 1oneB1 TYR 144 HD2 0.02 0.15 0.04 -0.04 7.15 7.32 1oneB1 TYR 144 HE2 0.16 -0.00 -0.04 -0.04 6.85 6.93 1oneB1 VAL 145 H 0.12 0.25 0.17 -0.55 8.24 8.23 1oneB1 VAL 145 HA 0.06 0.20 0.88 -0.75 4.13 4.53 1oneB1 VAL 145 HB 0.02 -0.05 0.02 -0.04 2.12 2.07 1oneB1 VAL 145 HG13 0.01 -0.04 -0.29 -0.04 0.97 0.61 1oneB1 VAL 145 HG23 -0.01 0.11 -0.16 -0.04 0.95 0.85 1oneB1 LEU 146 H 0.11 0.90 0.36 -0.55 8.37 9.20 1oneB1 LEU 146 HA 0.01 0.12 0.68 -0.75 4.35 4.41 1oneB1 LEU 146 HB2 0.33 -0.07 0.04 -0.04 1.64 1.90 1oneB1 LEU 146 HB3 0.17 -0.03 0.01 -0.04 1.64 1.75 1oneB1 LEU 146 HG 0.03 0.07 -0.22 -0.04 1.64 1.48 1oneB1 LEU 146 HD13 0.05 -0.02 -0.11 -0.04 0.93 0.81 1oneB1 LEU 146 HD23 -0.20 0.01 -0.09 -0.04 0.89 0.56 1oneB1 PRO 147 HA 0.09 0.14 0.29 -0.51 4.44 4.45 1oneB1 PRO 147 HB2 0.18 0.11 -0.44 -0.04 2.28 2.10 1oneB1 PRO 147 HB3 0.11 -0.07 -0.27 -0.04 2.02 1.75 1oneB1 PRO 147 HG2 0.13 -0.00 -0.18 -0.04 2.03 1.94 1oneB1 PRO 147 HG3 0.03 -0.00 -0.14 -0.04 2.03 1.88 1oneB1 PRO 147 HD2 -0.08 0.03 0.09 -0.04 3.68 3.68 1oneB1 PRO 147 HD3 -0.03 0.20 0.09 -0.04 3.65 3.87 1oneB1 VAL 148 H 0.11 0.73 0.10 -0.55 8.24 8.64 1oneB1 VAL 148 HA 0.30 0.09 0.53 -0.75 4.13 4.29 1oneB1 VAL 148 HB 0.14 -0.01 0.15 -0.04 2.12 2.35 1oneB1 VAL 148 HG13 -0.26 0.01 -0.30 -0.04 0.97 0.38 1oneB1 VAL 148 HG23 -0.15 0.04 0.05 -0.04 0.95 0.85 1oneB1 PRO 149 HA 0.20 0.15 0.70 -0.51 4.44 4.98 1oneB1 PRO 149 HB2 0.03 0.02 -0.09 -0.04 2.28 2.20 1oneB1 PRO 149 HB3 0.25 -0.01 -0.03 -0.04 2.02 2.19 1oneB1 PRO 149 HG2 -0.12 0.03 0.05 -0.04 2.03 1.94 1oneB1 PRO 149 HG3 -0.34 -0.00 -0.02 -0.04 2.03 1.63 1oneB1 PRO 149 HD2 0.07 0.07 0.20 -0.04 3.68 3.98 1oneB1 PRO 149 HD3 0.25 0.25 0.21 -0.04 3.65 4.32 1oneB1 PHE 150 H 0.30 0.77 0.31 -0.55 8.34 9.16 1oneB1 PHE 150 HA -0.06 0.27 0.78 -0.75 4.62 4.85 1oneB1 PHE 150 HB2 -0.04 0.03 0.04 -0.04 3.15 3.14 1oneB1 PHE 150 HB3 -0.05 -0.12 -0.12 -0.04 3.06 2.73 1oneB1 PHE 150 HD2 -0.08 0.01 -0.27 -0.04 7.28 6.90 1oneB1 PHE 150 HE2 -0.31 0.03 -0.22 -0.04 7.38 6.84 1oneB1 PHE 150 HZ -1.15 0.05 -0.20 -0.04 7.32 5.98 1oneB1 LEU 151 H -0.06 0.94 0.26 -0.55 8.37 8.96 1oneB1 LEU 151 HA 0.01 0.21 0.79 -0.75 4.35 4.61 1oneB1 LEU 151 HB2 -0.03 -0.05 0.18 -0.04 1.64 1.69 1oneB1 LEU 151 HB3 -0.05 -0.00 -0.03 -0.04 1.64 1.52 1oneB1 LEU 151 HG -0.05 0.04 -0.25 -0.04 1.64 1.33 1oneB1 LEU 151 HD13 -0.10 -0.00 -0.02 -0.04 0.93 0.77 1oneB1 LEU 151 HD23 -0.05 0.02 -0.17 -0.04 0.89 0.64 1oneB1 ASN 152 H 0.06 0.16 -0.19 -0.55 8.53 8.01 1oneB1 ASN 152 HA 0.11 0.13 0.25 -0.75 4.76 4.49 1oneB1 ASN 152 HB2 0.14 -0.02 -0.09 -0.04 2.88 2.87 1oneB1 ASN 152 HB3 0.14 -0.04 0.06 -0.04 2.79 2.91 1oneB1 ASN 152 HD21 0.23 0.10 -0.07 -0.04 7.03 7.25 1oneB1 ASN 152 HD22 0.22 -0.04 -0.08 -0.04 7.74 7.81 1oneB1 VAL 153 H 0.11 0.48 0.42 -0.55 8.24 8.70 1oneB1 VAL 153 HA 0.20 0.05 0.40 -0.75 4.13 4.03 1oneB1 VAL 153 HB 0.29 -0.00 0.11 -0.04 2.12 2.48 1oneB1 VAL 153 HG13 0.08 0.05 -0.04 -0.04 0.97 1.02 1oneB1 VAL 153 HG23 0.09 0.03 0.00 -0.04 0.95 1.03 1oneB1 LEU 154 H 0.16 0.29 -0.09 -0.55 8.37 8.18 1oneB1 LEU 154 HA 0.06 0.31 0.82 -0.75 4.35 4.79 1oneB1 LEU 154 HB2 -0.00 -0.03 -0.13 -0.04 1.64 1.44 1oneB1 LEU 154 HB3 -0.00 -0.12 0.05 -0.04 1.64 1.53 1oneB1 LEU 154 HG -0.07 0.18 -0.00 -0.04 1.64 1.70 1oneB1 LEU 154 HD13 -0.20 -0.02 -0.04 -0.04 0.93 0.63 1oneB1 LEU 154 HD23 -0.30 0.01 -0.30 -0.04 0.89 0.25 1oneB1 ASN 155 H 0.08 0.73 0.01 -0.55 8.53 8.79 1oneB1 ASN 155 HA 0.19 0.15 0.93 -0.75 4.76 5.27 1oneB1 ASN 155 HB2 0.10 0.11 -0.08 -0.04 2.88 2.97 1oneB1 ASN 155 HB3 0.16 -0.01 -0.11 -0.04 2.79 2.79 1oneB1 ASN 155 HD21 0.14 0.18 -0.18 -0.04 7.03 7.12 1oneB1 ASN 155 HD22 0.17 0.04 -0.64 -0.04 7.74 7.26 1oneB1 GLY 156 H 0.14 0.47 0.17 -0.55 8.43 8.66 1oneB1 GLY 156 HA2 0.06 0.20 0.58 -0.51 4.01 4.34 1oneB1 GLY 156 HA3 0.12 0.06 0.17 -0.51 4.01 3.86 1oneB1 GLY 157 H 0.11 0.53 -0.08 -0.55 8.43 8.45 1oneB1 GLY 157 HA2 0.32 0.15 0.34 -0.51 4.01 4.30 1oneB1 GLY 157 HA3 0.14 -0.17 0.28 -0.51 4.01 3.76 1oneB1 SER 158 H 0.08 0.04 0.17 -0.55 8.46 8.20 1oneB1 SER 158 HA 0.15 0.18 0.38 -0.75 4.49 4.44 1oneB1 SER 158 HB2 0.05 -0.12 0.05 -0.04 3.95 3.89 1oneB1 SER 158 HB3 0.14 -0.01 0.05 -0.04 3.93 4.08 1oneB1 HIS 159 H 0.10 0.52 -0.38 -0.55 8.41 8.11 1oneB1 HIS 159 HA 0.04 0.11 0.79 -0.75 4.63 4.81 1oneB1 HIS 159 HB2 0.06 0.27 0.08 -0.04 3.26 3.63 1oneB1 HIS 159 HB3 0.04 -0.21 0.11 -0.04 3.20 3.10 1oneB1 HIS 159 HD2 0.03 0.12 -0.39 -0.04 6.97 6.69 1oneB1 HIS 159 HE1 -0.03 -0.03 -0.09 -0.04 7.75 7.55 1oneB1 ALA 160 H 0.10 0.48 -0.30 -0.55 8.40 8.14 1oneB1 ALA 160 HA 0.06 0.04 0.71 -0.75 4.34 4.40 1oneB1 ALA 160 HB3 0.06 0.01 -0.30 -0.04 1.41 1.14 1oneB1 GLY 161 H 0.02 0.09 0.06 -0.55 8.43 8.05 1oneB1 GLY 161 HA2 -0.02 0.05 0.43 -0.51 4.01 3.96 1oneB1 GLY 161 HA3 -0.00 -0.02 0.29 -0.51 4.01 3.77 1oneB1 GLY 162 H -0.05 0.16 0.17 -0.55 8.43 8.16 1oneB1 GLY 162 HA2 -0.05 -0.05 0.26 -0.51 4.01 3.66 1oneB1 GLY 162 HA3 -0.05 0.25 0.69 -0.51 4.01 4.39 1oneB1 ALA 163 H -0.08 0.06 0.08 -0.55 8.40 7.92 1oneB1 ALA 163 HA -0.11 0.08 0.37 -0.75 4.34 3.93 1oneB1 ALA 163 HB3 -0.07 -0.01 -0.08 -0.04 1.41 1.21 1oneB1 LEU 164 H -0.07 0.02 -0.09 -0.55 8.37 7.68 1oneB1 LEU 164 HA -0.03 -0.05 0.35 -0.75 4.35 3.87 1oneB1 LEU 164 HB2 -0.09 0.04 0.08 -0.04 1.64 1.63 1oneB1 LEU 164 HB3 -0.02 0.06 0.04 -0.04 1.64 1.68 1oneB1 LEU 164 HG 0.13 -0.00 -0.29 -0.04 1.64 1.44 1oneB1 LEU 164 HD13 -0.04 -0.04 -0.35 -0.04 0.93 0.46 1oneB1 LEU 164 HD23 -0.20 0.01 -0.25 -0.04 0.89 0.41 1oneB1 ALA 165 H -0.00 0.09 0.22 -0.55 8.40 8.16 1oneB1 ALA 165 HA 0.18 0.17 0.65 -0.75 4.34 4.59 1oneB1 ALA 165 HB3 -0.12 -0.01 0.06 -0.04 1.41 1.31 1oneB1 LEU 166 H 0.09 -0.01 0.05 -0.55 8.37 7.96 1oneB1 LEU 166 HA 0.16 0.16 0.48 -0.75 4.35 4.40 1oneB1 LEU 166 HB2 0.15 -0.01 -0.08 -0.04 1.64 1.66 1oneB1 LEU 166 HB3 -0.20 0.03 -0.04 -0.04 1.64 1.40 1oneB1 LEU 166 HG 0.09 -0.07 0.06 -0.04 1.64 1.68 1oneB1 LEU 166 HD13 -0.08 0.00 -0.05 -0.04 0.93 0.76 1oneB1 LEU 166 HD23 0.09 -0.01 0.02 -0.04 0.89 0.95 1oneB1 GLN 167 H -0.01 0.21 0.16 -0.55 8.47 8.29 1oneB1 GLN 167 HA 0.03 0.10 0.01 -0.75 4.36 3.74 1oneB1 GLN 167 HB2 -0.09 0.03 -0.05 -0.04 2.15 2.00 1oneB1 GLN 167 HB3 -0.11 0.04 -0.04 -0.04 2.02 1.86 1oneB1 GLN 167 HG2 -0.31 -0.01 -0.28 -0.04 2.40 1.76 1oneB1 GLN 167 HG3 -0.59 0.01 -0.04 -0.04 2.39 1.74 1oneB1 GLN 167 HE21 -0.05 -0.05 -0.05 -0.04 6.97 6.79 1oneB1 GLN 167 HE22 -0.06 0.02 -0.12 -0.04 7.69 7.50 1oneB1 GLU 168 H -0.17 0.43 0.12 -0.55 8.60 8.43 1oneB1 GLU 168 HA 0.15 0.33 0.96 -0.75 4.29 4.97 1oneB1 GLU 168 HB2 -0.04 -0.16 -0.08 -0.04 2.09 1.77 1oneB1 GLU 168 HB3 0.08 0.02 -0.16 -0.04 1.99 1.89 1oneB1 GLU 168 HG2 0.14 0.14 -0.30 -0.04 2.34 2.28 1oneB1 GLU 168 HG3 -0.04 -0.11 -0.38 -0.04 2.34 1.77 1oneB1 PHE 169 H 0.27 0.44 0.05 -0.55 8.34 8.55 1oneB1 PHE 169 HA -0.00 0.19 0.83 -0.75 4.62 4.89 1oneB1 PHE 169 HB2 0.00 0.06 0.15 -0.04 3.15 3.32 1oneB1 PHE 169 HB3 -0.03 0.04 -0.03 -0.04 3.06 3.01 1oneB1 PHE 169 HD2 -0.04 0.11 -0.28 -0.04 7.28 7.03 1oneB1 PHE 169 HE2 -0.05 0.08 -0.25 -0.04 7.38 7.13 1oneB1 PHE 169 HZ -0.03 -0.14 -0.13 -0.04 7.32 6.98 1oneB1 MET 170 H 0.04 0.67 0.13 -0.55 8.47 8.77 1oneB1 MET 170 HA 0.09 0.27 0.69 -0.75 4.52 4.81 1oneB1 MET 170 HB2 0.16 -0.05 -0.19 -0.04 2.15 2.04 1oneB1 MET 170 HB3 0.14 0.04 -0.42 -0.04 2.03 1.75 1oneB1 MET 170 HG2 0.11 -0.03 -0.59 -0.04 2.63 2.08 1oneB1 MET 170 HG3 0.08 -0.12 -0.48 -0.04 2.56 2.00 1oneB1 MET 170 HE3 0.00 -0.02 -0.53 -0.04 2.10 1.51 1oneB1 ILE 171 H -0.00 0.50 0.33 -0.55 8.25 8.53 1oneB1 ILE 171 HA -0.07 0.37 1.00 -0.75 4.18 4.72 1oneB1 ILE 171 HB -0.06 0.00 0.02 -0.04 1.89 1.82 1oneB1 ILE 171 HG12 0.01 0.06 0.19 -0.04 1.49 1.71 1oneB1 ILE 171 HG13 -0.06 -0.07 0.08 -0.04 1.21 1.12 1oneB1 ILE 171 HG23 0.01 0.01 -0.12 -0.04 0.93 0.79 1oneB1 ILE 171 HD13 0.00 0.01 0.02 -0.04 0.88 0.87 1oneB1 ALA 172 H -0.23 0.63 0.19 -0.55 8.40 8.45 1oneB1 ALA 172 HA -0.50 0.42 0.88 -0.75 4.34 4.39 1oneB1 ALA 172 HB3 -1.26 -0.02 -0.16 -0.04 1.41 -0.08 1oneB1 PRO 173 HA -0.08 0.28 0.89 -0.51 4.44 5.02 1oneB1 PRO 173 HB2 -0.09 -0.09 0.32 -0.04 2.28 2.37 1oneB1 PRO 173 HB3 -0.13 0.05 0.11 -0.04 2.02 2.01 1oneB1 PRO 173 HG2 -0.16 0.18 0.14 -0.04 2.03 2.16 1oneB1 PRO 173 HG3 -0.13 -0.00 -0.03 -0.04 2.03 1.83 1oneB1 PRO 173 HD2 -0.15 0.16 0.21 -0.04 3.68 3.86 1oneB1 PRO 173 HD3 -0.19 0.19 -0.01 -0.04 3.65 3.59 1oneB1 THR 174 H -0.08 0.38 0.08 -0.55 8.28 8.11 1oneB1 THR 174 HA 0.03 0.04 0.33 -0.75 4.39 4.03 1oneB1 THR 174 HB 0.12 -0.02 -0.25 -0.04 4.32 4.12 1oneB1 THR 174 HG23 -0.13 0.01 -0.11 -0.04 1.22 0.95 1oneB1 GLY 175 H 0.03 0.58 -0.09 -0.55 8.43 8.40 1oneB1 GLY 175 HA2 0.07 0.10 0.55 -0.51 4.01 4.22 1oneB1 GLY 175 HA3 0.04 -0.02 0.38 -0.51 4.01 3.90 1oneB1 ALA 176 H 0.12 0.29 -0.39 -0.55 8.40 7.88 1oneB1 ALA 176 HA -0.03 0.05 0.46 -0.75 4.34 4.06 1oneB1 ALA 176 HB3 -0.14 -0.03 0.05 -0.04 1.41 1.25 1oneB1 LYS 177 H -0.07 0.04 0.17 -0.55 8.42 8.00 1oneB1 LYS 177 HA 0.15 0.33 0.92 -0.75 4.32 4.96 1oneB1 LYS 177 HB2 -0.01 -0.06 0.09 -0.04 1.87 1.85 1oneB1 LYS 177 HB3 0.04 0.02 0.13 -0.04 1.79 1.94 1oneB1 LYS 177 HG2 0.06 0.10 -0.08 -0.04 1.46 1.50 1oneB1 LYS 177 HG3 0.03 0.02 -0.07 -0.04 1.46 1.39 1oneB1 LYS 177 HD2 0.03 -0.03 0.02 -0.04 1.69 1.67 1oneB1 LYS 177 HD3 0.03 0.03 0.00 -0.04 1.68 1.70 1oneB1 LYS 177 HE2 0.02 0.05 0.01 -0.04 2.99 3.03 1oneB1 LYS 177 HE3 0.01 -0.06 0.02 -0.04 2.99 2.92 1oneB1 THR 178 H -0.34 0.12 0.07 -0.55 8.28 7.58 1oneB1 THR 178 HA -0.19 0.26 0.68 -0.75 4.39 4.39 1oneB1 THR 178 HB -0.09 0.00 0.09 -0.04 4.32 4.28 1oneB1 THR 178 HG23 -0.03 0.05 -0.22 -0.04 1.22 0.98 1oneB1 PHE 179 H -0.13 0.27 0.08 -0.55 8.34 8.02 1oneB1 PHE 179 HA -0.61 0.17 0.42 -0.75 4.62 3.84 1oneB1 PHE 179 HB2 0.04 0.10 0.03 -0.04 3.15 3.28 1oneB1 PHE 179 HB3 -0.08 0.00 0.07 -0.04 3.06 3.01 1oneB1 PHE 179 HD2 0.06 0.18 -0.17 -0.04 7.28 7.31 1oneB1 PHE 179 HE2 0.01 0.05 -0.09 -0.04 7.38 7.31 1oneB1 PHE 179 HZ -0.01 -0.04 -0.02 -0.04 7.32 7.21 1oneB1 ALA 180 H -0.01 0.16 -0.09 -0.55 8.40 7.90 1oneB1 ALA 180 HA -0.11 0.08 0.35 -0.75 4.34 3.90 1oneB1 ALA 180 HB3 -0.02 0.04 0.05 -0.04 1.41 1.43 1oneB1 GLU 181 H -0.25 0.05 -0.49 -0.55 8.60 7.37 1oneB1 GLU 181 HA -0.15 0.10 0.42 -0.75 4.29 3.90 1oneB1 GLU 181 HB2 -0.14 0.02 0.09 -0.04 2.09 2.02 1oneB1 GLU 181 HB3 -0.24 -0.05 0.19 -0.04 1.99 1.85 1oneB1 GLU 181 HG2 -0.16 0.02 -0.08 -0.04 2.34 2.07 1oneB1 GLU 181 HG3 -0.10 0.05 0.06 -0.04 2.34 2.32 1oneB1 ALA 182 H -0.49 0.51 -0.01 -0.55 8.40 7.86 1oneB1 ALA 182 HA -0.24 0.02 0.48 -0.75 4.34 3.84 1oneB1 ALA 182 HB3 -0.37 0.04 0.18 -0.04 1.41 1.22 1oneB1 LEU 183 H -0.56 0.55 -0.14 -0.55 8.37 7.67 1oneB1 LEU 183 HA -0.27 0.02 0.49 -0.75 4.35 3.83 1oneB1 LEU 183 HB2 -0.68 0.01 0.06 -0.04 1.64 0.98 1oneB1 LEU 183 