============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. PHE 1 1.000 7.412 42.446 16.559 -99.200 -91.000 TYR 9 0.840 5.191 45.194 1.467 -99.200 -91.000 TYR 10 0.840 12.490 44.949 3.007 -99.200 -91.000 PHE 21 1.000 19.459 30.708 20.572 -99.200 -91.000 TYR 36 0.840 17.190 48.963 4.389 -99.200 -91.000 PHE 40 1.000 15.005 36.094 6.844 -99.200 -91.000 HIS 70 0.900 26.318 57.294 19.165 -99.200 -91.000 HIS 77 0.900 13.930 50.507 6.353 -99.200 -91.000 TYR 80 0.840 8.307 43.468 6.728 -99.200 -91.000 PHE 99 1.000 39.881 43.635 17.329 -99.200 -91.000 PHE 101 1.000 40.359 49.663 8.034 -99.200 -91.000 PHE 116 1.000 40.079 52.405 13.485 -99.200 -91.000 TYR 125 0.840 28.954 59.096 27.655 -99.200 -91.000 TYR 126 0.840 22.484 56.410 22.164 -99.200 -91.000 HIS 128 0.900 27.522 51.037 29.681 -99.200 -91.000 HIS 134 0.900 25.999 44.780 22.569 -99.200 -91.000 PHE 135 1.000 24.018 42.393 30.545 -99.200 -91.000 PHE 159 1.000 22.577 47.073 19.862 -99.200 -91.000 HIS 163 0.900 18.612 41.305 29.040 -99.200 -91.000 PHE 167 1.000 14.155 50.935 42.391 -99.200 -91.000 PHE 171 1.000 17.564 37.347 32.379 -99.200 -91.000 PHE 175 1.000 27.034 32.107 29.651 -99.200 -91.000 PHE 180 1.000 35.873 38.241 22.845 -99.200 -91.000 TYR 188 0.840 26.123 30.494 35.882 -99.200 -91.000 TRP 198 1.040 35.820 40.929 31.754 -99.200 -91.000 TRP6 198 1.020 37.308 40.575 33.562 -99.200 -91.000 TYR 205 0.840 45.608 41.243 27.017 -99.200 -91.000 PHE 214 1.000 40.818 37.449 31.271 -99.200 -91.000 TYR 231 0.840 44.701 41.308 33.485 -99.200 -91.000 PHE 233 1.000 48.592 44.264 30.887 -99.200 -91.000 TYR 237 0.840 51.749 37.851 22.224 -99.200 -91.000 PHE 238 1.000 49.485 43.282 26.193 -99.200 -91.000 PHE 248 1.000 41.000 52.148 28.531 -99.200 -91.000 HIS 269 0.900 43.100 55.528 31.923 -99.200 -91.000 TRP 271 1.040 46.039 54.544 26.314 -99.200 -91.000 TRP6 271 1.020 44.545 53.063 25.234 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wvyA1 PHE 4 HA -0.13 -0.05 0.20 -0.75 4.62 3.88 1wvyA1 PHE 4 HB2 -0.06 -0.04 -0.20 -0.04 3.15 2.82 1wvyA1 PHE 4 HB3 -0.10 0.04 -0.29 -0.04 3.06 2.68 1wvyA1 PHE 4 HD2 -0.06 0.00 -0.08 -0.04 7.28 7.11 1wvyA1 PHE 4 HE2 -0.04 -0.01 -0.07 -0.04 7.38 7.22 1wvyA1 PHE 4 HZ -0.03 -0.00 -0.10 -0.04 7.32 7.14 1wvyA1 ARG 5 H -0.18 0.46 0.28 -0.55 8.46 8.47 1wvyA1 ARG 5 HA -0.09 0.01 0.53 -0.75 4.34 4.04 1wvyA1 ARG 5 HB2 -0.86 -0.01 0.19 -0.04 1.90 1.18 1wvyA1 ARG 5 HB3 -0.28 -0.11 0.07 -0.04 1.80 1.43 1wvyA1 ARG 5 HG2 -0.24 0.04 0.06 -0.04 1.67 1.49 1wvyA1 ARG 5 HG3 -0.44 0.06 0.14 -0.04 1.67 1.39 1wvyA1 ARG 5 HD2 -0.34 0.04 0.02 -0.04 3.22 2.90 1wvyA1 ARG 5 HD3 -0.87 -0.06 -0.03 -0.04 3.22 2.22 1wvyA1 GLN 6 H 0.00 0.13 0.27 -0.55 8.47 8.33 1wvyA1 GLN 6 HA 0.08 0.28 0.70 -0.75 4.36 4.66 1wvyA1 GLN 6 HB2 0.03 -0.07 0.12 -0.04 2.15 2.20 1wvyA1 GLN 6 HB3 0.04 -0.03 0.20 -0.04 2.02 2.19 1wvyA1 GLN 6 HG2 0.01 0.15 0.15 -0.04 2.40 2.66 1wvyA1 GLN 6 HG3 0.01 -0.06 0.07 -0.04 2.39 2.36 1wvyA1 GLN 6 HE21 0.01 -0.07 -0.08 -0.04 6.97 6.79 1wvyA1 GLN 6 HE22 -0.03 0.13 0.00 -0.04 7.69 7.75 1wvyA1 GLU 7 H 0.10 -0.04 -0.33 -0.55 8.60 7.79 1wvyA1 GLU 7 HA 0.14 0.13 0.53 -0.75 4.29 4.34 1wvyA1 GLU 7 HB2 0.36 -0.03 0.05 -0.04 2.09 2.43 1wvyA1 GLU 7 HB3 0.20 0.04 0.07 -0.04 1.99 2.25 1wvyA1 GLU 7 HG2 0.15 -0.06 -0.10 -0.04 2.34 2.29 1wvyA1 GLU 7 HG3 0.11 0.03 -0.12 -0.04 2.34 2.33 1wvyA1 ASN 8 H 0.20 0.14 0.11 -0.55 8.53 8.43 1wvyA1 ASN 8 HA 0.11 0.14 0.64 -0.75 4.76 4.90 1wvyA1 ASN 8 HB2 0.09 0.09 0.09 -0.04 2.88 3.11 1wvyA1 ASN 8 HB3 0.10 -0.00 0.12 -0.04 2.79 2.97 1wvyA1 ASN 8 HD21 0.05 0.02 -0.01 -0.04 7.03 7.05 1wvyA1 ASN 8 HD22 0.05 0.06 0.00 -0.04 7.74 7.82 1wvyA1 VAL 9 H -0.00 0.23 0.12 -0.55 8.24 8.03 1wvyA1 VAL 9 HA -0.60 0.09 0.29 -0.75 4.13 3.16 1wvyA1 VAL 9 HB -0.03 -0.05 0.06 -0.04 2.12 2.07 1wvyA1 VAL 9 HG13 -0.31 0.01 -0.20 -0.04 0.97 0.44 1wvyA1 VAL 9 HG23 -0.26 0.03 -0.01 -0.04 0.95 0.66 1wvyA1 ASP 10 H 0.05 0.07 -0.14 -0.55 8.40 7.83 1wvyA1 ASP 10 HA 0.08 0.27 0.39 -0.75 4.63 4.61 1wvyA1 ASP 10 HB2 0.04 -0.03 -0.02 -0.04 2.71 2.66 1wvyA1 ASP 10 HB3 0.04 0.08 0.09 -0.04 2.70 2.87 1wvyA1 ASP 11 H 0.10 0.35 -0.72 -0.55 8.40 7.58 1wvyA1 ASP 11 HA -0.07 0.11 0.59 -0.75 4.63 4.50 1wvyA1 ASP 11 HB2 0.10 0.22 0.12 -0.04 2.71 3.11 1wvyA1 ASP 11 HB3 -0.43 -0.01 -0.00 -0.04 2.70 2.21 1wvyA1 TYR 12 H 0.26 0.50 0.11 -0.55 8.29 8.62 1wvyA1 TYR 12 HA -0.05 0.21 1.04 -0.75 4.56 5.00 1wvyA1 TYR 12 HB2 0.08 0.01 0.03 -0.04 3.06 3.15 1wvyA1 TYR 12 HB3 -0.11 -0.08 0.10 -0.04 