============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. TYR 30 0.840 29.286 19.231 36.735 -99.200 -91.000 TYR 56 0.840 25.538 28.508 19.541 -99.200 -91.000 TRP 64 1.040 26.628 22.673 32.503 -99.200 -91.000 TRP6 64 1.020 28.587 22.011 31.357 -99.200 -91.000 TYR 68 0.840 28.835 12.600 42.453 -99.200 -91.000 TYR 77 0.840 28.166 6.710 43.536 -99.200 -91.000 TRP 82 1.040 39.309 5.798 46.213 -99.200 -91.000 TRP6 82 1.020 39.990 7.976 46.835 -99.200 -91.000 TYR 94 0.840 23.873 10.793 29.165 -99.200 -91.000 TYR 124 0.840 41.939 5.893 19.275 -99.200 -91.000 TYR 132 0.840 51.317 35.160 23.396 -99.200 -91.000 TYR 133 0.840 44.477 31.726 24.638 -99.200 -91.000 HIS 142 0.900 58.646 38.276 16.953 -99.200 -91.000 PHE 151 1.000 44.345 15.181 16.527 -99.200 -91.000 TYR 159 0.840 55.935 8.199 27.203 -99.200 -91.000 TRP 164 1.040 60.499 -8.142 31.255 -99.200 -91.000 TRP6 164 1.020 60.307 -7.809 28.924 -99.200 -91.000 PHE 177 1.000 63.307 -14.492 21.459 -99.200 -91.000 PHE 189 1.000 79.251 -1.787 28.270 -99.200 -91.000 HIS 192 0.900 75.894 -6.518 36.214 -99.200 -91.000 TYR 215 0.840 41.195 19.484 15.652 -99.200 -91.000 HIS 228 0.900 59.397 10.801 10.549 -99.200 -91.000 PHE 235 1.000 62.849 -2.343 10.079 -99.200 -91.000 PHE 240 1.000 52.869 8.098 13.802 -99.200 -91.000 TRP 243 1.040 51.958 1.238 8.656 -99.200 -91.000 TRP6 243 1.020 52.880 0.619 10.741 -99.200 -91.000 TYR 245 0.840 53.967 11.591 3.989 -99.200 -91.000 PHE 252 1.000 41.209 11.129 5.634 -99.200 -91.000 TRP 262 1.040 56.404 17.611 2.385 -99.200 -91.000 TRP6 262 1.020 56.678 19.950 2.576 -99.200 -91.000 PHE 284 1.000 57.141 19.909 15.222 -99.200 -91.000 TYR 295 0.840 56.524 23.126 11.363 -99.200 -91.000 TYR 307 0.840 60.462 13.548 25.614 -99.200 -91.000 PHE 334 1.000 36.609 17.351 25.007 -99.200 -91.000 HIS 338 0.900 44.215 22.432 37.372 -99.200 -91.000 TYR 344 0.840 47.596 28.022 46.720 -99.200 -91.000 HIS 365 0.900 34.611 15.748 20.341 -99.200 -91.000 TRP 368 1.040 26.844 23.274 20.088 -99.200 -91.000 TRP6 368 1.020 25.732 23.565 22.154 -99.200 -91.000 TYR 390 0.840 48.194 31.972 42.714 -99.200 -91.000 PHE 392 1.000 48.460 33.669 33.121 -99.200 -91.000 PHE 407 1.000 41.354 34.837 34.143 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sjsA1 GLU 2 HA 0.02 -0.09 0.13 -0.75 4.29 3.60 1sjsA1 SER 3 H 0.04 0.07 0.09 -0.55 8.46 8.12 1sjsA1 SER 3 HA 0.11 -0.02 0.53 -0.75 4.49 4.36 1sjsA1 SER 3 HB2 0.05 -0.02 0.14 -0.04 3.95 4.07 1sjsA1 SER 3 HB3 0.06 0.06 0.16 -0.04 3.93 4.17 1sjsA1 LYS 4 H 0.34 0.08 0.15 -0.55 8.42 8.44 1sjsA1 LYS 4 HA 0.06 0.22 0.75 -0.75 4.32 4.60 1sjsA1 LYS 4 HB2 0.05 0.15 0.03 -0.04 1.87 2.05 1sjsA1 LYS 4 HB3 -0.17 -0.08 0.06 -0.04 1.79 1.55 1sjsA1 LYS 4 HG2 -0.10 -0.07 0.13 -0.04 1.46 1.37 1sjsA1 LYS 4 HG3 -0.03 0.01 0.08 -0.04 1.46 1.47 1sjsA1 LYS 4 HD2 -0.13 0.10 0.06 -0.04 1.69 1.68 1sjsA1 LYS 4 HD3 -0.37 -0.02 0.09 -0.04 1.68 1.35 1sjsA1 LYS 4 HE2 -0.14 -0.07 0.05 -0.04 2.99 2.79 1sjsA1 LYS 4 HE3 -0.07 -0.03 0.03 -0.04 2.99 2.87 1sjsA1 VAL 5 H 0.13 0.03 -0.25 -0.55 8.24 7.60 1sjsA1 VAL 5 HA 0.10 0.22 0.82 -0.75 4.13 4.50 1sjsA1 VAL 5 HB 0.08 -0.07 0.06 -0.04 2.12 2.15 1sjsA1 VAL 5 HG13 -0.02 0.04 -0.27 -0.04 0.97 0.68 1sjsA1 VAL 5 HG23 0.16 0.00 -0.04 -0.04 0.95 1.04 1sjsA1 VAL 6 H 0.03 0.20 0.06 -0.55 8.24 7.99 1sjsA1 VAL 6 HA 0.03 0.12 0.71 -0.75 4.13 4.24 1sjsA1 VAL 6 HB 0.03 -0.02 0.10 -0.04 2.12 2.19 1sjsA1 VAL 6 HG13 0.03 0.03 -0.15 -0.04 0.97 0.83 1sjsA1 VAL 6 HG23 0.03 0.01 -0.09 -0.04 0.95 0.87 1sjsA1 VAL 7 H 0.03 0.14 0.06 -0.55 8.24 7.92 1sjsA1 VAL 7 HA -0.03 0.08 0.45 -0.75 4.13 3.88 1sjsA1 VAL 7 HB 0.04 -0.04 0.09 -0.04 2.12 2.16 1sjsA1 VAL 7 HG13 0.06 0.07 -0.10 -0.04 0.97 0.96 1sjsA1 VAL 7 HG23 0.05 -0.01 -0.03 -0.04 0.95 0.92 1sjsA1 PRO 8 HA 0.03 -0.06 0.39 -0.51 4.44 4.28 1sjsA1 PRO 8 HB2 0.01 0.27 0.00 -0.04 2.28 2.53 1sjsA1 PRO 8 HB3 0.03 -0.09 0.09 -0.04 2.02 2.01 1sjsA1 PRO 8 HG2 -0.00 0.11 -0.16 -0.04 2.03 1.94 1sjsA1 PRO 8 HG3 0.03 0.06 -0.01 -0.04 2.03 2.08 1sjsA1 PRO 8 HD2 -0.04 0.08 0.10 -0.04 3.68 3.77 1sjsA1 PRO 8 HD3 -0.04 0.14 0.24 -0.04 3.65 3.95 1sjsA1 ALA 9 H 0.03 0.02 0.16 -0.55 8.40 8.06 1sjsA1 ALA 9 HA 0.03 0.12 0.53 -0.75 4.34 4.27 1sjsA1 ALA 9 HB3 0.02 -0.03 0.07 -0.04 1.41 1.44 1sjsA1 GLN 10 H 0.02 -0.02 0.01 -0.55 8.47 7.94 1sjsA1 GLN 10 HA 0.02 0.13 0.73 -0.75 4.36 4.49 1sjsA1 GLY 11 H 0.02 0.04 0.03 -0.55 8.43 7.98 1sjsA1 GLY 11 HA2 0.02 0.23 0.38 -0.51 4.01 4.12 1sjsA1 GLY 11 HA3 0.02 0.17 0.75 -0.51 4.01 4.44 1sjsA1 LYS 12 H 0.03 0.66 0.32 -0.55 8.42 8.88 1sjsA1 LYS 12 HA 0.05 0.12 0.80 -0.75 4.32 4.54 1sjsA1 LYS 12 HB2 0.02 -0.04 -0.09 -0.04 1.87 1.72 1sjsA1 LYS 12 HB3 0.03 -0.05 0.01 -0.04 1.79 1.74 1sjsA1 LYS 12 HG2 0.01 0.20 0.02 -0.04 1.46 1.66 1sjsA1 LYS 12 HG3 0.01 -0.02 0.09 -0.04 1.46 1.50 1sjsA1 LYS 12 HD2 0.01 -0.05 -0.01 -0.04 1.69 1.61 1sjsA1 LYS 12 HD3 0.01 -0.04 -0.03 -0.04 1.68 1.59 1sjsA1 LYS 12 HE2 0.00 -0.03 0.01 -0.04 2.99 2.93 1sjsA1 LYS 12 HE3 0.00 -0.05 -0.01 -0.04 2.99 2.90 1sjsA1 LYS 13 H 0.03 0.09 0.15 -0.55 8.42 8.14 1sjsA1 LYS 13 HA 0.10 0.08 0.85 -0.75 4.32 4.59 1sjsA1 LYS 13 HB2 -0.26 0.13 0.20 -0.04 1.87 1.90 1sjsA1 LYS 13 HB3 -0.08 -0.06 0.11 -0.04 1.79 1.71 1sjsA1 LYS 13 HG2 -0.09 -0.13 0.06 -0.04 1.46 1.26 1sjsA1 LYS 13 HG3 -0.14 0.14 -0.23 -0.04 1.46 1.19 1sjsA1 LYS 13 HD2 -0.56 0.23 -0.01 -0.04 1.69 1.31 1sjsA1 LYS 13 HD3 -0.38 -0.09 0.00 -0.04 1.68 1.17 1sjsA1 LYS 13 HE2 -0.11 -0.08 0.00 -0.04 2.99 2.76 1sjsA1 LYS 13 HE3 -0.15 0.07 0.02 -0.04 2.99 2.89 1sjsA1 ILE 14 H 0.02 0.20 0.30 -0.55 8.25 8.21 1sjsA1 ILE 14 HA -0.01 0.17 0.74 -0.75 4.18 4.32 1sjsA1 ILE 14 HB 0.01 0.10 0.18 -0.04 1.89 2.14 1sjsA1 ILE 14 HG12 -0.05 -0.02 0.15 -0.04 1.49 1.53 1sjsA1 ILE 14 HG13 -0.03 -0.08 0.19 -0.04 1.21 1.25 1sjsA1 ILE 14 HG23 -0.01 0.01 -0.19 -0.04 0.93 0.70 1sjsA1 ILE 14 HD13 -0.10 0.01 0.06 -0.04 0.88 0.81 1sjsA1 THR 15 H -0.01 0.54 0.39 -0.55 8.28 8.65 1sjsA1 THR 15 HA -0.03 0.18 0.85 -0.75 4.39 4.63 1sjsA1 THR 15 HB -0.01 -0.05 0.11 -0.04 4.32 4.33 1sjsA1 THR 15 HG23 -0.01 -0.01 -0.10 -0.04 1.22 1.05 1sjsA1 LEU 16 H -0.01 0.20 0.16 -0.55 8.37 8.17 1sjsA1 LEU 16 HA 0.01 0.31 0.92 -0.75 4.35 4.83 1sjsA1 LEU 16 HB2 0.01 0.09 -0.04 -0.04 1.64 1.67 1sjsA1 LEU 16 HB3 0.01 -0.08 0.18 -0.04 1.64 1.70 1sjsA1 LEU 16 HG 0.03 0.10 -0.02 -0.04 1.64 1.71 1sjsA1 LEU 16 HD13 0.02 -0.05 -0.17 -0.04 0.93 0.69 1sjsA1 LEU 16 HD23 0.03 0.07 -0.24 -0.04 0.89 0.71 1sjsA1 GLN 17 H 0.00 0.86 0.15 -0.55 8.47 8.93 1sjsA1 GLN 17 HA 0.00 0.04 0.69 -0.75 4.36 4.34 1sjsA1 ASN 18 H 0.00 0.14 0.10 -0.55 8.53 8.23 1sjsA1 ASN 18 HA 0.00 0.01 0.35 -0.75 4.76 4.37 1sjsA1 GLY 19 H 0.01 0.05 -0.21 -0.55 8.43 7.73 1sjsA1 GLY 19 HA2 0.03 -0.00 0.27 -0.51 4.01 3.80 1sjsA1 GLY 19 HA3 0.03 0.05 0.32 -0.51 4.01 3.90 1sjsA1 LYS 20 H 0.01 0.38 -0.83 -0.55 8.42 7.43 1sjsA1 LYS 20 HA 0.00 0.15 0.79 -0.75 4.32 4.51 1sjsA1 LYS 20 HB2 0.00 0.05 0.03 -0.04 1.87 1.91 1sjsA1 LYS 20 HB3 -0.00 0.03 0.09 -0.04 1.79 1.86 1sjsA1 LYS 20 HG2 0.01 -0.01 -0.04 -0.04 1.46 1.38 1sjsA1 LYS 20 HG3 0.01 0.13 0.02 -0.04 1.46 1.58 1sjsA1 LYS 20 HD2 0.01 -0.03 0.02 -0.04 1.69 1.64 1sjsA1 LYS 20 HD3 0.01 0.01 0.02 -0.04 1.68 1.68 1sjsA1 LYS 20 HE2 0.02 -0.01 -0.00 -0.04 2.99 2.96 1sjsA1 LYS 20 HE3 0.01 -0.01 0.02 -0.04 2.99 2.97 1sjsA1 LEU 21 H -0.03 0.17 0.17 -0.55 8.37 8.13 1sjsA1 LEU 21 HA -0.00 0.27 0.97 -0.75 4.35 4.83 1sjsA1 LEU 21 HB2 -0.06 0.01 0.11 -0.04 1.64 1.66 1sjsA1 LEU 21 HB3 -0.02 0.02 -0.08 -0.04 1.64 1.52 1sjsA1 LEU 21 HG -0.04 -0.04 -0.08 -0.04 1.64 1.44 1sjsA1 LEU 21 HD13 -0.04 0.03 -0.05 -0.04 0.93 0.84 1sjsA1 LEU 21 HD23 0.04 0.00 -0.15 -0.04 0.89 0.74 1sjsA1 ASN 22 H -0.00 0.85 0.25 -0.55 8.53 9.08 1sjsA1 ASN 22 HA 0.01 0.12 0.78 -0.75 4.76 4.92 1sjsA1 ASN 22 HB2 0.00 -0.00 -0.04 -0.04 2.88 2.80 1sjsA1 ASN 22 HB3 -0.00 -0.09 0.19 -0.04 2.79 2.86 1sjsA1 ASN 22 HD21 0.00 -0.02 -0.05 -0.04 7.03 6.92 1sjsA1 ASN 22 HD22 -0.00 -0.04 -0.01 -0.04 7.74 7.65 1sjsA1 VAL 23 H 0.03 0.25 0.03 -0.55 8.24 8.00 1sjsA1 VAL 23 HA 0.00 0.15 0.94 -0.75 4.13 4.47 1sjsA1 VAL 23 HB 0.10 0.03 0.17 -0.04 2.12 2.37 1sjsA1 VAL 23 HG13 -0.12 0.04 -0.02 -0.04 0.97 0.82 1sjsA1 VAL 23 HG23 -0.07 0.00 -0.06 -0.04 0.95 0.77 1sjsA1 PRO 24 HA 0.05 0.08 0.54 -0.51 4.44 4.60 1sjsA1 PRO 24 HB2 0.04 -0.14 -0.05 -0.04 2.28 2.09 1sjsA1 PRO 24 HB3 0.03 0.04 0.01 -0.04 2.02 2.05 1sjsA1 PRO 24 HG2 0.04 -0.02 -0.20 -0.04 2.03 1.81 1sjsA1 PRO 24 HG3 0.02 0.11 -0.30 -0.04 2.03 1.83 1sjsA1 PRO 24 HD2 0.01 0.06 0.19 -0.04 3.68 3.89 1sjsA1 PRO 24 HD3 0.02 0.26 0.04 -0.04 3.65 3.92 1sjsA1 GLU 25 H 0.04 0.10 0.12 -0.55 8.60 8.31 1sjsA1 GLU 25 HA 0.08 0.14 0.43 -0.75 4.29 4.18 1sjsA1 GLU 25 HB2 -0.02 -0.07 0.11 -0.04 2.09 2.08 1sjsA1 GLU 25 HB3 -0.09 0.21 0.25 -0.04 1.99 2.32 1sjsA1 GLU 25 HG2 -0.13 0.03 0.04 -0.04 2.34 2.24 1sjsA1 GLU 25 HG3 -0.03 -0.08 0.10 -0.04 2.34 2.28 1sjsA1 ASN 26 H 0.07 -0.01 -0.43 -0.55 8.53 7.62 1sjsA1 ASN 26 HA 0.10 0.64 0.92 -0.75 4.76 5.66 1sjsA1 ASN 26 HB2 0.03 0.02 -0.13 -0.04 2.88 2.76 1sjsA1 ASN 26 HB3 0.03 -0.13 0.12 -0.04 2.79 2.76 1sjsA1 ASN 26 HD21 -0.01 -0.10 -0.46 -0.04 7.03 6.42 1sjsA1 ASN 26 HD22 0.02 0.70 -0.14 -0.04 7.74 8.28 1sjsA1 PRO 27 HA 0.00 0.45 0.77 -0.51 4.44 5.15 1sjsA1 PRO 27 HB2 -0.15 0.05 -0.03 -0.04 2.28 2.11 1sjsA1 PRO 27 HB3 -0.06 0.05 0.09 -0.04 2.02 2.06 1sjsA1 PRO 27 HG2 -0.30 -0.10 -0.02 -0.04 2.03 1.56 1sjsA1 PRO 27 HG3 -0.44 0.06 -0.02 -0.04 2.03 1.59 1sjsA1 PRO 27 HD2 0.26 0.24 0.01 -0.04 3.68 4.14 1sjsA1 PRO 27 HD3 0.31 0.37 -0.25 -0.04 3.65 4.04 1sjsA1 ILE 28 H 0.04 0.29 0.19 -0.55 8.25 8.22 1sjsA1 ILE 28 HA -0.11 0.22 0.83 -0.75 4.18 4.37 1sjsA1 ILE 28 HB 0.17 -0.06 0.08 -0.04 1.89 2.04 1sjsA1 ILE 28 HG12 -0.01 0.09 -0.04 -0.04 1.49 1.49 1sjsA1 ILE 28 HG13 0.05 -0.09 -0.25 -0.04 1.21 0.88 1sjsA1 ILE 28 HG23 -0.25 0.02 -0.14 -0.04 0.93 0.51 1sjsA1 ILE 28 HD13 0.12 0.01 -0.23 -0.04 0.88 0.74 1sjsA1 ILE 29 H -0.24 0.28 0.00 -0.55 8.25 7.74 1sjsA1 ILE 29 HA -0.05 0.37 1.00 -0.75 4.18 4.75 1sjsA1 ILE 29 HB -0.62 -0.13 0.01 -0.04 1.89 1.10 1sjsA1 ILE 29 HG12 -0.45 -0.01 -0.36 -0.04 1.49 0.64 1sjsA1 ILE 29 HG13 -0.54 -0.06 -0.15 -0.04 1.21 0.43 1sjsA1 ILE 29 HG23 0.06 0.04 -0.17 -0.04 0.93 0.82 1sjsA1 ILE 29 HD13 -0.21 0.07 -0.16 -0.04 0.88 0.54 1sjsA1 PRO 30 HA 0.02 0.28 0.74 -0.51 4.44 4.97 1sjsA1 PRO 30 HB2 0.04 -0.08 -0.03 -0.04 2.28 2.16 1sjsA1 PRO 30 HB3 -0.06 -0.07 -0.02 -0.04 2.02 1.83 1sjsA1 PRO 30 HG2 0.07 0.10 -0.02 -0.04 2.03 2.13 1sjsA1 PRO 30 HG3 -0.27 -0.01 -0.03 -0.04 2.03 1.68 1sjsA1 PRO 30 HD2 0.08 0.56 0.46 -0.04 3.68 4.73 1sjsA1 PRO 30 HD3 0.01 0.32 0.21 -0.04 3.65 4.15 1sjsA1 TYR 31 H -0.06 0.55 0.45 -0.55 8.29 8.68 1sjsA1 TYR 31 HA 0.06 0.25 0.96 -0.75 4.56 5.07 1sjsA1 TYR 31 HB2 -0.01 0.03 -0.00 -0.04 3.06 3.04 1sjsA1 TYR 31 HB3 0.25 0.08 -0.30 -0.04 2.98 2.97 1sjsA1 TYR 31 HD2 0.07 0.05 -0.34 -0.04 7.15 6.89 1sjsA1 TYR 31 HE2 -0.03 -0.00 -0.22 -0.04 6.85 6.56 1sjsA1 ILE 32 H 0.10 0.76 0.38 -0.55 8.25 8.94 1sjsA1 ILE 32 HA -0.17 0.26 0.92 -0.75 4.18 4.43 1sjsA1 ILE 32 HB 0.03 -0.02 0.20 -0.04 1.89 2.06 1sjsA1 ILE 32 HG12 -0.06 0.03 -0.30 -0.04 1.49 1.13 1sjsA1 ILE 32 HG13 -0.02 0.03 -0.31 -0.04 1.21 0.87 1sjsA1 ILE 32 HG23 0.02 -0.05 -0.08 -0.04 0.93 0.78 1sjsA1 ILE 32 HD13 0.02 -0.01 -0.21 -0.04 0.88 0.65 1sjsA1 GLU 33 H -0.09 0.24 0.12 -0.55 8.60 8.33 1sjsA1 GLU 33 HA 0.13 0.09 0.42 -0.75 4.29 4.17 1sjsA1 GLU 33 HB2 0.08 0.06 0.07 -0.04 2.09 2.26 1sjsA1 GLU 33 HB3 0.03 -0.07 0.11 -0.04 1.99 2.02 1sjsA1 GLU 33 HG2 0.05 0.00 -0.45 -0.04 2.34 1.90 1sjsA1 GLU 33 HG3 0.07 0.03 -0.07 -0.04 2.34 2.33 1sjsA1 GLY 34 H 0.04 0.01 -0.11 -0.55 8.43 7.82 1sjsA1 GLY 34 HA2 0.06 -0.01 0.25 -0.51 4.01 3.80 1sjsA1 GLY 34 HA3 0.06 0.16 0.55 -0.51 4.01 4.26 1sjsA1 ASP 35 H 0.08 0.44 0.31 -0.55 8.40 8.68 1sjsA1 ASP 35 HA 0.07 0.16 0.71 -0.75 4.63 4.81 1sjsA1 ASP 35 HB2 0.10 -0.02 0.01 -0.04 2.71 2.75 1sjsA1 ASP 35 HB3 0.10 0.01 0.15 -0.04 2.70 2.91 1sjsA1 GLY 36 H 0.05 0.14 0.16 -0.55 8.43 8.24 1sjsA1 GLY 36 HA2 0.04 0.05 0.35 -0.51 4.01 3.94 1sjsA1 GLY 36 HA3 0.05 0.13 0.42 -0.51 4.01 4.10 1sjsA1 ILE 37 H 0.06 0.80 0.31 -0.55 8.25 8.87 1sjsA1 ILE 37 HA 0.04 -0.07 0.41 -0.75 4.18 3.80 1sjsA1 ILE 37 HB 0.00 -0.11 0.13 -0.04 1.89 1.87 1sjsA1 ILE 37 HG12 0.06 0.22 0.09 -0.04 1.49 1.81 1sjsA1 ILE 37 HG13 0.08 0.02 -0.13 -0.04 1.21 1.14 1sjsA1 ILE 37 HG23 0.07 0.05 -0.07 -0.04 0.93 0.94 1sjsA1 ILE 37 HD13 -0.21 0.02 -0.06 -0.04 0.88 0.59 1sjsA1 GLY 38 H 0.07 0.42 -0.80 -0.55 8.43 7.58 1sjsA1 GLY 38 HA2 0.08 -0.04 0.44 -0.51 4.01 3.98 1sjsA1 GLY 38 HA3 0.07 0.23 0.15 -0.51 4.01 3.96 1sjsA1 VAL 39 H 0.04 0.33 -0.40 -0.55 8.24 7.66 1sjsA1 VAL 39 HA 0.03 0.10 0.32 -0.75 4.13 3.83 1sjsA1 VAL 39 HB 0.03 0.03 0.07 -0.04 2.12 2.21 1sjsA1 VAL 39 HG13 0.02 0.02 -0.06 -0.04 0.97 0.91 1sjsA1 VAL 39 HG23 0.01 0.01 0.04 -0.04 0.95 0.98 1sjsA1 ASP 40 H 0.02 0.40 -0.42 -0.55 8.40 7.85 1sjsA1 ASP 40 HA -0.00 0.18 0.77 -0.75 4.63 4.82 1sjsA1 ASP 40 HB2 0.00 0.09 0.17 -0.04 2.71 2.93 1sjsA1 ASP 40 HB3 -0.01 -0.05 0.01 -0.04 2.70 2.61 1sjsA1 VAL 41 H 0.02 0.45 0.13 -0.55 8.24 8.29 1sjsA1 VAL 41 HA 0.00 0.04 0.34 -0.75 4.13 3.76 1sjsA1 VAL 41 HB 0.07 -0.02 0.03 -0.04 2.12 2.15 1sjsA1 VAL 41 HG13 0.01 0.00 -0.15 -0.04 0.97 0.79 1sjsA1 VAL 41 HG23 0.12 0.06 0.03 -0.04 0.95 1.13 1sjsA1 THR 42 H -0.00 0.54 -0.03 -0.55 8.28 8.24 1sjsA1 THR 42 HA -0.10 0.00 0.36 -0.75 4.39 3.90 1sjsA1 THR 42 HB -0.01 0.14 0.14 -0.04 4.32 4.54 1sjsA1 THR 42 HG23 -0.13 -0.03 -0.16 -0.04 1.22 0.86 1sjsA1 PRO 43 HA -0.19 0.04 0.35 -0.51 4.44 4.13 1sjsA1 PRO 43 HB2 -0.06 0.05 0.01 -0.04 2.28 2.24 1sjsA1 PRO 43 HB3 -0.07 0.01 0.06 -0.04 2.02 1.98 1sjsA1 PRO 43 HG2 -0.03 0.23 0.11 -0.04 2.03 2.30 1sjsA1 PRO 43 HG3 -0.05 -0.02 0.04 -0.04 2.03 1.96 1sjsA1 PRO 43 HD2 -0.03 0.22 -0.59 -0.04 3.68 3.23 1sjsA1 PRO 43 HD3 -0.03 0.12 -0.05 -0.04 3.65 3.65 1sjsA1 ALA 44 H -0.07 0.32 -0.41 -0.55 8.40 7.70 1sjsA1 ALA 44 HA -0.06 0.02 0.43 -0.75 4.34 3.97 1sjsA1 ALA 44 HB3 -0.03 0.03 0.06 -0.04 1.41 1.43 1sjsA1 MET 45 H -0.11 0.49 -0.10 -0.55 8.47 8.20 1sjsA1 MET 45 HA -0.09 -0.01 0.37 -0.75 4.52 4.03 1sjsA1 MET 45 HB2 -0.08 -0.04 -0.01 -0.04 2.15 1.97 1sjsA1 MET 45 HB3 -0.20 0.15 0.15 -0.04 2.03 2.09 1sjsA1 MET 45 HG2 -0.07 -0.05 -0.06 -0.04 2.63 2.42 1sjsA1 MET 45 HG3 -0.07 0.04 -0.20 -0.04 2.56 2.28 1sjsA1 MET 45 HE3 -0.32 0.00 -0.13 -0.04 2.10 1.61 1sjsA1 LEU 46 H -0.35 0.58 -0.08 -0.55 8.37 7.97 1sjsA1 LEU 46 HA -0.66 0.02 0.33 -0.75 4.35 3.28 1sjsA1 LEU 46 HB2 -0.41 0.10 0.08 -0.04 1.64 1.37 1sjsA1 LEU 46 HB3 -0.76 -0.02 0.01 -0.04 1.64 0.83 1sjsA1 LEU 46 HG -0.68 0.16 -0.09 -0.04 1.64 0.99 1sjsA1 LEU 46 HD13 -0.84 -0.01 -0.08 -0.04 0.93 -0.05 1sjsA1 LEU 46 HD23 -2.05 -0.02 -0.09 -0.04 0.89 -1.31 1sjsA1 LYS 47 H -0.15 0.43 -0.31 -0.55 8.42 7.83 1sjsA1 LYS 47 HA -0.03 0.02 0.41 -0.75 4.32 3.97 1sjsA1 LYS 47 HB2 -0.07 0.06 0.12 -0.04 1.87 1.94 1sjsA1 LYS 47 HB3 -0.06 0.10 0.13 -0.04 1.79 1.92 1sjsA1 LYS 47 HG2 -0.03 0.00 -0.13 -0.04 1.46 1.26 1sjsA1 LYS 47 HG3 -0.02 -0.03 0.03 -0.04 1.46 1.40 1sjsA1 LYS 47 HD2 -0.03 -0.01 -0.02 -0.04 1.69 1.58 1sjsA1 LYS 47 HD3 -0.04 -0.01 -0.04 -0.04 1.68 1.55 1sjsA1 LYS 47 HE2 -0.02 0.02 -0.05 -0.04 2.99 2.90 1sjsA1 LYS 47 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.91 1sjsA1 VAL 48 H -0.07 0.55 -0.03 -0.55 8.24 8.14 1sjsA1 VAL 48 HA -0.03 0.04 0.42 -0.75 4.13 3.80 1sjsA1 VAL 48 HB -0.05 0.05 0.17 -0.04 2.12 2.25 1sjsA1 VAL 48 HG13 -0.04 -0.01 -0.13 -0.04 0.97 0.75 1sjsA1 VAL 48 HG23 -0.09 0.05 0.06 -0.04 0.95 0.93 1sjsA1 VAL 49 H 0.02 0.65 -0.07 -0.55 8.24 8.29 1sjsA1 VAL 49 HA 0.11 0.02 0.34 -0.75 4.13 3.85 1sjsA1 VAL 49 HB 0.33 0.08 