HB3 -0.30 0.07 0.09 -0.04 1.64 1.46 1oneB1 LEU 183 HG -0.09 0.01 -0.13 -0.04 1.64 1.39 1oneB1 LEU 183 HD13 -0.11 -0.02 0.01 -0.04 0.93 0.78 1oneB1 LEU 183 HD23 0.06 -0.01 -0.08 -0.04 0.89 0.81 1oneB1 ARG 184 H -0.19 0.51 -0.09 -0.55 8.46 8.14 1oneB1 ARG 184 HA -0.05 0.01 0.47 -0.75 4.34 4.01 1oneB1 ARG 184 HB2 -0.08 0.02 0.14 -0.04 1.90 1.95 1oneB1 ARG 184 HB3 -0.11 0.08 0.15 -0.04 1.80 1.89 1oneB1 ARG 184 HG2 -0.01 0.01 -0.27 -0.04 1.67 1.36 1oneB1 ARG 184 HG3 -0.00 -0.04 0.04 -0.04 1.67 1.62 1oneB1 ARG 184 HD2 0.01 0.01 -0.02 -0.04 3.22 3.17 1oneB1 ARG 184 HD3 -0.02 -0.02 -0.00 -0.04 3.22 3.14 1oneB1 ILE 185 H -0.20 0.76 0.01 -0.55 8.25 8.26 1oneB1 ILE 185 HA -0.32 0.05 0.46 -0.75 4.18 3.62 1oneB1 ILE 185 HB -0.27 0.11 0.20 -0.04 1.89 1.88 1oneB1 ILE 185 HG12 -1.11 0.02 0.01 -0.04 1.49 0.38 1oneB1 ILE 185 HG13 -0.33 0.03 0.07 -0.04 1.21 0.95 1oneB1 ILE 185 HG23 -0.38 -0.02 -0.27 -0.04 0.93 0.22 1oneB1 ILE 185 HD13 -0.22 -0.02 -0.09 -0.04 0.88 0.50 1oneB1 GLY 186 H -0.17 0.63 -0.15 -0.55 8.43 8.20 1oneB1 GLY 186 HA2 -0.07 -0.03 0.40 -0.51 4.01 3.80 1oneB1 GLY 186 HA3 -0.11 0.07 0.31 -0.51 4.01 3.78 1oneB1 SER 187 H -0.06 0.68 -0.07 -0.55 8.46 8.46 1oneB1 SER 187 HA -0.08 -0.01 0.50 -0.75 4.49 4.15 1oneB1 SER 187 HB2 0.08 -0.05 0.10 -0.04 3.95 4.04 1oneB1 SER 187 HB3 -0.02 0.02 0.17 -0.04 3.93 4.06 1oneB1 GLU 188 H 0.05 0.66 -0.17 -0.55 8.60 8.59 1oneB1 GLU 188 HA 0.22 -0.02 0.44 -0.75 4.29 4.18 1oneB1 GLU 188 HB2 0.23 0.09 0.16 -0.04 2.09 2.52 1oneB1 GLU 188 HB3 0.14 -0.03 0.11 -0.04 1.99 2.17 1oneB1 GLU 188 HG2 0.12 -0.08 0.04 -0.04 2.34 2.38 1oneB1 GLU 188 HG3 0.10 0.21 0.10 -0.04 2.34 2.71 1oneB1 VAL 189 H 0.07 0.60 -0.14 -0.55 8.24 8.22 1oneB1 VAL 189 HA 0.07 0.07 0.38 -0.75 4.13 3.91 1oneB1 VAL 189 HB 0.04 0.06 0.13 -0.04 2.12 2.31 1oneB1 VAL 189 HG13 0.04 -0.03 -0.23 -0.04 0.97 0.71 1oneB1 VAL 189 HG23 0.12 0.07 -0.01 -0.04 0.95 1.09 1oneB1 TYR 190 H 0.09 0.68 -0.07 -0.55 8.29 8.43 1oneB1 TYR 190 HA -0.07 -0.04 0.42 -0.75 4.56 4.10 1oneB1 TYR 190 HB2 -0.12 -0.02 0.14 -0.04 3.06 3.02 1oneB1 TYR 190 HB3 -0.31 0.17 0.22 -0.04 2.98 3.01 1oneB1 TYR 190 HD2 -0.34 -0.01 -0.01 -0.04 7.15 6.74 1oneB1 TYR 190 HE2 -0.02 -0.02 0.05 -0.04 6.85 6.81 1oneB1 HIS 191 H -0.13 0.58 -0.12 -0.55 8.41 8.20 1oneB1 HIS 191 HA -0.10 0.00 0.50 -0.75 4.63 4.28 1oneB1 HIS 191 HB2 0.03 0.08 0.12 -0.04 3.26 3.46 1oneB1 HIS 191 HB3 0.01 -0.06 0.05 -0.04 3.20 3.15 1oneB1 HIS 191 HD2 0.07 -0.01 -0.13 -0.04 6.97 6.86 1oneB1 HIS 191 HE1 0.15 -0.03 0.01 -0.04 7.75 7.84 1oneB1 ASN 192 H 0.05 0.62 -0.07 -0.55 8.53 8.58 1oneB1 ASN 192 HA 0.01 -0.01 0.48 -0.75 4.76 4.48 1oneB1 ASN 192 HB2 0.02 0.19 0.25 -0.04 2.88 3.30 1oneB1 ASN 192 HB3 -0.00 -0.09 0.07 -0.04 2.79 2.73 1oneB1 ASN 192 HD21 0.02 -0.03 -0.02 -0.04 7.03 6.96 1oneB1 ASN 192 HD22 0.06 0.40 0.07 -0.04 7.74 8.23 1oneB1 LEU 193 H -0.07 0.71 -0.13 -0.55 8.37 8.34 1oneB1 LEU 193 HA -0.05 -0.03 0.37 -0.75 4.35 3.88 1oneB1 LEU 193 HB2 -0.04 -0.02 0.03 -0.04 1.64 1.56 1oneB1 LEU 193 HB3 -0.18 0.16 0.19 -0.04 1.64 1.78 1oneB1 LEU 193 HG -0.10 0.01 -0.24 -0.04 1.64 1.27 1oneB1 LEU 193 HD13 -0.03 -0.03 -0.15 -0.04 0.93 0.68 1oneB1 LEU 193 HD23 -0.01 -0.00 -0.09 -0.04 0.89 0.75 1oneB1 LYS 194 H -0.28 0.64 -0.03 -0.55 8.42 8.19 1oneB1 LYS 194 HA -0.15 0.01 0.44 -0.75 4.32 3.86 1oneB1 LYS 194 HB2 -0.45 0.04 0.16 -0.04 1.87 1.58 1oneB1 LYS 194 HB3 -0.15 0.07 0.18 -0.04 1.79 1.85 1oneB1 LYS 194 HG2 -0.05 -0.06 -0.15 -0.04 1.46 1.16 1oneB1 LYS 194 HG3 -0.08 0.01 0.13 -0.04 1.46 1.48 1oneB1 LYS 194 HD2 -0.07 0.02 0.03 -0.04 1.69 1.62 1oneB1 LYS 194 HD3 0.01 -0.05 0.00 -0.04 1.68 1.61 1oneB1 LYS 194 HE2 0.03 -0.09 -0.03 -0.04 2.99 2.86 1oneB1 LYS 194 HE3 0.00 -0.04 -0.06 -0.04 2.99 2.85 1oneB1 SER 195 H -0.05 0.55 -0.17 -0.55 8.46 8.24 1oneB1 SER 195 HA -0.03 0.01 0.48 -0.75 4.49 4.21 1oneB1 SER 195 HB2 -0.02 -0.06 0.02 -0.04 3.95 3.85 1oneB1 SER 195 HB3 -0.01 -0.01 0.10 -0.04 3.93 3.96 1oneB1 LEU 196 H -0.04 0.71 -0.01 -0.55 8.37 8.48 1oneB1 LEU 196 HA -0.04 -0.01 0.45 -0.75 4.35 4.00 1oneB1 LEU 196 HB2 -0.03 0.12 0.15 -0.04 1.64 1.84 1oneB1 LEU 196 HB3 -0.03 -0.08 -0.01 -0.04 1.64 1.48 1oneB1 LEU 196 HG -0.02 0.09 0.08 -0.04 1.64 1.74 1oneB1 LEU 196 HD13 -0.02 -0.02 -0.18 -0.04 0.93 0.67 1oneB1 LEU 196 HD23 -0.03 -0.02 0.01 -0.04 0.89 0.80 1oneB1 THR 197 H -0.03 0.77 -0.20 -0.55 8.28 8.28 1oneB1 THR 197 HA 0.06 -0.05 0.35 -0.75 4.39 4.00 1oneB1 THR 197 HB -0.02 0.14 0.07 -0.04 4.32 4.48 1oneB1 THR 197 HG23 0.07 -0.03 -0.25 -0.04 1.22 0.97 1oneB1 LYS 198 H -0.01 0.58 -0.15 -0.55 8.42 8.29 1oneB1 LYS 198 HA 0.02 0.27 0.22 -0.75 4.32 4.07 1oneB1 LYS 198 HB2 -0.01 0.16 0.14 -0.04 1.87 2.11 1oneB1 LYS 198 HB3 -0.01 -0.13 -0.07 -0.04 1.79 1.54 1oneB1 LYS 198 HG2 0.00 -0.01 0.12 -0.04 1.46 1.53 1oneB1 LYS 198 HG3 -0.01 0.16 0.10 -0.04 1.46 1.66 1oneB1 LYS 198 HD2 -0.01 -0.00 -0.01 -0.04 1.69 1.63 1oneB1 LYS 198 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.62 1oneB1 LYS 198 HE2 -0.00 -0.10 0.04 -0.04 2.99 2.90 1oneB1 LYS 198 HE3 0.00 0.02 0.03 -0.04 2.99 3.01 1oneB1 LYS 199 H -0.03 0.48 -0.28 -0.55 8.42 8.03 1oneB1 LYS 199 HA -0.04 -0.01 0.36 -0.75 4.32 3.88 1oneB1 LYS 199 HB2 -0.04 0.01 0.10 -0.04 1.87 1.91 1oneB1 LYS 199 HB3 -0.06 0.15 0.22 -0.04 1.79 2.06 1oneB1 LYS 199 HG2 -0.07 0.01 -0.23 -0.04 1.46 1.13 1oneB1 LYS 199 HG3 -0.05 -0.05 0.02 -0.04 1.46 1.34 1oneB1 LYS 199 HD2 -0.03 0.00 -0.01 -0.04 1.69 1.61 1oneB1 LYS 199 HD3 -0.05 -0.01 -0.02 -0.04 1.68 1.57 1oneB1 LYS 199 HE2 -0.03 -0.02 -0.01 -0.04 2.99 2.89 1oneB1 LYS 199 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.89 1oneB1 ARG 200 H -0.11 0.64 -0.03 -0.55 8.46 8.40 1oneB1 ARG 200 HA -0.27 0.03 0.48 -0.75 4.34 3.84 1oneB1 ARG 200 HB2 -0.24 0.03 0.10 -0.04 1.90 1.75 1oneB1 ARG 200 HB3 -0.42 0.01 0.09 -0.04 1.80 1.44 1oneB1 ARG 200 HG2 -1.78 -0.03 -0.15 -0.04 1.67 -0.33 1oneB1 ARG 200 HG3 -0.48 -0.02 0.07 -0.04 1.67 1.19 1oneB1 ARG 200 HD2 -0.19 -0.01 -0.05 -0.04 3.22 2.94 1oneB1 ARG 200 HD3 -0.23 -0.06 -0.03 -0.04 3.22 2.86 1oneB1 TYR 201 H -0.03 0.72 -0.03 -0.55 8.29 8.40 1oneB1 TYR 201 HA -0.02 0.20 1.04 -0.75 4.56 5.02 1oneB1 TYR 201 HB2 -0.03 0.12 0.07 -0.04 3.06 3.18 1oneB1 TYR 201 HB3 -0.03 -0.11 0.17 -0.04 2.98 2.97 1oneB1 TYR 201 HD2 -0.04 0.05 -0.00 -0.04 7.15 7.13 1oneB1 TYR 201 HE2 -0.04 -0.01 -0.05 -0.04 6.85 6.71 1oneB1 GLY 202 H 0.01 0.46 -0.20 -0.55 8.43 8.15 1oneB1 GLY 202 HA2 0.01 0.03 0.43 -0.51 4.01 3.96 1oneB1 GLY 202 HA3 0.04 0.14 0.92 -0.51 4.01 4.59 1oneB1 ALA 203 H 0.01 0.15 0.19 -0.55 8.40 8.20 1oneB1 ALA 203 HA 0.01 0.09 0.42 -0.75 4.34 4.10 1oneB1 ALA 203 HB3 0.01 0.01 0.12 -0.04 1.41 1.51 1oneB1 SER 204 H 0.01 0.10 -0.10 -0.55 8.46 7.93 1oneB1 SER 204 HA 0.01 0.07 0.36 -0.75 4.49 4.18 1oneB1 SER 204 HB2 0.01 0.07 -0.04 -0.04 3.95 3.95 1oneB1 SER 204 HB3 0.01 0.03 0.08 -0.04 3.93 4.01 1oneB1 ALA 205 H 0.03 0.30 -0.56 -0.55 8.40 7.62 1oneB1 ALA 205 HA 0.00 0.13 0.21 -0.75 4.34 3.93 1oneB1 ALA 205 HB3 0.06 0.05 -0.11 -0.04 1.41 1.37 1oneB1 GLY 206 H 0.01 0.36 -0.44 -0.55 8.43 7.82 1oneB1 GLY 206 HA2 -0.02 0.02 0.49 -0.51 4.01 3.99 1oneB1 GLY 206 HA3 -0.01 -0.00 0.26 -0.51 4.01 3.76 1oneB1 ASN 207 H 0.01 0.33 -0.27 -0.55 8.53 8.06 1oneB1 ASN 207 HA 0.03 -0.01 0.49 -0.75 4.76 4.52 1oneB1 ASN 207 HB2 0.02 0.16 0.11 -0.04 2.88 3.12 1oneB1 ASN 207 HB3 0.02 -0.07 0.13 -0.04 2.79 2.83 1oneB1 ASN 207 HD21 0.01 -0.07 -0.01 -0.04 7.03 6.92 1oneB1 ASN 207 HD22 0.01 0.01 0.08 -0.04 7.74 7.80 1oneB1 VAL 208 H 0.04 0.04 0.13 -0.55 8.24 7.89 1oneB1 VAL 208 HA 0.06 0.33 1.03 -0.75 4.13 4.79 1oneB1 VAL 208 HB 0.10 -0.03 -0.25 -0.04 2.12 1.90 1oneB1 VAL 208 HG13 0.12 -0.01 -0.26 -0.04 0.97 0.79 1oneB1 VAL 208 HG23 0.06 -0.02 -0.08 -0.04 0.95 0.87 1oneB1 GLY 209 H 0.07 0.58 0.09 -0.55 8.43 8.64 1oneB1 GLY 209 HA2 0.05 0.19 0.81 -0.51 4.01 4.55 1oneB1 GLY 209 HA3 0.07 0.01 0.30 -0.51 4.01 3.89 1oneB1 ASP 210 H 0.05 0.75 0.32 -0.55 8.40 8.97 1oneB1 ASP 210 HA -0.00 0.09 0.36 -0.75 4.63 4.32 1oneB1 ASP 210 HB2 -0.13 -0.08 0.20 -0.04 2.71 2.67 1oneB1 ASP 210 HB3 -0.15 0.04 0.05 -0.04 2.70 2.60 1oneB1 GLU 211 H 0.03 0.06 -0.25 -0.55 8.60 7.89 1oneB1 GLU 211 HA 0.01 0.27 0.94 -0.75 4.29 4.75 1oneB1 GLU 211 HB2 0.12 0.02 0.05 -0.04 2.09 2.23 1oneB1 GLU 211 HB3 0.15 -0.09 0.19 -0.04 1.99 2.20 1oneB1 GLU 211 HG2 -0.18 0.14 -0.09 -0.04 2.34 2.16 1oneB1 GLU 211 HG3 -0.28 -0.03 -0.08 -0.04 2.34 1.91 1oneB1 GLY 212 H 0.05 0.57 -0.31 -0.55 8.43 8.20 1oneB1 GLY 212 HA2 0.06 0.03 0.18 -0.51 4.01 3.77 1oneB1 GLY 212 HA3 0.01 0.21 0.49 -0.51 4.01 4.21 1oneB1 GLY 213 H 0.10 -0.12 -0.34 -0.55 8.43 7.53 1oneB1 GLY 213 HA2 0.29 0.14 0.53 -0.51 4.01 4.46 1oneB1 GLY 213 HA3 0.15 -0.04 -0.09 -0.51 4.01 3.52 1oneB1 VAL 214 H 0.13 0.45 0.30 -0.55 8.24 8.57 1oneB1 VAL 214 HA 0.04 0.23 0.36 -0.75 4.13 4.02 1oneB1 VAL 214 HB -0.02 0.19 0.19 -0.04 2.12 2.44 1oneB1 VAL 214 HG13 -0.15 0.02 0.09 -0.04 0.97 0.89 1oneB1 VAL 214 HG23 -0.03 0.01 0.03 -0.04 0.95 0.92 1oneB1 ALA 215 H 0.01 0.58 0.14 -0.55 8.40 8.58 1oneB1 ALA 215 HA -0.01 0.20 0.95 -0.75 4.34 4.73 1oneB1 ALA 215 HB3 0.02 -0.02 -0.10 -0.04 1.41 1.27 1oneB1 PRO 216 HA -0.07 0.04 0.47 -0.51 4.44 4.37 1oneB1 PRO 216 HB2 -0.41 -0.06 -0.13 -0.04 2.28 1.63 1oneB1 PRO 216 HB3 -0.09 0.06 0.02 -0.04 2.02 1.97 1oneB1 PRO 216 HG2 -0.21 -0.07 -0.05 -0.04 2.03 1.65 1oneB1 PRO 216 HG3 -0.10 0.03 -0.04 -0.04 2.03 1.87 1oneB1 PRO 216 HD2 -0.09 0.16 -0.00 -0.04 3.68 3.71 1oneB1 PRO 216 HD3 -0.05 0.11 -0.26 -0.04 3.65 3.41 1oneB1 ASN 217 H -0.12 0.19 0.10 -0.55 8.53 8.15 1oneB1 ASN 217 HA -0.10 0.06 0.75 -0.75 4.76 4.72 1oneB1 ASN 217 HB2 -0.05 0.10 0.15 -0.04 2.88 3.03 1oneB1 ASN 217 HB3 -0.07 0.01 0.27 -0.04 2.79 2.96 1oneB1 ASN 217 HD21 -0.04 -0.03 -0.01 -0.04 7.03 6.91 1oneB1 ASN 217 HD22 -0.03 0.07 -0.00 -0.04 7.74 7.74 1oneB1 ILE 218 H -0.17 0.39 0.02 -0.55 8.25 7.95 1oneB1 ILE 218 HA -0.20 0.19 0.80 -0.75 4.18 4.22 1oneB1 ILE 218 HB -0.23 -0.17 0.01 -0.04 1.89 1.46 1oneB1 ILE 218 HG12 -0.28 0.18 -0.25 -0.04 1.49 1.09 1oneB1 ILE 218 HG13 -0.21 -0.06 -0.18 -0.04 1.21 0.72 1oneB1 ILE 218 HG23 -0.78 0.02 -0.21 -0.04 0.93 -0.08 1oneB1 ILE 218 HD13 -0.31 -0.00 -0.22 -0.04 0.88 0.30 1oneB1 GLN 219 H -0.09 0.16 0.13 -0.55 8.47 8.12 1oneB1 GLN 219 HA -0.06 0.19 0.58 -0.75 4.36 4.32 1oneB1 GLN 219 HB2 -0.03 -0.02 0.12 -0.04 2.15 2.17 1oneB1 GLN 219 HB3 -0.02 0.02 -0.03 -0.04 2.02 1.95 1oneB1 GLN 219 HG2 -0.04 -0.02 -0.05 -0.04 2.40 2.25 1oneB1 GLN 219 HG3 -0.02 0.04 0.01 -0.04 2.39 2.38 1oneB1 GLN 219 HE21 -0.02 -0.00 -0.00 -0.04 6.97 6.91 1oneB1 GLN 219 HE22 -0.02 0.02 -0.03 -0.04 7.69 7.62 1oneB1 THR 220 H -0.06 0.08 0.02 -0.55 8.28 7.77 1oneB1 THR 220 HA -0.01 0.37 1.27 -0.75 4.39 5.26 1oneB1 THR 220 HB 0.02 -0.02 0.09 -0.04 4.32 