2.98 2.84 1wvyA1 TYR 12 HD2 0.04 0.07 -0.02 -0.04 7.15 7.19 1wvyA1 TYR 12 HE2 0.08 -0.04 -0.04 -0.04 6.85 6.80 1wvyA1 TYR 13 H 0.23 0.54 0.16 -0.55 8.29 8.67 1wvyA1 TYR 13 HA 0.07 0.22 0.94 -0.75 4.56 5.04 1wvyA1 TYR 13 HB2 -0.02 -0.05 -0.20 -0.04 3.06 2.75 1wvyA1 TYR 13 HB3 0.05 -0.07 -0.27 -0.04 2.98 2.65 1wvyA1 TYR 13 HD2 -0.01 -0.00 -0.30 -0.04 7.15 6.80 1wvyA1 TYR 13 HE2 0.07 0.03 -0.16 -0.04 6.85 6.75 1wvyA1 ASP 14 H 0.17 0.42 0.11 -0.55 8.40 8.55 1wvyA1 ASP 14 HA 0.08 0.16 0.93 -0.75 4.63 5.04 1wvyA1 ASP 14 HB2 0.07 -0.01 0.21 -0.04 2.71 2.93 1wvyA1 ASP 14 HB3 0.05 0.08 0.07 -0.04 2.70 2.86 1wvyA1 THR 15 H 0.10 0.12 0.00 -0.55 8.28 7.95 1wvyA1 THR 15 HA 0.12 0.01 0.35 -0.75 4.39 4.12 1wvyA1 THR 15 HB 0.05 0.01 0.00 -0.04 4.32 4.34 1wvyA1 THR 15 HG23 0.06 0.05 -0.07 -0.04 1.22 1.21 1wvyA1 GLY 16 H 0.07 0.29 0.16 -0.55 8.43 8.40 1wvyA1 GLY 16 HA2 0.03 0.13 0.77 -0.51 4.01 4.44 1wvyA1 GLY 16 HA3 0.04 -0.02 0.42 -0.51 4.01 3.94 1wvyA1 GLU 17 H 0.02 0.11 0.16 -0.55 8.60 8.35 1wvyA1 GLU 17 HA 0.01 0.03 0.44 -0.75 4.29 4.02 1wvyA1 GLU 17 HB2 0.01 0.02 0.14 -0.04 2.09 2.21 1wvyA1 GLU 17 HB3 0.02 -0.03 0.15 -0.04 1.99 2.09 1wvyA1 GLU 17 HG2 0.02 0.05 -0.53 -0.04 2.34 1.84 1wvyA1 GLU 17 HG3 0.01 -0.00 0.05 -0.04 2.34 2.36 1wvyA1 GLU 18 H 0.00 0.11 0.21 -0.55 8.60 8.38 1wvyA1 GLU 18 HA 0.02 0.08 0.77 -0.75 4.29 4.41 1wvyA1 GLU 18 HB2 -0.02 0.02 0.10 -0.04 2.09 2.15 1wvyA1 GLU 18 HB3 -0.00 -0.01 0.14 -0.04 1.99 2.07 1wvyA1 GLU 18 HG2 0.01 -0.06 -0.23 -0.04 2.34 2.02 1wvyA1 GLU 18 HG3 0.00 0.07 0.02 -0.04 2.34 2.39 1wvyA1 LEU 19 H 0.04 0.63 0.45 -0.55 8.37 8.94 1wvyA1 LEU 19 HA 0.03 0.16 0.79 -0.75 4.35 4.57 1wvyA1 LEU 19 HB2 0.05 0.05 -0.01 -0.04 1.64 1.69 1wvyA1 LEU 19 HB3 0.03 -0.02 0.00 -0.04 1.64 1.61 1wvyA1 LEU 19 HG 0.04 -0.02 -0.16 -0.04 1.64 1.46 1wvyA1 LEU 19 HD13 0.05 -0.01 -0.20 -0.04 0.93 0.74 1wvyA1 LEU 19 HD23 0.03 0.01 -0.03 -0.04 0.89 0.86 1wvyA1 GLY 20 H 0.03 0.32 0.25 -0.55 8.43 8.49 1wvyA1 GLY 20 HA2 0.02 0.07 0.37 -0.51 4.01 3.96 1wvyA1 GLY 20 HA3 0.03 0.09 0.41 -0.51 4.01 4.02 1wvyA1 SER 21 H 0.01 0.24 0.22 -0.55 8.46 8.38 1wvyA1 SER 21 HA 0.03 0.17 1.12 -0.75 4.49 5.05 1wvyA1 SER 21 HB2 -0.00 -0.04 0.04 -0.04 3.95 3.92 1wvyA1 SER 21 HB3 -0.00 