0.09 -0.04 2.12 2.57 1sjsA1 VAL 49 HG13 0.32 -0.01 -0.15 -0.04 0.97 1.09 1sjsA1 VAL 49 HG23 0.11 0.04 -0.01 -0.04 0.95 1.05 1sjsA1 ASP 50 H 0.15 0.57 -0.14 -0.55 8.40 8.44 1sjsA1 ASP 50 HA 0.21 -0.03 0.39 -0.75 4.63 4.45 1sjsA1 ASP 50 HB2 0.10 0.13 0.20 -0.04 2.71 3.10 1sjsA1 ASP 50 HB3 0.12 -0.05 0.02 -0.04 2.70 2.74 1sjsA1 ALA 51 H 0.05 0.50 -0.25 -0.55 8.40 8.15 1sjsA1 ALA 51 HA 0.02 -0.00 0.49 -0.75 4.34 4.10 1sjsA1 ALA 51 HB3 -0.00 0.03 0.11 -0.04 1.41 1.51 1sjsA1 ALA 52 H 0.04 0.54 -0.10 -0.55 8.40 8.33 1sjsA1 ALA 52 HA -0.02 0.02 0.38 -0.75 4.34 3.97 1sjsA1 ALA 52 HB3 0.04 0.05 0.10 -0.04 1.41 1.56 1sjsA1 VAL 53 H 0.11 0.59 -0.16 -0.55 8.24 8.22 1sjsA1 VAL 53 HA 0.05 -0.03 0.40 -0.75 4.13 3.79 1sjsA1 VAL 53 HB 0.17 0.09 0.11 -0.04 2.12 2.45 1sjsA1 VAL 53 HG13 0.18 -0.01 -0.30 -0.04 0.97 0.80 1sjsA1 VAL 53 HG23 0.43 0.05 -0.05 -0.04 0.95 1.34 1sjsA1 GLU 54 H 0.05 0.63 -0.01 -0.55 8.60 8.73 1sjsA1 GLU 54 HA 0.02 -0.11 0.42 -0.75 4.29 3.86 1sjsA1 GLU 54 HB2 0.04 0.02 0.18 -0.04 2.09 2.28 1sjsA1 GLU 54 HB3 0.02 0.11 0.25 -0.04 1.99 2.32 1sjsA1 GLU 54 HG2 0.01 -0.03 -0.00 -0.04 2.34 2.28 1sjsA1 GLU 54 HG3 -0.00 0.03 -0.24 -0.04 2.34 2.09 1sjsA1 LYS 55 H -0.04 0.67 -0.21 -0.55 8.42 8.29 1sjsA1 LYS 55 HA -0.05 0.02 0.53 -0.75 4.32 4.07 1sjsA1 LYS 55 HB2 -0.04 -0.03 0.10 -0.04 1.87 1.87 1sjsA1 LYS 55 HB3 -0.07 0.08 0.16 -0.04 1.79 1.92 1sjsA1 LYS 55 HG2 -0.07 0.02 -0.22 -0.04 1.46 1.15 1sjsA1 LYS 55 HG3 -0.04 -0.06 0.03 -0.04 1.46 1.34 1sjsA1 LYS 55 HD2 -0.03 -0.03 0.00 -0.04 1.69 1.59 1sjsA1 LYS 55 HD3 -0.04 0.01 -0.00 -0.04 1.68 1.61 1sjsA1 LYS 55 HE2 -0.03 -0.06 -0.01 -0.04 2.99 2.85 1sjsA1 LYS 55 HE3 -0.04 0.04 -0.03 -0.04 2.99 2.91 1sjsA1 ALA 56 H -0.23 0.57 0.01 -0.55 8.40 8.21 1sjsA1 ALA 56 HA -0.24 0.06 0.40 -0.75 4.34 3.81 1sjsA1 ALA 56 HB3 -0.66 -0.02 -0.02 -0.04 1.41 0.67 1sjsA1 TYR 57 H -0.29 0.56 -0.15 -0.55 8.29 7.86 1sjsA1 TYR 57 HA -0.11 0.21 0.90 -0.75 4.56 4.80 1sjsA1 TYR 57 HB2 -0.21 0.02 -0.03 -0.04 3.06 2.79 1sjsA1 TYR 57 HB3 -0.22 -0.04 0.05 -0.04 2.98 2.73 1sjsA1 TYR 57 HD2 -0.30 0.07 -0.07 -0.04 7.15 6.80 1sjsA1 TYR 57 HE2 -0.23 -0.01 -0.05 -0.04 6.85 6.52 1sjsA1 LYS 58 H -0.05 0.27 -0.33 -0.55 8.42 7.74 1sjsA1 LYS 58 HA -0.02 0.30 0.50 -0.75 4.32 4.35 1sjsA1 LYS 58 HB2 -0.01 0.02 -0.13 -0.04 1.87 1.70 1sjsA1 LYS 58 HB3 -0.01 -0.07 0.18 -0.04 1.79 1.84 1sjsA1 LYS 58 HG2 -0.02 -0.08 0.07 -0.04 1.46 1.39 1sjsA1 LYS 58 HG3 -0.04 0.29 0.06 -0.04 1.46 1.73 1sjsA1 LYS 58 HD2 -0.02 -0.00 -0.15 -0.04 1.69 1.48 1sjsA1 LYS 58 HD3 -0.02 -0.09 -0.01 -0.04 1.68 1.52 1sjsA1 LYS 58 HE2 -0.03 -0.07 0.03 -0.04 2.99 2.88 1sjsA1 LYS 58 HE3 -0.05 0.25 0.04 -0.04 2.99 3.18 1sjsA1 GLY 59 H 0.01 0.17 0.04 -0.55 8.43 8.10 1sjsA1 GLY 59 HA2 0.01 -0.00 0.35 -0.51 4.01 3.86 1sjsA1 GLY 59 HA3 -0.00 0.07 0.45 -0.51 4.01 4.02 1sjsA1 GLU 60 H -0.00 0.54 -0.54 -0.55 8.60 8.05 1sjsA1 GLU 60 HA -0.04 0.07 0.55 -0.75 4.29 4.11 1sjsA1 GLU 60 HB2 -0.05 0.20 0.11 -0.04 2.09 2.31 1sjsA1 GLU 60 HB3 -0.09 -0.09 0.12 -0.04 1.99 1.89 1sjsA1 GLU 60 HG2 -0.02 0.15 0.04 -0.04 2.34 2.47 1sjsA1 GLU 60 HG3 -0.04 -0.07 0.05 -0.04 2.34 2.24 1sjsA1 ARG 61 H -0.05 0.11 -0.37 -0.55 8.46 7.60 1sjsA1 ARG 61 HA -0.12 0.29 0.78 -0.75 4.34 4.53 1sjsA1 ARG 61 HB2 -0.40 -0.12 -0.07 -0.04 1.90 1.27 1sjsA1 ARG 61 HB3 -0.67 0.06 0.04 -0.04 1.80 1.19 1sjsA1 ARG 61 HG2 -0.46 0.07 0.08 -0.04 1.67 1.32 1sjsA1 ARG 61 HG3 -0.54 -0.09 -0.42 -0.04 1.67 0.58 1sjsA1 ARG 61 HD2 -2.46 -0.09 -0.08 -0.04 3.22 0.56 1sjsA1 ARG 61 HD3 -2.12 0.06 -0.04 -0.04 3.22 1.08 1sjsA1 LYS 62 H 0.09 0.72 0.34 -0.55 8.42 9.02 1sjsA1 LYS 62 HA 0.10 0.01 0.56 -0.75 4.32 4.24 1sjsA1 LYS 62 HB2 0.03 0.10 -0.26 -0.04 1.87 1.71 1sjsA1 LYS 62 HB3 0.03 -0.03 -0.11 -0.04 1.79 1.63 1sjsA1 LYS 62 HG2 0.02 0.10 -0.21 -0.04 1.46 1.33 1sjsA1 LYS 62 HG3 0.06 -0.04 0.08 -0.04 1.46 1.52 1sjsA1 LYS 62 HD2 0.03 0.02 -0.05 -0.04 1.69 1.65 1sjsA1 LYS 62 HD3 0.03 -0.04 -0.11 -0.04 1.68 1.52 1sjsA1 LYS 62 HE2 0.05 0.03 -0.04 -0.04 2.99 2.99 1sjsA1 LYS 62 HE3 0.06 -0.01 0.01 -0.04 2.99 3.01 1sjsA1 ILE 63 H -0.00 0.12 0.13 -0.55 8.25 7.95 1sjsA1 ILE 63 HA -0.18 0.35 0.90 -0.75 4.18 4.50 1sjsA1 ILE 63 HB -0.61 -0.08 0.06 -0.04 1.89 1.22 1sjsA1 ILE 63 HG12 -0.34 0.13 -0.12 -0.04 1.49 1.13 1sjsA1 ILE 63 HG13 0.13 -0.09 -0.23 -0.04 1.21 0.99 1sjsA1 ILE 63 HG23 -1.43 0.01 -0.22 -0.04 0.93 -0.75 1sjsA1 ILE 63 HD13 -0.32 -0.01 -0.12 -0.04 0.88 0.39 1sjsA1 SER 64 H -0.23 0.75 0.12 -0.55 8.46 8.56 1sjsA1 SER 64 HA -0.05 0.08 0.81 -0.75 4.49 4.57 1sjsA1 SER 64 HB2 -0.06 -0.02 0.10 -0.04 3.95 3.93 1sjsA1 SER 64 HB3 -0.01 0.00 0.04 -0.04 3.93 3.92 1sjsA1 TRP 65 H 0.06 0.18 -0.02 -0.55 7.97 7.63 1sjsA1 TRP 65 HA 0.06 0.24 0.55 -0.75 4.62 4.72 1sjsA1 TRP 65 HB2 0.03 -0.04 0.08 -0.04 3.23 3.26 1sjsA1 TRP 65 HB3 0.06 -0.02 -0.07 -0.04 3.23 3.15 1sjsA1 TRP 65 HD1 -0.03 0.01 0.03 -0.04 7.22 7.20 1sjsA1 TRP 65 HE1 -0.03 0.02 0.02 -0.04 10.20 10.16 1sjsA1 TRP 65 HE3 0.02 0.15 -0.11 -0.04 7.59 7.60 1sjsA1 TRP 65 HZ2 -0.05 -0.03 -0.06 -0.04 7.44 7.26 1sjsA1 TRP 65 HZ3 -0.04 0.03 -0.16 -0.04 7.13 6.92 1sjsA1 TRP 65 HH2 -0.08 -0.01 -0.11 -0.04 7.19 6.95 1sjsA1 MET 66 H 0.30 0.60 0.29 -0.55 8.47 9.12 1sjsA1 MET 66 HA 0.07 0.16 0.89 -0.75 4.52 4.88 1sjsA1 MET 66 HB2 -0.08 0.10 -0.10 -0.04 2.15 2.04 1sjsA1 MET 66 HB3 -0.12 -0.04 -0.02 -0.04 2.03 1.81 1sjsA1 MET 66 HG2 -0.13 -0.08 -0.40 -0.04 2.63 1.98 1sjsA1 MET 66 HG3 -0.07 0.16 -0.09 -0.04 2.56 2.52 1sjsA1 MET 66 HE3 -0.49 -0.02 -0.12 -0.04 2.10 1.42 1sjsA1 GLU 67 H -0.12 0.19 0.13 -0.55 8.60 8.25 1sjsA1 GLU 67 HA -0.91 0.23 0.97 -0.75 4.29 3.82 1sjsA1 GLU 67 HB2 -0.67 -0.02 0.06 -0.04 2.09 1.42 1sjsA1 GLU 67 HB3 -0.31 -0.01 0.17 -0.04 1.99 1.80 1sjsA1 GLU 67 HG2 -1.00 0.00 -0.24 -0.04 2.34 1.06 1sjsA1 GLU 67 HG3 -0.86 0.06 0.11 -0.04 2.34 1.61 1sjsA1 ILE 68 H -0.47 0.50 0.33 -0.55 8.25 8.06 1sjsA1 ILE 68 HA -0.31 0.16 0.80 -0.75 4.18 4.07 1sjsA1 ILE 68 HB -0.05 -0.09 0.06 -0.04 1.89 1.77 1sjsA1 ILE 68 HG12 -0.14 0.03 -0.12 -0.04 1.49 1.21 1sjsA1 ILE 68 HG13 -0.11 -0.08 -0.33 -0.04 1.21 0.65 1sjsA1 ILE 68 HG23 -0.09 0.02 -0.18 -0.04 0.93 0.64 1sjsA1 ILE 68 HD13 -0.01 0.02 -0.18 -0.04 0.88 0.67 1sjsA1 TYR 69 H 0.10 0.15 0.10 -0.55 8.29 8.09 1sjsA1 TYR 69 HA -0.02 0.18 1.11 -0.75 4.56 5.08 1sjsA1 TYR 69 HB2 0.17 0.01 -0.04 -0.04 3.06 3.16 1sjsA1 TYR 69 HB3 -0.01 -0.10 -0.15 -0.04 2.98 2.68 1sjsA1 TYR 69 HD2 -0.06 -0.11 -0.16 -0.04 7.15 6.78 1sjsA1 TYR 69 HE2 -0.12 0.06 -0.11 -0.04 6.85 6.64 1sjsA1 THR 70 H 0.15 0.24 0.15 -0.55 8.28 8.27 1sjsA1 THR 70 HA 0.15 0.30 0.67 -0.75 4.39 4.75 1sjsA1 THR 70 HB 0.08 -0.08 -0.06 -0.04 4.32 4.23 1sjsA1 THR 70 HG23 0.12 -0.01 -0.01 -0.04 1.22 1.27 1sjsA1 GLY 71 H 0.24 0.73 0.34 -0.55 8.43 9.20 1sjsA1 GLY 71 HA2 0.61 0.12 0.42 -0.51 4.01 4.65 1sjsA1 GLY 71 HA3 0.23 0.02 0.70 -0.51 4.01 4.45 1sjsA1 GLU 72 H 0.27 0.09 0.23 -0.55 8.60 8.64 1sjsA1 GLU 72 HA -0.39 0.12 0.38 -0.75 4.29 3.64 1sjsA1 GLU 72 HB2 0.18 -0.05 0.21 -0.04 2.09 2.39 1sjsA1 GLU 72 HB3 0.05 -0.01 0.13 -0.04 1.99 2.11 1sjsA1 GLU 72 HG2 0.04 0.00 0.03 -0.04 2.34 2.38 1sjsA1 GLU 72 HG3 -0.05 0.06 -0.03 -0.04 2.34 2.28 1sjsA1 LYS 73 H 0.01 0.08 -0.22 -0.55 8.42 7.74 1sjsA1 LYS 73 HA -0.09 0.10 0.37 -0.75 4.32 3.95 1sjsA1 LYS 73 HB2 0.04 -0.02 0.04 -0.04 1.87 1.90 1sjsA1 LYS 73 HB3 0.13 -0.01 -0.03 -0.04 1.79 1.83 1sjsA1 LYS 73 HG2 0.05 0.05 -0.14 -0.04 1.46 1.38 1sjsA1 LYS 73 HG3 -0.03 0.03 0.02 -0.04 1.46 1.43 1sjsA1 LYS 73 HD2 0.07 -0.02 -0.02 -0.04 1.69 1.69 1sjsA1 LYS 73 HD3 0.19 -0.02 -0.03 -0.04 1.68 1.78 1sjsA1 LYS 73 HE2 0.27 0.05 -0.05 -0.04 2.99 3.22 1sjsA1 LYS 73 HE3 0.04 0.01 -0.03 -0.04 2.99 2.97 1sjsA1 SER 74 H -0.04 0.27 -0.50 -0.55 8.46 7.64 1sjsA1 SER 74 HA -0.11 0.03 0.24 -0.75 4.49 3.89 1sjsA1 SER 74 HB2 0.12 -0.23 -0.22 -0.04 3.95 3.58 1sjsA1 SER 74 HB3 -0.07 0.18 0.05 -0.04 3.93 4.05 1sjsA1 THR 75 H -0.38 0.29 -0.34 -0.55 8.28 7.30 1sjsA1 THR 75 HA -0.29 -0.09 0.23 -0.75 4.39 3.48 1sjsA1 THR 75 HB -0.45 0.22 0.19 -0.04 4.32 4.24 1sjsA1 THR 75 HG23 -0.24 -0.01 -0.11 -0.04 1.22 0.82 1sjsA1 GLN 76 H -0.22 0.26 -0.08 -0.55 8.47 7.89 1sjsA1 GLN 76 HA -0.15 0.10 0.30 -0.75 4.36 3.85 1sjsA1 GLN 76 HB2 -0.12 0.00 0.13 -0.04 2.15 2.12 1sjsA1 GLN 76 HB3 -0.13 -0.06 0.10 -0.04 2.02 1.88 1sjsA1 GLN 76 HG2 -0.18 0.11 0.11 -0.04 2.40 2.40 1sjsA1 GLN 76 HG3 -0.19 0.05 -0.18 -0.04 2.39 2.04 1sjsA1 GLN 76 HE21 -0.05 -0.04 -0.01 -0.04 6.97 6.83 1sjsA1 GLN 76 HE22 -0.08 0.05 -0.01 -0.04 7.69 7.60 1sjsA1 VAL 77 H -0.32 0.09 -0.88 -0.55 8.24 6.58 1sjsA1 VAL 77 HA -0.38 0.18 0.91 -0.75 4.13 4.09 1sjsA1 VAL 77 HB -0.92 -0.03 0.04 -0.04 2.12 1.17 1sjsA1 VAL 77 HG13 -1.22 -0.01 -0.07 -0.04 0.97 -0.38 1sjsA1 VAL 77 HG23 -0.76 0.00 -0.13 -0.04 0.95 0.02 1sjsA1 TYR 78 H -0.19 0.43 0.15 -0.55 8.29 8.13 1sjsA1 TYR 78 HA -0.10 0.30 1.14 -0.75 4.56 5.15 1sjsA1 TYR 78 HB2 -0.11 0.09 0.08 -0.04 3.06 3.08 1sjsA1 TYR 78 HB3 -0.07 -0.11 0.01 -0.04 2.98 2.78 1sjsA1 TYR 78 HD2 -0.06 0.08 0.01 -0.04 7.15 7.14 1sjsA1 TYR 78 HE2 0.06 0.00 0.02 -0.04 6.85 6.89 1sjsA1 GLY 79 H -0.07 0.40 0.19 -0.55 8.43 8.40 1sjsA1 GLY 79 HA2 -0.03 0.12 0.37 -0.51 4.01 3.96 1sjsA1 GLY 79 HA3 -0.02 -0.11 0.49 -0.51 4.01 3.87 1sjsA1 GLN 80 H -0.05 -0.09 0.10 -0.55 8.47 7.89 1sjsA1 GLN 80 HA -0.12 0.23 0.73 -0.75 4.36 4.44 1sjsA1 GLN 80 HB2 -0.00 -0.09 0.09 -0.04 2.15 2.10 1sjsA1 GLN 80 HB3 0.01 0.02 -0.00 -0.04 2.02 2.01 1sjsA1 GLN 80 HG2 -0.04 0.05 0.07 -0.04 2.40 2.45 1sjsA1 GLN 80 HG3 -0.03 0.07 -0.32 -0.04 2.39 2.07 1sjsA1 GLN 80 HE21 -0.00 -0.01 -0.02 -0.04 6.97 6.90 1sjsA1 GLN 80 HE22 -0.01 0.05 -0.02 -0.04 7.69 7.66 1sjsA1 ASP 81 H 0.02 0.16 0.14 -0.55 8.40 8.17 1sjsA1 ASP 81 HA 0.29 0.18 0.57 -0.75 4.63 4.92 1sjsA1 VAL 82 H -0.06 -0.04 -0.43 -0.55 8.24 7.16 1sjsA1 VAL 82 HA 0.07 0.10 0.52 -0.75 4.13 4.06 1sjsA1 VAL 82 HB -0.00 0.04 -0.04 -0.04 2.12 2.07 1sjsA1 VAL 82 HG13 -0.01 -0.03 -0.14 -0.04 0.97 0.74 1sjsA1 VAL 82 HG23 -0.02 0.02 -0.19 -0.04 0.95 0.72 1sjsA1 TRP 83 H 0.34 0.34 0.10 -0.55 7.97 8.21 1sjsA1 TRP 83 HA 0.05 0.16 0.65 -0.75 4.62 4.72 1sjsA1 TRP 83 HB2 0.02 0.04 0.11 -0.04 3.23 3.36 1sjsA1 TRP 83 HB3 0.02 -0.10 0.05 -0.04 3.23 3.17 1sjsA1 TRP 83 HD1 0.01 0.28 -0.03 -0.04 7.22 7.44 1sjsA1 TRP 83 HE1 0.01 0.05 0.01 -0.04 10.20 10.23 1sjsA1 TRP 83 HE3 0.02 -0.16 0.02 -0.04 7.59 7.43 1sjsA1 TRP 83 HZ2 0.01 0.06 -0.02 -0.04 7.44 7.45 1sjsA1 TRP 83 HZ3 0.02 -0.18 -0.02 -0.04 7.13 6.91 1sjsA1 TRP 83 HH2 0.01 -0.00 -0.03 -0.04 7.19 7.12 1sjsA1 LEU 84 H 0.19 0.13 -0.08 -0.55 8.37 8.06 1sjsA1 LEU 84 HA 0.12 0.24 0.87 -0.75 4.35 4.83 1sjsA1 LEU 84 HB2 0.12 -0.05 -0.09 -0.04 1.64 1.59 1sjsA1 LEU 84 HB3 0.10 -0.02 0.13 -0.04 1.64 1.81 1sjsA1 LEU 84 HG 0.05 0.00 -0.19 -0.04 1.64 1.47 1sjsA1 LEU 84 HD13 0.07 0.03 -0.04 -0.04 0.93 0.94 1sjsA1 LEU 84 HD23 0.04 0.01 -0.10 -0.04 0.89 0.80 1sjsA1 PRO 85 HA -0.07 0.04 0.55 -0.51 4.44 4.45 1sjsA1 PRO 85 HB2 -0.29 -0.07 -0.01 -0.04 2.28 1.87 1sjsA1 PRO 85 HB3 -0.35 0.11 0.02 -0.04 2.02 1.76 1sjsA1 PRO 85 HG2 0.09 -0.01 0.13 -0.04 2.03 2.20 1sjsA1 PRO 85 HG3 0.29 0.08 -0.04 -0.04 2.03 2.31 1sjsA1 PRO 85 HD2 0.13 0.24 0.10 -0.04 3.68 4.10 1sjsA1 PRO 85 HD3 0.12 0.14 -0.41 -0.04 3.65 3.46 1sjsA1 ALA 86 H -0.05 0.20 0.19 -0.55 8.40 8.19 1sjsA1 ALA 86 HA -0.00 0.10 0.35 -0.75 4.34 4.03 1sjsA1 ALA 86 HB3 -0.02 0.04 0.11 -0.04 1.41 1.49 1sjsA1 GLU 87 H -0.08 0.11 -0.24 -0.55 8.60 7.84 1sjsA1 GLU 87 HA -0.00 0.09 0.36 -0.75 4.29 3.98 1sjsA1 GLU 87 HB2 0.01 0.07 0.05 -0.04 2.09 2.17 1sjsA1 GLU 87 HB3 -0.05 0.03 0.06 -0.04 1.99 1.98 1sjsA1 GLU 87 HG2 -0.22 0.04 -0.03 -0.04 2.34 2.09 1sjsA1 GLU 87 HG3 -0.08 -0.06 -0.12 -0.04 2.34 2.03 1sjsA1 THR 88 H -0.00 0.43 -0.44 -0.55 8.28 7.72 1sjsA1 THR 88 HA 0.04 0.04 0.40 -0.75 4.39 4.12 1sjsA1 THR 88 HB 0.05 0.23 0.12 -0.04 4.32 4.67 1sjsA1 THR 88 HG23 0.04 -0.01 -0.20 -0.04 1.22 1.01 1sjsA1 LEU 89 H 0.02 0.27 -0.17 -0.55 8.37 7.95 1sjsA1 LEU 89 HA 0.03 0.04 0.29 -0.75 4.35 3.95 1sjsA1 LEU 89 HB2 0.02 0.16 0.15 -0.04 1.64 1.93 1sjsA1 LEU 89 HB3 0.02 0.02 -0.03 -0.04 1.64 1.62 1sjsA1 LEU 89 HG 0.02 -0.02 -0.06 -0.04 1.64 1.55 1sjsA1 LEU 89 HD13 0.02 -0.01 -0.04 -0.04 0.93 0.86 1sjsA1 LEU 89 HD23 0.02 -0.00 -0.10 -0.04 0.89 0.77 1sjsA1 ASP 90 H 0.02 0.37 -0.17 -0.55 8.40 8.08 1sjsA1 ASP 90 HA 0.03 0.02 0.27 -0.75 4.63 4.19 1sjsA1 ASP 90 HB2 0.04 0.13 0.13 -0.04 2.71 2.96 1sjsA1 ASP 90 HB3 0.04 0.01 -0.01 -0.04 2.70 2.70 1sjsA1 LEU 91 H 0.06 0.45 -0.29 -0.55 8.37 8.05 1sjsA1 LEU 91 HA 0.22 0.03 0.41 -0.75 4.35 4.26 1sjsA1 LEU 91 HB2 0.05 0.05 0.10 -0.04 1.64 1.79 1sjsA1 LEU 91 HB3 0.06 0.00 -0.03 -0.04 1.64 1.63 1sjsA1 LEU 91 HG 0.08 0.11 0.05 -0.04 1.64 1.84 1sjsA1 LEU 91 HD13 0.02 -0.03 -0.08 -0.04 0.93 0.79 1sjsA1 LEU 91 HD23 0.17 0.00 -0.05 -0.04 0.89 0.97 1sjsA1 ILE 92 H 0.07 0.43 -0.22 -0.55 8.25 7.97 1sjsA1 ILE 92 HA 0.10 0.10 0.29 -0.75 4.18 3.91 1sjsA1 ILE 92 HB 0.04 0.05 0.04 -0.04 1.89 1.97 1sjsA1 ILE 92 HG12 0.05 -0.00 -0.16 -0.04 1.49 1.33 1sjsA1 ILE 92 HG13 0.04 0.19 -0.06 -0.04 1.21 1.34 1sjsA1 ILE 92 HG23 0.04 -0.00 -0.29 -0.04 0.93 0.63 1sjsA1 ILE 92 HD13 0.03 -0.04 -0.19 -0.04 0.88 0.63 1sjsA1 ARG 93 H 0.05 0.44 -0.15 -0.55 8.46 8.25 1sjsA1 ARG 93 HA 0.03 0.06 0.26 -0.75 4.34 3.95 1sjsA1 ARG 93 HB2 0.02 0.06 0.08 -0.04 1.90 2.02 1sjsA1 ARG 93 HB3 0.02 -0.04 -0.02 -0.04 1.80 1.72 1sjsA1 ARG 93 HG2 0.02 -0.05 -0.05 -0.04 1.67 1.55 1sjsA1 ARG 93 HG3 0.03 0.18 0.04 -0.04 1.67 1.88 1sjsA1 ARG 93 HD2 0.02 -0.10 -0.28 -0.04 3.22 2.82 1sjsA1 ARG 93 HD3 0.02 -0.01 -0.08 -0.04 3.22 3.10 1sjsA1 GLU 94 H 0.05 0.50 -0.09 -0.55 8.60 8.51 1sjsA1 GLU 94 HA -0.08 0.01 0.44 -0.75 4.29 3.91 1sjsA1 GLU 94 HB2 -0.01 -0.03 0.11 -0.04 2.09 2.12 1sjsA1 GLU 94 HB3 0.05 0.02 0.11 -0.04 1.99 2.14 1sjsA1 GLU 94 HG2 -0.64 0.05 -0.16 -0.04 2.34 1.55 1sjsA1 GLU 94 HG3 -0.18 -0.04 0.05 -0.04 2.34 2.13 1sjsA1 TYR 95 H 0.20 0.46 -0.22 -0.55 8.29 8.18 1sjsA1 TYR 95 HA 0.00 0.12 0.90 -0.75 4.56 4.82 1sjsA1 TYR 95 HB2 0.01 0.12 0.16 -0.04 3.06 3.31 1sjsA1 TYR 95 HB3 -0.00 0.09 0.30 -0.04 2.98 3.32 1sjsA1 TYR 95 HD2 -0.00 0.16 0.13 -0.04 7.15 7.40 1sjsA1 TYR 95 HE2 0.01 -0.06 -0.05 -0.04 6.85 6.71 1sjsA1 ARG 96 H 0.05 0.23 -0.48 -0.55 8.46 7.71 1sjsA1 ARG 96 HA 0.06 0.11 0.52 -0.75 4.34 4.27 1sjsA1 ARG 96 HB2 0.06 0.08 0.11 -0.04 1.90 2.10 1sjsA1 ARG 96 HB3 0.08 -0.10 -0.02 -0.04 1.80 1.72 1sjsA1 ARG 96 HG2 -0.01 0.09 -0.32 -0.04 1.67 1.39 1sjsA1 ARG 96 HG3 0.01 -0.09 -0.26 -0.04 1.67 1.29 1sjsA1 ARG 96 HD2 0.04 -0.04 0.04 -0.04 3.22 3.21 1sjsA1 ARG 96 HD3 0.02 0.23 0.17 -0.04 3.22 3.60 1sjsA1 VAL 97 H 0.09 0.63 0.27 -0.55 8.24 8.68 1sjsA1 VAL 97 HA 0.13 0.25 1.23 -0.75 4.13 4.99 1sjsA1 VAL 97 HB 0.11 -0.05 0.05 -0.04 2.12 2.20 1sjsA1 VAL 97 HG13 0.19 -0.01 -0.08 -0.04 0.97 1.03 1sjsA1 VAL 97 HG23 -0.02 0.01 0.06 -0.04 0.95 0.95 1sjsA1 ALA 98 H 0.19 0.48 0.41 -0.55 8.40 8.94 1sjsA1 ALA 98 HA 0.14 0.31 0.72 -0.75 4.34 4.76 1sjsA1 ALA 98 HB3 0.09 -0.03 -0.12 -0.04 1.41 1.31 1sjsA1 ILE 99 H 0.19 0.46 0.30 -0.55 8.25 8.65 1sjsA1 ILE 99 HA 0.18 0.36 0.96 -0.75 4.18 4.93 1sjsA1 ILE 99 HB 0.18 0.03 -0.14 -0.04 1.89 1.92 1sjsA1 ILE 99 HG12 0.07 -0.04 -0.20 -0.04 1.49 1.28 1sjsA1 ILE 99 HG13 0.15 0.08 -0.14 -0.04 1.21 1.26 1sjsA1 ILE 99 HG23 0.21 0.00 -0.05 -0.04 0.93 1.05 1sjsA1 ILE 99 HD13 0.06 0.01 -0.18 -0.04 0.88 0.72 1sjsA1 LYS 100 H 0.07 0.71 0.41 -0.55 8.42 9.06 1sjsA1 LYS 100 HA 0.07 0.23 1.07 -0.75 4.32 4.94 1sjsA1 LYS 100 HB2 0.03 -0.05 0.04 -0.04 1.87 1.86 1sjsA1 LYS 100 HB3 0.04 -0.04 -0.15 -0.04 1.79 1.60 1sjsA1 LYS 100 HG2 0.02 0.11 -0.11 -0.04 1.46 1.43 1sjsA1 LYS 100 HG3 0.00 0.00 -0.14 -0.04 1.46 1.28 1sjsA1 LYS 100 HD2 0.02 -0.05 -0.14 -0.04 1.69 1.48 1sjsA1 LYS 100 HD3 0.02 -0.02 -0.16 -0.04 1.68 1.47 1sjsA1 LYS 100 HE2 -0.00 -0.08 -0.14 -0.04 2.99 2.73 1sjsA1 LYS 100 HE3 -0.02 0.08 -0.20 -0.04 2.99 2.81 1sjsA1 GLY 101 H 0.04 0.31 -0.05 -0.55 8.43 8.19 1sjsA1 GLY 101 HA2 -0.00 0.04 0.76 -0.51 4.01 4.30 1sjsA1 GLY 101 HA3 0.04 0.24 0.36 -0.51 4.01 4.14 1sjsA1 PRO 102 HA -0.01 0.17 0.45 -0.51 4.44 4.54 1sjsA1 PRO 102 HB2 0.10 -0.17 -0.30 -0.04 2.28 1.87 1sjsA1 PRO 102 HB3 0.07 0.32 -0.12 -0.04 2.02 2.25 1sjsA1 PRO 102 HG2 0.12 0.11 0.08 -0.04 2.03 2.30 1sjsA1 PRO 102 HG3 0.30 0.07 -0.02 -0.04 2.03 2.34 1sjsA1 PRO 102 HD2 0.10 0.09 0.26 -0.04 3.68 4.09 1sjsA1 PRO 102 HD3 0.06 0.12 0.14 -0.04 3.65 3.93 1sjsA1 LEU 103 H 0.03 0.24 0.19 -0.55 8.37 8.28 1sjsA1 LEU 103 HA 0.08 0.01 0.98 -0.75 4.35 4.67 1sjsA1 LEU 103 HB2 0.04 -0.00 0.02 -0.04 1.64 1.66 1sjsA1 LEU 103 HB3 0.08 -0.04 -0.05 -0.04 1.64 1.59 1sjsA1 LEU 103 HG 0.04 0.22 -0.26 -0.04 1.64 1.60 1sjsA1 LEU 103 HD13 0.05 -0.00 -0.16 -0.04 0.93 0.78 1sjsA1 LEU 103 HD23 0.09 -0.03 -0.09 -0.04 0.89 0.82 1sjsA1 THR 104 H 0.14 0.11 0.20 -0.55 8.28 8.18 1sjsA1 THR 104 HA 0.04 0.16 0.91 -0.75 4.39 4.74 1sjsA1 THR 104 HB 0.20 -0.08 0.15 -0.04 4.32 4.55 1sjsA1 THR 104 HG23 0.05 0.06 -0.06 -0.04 1.22 1.23 1sjsA1 THR 105 H -0.04 0.15 0.17 -0.55 8.28 8.01 1sjsA1 THR 105 HA -0.18 0.10 0.56 -0.75 4.39 4.12 1sjsA1 THR 105 HB -0.08 -0.06 0.14 -0.04 4.32 4.28 1sjsA1 THR 105 HG23 -0.07 -0.00 0.09 -0.04 1.22 1.19 1sjsA1 PRO 106 HA -0.70 0.08 0.54 -0.51 4.44 3.84 1sjsA1 PRO 106 HB2 -0.77 0.03 0.12 -0.04 2.28 1.63 1sjsA1 PRO 106 HB3 -2.75 0.04 0.11 -0.04 2.02 -0.62 1sjsA1 PRO 106 HG2 -0.51 0.07 -0.10 -0.04 2.03 1.45 1sjsA1 PRO 106 HG3 -0.99 -0.05 0.13 -0.04 2.03 1.08 1sjsA1 PRO 106 HD2 -0.38 0.09 0.21 -0.04 3.68 3.56 1sjsA1 PRO 106 HD3 -0.87 0.12 0.18 -0.04 3.65 3.04 1sjsA1 VAL 107 H -0.18 0.37 0.13 -0.55 8.24 8.01 1sjsA1 VAL 107 HA -0.12 0.03 0.25 -0.75 4.13 3.54 1sjsA1 VAL 107 HB -0.08 0.03 0.11 -0.04 2.12 2.14 1sjsA1 VAL 107 HG13 -0.04 0.00 -0.08 -0.04 0.97 0.81 1sjsA1 VAL 107 HG23 -0.05 -0.00 0.05 -0.04 0.95 0.91 1sjsA1 GLY 108 H -0.06 0.11 0.11 -0.55 8.43 8.04 1sjsA1 GLY 108 HA2 -0.04 0.02 0.36 -0.51 4.01 3.85 1sjsA1 GLY 108 HA3 -0.04 0.09 0.61 -0.51 4.01 4.16 1sjsA1 GLY 109 H -0.04 0.20 0.07 -0.55 8.43 8.12 1sjsA1 GLY 109 HA2 -0.04 0.18 0.74 -0.51 4.01 4.37 1sjsA1 GLY 109 HA3 -0.02 -0.02 0.36 -0.51 4.01 3.82 1sjsA1 GLY 110 H -0.11 0.27 -0.38 -0.55 8.43 7.66 1sjsA1 GLY 110 HA2 -0.12 0.13 0.84 -0.51 4.01 4.35 1sjsA1 GLY 110 HA3 -0.29 0.09 0.26 -0.51 4.01 3.56 1sjsA1 ILE 111 H -0.25 0.09 0.12 -0.55 8.25 7.66 1sjsA1 ILE 111 HA -0.08 0.05 0.41 -0.75 4.18 3.80 1sjsA1 ILE 111 HB -0.03 0.04 0.10 -0.04 1.89 1.95 1sjsA1 ILE 111 HG12 -0.05 0.06 -0.52 -0.04 1.49 0.94 1sjsA1 ILE 111 HG13 -0.03 0.04 -0.05 -0.04 1.21 1.13 1sjsA1 ILE 111 HG23 -0.15 -0.03 0.08 -0.04 0.93 0.78 1sjsA1 ILE 111 HD13 0.02 -0.01 -0.06 -0.04 0.88 0.79 1sjsA1 ARG 112 H -0.07 0.14 0.18 -0.55 8.46 8.16 1sjsA1 ARG 112 HA -0.10 -0.02 0.39 -0.75 4.34 3.86 1sjsA1 ARG 112 HB2 -0.05 -0.02 0.03 -0.04 1.90 1.82 1sjsA1 ARG 112 HB3 -0.06 0.07 0.14 -0.04 1.80 1.91 1sjsA1 ARG 112 HG2 -0.04 -0.01 0.10 -0.04 1.67 1.68 1sjsA1 ARG 112 HG3 -0.04 0.01 0.06 -0.04 1.67 1.66 1sjsA1 ARG 112 HD2 -0.04 -0.01 -0.02 -0.04 3.22 3.11 1sjsA1 ARG 112 HD3 -0.04 0.02 0.02 -0.04 3.22 3.18 1sjsA1 SER 113 H -0.09 0.09 0.14 -0.55 8.46 8.05 1sjsA1 SER 113 HA -0.06 -0.08 0.40 -0.75 4.49 4.00 1sjsA1 SER 113 HB2 -0.04 0.06 -0.02 -0.04 3.95 3.90 1sjsA1 SER 113 HB3 -0.03 -0.01 0.04 -0.04 3.93 3.88 1sjsA1 LEU 114 H -0.03 0.13 0.00 -0.55 8.37 7.93 1sjsA1 LEU 114 HA 0.01 0.13 0.25 -0.75 4.35 3.98 1sjsA1 LEU 114 HB2 0.05 -0.05 -0.01 -0.04 1.64 1.59 1sjsA1 LEU 114 HB3 0.07 0.06 -0.04 -0.04 1.64 1.69 1sjsA1 LEU 114 HG -0.00 0.01 0.02 -0.04 1.64 1.63 1sjsA1 LEU 114 HD13 0.25 -0.01 -0.00 -0.04 0.93 1.13 1sjsA1 LEU 114 HD23 0.14 0.02 -0.11 -0.04 0.89 0.89 1sjsA1 ASN 115 H -0.00 0.02 -0.34 -0.55 8.53 7.67 1sjsA1 ASN 115 HA 0.00 0.11 0.30 -0.75 4.76 4.42 1sjsA1 ASN 115 HB2 -0.01 -0.05 -0.01 -0.04 2.88 2.77 1sjsA1 ASN 115 HB3 -0.01 0.11 -0.08 -0.04 2.79 2.77 1sjsA1 ASN 115 HD21 -0.01 0.04 -0.03 -0.04 7.03 6.99 1sjsA1 ASN 115 HD22 -0.01 0.05 -0.06 -0.04 7.74 7.68 1sjsA1 VAL 116 H -0.01 0.24 -0.21 -0.55 8.24 7.71 1sjsA1 VAL 116 HA -0.01 0.09 0.40 -0.75 4.13 3.86 1sjsA1 VAL 116 HB -0.02 -0.07 0.04 -0.04 2.12 2.03 1sjsA1 VAL 116 HG13 -0.02 0.12 -0.06 -0.04 0.97 0.97 1sjsA1 VAL 116 HG23 -0.01 0.01 -0.01 -0.04 0.95 0.90 1sjsA1 ALA 117 H -0.00 0.28 -0.31 -0.55 8.40 7.82 1sjsA1 ALA 117 HA 0.00 0.05 0.39 -0.75 4.34 4.03 1sjsA1 ALA 117 HB3 0.01 0.04 0.05 -0.04 1.41 1.47 1sjsA1 LEU 118 H 0.01 0.48 -0.12 -0.55 8.37 8.20 1sjsA1 LEU 118 HA 0.01 0.02 0.34 -0.75 4.35 3.98 1sjsA1 LEU 118 HB2 0.00 0.08 0.10 -0.04 1.64 1.78 1sjsA1 LEU 118 HB3 0.00 0.03 -0.10 -0.04 1.64 1.53 1sjsA1 LEU 118 HG 0.03 0.05 -0.02 -0.04 1.64 1.65 1sjsA1 LEU 118 HD13 0.02 -0.03 -0.17 -0.04 0.93 0.71 1sjsA1 LEU 118 HD23 0.03 -0.00 -0.12 -0.04 0.89 0.76 1sjsA1 ARG 119 H -0.00 0.54 -0.12 -0.55 8.46 8.32 1sjsA1 ARG 119 HA -0.02 0.02 0.29 -0.75 4.34 3.88 1sjsA1 ARG 119 HB2 -0.02 -0.01 0.05 -0.04 1.90 1.88 1sjsA1 ARG 119 HB3 -0.01 0.01 0.13 -0.04 1.80 1.90 1sjsA1 ARG 119 HG2 0.00 -0.04 -0.25 -0.04 1.67 1.35 1sjsA1 ARG 119 HG3 -0.02 0.04 -0.04 -0.04 1.67 1.61 1sjsA1 ARG 119 HD2 0.01 -0.08 -0.06 -0.04 3.22 3.05 1sjsA1 ARG 119 HD3 0.01 0.01 -0.07 -0.04 3.22 3.13 1sjsA1 GLN 120 H 0.01 0.55 -0.24 -0.55 8.47 8.24 1sjsA1 GLN 120 HA 0.02 0.05 0.47 -0.75 4.36 4.15 1sjsA1 GLN 120 HB2 0.01 0.07 0.14 -0.04 2.15 2.33 1sjsA1 GLN 120 HB3 0.01 -0.05 0.00 -0.04 2.02 1.94 1sjsA1 GLN 120 HG2 0.01 -0.02 -0.01 -0.04 2.40 2.34 1sjsA1 GLN 120 HG3 0.01 0.07 0.06 -0.04 2.39 2.49 1sjsA1 GLN 120 HE21 -0.01 -0.03 -0.03 -0.04 6.97 6.86 1sjsA1 GLN 120 HE22 0.00 0.02 -0.02 -0.04 7.69 7.65 1sjsA1 GLU 121 H 0.01 0.57 -0.08 -0.55 8.60 8.55 1sjsA1 GLU 121 HA 0.01 0.04 0.45 -0.75 4.29 4.04 1sjsA1 GLU 121 HB2 0.02 0.12 0.13 -0.04 2.09 2.31 1sjsA1 GLU 121 HB3 0.02 -0.06 0.01 -0.04 1.99 1.92 1sjsA1 GLU 121 HG2 0.01 -0.04 0.03 -0.04 2.34 2.29 1sjsA1 GLU 121 HG3 0.01 0.11 0.11 -0.04 2.34 2.53 1sjsA1 LEU 122 H 0.01 0.51 -0.26 -0.55 8.37 8.09 1sjsA1 LEU 122 HA 0.02 0.12 0.61 -0.75 4.35 4.35 1sjsA1 LEU 122 HB2 0.00 0.07 -0.08 -0.04 1.64 1.58 1sjsA1 LEU 122 HB3 0.01 -0.04 0.01 -0.04 1.64 1.58 1sjsA1 LEU 122 HG 0.01 0.01 -0.02 -0.04 1.64 1.60 1sjsA1 LEU 122 HD13 0.01 -0.02 -0.16 -0.04 0.93 0.72 1sjsA1 LEU 122 HD23 0.02 -0.01 -0.11 -0.04 0.89 0.75 1sjsA1 ASP 123 H 0.03 0.26 -0.73 -0.55 8.40 7.40 1sjsA1 ASP 123 HA 0.06 0.09 0.26 -0.75 4.63 4.29 1sjsA1 ASP 123 HB2 0.05 0.07 -0.10 -0.04 2.71 2.69 1sjsA1 ASP 123 HB3 0.09 -0.01 0.08 -0.04 2.70 2.81 1sjsA1 LEU 124 H 0.02 0.61 -0.16 -0.55 8.37 8.30 1sjsA1 LEU 124 HA -0.09 0.08 0.19 -0.75 4.35 3.77 1sjsA1 LEU 124 HB2 -0.05 -0.07 0.09 -0.04 1.64 1.57 1sjsA1 LEU 124 HB3 -0.12 -0.08 -0.32 -0.04 1.64 1.09 1sjsA1 LEU 124 HG -0.02 -0.01 -0.26 -0.04 1.64 1.30 1sjsA1 LEU 124 HD13 -0.06 -0.02 -0.18 -0.04 0.93 0.62 1sjsA1 LEU 124 HD23 -0.07 0.02 -0.25 -0.04 0.89 0.56 1sjsA1 TYR 125 H 0.01 0.36 0.18 -0.55 8.29 8.28 1sjsA1 TYR 125 HA 0.00 0.07 0.39 -0.75 4.56 4.27 1sjsA1 TYR 125 HB2 0.02 -0.21 0.13 -0.04 3.06 2.96 1sjsA1 TYR 125 HB3 0.01 0.03 0.02 -0.04 2.98 3.00 1sjsA1 TYR 125 HD2 0.03 0.08 0.02 -0.04 7.15 7.24 1sjsA1 TYR 125 HE2 0.04 -0.02 -0.17 -0.04 6.85 6.66 1sjsA1 ILE 126 H -0.35 0.53 -0.11 -0.55 8.25 7.78 1sjsA1 ILE 126 HA -0.03 0.19 1.16 -0.75 4.18 4.75 1sjsA1 ILE 126 HB -0.26 -0.01 0.13 -0.04 1.89 1.70 1sjsA1 ILE 126 HG12 0.10 -0.05 -0.13 -0.04 1.49 1.36 1sjsA1 ILE 126 HG13 -0.83 -0.09 -0.21 -0.04 1.21 0.03 1sjsA1 ILE 126 HG23 -0.07 -0.01 -0.29 -0.04 0.93 0.53 1sjsA1 ILE 126 HD13 0.03 0.03 -0.10 -0.04 0.88 0.79 1sjsA1 CYS 127 H -0.07 0.65 0.26 -0.55 8.50 8.79 1sjsA1 CYS 127 HA -0.14 0.29 0.99 -0.75 4.58 4.97 1sjsA1 CYS 127 HB2 -0.05 -0.03 -0.03 -0.04 2.97 2.82 1sjsA1 CYS 127 HB3 -0.07 -0.10 0.10 -0.04 2.97 2.87 1sjsA1 LEU 128 H -0.22 0.75 0.31 -0.55 8.37 8.66 1sjsA1 LEU 128 HA -0.45 0.34 1.02 -0.75 4.35 4.51 1sjsA1 LEU 128 HB2 -0.54 -0.03 -0.11 -0.04 1.64 0.92 1sjsA1 LEU 128 HB3 -0.29 -0.04 0.10 -0.04 1.64 1.38 1sjsA1 LEU 128 HG -0.26 -0.01 -0.24 -0.04 1.64 1.09 1sjsA1 LEU 128 HD13 -1.12 0.02 -0.16 -0.04 0.93 -0.38 1sjsA1 LEU 128 HD23 -0.20 0.00 -0.13 -0.04 0.89 0.52 1sjsA1 ARG 129 H -0.19 0.55 0.18 -0.55 8.46 8.44 1sjsA1 ARG 129 HA -0.05 0.32 1.02 -0.75 4.34 4.87 1sjsA1 ARG 129 HB2 -0.03 -0.11 0.15 -0.04 1.90 1.86 1sjsA1 ARG 129 HB3 -0.00 0.07 0.02 -0.04 1.80 1.84 1sjsA1 ARG 129 HG2 -0.06 -0.09 -0.42 -0.04 1.67 1.05 1sjsA1 ARG 129 HG3 -0.01 -0.08 -0.09 -0.04 1.67 1.44 1sjsA1 ARG 129 HD2 -0.02 0.39 0.20 -0.04 3.22 3.75 1sjsA1 ARG 129 HD3 -0.04 -0.11 -0.03 -0.04 3.22 3.00 1sjsA1 PRO 130 HA 0.03 0.08 0.73 -0.51 4.44 4.77 1sjsA1 PRO 130 HB2 0.10 0.06 -0.07 -0.04 2.28 2.34 1sjsA1 PRO 130 HB3 0.07 0.01 0.02 -0.04 2.02 2.07 1sjsA1 PRO 130 HG2 0.08 0.04 0.06 -0.04 2.03 2.17 1sjsA1 PRO 130 HG3 0.09 0.03 -0.04 -0.04 2.03 2.06 1sjsA1 PRO 130 HD2 0.00 0.20 -0.01 -0.04 3.68 3.83 1sjsA1 PRO 130 HD3 -0.04 0.07 -0.21 -0.04 3.65 3.43 1sjsA1 VAL 131 H 0.07 0.70 0.25 -0.55 8.24 8.71 1sjsA1 VAL 131 HA 0.10 0.19 0.93 -0.75 4.13 4.60 1sjsA1 VAL 131 HB 0.07 -0.08 0.04 -0.04 2.12 2.11 1sjsA1 VAL 131 HG13 0.08 -0.03 -0.33 -0.04 0.97 0.66 1sjsA1 VAL 131 HG23 0.06 0.02 -0.27 -0.04 0.95 0.72 1sjsA1 ARG 132 H 0.14 0.30 0.10 -0.55 8.46 8.45 1sjsA1 ARG 132 HA 0.06 0.25 0.53 -0.75 4.34 4.43 1sjsA1 ARG 132 HB2 -0.08 0.11 0.15 -0.04 1.90 2.05 1sjsA1 ARG 132 HB3 0.03 -0.01 -0.03 -0.04 1.80 1.75 1sjsA1 ARG 132 HG2 0.07 -0.06 -0.19 -0.04 1.67 1.45 1sjsA1 ARG 132 HG3 -0.08 -0.02 -0.15 -0.04 1.67 1.39 1sjsA1 ARG 132 HD2 -0.07 0.02 -0.06 -0.04 3.22 3.07 1sjsA1 ARG 132 HD3 -0.03 -0.06 -0.09 -0.04 3.22 3.00 1sjsA1 TYR 133 H 0.09 0.39 0.19 -0.55 8.29 8.41 1sjsA1 TYR 133 HA 0.05 0.13 0.73 -0.75 4.56 4.72 1sjsA1 TYR 133 HB2 0.00 0.06 -0.04 -0.04 3.06 3.05 1sjsA1 TYR 133 HB3 -0.03 0.00 -0.00 -0.04 2.98 2.91 1sjsA1 TYR 133 HD2 0.01 0.05 -0.10 -0.04 7.15 7.07 1sjsA1 TYR 133 HE2 -0.00 0.10 -0.09 -0.04 6.85 6.81 1sjsA1 TYR 134 H -0.42 0.26 0.09 -0.55 8.29 7.67 1sjsA1 TYR 134 HA -0.18 0.15 0.87 -0.75 4.56 4.64 1sjsA1 TYR 134 HB2 -0.14 -0.03 0.08 -0.04 3.06 2.93 1sjsA1 TYR 134 HB3 -0.09 0.06 -0.05 -0.04 2.98 2.86 1sjsA1 TYR 134 HD2 -0.01 0.01 -0.07 -0.04 7.15 7.04 1sjsA1 TYR 134 HE2 0.03 0.02 -0.03 -0.04 6.85 6.83 1sjsA1 GLN 135 H -0.16 0.16 0.06 -0.55 8.47 7.98 1sjsA1 GLN 135 HA -0.07 -0.03 0.38 -0.75 4.36 3.89 1sjsA1 GLN 135 HB2 0.00 0.02 0.12 -0.04 2.15 2.26 1sjsA1 GLN 135 HB3 0.04 0.04 0.00 -0.04 2.02 2.06 1sjsA1 GLN 135 HG2 0.01 0.01 0.08 -0.04 2.40 2.47 1sjsA1 GLN 135 HG3 0.05 0.01 0.03 -0.04 2.39 2.44 1sjsA1 GLN 135 HE21 0.25 -0.02 0.01 -0.04 6.97 7.17 1sjsA1 GLN 135 HE22 0.15 0.04 0.04 -0.04 7.69 7.87 1sjsA1 GLY 136 H 0.06 0.12 0.13 -0.55 8.43 8.19 1sjsA1 GLY 136 HA2 0.01 -0.02 0.29 -0.51 4.01 3.79 1sjsA1 GLY 136 HA3 -0.02 0.23 0.64 -0.51 4.01 4.35 1sjsA1 THR 137 H -0.25 0.54 -0.10 -0.55 8.28 7.91 1sjsA1 THR 137 HA -0.40 0.02 0.41 -0.75 4.39 3.67 1sjsA1 THR 137 HB -0.12 -0.02 0.11 -0.04 4.32 4.24 1sjsA1 THR 137 HG23 -0.25 -0.01 -0.04 -0.04 1.22 0.88 1sjsA1 PRO 138 HA -0.02 0.02 0.57 -0.51 4.44 4.49 1sjsA1 PRO 138 HB2 -0.07 -0.03 0.05 -0.04 2.28 2.18 1sjsA1 PRO 138 HB3 -0.08 0.09 0.15 -0.04 2.02 2.13 1sjsA1 PRO 138 HG2 -0.24 -0.06 0.18 -0.04 2.03 1.88 1sjsA1 PRO 138 HG3 -0.20 0.05 0.10 -0.04 2.03 1.93 1sjsA1 PRO 138 HD2 -0.69 -0.04 0.26 -0.04 3.68 3.18 1sjsA1 PRO 138 HD3 -0.27 0.26 0.22 -0.04 3.65 3.82 1sjsA1 SER 139 H 0.00 0.17 0.23 -0.55 8.46 8.32 1sjsA1 SER 139 HA 0.01 0.17 0.81 -0.75 4.49 4.72 1sjsA1 SER 139 HB2 0.06 0.02 -0.16 -0.04 3.95 3.83 1sjsA1 SER 139 HB3 -0.06 -0.02 0.08 -0.04 3.93 3.89 1sjsA1 PRO 140 HA -0.04 0.11 0.68 -0.51 4.44 4.68 1sjsA1 PRO 140 HB2 -0.03 -0.05 0.02 -0.04 2.28 2.18 1sjsA1 PRO 140 HB3 -0.02 -0.02 0.08 -0.04 2.02 2.02 1sjsA1 PRO 140 HG2 -0.03 -0.04 0.09 -0.04 2.03 2.02 1sjsA1 PRO 140 HG3 -0.01 0.01 0.02 -0.04 2.03 2.01 1sjsA1 PRO 140 HD2 -0.01 0.28 0.30 -0.04 3.68 4.21 1sjsA1 PRO 140 HD3 -0.01 0.09 0.16 -0.04 3.65 3.85 1sjsA1 VAL 141 H -0.07 0.23 -0.01 -0.55 8.24 7.85 1sjsA1 VAL 141 HA -0.07 0.15 0.83 -0.75 4.13 4.28 1sjsA1 VAL 141 HB -0.07 -0.09 0.07 -0.04 2.12 2.00 1sjsA1 VAL 141 HG13 -0.04 0.01 -0.01 -0.04 0.97 0.88 1sjsA1 VAL 141 HG23 -0.10 0.06 -0.12 -0.04 0.95 0.76 1sjsA1 LYS 142 H -0.12 0.10 0.14 -0.55 8.42 7.98 1sjsA1 LYS 142 HA -0.23 0.16 0.44 -0.75 4.32 3.94 1sjsA1 LYS 142 HB2 -0.22 -0.03 0.14 -0.04 1.87 1.72 1sjsA1 LYS 142 HB3 -0.58 0.01 -0.00 -0.04 1.79 1.18 1sjsA1 LYS 142 HG2 -0.15 0.04 0.04 -0.04 1.46 1.34 1sjsA1 LYS 142 HG3 -0.11 -0.01 0.07 -0.04 1.46 1.37 1sjsA1 LYS 142 HD2 -0.06 -0.00 0.04 -0.04 1.69 1.63 1sjsA1 LYS 142 HD3 -0.10 -0.00 0.02 -0.04 1.68 1.56 1sjsA1 LYS 142 HE2 -0.05 0.01 0.02 -0.04 2.99 2.92 1sjsA1 LYS 142 HE3 -0.05 0.01 0.03 -0.04 2.99 2.94 1sjsA1 HIS 143 H -0.11 0.07 -0.11 -0.55 8.41 7.72 1sjsA1 HIS 143 HA -0.12 0.25 0.88 -0.75 4.63 4.88 1sjsA1 HIS 143 HB2 -0.05 0.03 0.14 -0.04 3.26 3.33 1sjsA1 HIS 143 HB3 -0.06 -0.03 0.10 -0.04 3.20 3.17 1sjsA1 HIS 143 HD2 -0.03 0.00 -0.04 -0.04 6.97 6.86 1sjsA1 HIS 143 HE1 -0.02 -0.00 -0.02 -0.04 7.75 7.66 1sjsA1 PRO 144 HA -0.14 0.09 0.32 -0.51 4.44 4.20 1sjsA1 PRO 144 HB2 -0.66 0.01 -0.01 -0.04 2.28 1.59 1sjsA1 PRO 144 HB3 -0.26 0.15 0.03 -0.04 2.02 1.90 1sjsA1 PRO 144 HG2 -1.32 -0.02 -0.02 -0.04 2.03 0.63 1sjsA1 PRO 144 HG3 -0.56 0.14 -0.00 -0.04 2.03 1.57 1sjsA1 PRO 144 HD2 -0.26 0.20 -0.08 -0.04 3.68 3.50 1sjsA1 PRO 144 HD3 -0.23 0.29 -0.44 -0.04 3.65 3.22 1sjsA1 GLU 145 H -0.23 0.14 -0.30 -0.55 8.60 7.67 1sjsA1 GLU 145 HA 0.11 0.12 0.37 -0.75 4.29 4.13 1sjsA1 GLU 145 HB2 0.11 0.04 0.10 -0.04 2.09 2.29 1sjsA1 GLU 145 HB3 0.08 -0.01 0.03 -0.04 1.99 2.05 1sjsA1 GLU 145 HG2 0.02 0.05 -0.30 -0.04 2.34 2.06 1sjsA1 GLU 145 HG3 0.05 0.01 -0.05 -0.04 2.34 2.30 1sjsA1 LEU 146 H -0.02 0.26 -0.63 -0.55 8.37 7.44 1sjsA1 LEU 146 HA 0.01 0.16 0.64 -0.75 4.35 4.40 1sjsA1 LEU 146 HB2 0.01 0.13 0.00 -0.04 1.64 1.74 1sjsA1 LEU 146 HB3 0.00 -0.12 0.09 -0.04 1.64 1.57 1sjsA1 LEU 146 HG -0.01 -0.05 -0.10 -0.04 1.64 1.44 1sjsA1 LEU 146 HD13 -0.06 -0.01 -0.00 -0.04 0.93 0.82 1sjsA1 LEU 146 HD23 -0.03 0.02 -0.08 -0.04 0.89 0.76 1sjsA1 THR 147 H 0.02 0.41 -0.28 -0.55 8.28 7.88 1sjsA1 THR 147 HA 0.05 0.14 0.76 -0.75 4.39 4.58 1sjsA1 THR 147 HB 0.05 0.09 0.11 -0.04 4.32 4.52 1sjsA1 THR 147 HG23 0.05 -0.00 -0.16 -0.04 1.22 1.07 1sjsA1 ASP 148 H 0.07 0.23 -0.07 -0.55 8.40 8.08 1sjsA1 ASP 148 HA 0.06 0.13 0.65 -0.75 4.63 4.71 1sjsA1 ASP 148 HB2 0.03 0.08 -0.24 -0.04 2.71 2.54 1sjsA1 ASP 148 HB3 0.05 0.01 0.12 -0.04 2.70 2.84 1sjsA1 MET 149 H 0.09 0.56 0.27 -0.55 8.47 8.84 1sjsA1 MET 149 HA 0.12 0.26 0.94 -0.75 4.52 5.09 1sjsA1 MET 149 HB2 0.11 -0.08 0.02 -0.04 2.15 2.16 1sjsA1 MET 149 HB3 0.15 -0.00 0.06 -0.04 2.03 2.20 1sjsA1 MET 149 HG2 0.18 0.18 -0.34 -0.04 2.63 2.60 1sjsA1 MET 149 HG3 0.11 -0.16 -0.23 -0.04 2.56 2.24 1sjsA1 MET 149 HE3 0.06 0.00 0.00 -0.04 2.10 2.13 1sjsA1 VAL 150 H 0.12 0.55 0.20 -0.55 8.24 8.55 1sjsA1 VAL 150 HA 0.02 0.10 0.79 -0.75 4.13 4.29 1sjsA1 VAL 150 HB 0.12 -0.07 0.08 -0.04 2.12 2.21 1sjsA1 VAL 150 HG13 -0.34 -0.00 -0.23 -0.04 0.97 0.36 1sjsA1 VAL 150 HG23 0.20 0.02 -0.29 -0.04 0.95 0.84 1sjsA1 ILE 151 H -0.02 0.59 0.07 -0.55 8.25 8.34 1sjsA1 ILE 151 HA 0.06 0.09 0.83 -0.75 4.18 4.41 1sjsA1 ILE 151 HB -0.03 -0.02 0.16 -0.04 1.89 1.96 1sjsA1 ILE 151 HG12 0.04 0.17 0.01 -0.04 1.49 1.68 1sjsA1 ILE 151 HG13 0.05 -0.03 -0.08 -0.04 1.21 1.11 1sjsA1 ILE 151 HG23 0.01 -0.01 -0.17 -0.04 0.93 0.71 1sjsA1 ILE 151 HD13 0.11 -0.01 -0.18 -0.04 0.88 0.76 1sjsA1 PHE 152 H 0.17 