4.37 1oneB1 THR 220 HG23 -0.00 0.05 -0.16 -0.04 1.22 1.07 1oneB1 ALA 221 H 0.05 0.25 0.17 -0.55 8.40 8.33 1oneB1 ALA 221 HA 0.09 0.11 0.34 -0.75 4.34 4.13 1oneB1 ALA 221 HB3 0.21 0.04 0.07 -0.04 1.41 1.69 1oneB1 GLU 222 H 0.06 0.10 -0.20 -0.55 8.60 8.02 1oneB1 GLU 222 HA 0.08 0.14 0.39 -0.75 4.29 4.15 1oneB1 GLU 222 HB2 0.09 -0.03 -0.00 -0.04 2.09 2.11 1oneB1 GLU 222 HB3 0.18 0.09 -0.02 -0.04 1.99 2.20 1oneB1 GLU 222 HG2 0.15 0.10 -0.01 -0.04 2.34 2.54 1oneB1 GLU 222 HG3 0.30 0.05 -0.02 -0.04 2.34 2.63 1oneB1 GLU 223 H -0.01 0.14 -0.35 -0.55 8.60 7.82 1oneB1 GLU 223 HA 0.04 0.11 0.40 -0.75 4.29 4.09 1oneB1 GLU 223 HB2 -0.09 0.06 0.10 -0.04 2.09 2.12 1oneB1 GLU 223 HB3 -0.04 0.07 -0.02 -0.04 1.99 1.96 1oneB1 GLU 223 HG2 0.10 0.10 0.02 -0.04 2.34 2.51 1oneB1 GLU 223 HG3 0.03 -0.05 -0.01 -0.04 2.34 2.27 1oneB1 ALA 224 H -0.20 0.26 -0.24 -0.55 8.40 7.67 1oneB1 ALA 224 HA -0.28 0.10 0.37 -0.75 4.34 3.77 1oneB1 ALA 224 HB3 -0.92 0.04 -0.02 -0.04 1.41 0.47 1oneB1 LEU 225 H -0.22 0.54 -0.16 -0.55 8.37 7.97 1oneB1 LEU 225 HA -0.21 0.03 0.40 -0.75 4.35 3.81 1oneB1 LEU 225 HB2 -0.77 0.03 0.09 -0.04 1.64 0.95 1oneB1 LEU 225 HB3 -1.47 0.01 -0.02 -0.04 1.64 0.13 1oneB1 LEU 225 HG 0.05 -0.05 -0.06 -0.04 1.64 1.55 1oneB1 LEU 225 HD13 -0.12 -0.02 -0.15 -0.04 0.93 0.60 1oneB1 LEU 225 HD23 -0.09 -0.00 -0.09 -0.04 0.89 0.67 1oneB1 ASP 226 H -0.07 0.46 -0.30 -0.55 8.40 7.93 1oneB1 ASP 226 HA 0.14 0.07 0.37 -0.75 4.63 4.45 1oneB1 ASP 226 HB2 0.05 0.09 0.11 -0.04 2.71 2.93 1oneB1 ASP 226 HB3 0.07 -0.02 -0.05 -0.04 2.70 2.65 1oneB1 LEU 227 H -0.02 0.38 -0.27 -0.55 8.37 7.91 1oneB1 LEU 227 HA 0.01 0.03 0.39 -0.75 4.35 4.02 1oneB1 LEU 227 HB2 -0.05 0.19 0.15 -0.04 1.64 1.89 1oneB1 LEU 227 HB3 -0.01 -0.02 -0.07 -0.04 1.64 1.49 1oneB1 LEU 227 HG 0.13 0.06 0.05 -0.04 1.64 1.83 1oneB1 LEU 227 HD13 0.11 -0.01 -0.04 -0.04 0.93 0.95 1oneB1 LEU 227 HD23 0.04 -0.01 -0.09 -0.04 0.89 0.79 1oneB1 ILE 228 H -0.06 0.46 -0.20 -0.55 8.25 7.90 1oneB1 ILE 228 HA -0.01 0.01 0.35 -0.75 4.18 3.78 1oneB1 ILE 228 HB -0.04 0.09 0.07 -0.04 1.89 1.98 1oneB1 ILE 228 HG12 0.01 -0.03 -0.08 -0.04 1.49 1.34 1oneB1 ILE 228 HG13 -0.06 0.11 0.00 -0.04 1.21 1.23 1oneB1 ILE 228 HG23 0.02 -0.01 -0.21 -0.04 0.93 0.69 1oneB1 ILE 228 HD13 0.07 -0.01 -0.17 -0.04 0.88 0.73 1oneB1 VAL 229 H 0.01 0.59 -0.18 -0.55 8.24 8.11 1oneB1 VAL 229 HA 0.05 -0.01 0.41 -0.75 4.13 3.83 1oneB1 VAL 229 HB 0.11 0.10 0.17 -0.04 2.12 2.45 1oneB1 VAL 229 HG13 0.08 -0.01 -0.15 -0.04 0.97 0.84 1oneB1 VAL 229 HG23 0.19 0.03 0.06 -0.04 0.95 1.18 1oneB1 ASP 230 H 0.03 0.58 -0.24 -0.55 8.40 8.22 1oneB1 ASP 230 HA 0.02 -0.01 0.49 -0.75 4.63 4.37 1oneB1 ASP 230 HB2 0.01 0.15 0.21 -0.04 2.71 3.03 1oneB1 ASP 230 HB3 -0.00 -0.06 0.03 -0.04 2.70 2.63 1oneB1 ALA 231 H 0.00 0.65 -0.15 -0.55 8.40 8.37 1oneB1 ALA 231 HA -0.00 -0.00 0.29 -0.75 4.34 3.87 1oneB1 ALA 231 HB3 -0.00 0.04 0.02 -0.04 1.41 1.42 1oneB1 ILE 232 H 0.02 0.58 -0.16 -0.55 8.25 8.13 1oneB1 ILE 232 HA 0.06 0.00 0.41 -0.75 4.18 3.89 1oneB1 ILE 232 HB 0.04 0.16 0.17 -0.04 1.89 2.21 1oneB1 ILE 232 HG12 0.04 -0.08 -0.05 -0.04 1.49 1.36 1oneB1 ILE 232 HG13 0.03 0.14 0.01 -0.04 1.21 1.35 1oneB1 ILE 232 HG23 0.05 -0.02 -0.25 -0.04 0.93 0.68 1oneB1 ILE 232 HD13 0.03 0.00 -0.13 -0.04 0.88 0.74 1oneB1 LYS 233 H 0.02 0.61 -0.10 -0.55 8.42 8.39 1oneB1 LYS 233 HA -0.01 -0.09 0.41 -0.75 4.32 3.88 1oneB1 LYS 233 HB2 0.01 0.08 0.17 -0.04 1.87 2.09 1oneB1 LYS 233 HB3 0.00 0.09 0.12 -0.04 1.79 1.96 1oneB1 LYS 233 HG2 -0.01 -0.01 0.04 -0.04 1.46 1.43 1oneB1 LYS 233 HG3 0.00 -0.04 0.05 -0.04 1.46 1.44 1oneB1 LYS 233 HD2 0.01 0.01 0.01 -0.04 1.69 1.67 1oneB1 LYS 233 HD3 -0.00 0.02 -0.04 -0.04 1.68 1.62 1oneB1 LYS 233 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 1oneB1 LYS 233 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.93 1oneB1 ALA 234 H -0.01 0.60 -0.10 -0.55 8.40 8.34 1oneB1 ALA 234 HA -0.03 0.00 0.41 -0.75 4.34 3.97 1oneB1 ALA 234 HB3 -0.01 -0.01 0.10 -0.04 1.41 1.45 1oneB1 ALA 235 H -0.02 0.51 -0.27 -0.55 8.40 8.06 1oneB1 ALA 235 HA -0.06 0.02 0.43 -0.75 4.34 3.97 1oneB1 ALA 235 HB3 0.06 -0.02 0.01 -0.04 1.41 1.42 1oneB1 GLY 236 H -0.12 0.40 -0.60 -0.55 8.43 7.56 1oneB1 GLY 236 HA2 -0.12 0.06 0.34 -0.51 4.01 3.79 1oneB1 GLY 236 HA3 -0.24 0.06 0.56 -0.51 4.01 3.87 1oneB1 HIS 237 H -0.07 0.53 -0.04 -0.55 8.41 8.28 1oneB1 HIS 237 HA -0.00 0.32 1.01 -0.75 4.63 5.20 1oneB1 HIS 237 HB2 -0.01 -0.02 -0.01 -0.04 3.26 3.19 1oneB1 HIS 237 HB3 -0.01 -0.11 0.06 -0.04 3.20 3.09 1oneB1 HIS 237 HD2 -0.00 -0.03 -0.07 -0.04 6.97 6.82 1oneB1 HIS 237 HE1 -0.01 -0.04 -0.04 -0.04 7.75 7.61 1oneB1 ASP 238 H 0.02 0.16 -0.27 -0.55 8.40 7.76 1oneB1 ASP 238 HA 0.04 -0.02 0.35 -0.75 4.63 4.25 1oneB1 ASP 238 HB2 0.01 0.04 0.07 -0.04 2.71 2.79 1oneB1 ASP 238 HB3 0.02 0.05 -0.08 -0.04 2.70 2.65 1oneB1 GLY 239 H 0.04 0.14 0.21 -0.55 8.43 8.28 1oneB1 GLY 239 HA2 0.03 0.03 0.36 -0.51 4.01 3.92 1oneB1 GLY 239 HA3 0.03 0.17 0.59 -0.51 4.01 4.30 1oneB1 LYS 240 H 0.05 0.62 -0.19 -0.55 8.42 8.35 1oneB1 LYS 240 HA 0.03 0.20 0.93 -0.75 4.32 4.72 1oneB1 LYS 240 HB2 0.04 0.11 -0.01 -0.04 1.87 1.97 1oneB1 LYS 240 HB3 0.00 -0.18 -0.05 -0.04 1.79 1.52 1oneB1 LYS 240 HG2 0.03 0.07 -0.04 -0.04 1.46 1.48 1oneB1 LYS 240 HG3 0.04 0.01 -0.30 -0.04 1.46 1.17 1oneB1 LYS 240 HD2 0.09 0.02 -0.07 -0.04 1.69 1.68 1oneB1 LYS 240 HD3 0.03 -0.03 -0.09 -0.04 1.68 1.55 1oneB1 LYS 240 HE2 0.04 -0.04 -0.03 -0.04 2.99 2.92 1oneB1 LYS 240 HE3 0.04 0.01 -0.06 -0.04 2.99 2.93 1oneB1 VAL 241 H 0.02 0.15 0.05 -0.55 8.24 7.91 1oneB1 VAL 241 HA -0.06 0.15 1.13 -0.75 4.13 4.60 1oneB1 VAL 241 HB 0.02 -0.02 0.06 -0.04 2.12 2.14 1oneB1 VAL 241 HG13 -0.04 0.01 -0.20 -0.04 0.97 0.69 1oneB1 VAL 241 HG23 -0.02 0.01 -0.17 -0.04 0.95 0.74 1oneB1 LYS 242 H -0.11 0.62 0.36 -0.55 8.42 8.74 1oneB1 LYS 242 HA -0.00 0.24 0.88 -0.75 4.32 4.68 1oneB1 LYS 242 HB2 -0.10 -0.07 0.08 -0.04 1.87 1.74 1oneB1 LYS 242 HB3 0.00 0.11 0.20 -0.04 1.79 2.06 1oneB1 LYS 242 HG2 -0.01 -0.13 -0.23 -0.04 1.46 1.05 1oneB1 LYS 242 HG3 0.04 0.02 -0.05 -0.04 1.46 1.43 1oneB1 LYS 242 HD2 0.04 0.09 0.01 -0.04 1.69 1.79 1oneB1 LYS 242 HD3 0.02 0.05 -0.21 -0.04 1.68 1.51 1oneB1 LYS 242 HE2 0.05 -0.01 -0.08 -0.04 2.99 2.91 1oneB1 LYS 242 HE3 0.04 0.03 -0.05 -0.04 2.99 2.98 1oneB1 ILE 243 H 0.01 0.71 0.40 -0.55 8.25 8.83 1oneB1 ILE 243 HA -0.02 0.34 1.14 -0.75 4.18 4.88 1oneB1 ILE 243 HB 0.05 -0.02 -0.23 -0.04 1.89 1.65 1oneB1 ILE 243 HG12 0.02 0.06 -0.16 -0.04 1.49 1.37 1oneB1 ILE 243 HG13 0.03 -0.03 -0.38 -0.04 1.21 0.78 1oneB1 ILE 243 HG23 0.03 -0.00 -0.17 -0.04 0.93 0.75 1oneB1 ILE 243 HD13 0.04 -0.02 -0.13 -0.04 0.88 0.73 1oneB1 GLY 244 H 0.05 0.64 0.25 -0.55 8.43 8.82 1oneB1 GLY 244 HA2 0.07 0.27 0.92 -0.51 4.01 4.75 1oneB1 GLY 244 HA3 0.21 -0.04 0.16 -0.51 4.01 3.84 1oneB1 LEU 245 H -0.08 0.49 0.17 -0.55 8.37 8.40 1oneB1 LEU 245 HA -0.25 0.35 1.08 -0.75 4.35 4.78 1oneB1 LEU 245 HB2 -0.26 -0.08 0.04 -0.04 1.64 1.29 1oneB1 LEU 245 HB3 -0.38 -0.02 -0.06 -0.04 1.64 1.15 1oneB1 LEU 245 HG -0.14 0.02 -0.24 -0.04 1.64 1.24 1oneB1 LEU 245 HD13 -0.17 -0.00 -0.08 -0.04 0.93 0.64 1oneB1 LEU 245 HD23 -0.44 0.03 -0.06 -0.04 0.89 0.38 1oneB1 ASP 246 H -0.25 0.66 0.13 -0.55 8.40 8.39 1oneB1 ASP 246 HA -0.14 0.12 0.89 -0.75 4.63 4.74 1oneB1 ASP 246 HB2 -0.05 0.07 -0.08 -0.04 2.71 2.61 1oneB1 ASP 246 HB3 -0.06 -0.00 0.03 -0.04 2.70 2.62 1oneB1 CYS 247 H -0.22 0.71 0.11 -0.55 8.50 8.55 1oneB1 CYS 247 HA -0.09 0.04 0.70 -0.75 4.58 4.48 1oneB1 CYS 247 HB2 -0.29 0.22 -0.05 -0.04 2.97 2.81 1oneB1 CYS 247 HB3 -0.03 0.01 0.01 -0.04 2.97 2.93 1oneB1 ALA 248 H -0.15 0.11 -0.06 -0.55 8.40 7.75 1oneB1 ALA 248 HA -0.14 -0.08 0.30 -0.75 4.34 3.67 1oneB1 ALA 248 HB3 -0.11 0.05 0.02 -0.04 1.41 1.32 1oneB1 SER 249 H -0.32 0.37 -0.26 -0.55 8.46 7.70 1oneB1 SER 249 HA -1.91 0.17 0.20 -0.75 4.49 2.19 1oneB1 SER 249 HB2 -0.49 -0.01 -0.10 -0.04 3.95 3.31 1oneB1 SER 249 HB3 -0.42 0.16 -0.11 -0.04 3.93 3.51 1oneB1 SER 250 H -0.25 0.03 -0.38 -0.55 8.46 7.32 1oneB1 SER 250 HA -0.16 0.01 0.43 -0.75 4.49 4.02 1oneB1 SER 250 HB2 -0.12 0.10 -0.03 -0.04 3.95 3.85 1oneB1 SER 250 HB3 -0.08 0.10 0.11 -0.04 3.93 4.02 1oneB1 GLU 251 H -0.39 0.47 -0.31 -0.55 8.60 7.83 1oneB1 GLU 251 HA -0.24 0.07 0.40 -0.75 4.29 3.77 1oneB1 GLU 251 HB2 -0.36 0.25 0.15 -0.04 2.09 2.09 1oneB1 GLU 251 HB3 -0.37 0.01 0.08 -0.04 1.99 1.67 1oneB1 GLU 251 HG2 -0.16 -0.15 0.05 -0.04 2.34 2.04 1oneB1 GLU 251 HG3 -0.10 -0.08 0.10 -0.04 2.34 2.21 1oneB1 PHE 252 H -0.70 0.35 -0.39 -0.55 8.34 7.04 1oneB1 PHE 252 HA -0.48 0.21 0.76 -0.75 4.62 4.36 1oneB1 PHE 252 HB2 -0.26 0.03 0.30 -0.04 3.15 3.18 1oneB1 PHE 252 HB3 -1.05 0.04 -0.06 -0.04 3.06 1.95 1oneB1 PHE 252 HD2 -0.17 -0.08 -0.13 -0.04 7.28 6.87 1oneB1 PHE 252 HE2 0.00 0.10 -0.13 -0.04 7.38 7.30 1oneB1 PHE 252 HZ -0.08 -0.03 -0.08 -0.04 7.32 7.10 1oneB1 PHE 253 H -0.16 0.33 -0.10 -0.55 8.34 7.86 1oneB1 PHE 253 HA -0.53 0.24 0.77 -0.75 4.62 4.34 1oneB1 PHE 253 HB2 -0.39 -0.03 0.03 -0.04 3.15 2.72 1oneB1 PHE 253 HB3 -0.26 0.03 0.23 -0.04 3.06 3.02 1oneB1 PHE 253 HD2 -0.89 0.07 -0.15 -0.04 7.28 6.27 1oneB1 PHE 253 HE2 -0.17 0.10 -0.24 -0.04 7.38 7.03 1oneB1 PHE 253 HZ -0.03 0.06 -0.05 -0.04 7.32 7.26 1oneB1 LYS 254 H -0.47 0.78 0.33 -0.55 8.42 8.50 1oneB1 LYS 254 HA -0.34 0.14 0.88 -0.75 4.32 4.25 1oneB1 LYS 254 HB2 -0.64 0.00 -0.02 -0.04 1.87 1.17 1oneB1 LYS 254 HB3 -0.06 0.00 -0.03 -0.04 1.79 1.66 1oneB1 LYS 254 HG2 -0.16 0.04 -0.04 -0.04 1.46 1.26 1oneB1 LYS 254 HG3 -0.30 -0.04 -0.60 -0.04 1.46 0.48 1oneB1 LYS 254 HD2 -0.10 -0.01 -0.06 -0.04 1.69 1.48 1oneB1 LYS 254 HD3 -0.11 0.06 -0.06 -0.04 1.68 1.54 1oneB1 LYS 254 HE2 -0.38 0.01 -0.07 -0.04 2.99 2.52 1oneB1 LYS 254 HE3 -1.36 -0.06 -0.09 -0.04 2.99 1.44 1oneB1 ASP 255 H -0.19 0.19 0.13 -0.55 8.40 7.98 1oneB1 ASP 255 HA -0.09 0.04 0.36 -0.75 4.63 4.18 1oneB1 ASP 255 HB2 0.20 0.12 -0.14 -0.04 2.71 2.85 1oneB1 ASP 255 HB3 0.04 0.03 0.20 -0.04 2.70 2.92 1oneB1 GLY 256 H -0.66 0.02 -0.31 -0.55 8.43 6.94 1oneB1 GLY 256 HA2 -0.41 -0.07 0.21 -0.51 4.01 3.23 1oneB1 GLY 256 HA3 -0.06 0.07 0.33 -0.51 4.01 3.84 1oneB1 LYS 257 H -0.33 0.65 -0.35 -0.55 8.42 7.84 1oneB1 LYS 257 HA 0.17 0.16 0.96 -0.75 4.32 4.87 1oneB1 LYS 257 HB2 0.34 0.04 -0.08 -0.04 1.87 2.12 1oneB1 LYS 257 HB3 0.30 -0.03 -0.15 -0.04 1.79 1.87 1oneB1 LYS 257 HG2 0.16 -0.06 -0.19 -0.04 1.46 1.33 1oneB1 LYS 257 HG3 0.11 0.07 -0.36 -0.04 1.46 1.23 1oneB1 LYS 257 HD2 0.16 -0.00 -0.09 -0.04 1.69 1.72 1oneB1 LYS 257 HD3 0.20 0.13 -0.22 -0.04 1.68 1.75 1oneB1 LYS 257 HE2 0.09 -0.08 -0.07 -0.04 2.99 2.88 1oneB1 LYS 257 HE3 0.05 -0.02 -0.04 -0.04 2.99 2.94 1oneB1 TYR 258 H 0.37 0.70 0.27 -0.55 8.29 9.08 1oneB1 TYR 258 HA 0.21 0.30 0.97 -0.75 4.56 5.29 1oneB1 TYR 258 HB2 0.16 -0.01 0.13 -0.04 3.06 