0.11 0.09 -0.04 3.93 4.09 1wvyA1 GLY 22 H 0.02 0.88 0.43 -0.55 8.43 9.21 1wvyA1 GLY 22 HA2 0.00 0.17 0.78 -0.51 4.01 4.44 1wvyA1 GLY 22 HA3 0.04 -0.07 0.34 -0.51 4.01 3.81 1wvyA1 GLN 23 H -0.07 0.15 0.17 -0.55 8.47 8.18 1wvyA1 GLN 23 HA -0.22 0.11 0.41 -0.75 4.36 3.90 1wvyA1 GLN 23 HB2 -0.27 0.00 0.15 -0.04 2.15 2.00 1wvyA1 GLN 23 HB3 -0.65 -0.03 0.12 -0.04 2.02 1.41 1wvyA1 GLN 23 HG2 -1.23 0.02 -0.08 -0.04 2.40 1.08 1wvyA1 GLN 23 HG3 -0.41 0.00 0.10 -0.04 2.39 2.05 1wvyA1 GLN 23 HE21 -0.06 0.02 0.03 -0.04 6.97 6.92 1wvyA1 GLN 23 HE22 -0.28 0.01 0.04 -0.04 7.69 7.42 1wvyA1 PHE 24 H 0.09 -0.07 -0.21 -0.55 8.34 7.60 1wvyA1 PHE 24 HA 0.02 0.27 1.03 -0.75 4.62 5.19 1wvyA1 PHE 24 HB2 0.01 -0.03 -0.05 -0.04 3.15 3.04 1wvyA1 PHE 24 HB3 0.02 0.02 -0.00 -0.04 3.06 3.06 1wvyA1 PHE 24 HD2 0.01 -0.08 -0.08 -0.04 7.28 7.09 1wvyA1 PHE 24 HE2 0.00 0.08 -0.01 -0.04 7.38 7.41 1wvyA1 PHE 24 HZ 0.01 0.03 -0.00 -0.04 7.32 7.31 1wvyA1 ALA 25 H 0.10 -0.03 -0.09 -0.55 8.40 7.83 1wvyA1 ALA 25 HA 0.12 0.36 1.06 -0.75 4.34 5.12 1wvyA1 ALA 25 HB3 0.10 -0.03 -0.14 -0.04 1.41 1.29 1wvyA1 VAL 26 H 0.15 0.55 0.25 -0.55 8.24 8.64 1wvyA1 VAL 26 HA 0.06 0.16 0.92 -0.75 4.13 4.51 1wvyA1 VAL 26 HB 0.01 0.05 0.04 -0.04 2.12 2.18 1wvyA1 VAL 26 HG13 0.03 -0.02 0.04 -0.04 0.97 0.98 1wvyA1 VAL 26 HG23 -0.02 0.01 -0.09 -0.04 0.95 0.80 1wvyA1 VAL 27 H 0.08 0.42 0.22 -0.55 8.24 8.41 1wvyA1 VAL 27 HA 0.20 0.24 1.18 -0.75 4.13 4.99 1wvyA1 VAL 27 HB 0.08 0.09 -0.14 -0.04 2.12 2.12 1wvyA1 VAL 27 HG13 0.07 -0.03 -0.12 -0.04 0.97 0.85 1wvyA1 VAL 27 HG23 0.06 -0.00 -0.04 -0.04 0.95 0.92 1wvyA1 LYS 28 H 0.26 0.74 0.42 -0.55 8.42 9.29 1wvyA1 LYS 28 HA 0.08 0.07 1.10 -0.75 4.32 4.82 1wvyA1 LYS 28 HB2 0.30 -0.07 0.04 -0.04 1.87 2.10 1wvyA1 LYS 28 HB3 0.08 0.12 -0.04 -0.04 1.79 1.91 1wvyA1 LYS 28 HG2 -0.03 0.02 -0.10 -0.04 1.46 1.31 1wvyA1 LYS 28 HG3 -0.00 -0.06 -0.40 -0.04 1.46 0.95 1wvyA1 LYS 28 HD2 -0.75 -0.04 -0.07 -0.04 1.69 0.79 1wvyA1 LYS 28 HD3 -0.17 0.01 -0.07 -0.04 1.68 1.42 1wvyA1 LYS 28 HE2 -0.22 -0.03 -0.08 -0.04 2.99 2.63 1wvyA1 LYS 28 HE3 -0.30 -0.03 -0.06 -0.04 2.99 2.55 1wvyA1 LYS 29 H 0.06 0.68 0.22 -0.55 8.42 8.82 1wvyA1 LYS 29 HA 0.08 0.19 0.83 -0.75 4.32 4.67 1wvyA1 LYS 29 HB2 0.05 -0.00 0.09 -0.04 