0.75 0.36 -0.55 8.34 9.07 1sjsA1 PHE 152 HA -0.07 0.19 0.87 -0.75 4.62 4.86 1sjsA1 PHE 152 HB2 -0.03 0.22 0.36 -0.04 3.15 3.66 1sjsA1 PHE 152 HB3 -0.00 -0.10 0.11 -0.04 3.06 3.03 1sjsA1 PHE 152 HD2 -0.08 0.02 -0.11 -0.04 7.28 7.06 1sjsA1 PHE 152 HE2 -0.40 0.01 -0.16 -0.04 7.38 6.79 1sjsA1 PHE 152 HZ -0.18 0.05 -0.14 -0.04 7.32 7.02 1sjsA1 ARG 153 H -0.07 0.83 0.22 -0.55 8.46 8.89 1sjsA1 ARG 153 HA -0.01 0.09 0.84 -0.75 4.34 4.51 1sjsA1 ARG 153 HB2 -0.04 -0.07 -0.10 -0.04 1.90 1.64 1sjsA1 ARG 153 HB3 -0.06 0.16 0.08 -0.04 1.80 1.95 1sjsA1 ARG 153 HG2 -0.06 0.06 -0.48 -0.04 1.67 1.16 1sjsA1 ARG 153 HG3 -0.10 -0.04 -0.12 -0.04 1.67 1.36 1sjsA1 ARG 153 HD2 -0.04 -0.12 -0.43 -0.04 3.22 2.59 1sjsA1 ARG 153 HD3 -0.03 0.04 -0.16 -0.04 3.22 3.02 1sjsA1 GLU 154 H -0.01 0.42 0.24 -0.55 8.60 8.71 1sjsA1 GLU 154 HA 0.12 0.18 0.60 -0.75 4.29 4.44 1sjsA1 GLU 154 HB2 0.10 0.19 0.24 -0.04 2.09 2.58 1sjsA1 GLU 154 HB3 -0.02 -0.37 0.23 -0.04 1.99 1.80 1sjsA1 GLU 154 HG2 0.17 0.21 0.12 -0.04 2.34 2.80 1sjsA1 GLU 154 HG3 0.17 -0.05 -0.02 -0.04 2.34 2.40 1sjsA1 ASN 155 H 0.09 0.76 0.42 -0.55 8.53 9.26 1sjsA1 ASN 155 HA 0.01 0.12 0.90 -0.75 4.76 5.04 1sjsA1 ASN 155 HB2 -0.00 0.02 -0.22 -0.04 2.88 2.63 1sjsA1 ASN 155 HB3 0.03 0.10 -0.13 -0.04 2.79 2.75 1sjsA1 ASN 155 HD21 -0.01 -0.07 -0.09 -0.04 7.03 6.82 1sjsA1 ASN 155 HD22 -0.03 0.16 -0.17 -0.04 7.74 7.66 1sjsA1 SER 156 H 0.07 -0.04 0.06 -0.55 8.46 8.01 1sjsA1 SER 156 HA 0.05 0.36 1.09 -0.75 4.49 5.23 1sjsA1 SER 156 HB2 0.04 0.02 0.10 -0.04 3.95 4.07 1sjsA1 SER 156 HB3 0.09 0.08 -0.08 -0.04 3.93 3.99 1sjsA1 GLU 157 H 0.03 -0.03 -0.04 -0.55 8.60 8.01 1sjsA1 GLU 157 HA 0.03 0.31 0.90 -0.75 4.29 4.78 1sjsA1 GLU 157 HB2 0.05 -0.07 0.08 -0.04 2.09 2.10 1sjsA1 GLU 157 HB3 0.04 -0.03 0.21 -0.04 1.99 2.17 1sjsA1 GLU 157 HG2 0.02 0.16 -0.09 -0.04 2.34 2.39 1sjsA1 GLU 157 HG3 0.03 -0.03 -0.31 -0.04 2.34 1.98 1sjsA1 ASP 158 H 0.03 0.40 0.25 -0.55 8.40 8.53 1sjsA1 ASP 158 HA 0.00 0.13 0.42 -0.75 4.63 4.43 1sjsA1 ASP 158 HB2 -0.09 -0.07 -0.19 -0.04 2.71 2.32 1sjsA1 ASP 158 HB3 -0.11 0.11 0.34 -0.04 2.70 2.99 1sjsA1 ILE 159 H -0.00 0.07 0.21 -0.55 8.25 7.97 1sjsA1 ILE 159 HA 0.04 0.35 0.45 -0.75 4.18 4.27 1sjsA1 ILE 159 HB 0.04 -0.05 0.11 -0.04 1.89 1.95 1sjsA1 ILE 159 HG12 0.06 0.01 -0.04 -0.04 1.49 1.47 1sjsA1 ILE 159 HG13 0.06 0.03 0.00 -0.04 1.21 1.26 1sjsA1 ILE 159 HG23 0.15 -0.01 -0.03 -0.04 0.93 1.00 1sjsA1 ILE 159 HD13 0.03 0.07 -0.18 -0.04 0.88 0.76 1sjsA1 TYR 160 H 0.19 -0.03 -0.43 -0.55 8.29 7.47 1sjsA1 TYR 160 HA -0.03 0.07 0.35 -0.75 4.56 4.20 1sjsA1 TYR 160 HB2 -0.03 0.06 0.01 -0.04 3.06 3.06 1sjsA1 TYR 160 HB3 -0.02 0.11 -0.01 -0.04 2.98 3.01 1sjsA1 TYR 160 HD2 -0.03 -0.02 -0.12 -0.04 7.15 6.95 1sjsA1 TYR 160 HE2 -0.02 0.03 -0.06 -0.04 6.85 6.76 1sjsA1 ALA 161 H 0.07 0.53 -0.50 -0.55 8.40 7.95 1sjsA1 ALA 161 HA 0.03 0.10 0.20 -0.75 4.34 3.92 1sjsA1 ALA 161 HB3 0.01 -0.03 0.02 -0.04 1.41 1.37 1sjsA1 GLY 162 H -0.03 0.21 -0.59 -0.55 8.43 7.47 1sjsA1 GLY 162 HA2 -0.09 -0.01 0.22 -0.51 4.01 3.61 1sjsA1 GLY 162 HA3 -0.08 0.12 0.45 -0.51 4.01 4.00 1sjsA1 ILE 163 H -0.11 0.10 -0.24 -0.55 8.25 7.45 1sjsA1 ILE 163 HA -0.37 0.16 0.66 -0.75 4.18 3.88 1sjsA1 ILE 163 HB -0.13 -0.06 0.18 -0.04 1.89 1.85 1sjsA1 ILE 163 HG12 -0.09 0.07 -0.10 -0.04 1.49 1.32 1sjsA1 ILE 163 HG13 -0.08 0.01 -0.23 -0.04 1.21 0.87 1sjsA1 ILE 163 HG23 -0.27 -0.00 -0.10 -0.04 0.93 0.52 1sjsA1 ILE 163 HD13 -0.00 -0.01 -0.05 -0.04 0.88 0.78 1sjsA1 GLU 164 H -0.65 0.42 0.22 -0.55 8.60 8.05 1sjsA1 GLU 164 HA -0.49 0.22 0.83 -0.75 4.29 4.10 1sjsA1 GLU 164 HB2 -0.11 -0.00 0.02 -0.04 2.09 1.96 1sjsA1 GLU 164 HB3 -0.15 -0.03 -0.12 -0.04 1.99 1.65 1sjsA1 GLU 164 HG2 -0.22 0.04 -0.33 -0.04 2.34 1.80 1sjsA1 GLU 164 HG3 -0.20 -0.02 -0.17 -0.04 2.34 1.91 1sjsA1 TRP 165 H 0.11 0.53 0.30 -0.55 7.97 8.36 1sjsA1 TRP 165 HA 0.01 0.14 0.85 -0.75 4.62 4.86 1sjsA1 TRP 165 HB2 0.02 -0.01 0.03 -0.04 3.23 3.23 1sjsA1 TRP 165 HB3 0.01 -0.12 0.01 -0.04 3.23 3.09 1sjsA1 TRP 165 HD1 0.00 -0.06 0.04 -0.04 7.22 7.15 1sjsA1 TRP 165 HE1 -0.01 0.02 -0.05 -0.04 10.20 10.13 1sjsA1 TRP 165 HE3 0.02 -0.02 -0.17 -0.04 7.59 7.39 1sjsA1 TRP 165 HZ2 -0.01 0.03 -0.09 -0.04 7.44 7.32 1sjsA1 TRP 165 HZ3 0.02 0.00 -0.24 -0.04 7.13 6.87 1sjsA1 TRP 165 HH2 -0.00 0.01 -0.14 -0.04 7.19 7.02 1sjsA1 LYS 166 H 0.17 0.13 0.15 -0.55 8.42 8.31 1sjsA1 LYS 166 HA 0.08 0.06 0.52 -0.75 4.32 4.24 1sjsA1 LYS 166 HB2 0.06 0.04 0.12 -0.04 1.87 2.04 1sjsA1 LYS 166 HB3 0.09 -0.08 0.12 -0.04 1.79 1.88 1sjsA1 LYS 166 HG2 0.06 0.23 -0.16 -0.04 1.46 1.55 1sjsA1 LYS 166 HG3 0.05 -0.03 0.06 -0.04 1.46 1.50 1sjsA1 LYS 166 HD2 0.03 -0.00 0.01 -0.04 1.69 1.69 1sjsA1 LYS 166 HD3 0.04 -0.05 -0.01 -0.04 1.68 1.63 1sjsA1 LYS 166 HE2 0.02 -0.00 -0.01 -0.04 2.99 2.96 1sjsA1 LYS 166 HE3 0.04 0.06 -0.02 -0.04 2.99 3.02 1sjsA1 ALA 167 H 0.08 0.12 0.13 -0.55 8.40 8.18 1sjsA1 ALA 167 HA 0.09 0.24 0.26 -0.75 4.34 4.17 1sjsA1 ALA 167 HB3 0.09 -0.02 -0.29 -0.04 1.41 1.14 1sjsA1 ASP 168 H 0.04 0.18 0.15 -0.55 8.40 8.22 1sjsA1 ASP 168 HA 0.01 0.00 0.35 -0.75 4.63 4.24 1sjsA1 ASP 168 HB2 0.07 0.31 0.12 -0.04 2.71 3.17 1sjsA1 ASP 168 HB3 0.05 -0.00 0.15 -0.04 2.70 2.86 1sjsA1 SER 169 H 0.06 0.38 -0.37 -0.55 8.46 7.99 1sjsA1 SER 169 HA 0.04 0.16 0.52 -0.75 4.49 4.45 1sjsA1 SER 169 HB2 0.07 -0.03 0.13 -0.04 3.95 4.07 1sjsA1 SER 169 HB3 0.07 0.11 0.04 -0.04 3.93 4.11 1sjsA1 ALA 170 H 0.02 0.20 0.17 -0.55 8.40 8.24 1sjsA1 ALA 170 HA -0.02 0.12 0.36 -0.75 4.34 4.05 1sjsA1 ALA 170 HB3 -0.01 0.03 0.13 -0.04 1.41 1.52 1sjsA1 ASP 171 H 0.00 0.07 -0.16 -0.55 8.40 7.77 1sjsA1 ASP 171 HA -0.20 0.10 0.34 -0.75 4.63 4.11 1sjsA1 ASP 171 HB2 0.12 -0.08 0.11 -0.04 2.71 2.82 1sjsA1 ASP 171 HB3 -0.44 0.07 -0.03 -0.04 2.70 2.26 1sjsA1 ALA 172 H 0.03 0.09 -0.18 -0.55 8.40 7.79 1sjsA1 ALA 172 HA -0.04 0.00 0.30 -0.75 4.34 3.86 1sjsA1 ALA 172 HB3 0.10 0.04 -0.01 -0.04 1.41 1.50 1sjsA1 GLU 173 H -0.04 0.51 -0.32 -0.55 8.60 8.21 1sjsA1 GLU 173 HA -0.03 0.04 0.40 -0.75 4.29 3.94 1sjsA1 GLU 173 HB2 -0.04 0.12 0.13 -0.04 2.09 2.26 1sjsA1 GLU 173 HB3 -0.03 -0.02 0.02 -0.04 1.99 1.91 1sjsA1 GLU 173 HG2 -0.01 0.26 -0.17 -0.04 2.34 2.37 1sjsA1 GLU 173 HG3 -0.02 0.00 -0.08 -0.04 2.34 2.20 1sjsA1 LYS 174 H -0.11 0.60 -0.02 -0.55 8.42 8.34 1sjsA1 LYS 174 HA -0.06 0.00 0.40 -0.75 4.32 3.91 1sjsA1 LYS 174 HB2 -0.11 0.06 0.13 -0.04 1.87 1.92 1sjsA1 LYS 174 HB3 -0.21 0.08 0.15 -0.04 1.79 1.76 1sjsA1 LYS 174 HG2 -0.13 -0.02 -0.09 -0.04 1.46 1.18 1sjsA1 LYS 174 HG3 -0.07 -0.01 0.05 -0.04 1.46 1.39 1sjsA1 LYS 174 HD2 -0.08 -0.01 -0.02 -0.04 1.69 1.54 1sjsA1 LYS 174 HD3 -0.15 -0.01 -0.02 -0.04 1.68 1.45 1sjsA1 LYS 174 HE2 -0.11 -0.00 -0.03 -0.04 2.99 2.80 1sjsA1 LYS 174 HE3 -0.06 0.01 -0.01 -0.04 2.99 2.88 1sjsA1 VAL 175 H -0.27 0.55 -0.14 -0.55 8.24 7.83 1sjsA1 VAL 175 HA -0.19 0.02 0.41 -0.75 4.13 3.62 1sjsA1 VAL 175 HB -0.27 0.10 0.07 -0.04 2.12 1.98 1sjsA1 VAL 175 HG13 -0.13 -0.02 -0.12 -0.04 0.97 0.66 1sjsA1 VAL 175 HG23 -1.25 0.07 -0.04 -0.04 0.95 -0.32 1sjsA1 ILE 176 H -0.05 0.58 -0.08 -0.55 8.25 8.14 1sjsA1 ILE 176 HA 0.03 -0.03 0.41 -0.75 4.18 3.84 1sjsA1 ILE 176 HB -0.01 0.11 0.19 -0.04 1.89 2.14 1sjsA1 ILE 176 HG12 0.05 -0.10 -0.00 -0.04 1.49 1.39 1sjsA1 ILE 176 HG13 0.01 0.19 0.13 -0.04 1.21 1.50 1sjsA1 ILE 176 HG23 0.02 0.00 -0.03 -0.04 0.93 0.88 1sjsA1 ILE 176 HD13 0.03 0.02 -0.03 -0.04 0.88 0.86 1sjsA1 LYS 177 H -0.01 0.63 -0.13 -0.55 8.42 8.36 1sjsA1 LYS 177 HA -0.00 0.01 0.37 -0.75 4.32 3.95 1sjsA1 LYS 177 HB2 -0.01 0.05 0.11 -0.04 1.87 1.98 1sjsA1 LYS 177 HB3 0.01 0.15 0.21 -0.04 1.79 2.12 1sjsA1 LYS 177 HG2 0.02 -0.03 -0.18 -0.04 1.46 1.22 1sjsA1 LYS 177 HG3 -0.00 -0.02 0.03 -0.04 1.46 1.42 1sjsA1 LYS 177 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 1sjsA1 LYS 177 HD3 0.00 0.01 0.01 -0.04 1.68 1.67 1sjsA1 LYS 177 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.92 1sjsA1 LYS 177 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 1sjsA1 PHE 178 H 0.13 0.54 -0.14 -0.55 8.34 8.32 1sjsA1 PHE 178 HA -0.03 -0.04 0.42 -0.75 4.62 4.21 1sjsA1 PHE 178 HB2 -0.07 0.02 0.14 -0.04 3.15 3.20 1sjsA1 PHE 178 HB3 -0.08 0.17 0.23 -0.04 3.06 3.34 1sjsA1 PHE 178 HD2 -0.03 0.02 -0.02 -0.04 7.28 7.20 1sjsA1 PHE 178 HE2 -0.00 0.00 -0.05 -0.04 7.38 7.28 1sjsA1 PHE 178 HZ -0.00 0.01 -0.06 -0.04 7.32 7.23 1sjsA1 LEU 179 H 0.13 0.63 -0.06 -0.55 8.37 8.52 1sjsA1 LEU 179 HA -0.18 -0.01 0.38 -0.75 4.35 3.78 1sjsA1 LEU 179 HB2 0.04 0.12 0.18 -0.04 1.64 1.94 1sjsA1 LEU 179 HB3 0.02 -0.08 0.01 -0.04 1.64 1.54 1sjsA1 LEU 179 HG 0.19 0.24 0.05 -0.04 1.64 2.08 1sjsA1 LEU 179 HD13 0.10 -0.03 -0.06 -0.04 0.93 0.90 1sjsA1 LEU 179 HD23 0.17 -0.03 -0.01 -0.04 0.89 0.98 1sjsA1 ARG 180 H -0.03 0.69 -0.05 -0.55 8.46 8.52 1sjsA1 ARG 180 HA -0.04 0.01 0.57 -0.75 4.34 4.12 1sjsA1 ARG 180 HB2 -0.02 0.02 0.12 -0.04 1.90 1.97 1sjsA1 ARG 180 HB3 -0.02 0.03 0.07 -0.04 1.80 1.84 1sjsA1 ARG 180 HG2 -0.01 -0.12 0.01 -0.04 1.67 1.51 1sjsA1 ARG 180 HG3 -0.00 0.22 0.09 -0.04 1.67 1.94 1sjsA1 ARG 180 HD2 -0.01 0.09 0.01 -0.04 3.22 3.27 1sjsA1 ARG 180 HD3 0.00 -0.08 -0.01 -0.04 3.22 3.09 1sjsA1 GLU 181 H -0.07 0.65 0.05 -0.55 8.60 8.68 1sjsA1 GLU 181 HA -0.05 0.13 0.68 -0.75 4.29 4.30 1sjsA1 GLU 181 HB2 -0.04 0.10 0.17 -0.04 2.09 2.28 1sjsA1 GLU 181 HB3 -0.04 -0.03 0.01 -0.04 1.99 1.89 1sjsA1 GLU 181 HG2 -0.02 -0.01 0.01 -0.04 2.34 2.28 1sjsA1 GLU 181 HG3 -0.03 -0.05 -0.01 -0.04 2.34 2.21 1sjsA1 GLU 182 H -0.21 0.33 0.21 -0.55 8.60 8.39 1sjsA1 GLU 182 HA -0.14 0.08 0.57 -0.75 4.29 4.04 1sjsA1 GLU 182 HB2 -0.85 0.14 0.19 -0.04 2.09 1.52 1sjsA1 GLU 182 HB3 -0.36 -0.04 0.02 -0.04 1.99 1.57 1sjsA1 GLU 182 HG2 -0.04 -0.04 0.07 -0.04 2.34 2.29 1sjsA1 GLU 182 HG3 0.12 -0.04 0.04 -0.04 2.34 2.42 1sjsA1 MET 183 H -0.37 0.38 -0.01 -0.55 8.47 7.92 1sjsA1 MET 183 HA -0.19 0.13 0.79 -0.75 4.52 4.50 1sjsA1 MET 183 HB2 -0.19 0.25 0.25 -0.04 2.15 2.42 1sjsA1 MET 183 HB3 -0.10 -0.09 0.10 -0.04 2.03 1.89 1sjsA1 MET 183 HG2 -0.92 0.00 -0.13 -0.04 2.63 1.55 1sjsA1 MET 183 HG3 -0.13 -0.09 -0.01 -0.04 2.56 2.29 1sjsA1 MET 183 HE3 -0.31 -0.00 -0.22 -0.04 2.10 1.53 1sjsA1 GLY 184 H -0.12 0.10 -0.54 -0.55 8.43 7.33 1sjsA1 GLY 184 HA2 -0.05 0.23 0.30 -0.51 4.01 3.97 1sjsA1 GLY 184 HA3 -0.05 -0.01 0.35 -0.51 4.01 3.79 1sjsA1 VAL 185 H -0.06 0.50 -0.01 -0.55 8.24 8.12 1sjsA1 VAL 185 HA -0.01 -0.00 0.47 -0.75 4.13 3.83 1sjsA1 VAL 185 HB -0.02 -0.02 -0.21 -0.04 2.12 1.83 1sjsA1 VAL 185 HG13 0.01 -0.05 -0.14 -0.04 0.97 0.75 1sjsA1 VAL 185 HG23 -0.01 0.05 -0.05 -0.04 0.95 0.89 1sjsA1 LYS 186 H -0.01 0.13 0.25 -0.55 8.42 8.23 1sjsA1 LYS 186 HA -0.02 0.24 0.81 -0.75 4.32 4.60 1sjsA1 LYS 186 HB2 -0.01 0.06 0.13 -0.04 1.87 2.01 1sjsA1 LYS 186 HB3 -0.02 -0.03 0.00 -0.04 1.79 1.71 1sjsA1 LYS 186 HG2 -0.01 -0.03 0.03 -0.04 1.46 1.40 1sjsA1 LYS 186 HG3 -0.02 -0.01 0.08 -0.04 1.46 1.47 1sjsA1 LYS 186 HD2 -0.02 0.07 -0.28 -0.04 1.69 1.42 1sjsA1 LYS 186 HD3 -0.02 0.09 -0.04 -0.04 1.68 1.66 1sjsA1 LYS 186 HE2 -0.01 -0.04 -0.00 -0.04 2.99 2.89 1sjsA1 LYS 186 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.90 1sjsA1 LYS 187 H -0.01 0.01 -0.03 -0.55 8.42 7.84 1sjsA1 LYS 187 HA -0.03 0.26 0.68 -0.75 4.32 4.47 1sjsA1 LYS 187 HB2 0.00 -0.03 0.05 -0.04 1.87 1.86 1sjsA1 LYS 187 HB3 -0.00 -0.01 0.11 -0.04 1.79 1.85 1sjsA1 LYS 187 HG2 -0.01 0.06 -0.01 -0.04 1.46 1.46 1sjsA1 LYS 187 HG3 -0.00 -0.05 -0.05 -0.04 1.46 1.32 1sjsA1 LYS 187 HD2 0.01 0.00 0.02 -0.04 1.69 1.68 1sjsA1 LYS 187 HD3 0.00 -0.02 0.02 -0.04 1.68 1.64 1sjsA1 LYS 187 HE2 -0.01 0.01 0.01 -0.04 2.99 2.97 1sjsA1 LYS 187 HE3 -0.00 0.03 0.01 -0.04 2.99 2.98 1sjsA1 ILE 188 H -0.01 0.15 -0.38 -0.55 8.25 7.46 1sjsA1 ILE 188 HA -0.00 0.05 0.57 -0.75 4.18 4.04 1sjsA1 ILE 188 HB 0.00 0.07 0.01 -0.04 1.89 1.93 1sjsA1 ILE 188 HG12 0.04 0.01 -0.09 -0.04 1.49 1.40 1sjsA1 ILE 188 HG13 0.02 -0.10 -0.11 -0.04 1.21 0.98 1sjsA1 ILE 188 HG23 0.04 -0.01 -0.32 -0.04 0.93 0.60 1sjsA1 ILE 188 HD13 0.04 0.02 -0.05 -0.04 0.88 0.84 1sjsA1 ARG 189 H -0.08 0.19 0.11 -0.55 8.46 8.13 1sjsA1 ARG 189 HA -0.25 0.09 0.30 -0.75 4.34 3.72 1sjsA1 ARG 189 HB2 -0.21 0.04 0.13 -0.04 1.90 1.81 1sjsA1 ARG 189 HB3 -0.30 -0.10 0.13 -0.04 1.80 1.49 1sjsA1 ARG 189 HG2 -0.67 -0.03 -0.02 -0.04 1.67 0.92 1sjsA1 ARG 189 HG3 -1.79 0.02 -0.21 -0.04 1.67 -0.35 1sjsA1 ARG 189 HD2 -0.31 0.04 0.03 -0.04 3.22 2.94 1sjsA1 ARG 189 HD3 -0.22 -0.01 0.02 -0.04 3.22 2.96 1sjsA1 PHE 190 H 0.00 0.08 -0.15 -0.55 8.34 7.72 1sjsA1 PHE 190 HA 0.03 0.24 0.90 -0.75 4.62 5.02 1sjsA1 PHE 190 HB2 0.04 -0.01 0.15 -0.04 3.15 3.30 1sjsA1 PHE 190 HB3 0.05 0.04 0.07 -0.04 3.06 3.19 1sjsA1 PHE 190 HD2 0.03 0.01 0.00 -0.04 7.28 7.28 1sjsA1 PHE 190 HE2 0.02 -0.00 -0.02 -0.04 7.38 7.33 1sjsA1 PHE 190 HZ 0.02 -0.00 -0.03 -0.04 7.32 7.27 1sjsA1 PRO 191 HA 0.06 0.04 0.42 -0.51 4.44 4.45 1sjsA1 PRO 191 HB2 0.01 -0.02 -0.04 -0.04 2.28 2.19 1sjsA1 PRO 191 HB3 0.02 0.05 0.02 -0.04 2.02 2.08 1sjsA1 PRO 191 HG2 0.04 -0.04 -0.02 -0.04 2.03 1.97 1sjsA1 PRO 191 HG3 0.02 0.08 0.01 -0.04 2.03 2.09 1sjsA1 PRO 191 HD2 0.08 0.13 0.17 -0.04 3.68 4.03 1sjsA1 PRO 191 HD3 0.01 0.39 -0.17 -0.04 3.65 3.84 1sjsA1 GLU 192 H 0.10 0.10 -0.38 -0.55 8.60 7.87 1sjsA1 GLU 192 HA -0.13 0.09 0.78 -0.75 4.29 4.28 1sjsA1 GLU 192 HB2 0.04 0.02 0.01 -0.04 2.09 2.12 1sjsA1 GLU 192 HB3 -0.45 0.00 -0.05 -0.04 1.99 1.45 1sjsA1 GLU 192 HG2 -0.12 0.01 -0.02 -0.04 2.34 2.16 1sjsA1 GLU 192 HG3 -0.01 -0.01 -0.10 -0.04 2.34 2.18 1sjsA1 HIS 193 H -0.31 0.11 0.12 -0.55 8.41 7.78 1sjsA1 HIS 193 HA 0.03 -0.06 0.22 -0.75 4.63 4.07 1sjsA1 HIS 193 HB2 -0.00 0.16 0.12 -0.04 3.26 3.50 1sjsA1 HIS 193 HB3 0.00 -0.01 0.10 -0.04 3.20 3.25 1sjsA1 HIS 193 HD2 -0.01 0.08 -0.26 -0.04 6.97 6.74 1sjsA1 HIS 193 HE1 0.00 0.02 -0.02 -0.04 7.75 7.71 1sjsA1 CYS 194 H 0.06 0.10 -0.25 -0.55 8.50 7.86 1sjsA1 CYS 194 HA 0.10 0.15 0.86 -0.75 4.58 4.95 1sjsA1 CYS 194 HB2 0.11 0.34 -0.22 -0.04 2.97 3.17 1sjsA1 CYS 194 HB3 0.08 -0.04 -0.07 -0.04 2.97 2.89 1sjsA1 GLY 195 H 0.09 0.18 0.16 -0.55 8.43 8.31 1sjsA1 GLY 195 HA2 0.12 0.14 0.76 -0.51 4.01 4.52 1sjsA1 GLY 195 HA3 0.09 -0.01 0.35 -0.51 4.01 3.93 1sjsA1 ILE 196 H 0.21 0.35 0.24 -0.55 8.25 8.51 1sjsA1 ILE 196 HA 0.14 0.20 0.99 -0.75 4.18 4.76 1sjsA1 ILE 196 HB 0.42 -0.07 0.04 -0.04 1.89 2.24 1sjsA1 ILE 196 HG12 0.14 0.00 -0.46 -0.04 1.49 1.13 1sjsA1 ILE 196 HG13 0.12 -0.00 -0.12 -0.04 1.21 1.17 1sjsA1 ILE 196 HG23 0.29 0.00 -0.19 -0.04 0.93 0.99 1sjsA1 ILE 196 HD13 0.11 0.05 -0.08 -0.04 0.88 0.92 1sjsA1 GLY 197 H 0.12 0.25 0.19 -0.55 8.43 8.44 1sjsA1 GLY 197 HA2 -0.03 0.28 1.01 -0.51 4.01 4.77 1sjsA1 GLY 197 HA3 0.03 -0.01 0.28 -0.51 4.01 3.80 1sjsA1 ILE 198 H -0.04 0.63 0.29 -0.55 8.25 8.58 1sjsA1 ILE 198 HA 0.10 0.15 0.94 -0.75 4.18 4.61 1sjsA1 ILE 198 HB 0.01 0.00 0.05 -0.04 1.89 1.92 1sjsA1 ILE 198 HG12 0.06 0.10 -0.20 -0.04 1.49 1.41 1sjsA1 ILE 198 HG13 0.26 -0.00 -0.12 -0.04 1.21 1.31 1sjsA1 ILE 198 HG23 0.11 -0.01 -0.14 -0.04 0.93 0.85 1sjsA1 ILE 198 HD13 0.34 0.04 -0.27 -0.04 0.88 0.95 1sjsA1 LYS 199 H 0.07 0.22 0.02 -0.55 8.42 8.18 1sjsA1 LYS 199 HA 0.04 0.17 0.69 -0.75 4.32 4.47 1sjsA1 LYS 199 HB2 0.04 0.03 -0.05 -0.04 1.87 1.84 1sjsA1 LYS 199 HB3 0.05 0.03 0.15 -0.04 1.79 1.99 1sjsA1 LYS 199 HG2 0.04 0.07 -0.19 -0.04 1.46 1.34 1sjsA1 LYS 199 HG3 0.01 -0.21 0.07 -0.04 1.46 1.29 1sjsA1 LYS 199 HD2 0.02 0.06 0.03 -0.04 1.69 1.75 1sjsA1 LYS 199 HD3 0.04 0.03 0.02 -0.04 1.68 1.73 1sjsA1 LYS 199 HE2 -0.00 -0.07 0.05 -0.04 2.99 2.93 1sjsA1 LYS 199 HE3 0.01 0.01 -0.03 -0.04 2.99 2.93 1sjsA1 PRO 200 HA 0.10 0.19 0.77 -0.51 4.44 4.99 1sjsA1 PRO 200 HB2 0.06 0.01 -0.01 -0.04 2.28 2.30 1sjsA1 PRO 200 HB3 0.06 0.09 0.00 -0.04 2.02 2.13 1sjsA1 PRO 200 HG2 0.04 -0.14 0.10 -0.04 2.03 1.99 