3.29 1oneB1 TYR 258 HB3 0.41 0.01 -0.04 -0.04 2.98 3.32 1oneB1 TYR 258 HD2 0.12 0.11 -0.14 -0.04 7.15 7.21 1oneB1 TYR 258 HE2 -0.06 -0.09 -0.11 -0.04 6.85 6.55 1oneB1 ASP 259 H -0.10 0.88 0.33 -0.55 8.40 8.96 1oneB1 ASP 259 HA -0.37 0.06 0.74 -0.75 4.63 4.31 1oneB1 ASP 259 HB2 -2.26 0.05 -0.01 -0.04 2.71 0.44 1oneB1 ASP 259 HB3 -0.60 0.10 0.19 -0.04 2.70 2.35 1oneB1 LEU 260 H -0.09 0.30 0.14 -0.55 8.37 8.17 1oneB1 LEU 260 HA -0.44 0.10 0.59 -0.75 4.35 3.84 1oneB1 LEU 260 HB2 -0.07 0.06 0.13 -0.04 1.64 1.73 1oneB1 LEU 260 HB3 -0.13 -0.00 0.24 -0.04 1.64 1.70 1oneB1 LEU 260 HG -0.15 0.06 -0.00 -0.04 1.64 1.51 1oneB1 LEU 260 HD13 -0.10 -0.00 0.06 -0.04 0.93 0.85 1oneB1 LEU 260 HD23 -0.60 -0.01 -0.06 -0.04 0.89 0.18 1oneB1 ASP 261 H -0.03 0.04 -0.64 -0.55 8.40 7.21 1oneB1 ASP 261 HA -0.04 0.29 0.73 -0.75 4.63 4.86 1oneB1 ASP 261 HB2 0.04 0.04 -0.07 -0.04 2.71 2.67 1oneB1 ASP 261 HB3 0.11 -0.07 0.07 -0.04 2.70 2.77 1oneB1 PHE 262 H 0.16 0.32 -0.13 -0.55 8.34 8.13 1oneB1 PHE 262 HA -0.09 0.05 0.30 -0.75 4.62 4.12 1oneB1 PHE 262 HB2 -0.09 0.01 0.17 -0.04 3.15 3.20 1oneB1 PHE 262 HB3 -0.10 0.18 0.23 -0.04 3.06 3.32 1oneB1 PHE 262 HD2 -0.05 -0.02 -0.02 -0.04 7.28 7.15 1oneB1 PHE 262 HE2 0.05 0.05 -0.02 -0.04 7.38 7.43 1oneB1 PHE 262 HZ 0.05 -0.16 -0.14 -0.04 7.32 7.03 1oneB1 LYS 263 H -0.41 0.09 -0.49 -0.55 8.42 7.05 1oneB1 LYS 263 HA -0.35 0.24 0.80 -0.75 4.32 4.26 1oneB1 LYS 263 HB2 -0.36 0.08 -0.02 -0.04 1.87 1.52 1oneB1 LYS 263 HB3 -0.25 -0.04 0.09 -0.04 1.79 1.55 1oneB1 LYS 263 HG2 -0.55 -0.02 -0.10 -0.04 1.46 0.75 1oneB1 LYS 263 HG3 -1.78 -0.12 -0.23 -0.04 1.46 -0.70 1oneB1 LYS 263 HD2 -0.21 -0.03 0.00 -0.04 1.69 1.40 1oneB1 LYS 263 HD3 -0.22 0.01 -0.16 -0.04 1.68 1.27 1oneB1 LYS 263 HE2 -0.27 -0.21 -0.07 -0.04 2.99 2.39 1oneB1 LYS 263 HE3 -0.29 -0.03 -0.23 -0.04 2.99 2.40 1oneB1 ASN 264 H -0.07 0.45 -0.29 -0.55 8.53 8.07 1oneB1 ASN 264 HA -0.03 0.16 0.66 -0.75 4.76 4.80 1oneB1 ASN 264 HB2 -0.02 -0.00 0.05 -0.04 2.88 2.87 1oneB1 ASN 264 HB3 0.03 0.15 0.23 -0.04 2.79 3.16 1oneB1 ASN 264 HD21 0.02 0.06 -0.14 -0.04 7.03 6.93 1oneB1 ASN 264 HD22 0.02 -0.01 -0.03 -0.04 7.74 7.68 1oneB1 PRO 265 HA 0.05 0.11 0.30 -0.51 4.44 4.39 1oneB1 PRO 265 HB2 0.03 0.01 -0.01 -0.04 2.28 2.28 1oneB1 PRO 265 HB3 0.03 0.04 0.11 -0.04 2.02 2.15 1oneB1 PRO 265 HG2 0.01 0.01 -0.04 -0.04 2.03 1.97 1oneB1 PRO 265 HG3 0.01 0.05 0.06 -0.04 2.03 2.10 1oneB1 PRO 265 HD2 0.00 0.01 0.12 -0.04 3.68 3.77 1oneB1 PRO 265 HD3 -0.01 0.28 0.24 -0.04 3.65 4.12 1oneB1 ASN 266 H 0.04 -0.02 -0.88 -0.55 8.53 7.13 1oneB1 ASN 266 HA 0.06 0.23 0.85 -0.75 4.76 5.14 1oneB1 ASN 266 HB2 0.03 -0.04 -0.02 -0.04 2.88 2.80 1oneB1 ASN 266 HB3 0.02 -0.01 0.14 -0.04 2.79 2.90 1oneB1 ASN 266 HD21 0.01 0.01 -0.08 -0.04 7.03 6.94 1oneB1 ASN 266 HD22 0.01 -0.02 -0.06 -0.04 7.74 7.63 1oneB1 SER 267 H 0.13 0.56 -0.11 -0.55 8.46 8.49 1oneB1 SER 267 HA 0.14 -0.05 0.36 -0.75 4.49 4.19 1oneB1 SER 267 HB2 0.19 0.37 0.11 -0.04 3.95 4.57 1oneB1 SER 267 HB3 0.44 -0.04 -0.07 -0.04 3.93 4.22 1oneB1 ASP 268 H 0.15 0.10 0.12 -0.55 8.40 8.23 1oneB1 ASP 268 HA -0.04 0.18 0.60 -0.75 4.63 4.61 1oneB1 ASP 268 HB2 0.03 0.10 0.14 -0.04 2.71 2.93 1oneB1 ASP 268 HB3 0.05 -0.03 0.21 -0.04 2.70 2.89 1oneB1 LYS 269 H -0.36 0.37 0.18 -0.55 8.42 8.05 1oneB1 LYS 269 HA -2.92 0.03 0.26 -0.75 4.32 0.94 1oneB1 LYS 269 HB2 -0.54 -0.00 0.05 -0.04 1.87 1.34 1oneB1 LYS 269 HB3 -1.05 0.03 0.04 -0.04 1.79 0.77 1oneB1 LYS 269 HG2 -1.40 0.00 0.01 -0.04 1.46 0.03 1oneB1 LYS 269 HG3 -0.43 0.08 0.10 -0.04 1.46 1.17 1oneB1 LYS 269 HD2 -0.30 -0.00 0.01 -0.04 1.69 1.36 1oneB1 LYS 269 HD3 -0.51 -0.01 -0.01 -0.04 1.68 1.11 1oneB1 LYS 269 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 1oneB1 LYS 269 HE3 -0.07 0.05 0.01 -0.04 2.99 2.94 1oneB1 SER 270 H -0.27 0.05 -0.45 -0.55 8.46 7.23 1oneB1 SER 270 HA -0.17 0.13 0.48 -0.75 4.49 4.18 1oneB1 SER 270 HB2 -0.08 0.03 0.10 -0.04 3.95 3.95 1oneB1 SER 270 HB3 -0.13 -0.05 0.06 -0.04 3.93 3.77 1oneB1 LYS 271 H -0.11 0.79 -0.28 -0.55 8.42 8.26 1oneB1 LYS 271 HA 0.06 0.17 0.75 -0.75 4.32 4.55 1oneB1 LYS 271 HB2 0.18 0.10 0.10 -0.04 1.87 2.21 1oneB1 LYS 271 HB3 0.13 -0.08 0.08 -0.04 1.79 1.88 1oneB1 LYS 271 HG2 0.04 0.05 -0.05 -0.04 1.46 1.46 1oneB1 LYS 271 HG3 0.02 -0.07 -0.03 -0.04 1.46 1.34 1oneB1 LYS 271 HD2 0.06 -0.06 0.04 -0.04 1.69 1.68 1oneB1 LYS 271 HD3 0.06 -0.01 0.02 -0.04 1.68 1.70 1oneB1 LYS 271 HE2 0.02 0.03 -0.01 -0.04 2.99 2.99 1oneB1 LYS 271 HE3 0.02 -0.00 -0.00 -0.04 2.99 2.96 1oneB1 TRP 272 H 0.11 0.26 -0.19 -0.55 7.97 7.60 1oneB1 TRP 272 HA 0.05 0.03 0.50 -0.75 4.62 4.45 1oneB1 TRP 272 HB2 0.02 0.12 0.03 -0.04 3.23 3.36 1oneB1 TRP 272 HB3 0.05 -0.08 -0.23 -0.04 3.23 2.92 1oneB1 TRP 272 HD1 0.03 -0.08 -0.24 -0.04 7.22 6.89 1oneB1 TRP 272 HE1 0.03 -0.07 -0.53 -0.04 10.20 9.59 1oneB1 TRP 272 HE3 -0.04 0.09 -0.11 -0.04 7.59 7.49 1oneB1 TRP 272 HZ2 0.02 0.07 -0.14 -0.04 7.44 7.35 1oneB1 TRP 272 HZ3 -0.05 -0.03 -0.16 -0.04 7.13 6.85 1oneB1 TRP 272 HH2 -0.00 0.02 -0.07 -0.04 7.19 7.10 1oneB1 LEU 273 H 0.25 0.59 0.39 -0.55 8.37 9.06 1oneB1 LEU 273 HA 0.15 0.20 0.79 -0.75 4.35 4.74 1oneB1 LEU 273 HB2 0.17 -0.07 0.07 -0.04 1.64 1.76 1oneB1 LEU 273 HB3 0.09 -0.07 0.02 -0.04 1.64 1.64 1oneB1 LEU 273 HG 0.09 0.07 0.16 -0.04 1.64 1.92 1oneB1 LEU 273 HD13 -0.04 -0.02 -0.05 -0.04 0.93 0.78 1oneB1 LEU 273 HD23 0.06 0.02 -0.04 -0.04 0.89 0.89 1oneB1 THR 274 H 0.13 0.12 0.22 -0.55 8.28 8.20 1oneB1 THR 274 HA 0.24 0.27 0.71 -0.75 4.39 4.86 1oneB1 THR 274 HB 0.11 -0.00 0.21 -0.04 4.32 4.59 1oneB1 THR 274 HG23 0.09 0.06 0.06 -0.04 1.22 1.39 1oneB1 GLY 275 H 0.21 0.24 0.22 -0.55 8.43 8.56 1oneB1 GLY 275 HA2 0.14 0.05 0.39 -0.51 4.01 4.08 1oneB1 GLY 275 HA3 0.02 0.07 0.37 -0.51 4.01 3.96 1oneB1 PRO 276 HA 0.05 0.13 0.45 -0.51 4.44 4.56 1oneB1 PRO 276 HB2 0.02 0.05 0.00 -0.04 2.28 2.31 1oneB1 PRO 276 HB3 -0.01 0.11 0.07 -0.04 2.02 2.15 1oneB1 PRO 276 HG2 -0.02 0.08 0.06 -0.04 2.03 2.11 1oneB1 PRO 276 HG3 -0.11 0.10 0.04 -0.04 2.03 2.01 1oneB1 PRO 276 HD2 0.05 0.01 0.10 -0.04 3.68 3.80 1oneB1 PRO 276 HD3 -0.02 0.10 0.13 -0.04 3.65 3.82 1oneB1 GLN 277 H 0.05 0.07 -0.26 -0.55 8.47 7.79 1oneB1 GLN 277 HA 0.03 0.11 0.39 -0.75 4.36 4.14 1oneB1 GLN 277 HB2 0.05 0.00 0.13 -0.04 2.15 2.30 1oneB1 GLN 277 HB3 0.03 0.05 0.05 -0.04 2.02 2.11 1oneB1 GLN 277 HG2 0.04 0.08 0.06 -0.04 2.40 2.54 1oneB1 GLN 277 HG3 0.05 -0.05 0.09 -0.04 2.39 2.43 1oneB1 GLN 277 HE21 0.07 0.18 0.05 -0.04 6.97 7.22 1oneB1 GLN 277 HE22 0.05 0.02 0.04 -0.04 7.69 7.76 1oneB1 LEU 278 H 0.00 0.70 -0.14 -0.55 8.37 8.38 1oneB1 LEU 278 HA -0.28 -0.00 0.52 -0.75 4.35 3.84 1oneB1 LEU 278 HB2 -0.16 -0.01 0.04 -0.04 1.64 1.46 1oneB1 LEU 278 HB3 -0.10 0.11 0.14 -0.04 1.64 1.74 1oneB1 LEU 278 HG -1.22 0.01 -0.15 -0.04 1.64 0.23 1oneB1 LEU 278 HD13 -0.52 -0.03 0.06 -0.04 0.93 0.40 1oneB1 LEU 278 HD23 -0.76 -0.01 0.01 -0.04 0.89 0.09 1oneB1 ALA 279 H 0.01 0.57 -0.06 -0.55 8.40 8.37 1oneB1 ALA 279 HA -0.18 -0.02 0.40 -0.75 4.34 3.79 1oneB1 ALA 279 HB3 0.26 0.05 0.10 -0.04 1.41 1.78 1oneB1 ASP 280 H 0.04 0.46 -0.33 -0.55 8.40 8.02 1oneB1 ASP 280 HA 0.18 0.04 0.40 -0.75 4.63 4.49 1oneB1 ASP 280 HB2 0.02 0.21 0.22 -0.04 2.71 3.12 1oneB1 ASP 280 HB3 0.05 -0.05 0.00 -0.04 2.70 2.66 1oneB1 LEU 281 H -0.12 0.40 -0.16 -0.55 8.37 7.94 1oneB1 LEU 281 HA -0.00 0.01 0.48 -0.75 4.35 4.09 1oneB1 LEU 281 HB2 -0.16 0.05 0.20 -0.04 1.64 1.69 1oneB1 LEU 281 HB3 -0.39 0.10 0.16 -0.04 1.64 1.47 1oneB1 LEU 281 HG -0.04 -0.00 0.07 -0.04 1.64 1.62 1oneB1 LEU 281 HD13 -0.08 -0.03 -0.00 -0.04 0.93 0.78 1oneB1 LEU 281 HD23 0.05 -0.03 0.02 -0.04 0.89 0.90 1oneB1 TYR 282 H -0.35 0.52 -0.05 -0.55 8.29 7.86 1oneB1 TYR 282 HA -0.06 -0.06 0.38 -0.75 4.56 4.07 1oneB1 TYR 282 HB2 -0.32 0.13 0.12 -0.04 3.06 2.95 1oneB1 TYR 282 HB3 -0.11 -0.01 -0.01 -0.04 2.98 2.80 1oneB1 TYR 282 HD2 -0.69 -0.01 -0.06 -0.04 7.15 6.34 1oneB1 TYR 282 HE2 -0.93 -0.01 -0.05 -0.04 6.85 5.82 1oneB1 HIS 283 H 0.22 0.67 -0.12 -0.55 8.41 8.64 1oneB1 HIS 283 HA 0.18 0.07 0.41 -0.75 4.63 4.53 1oneB1 HIS 283 HB2 0.13 0.05 0.14 -0.04 3.26 3.54 1oneB1 HIS 283 HB3 0.09 -0.02 0.02 -0.04 3.20 3.24 1oneB1 HIS 283 HD2 0.03 0.06 0.01 -0.04 6.97 7.02 1oneB1 HIS 283 HE1 0.19 -0.04 -0.06 -0.04 7.75 7.79 1oneB1 SER 284 H 0.15 0.44 -0.30 -0.55 8.46 8.20 1oneB1 SER 284 HA 0.09 0.05 0.37 -0.75 4.49 4.25 1oneB1 SER 284 HB2 0.06 -0.07 0.07 -0.04 3.95 3.96 1oneB1 SER 284 HB3 0.07 0.04 0.13 -0.04 3.93 4.13 1oneB1 LEU 285 H 0.15 0.56 -0.09 -0.55 8.37 8.44 1oneB1 LEU 285 HA 0.24 -0.02 0.50 -0.75 4.35 4.32 1oneB1 LEU 285 HB2 0.17 0.12 0.12 -0.04 1.64 2.01 1oneB1 LEU 285 HB3 0.25 -0.08 0.00 -0.04 1.64 1.76 1oneB1 LEU 285 HG 0.15 0.32 0.07 -0.04 1.64 2.15 1oneB1 LEU 285 HD13 0.17 -0.04 -0.07 -0.04 0.93 0.95 1oneB1 LEU 285 HD23 0.22 -0.04 -0.07 -0.04 0.89 0.96 1oneB1 MET 286 H 0.14 0.62 -0.14 -0.55 8.47 8.55 1oneB1 MET 286 HA 0.11 -0.02 0.42 -0.75 4.52 4.28 1oneB1 MET 286 HB2 0.11 0.08 0.08 -0.04 2.15 2.39 1oneB1 MET 286 HB3 0.06 0.06 0.08 -0.04 2.03 2.18 1oneB1 MET 286 HG2 0.04 -0.05 -0.05 -0.04 2.63 2.52 1oneB1 MET 286 HG3 0.08 -0.07 0.02 -0.04 2.56 2.54 1oneB1 MET 286 HE3 -0.06 0.02 -0.04 -0.04 2.10 1.97 1oneB1 LYS 287 H 0.08 0.26 -0.51 -0.55 8.42 7.69 1oneB1 LYS 287 HA 0.03 0.09 0.57 -0.75 4.32 4.26 1oneB1 LYS 287 HB2 0.05 0.02 0.09 -0.04 1.87 1.99 1oneB1 LYS 287 HB3 0.03 0.09 0.16 -0.04 1.79 2.02 1oneB1 LYS 287 HG2 -0.02 -0.01 -0.21 -0.04 1.46 1.18 1oneB1 LYS 287 HG3 0.00 -0.01 0.04 -0.04 1.46 1.45 1oneB1 LYS 287 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.65 1oneB1 LYS 287 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.61 1oneB1 LYS 287 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 1oneB1 LYS 287 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 1oneB1 ARG 288 H -0.04 0.24 -0.10 -0.55 8.46 8.02 1oneB1 ARG 288 HA -0.19 0.07 0.56 -0.75 4.34 4.02 1oneB1 ARG 288 HB2 -0.19 0.02 0.12 -0.04 1.90 1.80 1oneB1 ARG 288 HB3 -0.48 -0.00 0.15 -0.04 1.80 1.42 1oneB1 ARG 288 HG2 -1.13 -0.00 -0.11 -0.04 1.67 0.39 1oneB1 ARG 288 HG3 -0.34 -0.01 0.05 -0.04 1.67 1.34 1oneB1 ARG 288 HD2 -0.16 -0.01 -0.01 -0.04 3.22 3.00 1oneB1 ARG 288 HD3 -0.52 -0.07 -0.04 -0.04 3.22 2.55 1oneB1 TYR 289 H 0.05 0.55 -0.01 -0.55 8.29 8.33 1oneB1 TYR 289 HA 0.03 0.23 0.98 -0.75 4.56 5.05 1oneB1 TYR 289 HB2 0.05 -0.00 -0.03 -0.04 3.06 3.04 1oneB1 TYR 289 HB3 0.05 -0.02 -0.01 -0.04 2.98 2.95 1oneB1 TYR 289 HD2 0.05 0.08 -0.01 -0.04 7.15 7.23 1oneB1 TYR 289 HE2 0.05 -0.05 -0.12 -0.04 6.85 6.69 1oneB1 PRO 290 HA 0.07 0.25 0.44 -0.51 4.44 4.68 1oneB1 PRO 290 HB2 0.05 -0.08 0.31 -0.04 2.28 2.52 1oneB1 PRO 290 HB3 0.06 0.07 0.12 -0.04 2.02 2.23 1oneB1 PRO 290 HG2 0.08 -0.04 0.08 -0.04 2.03 2.10 1oneB1 PRO 290 HG3 0.08 0.03 0.11 -0.04 2.03 2.21 1oneB1 PRO 290 HD2 0.24 0.03 0.14 -0.04 3.68 4.06 1oneB1 PRO 290 HD3 0.14 0.19 0.17 -0.04 3.65 4.11 1oneB1 ILE 291 H 0.11 0.70 -0.19 -0.55 8.25 8.32 1oneB1 ILE 291 HA 0.06 0.07 0.69 -0.75 4.18 4.25 1oneB1 ILE 291 HB 0.07 0.12 0.06 -0.04 1.89 2.10 1oneB1 ILE 291 HG12 0.06 -0.07 -0.22 -0.04 1.49 1.22 1oneB1 ILE 291 HG13 0.16 -0.03 -0.32 -0.04 1.21 0.98 1oneB1 ILE 291 HG23 0.01 -0.05 -0.20 -0.04 0.93 0.65 1oneB1 ILE 291 HD13 0.12 -0.01 -0.27 -0.04 0.88 0.67 1oneB1 VAL 292 H 0.07 0.66 0.41 -0.55 8.24 8.84 1oneB1 VAL 292 HA 0.09 0.32 1.07 -0.75 4.13 4.85 1oneB1 VAL 292 HB 0.36 -0.05 0.17 -0.04 2.12 2.56 1oneB1 VAL 292 HG13 0.12 0.03 -0.11 -0.04 0.97 0.97 1oneB1 VAL 292 HG23 0.05 -0.02 -0.06 -0.04 0.95 0.88 1oneB1 SER 293 H 0.06 0.27 0.15 -0.55 8.46 8.39 1oneB1 SER 293 HA 0.04 0.38 0.65 -0.75 4.49 4.80 1oneB1 SER 293 HB2 0.15 0.18 -0.30 -0.04 3.95 3.94 1oneB1 SER 293 HB3 0.11 -0.11 -0.09 -0.04 3.93 3.80 1oneB1 ILE 294 H -0.04 0.60 0.23 -0.55 8.25 8.50 1oneB1 ILE 294 HA -0.16 0.06 0.79 -0.75 4.18 4.12 1oneB1 ILE 294 HB -0.10 0.05 0.06 -0.04 1.89 1.85 1oneB1 ILE 294 HG12 -0.13 0.11 -0.14 -0.04 1.49 1.29 1oneB1 ILE 294 HG13 -0.06 0.09 -0.35 -0.04 1.21 0.85 1oneB1 ILE 294 HG23 -0.53 -0.03 -0.17 -0.04 0.93 0.16 1oneB1 ILE 294 HD13 -0.22 0.00 -0.09 -0.04 0.88 0.53 1oneB1 GLU 295 H -0.18 0.53 0.20 -0.55 8.60 8.60 1oneB1 GLU 295 HA -0.04 0.26 1.11 -0.75 4.29 4.86 1oneB1 GLU 295 HB2 -0.07 0.05 -0.05 -0.04 2.09 1.97 1oneB1 GLU 295 HB3 -0.09 0.02 0.26 -0.04 1.99 2.14 1oneB1 GLU 295 HG2 -0.02 -0.13 -0.17 -0.04 2.34 1.98 1oneB1 GLU 295 HG3 0.01 0.03 -0.18 -0.04 2.34 2.16 1oneB1 ASP 296 H 0.14 0.67 0.35 -0.55 8.40 9.01 1oneB1 ASP 296 HA 0.20 0.11 0.42 -0.75 4.63 4.60 1oneB1 ASP 296 HB2 -0.06 -0.07 -0.10 -0.04 2.71 2.44 1oneB1 ASP 296 HB3 -0.07 -0.09 0.20 -0.04 2.70 2.70 1oneB1 PRO 297 HA -0.86 0.04 0.33 -0.51 4.44 3.45 1oneB1 PRO 297 HB2 -1.60 0.07 -0.13 -0.04 2.28 0.58 1oneB1 PRO 297 HB3 -1.12 0.06 -0.03 -0.04 2.02 0.89 1oneB1 PRO 297 HG2 -1.18 0.05 -0.01 -0.04 2.03 0.85 1oneB1 PRO 297 HG3 -0.35 0.16 -0.05 -0.04 2.03 1.74 1oneB1 PRO 297 HD2 -1.01 0.04 0.11 -0.04 3.68 2.78 1oneB1 PRO 297 HD3 -0.41 0.11 -0.39 -0.04 3.65 2.92 1oneB1 PHE 298 H -1.49 0.12 -0.24 -0.55 8.34 6.18 1oneB1 PHE 298 HA -0.52 0.20 0.73 -0.75 4.62 4.27 1oneB1 PHE 298 HB2 -1.29 0.05 -0.09 -0.04 3.15 1.78 1oneB1 PHE 298 HB3 -0.29 -0.08 0.07 -0.04 3.06 2.72 1oneB1 PHE 298 HD2 -0.88 -0.03 -0.11 -0.04 7.28 6.22 1oneB1 PHE 298 HE2 -0.58 0.07 -0.03 -0.04 7.38 6.80 1oneB1 PHE 298 HZ -0.52 -0.00 -0.07 -0.04 7.32 6.69 1oneB1 ALA 299 H 0.07 0.16 0.03 -0.55 8.40 8.11 1oneB1 ALA 299 HA -0.07 -0.01 0.30 -0.75 4.34 3.81 1oneB1 ALA 299 HB3 -0.61 0.06 0.03 -0.04 1.41 0.85 1oneB1 GLU 300 H -0.07 0.15 0.11 -0.55 8.60 8.24 1oneB1 GLU 300 HA -0.14 0.01 0.18 -0.75 4.29 3.58 1oneB1 GLU 300 HB2 0.02 0.24 0.01 -0.04 2.09 2.32 1oneB1 GLU 300 HB3 -0.03 -0.15 -0.01 -0.04 1.99 1.76 1oneB1 GLU 300 HG2 -0.03 -0.10 0.06 -0.04 2.34 2.22 1oneB1 GLU 300 HG3 0.03 0.12 -0.12 -0.04 2.34 2.33 1oneB1 ASP 301 H -0.14 -0.04 -0.46 -0.55 8.40 7.21 1oneB1 ASP 301 HA -0.64 0.32 0.80 -0.75 4.63 4.35 1oneB1 ASP 301 HB2 0.07 -0.04 -0.02 -0.04 2.71 2.69 1oneB1 ASP 301 HB3 0.14 0.02 0.18 -0.04 2.70 3.00 1oneB1 ASP 302 H -0.14 0.37 -0.22 -0.55 8.40 7.86 1oneB1 ASP 302 HA 0.06 0.16 0.56 -0.75 4.63 4.66 1oneB1 ASP 302 HB2 -0.30 -0.07 0.06 -0.04 2.71 2.36 1oneB1 ASP 302 HB3 0.13 0.02 0.14 -0.04 2.70 2.95 1oneB1 TRP 303 H 0.11 0.54 -0.27 -0.55 7.97 7.80 1oneB1 TRP 303 HA 0.08 0.06 0.28 -0.75 4.62 4.28 1oneB1 TRP 303 HB2 0.04 -0.00 0.10 -0.04 3.23 3.32 1oneB1 TRP 303 HB3 0.02 0.09 -0.03 -0.04 3.23 3.27 1oneB1 TRP 303 HD1 0.01 0.09 0.09 -0.04 7.22 7.37 1oneB1 TRP 303 HE1 -0.06 0.01 0.06 -0.04 10.20 10.17 1oneB1 TRP 303 HE3 -0.13 -0.00 -0.08 -0.04 7.59 7.34 1oneB1 TRP 303 HZ2 -0.16 0.04 0.05 -0.04 7.44 7.32 1oneB1 TRP 303 HZ3 -0.21 -0.06 -0.11 -0.04 7.13 6.71 1oneB1 TRP 303 HH2 -0.19 0.09 -0.01 -0.04 7.19 7.04 1oneB1 GLU 304 H 0.27 0.12 -0.10 -0.55 8.60 8.35 1oneB1 GLU 304 HA 0.20 0.16 0.39 -0.75 4.29 4.28 1oneB1 GLU 304 HB2 0.10 -0.05 0.00 -0.04 2.09 2.11 1oneB1 GLU 304 HB3 0.09 0.07 0.02 -0.04 1.99 2.13 1oneB1 GLU 304 HG2 0.12 0.08 0.03 -0.04 2.34 2.53 1oneB1 GLU 304 HG3 0.17 -0.08 0.07 -0.04 2.34 2.46 1oneB1 ALA 305 H 0.09 0.15 -0.33 -0.55 8.40 7.77 1oneB1 ALA 305 HA -0.20 0.07 0.43 -0.75 4.34 3.89 1oneB1 ALA 305 HB3 -0.66 0.00 0.07 -0.04 1.41 0.78 1oneB1 TRP 306 H 0.38 0.31 -0.16 -0.55 7.97 7.95 1oneB1 TRP 306 HA 0.24 -0.03 0.42 -0.75 4.62 4.50 1oneB1 TRP 306 HB2 0.12 0.11 0.16 -0.04 3.23 3.58 1oneB1 TRP 306 HB3 0.12 0.20 0.03 -0.04 3.23 3.55 1oneB1 TRP 306 HD1 -0.10 0.35 -0.28 -0.04 7.22 7.15 1oneB1 TRP 306 HE1 -0.20 0.39 -0.45 -0.04 10.20 9.89 1oneB1 TRP 306 HE3 0.05 0.50 -0.05 -0.04 7.59 8.05 1oneB1 TRP 306 HZ2 -0.16 -0.00 -0.02 -0.04 7.44 7.21 1oneB1 TRP 306 HZ3 -0.08 0.05 -0.25 -0.04 7.13 6.81 1oneB1 TRP 306 HH2 -0.12 -0.19 0.18 -0.04 7.19 7.03 1oneB1 SER 307 H 0.39 0.61 0.02 -0.55 8.46 8.94 1oneB1 SER 307 HA 0.29 0.30 0.34 -0.75 4.49 4.65 1oneB1 SER 307 HB2 0.23 -0.12 0.14 -0.04 3.95 4.16 1oneB1 SER 307 HB3 0.19 -0.00 0.00 -0.04 3.93 4.08 1oneB1 HIS 308 H 0.26 0.46 -0.22 -0.55 8.41 8.35 1oneB1 HIS 308 HA 0.11 0.06 0.45 -0.75 4.63 4.49 1oneB1 HIS 308 HB2 0.06 -0.01 0.11 -0.04 3.26 3.38 1oneB1 HIS 308 HB3 0.01 0.02 0.16 -0.04 3.20 3.34 1oneB1 HIS 308 HD2 0.06 0.01 0.01 -0.04 6.97 7.01 1oneB1 HIS 308 HE1 0.08 -0.02 -0.06 -0.04 7.75 7.71 1oneB1 PHE 309 H 0.25 0.54 -0.04 -0.55 8.34 8.54 1oneB1 PHE 309 HA 0.02 -0.01 0.39 -0.75 4.62 4.26 1oneB1 PHE 309 HB2 0.12 -0.05 0.13 -0.04 3.15 3.31 1oneB1 PHE 309 HB3 0.19 0.10 0.15 -0.04 3.06 3.46 1oneB1 PHE 309 HD2 0.13 0.01 -0.03 -0.04 7.28 7.35 1oneB1 PHE 309 HE2 -0.52 0.00 -0.07 -0.04 7.38 6.76 1oneB1 PHE 309 HZ -0.25 0.02 -0.11 -0.04 7.32 6.94 1oneB1 PHE 310 H 0.37 0.78 -0.14 -0.55 8.34 8.80 1oneB1 PHE 310 HA -0.15 -0.12 0.35 -0.75 4.62 3.95 1oneB1 PHE 310 HB2 0.18 0.09 0.04 -0.04 3.15 3.42 1oneB1 PHE 310 HB3 0.09 0.25 0.09 -0.04 3.06 3.45 1oneB1 PHE 310 HD2 0.02 0.01 -0.09 -0.04 7.28 7.18 1oneB1 PHE 310 HE2 -0.05 -0.07 -0.07 -0.04 7.38 7.15 1oneB1 PHE 310 HZ -0.08 0.02 -0.15 -0.04 7.32 7.07 1oneB1 LYS 311 H 0.05 0.39 -0.43 -0.55 8.42 7.88 1oneB1 LYS 311 HA -0.04 0.02 0.33 -0.75 4.32 3.87 1oneB1 LYS 311 HB2 -0.12 0.16 0.13 -0.04 1.87 2.00 1oneB1 LYS 311 HB3 -0.06 -0.09 0.02 -0.04 1.79 1.62 1oneB1 LYS 311 HG2 0.05 -0.05 0.07 -0.04 1.46 1.49 1oneB1 LYS 311 HG3 0.08 0.26 0.15 -0.04 1.46 1.91 1oneB1 LYS 311 HD2 0.02 -0.02 0.07 -0.04 1.69 1.72 1oneB1 LYS 311 HD3 0.02 -0.06 0.02 -0.04 1.68 1.62 1oneB1 LYS 311 HE2 0.08 -0.00 -0.00 -0.04 2.99 3.02 1oneB1 LYS 311 HE3 0.12 0.03 -0.05 -0.04 2.99 3.05 1oneB1 THR 312 H -0.19 0.41 -0.31 -0.55 8.28 7.64 1oneB1 THR 312 HA -0.16 0.28 1.13 -0.75 4.39 4.89 1oneB1 THR 312 HB -0.12 -0.03 0.13 -0.04 4.32 4.26 1oneB1 THR 312 HG23 -0.11 -0.02 -0.20 -0.04 1.22 0.85 1oneB1 ALA 313 H -0.46 0.32 -0.08 -0.55 8.40 7.63 1oneB1 ALA 313 HA -0.54 -0.00 0.38 -0.75 4.34 3.42 1oneB1 ALA 313 HB3 -0.66 -0.01 0.02 -0.04 1.41 0.71 1oneB1 GLY 314 H -0.39 0.15 -0.07 -0.55 8.43 7.57 1oneB1 GLY 314 HA2 -0.19 -0.01 0.25 -0.51 4.01 3.55 1oneB1 GLY 314 HA3 -0.13 0.13 0.31 -0.51 4.01 3.80 1oneB1 ILE 315 H -0.20 0.13 -0.37 -0.55 8.25 7.26 1oneB1 ILE 315 HA -0.09 0.17 0.61 -0.75 4.18 4.12 1oneB1 ILE 315 HB -0.00 -0.04 -0.06 -0.04 1.89 1.75 1oneB1 ILE 315 HG12 -0.11 0.00 -0.29 -0.04 1.49 1.05 1oneB1 ILE 315 HG13 -0.05 0.05 -0.59 -0.04 1.21 0.58 1oneB1 ILE 315 HG23 -0.02 0.08 -0.15 -0.04 0.93 0.80 1oneB1 ILE 315 HD13 -0.01 -0.04 -0.33 -0.04 0.88 0.46 1oneB1 GLN 316 H -0.02 0.38 0.12 -0.55 8.47 8.39 1oneB1 GLN 316 HA -0.16 0.08 0.39 -0.75 4.36 3.91 1oneB1 GLN 316 HB2 -0.02 0.07 0.09 -0.04 2.15 2.25 1oneB1 GLN 316 HB3 0.12 0.07 0.21 -0.04 2.02 2.38 1oneB1 GLN 316 HG2 0.03 -0.17 -0.48 -0.04 2.40 1.75 1oneB1 GLN 316 HG3 0.08 0.06 -0.19 -0.04 2.39 2.30 1oneB1 GLN 316 HE21 0.02 0.02 -0.21 -0.04 6.97 6.75 1oneB1 GLN 316 HE22 -0.00 -0.12 -0.20 -0.04 7.69 7.32 1oneB1 ILE 317 H 0.01 0.18 0.13 -0.55 8.25 8.01 1oneB1 ILE 317 HA 0.03 0.26 0.96 -0.75 4.18 4.68 1oneB1 ILE 317 HB 0.27 -0.08 0.22 -0.04 1.89 2.25 1oneB1 ILE 317 HG12 0.04 0.23 -0.29 -0.04 1.49 1.43 1oneB1 ILE 317 HG13 0.19 0.05 -0.05 -0.04 1.21 1.36 1oneB1 ILE 317 HG23 0.28 -0.00 -0.02 -0.04 0.93 1.14 1oneB1 ILE 317 HD13 0.08 0.00 -0.10 -0.04 0.88 0.82 1oneB1 VAL 318 H 0.00 0.62 0.24 -0.55 8.24 8.55 1oneB1 VAL 318 HA -0.06 0.30 0.81 -0.75 4.13 4.42 1oneB1 VAL 318 HB -0.02 -0.16 -0.02 -0.04 2.12 1.88 1oneB1 VAL 318 HG13 -0.02 -0.02 -0.45 -0.04 0.97 0.45 1oneB1 VAL 318 HG23 -0.06 0.04 -0.29 -0.04 0.95 0.60 1oneB1 ALA 319 H -0.05 0.85 0.39 -0.55 8.40 9.04 1oneB1 ALA 319 HA 0.11 -0.02 0.83 -0.75 4.34 4.51 1oneB1 ALA 319 HB3 -0.13 0.03 0.07 -0.04 1.41 1.34 1oneB1 ASP 320 H 0.07 0.02 0.19 -0.55 8.40 8.14 1oneB1 ASP 320 HA 0.02 0.29 0.92 -0.75 4.63 5.10 1oneB1 ASP 320 HB2 0.02 0.12 -0.09 -0.04 2.71 2.72 1oneB1 ASP 320 HB3 0.03 -0.10 0.15 -0.04 2.70 2.74 1oneB1 ASP 321 H 0.01 0.16 0.19 -0.55 8.40 8.22 1oneB1 ASP 321 HA -0.01 0.12 0.48 -0.75 4.63 4.47 1oneB1 ASP 321 HB2 -0.01 -0.05 0.15 -0.04 2.71 2.77 1oneB1 ASP 321 HB3 -0.02 0.01 0.10 -0.04 2.70 2.74 1oneB1 LEU 322 H -0.10 -0.13 -0.26 -0.55 8.37 7.34 1oneB1 LEU 322 HA -0.37 0.24 0.51 -0.75 4.35 3.98 1oneB1 LEU 322 HB2 -0.85 -0.04 0.02 -0.04 1.64 0.73 1oneB1 LEU 322 HB3 -0.60 -0.13 -0.02 -0.04 1.64 0.85 1oneB1 LEU 322 HG -0.84 0.08 -0.20 -0.04 1.64 0.64 1oneB1 LEU 322 HD13 -2.03 0.08 -0.15 -0.04 0.93 -1.21 1oneB1 LEU 322 HD23 -1.62 0.01 -0.14 -0.04 0.89 -0.91 1oneB1 THR 323 H -0.09 0.01 -0.40 -0.55 8.28 7.24 1oneB1 THR 323 HA -0.01 0.30 0.86 -0.75 4.39 4.79 1oneB1 THR 323 HB 0.03 -0.05 -0.14 -0.04 4.32 4.12 1oneB1 THR 323 HG23 0.09 0.02 -0.31 -0.04 1.22 0.98 1oneB1 VAL 324 H -0.01 0.61 0.07 -0.55 8.24 8.36 1oneB1 VAL 324 HA 0.01 -0.03 0.28 -0.75 4.13 3.63 1oneB1 VAL 324 HB 0.03 0.04 0.02 -0.04 2.12 2.16 1oneB1 VAL 324 HG13 0.04 -0.01 -0.07 -0.04 0.97 0.89 1oneB1 VAL 324 HG23 0.05 0.04 -0.40 -0.04 0.95 0.59 1oneB1 THR 325 H 0.01 0.10 -0.22 -0.55 8.28 7.62 1oneB1 THR 325 HA -0.00 0.04 0.17 -0.75 4.39 3.85 1oneB1 THR 325 HB 0.00 0.07 -0.14 -0.04 4.32 4.21 1oneB1 THR 325 HG23 0.00 0.01 0.01 -0.04 1.22 1.20 1oneB1 ASN 326 H -0.01 0.43 -0.39 -0.55 8.53 8.02 1oneB1 ASN 326 HA -0.02 0.20 0.92 -0.75 4.76 5.11 1oneB1 ASN 326 HB2 -0.00 0.21 -0.04 -0.04 2.88 3.01 1oneB1 ASN 326 HB3 -0.01 0.08 0.15 -0.04 2.79 2.97 1oneB1 ASN 326 HD21 -0.02 -0.01 0.03 -0.04 7.03 6.99 1oneB1 ASN 326 HD22 -0.00 0.13 0.02 -0.04 7.74 7.85 1oneB1 PRO 327 HA -0.10 0.08 0.37 -0.51 4.44 4.28 1oneB1 PRO 327 HB2 -0.06 0.04 -0.04 -0.04 2.28 2.18 1oneB1 PRO 327 HB3 -0.08 0.11 -0.01 -0.04 2.02 2.00 1oneB1 PRO 327 HG2 -0.04 0.04 0.06 -0.04 2.03 2.05 1oneB1 