1sjsA1 PRO 200 HG3 0.03 0.15 0.00 -0.04 2.03 2.17 1sjsA1 PRO 200 HD2 0.04 0.13 -0.02 -0.04 3.68 3.78 1sjsA1 PRO 200 HD3 0.04 0.21 -0.35 -0.04 3.65 3.51 1sjsA1 CYS 201 H 0.15 0.32 0.09 -0.55 8.50 8.51 1sjsA1 CYS 201 HA 0.16 0.01 0.64 -0.75 4.58 4.64 1sjsA1 CYS 201 HB2 0.16 -0.05 -0.15 -0.04 2.97 2.89 1sjsA1 CYS 201 HB3 0.26 0.08 0.18 -0.04 2.97 3.46 1sjsA1 SER 202 H 0.08 0.10 0.10 -0.55 8.46 8.19 1sjsA1 SER 202 HA 0.00 0.32 0.98 -0.75 4.49 5.04 1sjsA1 SER 202 HB2 -0.14 0.03 0.16 -0.04 3.95 3.95 1sjsA1 SER 202 HB3 -0.02 0.10 0.03 -0.04 3.93 3.99 1sjsA1 GLU 203 H -0.68 0.23 0.18 -0.55 8.60 7.79 1sjsA1 GLU 203 HA -2.60 0.13 0.44 -0.75 4.29 1.51 1sjsA1 GLU 203 HB2 -1.16 0.07 0.15 -0.04 2.09 1.12 1sjsA1 GLU 203 HB3 -0.58 -0.02 0.17 -0.04 1.99 1.52 1sjsA1 GLU 203 HG2 -0.56 0.00 -0.17 -0.04 2.34 1.57 1sjsA1 GLU 203 HG3 -1.35 0.01 0.06 -0.04 2.34 1.02 1sjsA1 GLU 204 H -0.35 0.10 -0.03 -0.55 8.60 7.77 1sjsA1 GLU 204 HA -0.23 0.14 0.37 -0.75 4.29 3.83 1sjsA1 GLU 204 HB2 -0.18 0.01 0.12 -0.04 2.09 2.00 1sjsA1 GLU 204 HB3 -0.16 -0.01 0.04 -0.04 1.99 1.82 1sjsA1 GLU 204 HG2 -0.15 0.02 -0.05 -0.04 2.34 2.11 1sjsA1 GLU 204 HG3 -0.14 0.04 0.03 -0.04 2.34 2.23 1sjsA1 GLY 205 H -0.16 0.00 -0.21 -0.55 8.43 7.51 1sjsA1 GLY 205 HA2 -0.11 0.12 0.33 -0.51 4.01 3.85 1sjsA1 GLY 205 HA3 -0.03 -0.04 0.25 -0.51 4.01 3.68 1sjsA1 THR 206 H -0.12 0.35 -0.41 -0.55 8.28 7.56 1sjsA1 THR 206 HA 0.19 0.01 0.47 -0.75 4.39 4.30 1sjsA1 THR 206 HB -0.03 0.11 0.15 -0.04 4.32 4.51 1sjsA1 THR 206 HG23 -0.38 0.00 -0.08 -0.04 1.22 0.72 1sjsA1 LYS 207 H -0.19 0.70 0.08 -0.55 8.42 8.46 1sjsA1 LYS 207 HA -0.06 0.02 0.33 -0.75 4.32 3.85 1sjsA1 LYS 207 HB2 -0.14 -0.00 0.16 -0.04 1.87 1.85 1sjsA1 LYS 207 HB3 -0.07 0.01 0.00 -0.04 1.79 1.70 1sjsA1 LYS 207 HG2 -0.31 0.20 0.12 -0.04 1.46 1.43 1sjsA1 LYS 207 HG3 -0.20 -0.06 -0.05 -0.04 1.46 1.11 1sjsA1 LYS 207 HD2 -0.02 0.01 0.01 -0.04 1.69 1.65 1sjsA1 LYS 207 HD3 -0.02 -0.01 -0.06 -0.04 1.68 1.56 1sjsA1 LYS 207 HE2 0.12 0.15 0.09 -0.04 2.99 3.31 1sjsA1 LYS 207 HE3 -0.10 -0.11 0.05 -0.04 2.99 2.79 1sjsA1 ARG 208 H -0.09 0.63 -0.07 -0.55 8.46 8.38 1sjsA1 ARG 208 HA 0.02 0.06 0.32 -0.75 4.34 3.99 1sjsA1 ARG 208 HB2 -0.13 0.03 0.03 -0.04 1.90 1.79 1sjsA1 ARG 208 HB3 -0.16 -0.02 0.07 -0.04 1.80 1.65 1sjsA1 ARG 208 HG2 -0.19 0.14 0.07 -0.04 1.67 1.65 1sjsA1 ARG 208 HG3 -0.23 0.02 -0.10 -0.04 1.67 1.32 1sjsA1 ARG 208 HD2 -1.32 0.04 -0.04 -0.04 3.22 1.86 1sjsA1 ARG 208 HD3 -0.41 -0.04 -0.07 -0.04 3.22 2.65 1sjsA1 LEU 209 H 0.08 0.26 -0.39 -0.55 8.37 7.77 1sjsA1 LEU 209 HA 0.28 0.10 0.43 -0.75 4.35 4.40 1sjsA1 LEU 209 HB2 0.25 -0.01 0.09 -0.04 1.64 1.93 1sjsA1 LEU 209 HB3 0.20 0.07 0.17 -0.04 1.64 2.04 1sjsA1 LEU 209 HG 0.20 -0.00 -0.32 -0.04 1.64 1.48 1sjsA1 LEU 209 HD13 0.25 -0.01 -0.20 -0.04 0.93 0.93 1sjsA1 LEU 209 HD23 0.31 -0.02 -0.02 -0.04 0.89 1.11 1sjsA1 VAL 210 H -0.00 0.58 0.02 -0.55 8.24 8.29 1sjsA1 VAL 210 HA -0.09 -0.01 0.35 -0.75 4.13 3.62 1sjsA1 VAL 210 HB -0.08 0.07 0.07 -0.04 2.12 2.14 1sjsA1 VAL 210 HG13 -0.15 -0.01 -0.06 -0.04 0.97 0.72 1sjsA1 VAL 210 HG23 -0.27 0.05 0.01 -0.04 0.95 0.70 1sjsA1 ARG 211 H 0.02 0.65 -0.22 -0.55 8.46 8.36 1sjsA1 ARG 211 HA 0.13 0.00 0.28 -0.75 4.34 4.00 1sjsA1 ARG 211 HB2 0.10 0.05 0.06 -0.04 1.90 2.06 1sjsA1 ARG 211 HB3 0.10 0.09 0.09 -0.04 1.80 2.04 1sjsA1 ARG 211 HG2 0.19 0.02 -0.18 -0.04 1.67 1.67 1sjsA1 ARG 211 HG3 0.34 -0.02 -0.02 -0.04 1.67 1.92 1sjsA1 ARG 211 HD2 0.07 0.00 -0.05 -0.04 3.22 3.21 1sjsA1 ARG 211 HD3 0.06 0.03 -0.05 -0.04 3.22 3.21 1sjsA1 ALA 212 H 0.06 0.40 -0.23 -0.55 8.40 8.09 1sjsA1 ALA 212 HA 0.06 0.03 0.29 -0.75 4.34 3.97 1sjsA1 ALA 212 HB3 0.18 0.04 0.06 -0.04 1.41 1.65 1sjsA1 ALA 213 H -0.33 0.43 -0.29 -0.55 8.40 7.66 1sjsA1 ALA 213 HA -1.81 0.01 0.32 -0.75 4.34 2.11 1sjsA1 ALA 213 HB3 -0.43 0.02 0.04 -0.04 1.41 1.00 1sjsA1 ILE 214 H -0.31 0.58 -0.10 -0.55 8.25 7.87 1sjsA1 ILE 214 HA -0.27 -0.01 0.34 -0.75 4.18 3.49 1sjsA1 ILE 214 HB -0.85 0.12 0.08 -0.04 1.89 1.20 1sjsA1 ILE 214 HG12 -0.32 -0.04 -0.06 -0.04 1.49 1.03 1sjsA1 ILE 214 HG13 -0.31 0.07 0.01 -0.04 1.21 0.94 1sjsA1 ILE 214 HG23 -0.88 -0.00 -0.13 -0.04 0.93 -0.12 1sjsA1 ILE 214 HD13 -0.34 -0.01 -0.10 -0.04 0.88 0.39 1sjsA1 GLU 215 H -0.15 0.63 -0.10 -0.55 8.60 8.43 1sjsA1 GLU 215 HA 0.03 -0.00 0.34 -0.75 4.29 3.90 1sjsA1 GLU 215 HB2 0.07 0.12 0.13 -0.04 2.09 2.37 1sjsA1 GLU 215 HB3 0.08 -0.01 -0.00 -0.04 1.99 2.02 1sjsA1 GLU 215 HG2 0.15 0.23 -0.01 -0.04 2.34 2.67 1sjsA1 GLU 215 HG3 0.12 -0.08 -0.18 -0.04 2.34 2.16 1sjsA1 TYR 216 H 0.04 0.68 -0.23 -0.55 8.29 8.23 1sjsA1 TYR 216 HA 0.07 0.02 0.30 -0.75 4.56 4.19 1sjsA1 TYR 216 HB2 0.20 0.04 0.05 -0.04 3.06 3.31 1sjsA1 TYR 216 HB3 -0.09 0.17 0.11 -0.04 2.98 3.12 1sjsA1 TYR 216 HD2 0.21 0.01 -0.20 -0.04 7.15 7.13 1sjsA1 TYR 216 HE2 0.16 0.00 -0.14 -0.04 6.85 6.83 1sjsA1 ALA 217 H 0.03 0.47 -0.18 -0.55 8.40 8.17 1sjsA1 ALA 217 HA 0.06 -0.03 0.33 -0.75 4.34 3.95 1sjsA1 ALA 217 HB3 -0.03 0.02 -0.03 -0.04 1.41 1.33 1sjsA1 ILE 218 H -0.05 0.60 -0.20 -0.55 8.25 8.05 1sjsA1 ILE 218 HA -0.02 -0.01 0.48 -0.75 4.18 3.87 1sjsA1 ILE 218 HB 0.00 0.14 0.21 -0.04 1.89 2.19 1sjsA1 ILE 218 HG12 -0.00 -0.06 -0.01 -0.04 1.49 1.37 1sjsA1 ILE 218 HG13 -0.08 0.12 0.00 -0.04 1.21 1.20 1sjsA1 ILE 218 HG23 0.03 -0.03 -0.06 -0.04 0.93 0.82 1sjsA1 ILE 218 HD13 0.09 -0.02 -0.06 -0.04 0.88 0.86 1sjsA1 ALA 219 H -0.04 0.75 0.06 -0.55 8.40 8.63 1sjsA1 ALA 219 HA -0.03 -0.03 0.31 -0.75 4.34 3.83 1sjsA1 ALA 219 HB3 -0.07 -0.00 0.07 -0.04 1.41 1.36 1sjsA1 ASN 220 H -0.18 0.49 -0.36 -0.55 8.53 7.93 1sjsA1 ASN 220 HA -0.10 0.17 0.87 -0.75 4.76 4.95 1sjsA1 ASN 220 HB2 -0.34 0.02 -0.04 -0.04 2.88 2.47 1sjsA1 ASN 220 HB3 -0.14 -0.06 0.07 -0.04 2.79 2.62 1sjsA1 ASN 220 HD21 -0.87 -0.06 -0.12 -0.04 7.03 5.95 1sjsA1 ASN 220 HD22 -1.62 0.20 -0.03 -0.04 7.74 6.25 1sjsA1 ASP 221 H -0.05 0.44 -0.30 -0.55 8.40 7.94 1sjsA1 ASP 221 HA -0.01 -0.01 0.39 -0.75 4.63 4.25 1sjsA1 ASP 221 HB2 -0.01 -0.00 -0.15 -0.04 2.71 2.51 1sjsA1 ASP 221 HB3 -0.01 0.10 0.03 -0.04 2.70 2.78 1sjsA1 ARG 222 H -0.01 0.61 0.09 -0.55 8.46 8.60 1sjsA1 ARG 222 HA 0.03 0.16 0.65 -0.75 4.34 4.43 1sjsA1 ARG 222 HB2 0.05 -0.07 0.01 -0.04 1.90 1.84 1sjsA1 ARG 222 HB3 0.07 -0.14 0.10 -0.04 1.80 1.80 1sjsA1 ARG 222 HG2 0.02 0.06 -0.17 -0.04 1.67 1.54 1sjsA1 ARG 222 HG3 0.23 -0.08 -0.11 -0.04 1.67 1.67 1sjsA1 ARG 222 HD2 0.06 0.14 -0.17 -0.04 3.22 3.20 1sjsA1 ARG 222 HD3 0.09 0.04 -0.15 -0.04 3.22 3.15 1sjsA1 ASP 223 H 0.02 0.12 0.16 -0.55 8.40 8.15 1sjsA1 ASP 223 HA -0.00 0.18 0.61 -0.75 4.63 4.66 1sjsA1 ASP 223 HB2 -0.01 0.01 0.06 -0.04 2.71 2.73 1sjsA1 ASP 223 HB3 -0.01 -0.01 0.07 -0.04 2.70 2.71 1sjsA1 SER 224 H -0.00 0.09 0.10 -0.55 8.46 8.10 1sjsA1 SER 224 HA -0.06 0.15 0.62 -0.75 4.49 4.45 1sjsA1 SER 224 HB2 -0.13 0.05 0.02 -0.04 3.95 3.84 1sjsA1 SER 224 HB3 -0.09 0.07 -0.06 -0.04 3.93 3.80 1sjsA1 VAL 225 H -0.11 0.68 0.30 -0.55 8.24 8.57 1sjsA1 VAL 225 HA -0.05 0.25 0.89 -0.75 4.13 4.46 1sjsA1 VAL 225 HB -0.14 -0.01 0.09 -0.04 2.12 2.02 1sjsA1 VAL 225 HG13 -0.15 -0.03 -0.26 -0.04 0.97 0.50 1sjsA1 VAL 225 HG23 -0.13 0.00 -0.27 -0.04 0.95 0.51 1sjsA1 THR 226 H -0.05 0.64 0.28 -0.55 8.28 8.61 1sjsA1 THR 226 HA -0.14 0.26 0.98 -0.75 4.39 4.74 1sjsA1 THR 226 HB -0.07 -0.05 0.09 -0.04 4.32 4.25 1sjsA1 THR 226 HG23 -0.04 -0.03 -0.32 -0.04 1.22 0.79 1sjsA1 LEU 227 H -0.15 0.78 0.37 -0.55 8.37 8.82 1sjsA1 LEU 227 HA 0.03 0.25 0.86 -0.75 4.35 4.73 1sjsA1 LEU 227 HB2 -0.16 -0.04 0.25 -0.04 1.64 1.65 1sjsA1 LEU 227 HB3 0.01 -0.08 0.04 -0.04 1.64 1.57 1sjsA1 LEU 227 HG -0.30 0.11 -0.03 -0.04 1.64 1.38 1sjsA1 LEU 227 HD13 -0.64 -0.01 -0.07 -0.04 0.93 0.17 1sjsA1 LEU 227 HD23 -0.18 -0.00 -0.07 -0.04 0.89 0.61 1sjsA1 VAL 228 H -0.03 0.64 0.37 -0.55 8.24 8.67 1sjsA1 VAL 228 HA -0.12 0.30 0.98 -0.75 4.13 4.53 1sjsA1 VAL 228 HB -0.26 -0.02 0.07 -0.04 2.12 1.86 1sjsA1 VAL 228 HG13 -0.24 -0.03 -0.13 -0.04 0.97 0.53 1sjsA1 VAL 228 HG23 -0.87 0.05 -0.15 -0.04 0.95 -0.06 1sjsA1 HIS 229 H -0.33 0.51 0.44 -0.55 8.41 8.49 1sjsA1 HIS 229 HA -0.12 0.07 0.76 -0.75 4.63 4.59 1sjsA1 HIS 229 HB2 0.00 -0.13 -0.04 -0.04 3.26 3.05 1sjsA1 HIS 229 HB3 0.06 0.21 -0.26 -0.04 3.20 3.17 1sjsA1 HIS 229 HD2 0.02 0.35 -0.19 -0.04 6.97 7.11 1sjsA1 HIS 229 HE1 0.06 0.06 -0.12 -0.04 7.75 7.70 1sjsA1 LYS 230 H 0.01 0.23 0.08 -0.55 8.42 8.19 1sjsA1 LYS 230 HA -0.08 0.14 0.88 -0.75 4.32 4.50 1sjsA1 LYS 230 HB2 -0.05 0.02 0.09 -0.04 1.87 1.89 1sjsA1 LYS 230 HB3 -0.03 0.02 0.26 -0.04 1.79 2.01 1sjsA1 LYS 230 HG2 -0.02 0.12 0.10 -0.04 1.46 1.62 1sjsA1 LYS 230 HG3 -0.02 -0.09 0.17 -0.04 1.46 1.48 1sjsA1 LYS 230 HD2 -0.05 -0.08 0.18 -0.04 1.69 1.70 1sjsA1 LYS 230 HD3 -0.02 0.03 0.07 -0.04 1.68 1.72 1sjsA1 LYS 230 HE2 -0.01 -0.08 0.03 -0.04 2.99 2.89 1sjsA1 LYS 230 HE3 -0.02 0.03 0.04 -0.04 2.99 3.00 1sjsA1 GLY 231 H 0.39 0.28 -0.42 -0.55 8.43 8.13 1sjsA1 GLY 231 HA2 0.08 0.05 0.22 -0.51 4.01 3.86 1sjsA1 GLY 231 HA3 0.26 0.17 0.10 -0.51 4.01 4.02 1sjsA1 ASN 232 H 0.05 0.02 -0.29 -0.55 8.53 7.76 1sjsA1 ASN 232 HA 0.01 0.18 0.42 -0.75 4.76 4.62 1sjsA1 ASN 232 HB2 0.01 0.11 0.02 -0.04 2.88 2.98 1sjsA1 ASN 232 HB3 0.03 0.03 0.05 -0.04 2.79 2.86 1sjsA1 ASN 232 HD21 -0.00 -0.03 -0.03 -0.04 7.03 6.93 1sjsA1 ASN 232 HD22 0.00 0.10 -0.04 -0.04 7.74 7.76 1sjsA1 ILE 233 H -0.01 0.01 -0.35 -0.55 8.25 7.36 1sjsA1 ILE 233 HA -0.03 0.27 0.85 -0.75 4.18 4.51 1sjsA1 ILE 233 HB -0.01 -0.07 0.16 -0.04 1.89 1.92 1sjsA1 ILE 233 HG12 -0.01 -0.15 -0.08 -0.04 1.49 1.22 1sjsA1 ILE 233 HG13 -0.01 0.02 0.01 -0.04 1.21 1.19 1sjsA1 ILE 233 HG23 -0.01 0.02 -0.06 -0.04 0.93 0.83 1sjsA1 ILE 233 HD13 -0.01 0.06 -0.08 -0.04 0.88 0.81 1sjsA1 MET 234 H -0.02 0.41 0.16 -0.55 8.47 8.47 1sjsA1 MET 234 HA -0.07 0.22 0.78 -0.75 4.52 4.70 1sjsA1 MET 234 HB2 -0.01 -0.05 0.28 -0.04 2.15 2.33 1sjsA1 MET 234 HB3 -0.00 -0.09 0.17 -0.04 2.03 2.06 1sjsA1 MET 234 HG2 -0.00 0.11 0.02 -0.04 2.63 2.71 1sjsA1 MET 234 HG3 -0.01 -0.00 -0.04 -0.04 2.56 2.46 1sjsA1 MET 234 HE3 -0.02 0.02 0.10 -0.04 2.10 2.16 1sjsA1 LYS 235 H -0.22 0.47 -0.06 -0.55 8.42 8.06 1sjsA1 LYS 235 HA -0.12 0.11 0.44 -0.75 4.32 4.00 1sjsA1 LYS 235 HB2 -0.83 -0.03 0.13 -0.04 1.87 1.10 1sjsA1 LYS 235 HB3 -0.34 0.04 0.01 -0.04 1.79 1.45 1sjsA1 LYS 235 HG2 -0.14 0.11 -0.01 -0.04 1.46 1.38 1sjsA1 LYS 235 HG3 -0.20 0.07 -0.13 -0.04 1.46 1.15 1sjsA1 LYS 235 HD2 -0.34 -0.02 0.04 -0.04 1.69 1.33 1sjsA1 LYS 235 HD3 -0.21 -0.01 0.01 -0.04 1.68 1.42 1sjsA1 LYS 235 HE2 -0.08 -0.00 0.03 -0.04 2.99 2.90 1sjsA1 LYS 235 HE3 -0.11 0.10 0.05 -0.04 2.99 2.99 1sjsA1 PHE 236 H -0.37 0.18 -0.01 -0.55 8.34 7.59 1sjsA1 PHE 236 HA -0.09 0.17 0.44 -0.75 4.62 4.39 1sjsA1 PHE 236 HB2 0.01 0.00 0.07 -0.04 3.15 3.19 1sjsA1 PHE 236 HB3 0.01 0.07 0.17 -0.04 3.06 3.27 1sjsA1 PHE 236 HD2 -0.02 0.02 -0.05 -0.04 7.28 7.18 1sjsA1 PHE 236 HE2 -0.01 0.05 -0.01 -0.04 7.38 7.37 1sjsA1 PHE 236 HZ -0.01 0.06 0.00 -0.04 7.32 7.33 1sjsA1 THR 237 H 0.03 0.06 -0.66 -0.55 8.28 7.16 1sjsA1 THR 237 HA 0.13 0.29 0.88 -0.75 4.39 4.93 1sjsA1 THR 237 HB 0.07 -0.03 -0.03 -0.04 4.32 4.30 1sjsA1 THR 237 HG23 0.12 0.04 -0.13 -0.04 1.22 1.21 1sjsA1 GLU 238 H 0.02 0.23 0.16 -0.55 8.60 8.47 1sjsA1 GLU 238 HA 0.04 0.06 0.37 -0.75 4.29 4.02 1sjsA1 GLU 238 HB2 0.03 0.30 -0.01 -0.04 2.09 2.37 1sjsA1 GLU 238 HB3 0.07 -0.30 -0.07 -0.04 1.99 1.66 1sjsA1 GLU 238 HG2 -0.01 0.00 0.11 -0.04 2.34 2.40 1sjsA1 GLU 238 HG3 -0.02 0.09 0.10 -0.04 2.34 2.47 1sjsA1 GLY 239 H -0.01 0.54 0.17 -0.55 8.43 8.57 1sjsA1 GLY 239 HA2 -0.08 -0.05 0.45 -0.51 4.01 3.82 1sjsA1 GLY 239 HA3 -0.07 0.20 0.41 -0.51 4.01 4.05 1sjsA1 ALA 240 H -0.13 0.19 -0.35 -0.55 8.40 7.56 1sjsA1 ALA 240 HA -0.62 0.05 0.34 -0.75 4.34 3.36 1sjsA1 ALA 240 HB3 -0.85 0.03 -0.09 -0.04 1.41 0.46 1sjsA1 PHE 241 H 0.05 0.36 -0.41 -0.55 8.34 7.79 1sjsA1 PHE 241 HA 0.28 -0.00 0.34 -0.75 4.62 4.48 1sjsA1 PHE 241 HB2 0.08 -0.02 0.10 -0.04 3.15 3.28 1sjsA1 PHE 241 HB3 -0.01 0.21 0.22 -0.04 3.06 3.44 1sjsA1 PHE 241 HD2 0.06 -0.01 -0.13 -0.04 7.28 7.16 1sjsA1 PHE 241 HE2 0.01 0.10 -0.10 -0.04 7.38 7.35 1sjsA1 PHE 241 HZ 0.01 0.08 -0.24 -0.04 7.32 7.12 1sjsA1 LYS 242 H -0.01 0.37 -0.12 -0.55 8.42 8.11 1sjsA1 LYS 242 HA -0.18 0.04 0.34 -0.75 4.32 3.76 1sjsA1 LYS 242 HB2 -0.56 -0.03 0.00 -0.04 1.87 1.24 1sjsA1 LYS 242 HB3 -0.48 0.02 0.14 -0.04 1.79 1.42 1sjsA1 LYS 242 HG2 0.02 0.02 -0.26 -0.04 1.46 1.20 1sjsA1 LYS 242 HG3 -0.22 -0.02 -0.07 -0.04 1.46 1.10 1sjsA1 LYS 242 HD2 -0.30 -0.14 -0.01 -0.04 1.69 1.20 1sjsA1 LYS 242 HD3 -0.10 0.11 -0.13 -0.04 1.68 1.52 1sjsA1 LYS 242 HE2 0.11 0.06 -0.11 -0.04 2.99 3.00 1sjsA1 LYS 242 HE3 0.09 -0.04 -0.09 -0.04 2.99 2.91 1sjsA1 ASP 243 H -0.20 0.45 -0.27 -0.55 8.40 7.82 1sjsA1 ASP 243 HA 0.03 0.07 0.43 -0.75 4.63 4.40 1sjsA1 ASP 243 HB2 -0.42 0.04 0.17 -0.04 2.71 2.46 1sjsA1 ASP 243 HB3 -0.18 -0.01 -0.01 -0.04 2.70 2.46 1sjsA1 TRP 244 H -0.22 0.67 0.01 -0.55 7.97 7.89 1sjsA1 TRP 244 HA -0.03 0.01 0.38 -0.75 4.62 4.22 1sjsA1 TRP 244 HB2 -0.15 0.10 0.12 -0.04 3.23 3.27 1sjsA1 TRP 244 HB3 -0.09 -0.05 0.02 -0.04 3.23 3.07 1sjsA1 TRP 244 HD1 -0.01 0.02 0.01 -0.04 7.22 7.20 1sjsA1 TRP 244 HE1 0.00 0.02 0.01 -0.04 10.20 10.19 1sjsA1 TRP 244 HE3 -0.01 -0.01 -0.22 -0.04 7.59 7.31 1sjsA1 TRP 244 HZ2 0.02 0.02 0.02 -0.04 7.44 7.46 1sjsA1 TRP 244 HZ3 0.08 -0.06 -0.50 -0.04 7.13 6.62 1sjsA1 TRP 244 HH2 0.05 0.20 -0.00 -0.04 7.19 7.39 1sjsA1 GLY 245 H -0.10 0.51 -0.33 -0.55 8.43 7.97 1sjsA1 GLY 245 HA2 -0.13 -0.01 0.35 -0.51 4.01 3.71 1sjsA1 GLY 245 HA3 -0.27 0.06 0.24 -0.51 4.01 3.54 1sjsA1 TYR 246 H 0.03 0.52 -0.11 -0.55 8.29 8.18 1sjsA1 TYR 246 HA 0.00 0.03 0.40 -0.75 4.56 4.25 1sjsA1 TYR 246 HB2 -0.01 0.10 0.19 -0.04 3.06 3.30 1sjsA1 TYR 246 HB3 0.02 0.00 -0.04 -0.04 2.98 2.93 1sjsA1 TYR 246 HD2 0.01 -0.03 -0.02 -0.04 7.15 7.06 1sjsA1 TYR 246 HE2 0.07 0.00 -0.10 -0.04 6.85 6.78 1sjsA1 GLN 247 H 0.15 0.54 -0.18 -0.55 8.47 8.44 1sjsA1 GLN 247 HA 0.10 0.02 0.40 -0.75 4.36 4.14 1sjsA1 GLN 247 HB2 0.13 0.04 0.08 -0.04 2.15 2.36 1sjsA1 GLN 247 HB3 0.18 0.08 0.17 -0.04 2.02 2.41 1sjsA1 GLN 247 HG2 0.09 -0.01 -0.17 -0.04 2.40 2.27 1sjsA1 GLN 247 HG3 0.09 -0.01 0.04 -0.04 2.39 2.46 1sjsA1 GLN 247 HE21 0.12 -0.03 -0.02 -0.04 6.97 7.00 1sjsA1 GLN 247 HE22 0.08 0.02 -0.01 -0.04 7.69 7.74 1sjsA1 LEU 248 H 0.10 0.58 -0.17 -0.55 8.37 8.34 1sjsA1 LEU 248 HA 0.07 -0.03 0.38 -0.75 4.35 4.02 1sjsA1 LEU 248 HB2 0.05 -0.01 0.12 -0.04 1.64 1.76 1sjsA1 LEU 248 HB3 0.06 0.15 0.11 -0.04 1.64 1.92 1sjsA1 LEU 248 HG 0.17 -0.06 -0.07 -0.04 1.64 1.65 1sjsA1 LEU 248 HD13 0.03 -0.03 -0.00 -0.04 0.93 0.89 1sjsA1 LEU 248 HD23 0.17 -0.00 -0.15 -0.04 0.89 0.87 1sjsA1 ALA 249 H 0.11 0.45 -0.20 -0.55 8.40 8.21 1sjsA1 ALA 249 HA 0.31 0.01 0.31 -0.75 4.34 4.22 1sjsA1 ALA 249 HB3 0.09 0.04 0.03 -0.04 1.41 1.53 1sjsA1 ARG 250 H 0.12 0.43 -0.26 -0.55 8.46 8.20 1sjsA1 ARG 250 HA 0.09 0.04 0.46 -0.75 4.34 4.18 1sjsA1 ARG 250 HB2 0.07 -0.02 0.21 -0.04 1.90 2.12 1sjsA1 ARG 250 HB3 0.05 0.01 0.06 -0.04 1.80 1.88 1sjsA1 ARG 250 HG2 0.07 0.01 -0.03 -0.04 1.67 1.68 1sjsA1 ARG 250 HG3 0.11 0.37 0.11 -0.04 1.67 2.22 1sjsA1 ARG 250 HD2 0.03 -0.02 -0.02 -0.04 3.22 3.17 1sjsA1 ARG 250 HD3 0.03 -0.03 -0.09 -0.04 3.22 3.09 1sjsA1 GLU 251 H 0.06 0.51 0.08 -0.55 8.60 8.71 1sjsA1 GLU 251 HA 0.01 0.02 0.36 -0.75 4.29 3.93 1sjsA1 GLU 251 HB2 0.02 -0.01 0.16 -0.04 2.09 2.22 1sjsA1 GLU 251 HB3 -0.00 -0.04 0.03 -0.04 1.99 1.93 1sjsA1 GLU 251 HG2 0.02 -0.03 0.06 -0.04 2.34 2.34 1sjsA1 GLU 251 HG3 0.05 0.14 0.16 -0.04 2.34 2.65 1sjsA1 GLU 252 H 0.01 0.57 0.04 -0.55 8.60 8.67 1sjsA1 GLU 252 HA -0.18 0.14 0.76 -0.75 4.29 4.25 1sjsA1 GLU 252 HB2 -0.16 0.11 0.09 -0.04 2.09 2.08 1sjsA1 GLU 252 HB3 -0.71 -0.00 -0.04 -0.04 1.99 1.20 1sjsA1 GLU 252 HG2 -0.15 0.02 -0.00 -0.04 2.34 2.16 1sjsA1 GLU 252 HG3 -0.08 -0.07 -0.01 -0.04 2.34 2.14 1sjsA1 PHE 253 H 0.13 0.32 -0.09 -0.55 8.34 8.15 1sjsA1 PHE 253 HA 0.00 0.22 0.99 -0.75 4.62 5.08 1sjsA1 PHE 253 HB2 0.01 0.04 0.12 -0.04 3.15 3.28 1sjsA1 PHE 253 HB3 0.00 -0.02 0.13 -0.04 3.06 3.13 1sjsA1 PHE 253 HD2 -0.00 0.04 -0.10 -0.04 7.28 7.17 1sjsA1 PHE 253 HE2 -0.01 -0.04 -0.10 -0.04 7.38 7.18 1sjsA1 PHE 253 HZ -0.01 -0.01 -0.05 -0.04 7.32 7.21 1sjsA1 GLY 254 H 0.04 0.25 -0.23 -0.55 8.43 7.95 1sjsA1 GLY 254 HA2 0.04 0.08 0.37 -0.51 4.01 3.99 1sjsA1 GLY 254 HA3 0.05 -0.05 0.39 -0.51 4.01 3.89 1sjsA1 GLY 255 H 0.11 0.30 0.01 -0.55 8.43 8.30 1sjsA1 GLY 255 HA2 0.08 0.28 0.49 -0.51 4.01 4.35 1sjsA1 GLY 255 HA3 0.10 -0.13 0.01 -0.51 4.01 3.48 1sjsA1 GLU 256 H 0.06 0.47 0.37 -0.55 8.60 8.95 1sjsA1 GLU 256 HA 0.04 0.12 0.92 -0.75 4.29 4.62 1sjsA1 GLU 256 HB2 0.04 0.01 0.16 -0.04 2.09 2.26 1sjsA1 GLU 256 HB3 0.03 -0.00 0.06 -0.04 1.99 2.04 1sjsA1 GLU 256 HG2 0.03 -0.06 -0.00 -0.04 2.34 2.26 1sjsA1 GLU 256 HG3 0.04 0.15 -0.25 -0.04 2.34 2.23 1sjsA1 LEU 257 H 0.03 0.08 0.12 -0.55 8.37 8.06 1sjsA1 LEU 257 HA 0.05 0.29 0.48 -0.75 4.35 4.41 1sjsA1 LEU 257 HB2 0.01 -0.11 0.08 -0.04 1.64 1.57 1sjsA1 LEU 257 HB3 -0.00 0.03 -0.14 -0.04 1.64 1.49 1sjsA1 LEU 257 HG 0.00 -0.05 -0.00 -0.04 1.64 1.55 1sjsA1 LEU 257 HD13 -0.02 -0.01 -0.02 -0.04 0.93 0.84 1sjsA1 LEU 257 HD23 -0.05 0.08 -0.17 -0.04 0.89 0.71 1sjsA1 ILE 258 H 0.08 0.82 0.21 -0.55 8.25 8.81 1sjsA1 ILE 258 HA 0.05 0.11 0.78 -0.75 4.18 4.36 1sjsA1 ILE 258 HB 0.15 -0.03 0.07 -0.04 1.89 2.04 1sjsA1 ILE 258 HG12 0.10 0.00 -0.20 -0.04 1.49 1.35 1sjsA1 ILE 258 HG13 0.15 0.12 -0.34 -0.04 1.21 1.10 1sjsA1 ILE 258 HG23 0.08 -0.01 -0.10 -0.04 0.93 0.86 1sjsA1 ILE 258 HD13 0.25 -0.01 -0.19 -0.04 0.88 0.88 1sjsA1 ASP 259 H 0.01 0.23 0.12 -0.55 8.40 8.20 1sjsA1 ASP 259 HA -0.02 0.05 0.31 -0.75 4.63 4.21 1sjsA1 ASP 259 HB2 -0.04 0.01 -0.04 -0.04 2.71 2.60 1sjsA1 ASP 259 HB3 -0.08 0.12 -0.10 -0.04 2.70 2.60 1sjsA1 GLY 260 H -0.01 0.11 -0.69 -0.55 8.43 7.30 1sjsA1 GLY 260 HA2 -0.02 -0.01 0.21 -0.51 4.01 3.67 1sjsA1 GLY 260 HA3 -0.03 0.04 0.40 -0.51 4.01 3.91 1sjsA1 GLY 261 H -0.07 0.24 -0.78 -0.55 8.43 7.27 1sjsA1 GLY 261 HA2 -0.10 0.02 0.40 -0.51 4.01 3.81 1sjsA1 GLY 261 HA3 -0.17 -0.01 0.30 -0.51 4.01 3.62 1sjsA1 PRO 262 HA -0.21 0.09 0.33 -0.51 4.44 4.13 1sjsA1 PRO 262 HB2 -0.19 -0.01 -0.01 -0.04 2.28 2.03 1sjsA1 PRO 262 HB3 -0.12 -0.01 0.10 -0.04 2.02 1.95 1sjsA1 PRO 262 HG2 0.15 0.00 0.09 -0.04 2.03 2.23 1sjsA1 PRO 262 HG3 0.05 -0.01 0.08 -0.04 2.03 2.11 1sjsA1 PRO 262 HD2 -0.19 0.08 0.23 -0.04 3.68 3.76 1sjsA1 PRO 262 HD3 -0.08 0.12 0.20 -0.04 3.65 3.85 1sjsA1 TRP 263 H 0.17 -0.02 -0.27 -0.55 7.97 7.31 1sjsA1 TRP 263 HA 0.17 0.18 0.57 -0.75 4.62 4.78 1sjsA1 TRP 263 HB2 0.03 -0.05 0.07 -0.04 3.23 3.24 1sjsA1 TRP 263 HB3 0.07 0.12 0.03 -0.04 3.23 3.40 1sjsA1 TRP 263 HD1 0.15 -0.07 -0.00 -0.04 7.22 7.26 1sjsA1 TRP 263 HE1 0.13 -0.00 0.11 -0.04 10.20 10.40 1sjsA1 TRP 263 HE3 0.04 0.05 -0.03 -0.04 7.59 7.60 1sjsA1 TRP 263 HZ2 0.09 -0.02 0.02 -0.04 7.44 7.49 1sjsA1 TRP 263 HZ3 0.02 0.03 -0.02 -0.04 7.13 7.12 1sjsA1 TRP 263 HH2 0.03 0.01 -0.01 -0.04 7.19 7.18 1sjsA1 LEU 264 H 0.29 0.44 0.41 -0.55 8.37 8.96 1sjsA1 LEU 264 HA 0.12 0.31 0.78 -0.75 4.35 4.81 1sjsA1 LEU 264 HB2 0.17 -0.08 0.00 -0.04 1.64 1.69 1sjsA1 LEU 264 HB3 0.11 -0.08 -0.11 -0.04 1.64 1.52 1sjsA1 LEU 264 HG 0.17 0.12 -0.06 -0.04 1.64 1.83 1sjsA1 LEU 264 HD13 0.22 -0.02 -0.06 -0.04 0.93 1.03 1sjsA1 LEU 264 HD23 0.04 0.01 -0.36 -0.04 0.89 0.55 1sjsA1 LYS 265 H 0.08 0.31 0.26 -0.55 8.42 8.52 1sjsA1 LYS 265 HA 0.05 0.26 0.81 -0.75 4.32 4.69 1sjsA1 LYS 265 HB2 0.05 0.00 -0.07 -0.04 1.87 1.81 1sjsA1 LYS 265 HB3 0.08 -0.01 -0.12 -0.04 1.79 1.70 1sjsA1 LYS 265 HG2 0.07 0.22 -0.00 -0.04 1.46 1.71 1sjsA1 LYS 265 HG3 0.05 -0.05 0.13 -0.04 1.46 1.54 1sjsA1 LYS 265 HD2 0.04 0.01 -0.06 -0.04 1.69 1.64 1sjsA1 LYS 265 HD3 0.06 -0.03 -0.09 -0.04 1.68 1.57 1sjsA1 LYS 265 HE2 0.04 0.05 -0.10 -0.04 2.99 2.94 1sjsA1 LYS 265 HE3 0.04 -0.01 -0.02 -0.04 2.99 2.96 1sjsA1 VAL 266 H 0.02 0.86 0.23 -0.55 8.24 8.81 1sjsA1 VAL 266 HA 0.06 0.25 0.85 -0.75 4.13 4.54 1sjsA1 VAL 266 HB -0.02 -0.04 0.08 -0.04 2.12 2.10 1sjsA1 VAL 266 HG13 0.06 0.08 -0.13 -0.04 0.97 0.94 1sjsA1 VAL 266 HG23 0.03 -0.02 -0.17 -0.04 0.95 0.74 1sjsA1 LYS 267 H 0.05 0.25 0.12 -0.55 8.42 8.28 1sjsA1 LYS 267 HA 0.03 0.21 0.72 -0.75 4.32 4.53 1sjsA1 ASN 268 H 0.02 0.80 0.22 -0.55 8.53 9.03 1sjsA1 ASN 268 HA 0.03 0.15 0.58 -0.75 4.76 4.77 1sjsA1 ASN 268 HB2 0.00 0.16 0.13 -0.04 2.88 3.13 1sjsA1 ASN 268 HB3 0.01 -0.24 0.27 -0.04 2.79 2.79 1sjsA1 ASN 268 HD21 -0.01 0.34 0.18 -0.04 7.03 7.50 1sjsA1 ASN 268 HD22 -0.00 0.04 0.12 -0.04 7.74 7.85 1sjsA1 PRO 269 HA 0.02 0.08 0.33 -0.51 4.44 4.36 1sjsA1 PRO 269 HB2 0.02 0.02 0.07 -0.04 2.28 2.35 1sjsA1 PRO 269 HB3 0.03 0.05 0.12 -0.04 2.02 2.18 1sjsA1 PRO 269 HG2 0.04 0.01 0.02 -0.04 2.03 2.06 1sjsA1 PRO 269 HG3 0.05 0.05 0.08 -0.04 2.03 2.18 1sjsA1 PRO 269 HD2 0.05 0.02 0.28 -0.04 3.68 3.99 1sjsA1 PRO 269 HD3 0.06 0.40 0.33 -0.04 3.65 4.40 1sjsA1 ASN 270 H 0.02 -0.03 -0.54 -0.55 8.53 7.43 1sjsA1 ASN 270 HA 0.01 0.23 0.94 -0.75 4.76 5.19 1sjsA1 ASN 270 HB2 0.01 0.04 -0.03 -0.04 2.88 2.86 1sjsA1 ASN 270 HB3 0.01 0.02 0.05 -0.04 2.79 2.83 1sjsA1 ASN 270 HD21 0.01 -0.00 -0.09 -0.04 7.03 6.91 1sjsA1 ASN 270 HD22 0.01 0.12 -0.09 -0.04 7.74 7.73 1sjsA1 THR 271 H 0.01 0.01 0.06 -0.55 8.28 7.81 1sjsA1 THR 271 HA 0.01 0.29 1.05 -0.75 4.39 4.98 1sjsA1 THR 271 HB 0.01 0.01 0.10 -0.04 4.32 4.40 1sjsA1 THR 271 HG23 0.00 0.02 -0.11 -0.04 1.22 1.09 1sjsA1 GLY 272 H 0.01 0.58 0.21 -0.55 8.43 8.69 1sjsA1 GLY 272 HA2 0.01 0.03 0.28 -0.51 4.01 3.83 1sjsA1 GLY 272 HA3 0.01 0.11 0.54 -0.51 4.01 4.17 1sjsA1 LYS 273 H 0.01 -0.02 -0.37 -0.55 8.42 7.49 1sjsA1 LYS 273 HA 0.01 0.05 0.35 -0.75 4.32 3.98 1sjsA1 LYS 273 HB2 0.01 0.04 0.01 -0.04 1.87 1.89 1sjsA1 LYS 273 HB3 0.01 -0.04 0.02 -0.04 1.79 1.73 1sjsA1 LYS 273 HG2 0.00 0.06 -0.37 -0.04 1.46 1.12 1sjsA1 LYS 273 HG3 0.01 -0.05 -0.00 -0.04 1.46 1.37 1sjsA1 LYS 273 HD2 0.00 0.12 -0.27 -0.04 1.69 1.50 1sjsA1 LYS 273 HD3 0.00 -0.04 -0.19 -0.04 1.68 1.42 1sjsA1 LYS 273 HE2 0.01 -0.06 -0.05 -0.04 2.99 2.85 1sjsA1 LYS 273 HE3 0.01 -0.05 -0.05 -0.04 2.99 2.86 1sjsA1 GLU 274 H 0.01 0.13 0.14 -0.55 8.60 8.34 1sjsA1 GLU 274 HA 0.02 0.16 0.70 -0.75 4.29 4.41 1sjsA1 GLU 274 HB2 0.02 -0.03 0.19 -0.04 2.09 2.23 1sjsA1 GLU 274 HB3 0.03 -0.02 -0.03 -0.04 1.99 1.93 1sjsA1 GLU 274 HG2 0.02 0.10 -0.03 -0.04 2.34 2.38 1sjsA1 GLU 274 HG3 0.02 -0.04 0.03 -0.04 2.34 2.31 1sjsA1 ILE 275 H 0.01 0.80 0.26 -0.55 8.25 8.77 1sjsA1 ILE 275 HA -0.02 0.32 0.68 -0.75 4.18 4.41 1sjsA1 ILE 275 HB -0.03 -0.08 0.09 -0.04 1.89 1.83 1sjsA1 ILE 275 HG12 -0.02 0.27 -0.12 -0.04 1.49 1.59 1sjsA1 ILE 275 HG13 -0.01 0.00 -0.06 -0.04 1.21 1.10 1sjsA1 ILE 275 HG23 -0.06 -0.02 -0.40 -0.04 0.93 0.42 1sjsA1 ILE 275 HD13 -0.04 -0.04 -0.20 -0.04 0.88 0.56 1sjsA1 VAL 276 H -0.04 0.52 0.40 -0.55 8.24 8.58 1sjsA1 VAL 276 HA 0.01 0.20 0.78 -0.75 4.13 4.37 1sjsA1 VAL 276 HB -0.12 -0.04 0.16 -0.04 2.12 2.09 1sjsA1 VAL 276 HG13 -0.15 -0.02 -0.15 -0.04 0.97 0.61 1sjsA1 VAL 276 HG23 0.03 0.04 0.04 -0.04 0.95 1.01 1sjsA1 ILE 277 H 0.01 0.68 0.25 -0.55 8.25 8.64 1sjsA1 ILE 277 HA -0.13 0.24 1.00 -0.75 4.18 4.54 1sjsA1 ILE 277 HB 0.13 -0.12 0.17 -0.04 1.89 2.03 1sjsA1 ILE 277 HG12 -0.01 0.09 -0.24 -0.04 1.49 1.29 1sjsA1 ILE 277 HG13 -0.00 -0.03 -0.11 -0.04 1.21 1.03 1sjsA1 ILE 277 HG23 -0.14 -0.01 -0.07 -0.04 0.93 0.67 1sjsA1 ILE 277 HD13 -0.12 0.01 -0.16 -0.04 0.88 0.57 1sjsA1 LYS 278 H -0.28 0.56 0.30 -0.55 8.42 8.44 1sjsA1 LYS 278 HA -0.32 0.15 0.85 -0.75 4.32 4.24 1sjsA1 LYS 278 HB2 -1.28 -0.09 0.14 -0.04 1.87 0.61 1sjsA1 LYS 278 HB3 -2.23 0.06 -0.07 -0.04 1.79 -0.49 1sjsA1 LYS 278 HG2 -0.51 0.08 -0.16 -0.04 1.46 0.82 1sjsA1 LYS 278 HG3 -0.36 -0.09 -0.17 -0.04 1.46 0.80 1sjsA1 LYS 278 HD2 -0.76 -0.04 -0.08 -0.04 1.69 0.77 1sjsA1 LYS 278 HD3 -1.20 0.02 -0.09 -0.04 1.68 0.37 1sjsA1 LYS 278 HE2 -0.31 0.03 -0.09 -0.04 2.99 2.58 1sjsA1 LYS 278 HE3 -0.18 -0.11 -0.13 -0.04 2.99 2.54 1sjsA1 ASP 279 H 0.08 0.28 0.20 -0.55 8.40 8.42 1sjsA1 ASP 279 HA 0.01 0.12 0.81 -0.75 4.63 4.81 1sjsA1 ASP 279 HB2 0.30 0.08 0.14 -0.04 2.71 3.18 1sjsA1 ASP 279 HB3 0.01 0.05 -0.17 -0.04 2.70 2.55 1sjsA1 VAL 280 H 0.03 0.48 0.23 -0.55 8.24 8.44 1sjsA1 VAL 280 HA 0.13 0.16 0.75 -0.75 4.13 4.41 1sjsA1 VAL 280 HB 0.13 -0.03 -0.02 -0.04 2.12 2.15 1sjsA1 VAL 280 HG13 0.29 0.03 -0.21 -0.04 0.97 1.04 1sjsA1 VAL 280 HG23 -0.06 -0.02 -0.16 -0.04 0.95 0.67 1sjsA1 ILE 281 H -0.02 0.19 0.17 -0.55 8.25 8.05 1sjsA1 ILE 281 HA -0.45 0.38 0.83 -0.75 4.18 4.18 1sjsA1 ILE 281 HB -0.03 -0.06 0.16 -0.04 1.89 1.91 1sjsA1 ILE 281 HG12 -0.02 0.04 0.13 -0.04 1.49 1.61 1sjsA1 ILE 281 HG13 -0.01 0.08 0.07 -0.04 1.21 1.32 1sjsA1 ILE 281 HG23 -0.09 -0.05 0.16 -0.04 0.93 0.90 1sjsA1 ILE 281 HD13 -0.11 -0.01 -0.01 -0.04 0.88 0.71 1sjsA1 ALA 282 H -0.17 0.47 0.17 -0.55 8.40 8.32 1sjsA1 ALA 282 HA -0.00 0.12 0.27 -0.75 4.34 3.98 1sjsA1 ALA 282 HB3 -0.05 -0.01 -0.02 -0.04 1.41 1.29 1sjsA1 ASP 283 H -0.01 0.06 -0.12 -0.55 8.40 7.79 1sjsA1 ASP 283 HA 0.03 0.14 0.46 -0.75 4.63 4.51 1sjsA1 ASP 283 HB2 0.02 0.11 0.06 -0.04 2.71 2.85 1sjsA1 ASP 283 HB3 0.02 -0.01 0.08 -0.04 2.70 2.74 1sjsA1 ALA 284 H 0.02 0.18 -0.26 -0.55 8.40 7.79 1sjsA1 ALA 284 HA 0.02 0.14 0.51 -0.75 4.34 4.26 1sjsA1 ALA 284 HB3 0.05 0.02 0.10 -0.04 1.41 1.53 1sjsA1 PHE 285 H 0.13 0.45 -0.13 -0.55 8.34 8.23 1sjsA1 PHE 285 HA -0.17 0.07 0.34 -0.75 4.62 4.10 1sjsA1 PHE 285 HB2 -0.12 -0.04 -0.16 -0.04 3.15 2.79 1sjsA1 PHE 285 HB3 -0.10 0.11 0.03 -0.04 3.06 3.05 1sjsA1 PHE 285 HD2 -0.32 -0.02 -0.13 -0.04 7.28 6.77 1sjsA1 PHE 285 HE2 -0.61 0.05 -0.15 -0.04 7.38 6.63 1sjsA1 PHE 285 HZ -0.13 0.09 -0.14 -0.04 7.32 7.09 1sjsA1 LEU 286 H 0.04 0.38 -0.25 -0.55 8.37 7.99 1sjsA1 LEU 286 HA -0.17 0.05 0.27 -0.75 4.35 3.75 1sjsA1 LEU 286 HB2 -0.00 0.12 0.04 -0.04 1.64 1.76 1sjsA1 LEU 286 HB3 -0.02 0.03 -0.02 -0.04 1.64 1.58 1sjsA1 LEU 286 HG 0.08 0.08 0.03 -0.04 1.64 1.79 1sjsA1 LEU 286 HD13 0.07 -0.03 -0.05 -0.04 0.93 0.87 1sjsA1 LEU 286 HD23 0.04 -0.00 -0.08 -0.04 0.89 0.80 1sjsA1 GLN 287 H -0.06 0.20 -0.61 -0.55 8.47 7.46 1sjsA1 GLN 287 HA -0.05 0.11 0.56 -0.75 4.36 4.22 1sjsA1 GLN 287 HB2 -0.01 0.13 0.13 -0.04 2.15 2.35 1sjsA1 GLN 287 HB3 -0.01 -0.02 0.04 -0.04 2.02 1.99 1sjsA1 GLN 287 HG2 -0.01 -0.01 -0.02 -0.04 2.40 2.31 1sjsA1 GLN 287 HG3 -0.01 0.16 0.13 -0.04 2.39 2.63 1sjsA1 GLN 287 HE21 0.01 -0.02 -0.01 -0.04 6.97 6.90 1sjsA1 GLN 287 HE22 -0.00 0.01 -0.01 -0.04 7.69 7.64 1sjsA1 GLN 288 H -0.11 0.41 -0.02 -0.55 8.47 8.20 1sjsA1 GLN 288 HA 0.01 -0.03 0.33 -0.75 4.36 3.91 1sjsA1 GLN 288 HB2 -0.31 0.03 0.15 -0.04 2.15 1.98 1sjsA1 GLN 288 HB3 0.04 0.05 -0.09 -0.04 2.02 1.98 1sjsA1 GLN 288 HG2 0.05 0.17 0.00 -0.04 2.40 2.58 1sjsA1 GLN 288 HG3 0.21 -0.05 -0.07 -0.04 2.39 2.44 1sjsA1 GLN 288 HE21 0.08 0.03 -0.06 -0.04 6.97 6.97 1sjsA1 GLN 288 HE22 0.06 -0.01 -0.06 -0.04 7.69 7.64 1sjsA1 ILE 289 H -0.48 0.55 -0.22 -0.55 8.25 7.55 1sjsA1 ILE 289 HA -0.20 0.07 0.26 -0.75 4.18 3.56 1sjsA1 ILE 289 HB -0.21 0.02 -0.03 -0.04 1.89 1.62 1sjsA1 ILE 289 HG12 -0.37 0.06 -0.06 -0.04 1.49 1.07 1sjsA1 ILE 289 HG13 -0.18 0.07 -0.20 -0.04 1.21 0.85 1sjsA1 ILE 289 HG23 -0.96 0.01 -0.09 -0.04 0.93 -0.16 1sjsA1 ILE 289 HD13 -0.21 -0.04 -0.11 -0.04 0.88 0.49 1sjsA1 LEU 290 H -0.11 0.26 -0.56 -0.55 8.37 7.41 1sjsA1 LEU 290 HA -0.04 0.12 0.64 -0.75 4.35 4.32 1sjsA1 LEU 290 HB2 -0.05 0.13 0.14 -0.04 1.64 1.82 1sjsA1 LEU 290 HB3 -0.03 -0.04 -0.06 -0.04 1.64 1.47 1sjsA1 LEU 290 HG -0.06 -0.01 -0.07 -0.04 1.64 1.46 1sjsA1 LEU 290 HD13 -0.04 0.00 0.01 -0.04 0.93 0.86 1sjsA1 LEU 290 HD23 -0.03 -0.01 0.01 -0.04 0.89 0.82 1sjsA1 LEU 291 H -0.02 0.31 0.03 -0.55 8.37 8.15 1sjsA1 LEU 291 HA 0.01 0.14 0.78 -0.75 4.35 4.52 1sjsA1 LEU 291 HB2 0.03 -0.04 0.01 -0.04 1.64 1.60 1sjsA1 LEU 291 HB3 0.02 -0.03 0.02 -0.04 1.64 1.61 1sjsA1 LEU 291 HG -0.01 0.16 0.01 -0.04 1.64 1.76 1sjsA1 LEU 291 HD13 0.01 -0.03 -0.07 -0.04 0.93 0.80 1sjsA1 LEU 291 HD23 0.00 0.00 -0.07 -0.04 0.89 0.79 1sjsA1 ARG 292 H 0.06 0.66 0.02 -0.55 8.46 8.64 1sjsA1 ARG 292 HA 0.04 0.17 0.75 -0.75 4.34 4.55 1sjsA1 ARG 292 HB2 0.17 -0.03 0.12 -0.04 1.90 2.12 1sjsA1 ARG 292 HB3 0.06 -0.07 0.13 -0.04 1.80 1.88 1sjsA1 ARG 292 HG2 0.04 0.09 -0.05 -0.04 1.67 1.70 1sjsA1 ARG 292 HG3 0.06 -0.07 -0.39 -0.04 1.67 1.22 1sjsA1 ARG 292 HD2 0.11 -0.05 -0.04 -0.04 3.22 3.20 1sjsA1 ARG 292 HD3 0.06 0.01 -0.02 -0.04 3.22 3.22 1sjsA1 PRO 293 HA 0.16 -0.03 0.35 -0.51 4.44 4.41 1sjsA1 PRO 293 HB2 0.04 0.13 -0.29 -0.04 2.28 2.12 1sjsA1 PRO 293 HB3 0.02 0.22 0.07 -0.04 2.02 2.28 1sjsA1 PRO 293 HG2 0.02 -0.04 -0.05 -0.04 2.03 1.93 1sjsA1 PRO 293 HG3 0.01 0.08 -0.08 -0.04 2.03 2.00 1sjsA1 PRO 293 HD2 0.03 0.14 -0.32 -0.04 3.68 3.49 1sjsA1 PRO 293 HD3 0.02 0.15 -0.55 -0.04 3.65 3.22 1sjsA1 ALA 294 H 0.03 0.05 -0.24 -0.55 8.40 7.69 1sjsA1 ALA 294 HA 0.02 0.26 0.46 -0.75 4.34 4.33 1sjsA1 ALA 294 HB3 -0.01 -0.02 0.06 -0.04 1.41 1.40 1sjsA1 GLU 295 H -0.06 0.36 -0.46 -0.55 8.60 7.90 1sjsA1 GLU 295 HA -0.19 0.08 0.51 -0.75 4.29 3.93 1sjsA1 GLU 295 HB2 -0.61 0.15 -0.00 -0.04 2.09 1.59 1sjsA1 GLU 295 HB3 -0.54 -0.10 0.03 -0.04 1.99 1.35 1sjsA1 GLU 295 HG2 -0.06 -0.04 -0.04 -0.04 2.34 2.17 1sjsA1 GLU 295 HG3 -0.05 -0.07 0.00 -0.04 2.34 2.19 1sjsA1 TYR 296 H 0.00 0.48 -0.27 -0.55 8.29 7.95 1sjsA1 TYR 296 HA 0.05 0.08 0.84 -0.75 4.56 4.78 1sjsA1 TYR 296 HB2 0.11 0.12 -0.04 -0.04 3.06 3.21 1sjsA1 TYR 296 HB3 0.22 -0.10 -0.09 -0.04 2.98 2.97 1sjsA1 TYR 296 HD2 0.09 0.07 -0.15 -0.04 7.15 7.11 1sjsA1 TYR 296 HE2 0.08 -0.00 -0.18 -0.04 6.85 6.70 1sjsA1 ASP 297 H 0.17 0.07 -0.09 -0.55 8.40 8.00 1sjsA1 ASP 297 HA 0.11 0.37 0.86 -0.75 4.63 5.21 1sjsA1 ASP 297 HB2 0.03 0.06 -0.20 -0.04 2.71 2.56 1sjsA1 ASP 297 HB3 0.05 -0.01 0.33 -0.04 2.70 3.03 1sjsA1 VAL 298 H 0.07 0.46 0.33 -0.55 8.24 8.55 1sjsA1 VAL 298 HA 0.13 0.13 0.79 -0.75 4.13 4.42 1sjsA1 VAL 298 HB 0.02 0.11 0.26 -0.04 2.12 2.47 1sjsA1 VAL 298 HG13 0.01 0.01 -0.08 -0.04 0.97 0.87 1sjsA1 VAL 298 HG23 0.20 -0.01 0.02 -0.04 0.95 1.11 1sjsA1 ILE 299 H 0.13 0.80 0.44 -0.55 8.25 9.07 1sjsA1 ILE 299 HA -0.02 0.14 1.03 -0.75 4.18 4.57 1sjsA1 ILE 299 HB 0.05 -0.09 0.09 -0.04 1.89 1.90 1sjsA1 ILE 299 HG12 0.14 0.17 -0.22 -0.04 1.49 1.53 1sjsA1 ILE 299 HG13 0.23 -0.03 -0.14 -0.04 1.21 1.22 1sjsA1 ILE 299 HG23 -0.25 -0.02 -0.10 -0.04 0.93 0.52 1sjsA1 ILE 299 HD13 0.12 0.03 -0.25 -0.04 0.88 0.73 1sjsA1 ALA 300 H -0.03 0.75 0.34 -0.55 8.40 8.92 1sjsA1 ALA 300 HA 0.14 0.29 1.06 -0.75 4.34 5.07 1sjsA1 ALA 300 HB3 0.03 -0.01 0.01 -0.04 1.41 1.40 1sjsA1 CYS 301 H 0.09 0.78 0.40 -0.55 8.50 9.22 1sjsA1 CYS 301 HA -0.24 0.14 0.71 -0.75 4.58 4.44 1sjsA1 CYS 301 HB2 -0.22 -0.22 0.17 -0.04 2.97 2.67 1sjsA1 CYS 301 HB3 -0.15 0.05 0.04 -0.04 2.97 2.88 1sjsA1 MET 302 H -0.52 0.11 0.23 -0.55 8.47 7.74 1sjsA1 MET 302 HA -0.28 0.18 0.74 -0.75 4.52 4.41 1sjsA1 MET 302 HB2 -0.35 -0.10 0.13 -0.04 2.15 1.78 1sjsA1 MET 302 HB3 -0.25 -0.07 0.15 -0.04 2.03 1.82 1sjsA1 MET 302 HG2 -0.47 0.08 0.04 -0.04 2.63 2.24 1sjsA1 MET 302 HG3 -1.46 0.06 0.07 -0.04 2.56 1.19 1sjsA1 MET 302 HE3 -0.01 -0.02 -0.03 -0.04 2.10 2.01 1sjsA1 ASN 303 H -0.18 0.11 0.15 -0.55 8.53 8.06 1sjsA1 ASN 303 HA -0.20 0.32 0.36 -0.75 4.76 4.49 1sjsA1 ASN 303 HB2 -0.16 -0.02 0.12 -0.04 2.88 2.78 1sjsA1 ASN 303 HB3 -0.49 -0.28 0.18 -0.04 2.79 2.15 1sjsA1 ASN 303 HD21 0.08 0.13 -0.12 -0.04 7.03 7.07 1sjsA1 ASN 303 HD22 -0.00 0.20 -0.10 -0.04 7.74 7.79 1sjsA1 LEU 304 H -0.56 0.01 0.02 -0.55 8.37 7.29 1sjsA1 LEU 304 HA -0.88 0.15 0.37 -0.75 