PRO 327 HG3 -0.05 0.05 -0.05 -0.04 2.03 1.93 1oneB1 PRO 327 HD2 -0.03 0.11 0.25 -0.04 3.68 3.96 1oneB1 PRO 327 HD3 -0.04 0.30 0.05 -0.04 3.65 3.92 1oneB1 LYS 328 H -0.05 0.14 -0.27 -0.55 8.42 7.68 1oneB1 LYS 328 HA -0.08 0.13 0.46 -0.75 4.32 4.08 1oneB1 LYS 328 HB2 -0.05 -0.01 0.07 -0.04 1.87 1.84 1oneB1 LYS 328 HB3 -0.06 0.05 0.01 -0.04 1.79 1.75 1oneB1 LYS 328 HG2 -0.06 0.05 0.02 -0.04 1.46 1.43 1oneB1 LYS 328 HG3 -0.05 -0.04 0.02 -0.04 1.46 1.34 1oneB1 LYS 328 HD2 -0.04 0.01 0.01 -0.04 1.69 1.63 1oneB1 LYS 328 HD3 -0.04 0.03 0.00 -0.04 1.68 1.63 1oneB1 LYS 328 HE2 -0.03 0.01 0.01 -0.04 2.99 2.94 1oneB1 LYS 328 HE3 -0.03 -0.04 0.03 -0.04 2.99 2.91 1oneB1 ARG 329 H -0.04 0.21 -0.17 -0.55 8.46 7.91 1oneB1 ARG 329 HA -0.01 0.09 0.58 -0.75 4.34 4.25 1oneB1 ARG 329 HB2 0.01 0.19 0.18 -0.04 1.90 2.23 1oneB1 ARG 329 HB3 0.12 0.07 0.13 -0.04 1.80 2.07 1oneB1 ARG 329 HG2 -0.02 -0.03 -0.01 -0.04 1.67 1.58 1oneB1 ARG 329 HG3 -0.03 -0.07 0.03 -0.04 1.67 1.55 1oneB1 ARG 329 HD2 -0.18 -0.03 -0.02 -0.04 3.22 2.94 1oneB1 ARG 329 HD3 -0.03 0.04 -0.12 -0.04 3.22 3.06 1oneB1 ILE 330 H -0.07 0.49 -0.15 -0.55 8.25 7.98 1oneB1 ILE 330 HA -0.06 -0.02 0.46 -0.75 4.18 3.80 1oneB1 ILE 330 HB -0.17 0.08 0.07 -0.04 1.89 1.84 1oneB1 ILE 330 HG12 -0.08 -0.02 -0.09 -0.04 1.49 1.25 1oneB1 ILE 330 HG13 -0.03 -0.06 -0.10 -0.04 1.21 0.98 1oneB1 ILE 330 HG23 -0.56 0.02 -0.23 -0.04 0.93 0.12 1oneB1 ILE 330 HD13 -0.08 -0.02 -0.37 -0.04 0.88 0.37 1oneB1 ALA 331 H -0.13 0.45 -0.29 -0.55 8.40 7.88 1oneB1 ALA 331 HA -0.19 0.07 0.40 -0.75 4.34 3.87 1oneB1 ALA 331 HB3 -0.12 0.05 0.11 -0.04 1.41 1.41 1oneB1 THR 332 H -0.14 0.30 -0.30 -0.55 8.28 7.59 1oneB1 THR 332 HA -0.26 0.06 0.45 -0.75 4.39 3.88 1oneB1 THR 332 HB -0.38 0.11 0.15 -0.04 4.32 4.15 1oneB1 THR 332 HG23 -1.24 -0.02 -0.11 -0.04 1.22 -0.19 1oneB1 ALA 333 H 0.04 0.57 -0.08 -0.55 8.40 8.39 1oneB1 ALA 333 HA 0.32 -0.04 0.34 -0.75 4.34 4.20 1oneB1 ALA 333 HB3 0.38 0.00 -0.00 -0.04 1.41 1.75 1oneB1 ILE 334 H -0.07 0.56 -0.36 -0.55 8.25 7.83 1oneB1 ILE 334 HA 0.27 0.08 0.55 -0.75 4.18 4.32 1oneB1 ILE 334 HB -0.18 0.07 0.16 -0.04 1.89 1.91 1oneB1 ILE 334 HG12 -0.94 0.01 -0.00 -0.04 1.49 0.52 1oneB1 ILE 334 HG13 -0.75 0.09 0.01 -0.04 1.21 0.52 1oneB1 ILE 334 HG23 -0.07 0.01 -0.05 -0.04 0.93 0.78 1oneB1 ILE 334 HD13 -0.54 -0.03 -0.11 -0.04 0.88 0.16 1oneB1 GLU 335 H -0.08 0.51 -0.05 -0.55 8.60 8.43 1oneB1 GLU 335 HA -0.03 0.03 0.35 -0.75 4.29 3.89 1oneB1 GLU 335 HB2 -0.09 0.03 0.15 -0.04 2.09 2.14 1oneB1 GLU 335 HB3 -0.14 -0.00 0.21 -0.04 1.99 2.02 1oneB1 GLU 335 HG2 -0.05 0.01 0.07 -0.04 2.34 2.33 1oneB1 GLU 335 HG3 -0.08 -0.05 0.02 -0.04 2.34 2.18 1oneB1 LYS 336 H -0.05 0.63 -0.09 -0.55 8.42 8.35 1oneB1 LYS 336 HA 0.01 0.12 0.58 -0.75 4.32 4.28 1oneB1 LYS 336 HB2 0.10 -0.06 -0.04 -0.04 1.87 1.82 1oneB1 LYS 336 HB3 0.09 -0.07 0.07 -0.04 1.79 1.84 1oneB1 LYS 336 HG2 -0.14 0.01 -0.07 -0.04 1.46 1.21 1oneB1 LYS 336 HG3 -0.32 0.18 0.00 -0.04 1.46 1.28 1oneB1 LYS 336 HD2 -0.67 -0.07 -0.08 -0.04 1.69 0.83 1oneB1 LYS 336 HD3 -0.00 -0.05 -0.07 -0.04 1.68 1.51 1oneB1 LYS 336 HE2 -0.16 -0.00 -0.04 -0.04 2.99 2.75 1oneB1 LYS 336 HE3 -0.36 0.05 -0.04 -0.04 2.99 2.60 1oneB1 LYS 337 H 0.08 0.48 -0.63 -0.55 8.42 7.79 1oneB1 LYS 337 HA 0.03 0.10 0.36 -0.75 4.32 4.05 1oneB1 LYS 337 HB2 0.15 0.05 0.01 -0.04 1.87 2.04 1oneB1 LYS 337 HB3 0.19 -0.04 0.14 -0.04 1.79 2.04 1oneB1 LYS 337 HG2 0.11 0.11 0.05 -0.04 1.46 1.70 1oneB1 LYS 337 HG3 0.09 0.05 -0.19 -0.04 1.46 1.36 1oneB1 LYS 337 HD2 0.13 -0.04 -0.02 -0.04 1.69 1.71 1oneB1 LYS 337 HD3 0.16 -0.01 0.01 -0.04 1.68 1.79 1oneB1 LYS 337 HE2 0.08 -0.05 0.00 -0.04 2.99 2.98 1oneB1 LYS 337 HE3 0.08 0.05 0.01 -0.04 2.99 3.09 1oneB1 ALA 338 H 0.09 0.48 -0.06 -0.55 8.40 8.37 1oneB1 ALA 338 HA 0.21 0.17 0.39 -0.75 4.34 4.35 1oneB1 ALA 338 HB3 0.20 -0.06 -0.04 -0.04 1.41 1.47 1oneB1 ALA 339 H -0.35 0.34 -0.03 -0.55 8.40 7.82 1oneB1 ALA 339 HA -0.42 0.13 0.54 -0.75 4.34 3.83 1oneB1 ALA 339 HB3 -0.31 0.03 -0.11 -0.04 1.41 0.98 1oneB1 ASP 340 H -0.47 0.42 0.32 -0.55 8.40 8.12 1oneB1 ASP 340 HA -1.86 0.26 0.82 -0.75 4.63 3.10 1oneB1 ASP 340 HB2 0.01 0.13 0.18 -0.04 2.71 2.98 1oneB1 ASP 340 HB3 0.05 0.10 -0.11 -0.04 2.70 2.70 1oneB1 ALA 341 H -0.89 0.26 0.23 -0.55 8.40 7.46 1oneB1 ALA 341 HA 0.08 0.36 0.60 -0.75 4.34 4.63 1oneB1 ALA 341 HB3 0.04 0.01 -0.18 -0.04 1.41 1.23 1oneB1 LEU 342 H 0.17 0.66 0.25 -0.55 8.37 8.91 1oneB1 LEU 342 HA 0.19 0.09 0.98 -0.75 4.35 4.86 1oneB1 LEU 342 HB2 0.32 0.06 -0.02 -0.04 1.64 1.95 1oneB1 LEU 342 HB3 0.08 0.09 0.12 -0.04 1.64 1.89 1oneB1 LEU 342 HG 0.04 -0.05 -0.77 -0.04 1.64 0.83 1oneB1 LEU 342 HD13 0.08 -0.03 -0.05 -0.04 0.93 0.89 1oneB1 LEU 342 HD23 -0.05 0.02 -0.27 -0.04 0.89 0.55 1oneB1 LEU 343 H 0.05 0.69 0.30 -0.55 8.37 8.86 1oneB1 LEU 343 HA 0.01 0.26 0.74 -0.75 4.35 4.60 1oneB1 LEU 343 HB2 0.01 -0.08 -0.10 -0.04 1.64 1.43 1oneB1 LEU 343 HB3 0.02 -0.14 0.15 -0.04 1.64 1.63 1oneB1 LEU 343 HG 0.03 0.11 -0.19 -0.04 1.64 1.55 1oneB1 LEU 343 HD13 -0.01 0.02 -0.11 -0.04 0.93 0.79 1oneB1 LEU 343 HD23 0.04 -0.04 -0.12 -0.04 0.89 0.73 1oneB1 LEU 344 H 0.02 0.66 0.13 -0.55 8.37 8.64 1oneB1 LEU 344 HA 0.02 0.06 0.75 -0.75 4.35 4.43 1oneB1 LEU 344 HB2 0.00 0.10 -0.16 -0.04 1.64 1.54 1oneB1 LEU 344 HB3 0.04 -0.07 0.05 -0.04 1.64 1.62 1oneB1 LEU 344 HG 0.02 -0.03 -0.10 -0.04 1.64 1.48 1oneB1 LEU 344 HD13 0.00 0.06 -0.11 -0.04 0.93 0.83 1oneB1 LEU 344 HD23 0.06 -0.04 -0.36 -0.04 0.89 0.51 1oneB1 LYS 345 H 0.02 0.25 0.10 -0.55 8.42 8.24 1oneB1 LYS 345 HA 0.05 0.28 0.98 -0.75 4.32 4.88 1oneB1 LYS 345 HB2 0.02 -0.03 0.05 -0.04 1.87 1.87 1oneB1 LYS 345 HB3 0.02 -0.09 -0.08 -0.04 1.79 1.60 1oneB1 LYS 345 HG2 0.06 0.24 -0.21 -0.04 1.46 1.51 1oneB1 LYS 345 HG3 0.04 -0.02 -0.52 -0.04 1.46 0.92 1oneB1 LYS 345 HD2 0.02 -0.05 -0.12 -0.04 1.69 1.50 1oneB1 LYS 345 HD3 0.02 -0.06 -0.13 -0.04 1.68 1.46 1oneB1 LYS 345 HE2 0.03 0.12 -0.06 -0.04 2.99 3.04 1oneB1 LYS 345 HE3 0.05 0.04 -0.13 -0.04 2.99 2.91 1oneB1 VAL 346 H 0.05 0.27 0.08 -0.55 8.24 8.09 1oneB1 VAL 346 HA 0.01 0.11 0.35 -0.75 4.13 3.85 1oneB1 VAL 346 HB -0.05 0.00 -0.13 -0.04 2.12 1.90 1oneB1 VAL 346 HG13 0.09 0.03 -0.02 -0.04 0.97 1.02 1oneB1 VAL 346 HG23 -0.02 0.02 -0.02 -0.04 0.95 0.88 1oneB1 ASN 347 H -0.00 0.10 -0.31 -0.55 8.53 7.77 1oneB1 ASN 347 HA -0.03 0.16 0.66 -0.75 4.76 4.79 1oneB1 ASN 347 HB2 -0.04 0.07 0.03 -0.04 2.88 2.90 1oneB1 ASN 347 HB3 -0.03 -0.04 0.00 -0.04 2.79 2.68 1oneB1 ASN 347 HD21 -0.03 -0.14 -0.13 -0.04 7.03 6.70 1oneB1 ASN 347 HD22 -0.04 0.04 -0.06 -0.04 7.74 7.64 1oneB1 GLN 348 H 0.00 0.39 -0.37 -0.55 8.47 7.95 1oneB1 GLN 348 HA -0.00 0.11 0.59 -0.75 4.36 4.29 1oneB1 GLN 348 HB2 0.01 0.10 0.00 -0.04 2.15 2.22 1oneB1 GLN 348 HB3 0.01 0.17 -0.21 -0.04 2.02 1.95 1oneB1 GLN 348 HG2 0.00 0.00 0.02 -0.04 2.40 2.39 1oneB1 GLN 348 HG3 0.01 -0.06 -0.08 -0.04 2.39 2.21 1oneB1 GLN 348 HE21 0.01 -0.09 -0.18 -0.04 6.97 6.67 1oneB1 GLN 348 HE22 0.00 -0.05 -0.02 -0.04 7.69 7.58 1oneB1 ILE 349 H -0.01 0.08 -0.16 -0.55 8.25 7.61 1oneB1 ILE 349 HA -0.01 0.21 0.84 -0.75 4.18 4.47 1oneB1 ILE 349 HB -0.01 0.24 0.02 -0.04 1.89 2.11 1oneB1 ILE 349 HG12 -0.01 0.02 0.05 -0.04 1.49 1.50 1oneB1 ILE 349 HG13 -0.01 -0.13 -0.01 -0.04 1.21 1.01 1oneB1 ILE 349 HG23 -0.01 -0.08 0.02 -0.04 0.93 0.83 1oneB1 ILE 349 HD13 -0.01 0.02 0.11 -0.04 0.88 0.96 1oneB1 GLY 350 H -0.02 0.56 0.18 -0.55 8.43 8.60 1oneB1 GLY 350 HA2 -0.03 0.00 0.32 -0.51 4.01 3.80 1oneB1 GLY 350 HA3 -0.02 0.22 0.72 -0.51 4.01 4.42 1oneB1 THR 351 H -0.01 0.21 -0.03 -0.55 8.28 7.89 1oneB1 THR 351 HA -0.02 0.24 0.81 -0.75 4.39 4.67 1oneB1 THR 351 HB 0.01 -0.10 0.13 -0.04 4.32 4.33 1oneB1 THR 351 HG23 0.01 0.07 -0.11 -0.04 1.22 1.15 1oneB1 LEU 352 H -0.01 0.23 0.09 -0.55 8.37 8.13 1oneB1 LEU 352 HA 0.02 0.08 0.51 -0.75 4.35 4.21 1oneB1 LEU 352 HB2 -0.02 0.02 -0.01 -0.04 1.64 1.58 1oneB1 LEU 352 HB3 0.03 0.01 0.06 -0.04 1.64 1.70 1oneB1 LEU 352 HG 0.08 0.05 -0.20 -0.04 1.64 1.53 1oneB1 LEU 352 HD13 0.20 -0.01 -0.01 -0.04 0.93 1.07 1oneB1 LEU 352 HD23 0.19 0.02 -0.04 -0.04 0.89 1.03 1oneB1 SER 353 H 0.02 0.09 -0.12 -0.55 8.46 7.90 1oneB1 SER 353 HA 0.02 0.17 0.34 -0.75 4.49 4.27 1oneB1 SER 353 HB2 0.02 -0.07 0.06 -0.04 3.95 3.92 1oneB1 SER 353 HB3 0.01 0.10 -0.09 -0.04 3.93 3.91 1oneB1 GLU 354 H 0.00 0.04 -0.24 -0.55 8.60 7.86 1oneB1 GLU 354 HA -0.01 0.13 0.51 -0.75 4.29 4.17 1oneB1 GLU 354 HB2 -0.01 -0.03 0.04 -0.04 2.09 2.05 1oneB1 GLU 354 HB3 -0.01 0.09 0.07 -0.04 1.99 2.10 1oneB1 GLU 354 HG2 -0.01 0.06 0.01 -0.04 2.34 2.36 1oneB1 GLU 354 HG3 -0.00 -0.13 -0.01 -0.04 2.34 2.16 1oneB1 SER 355 H 0.01 0.27 -0.33 -0.55 8.46 7.87 1oneB1 SER 355 HA -0.00 0.08 0.41 -0.75 4.49 4.22 1oneB1 SER 355 HB2 0.05 0.10 0.05 -0.04 3.95 4.10 1oneB1 SER 355 HB3 0.03 -0.09 -0.06 -0.04 3.93 3.77 1oneB1 ILE 356 H 0.02 0.50 -0.16 -0.55 8.25 8.06 1oneB1 ILE 356 HA 0.03 0.06 0.49 -0.75 4.18 4.01 1oneB1 ILE 356 HB 0.02 0.01 0.12 -0.04 1.89 2.00 1oneB1 ILE 356 HG12 0.05 0.04 -0.03 -0.04 1.49 1.51 1oneB1 ILE 356 HG13 0.06 -0.03 -0.02 -0.04 1.21 1.18 1oneB1 ILE 356 HG23 0.02 0.04 -0.14 -0.04 0.93 0.81 1oneB1 ILE 356 HD13 0.02 -0.01 -0.17 -0.04 0.88 0.68 1oneB1 LYS 357 H -0.01 0.46 -0.19 -0.55 8.42 8.12 1oneB1 LYS 357 HA -0.02 0.09 0.40 -0.75 4.32 4.04 1oneB1 LYS 357 HB2 -0.02 0.04 0.12 -0.04 1.87 1.97 1oneB1 LYS 357 HB3 -0.02 0.04 0.19 -0.04 1.79 1.95 1oneB1 LYS 357 HG2 -0.03 -0.03 -0.00 -0.04 1.46 1.35 1oneB1 LYS 357 HG3 -0.05 -0.04 -0.15 -0.04 1.46 1.19 1oneB1 LYS 357 HD2 -0.04 -0.03 0.08 -0.04 1.69 1.66 1oneB1 LYS 357 HD3 -0.02 0.03 0.02 -0.04 1.68 1.67 1oneB1 LYS 357 HE2 -0.04 0.05 -0.02 -0.04 2.99 2.94 1oneB1 LYS 357 HE3 -0.03 -0.00 -0.02 -0.04 2.99 2.90 1oneB1 ALA 358 H -0.04 0.54 -0.20 -0.55 8.40 8.15 1oneB1 ALA 358 HA -0.09 -0.03 0.28 -0.75 4.34 3.74 1oneB1 ALA 358 HB3 -0.05 0.03 -0.06 -0.04 1.41 1.29 1oneB1 ALA 359 H -0.06 0.40 -0.35 -0.55 8.40 7.85 1oneB1 ALA 359 HA -0.27 -0.03 0.36 -0.75 4.34 3.64 1oneB1 ALA 359 HB3 -0.09 0.02 0.05 -0.04 1.41 1.35 1oneB1 GLN 360 H -0.03 0.59 -0.14 -0.55 8.47 8.35 1oneB1 GLN 360 HA 0.14 0.09 0.38 -0.75 4.36 4.22 1oneB1 GLN 360 HB2 -0.01 -0.03 0.17 -0.04 2.15 2.24 1oneB1 GLN 360 HB3 0.02 -0.02 -0.00 -0.04 2.02 1.98 1oneB1 GLN 360 HG2 0.08 0.10 0.03 -0.04 2.40 2.57 1oneB1 GLN 360 HG3 0.06 0.03 0.06 -0.04 2.39 2.50 1oneB1 GLN 360 HE21 0.01 -0.06 -0.06 -0.04 6.97 6.82 1oneB1 GLN 360 HE22 0.03 0.41 0.03 -0.04 7.69 8.12 1oneB1 ASP 361 H -0.09 0.77 -0.10 -0.55 8.40 8.43 1oneB1 ASP 361 HA -0.11 0.02 0.35 -0.75 4.63 4.14 1oneB1 ASP 361 HB2 -0.17 0.03 0.09 -0.04 2.71 2.63 1oneB1 ASP 361 HB3 -0.21 -0.05 -0.05 -0.04 2.70 2.36 1oneB1 SER 362 H -0.24 0.48 -0.32 -0.55 8.46 7.83 1oneB1 SER 362 HA -0.53 -0.02 0.34 -0.75 4.49 3.52 1oneB1 SER 362 HB2 -0.34 0.09 0.03 -0.04 3.95 3.69 1oneB1 SER 362 HB3 0.04 -0.06 -0.08 -0.04 3.93 3.80 1oneB1 PHE 363 H -0.27 0.57 -0.05 -0.55 8.34 8.03 1oneB1 PHE 363 HA 0.07 0.23 0.32 -0.75 4.62 4.48 1oneB1 PHE 363 HB2 -0.01 0.08 0.09 -0.04 3.15 3.27 1oneB1 PHE 363 HB3 0.01 -0.02 -0.03 -0.04 3.06 2.98 1oneB1 PHE 363 HD2 0.03 0.11 -0.02 -0.04 7.28 7.35 1oneB1 PHE 363 HE2 0.02 -0.06 0.02 -0.04 7.38 7.33 1oneB1 PHE 363 HZ 0.03 -0.10 -0.03 -0.04 7.32 7.17 1oneB1 ALA 364 H 0.03 0.47 -0.40 -0.55 8.40 7.96 1oneB1 ALA 364 HA 0.04 0.05 0.53 -0.75 4.34 4.21 1oneB1 ALA 364 HB3 -0.02 -0.01 0.09 -0.04 1.41 1.43 1oneB1 ALA 365 H -0.10 0.42 -0.27 -0.55 8.40 7.90 1oneB1 ALA 365 HA -0.03 0.08 0.61 -0.75 4.34 4.24 1oneB1 ALA 365 HB3 -0.36 -0.02 0.12 -0.04 1.41 1.11 1oneB1 GLY 366 H 0.13 0.47 -0.52 -0.55 8.43 7.96 1oneB1 GLY 366 HA2 0.18 0.02 0.31 -0.51 4.01 4.01 1oneB1 GLY 366 HA3 0.24 0.04 0.58 -0.51 4.01 4.36 1oneB1 TRP 367 H 0.36 0.28 -0.29 -0.55 7.97 7.77 1oneB1 TRP 367 HA 0.14 0.17 0.57 -0.75 4.62 4.74 1oneB1 TRP 367 HB2 -0.03 -0.01 -0.13 -0.04 3.23 3.01 1oneB1 TRP 367 HB3 -0.01 -0.05 -0.18 -0.04 3.23 2.95 1oneB1 TRP 367 HD1 0.07 0.15 -0.25 -0.04 7.22 7.15 1oneB1 TRP 367 HE1 -0.04 0.06 0.03 -0.04 10.20 10.21 1oneB1 TRP 367 HE3 -0.06 -0.01 -0.31 -0.04 7.59 7.17 1oneB1 TRP 367 HZ2 -0.09 0.04 -0.40 -0.04 7.44 6.96 1oneB1 TRP 367 HZ3 -0.07 -0.13 -0.20 -0.04 7.13 6.69 1oneB1 TRP 367 HH2 -0.08 -0.12 -0.16 -0.04 7.19 6.78 1oneB1 GLY 368 H 0.09 0.39 0.42 -0.55 8.43 8.79 1oneB1 GLY 368 HA2 0.08 0.27 0.86 -0.51 4.01 4.71 1oneB1 GLY 368 HA3 -0.23 0.04 0.46 -0.51 4.01 3.77 1oneB1 VAL 369 H 0.16 0.39 0.15 -0.55 8.24 8.39 1oneB1 VAL 369 HA -0.00 0.05 0.91 -0.75 4.13 4.33 1oneB1 VAL 369 HB -0.01 0.05 0.12 -0.04 2.12 2.24 1oneB1 VAL 369 HG13 -0.06 -0.04 -0.21 -0.04 0.97 0.62 1oneB1 VAL 369 HG23 -0.85 0.02 -0.19 -0.04 0.95 -0.11 1oneB1 MET 370 H 0.01 0.51 0.13 -0.55 8.47 8.58 1oneB1 MET 370 HA 0.02 0.41 0.92 -0.75 4.52 5.12 1oneB1 MET 370 HB2 -0.11 0.03 -0.17 -0.04 2.15 1.86 1oneB1 MET 370 HB3 -0.07 -0.12 -0.01 -0.04 2.03 1.79 1oneB1 MET 370 HG2 -0.06 0.09 -0.33 -0.04 2.63 2.29 1oneB1 MET 370 HG3 -0.14 0.02 -0.47 -0.04 2.56 1.92 1oneB1 MET 370 HE3 -1.11 0.01 -0.24 -0.04 2.10 0.72 1oneB1 VAL 371 H 0.05 0.42 0.23 -0.55 8.24 8.39 1oneB1 VAL 371 HA 0.05 0.03 0.61 -0.75 4.13 4.06 1oneB1 VAL 371 HB 0.05 0.02 0.19 -0.04 2.12 2.34 1oneB1 VAL 371 HG13 0.07 -0.01 -0.06 -0.04 0.97 0.93 1oneB1 VAL 371 HG23 0.07 0.02 -0.03 -0.04 0.95 0.97 1oneB1 SER 372 H 0.07 0.59 0.38 -0.55 8.46 8.96 1oneB1 SER 372 HA 0.06 0.33 1.13 -0.75 4.49 5.26 1oneB1 SER 372 HB2 0.07 -0.01 -0.18 -0.04 3.95 3.79 1oneB1 SER 372 HB3 0.09 -0.08 -0.10 -0.04 3.93 3.79 1oneB1 HIS 373 H 0.26 0.37 0.23 -0.55 8.41 8.73 1oneB1 HIS 373 HA 0.04 0.01 0.58 -0.75 4.63 4.50 1oneB1 HIS 373 HB2 0.02 0.05 0.14 -0.04 3.26 3.43 1oneB1 HIS 373 HB3 0.04 0.02 0.17 -0.04 3.20 3.38 1oneB1 HIS 373 HD2 0.04 -0.12 -0.08 -0.04 6.97 6.77 1oneB1 HIS 373 HE1 0.03 0.01 -0.18 -0.04 7.75 7.56 1oneB1 ARG 374 H 0.02 0.17 0.08 -0.55 8.46 8.17 1oneB1 ARG 374 HA -0.10 0.17 0.67 -0.75 4.34 4.33 1oneB1 ARG 374 HB2 -0.05 0.13 -0.17 -0.04 1.90 1.77 1oneB1 ARG 374 HB3 -0.06 -0.04 -0.38 -0.04 1.80 1.27 1oneB1 ARG 374 HG2 -0.00 -0.02 -0.21 -0.04 1.67 1.40 1oneB1 ARG 374 HG3 -0.02 0.01 -0.34 -0.04 1.67 1.28 1oneB1 ARG 374 HD2 0.01 0.26 -0.30 -0.04 3.22 3.14 1oneB1 ARG 374 HD3 0.01 -0.07 -0.21 -0.04 3.22 2.90 1oneB1 SER 375 H -0.16 0.04 0.05 -0.55 8.46 7.84 1oneB1 SER 375 HA -0.40 0.14 0.29 -0.75 4.49 3.78 1oneB1 SER 375 HB2 -0.66 0.09 0.03 -0.04 3.95 3.37 1oneB1 SER 375 HB3 -0.73 -0.03 0.02 -0.04 3.93 3.15 1oneB1 GLY 376 H -0.11 0.15 -0.34 -0.55 8.43 7.59 1oneB1 GLY 376 HA2 -0.05 0.11 0.81 -0.51 4.01 4.36 1oneB1 GLY 376 HA3 -0.05 0.12 0.38 -0.51 4.01 3.95 1oneB1 GLU 377 H -0.02 0.24 0.04 -0.55 8.60 8.31 1oneB1 GLU 377 HA 0.00 0.11 0.94 -0.75 4.29 4.59 1oneB1 GLU 377 HB2 0.03 0.07 0.03 -0.04 2.09 2.17 1oneB1 GLU 377 HB3 0.05 0.17 0.19 -0.04 1.99 2.36 1oneB1 GLU 377 HG2 0.01 0.21 -0.04 -0.04 2.34 2.47 1oneB1 GLU 377 HG3 0.16 0.11 0.06 -0.04 2.34 2.62 1oneB1 THR 378 H 0.03 0.22 0.19 -0.55 8.28 8.18 1oneB1 THR 378 HA 0.03 0.21 0.71 -0.75 4.39 4.59 1oneB1 THR 378 HB 0.02 -0.03 0.14 -0.04 4.32 4.41 1oneB1 THR 378 HG23 -0.01 0.02 -0.32 -0.04 1.22 0.87 1oneB1 GLU 379 H 0.03 0.19 0.10 -0.55 8.60 8.38 1oneB1 GLU 379 HA 0.04 0.18 0.49 -0.75 4.29 4.25 1oneB1 GLU 379 HB2 0.03 0.04 0.09 -0.04 2.09 2.22 1oneB1 GLU 379 HB3 0.03 0.01 0.03 -0.04 1.99 2.03 1oneB1 GLU 379 HG2 0.03 -0.04 -0.11 -0.04 2.34 2.18 1oneB1 GLU 379 HG3 0.03 0.05 -0.04 -0.04 2.34 2.35 1oneB1 ASP 380 H 0.04 -0.08 -0.43 -0.55 8.40 7.38 1oneB1 ASP 380 HA 0.06 0.09 0.45 -0.75 4.63 4.48 1oneB1 ASP 380 HB2 0.04 -0.01 0.09 -0.04 2.71 2.79 1oneB1 ASP 380 HB3 0.05 0.02 0.04 -0.04 2.70 2.77 1oneB1 THR 381 H 0.10 0.15 0.16 -0.55 8.28 8.14 1oneB1 THR 381 HA 0.07 0.30 1.01 -0.75 4.39 5.02 1oneB1 THR 381 HB 0.03 -0.05 0.17 -0.04 4.32 4.42 1oneB1 THR 381 HG23 0.04 0.06 -0.24 -0.04 1.22 1.04 1oneB1 PHE 382 H 0.23 0.13 -0.03 -0.55 8.34 8.11 1oneB1 PHE 382 HA 0.04 0.09 0.38 -0.75 4.62 4.38 1oneB1 PHE 382 HB2 0.03 0.03 0.13 -0.04 3.15 3.30 1oneB1 PHE 382 HB3 0.03 -0.01 0.05 -0.04 3.06 3.09 1oneB1 PHE 382 HD2 0.04 0.01 -0.14 -0.04 7.28 7.14 1oneB1 PHE 382 HE2 0.04 0.06 -0.06 -0.04 7.38 7.37 1oneB1 PHE 382 HZ 0.04 0.06 -0.06 -0.04 7.32 7.32 1oneB1 ILE 383 H 0.19 0.14 -0.26 -0.55 8.25 7.78 1oneB1 ILE 383 HA 0.11 0.05 0.32 -0.75 4.18 3.90 1oneB1 ILE 383 HB 0.08 0.04 -0.06 -0.04 1.89 1.92 1oneB1 ILE 383 HG12 0.10 -0.05 -0.06 -0.04 1.49 1.45 1oneB1 ILE 383 HG13 0.05 0.06 -0.23 -0.04 1.21 1.05 1oneB1 ILE 383 HG23 0.18 0.03 -0.03 -0.04 0.93 1.06 1oneB1 ILE 383 HD13 0.08 0.03 -0.16 -0.04 0.88 0.79 1oneB1 ALA 384 H 0.01 0.39 -0.35 -0.55 8.40 7.90 1oneB1 ALA 384 HA -0.04 0.08 0.44 -0.75 4.34 4.06 1oneB1 ALA 384 HB3 -0.05 0.02 0.07 -0.04 1.41 1.41 1oneB1 ASP 385 H -0.10 0.27 -0.05 -0.55 8.40 7.97 1oneB1 ASP 385 HA -0.02 0.09 0.42 -0.75 4.63 4.37 1oneB1 ASP 385 HB2 -0.26 0.11 0.10 -0.04 2.71 2.62 1oneB1 ASP 385 HB3 -0.08 -0.06 -0.10 -0.04 2.70 2.41 1oneB1 LEU 386 H -0.24 0.42 -0.25 -0.55 8.37 7.75 1oneB1 LEU 386 HA -0.12 0.06 0.38 -0.75 4.35 3.91 1oneB1 LEU 386 HB2 -0.28 -0.02 -0.03 -0.04 1.64 1.26 1oneB1 LEU 386 HB3 0.00 0.01 0.07 -0.04 1.64 1.68 1oneB1 LEU 386 HG 0.07 0.05 -0.26 -0.04 1.64 1.46 1oneB1 LEU 386 HD13 0.11 0.01 -0.05 -0.04 0.93 0.96 1oneB1 LEU 386 HD23 0.22 -0.02 -0.09 -0.04 0.89 0.96 1oneB1 VAL 387 H -0.02 0.58 -0.07 -0.55 8.24 8.19 1oneB1 VAL 387 HA 0.06 0.02 0.44 -0.75 4.13 3.89 1oneB1 VAL 387 HB 0.03 -0.03 0.10 -0.04 2.12 2.18 1oneB1 VAL 387 HG13 -0.02 0.04 -0.03 -0.04 0.97 0.93 1oneB1 VAL 387 HG23 0.07 -0.01 -0.08 -0.04 0.95 0.88 1oneB1 VAL 388 H -0.03 0.30 -0.34 -0.55 8.24 7.61 1oneB1 VAL 388 HA 0.01 0.21 0.65 -0.75 4.13 4.25 1oneB1 VAL 388 HB -0.12 -0.01 0.14 -0.04 2.12 2.09 1oneB1 VAL 388 HG13 -0.25 0.02 -0.14 -0.04 0.97 0.55 1oneB1 VAL 388 HG23 -0.18 0.01 0.02 -0.04 0.95 0.76 1oneB1 GLY 389 H 0.06 0.45 -0.05 -0.55 8.43 8.34 1oneB1 GLY 389 HA2 0.22 0.12 0.37 -0.51 4.01 4.21 1oneB1 GLY 389 HA3 0.09 -0.10 0.27 -0.51 4.01 3.76 1oneB1 LEU 390 H 0.08 0.50 -0.19 -0.55 8.37 8.21 1oneB1 LEU 390 HA 0.10 0.12 0.46 -0.75 4.35 4.29 1oneB1 LEU 390 HB2 0.14 -0.05 0.03 -0.04 1.64 1.72 1oneB1 LEU 390 HB3 0.26 -0.00 0.06 -0.04 1.64 1.91 1oneB1 LEU 390 HG 0.08 0.02 -0.02 -0.04 1.64 1.68 1oneB1 LEU 390 HD13 0.09 -0.05 -0.09 -0.04 0.93 0.83 1oneB1 LEU 390 HD23 0.11 0.01 -0.05 -0.04 0.89 0.92 1oneB1 ARG 391 H 0.08 0.26 -0.67 -0.55 8.46 7.58 1oneB1 ARG 391 HA 0.04 0.04 0.34 -0.75 4.34 4.00 1oneB1 ARG 391 HB2 -0.02 0.08 -0.24 -0.04 1.90 1.68 1oneB1 ARG 391 HB3 -0.11 0.11 0.06 -0.04 1.80 1.82 1oneB1 ARG 391 HG2 -0.05 -0.01 0.07 -0.04 1.67 1.64 1oneB1 ARG 391 HG3 -0.01 -0.17 0.13 -0.04 1.67 1.58 1oneB1 ARG 391 HD2 -0.10 -0.01 0.09 -0.04 3.22 3.16 1oneB1 ARG 391 HD3 -0.12 0.11 0.12 -0.04 3.22 3.29 1oneB1 THR 392 H 0.12 0.17 -0.17 -0.55 8.28 7.85 1oneB1 THR 392 HA 0.18 0.16 0.43 -0.75 4.39 4.41 1oneB1 THR 392 HB 0.32 0.05 0.23 -0.04 4.32 4.88 1oneB1 THR 392 HG23 0.23 0.02 -0.04 -0.04 1.22 1.40 1oneB1 GLY 393 H 0.08 0.12 -0.23 -0.55 8.43 7.85 1oneB1 GLY 393 HA2 0.06 0.03 0.07 -0.51 4.01 3.66 1oneB1 GLY 393 HA3 0.08 0.23 0.57 -0.51 4.01 4.37 1oneB1 GLN 394 H 0.13 0.18 -0.17 -0.55 8.47 8.05 1oneB1 GLN 394 HA 0.21 0.18 0.65 -0.75 4.36 4.64 1oneB1 GLN 394 HB2 0.03 -0.07 -0.09 -0.04 2.15 1.98 1oneB1 GLN 394 HB3 0.33 0.11 -0.13 -0.04 2.02 2.29 1oneB1 GLN 394 HG2 0.18 0.23 -0.28 -0.04 2.40 2.48 1oneB1 GLN 394 HG3 0.07 -0.07 -0.07 -0.04 2.39 2.29 1oneB1 GLN 394 HE21 0.17 -0.06 -0.17 -0.04 6.97 6.86 1oneB1 GLN 394 HE22 0.12 0.10 -0.12 -0.04 7.69 7.75 1oneB1 ILE 395 H 0.20 0.63 0.26 -0.55 8.25 8.79 1oneB1 ILE 395 HA 0.04 0.22 0.80 -0.75 4.18 4.48 1oneB1 ILE 395 HB 0.06 -0.01 -0.13 -0.04 1.89 1.77 1oneB1 ILE 395 HG12 -0.00 -0.10 -0.55 -0.04 1.49 0.80 1oneB1 ILE 395 HG13 0.02 0.17 -0.15 -0.04 1.21 1.21 1oneB1 ILE 395 HG23 0.12 -0.02 -0.22 -0.04 0.93 0.78 1oneB1 ILE 395 HD13 0.02 -0.01 -0.25 -0.04 0.88 0.59 1oneB1 LYS 396 H -0.01 0.69 0.27 -0.55 8.42 8.81 1oneB1 LYS 396 HA 0.02 0.30 1.07 -0.75 4.32 4.96 1oneB1 LYS 396 HB2 0.01 -0.03 0.07 -0.04 1.87 1.88 1oneB1 LYS 396 HB3 0.03 0.03 -0.02 -0.04 1.79 1.79 1oneB1 LYS 396 HG2 0.01 0.09 -0.00 -0.04 1.46 1.51 1oneB1 LYS 396 HG3 0.08 -0.10 0.02 -0.04 1.46 1.41 1oneB1 LYS 396 HD2 0.10 0.01 -0.14 -0.04 1.69 1.61 1oneB1 LYS 396 HD3 0.00 0.01 -0.15 -0.04 1.68 1.50 1oneB1 LYS 396 HE2 0.12 0.01 -0.11 -0.04 2.99 2.97 1oneB1 LYS 396 HE3 0.25 -0.00 -0.14 -0.04 2.99 3.06 1oneB1 THR 397 H -0.19 0.31 0.09 -0.55 8.28 7.94 1oneB1 THR 397 HA -1.31 0.02 0.62 -0.75 4.39 2.97 1oneB1 THR 397 HB -0.12 0.01 -0.26 -0.04 4.32 3.91 1oneB1 THR 397 HG23 -0.02 0.02 -0.17 -0.04 1.22 1.00 1oneB1 GLY 398 H -0.27 -0.00 0.12 -0.55 8.43 7.73 1oneB1 GLY 398 HA2 0.17 -0.05 0.36 -0.51 4.01 3.98 1oneB1 GLY 398 HA3 0.08 0.28 0.73 -0.51 4.01 4.59 1oneB1 ALA 399 H 0.03 0.58 0.23 -0.55 8.40 8.69 1oneB1 ALA 399 HA -0.09 -0.05 0.17 -0.75 4.34 3.62 1oneB1 ALA 399 HB3 -0.16 0.10 -0.20 -0.04 1.41 1.10 1oneB1 PRO 400 HA -0.13 0.08 0.47 -0.51 4.44 4.35 1oneB1 PRO 400 HB2 -0.17 0.01 0.17 -0.04 2.28 2.25 1oneB1 PRO 400 HB3 -0.14 0.01 0.01 -0.04 2.02 1.86 1oneB1 PRO 400 HG2 -0.55 0.06 0.02 -0.04 2.03 1.52 1oneB1 PRO 400 HG3 -0.20 0.04 -0.16 -0.04 2.03 1.67 1oneB1 PRO 400 HD2 -0.86 0.14 0.00 -0.04 3.68 2.92 1oneB1 PRO 400 HD3 -0.22 0.06 0.03 -0.04 3.65 3.47 1oneB1 ALA 401 H -0.17 0.58 -0.75 -0.55 8.40 7.51 1oneB1 ALA 401 HA -0.07 0.02 0.46 -0.75 4.34 3.99 1oneB1 ALA 401 HB3 -0.13 0.06 -0.03 -0.04 1.41 1.27 1oneB1 ARG 402 H 0.01 0.11 -0.00 -0.55 8.46 8.03 1oneB1 ARG 402 HA 0.02 0.02 0.40 -0.75 4.34 4.02 1oneB1 ARG 402 HB2 0.01 0.22 0.37 -0.04 1.90 2.46 1oneB1 ARG 402 HB3 0.02 -0.08 0.10 -0.04 1.80 1.80 1oneB1 ARG 402 HG2 0.03 -0.01 -0.02 -0.04 1.67 1.63 1oneB1 ARG 402 HG3 0.03 -0.03 -0.39 -0.04 1.67 1.23 1oneB1 ARG 402 HD2 0.03 0.10 -0.09 -0.04 3.22 3.22 1oneB1 ARG 402 HD3 0.02 -0.04 -0.24 -0.04 3.22 2.92 1oneB1 SER 403 H 0.02 0.23 0.13 -0.55 8.46 8.29 1oneB1 SER 403 HA 0.02 0.01 0.41 -0.75 4.49 4.18 1oneB1 SER 403 HB2 0.02 0.06 0.06 -0.04 3.95 4.05 1oneB1 SER 403 HB3 0.02 0.03 0.05 -0.04 3.93 4.00 1oneB1 GLU 404 H 0.03 0.13 -0.32 -0.55 8.60 7.89 1oneB1 GLU 404 HA 0.04 0.15 0.36 -0.75 4.29 4.08 1oneB1 GLU 404 HB2 0.04 -0.04 -0.08 -0.04 2.09 1.97 1oneB1 GLU 404 HB3 0.03 -0.03 -0.12 -0.04 1.99 1.82 1oneB1 GLU 404 HG2 0.05 0.13 -0.21 -0.04 2.34 2.26 1oneB1 GLU 404 HG3 0.02 -0.13 -0.02 -0.04 2.34 2.17 1oneB1 ARG 405 H 0.03 0.37 -0.47 -0.55 8.46 7.84 1oneB1 ARG 405 HA 0.05 0.21 0.82 -0.75 4.34 4.67 1oneB1 ARG 405 HB2 -0.01 0.02 0.07 -0.04 1.90 1.94 1oneB1 ARG 405 HB3 0.01 0.08 0.15 -0.04 1.80 1.99 1oneB1 ARG 405 HG2 0.03 -0.08 0.09 -0.04 1.67 1.67 1oneB1 ARG 405 HG3 0.03 0.15 0.17 -0.04 1.67 1.98 1oneB1 ARG 405 HD2 0.20 -0.14 -0.03 -0.04 3.22 3.21 1oneB1 ARG 405 HD3 0.15 -0.01 -0.17 -0.04 3.22 3.14 1oneB1 LEU 406 H 0.01 0.34 0.04 -0.55 8.37 8.21 1oneB1 LEU 406 HA 0.01 0.06 0.29 -0.75 4.35 3.95 1oneB1 LEU 406 HB2 0.01 -0.04 -0.03 -0.04 1.64 1.54 1oneB1 LEU 406 HB3 0.02 -0.01 -0.06 -0.04 1.64 1.54 1oneB1 LEU 406 HG 0.00 0.04 -0.14 -0.04 1.64 1.50 1oneB1 LEU 406 HD13 -0.03 0.03 -0.13 -0.04 0.93 0.76 1oneB1 LEU 406 HD23 -0.02 0.05 -0.48 -0.04 0.89 0.40 1oneB1 ALA 407 H 0.03 0.60 -0.34 -0.55 8.40 8.14 1oneB1 ALA 407 HA 0.03 0.01 0.37 -0.75 4.34 4.00 1oneB1 ALA 407 HB3 0.03 0.03 0.00 -0.04 1.41 1.44 1oneB1 LYS 408 H 0.03 0.39 -0.35 -0.55 8.42 7.94 1oneB1 LYS 408 HA 0.02 0.00 0.59 -0.75 4.32 4.17 1oneB1 LYS 408 HB2 0.02 0.26 0.11 -0.04 1.87 2.22 1oneB1 LYS 408 HB3 0.02 -0.07 -0.12 -0.04 1.79 1.58 1oneB1 LYS 408 HG2 0.05 -0.08 -0.01 -0.04 1.46 1.37 1oneB1 LYS 408 HG3 0.04 -0.17 0.05 -0.04 1.46 1.34 1oneB1 LYS 408 HD2 0.05 -0.06 -0.02 -0.04 1.69 1.61 1oneB1 LYS 408 HD3 0.05 0.25 0.16 -0.04 1.68 2.09 1oneB1 LYS 408 HE2 0.09 -0.13 0.11 -0.04 2.99 3.02 1oneB1 LYS 408 HE3 0.08 -0.22 0.08 -0.04 2.99 2.89 1oneB1 LEU 409 H 0.04 0.44 -0.09 -0.55 8.37 8.21 1oneB1 LEU 409 HA 0.18 0.01 0.39 -0.75 4.35 4.18 1oneB1 LEU 409 HB2 0.05 0.03 0.06 -0.04 1.64 1.75 1oneB1 LEU 409 HB3 0.13 -0.02 -0.02 -0.04 1.64 1.69 1oneB1 LEU 409 HG 0.05 0.08 -0.07 -0.04 1.64 1.65 1oneB1 LEU 409 HD13 -0.01 0.01 -0.26 -0.04 0.93 0.63 1oneB1 LEU 409 HD23 0.16 -0.02 -0.12 -0.04 0.89 0.87 1oneB1 ASN 410 H 0.04 0.87 -0.22 -0.55 8.53 8.68 1oneB1 ASN 410 HA 0.06 0.02 0.45 -0.75 4.76 4.54 1oneB1 ASN 410 HB2 0.03 0.11 0.12 -0.04 2.88 3.09 1oneB1 ASN 410 HB3 0.02 -0.04 -0.02 -0.04 2.79 2.71 1oneB1 ASN 410 HD21 0.02 -0.05 -0.10 -0.04 7.03 6.86 1oneB1 ASN 410 HD22 0.02 -0.02 -0.13 -0.04 7.74 7.58 1oneB1 GLN 411 H 0.01 0.49 -0.19 -0.55 8.47 8.23 1oneB1 GLN 411 HA -0.01 0.01 0.46 -0.75 4.36 4.06 1oneB1 GLN 411 HB2 0.01 0.08 0.19 -0.04 2.15 2.38 1oneB1 GLN 411 HB3 -0.02 0.13 0.23 -0.04 2.02 2.32 1oneB1 GLN 411 HG2 -0.01 -0.04 0.04 -0.04 2.40 2.35 1oneB1 GLN 411 HG3 -0.04 -0.03 -0.17 -0.04 2.39 2.11 1oneB1 GLN 411 HE21 0.04 0.03 0.02 -0.04 6.97 7.01 1oneB1 GLN 411 HE22 0.03 -0.08 0.00 -0.04 7.69 7.60 1oneB1 LEU 412 H -0.09 0.46 -0.33 -0.55 8.37 7.86 1oneB1 LEU 412 HA -0.30 0.01 0.42 -0.75 4.35 3.72 1oneB1 LEU 412 HB2 -0.59 0.13 0.09 -0.04 1.64 1.23 1oneB1 LEU 412 HB3 -1.36 -0.03 -0.01 -0.04 1.64 0.20 1oneB1 LEU 412 HG -0.18 0.03 0.01 -0.04 1.64 1.46 1oneB1 LEU 412 HD13 -0.09 -0.01 -0.12 -0.04 0.93 0.67 1oneB1 LEU 412 HD23 -0.29 0.01 0.01 -0.04 0.89 0.58 1oneB1 LEU 413 H -0.01 0.45 -0.19 -0.55 8.37 8.08 1oneB1 LEU 413 HA 0.10 -0.05 0.38 -0.75 4.35 4.02 1oneB1 LEU 413 HB2 0.05 0.24 0.22 -0.04 1.64 2.11 1oneB1 LEU 413 HB3 0.05 -0.03 -0.00 -0.04 1.64 1.61 1oneB1 LEU 413 HG 0.26 0.19 0.06 -0.04 1.64 2.11 1oneB1 LEU 413 HD13 0.05 -0.01 -0.02 -0.04 0.93 0.91 1oneB1 LEU 413 HD23 0.17 -0.02 -0.01 -0.04 0.89 0.99 1oneB1 ARG 414 H -0.03 0.50 -0.21 -0.55 8.46 8.16 1oneB1 ARG 414 HA -0.01 0.02 0.38 -0.75 4.34 3.98 1oneB1 ARG 414 HB2 -0.02 0.13 0.17 -0.04 1.90 2.13 1oneB1 ARG 414 HB3 -0.00 -0.04 0.01 -0.04 1.80 1.73 1oneB1 ARG 414 HG2 0.00 -0.03 0.01 -0.04 1.67 1.61 1oneB1 ARG 414 HG3 0.00 0.23 0.03 -0.04 1.67 1.88 1oneB1 ARG 414 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.15 1oneB1 ARG 414 HD3 0.01 -0.00 -0.01 -0.04 3.22 3.18 1oneB1 ILE 415 H -0.12 0.54 -0.08 -0.55 8.25 8.04 1oneB1 ILE 415 HA -0.14 0.01 0.45 -0.75 4.18 3.74 1oneB1 ILE 415 HB -0.28 0.06 0.17 -0.04 1.89 1.80 1oneB1 ILE 415 HG12 -0.17 -0.06 0.02 -0.04 1.49 1.23 1oneB1 ILE 415 HG13 -0.06 0.03 0.03 -0.04 1.21 1.18 1oneB1 ILE 415 HG23 -0.73 0.00 -0.13 -0.04 0.93 0.03 1oneB1 ILE 415 HD13 -0.12 -0.03 -0.16 -0.04 0.88 0.54 1oneB1 GLU 416 H -0.17 0.70 -0.13 -0.55 8.60 8.45 1oneB1 GLU 416 HA -0.12 0.03 0.33 -0.75 4.29 3.78 1oneB1 GLU 416 HB2 -0.10 -0.03 0.09 -0.04 2.09 2.02 1oneB1 GLU 416 HB3 -0.02 0.14 0.18 -0.04 1.99 2.24 1oneB1 GLU 416 HG2 0.00 0.06 -0.22 -0.04 2.34 2.14 1oneB1 GLU 416 HG3 0.01 0.05 0.01 -0.04 2.34 2.37 1oneB1 GLU 417 H -0.04 0.53 -0.18 -0.55 8.60 8.36 1oneB1 GLU 417 HA -0.01 -0.02 0.43 -0.75 4.29 3.93 1oneB1 GLU 417 HB2 -0.01 0.03 0.14 -0.04 2.09 2.21 1oneB1 GLU 417 HB3 -0.01 0.14 0.18 -0.04 1.99 2.26 1oneB1 GLU 417 HG2 -0.00 0.03 -0.15 -0.04 2.34 2.18 1oneB1 GLU 417 HG3 0.00 -0.05 0.03 -0.04 2.34 2.28 1oneB1 GLU 418 H -0.04 0.57 -0.11 -0.55 8.60 8.48 1oneB1 GLU 418 HA 0.00 -0.01 0.41 -0.75 4.29 3.94 1oneB1 GLU 418 HB2 0.01 0.00 0.14 -0.04 2.09 2.20 1oneB1 GLU 418 HB3 -0.03 0.09 0.15 -0.04 1.99 2.16 1oneB1 GLU 418 HG2 0.08 0.01 -0.17 -0.04 2.34 2.22 1oneB1 GLU 418 HG3 0.04 -0.01 0.04 -0.04 2.34 2.37 1oneB1 LEU 419 H -0.09 0.51 -0.21 -0.55 8.37 8.03 1oneB1 LEU 419 HA -0.01 0.05 0.58 -0.75 4.35 4.22 1oneB1 LEU 419 HB2 -0.13 0.04 0.01 -0.04 1.64 1.51 1oneB1 LEU 419 HB3 -0.04 -0.05 -0.22 -0.04 1.64 1.28 1oneB1 LEU 419 HG -0.32 0.02 -0.03 -0.04 1.64 1.27 1oneB1 LEU 419 HD13 -0.77 -0.03 -0.14 -0.04 0.93 -0.05 1oneB1 LEU 419 HD23 -0.09 0.01 -0.04 -0.04 0.89 0.72 1oneB1 GLY 420 H -0.02 0.55 -0.06 -0.55 8.43 8.35 1oneB1 GLY 420 HA2 0.01 0.01 0.38 -0.51 4.01 3.89 1oneB1 GLY 420 HA3 0.01 -0.02 0.38 -0.51 4.01 3.87 1oneB1 ASP 421 H 0.02 0.11 0.24 -0.55 8.40 8.23 1oneB1 ASP 421 HA 0.03 0.16 0.47 -0.75 4.63 4.54 1oneB1 ASP 421 HB2 0.03 0.02 0.19 -0.04 2.71 2.90 1oneB1 ASP 421 HB3 0.02 -0.06 0.15 -0.04 2.70 2.77 1oneB1 ASN 422 H 0.05 0.63 -0.38 -0.55 8.53 8.28 1oneB1 ASN 422 HA 0.07 0.11 0.74 -0.75 4.76 4.93 1oneB1 ASN 422 HB2 0.12 0.06 0.12 -0.04 2.88 3.13 1oneB1 ASN 422 HB3 0.18 -0.02 0.26 -0.04 2.79 3.17 1oneB1 ASN 422 HD21 0.05 -0.05 -0.00 -0.04 7.03 6.98 1oneB1 ASN 422 HD22 0.06 0.03 0.07 -0.04 7.74 7.85 1oneB1 ALA 423 H 0.06 0.33 -0.40 -0.55 8.40 7.85 1oneB1 ALA 423 HA 0.12 0.25 0.83 -0.75 4.34 4.79 1oneB1 ALA 423 HB3 0.04 -0.02 -0.19 -0.04 1.41 1.20 1oneB1 VAL 424 H 0.08 0.73 0.28 -0.55 8.24 8.78 1oneB1 VAL 424 HA 0.10 0.14 0.85 -0.75 4.13 4.47 1oneB1 VAL 424 HB 0.07 0.01 0.04 -0.04 2.12 2.19 1oneB1 VAL 424 HG13 0.05 0.00 -0.15 -0.04 0.97 0.83 1oneB1 VAL 424 HG23 0.04 0.04 -0.11 -0.04 0.95 0.88 1oneB1 PHE 425 H 0.22 0.24 0.13 -0.55 8.34 8.37 1oneB1 PHE 425 HA 0.08 0.09 0.85 -0.75 4.62 4.87 1oneB1 PHE 425 HB2 0.07 -0.16 -0.04 -0.04 3.15 2.98 1oneB1 PHE 425 HB3 0.05 0.21 -0.06 -0.04 3.06 3.21 1oneB1 PHE 425 HD2 0.10 0.09 -0.30 -0.04 7.28 7.14 1oneB1 PHE 425 HE2 0.09 0.27 -0.18 -0.04 7.38 7.52 1oneB1 PHE 425 HZ -0.03 0.06 -0.04 -0.04 7.32 7.27 1oneB1 ALA 426 H -0.28 0.56 0.17 -0.55 8.40 8.30 1oneB1 ALA 426 HA -0.10 0.09 0.26 -0.75 4.34 3.83 1oneB1 ALA 426 HB3 -0.10 -0.02 0.04 -0.04 1.41 1.29 1oneB1 GLY 427 H -1.41 -0.00 -0.23 -0.55 8.43 6.24 1oneB1 GLY 427 HA2 -0.21 0.06 0.33 -0.51 4.01 3.68 1oneB1 GLY 427 HA3 -0.07 0.11 0.36 -0.51 4.01 3.90 1oneB1 GLU 428 H 0.05 0.22 0.25 -0.55 8.60 8.58 1oneB1 GLU 428 HA 0.20 -0.00 0.48 -0.75 4.29 4.21 1oneB1 GLU 428 HB2 0.05 0.03 0.09 -0.04 2.09 2.22 1oneB1 GLU 428 HB3 0.06 -0.01 0.14 -0.04 1.99 2.14 1oneB1 GLU 428 HG2 0.06 -0.00 0.02 -0.04 2.34 2.38 1oneB1 GLU 428 HG3 0.09 -0.07 -0.05 -0.04 2.34 2.27 1oneB1 ASN 429 H 0.01 0.62 -0.40 -0.55 8.53 8.21 1oneB1 ASN 429 HA -0.06 0.13 0.76 -0.75 4.76 4.83 1oneB1 ASN 429 HB2 -0.02 0.19 0.03 -0.04 2.88 3.04 1oneB1 ASN 429 HB3 -0.01 -0.04 0.03 -0.04 2.79 2.74 1oneB1 ASN 429 HD21 0.01 -0.05 -0.03 -0.04 7.03 6.92 1oneB1 ASN 429 HD22 -0.00 0.18 0.03 -0.04 7.74 7.90 1oneB1 PHE 430 H 0.22 0.33 -0.52 -0.55 8.34 7.81 1oneB1 PHE 430 HA -0.00 0.05 0.32 -0.75 4.62 4.23 1oneB1 PHE 430 HB2 0.14 -0.01 -0.05 -0.04 3.15 3.19 1oneB1 PHE 430 HB3 0.04 0.09 0.09 -0.04 3.06 3.24 1oneB1 PHE 430 HD2 0.09 0.09 -0.18 -0.04 7.28 7.23 1oneB1 PHE 430 HE2 0.09 -0.01 -0.06 -0.04 7.38 7.36 1oneB1 PHE 430 HZ 0.11 0.09 -0.00 -0.04 7.32 7.48 1oneB1 HIS 431 H -1.16 0.13 -0.31 -0.55 8.41 6.53 1oneB1 HIS 431 HA -0.19 -0.05 0.30 -0.75 4.63 3.94 1oneB1 HIS 431 HB2 -0.71 -0.05 0.04 -0.04 3.26 2.51 1oneB1 HIS 431 HB3 -0.57 0.05 0.03 -0.04 3.20 2.66 1oneB1 HIS 431 HD2 -1.01 0.03 -0.12 -0.04 6.97 5.82 1oneB1 HIS 431 HE1 -0.11 0.23 0.10 -0.04 7.75 7.92 1oneB1 HIS 432 H -0.13 0.17 -0.30 -0.55 8.41 7.61 1oneB1 HIS 432 HA -0.11 0.23 0.90 -0.75 4.63 4.89 1oneB1 HIS 432 HB2 -0.04 -0.01 0.06 -0.04 3.26 3.24 1oneB1 HIS 432 HB3 -0.05 -0.03 0.15 -0.04 3.20 3.23 1oneB1 HIS 432 HD2 -0.05 0.09 -0.10 -0.04 6.97 6.86 1oneB1 HIS 432 HE1 0.17 -0.03 -0.02 -0.04 7.75 7.83 1oneB1 GLY 433 H 0.01 0.50 -0.20 -0.55 8.43 8.19 1oneB1 GLY 433 HA2 -0.01 -0.02 0.26 -0.51 4.01 3.74 1oneB1 GLY 433 HA3 0.02 0.04 0.06 -0.51 4.01 3.62 1oneB1 ASP 434 H -0.13 0.06 -0.18 -0.55 8.40 7.60 1oneB1 ASP 434 HA -0.24 0.22 0.53 -0.75 4.63 4.39 1oneB1 ASP 434 HB2 -0.86 -0.01 0.08 -0.04 2.71 1.88 1oneB1 ASP 434 HB3 -1.14 -0.03 0.07 -0.04 2.70 1.55 1oneB1 LYS 435 H -0.08 0.40 -0.44 -0.55 8.42 7.74 1oneB1 LYS 435 HA -0.11 0.17 0.76 -0.75 4.32 4.39 1oneB1 LYS 435 HB2 -0.06 0.05 0.04 -0.04 1.87 1.85 1oneB1 LYS 435 HB3 -0.09 -0.07 0.14 -0.04 1.79 1.73 1oneB1 LYS 435 HG2 -0.09 -0.07 -0.06 -0.04 1.46 1.20 1oneB1 LYS 435 HG3 -0.18 -0.03 0.01 -0.04 1.46 1.22 1oneB1 LYS 435 HD2 -0.09 -0.05 0.01 -0.04 1.69 1.51 1oneB1 LYS 435 HD3 -0.12 0.08 -0.15 -0.04 1.68 1.45 1oneB1 LYS 435 HE2 -0.05 -0.04 0.00 -0.04 2.99 2.86 1oneB1 LYS 435 HE3 -0.06 -0.01 -0.06 -0.04 2.99 2.82 1oneB1 LEU 436 H -0.06 0.39 -0.39 -0.55 8.37 7.76 1oneB1 LEU 436 HA -0.02 0.00 0.12 -0.75 4.35 3.70 1oneB1 LEU 436 HB2 -0.03 0.39 0.11 -0.04 1.64 2.07 1oneB1 LEU 436 HB3 -0.02 -0.02 -0.02 -0.04 1.64 1.54 1oneB1 LEU 436 HG -0.00 -0.05 -0.06 -0.04 1.64 1.48 1oneB1 LEU 436 HD13 -0.00 -0.01 -0.04 -0.04 0.93 0.84 1oneB1 LEU 436 HD23 -0.02 -0.00 -0.06 -0.04 0.89 0.78