4.35 3.23 1sjsA1 LEU 304 HB2 -0.49 -0.02 0.13 -0.04 1.64 1.21 1sjsA1 LEU 304 HB3 -0.38 -0.11 0.11 -0.04 1.64 1.22 1sjsA1 LEU 304 HG -0.78 0.05 -0.02 -0.04 1.64 0.86 1sjsA1 LEU 304 HD13 0.02 0.01 -0.01 -0.04 0.93 0.91 1sjsA1 LEU 304 HD23 -0.56 0.01 -0.20 -0.04 0.89 0.10 1sjsA1 ASN 305 H -0.32 0.01 -0.15 -0.55 8.53 7.52 1sjsA1 ASN 305 HA -0.22 0.03 0.34 -0.75 4.76 4.16 1sjsA1 ASN 305 HB2 -0.22 -0.01 0.10 -0.04 2.88 2.71 1sjsA1 ASN 305 HB3 -0.13 0.08 -0.05 -0.04 2.79 2.65 1sjsA1 ASN 305 HD21 -0.12 -0.16 0.00 -0.04 7.03 6.71 1sjsA1 ASN 305 HD22 -0.18 0.17 -0.00 -0.04 7.74 7.69 1sjsA1 GLY 306 H -0.19 0.62 -0.25 -0.55 8.43 8.06 1sjsA1 GLY 306 HA2 -0.04 -0.00 0.23 -0.51 4.01 3.68 1sjsA1 GLY 306 HA3 -0.08 0.09 0.18 -0.51 4.01 3.69 1sjsA1 ASP 307 H -0.12 0.42 -0.19 -0.55 8.40 7.97 1sjsA1 ASP 307 HA 0.07 0.07 0.40 -0.75 4.63 4.42 1sjsA1 ASP 307 HB2 0.08 0.03 0.06 -0.04 2.71 2.84 1sjsA1 ASP 307 HB3 0.12 0.05 0.17 -0.04 2.70 3.00 1sjsA1 TYR 308 H 0.15 0.49 -0.01 -0.55 8.29 8.37 1sjsA1 TYR 308 HA 0.03 0.04 0.38 -0.75 4.56 4.26 1sjsA1 TYR 308 HB2 0.01 0.01 0.13 -0.04 3.06 3.16 1sjsA1 TYR 308 HB3 0.02 -0.00 -0.04 -0.04 2.98 2.91 1sjsA1 TYR 308 HD2 0.04 -0.04 -0.08 -0.04 7.15 7.03 1sjsA1 TYR 308 HE2 0.09 -0.01 -0.04 -0.04 6.85 6.85 1sjsA1 ILE 309 H 0.13 0.57 -0.09 -0.55 8.25 8.31 1sjsA1 ILE 309 HA 0.10 0.01 0.32 -0.75 4.18 3.86 1sjsA1 ILE 309 HB 0.10 0.09 0.02 -0.04 1.89 2.06 1sjsA1 ILE 309 HG12 0.25 -0.03 -0.06 -0.04 1.49 1.61 1sjsA1 ILE 309 HG13 0.12 0.03 0.06 -0.04 1.21 1.38 1sjsA1 ILE 309 HG23 0.25 0.00 -0.17 -0.04 0.93 0.97 1sjsA1 ILE 309 HD13 0.07 -0.04 -0.15 -0.04 0.88 0.72 1sjsA1 SER 310 H 0.07 0.44 -0.30 -0.55 8.46 8.13 1sjsA1 SER 310 HA 0.05 0.05 0.36 -0.75 4.49 4.20 1sjsA1 SER 310 HB2 0.05 0.09 0.16 -0.04 3.95 4.21 1sjsA1 SER 310 HB3 0.03 -0.01 -0.02 -0.04 3.93 3.89 1sjsA1 ASP 311 H 0.07 0.46 -0.12 -0.55 8.40 8.26 1sjsA1 ASP 311 HA 0.04 0.03 0.37 -0.75 4.63 4.31 1sjsA1 ASP 311 HB2 0.03 0.09 0.12 -0.04 2.71 2.91 1sjsA1 ASP 311 HB3 0.01 -0.05 0.01 -0.04 2.70 2.63 1sjsA1 ALA 312 H 0.04 0.50 -0.21 -0.55 8.40 8.19 1sjsA1 ALA 312 HA -0.00 0.01 0.41 -0.75 4.34 4.01 1sjsA1 ALA 312 HB3 0.00 0.01 0.05 -0.04 1.41 1.43 1sjsA1 LEU 313 H 0.03 0.57 -0.19 -0.55 8.37 8.24 1sjsA1 LEU 313 HA 0.01 0.04 0.43 -0.75 4.35 4.08 1sjsA1 LEU 313 HB2 0.05 0.12 0.13 -0.04 1.64 1.90 1sjsA1 LEU 313 HB3 0.05 -0.02 -0.08 -0.04 1.64 1.55 1sjsA1 LEU 313 HG 0.01 0.03 -0.00 -0.04 1.64 1.64 1sjsA1 LEU 313 HD13 0.08 -0.02 -0.12 -0.04 0.93 0.83 1sjsA1 LEU 313 HD23 -0.03 -0.01 -0.06 -0.04 0.89 0.75 1sjsA1 ALA 314 H 0.04 0.63 -0.08 -0.55 8.40 8.45 1sjsA1 ALA 314 HA 0.07 0.04 0.23 -0.75 4.34 3.93 1sjsA1 ALA 314 HB3 0.05 0.02 -0.07 -0.04 1.41 1.38 1sjsA1 ALA 315 H 0.03 0.42 -0.42 -0.55 8.40 7.88 1sjsA1 ALA 315 HA 0.03 -0.06 0.39 -0.75 4.34 3.94 1sjsA1 ALA 315 HB3 0.01 0.05 0.08 -0.04 1.41 1.50 1sjsA1 GLN 316 H 0.01 0.38 -0.19 -0.55 8.47 8.12 1sjsA1 GLN 316 HA -0.01 -0.02 0.42 -0.75 4.36 4.00 1sjsA1 GLN 316 HB2 0.00 0.15 0.15 -0.04 2.15 2.42 1sjsA1 GLN 316 HB3 -0.02 -0.04 -0.03 -0.04 2.02 1.88 1sjsA1 GLN 316 HG2 -0.03 -0.08 0.01 -0.04 2.40 2.26 1sjsA1 GLN 316 HG3 -0.02 0.20 0.09 -0.04 2.39 2.62 1sjsA1 GLN 316 HE21 -0.06 0.12 -0.21 -0.04 6.97 6.79 1sjsA1 GLN 316 HE22 -0.03 -0.02 -0.07 -0.04 7.69 7.53 1sjsA1 VAL 317 H 0.06 0.42 -0.16 -0.55 8.24 8.01 1sjsA1 VAL 317 HA 0.11 0.12 0.67 -0.75 4.13 4.27 1sjsA1 VAL 317 HB 0.32 -0.03 -0.01 -0.04 2.12 2.35 1sjsA1 VAL 317 HG13 0.09 0.01 -0.16 -0.04 0.97 0.87 1sjsA1 VAL 317 HG23 0.14 0.02 -0.18 -0.04 0.95 0.89 1sjsA1 GLY 318 H 0.07 0.24 -0.54 -0.55 8.43 7.65 1sjsA1 GLY 318 HA2 0.05 -0.03 0.34 -0.51 4.01 3.85 1sjsA1 GLY 318 HA3 0.05 0.31 0.40 -0.51 4.01 4.27 1sjsA1 GLY 319 H 0.11 0.51 -0.13 -0.55 8.43 8.37 1sjsA1 GLY 319 HA2 0.17 0.15 0.65 -0.51 4.01 4.48 1sjsA1 GLY 319 HA3 0.15 0.11 0.19 -0.51 4.01 3.95 1sjsA1 ILE 320 H 0.08 0.24 -0.32 -0.55 8.25 7.70 1sjsA1 ILE 320 HA 0.06 0.09 0.28 -0.75 4.18 3.86 1sjsA1 ILE 320 HB 0.05 0.00 0.00 -0.04 1.89 1.90 1sjsA1 ILE 320 HG12 0.04 0.01 -0.13 -0.04 1.49 1.36 1sjsA1 ILE 320 HG13 0.05 0.07 -0.33 -0.04 1.21 0.96 1sjsA1 ILE 320 HG23 0.04 -0.01 -0.13 -0.04 0.93 0.79 1sjsA1 ILE 320 HD13 0.02 0.01 -0.03 -0.04 0.88 0.83 1sjsA1 GLY 321 H 0.09 0.20 -0.16 -0.55 8.43 8.00 1sjsA1 GLY 321 HA2 0.04 0.06 0.47 -0.51 4.01 4.06 1sjsA1 GLY 321 HA3 0.01 0.01 0.27 -0.51 4.01 3.78 1sjsA1 ILE 322 H 0.08 0.29 -0.65 -0.55 8.25 7.41 1sjsA1 ILE 322 HA 0.03 -0.04 0.80 -0.75 4.18 4.22 1sjsA1 ILE 322 HB -0.01 -0.00 -0.02 -0.04 1.89 1.81 1sjsA1 ILE 322 HG12 0.19 -0.07 -0.05 -0.04 1.49 1.52 1sjsA1 ILE 322 HG13 0.10 0.17 -0.09 -0.04 1.21 1.35 1sjsA1 ILE 322 HG23 -0.15 -0.06 -0.19 -0.04 0.93 0.49 1sjsA1 ILE 322 HD13 0.11 0.02 -0.04 -0.04 0.88 0.93 1sjsA1 ALA 323 H 0.06 0.13 -0.24 -0.55 8.40 7.81 1sjsA1 ALA 323 HA 0.07 0.22 0.63 -0.75 4.34 4.50 1sjsA1 ALA 323 HB3 0.05 0.00 0.09 -0.04 1.41 1.51 1sjsA1 PRO 324 HA 0.03 0.08 0.74 -0.51 4.44 4.79 1sjsA1 PRO 324 HB2 0.08 0.01 -0.09 -0.04 2.28 2.24 1sjsA1 PRO 324 HB3 0.06 -0.07 -0.09 -0.04 2.02 1.88 1sjsA1 PRO 324 HG2 0.07 0.07 0.08 -0.04 2.03 2.21 1sjsA1 PRO 324 HG3 0.10 0.02 0.04 -0.04 2.03 2.15 1sjsA1 PRO 324 HD2 0.08 0.10 0.33 -0.04 3.68 4.16 1sjsA1 PRO 324 HD3 0.07 0.29 0.26 -0.04 3.65 4.23 1sjsA1 GLY 325 H 0.04 0.27 0.30 -0.55 8.43 8.49 1sjsA1 GLY 325 HA2 -0.03 0.31 0.68 -0.51 4.01 4.46 1sjsA1 GLY 325 HA3 -0.03 -0.04 0.30 -0.51 4.01 3.73 1sjsA1 ALA 326 H -0.14 0.45 0.35 -0.55 8.40 8.52 1sjsA1 ALA 326 HA -0.28 0.21 0.85 -0.75 4.34 4.35 1sjsA1 ALA 326 HB3 -0.51 0.01 -0.10 -0.04 1.41 0.76 1sjsA1 ASN 327 H -0.33 0.65 0.28 -0.55 8.53 8.58 1sjsA1 ASN 327 HA -0.19 0.37 1.01 -0.75 4.76 5.21 1sjsA1 ASN 327 HB2 -0.15 -0.03 0.19 -0.04 2.88 2.85 1sjsA1 ASN 327 HB3 -0.12 0.03 0.03 -0.04 2.79 2.69 1sjsA1 ASN 327 HD21 -0.07 -0.05 -0.16 -0.04 7.03 6.71 1sjsA1 ASN 327 HD22 -0.11 0.08 -0.08 -0.04 7.74 7.60 1sjsA1 ILE 328 H -0.24 0.64 0.26 -0.55 8.25 8.35 1sjsA1 ILE 328 HA -0.22 0.22 1.18 -0.75 4.18 4.61 1sjsA1 ILE 328 HB -0.19 -0.07 0.03 -0.04 1.89 1.62 1sjsA1 ILE 328 HG12 -0.41 0.02 -0.22 -0.04 1.49 0.84 1sjsA1 ILE 328 HG13 -0.33 -0.11 -0.49 -0.04 1.21 0.24 1sjsA1 ILE 328 HG23 -0.03 0.06 -0.07 -0.04 0.93 0.85 1sjsA1 ILE 328 HD13 -0.08 0.02 -0.14 -0.04 0.88 0.64 1sjsA1 GLY 329 H -0.11 0.67 0.27 -0.55 8.43 8.72 1sjsA1 GLY 329 HA2 -0.42 0.03 0.99 -0.51 4.01 4.10 1sjsA1 GLY 329 HA3 -0.02 0.13 0.42 -0.51 4.01 4.03 1sjsA1 ASP 330 H 0.20 0.16 0.22 -0.55 8.40 8.43 1sjsA1 ASP 330 HA 0.14 0.19 0.64 -0.75 4.63 4.85 1sjsA1 ASP 330 HB2 0.12 -0.03 0.15 -0.04 2.71 2.92 1sjsA1 ASP 330 HB3 0.09 0.03 0.02 -0.04 2.70 2.81 1sjsA1 GLU 331 H 0.06 0.02 0.07 -0.55 8.60 8.20 1sjsA1 GLU 331 HA 0.04 0.23 0.83 -0.75 4.29 4.64 1sjsA1 GLU 331 HB2 0.03 0.08 0.10 -0.04 2.09 2.26 1sjsA1 GLU 331 HB3 0.04 -0.08 0.03 -0.04 1.99 1.94 1sjsA1 GLU 331 HG2 0.04 -0.05 0.08 -0.04 2.34 2.37 1sjsA1 GLU 331 HG3 0.03 0.08 -0.16 -0.04 2.34 2.25 1sjsA1 CYS 332 H 0.03 -0.00 -0.06 -0.55 8.50 7.91 1sjsA1 CYS 332 HA 0.05 0.25 0.57 -0.75 4.58 4.70 1sjsA1 CYS 332 HB2 0.03 0.16 -0.00 -0.04 2.97 3.11 1sjsA1 CYS 332 HB3 0.04 0.18 -0.05 -0.04 2.97 3.10 1sjsA1 ALA 333 H 0.01 0.84 0.38 -0.55 8.40 9.08 1sjsA1 ALA 333 HA -0.21 0.12 1.06 -0.75 4.34 4.55 1sjsA1 ALA 333 HB3 -0.33 0.00 -0.01 -0.04 1.41 1.03 1sjsA1 LEU 334 H -0.34 0.71 0.28 -0.55 8.37 8.47 1sjsA1 LEU 334 HA -0.05 0.25 0.98 -0.75 4.35 4.77 1sjsA1 LEU 334 HB2 -0.07 0.01 -0.17 -0.04 1.64 1.37 1sjsA1 LEU 334 HB3 -0.13 -0.05 0.14 -0.04 1.64 1.56 1sjsA1 LEU 334 HG -0.04 -0.00 -0.30 -0.04 1.64 1.26 1sjsA1 LEU 334 HD13 0.03 0.02 -0.26 -0.04 0.93 0.68 1sjsA1 LEU 334 HD23 -0.02 -0.03 -0.17 -0.04 0.89 0.63 1sjsA1 PHE 335 H 0.21 0.77 0.39 -0.55 8.34 9.15 1sjsA1 PHE 335 HA -0.05 0.14 0.93 -0.75 4.62 4.88 1sjsA1 PHE 335 HB2 -0.00 -0.02 0.17 -0.04 3.15 3.26 1sjsA1 PHE 335 HB3 -0.02 0.04 0.08 -0.04 3.06 3.12 1sjsA1 PHE 335 HD2 -0.05 0.17 0.03 -0.04 7.28 7.39 1sjsA1 PHE 335 HE2 -0.19 0.04 -0.18 -0.04 7.38 7.01 1sjsA1 PHE 335 HZ -0.68 0.05 -0.13 -0.04 7.32 6.52 1sjsA1 GLU 336 H 0.03 0.64 0.38 -0.55 8.60 9.10 1sjsA1 GLU 336 HA 0.02 0.26 1.05 -0.75 4.29 4.86 1sjsA1 GLU 336 HB2 -0.04 0.03 -0.15 -0.04 2.09 1.89 1sjsA1 GLU 336 HB3 -0.03 -0.02 -0.38 -0.04 1.99 1.52 1sjsA1 GLU 336 HG2 -0.06 0.10 -0.19 -0.04 2.34 2.14 1sjsA1 GLU 336 HG3 -0.05 -0.03 -0.45 -0.04 2.34 1.78 1sjsA1 ALA 337 H -0.07 0.36 0.13 -0.55 8.40 8.27 1sjsA1 ALA 337 HA -0.12 0.05 0.50 -0.75 4.34 4.02 1sjsA1 ALA 337 HB3 -0.38 -0.02 0.10 -0.04 1.41 1.06 1sjsA1 THR 338 H -0.09 0.32 0.12 -0.55 8.28 8.08 1sjsA1 THR 338 HA -0.07 0.10 0.44 -0.75 4.39 4.10 1sjsA1 THR 338 HB -0.01 -0.08 0.07 -0.04 4.32 4.26 1sjsA1 THR 338 HG23 -0.02 0.03 -0.24 -0.04 1.22 0.94 1sjsA1 HIS 339 H -0.47 -0.04 -0.38 -0.55 8.41 6.98 1sjsA1 HIS 339 HA 0.02 0.17 0.70 -0.75 4.63 4.76 1sjsA1 HIS 339 HB2 0.02 -0.15 0.16 -0.04 3.26 3.25 1sjsA1 HIS 339 HB3 0.01 0.10 0.08 -0.04 3.20 3.34 1sjsA1 HIS 339 HD2 -0.00 0.04 0.06 -0.04 6.97 7.02 1sjsA1 HIS 339 HE1 0.02 -0.06 -0.06 -0.04 7.75 7.61 1sjsA1 GLY 340 H 0.19 0.07 0.13 -0.55 8.43 8.27 1sjsA1 GLY 340 HA2 0.10 0.18 0.51 -0.51 4.01 4.29 1sjsA1 GLY 340 HA3 0.10 -0.04 0.37 -0.51 4.01 3.92 1sjsA1 THR 341 H 0.08 0.12 0.15 -0.55 8.28 8.07 1sjsA1 THR 341 HA 0.12 0.24 0.52 -0.75 4.39 4.52 1sjsA1 THR 341 HB 0.06 -0.08 -0.21 -0.04 4.32 4.05 1sjsA1 THR 341 HG23 0.07 0.10 -0.38 -0.04 1.22 0.97 1sjsA1 ALA 342 H 0.05 0.07 -0.01 -0.55 8.40 7.97 1sjsA1 ALA 342 HA 0.00 0.07 0.36 -0.75 4.34 4.02 1sjsA1 ALA 342 HB3 0.09 0.04 0.01 -0.04 1.41 1.51 1sjsA1 PRO 343 HA 0.00 0.02 0.35 -0.51 4.44 4.30 1sjsA1 PRO 343 HB2 -0.01 0.14 0.03 -0.04 2.28 2.40 1sjsA1 PRO 343 HB3 0.01 -0.02 0.10 -0.04 2.02 2.08 1sjsA1 PRO 343 HG2 -0.03 0.09 0.03 -0.04 2.03 2.07 1sjsA1 PRO 343 HG3 -0.00 0.08 0.05 -0.04 2.03 2.11 1sjsA1 PRO 343 HD2 -0.01 0.08 0.16 -0.04 3.68 3.88 1sjsA1 PRO 343 HD3 0.02 0.04 -0.03 -0.04 3.65 3.63 1sjsA1 LYS 344 H -0.13 -0.00 -0.52 -0.55 8.42 7.21 1sjsA1 LYS 344 HA -0.15 0.15 0.48 -0.75 4.32 4.04 1sjsA1 TYR 345 H -0.12 0.32 0.00 -0.55 8.29 7.94 1sjsA1 TYR 345 HA -0.07 0.25 0.74 -0.75 4.56 4.74 1sjsA1 TYR 345 HB2 -0.05 0.04 0.10 -0.04 3.06 3.11 1sjsA1 TYR 345 HB3 -0.10 -0.16 0.16 -0.04 2.98 2.85 1sjsA1 TYR 345 HD2 -0.08 0.03 0.00 -0.04 7.15 7.06 1sjsA1 TYR 345 HE2 -0.05 0.04 -0.03 -0.04 6.85 6.78 1sjsA1 ALA 346 H 0.01 0.18 -0.44 -0.55 8.40 7.60 1sjsA1 ALA 346 HA 0.04 -0.11 0.26 -0.75 4.34 3.77 1sjsA1 ALA 346 HB3 0.02 0.04 0.01 -0.04 1.41 1.43 1sjsA1 GLY 347 H 0.02 0.04 0.14 -0.55 8.43 8.08 1sjsA1 GLY 347 HA2 0.01 0.03 0.34 -0.51 4.01 3.88 1sjsA1 GLY 347 HA3 0.01 0.20 0.50 -0.51 4.01 4.21 1sjsA1 GLN 348 H 0.03 0.48 -0.54 -0.55 8.47 7.89 1sjsA1 GLN 348 HA -0.00 0.17 0.39 -0.75 4.36 4.17 1sjsA1 GLN 348 HB2 0.04 0.02 0.13 -0.04 2.15 2.30 1sjsA1 GLN 348 HB3 -0.02 -0.03 0.10 -0.04 2.02 2.04 1sjsA1 GLN 348 HG2 0.01 0.02 -0.01 -0.04 2.40 2.38 1sjsA1 GLN 348 HG3 0.03 0.12 -0.10 -0.04 2.39 2.40 1sjsA1 GLN 348 HE21 0.05 -0.08 0.04 -0.04 6.97 6.94 1sjsA1 GLN 348 HE22 0.02 0.23 0.17 -0.04 7.69 8.08 1sjsA1 ASP 349 H -0.01 0.01 -0.34 -0.55 8.40 7.52 1sjsA1 ASP 349 HA -0.02 -0.03 0.27 -0.75 4.63 4.10 1sjsA1 ASP 349 HB2 -0.01 0.12 -0.06 -0.04 2.71 2.71 1sjsA1 ASP 349 HB3 -0.02 0.25 0.06 -0.04 2.70 2.94 1sjsA1 LYS 350 H -0.07 -0.02 -0.12 -0.55 8.42 7.65 1sjsA1 LYS 350 HA -0.12 0.19 0.90 -0.75 4.32 4.53 1sjsA1 LYS 350 HB2 -0.21 0.16 -0.08 -0.04 1.87 1.70 1sjsA1 LYS 350 HB3 -0.30 -0.08 0.08 -0.04 1.79 1.45 1sjsA1 LYS 350 HG2 -1.01 -0.08 -0.25 -0.04 1.46 0.08 1sjsA1 LYS 350 HG3 -0.51 0.03 0.03 -0.04 1.46 0.97 1sjsA1 LYS 350 HD2 -0.40 0.08 -0.01 -0.04 1.69 1.31 1sjsA1 LYS 350 HD3 -1.30 -0.05 -0.02 -0.04 1.68 0.26 1sjsA1 LYS 350 HE2 -2.02 -0.05 -0.03 -0.04 2.99 0.84 1sjsA1 LYS 350 HE3 -0.73 0.02 -0.00 -0.04 2.99 2.24 1sjsA1 VAL 351 H -0.10 -0.03 0.10 -0.55 8.24 7.67 1sjsA1 VAL 351 HA 0.09 0.06 0.40 -0.75 4.13 3.93 1sjsA1 VAL 351 HB -0.11 0.07 0.09 -0.04 2.12 2.13 1sjsA1 VAL 351 HG13 -0.02 0.00 0.06 -0.04 0.97 0.98 1sjsA1 VAL 351 HG23 -0.05 -0.01 -0.09 -0.04 0.95 0.75 1sjsA1 ASN 352 H -0.13 0.10 0.17 -0.55 8.53 8.13 1sjsA1 ASN 352 HA -0.19 0.22 0.61 -0.75 4.76 4.65 1sjsA1 ASN 352 HB2 -0.38 -0.04 0.13 -0.04 2.88 2.54 1sjsA1 ASN 352 HB3 -0.24 0.06 0.17 -0.04 2.79 2.74 1sjsA1 ASN 352 HD21 -1.14 0.14 -0.02 -0.04 7.03 5.96 1sjsA1 ASN 352 HD22 -1.01 -0.03 -0.02 -0.04 7.74 6.63 1sjsA1 PRO 353 HA 0.04 0.06 0.57 -0.51 4.44 4.61 1sjsA1 PRO 353 HB2 0.03 0.05 0.07 -0.04 2.28 2.39 1sjsA1 PRO 353 HB3 0.03 0.00 0.06 -0.04 2.02 2.07 1sjsA1 PRO 353 HG2 0.25 0.08 -0.08 -0.04 2.03 2.24 1sjsA1 PRO 353 HG3 0.17 0.20 0.05 -0.04 2.03 2.40 1sjsA1 PRO 353 HD2 0.11 0.07 0.23 -0.04 3.68 4.05 1sjsA1 PRO 353 HD3 0.04 0.29 0.27 -0.04 3.65 4.21 1sjsA1 GLY 354 H -0.00 0.05 -0.41 -0.55 8.43 7.52 1sjsA1 GLY 354 HA2 0.03 0.11 0.25 -0.51 4.01 3.88 1sjsA1 GLY 354 HA3 -0.01 0.10 0.23 -0.51 4.01 3.82 1sjsA1 SER 355 H 0.05 0.16 -0.10 -0.55 8.46 8.02 1sjsA1 SER 355 HA 0.03 0.23 -0.00 -0.75 4.49 4.00 1sjsA1 SER 355 HB2 0.12 0.11 0.04 -0.04 3.95 4.18 1sjsA1 SER 355 HB3 0.19 -0.11 0.12 -0.04 3.93 4.09 1sjsA1 ILE 356 H 0.07 0.09 -0.15 -0.55 8.25 7.70 1sjsA1 ILE 356 HA 0.01 0.11 0.22 -0.75 4.18 3.77 1sjsA1 ILE 356 HB 0.02 -0.08 0.04 -0.04 1.89 1.83 1sjsA1 ILE 356 HG12 -0.02 0.02 -0.16 -0.04 1.49 1.29 1sjsA1 ILE 356 HG13 0.01 0.04 -0.10 -0.04 1.21 1.12 1sjsA1 ILE 356 HG23 0.02 0.01 -0.14 -0.04 0.93 0.78 1sjsA1 ILE 356 HD13 -0.01 -0.01 -0.18 -0.04 0.88 0.64 1sjsA1 ILE 357 H 0.01 0.46 -0.23 -0.55 8.25 7.93 1sjsA1 ILE 357 HA -0.02 0.03 0.48 -0.75 4.18 3.91 1sjsA1 ILE 357 HB -0.03 0.09 0.07 -0.04 1.89 1.98 1sjsA1 ILE 357 HG12 -0.05 -0.05 -0.03 -0.04 1.49 1.32 1sjsA1 ILE 357 HG13 -0.02 0.09 0.01 -0.04 1.21 1.25 1sjsA1 ILE 357 HG23 -0.05 0.00 -0.14 -0.04 0.93 0.70 1sjsA1 ILE 357 HD13 -0.06 -0.03 -0.17 -0.04 0.88 0.58 1sjsA1 LEU 358 H 0.00 0.70 -0.03 -0.55 8.37 8.49 1sjsA1 LEU 358 HA 0.03 0.02 0.42 -0.75 4.35 4.06 1sjsA1 LEU 358 HB2 0.02 0.14 0.12 -0.04 1.64 1.89 1sjsA1 LEU 358 HB3 0.06 -0.02 0.06 -0.04 1.64 1.70 1sjsA1 LEU 358 HG -0.08 0.04 0.05 -0.04 1.64 1.61 1sjsA1 LEU 358 HD13 -0.12 0.05 -0.01 -0.04 0.93 0.81 1sjsA1 LEU 358 HD23 -0.06 -0.02 -0.07 -0.04 0.89 0.70 1sjsA1 SER 359 H 0.04 0.42 -0.22 -0.55 8.46 8.15 1sjsA1 SER 359 HA 0.12 0.02 0.51 -0.75 4.49 4.39 1sjsA1 SER 359 HB2 0.06 0.04 0.07 -0.04 3.95 4.08 1sjsA1 SER 359 HB3 0.15 -0.09 0.05 -0.04 3.93 3.99 1sjsA1 ALA 360 H 0.02 0.39 -0.43 -0.55 8.40 7.83 1sjsA1 ALA 360 HA -0.04 0.02 0.39 -0.75 4.34 3.95 1sjsA1 ALA 360 HB3 0.03 0.06 0.09 -0.04 1.41 1.55 1sjsA1 GLU 361 H 0.02 0.37 -0.20 -0.55 8.60 8.25 1sjsA1 GLU 361 HA 0.03 -0.01 0.41 -0.75 4.29 3.97 1sjsA1 GLU 361 HB2 0.06 0.00 0.13 -0.04 2.09 2.24 1sjsA1 GLU 361 HB3 0.05 0.03 0.11 -0.04 1.99 2.13 1sjsA1 GLU 361 HG2 0.09 -0.05 0.01 -0.04 2.34 2.36 1sjsA1 GLU 361 HG3 0.08 0.37 0.11 -0.04 2.34 2.86 1sjsA1 MET 362 H 0.03 0.40 -0.37 -0.55 8.47 7.98 1sjsA1 MET 362 HA 0.11 0.03 0.32 -0.75 4.52 4.23 1sjsA1 MET 362 HB2 0.18 0.24 0.14 -0.04 2.15 2.66 1sjsA1 MET 362 HB3 0.34 -0.05 -0.10 -0.04 2.03 2.18 1sjsA1 MET 362 HG2 0.15 -0.03 -0.04 -0.04 2.63 2.66 1sjsA1 MET 362 HG3 0.12 0.15 0.01 -0.04 2.56 2.80 1sjsA1 MET 362 HE3 0.09 0.02 -0.16 -0.04 2.10 2.01 1sjsA1 MET 363 H -0.36 0.35 -0.36 -0.55 8.47 7.56 1sjsA1 MET 363 HA -1.40 0.03 0.36 -0.75 4.52 2.76 1sjsA1 MET 363 HB2 -1.03 0.01 0.08 -0.04 2.15 1.17 1sjsA1 MET 363 HB3 -0.34 0.15 0.16 -0.04 2.03 1.96 1sjsA1 MET 363 HG2 -0.35 0.00 -0.27 -0.04 2.63 1.98 1sjsA1 MET 363 HG3 -0.64 -0.01 -0.05 -0.04 2.56 1.82 1sjsA1 MET 363 HE3 0.08 -0.01 -0.10 -0.04 2.10 2.03 1sjsA1 LEU 364 H -0.13 0.63 -0.07 -0.55 8.37 8.26 1sjsA1 LEU 364 HA -0.19 0.03 0.30 -0.75 4.35 3.73 1sjsA1 LEU 364 HB2 0.06 0.05 0.10 -0.04 1.64 1.80 1sjsA1 LEU 364 HB3 0.18 0.03 -0.01 -0.04 1.64 1.81 1sjsA1 LEU 364 HG 0.01 0.15 -0.02 -0.04 1.64 1.74 1sjsA1 LEU 364 HD13 0.15 -0.03 -0.16 -0.04 0.93 0.85 1sjsA1 LEU 364 HD23 0.03 -0.01 -0.07 -0.04 0.89 0.80 1sjsA1 ARG 365 H 0.02 0.60 -0.32 -0.55 8.46 8.21 1sjsA1 ARG 365 HA 0.09 -0.05 0.10 -0.75 4.34 3.72 1sjsA1 ARG 365 HB2 0.09 0.11 0.06 -0.04 1.90 2.11 1sjsA1 ARG 365 HB3 0.12 0.10 0.02 -0.04 1.80 2.01 1sjsA1 ARG 365 HG2 0.04 0.02 -0.13 -0.04 1.67 1.56 1sjsA1 ARG 365 HG3 0.06 -0.07 -0.03 -0.04 1.67 1.59 1sjsA1 ARG 365 HD2 0.15 -0.01 -0.09 -0.04 3.22 3.22 1sjsA1 ARG 365 HD3 0.06 0.02 -0.07 -0.04 3.22 3.19 1sjsA1 HIS 366 H 0.08 0.48 -0.35 -0.55 8.41 8.08 1sjsA1 HIS 366 HA 0.09 -0.00 0.33 -0.75 4.63 4.30 1sjsA1 HIS 366 HB2 0.21 0.00 0.06 -0.04 3.26 3.49 1sjsA1 HIS 366 HB3 -0.10 0.18 0.11 -0.04 3.20 3.34 1sjsA1 HIS 366 HD2 0.05 0.03 -0.22 -0.04 6.97 6.79 1sjsA1 HIS 366 HE1 0.11 -0.02 -0.08 -0.04 7.75 7.71 1sjsA1 MET 367 H -0.06 0.28 -0.62 -0.55 8.47 7.53 1sjsA1 MET 367 HA -0.14 0.11 0.69 -0.75 4.52 4.43 1sjsA1 MET 367 HB2 -0.48 0.07 0.11 -0.04 2.15 1.81 1sjsA1 MET 367 HB3 -0.77 -0.06 0.10 -0.04 2.03 1.26 1sjsA1 MET 367 HG2 -0.28 -0.02 -0.02 -0.04 2.63 2.27 1sjsA1 MET 367 HG3 -0.19 0.15 -0.09 -0.04 2.56 2.39 1sjsA1 MET 367 HE3 -1.43 -0.01 -0.05 -0.04 2.10 0.57 1sjsA1 GLY 368 H 0.02 0.47 -0.43 -0.55 8.43 7.95 1sjsA1 GLY 368 HA2 0.07 0.06 0.33 -0.51 4.01 3.97 1sjsA1 GLY 368 HA3 0.13 0.14 0.67 -0.51 4.01 4.44 1sjsA1 TRP 369 H 0.25 0.30 -0.44 -0.55 7.97 7.53 1sjsA1 TRP 369 HA 0.12 0.07 0.41 -0.75 4.62 4.46 1sjsA1 TRP 369 HB2 0.07 0.04 0.12 -0.04 3.23 3.41 1sjsA1 TRP 369 HB3 0.27 -0.16 0.08 -0.04 3.23 3.38 1sjsA1 TRP 369 HD1 -0.06 -0.02 -0.29 -0.04 7.22 6.81 1sjsA1 TRP 369 HE1 -0.12 0.09 -0.08 -0.04 10.20 10.05 1sjsA1 TRP 369 HE3 0.14 -0.10 -0.06 -0.04 7.59 7.53 1sjsA1 TRP 369 HZ2 -0.11 0.23 -0.04 -0.04 7.44 7.47 1sjsA1 TRP 369 HZ3 -0.01 -0.08 -0.18 -0.04 7.13 6.82 1sjsA1 TRP 369 HH2 -0.10 0.10 -0.17 -0.04 7.19 6.98 1sjsA1 THR 370 H 0.20 0.72 0.09 -0.55 8.28 8.74 1sjsA1 THR 370 HA 0.13 0.04 0.29 -0.75 4.39 4.09 1sjsA1 THR 370 HB 0.06 -0.01 0.02 -0.04 4.32 4.35 1sjsA1 THR 370 HG23 0.06 0.05 -0.01 -0.04 1.22 1.28 1sjsA1 GLU 371 H 0.17 0.16 -0.13 -0.55 8.60 8.26 1sjsA1 GLU 371 HA 0.01 0.10 0.39 -0.75 4.29 4.03 1sjsA1 GLU 371 HB2 -0.05 -0.05 0.04 -0.04 2.09 1.99 1sjsA1 GLU 371 HB3 -0.17 0.07 -0.01 -0.04 1.99 1.84 1sjsA1 GLU 371 HG2 0.02 0.09 0.03 -0.04 2.34 2.44 1sjsA1 GLU 371 HG3 0.02 0.01 0.04 -0.04 2.34 2.37 1sjsA1 ALA 372 H 0.10 0.12 -0.28 -0.55 8.40 7.79 1sjsA1 ALA 372 HA -0.10 0.15 0.35 -0.75 4.34 3.99 1sjsA1 ALA 372 HB3 0.17 0.03 -0.09 -0.04 1.41 1.47 1sjsA1 ALA 373 H 0.14 0.43 -0.23 -0.55 8.40 8.20 1sjsA1 ALA 373 HA 0.08 -0.04 0.37 -0.75 4.34 3.99 1sjsA1 ALA 373 HB3 0.09 0.03 0.05 -0.04 1.41 1.54 1sjsA1 ASP 374 H 0.05 0.68 -0.25 -0.55 8.40 8.33 1sjsA1 ASP 374 HA 0.05 -0.03 0.33 -0.75 4.63 4.23 1sjsA1 ASP 374 HB2 0.01 0.20 0.18 -0.04 2.71 3.07 1sjsA1 ASP 374 HB3 0.02 -0.06 0.04 -0.04 2.70 2.66 1sjsA1 LEU 375 H 0.00 0.39 -0.32 -0.55 8.37 7.89 1sjsA1 LEU 375 HA -0.00 0.08 0.49 -0.75 4.35 4.16 1sjsA1 LEU 375 HB2 -0.02 0.13 0.19 -0.04 1.64 1.90 1sjsA1 LEU 375 HB3 -0.03 -0.07 0.07 -0.04 1.64 1.58 1sjsA1 LEU 375 HG -0.06 0.19 0.10 -0.04 1.64 1.83 1sjsA1 LEU 375 HD13 -0.10 0.01 0.05 -0.04 0.93 0.85 1sjsA1 LEU 375 HD23 -0.04 0.01 0.01 -0.04 0.89 0.83 1sjsA1 ILE 376 H 0.03 0.43 -0.18 -0.55 8.25 7.98 1sjsA1 ILE 376 HA -0.01 0.03 0.43 -0.75 4.18 3.88 1sjsA1 ILE 376 HB 0.04 0.16 0.15 -0.04 1.89 2.20 1sjsA1 ILE 376 HG12 0.01 -0.03 -0.09 -0.04 1.49 1.34 1sjsA1 ILE 376 HG13 0.04 0.16 -0.01 -0.04 1.21 1.36 1sjsA1 ILE 376 HG23 0.00 -0.01 -0.17 -0.04 0.93 0.71 1sjsA1 ILE 376 HD13 0.05 -0.02 -0.11 -0.04 0.88 0.75 1sjsA1 VAL 377 H 0.07 0.46 -0.11 -0.55 8.24 8.10 1sjsA1 VAL 377 HA 0.23 -0.01 0.38 -0.75 4.13 3.97 1sjsA1 VAL 377 HB 0.08 0.15 0.15 -0.04 2.12 2.46 1sjsA1 VAL 377 HG13 0.12 -0.01 -0.10 -0.04 0.97 0.94 1sjsA1 VAL 377 HG23 0.14 0.03 -0.01 -0.04 0.95 1.07 1sjsA1 LYS 378 H 0.05 0.58 -0.07 -0.55 8.42 8.42 1sjsA1 LYS 378 HA 0.05 -0.04 0.40 -0.75 4.32 3.97 1sjsA1 LYS 378 HB2 0.02 0.03 0.16 -0.04 1.87 2.04 1sjsA1 LYS 378 HB3 0.01 0.07 0.22 -0.04 1.79 2.06 1sjsA1 LYS 378 HG2 0.01 0.22 -0.02 -0.04 1.46 1.63 1sjsA1 LYS 378 HG3 0.01 -0.12 0.07 -0.04 1.46 1.39 1sjsA1 LYS 378 HD2 0.00 -0.09 0.01 -0.04 1.69 1.57 1sjsA1 LYS 378 HD3 -0.01 0.16 0.05 -0.04 1.68 1.85 1sjsA1 LYS 378 HE2 -0.00 -0.01 -0.04 -0.04 2.99 2.89 1sjsA1 LYS 378 HE3 0.00 -0.10 -0.00 -0.04 2.99 2.84 1sjsA1 GLY 379 H 0.00 0.59 -0.20 -0.55 8.43 8.27 1sjsA1 GLY 379 HA2 -0.03 0.08 0.16 -0.51 4.01 3.72 1sjsA1 GLY 379 HA3 -0.05 0.09 0.22 -0.51 4.01 3.76 1sjsA1 MET 380 H -0.02 0.63 -0.15 -0.55 8.47 8.39 1sjsA1 MET 380 HA -0.14 -0.08 0.37 -0.75 4.52 3.92 1sjsA1 MET 380 HB2 -0.02 0.23 0.22 -0.04 2.15 2.53 1sjsA1 MET 380 HB3 -0.28 -0.04 -0.04 -0.04 2.03 1.63 1sjsA1 MET 380 HG2 -0.14 0.00 0.01 -0.04 2.63 2.46 1sjsA1 MET 380 HG3 -0.22 -0.02 -0.03 -0.04 2.56 2.24 1sjsA1 MET 380 HE3 -0.28 0.00 -0.03 -0.04 2.10 1.75 1sjsA1 GLU 381 H 0.17 0.68 -0.06 -0.55 8.60 8.83 1sjsA1 GLU 381 HA 0.19 -0.06 0.35 -0.75 4.29 4.03 1sjsA1 GLU 381 HB2 0.09 0.18 0.20 -0.04 2.09 2.51 1sjsA1 GLU 381 HB3 0.06 -0.06 0.02 -0.04 1.99 1.97 1sjsA1 GLU 381 HG2 0.30 -0.12 0.11 -0.04 2.34 2.59 1sjsA1 GLU 381 HG3 0.17 0.18 0.04 -0.04 2.34 2.68 1sjsA1 GLY 382 H 0.04 0.68 -0.07 -0.55 8.43 8.54 1sjsA1 GLY 382 HA2 0.03 -0.04 0.39 -0.51 4.01 3.88 1sjsA1 GLY 382 HA3 0.02 0.12 0.37 -0.51 4.01 4.01 1sjsA1 ALA 383 H -0.00 0.74 -0.06 -0.55 8.40 8.53 1sjsA1 ALA 383 HA 0.05 -0.02 0.33 -0.75 4.34 3.94 1sjsA1 ALA 383 HB3 -0.07 0.02 -0.03 -0.04 1.41 1.29 1sjsA1 ILE 384 H 0.12 0.67 -0.09 -0.55 8.25 8.41 1sjsA1 ILE 384 HA 0.22 -0.07 0.34 -0.75 4.18 3.92 1sjsA1 ILE 384 HB 0.11 0.19 0.05 -0.04 1.89 2.20 1sjsA1 ILE 384 HG12 0.43 -0.16 -0.03 -0.04 1.49 1.68 1sjsA1 ILE 384 HG13 0.25 0.21 0.06 -0.04 1.21 1.69 1sjsA1 ILE 384 HG23 0.04 -0.04 -0.25 -0.04 0.93 0.64 1sjsA1 ILE 384 HD13 0.17 -0.04 -0.10 -0.04 0.88 0.87 1sjsA1 ASN 385 H 0.06 0.72 -0.06 -0.55 8.53 8.72 1sjsA1 ASN 385 HA 0.03 -0.02 0.39 -0.75 4.76 4.41 1sjsA1 ASN 385 HB2 0.03 0.15 0.11 -0.04 2.88 3.13 1sjsA1 ASN 385 HB3 0.03 0.05 0.09 -0.04 2.79 2.92 1sjsA1 ASN 385 HD21 0.03 -0.09 -0.05 -0.04 7.03 6.88 1sjsA1 ASN 385 HD22 0.02 0.04 -0.28 -0.04 7.74 7.49 1sjsA1 ALA 386 H 0.06 0.44 -0.38 -0.55 8.40 7.96 1sjsA1 ALA 386 HA 0.03 0.04 0.55 -0.75 4.34 4.21 1sjsA1 ALA 386 HB3 0.04 -0.00 0.10 -0.04 1.41 1.50 1sjsA1 LYS 387 H 0.06 0.46 -0.63 -0.55 8.42 7.75 1sjsA1 LYS 387 HA 0.05 0.08 0.23 -0.75 4.32 3.93 1sjsA1 LYS 387 HB2 0.03 0.19 -0.21 -0.04 1.87 1.83 1sjsA1 LYS 387 HB3 0.02 -0.20 0.16 -0.04 1.79 1.73 1sjsA1 LYS 387 HG2 0.01 0.03 -0.03 -0.04 1.46 1.44 1sjsA1 LYS 387 HG3 0.02 0.10 -0.18 -0.04 1.46 1.36 1sjsA1 LYS 387 HD2 0.01 -0.13 -0.34 -0.04 1.69 1.19 1sjsA1 LYS 387 HD3 0.00 -0.03 -0.08 -0.04 1.68 1.53 1sjsA1 LYS 387 HE2 0.01 -0.01 -0.07 -0.04 2.99 2.88 1sjsA1 LYS 387 HE3 0.01 0.08 -0.13 -0.04 2.99 2.91 1sjsA1 THR 388 H 0.10 0.41 -0.36 -0.55 8.28 7.88 1sjsA1 THR 388 HA 0.06 0.13 0.77 -0.75 4.39 4.60 1sjsA1 THR 388 HB 0.10 -0.10 0.04 -0.04 4.32 4.32 1sjsA1 THR 388 HG23 0.05 0.03 -0.07 -0.04 1.22 1.19 1sjsA1 VAL 389 H 0.03 0.50 0.02 -0.55 8.24 8.24 1sjsA1 VAL 389 HA -0.26 0.17 0.84 -0.75 4.13 4.13 1sjsA1 VAL 389 HB -0.15 -0.21 0.09 -0.04 2.12 1.81 1sjsA1 VAL 389 HG13 0.19 0.02 -0.31 -0.04 0.97 0.83 1sjsA1 VAL 389 HG23 0.05 0.04 -0.25 -0.04 0.95 0.75 1sjsA1 THR 390 H -0.66 0.07 0.12 -0.55 8.28 7.26 1sjsA1 THR 390 HA -0.12 0.44 0.69 -0.75 4.39 4.64 1sjsA1 THR 390 HB -0.10 -0.01 0.09 -0.04 4.32 4.26 1sjsA1 THR 390 HG23 -0.24 0.06 -0.17 -0.04 1.22 0.83 1sjsA1 TYR 391 H 0.15 0.28 0.19 -0.55 8.29 8.36 1sjsA1 TYR 391 HA -0.08 0.10 0.32 -0.75 4.56 4.15 1sjsA1 TYR 391 HB2 -0.10 0.06 0.07 -0.04 3.06 3.05 1sjsA1 TYR 391 HB3 -0.13 0.07 0.17 -0.04 2.98 3.04 1sjsA1 TYR 391 HD2 -0.17 0.11 -0.03 -0.04 7.15 7.03 1sjsA1 TYR 391 HE2 -0.22 -0.05 -0.06 -0.04 6.85 6.48 1sjsA1 ASP 392 H -1.07 0.04 -0.17 -0.55 8.40 6.65 1sjsA1 ASP 392 HA -0.56 0.08 0.32 -0.75 4.63 3.72 1sjsA1 ASP 392 HB2 -0.31 0.08 0.01 -0.04 2.71 2.44 1sjsA1 ASP 392 HB3 -0.91 -0.06 0.09 -0.04 2.70 1.78 1sjsA1 PHE 393 H -0.15 0.14 -0.20 -0.55 8.34 7.58 1sjsA1 PHE 393 HA -0.13 0.16 0.60 -0.75 4.62 4.50 1sjsA1 PHE 393 HB2 -0.22 -0.08 0.09 -0.04 3.15 2.90 1sjsA1 PHE 393 HB3 -0.12 0.13 -0.08 -0.04 3.06 2.95 1sjsA1 PHE 393 HD2 -0.13 0.01 -0.13 -0.04 7.28 6.98 1sjsA1 PHE 393 HE2 -0.05 0.01 -0.03 -0.04 7.38 7.27 1sjsA1 PHE 393 HZ -0.04 0.03 -0.02 -0.04 7.32 7.25 1sjsA1 GLU 394 H -0.01 0.54 -0.11 -0.55 8.60 8.48 1sjsA1 GLU 394 HA 0.01 0.08 0.27 -0.75 4.29 3.89 1sjsA1 GLU 394 HB2 -0.01 0.08 -0.29 -0.04 2.09 1.83 1sjsA1 GLU 394 HB3 0.00 -0.05 -0.00 -0.04 1.99 1.90 1sjsA1 GLU 394 HG2 0.01 0.05 -0.19 -0.04 2.34 2.16 1sjsA1 GLU 394 HG3 0.01 -0.07 -0.24 -0.04 2.34 1.99 1sjsA1 ARG 395 H -0.02 0.60 -0.14 -0.55 8.46 8.35 1sjsA1 ARG 395 HA 0.00 0.03 0.35 -0.75 4.34 3.97 1sjsA1 ARG 395 HB2 0.01 -0.05 0.08 -0.04 1.90 1.89 1sjsA1 ARG 395 HB3 0.02 -0.08 0.08 -0.04 1.80 1.78 1sjsA1 ARG 395 HG2 -0.08 0.18 0.02 -0.04 1.67 1.75 1sjsA1 ARG 395 HG3 -0.03 0.06 -0.19 -0.04 1.67 1.46 1sjsA1 ARG 395 HD2 0.02 -0.06 -0.03 -0.04 3.22 3.11 1sjsA1 ARG 395 HD3 -0.09 -0.13 -0.10 -0.04 3.22 2.86 1sjsA1 LEU 396 H -0.01 0.43 -0.62 -0.55 8.37 7.62 1sjsA1 LEU 396 HA -0.02 0.08 0.81 -0.75 4.35 4.46 1sjsA1 LEU 396 HB2 -0.06 0.16 0.13 -0.04 1.64 1.82 1sjsA1 LEU 396 HB3 -0.05 -0.06 0.18 -0.04 1.64 1.67 1sjsA1 LEU 396 HG -0.02 0.03 -0.03 -0.04 1.64 1.58 1sjsA1 LEU 396 HD13 -0.02 -0.03 0.06 -0.04 0.93 0.90 1sjsA1 LEU 396 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.78 1sjsA1 MET 397 H -0.01 0.50 -0.13 -0.55 8.47 8.28 1sjsA1 MET 397 HA -0.03 0.14 1.03 -0.75 4.52 4.91 1sjsA1 MET 397 HB2 -0.01 -0.07 0.05 -0.04 2.15 2.08 1sjsA1 MET 397 HB3 -0.02 0.04 -0.07 -0.04 2.03 1.94 1sjsA1 MET 397 HG2 -0.08 0.08 -0.07 -0.04 2.63 2.52 1sjsA1 MET 397 HG3 -0.07 0.08 -0.25 -0.04 2.56 2.28 1sjsA1 MET 397 HE3 -0.05 0.11 -0.01 -0.04 2.10 2.10 1sjsA1 ASP 398 H -0.01 0.18 0.13 -0.55 8.40 8.15 1sjsA1 ASP 398 HA -0.00 0.07 0.70 -0.75 4.63 4.65 1sjsA1 ASP 398 HB2 -0.00 0.02 0.17 -0.04 2.71 2.85 1sjsA1 ASP 398 HB3 -0.00 -0.01 0.03 -0.04 2.70 2.68 1sjsA1 GLY 399 H 0.00 0.13 0.21 -0.55 8.43 8.23 1sjsA1 GLY 399 HA2 0.01 -0.04 0.31 -0.51 4.01 3.78 1sjsA1 GLY 399 HA3 0.01 0.13 0.59 -0.51 4.01 4.23 1sjsA1 ALA 400 H 0.01 0.14 -0.14 -0.55 8.40 7.86 1sjsA1 ALA 400 HA 0.02 0.24 0.65 -0.75 4.34 4.49 1sjsA1 ALA 400 HB3 0.01 0.01 0.01 -0.04 1.41 1.40 1sjsA1 LYS 401 H 0.03 0.73 0.36 -0.55 8.42 8.99 1sjsA1 LYS 401 HA 0.01 0.02 0.74 -0.75 4.32 4.34 1sjsA1 LYS 401 HB2 0.02 0.04 0.06 -0.04 1.87 1.96 1sjsA1 LYS 401 HB3 0.03 0.03 0.18 -0.04 1.79 1.99 1sjsA1 LYS 401 HG2 0.03 0.01 -0.28 -0.04 1.46 1.18 1sjsA1 LYS 401 HG3 0.02 -0.04 0.02 -0.04 1.46 1.41 1sjsA1 LYS 401 HD2 0.02 0.01 -0.02 -0.04 1.69 1.67 1sjsA1 LYS 401 HD3 0.03 0.02 -0.04 -0.04 1.68 1.65 1sjsA1 LYS 401 HE2 0.03 -0.03 -0.09 -0.04 2.99 2.86 1sjsA1 LYS 401 HE3 0.02 -0.03 -0.03 -0.04 2.99 2.91 1sjsA1 LEU 402 H 0.01 0.11 0.13 -0.55 8.37 8.08 1sjsA1 LEU 402 HA 0.00 0.24 0.67 -0.75 4.35 4.51 1sjsA1 LEU 402 HB2 0.01 0.03 0.04 -0.04 1.64 1.68 1sjsA1 LEU 402 HB3 0.01 -0.03 0.15 -0.04 1.64 1.73 1sjsA1 LEU 402 HG -0.00 -0.02 -0.27 -0.04 1.64 1.31 1sjsA1 LEU 402 HD13 0.02 0.00 0.02 -0.04 0.93 0.93 1sjsA1 LEU 402 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.82 1sjsA1 LEU 403 H -0.02 0.65 0.26 -0.55 8.37 8.72 1sjsA1 LEU 403 HA 0.02 0.15 0.89 -0.75 4.35 4.66 1sjsA1 LEU 403 HB2 0.06 -0.03 -0.35 -0.04 1.64 1.28 1sjsA1 LEU 403 HB3 0.09 -0.11 -0.19 -0.04 1.64 1.38 1sjsA1 LEU 403 HG 0.06 0.10 -0.41 -0.04 1.64 1.36 1sjsA1 LEU 403 HD13 0.18 0.05 -0.32 -0.04 0.93 0.80 1sjsA1 LEU 403 HD23 0.04 0.02 -0.15 -0.04 0.89 0.76 1sjsA1 LYS 404 H 0.02 0.09 0.15 -0.55 8.42 8.12 1sjsA1 LYS 404 HA -0.02 0.19 0.72 -0.75 4.32 4.46 1sjsA1 LYS 404 HB2 0.00 -0.23 0.14 -0.04 1.87 1.75 1sjsA1 LYS 404 HB3 -0.01 0.25 0.28 -0.04 1.79 2.27 1sjsA1 LYS 404 HG2 -0.02 0.07 0.05 -0.04 1.46 1.51 1sjsA1 LYS 404 HG3 -0.00 -0.02 0.06 -0.04 1.46 1.46 1sjsA1 LYS 404 HD2 -0.01 0.03 0.04 -0.04 1.69 1.71 1sjsA1 LYS 404 HD3 -0.00 -0.07 0.06 -0.04 1.68 1.63 1sjsA1 LYS 404 HE2 -0.02 0.04 0.12 -0.04 2.99 3.09 1sjsA1 LYS 404 HE3 -0.02 0.04 0.05 -0.04 2.99 3.02 1sjsA1 CYS 405 H -0.02 0.58 0.14 -0.55 8.50 8.65 1sjsA1 CYS 405 HA 0.03 0.10 0.29 -0.75 4.58 4.25 1sjsA1 CYS 405 HB2 -0.02 0.12 -0.29 -0.04 2.97 2.73 1sjsA1 CYS 405 HB3 -0.01 -0.12 -0.07 -0.04 2.97 2.74 1sjsA1 SER 406 H 0.01 0.14 -0.16 -0.55 8.46 7.90 1sjsA1 SER 406 HA 0.00 0.09 0.35 -0.75 4.49 4.17 1sjsA1 SER 406 HB2 -0.01 0.07 -0.01 -0.04 3.95 3.96 1sjsA1 SER 406 HB3 -0.01 0.03 0.08 -0.04 3.93 4.00 1sjsA1 GLU 407 H 0.03 0.06 -0.18 -0.55 8.60 7.96 1sjsA1 GLU 407 HA 0.02 0.06 0.40 -0.75 4.29 4.02 1sjsA1 GLU 407 HB2 0.05 -0.07 0.13 -0.04 2.09 2.16 1sjsA1 GLU 407 HB3 0.04 0.09 0.04 -0.04 1.99 2.12 1sjsA1 GLU 407 HG2 0.01 0.07 0.04 -0.04 2.34 2.42 1sjsA1 GLU 407 HG3 0.01 -0.09 0.08 -0.04 2.34 2.30 1sjsA1 PHE 408 H 0.17 0.61 -0.33 -0.55 8.34 8.23 1sjsA1 PHE 408 HA -0.02 0.12 0.33 -0.75 4.62 4.29 1sjsA1 PHE 408 HB2 -0.04 -0.00 -0.13 -0.04 3.15 2.93 1sjsA1 PHE 408 HB3 -0.05 0.13 0.05 -0.04 3.06 3.14 1sjsA1 PHE 408 HD2 -0.06 0.05 -0.02 -0.04 7.28 7.21 1sjsA1 PHE 408 HE2 -0.07 0.08 -0.06 -0.04 7.38 7.29 1sjsA1 PHE 408 HZ -0.04 0.07 -0.04 -0.04 7.32 7.27 1sjsA1 GLY 409 H 0.04 0.35 -0.24 -0.55 8.43 8.03 1sjsA1 GLY 409 HA2 -0.17 0.00 0.37 -0.51 4.01 3.70 1sjsA1 GLY 409 HA3 -0.06 0.06 0.35 -0.51 4.01 3.85 1sjsA1 ASP 410 H -0.03 0.37 -0.15 -0.55 8.40 8.04 1sjsA1 ASP 410 HA -0.05 0.02 0.34 -0.75 4.63 4.19 1sjsA1 ASP 410 HB2 -0.01 0.11 0.14 -0.04 2.71 2.91 1sjsA1 ASP 410 HB3 -0.02 -0.01 0.00 -0.04 2.70 2.64 1sjsA1 ALA 411 H -0.06 0.45 -0.27 -0.55 8.40 7.98 1sjsA1 ALA 411 HA -0.03 0.01 0.40 -0.75 4.34 3.96 1sjsA1 ALA 411 HB3 -0.02 0.03 0.10 -0.04 1.41 1.47 1sjsA1 ILE 412 H -0.28 0.51 -0.20 -0.55 8.25 7.73 1sjsA1 ILE 412 HA -0.19 0.12 0.26 -0.75 4.18 3.61 1sjsA1 ILE 412 HB -0.23 0.15 0.16 -0.04 1.89 1.93 1sjsA1 ILE 412 HG12 -0.47 0.00 -0.13 -0.04 1.49 0.85 1sjsA1 ILE 412 HG13 -0.87 0.19 0.01 -0.04 1.21 0.50 1sjsA1 ILE 412 HG23 -0.13 -0.04 -0.19 -0.04 0.93 0.53 1sjsA1 ILE 412 HD13 -0.43 -0.05 -0.09 -0.04 0.88 0.26 1sjsA1 ILE 413 H -0.10 0.44 -0.15 -0.55 8.25 7.89 1sjsA1 ILE 413 HA -0.05 0.01 0.31 -0.75 4.18 3.70 1sjsA1 ILE 413 HB -0.05 0.13 0.15 -0.04 1.89 2.08 1sjsA1 ILE 413 HG12 -0.04 -0.02 0.03 -0.04 1.49 1.42 1sjsA1 ILE 413 HG13 -0.07 0.15 0.05 -0.04 1.21 1.30 1sjsA1 ILE 413 HG23 -0.02 -0.02 -0.08 -0.04 0.93 0.76 1sjsA1 ILE 413 HD13 -0.03 -0.04 -0.17 -0.04 0.88 0.59 1sjsA1 GLU 414 H -0.05 0.44 -0.32 -0.55 8.60 8.13 1sjsA1 GLU 414 HA -0.02 -0.01 0.43 -0.75 4.29 3.93 1sjsA1 GLU 414 HB2 -0.03 0.10 0.17 -0.04 2.09 2.29 1sjsA1 GLU 414 HB3 -0.02 -0.01 -0.06 -0.04 1.99 1.87 1sjsA1 GLU 414 HG2 -0.01 -0.04 0.07 -0.04 2.34 2.32 1sjsA1 GLU 414 HG3 -0.02 -0.02 0.01 -0.04 2.34 2.27 1sjsA1 ASN 415 H -0.04 0.46 -0.39 -0.55 8.53 8.01 1sjsA1 ASN 415 HA -0.01 0.14 0.91 -0.75 4.76 5.05 1sjsA1 ASN 415 HB2 -0.03 0.15 0.20 -0.04 2.88 3.16 1sjsA1 ASN 415 HB3 -0.01 -0.06 0.23 -0.04 2.79 2.92 1sjsA1 ASN 415 HD21 -0.00 -0.09 -0.12 -0.04 7.03 6.77 1sjsA1 ASN 415 HD22 -0.03 0.56 0.02 -0.04 7.74 8.25 1sjsA1 MET 416 H -0.03 0.35 -0.41 -0.55 8.47 7.84 1sjsA1 MET 416 HA -0.02 0.12 0.48 -0.75 4.52 4.35 1sjsA1 MET 416 HB2 -0.03 0.16 0.10 -0.04 2.15 2.34 1sjsA1 MET 416 HB3 -0.03 -0.08 0.06 -0.04 2.03 1.94 1sjsA1 MET 416 HG2 -0.03 0.20 -0.01 -0.04 2.63 2.75 1sjsA1 MET 416 HG3 -0.04 0.18 -0.02 -0.04 2.56 2.64 1sjsA1 MET 416 HE3 -0.03 0.01 -0.15 -0.04 2.10 1.89