1.87 1.96 1wvyA1 LYS 29 HB3 0.05 -0.07 0.17 -0.04 1.79 1.90 1wvyA1 LYS 29 HG2 0.04 -0.04 -0.12 -0.04 1.46 1.29 1wvyA1 LYS 29 HG3 0.05 0.13 0.10 -0.04 1.46 1.71 1wvyA1 LYS 29 HD2 0.02 0.00 -0.03 -0.04 1.69 1.64 1wvyA1 LYS 29 HD3 0.03 0.02 -0.02 -0.04 1.68 1.66 1wvyA1 LYS 29 HE2 0.03 -0.03 -0.00 -0.04 2.99 2.95 1wvyA1 LYS 29 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.93 1wvyA1 CYS 30 H 0.12 0.58 0.36 -0.55 8.50 9.02 1wvyA1 CYS 30 HA 0.12 0.36 0.93 -0.75 4.58 5.24 1wvyA1 CYS 30 HB2 0.23 -0.08 -0.29 -0.04 2.97 2.78 1wvyA1 CYS 30 HB3 0.12 -0.04 -0.27 -0.04 2.97 2.75 1wvyA1 ARG 31 H 0.17 0.36 0.09 -0.55 8.46 8.52 1wvyA1 ARG 31 HA 0.14 0.30 0.92 -0.75 4.34 4.94 1wvyA1 ARG 31 HB2 0.06 0.01 -0.14 -0.04 1.90 1.79 1wvyA1 ARG 31 HB3 0.07 -0.02 0.11 -0.04 1.80 1.93 1wvyA1 ARG 31 HG2 0.03 -0.00 -0.42 -0.04 1.67 1.23 1wvyA1 ARG 31 HG3 0.03 0.11 -0.32 -0.04 1.67 1.45 1wvyA1 ARG 31 HD2 0.02 -0.01 -0.08 -0.04 3.22 3.11 1wvyA1 ARG 31 HD3 0.03 -0.04 -0.06 -0.04 3.22 3.10 1wvyA1 GLU 32 H 0.20 0.67 0.14 -0.55 8.60 9.06 1wvyA1 GLU 32 HA -0.48 0.12 0.56 -0.75 4.29 3.74 1wvyA1 GLU 32 HB2 0.13 0.05 0.05 -0.04 2.09 2.27 1wvyA1 GLU 32 HB3 0.10 -0.10 0.17 -0.04 1.99 2.11 1wvyA1 GLU 32 HG2 -0.07 -0.22 -0.11 -0.04 2.34 1.91 1wvyA1 GLU 32 HG3 -0.48 0.10 0.04 -0.04 2.34 1.96 1wvyA1 LYS 33 H -0.15 0.71 0.39 -0.55 8.42 8.82 1wvyA1 LYS 33 HA -0.02 0.08 0.37 -0.75 4.32 4.00 1wvyA1 LYS 33 HB2 -0.05 0.00 0.17 -0.04 1.87 1.95 1wvyA1 LYS 33 HB3 -0.04 -0.00 -0.03 -0.04 1.79 1.68 1wvyA1 LYS 33 HG2 -0.01 -0.03 -0.08 -0.04 1.46 1.29 1wvyA1 LYS 33 HG3 -0.02 -0.01 -0.30 -0.04 1.46 1.10 1wvyA1 LYS 33 HD2 -0.08 0.09 -0.26 -0.04 1.69 1.41 1wvyA1 LYS 33 HD3 -0.06 -0.05 -0.06 -0.04 1.68 1.48 1wvyA1 LYS 33 HE2 0.01 0.04 -0.42 -0.04 2.99 2.58 1wvyA1 LYS 33 HE3 -0.04 0.06 -0.10 -0.04 2.99 2.87 1wvyA1 SER 34 H -0.03 0.11 -0.03 -0.55 8.46 7.97 1wvyA1 SER 34 HA -0.00 0.17 0.49 -0.75 4.49 4.39 1wvyA1 SER 34 HB2 0.02 0.03 0.11 -0.04 3.95 4.07 1wvyA1 SER 34 HB3 0.02 0.00 0.09 -0.04 3.93 4.01 1wvyA1 THR 35 H 0.00 0.02 -0.38 -0.55 8.28 7.38 1wvyA1 THR 35 HA 0.02 0.28 1.00 -0.75 4.39 4.93 1wvyA1 THR 35 HB 0.03 0.04 0.04 -0.04 4.32 4.38 1wvyA1 THR 35 HG23 0.06 -0.00 -0.16 -0.04 1.22 1.08 1wvyA1 GLY 36 H 0.00 0.51 0.09 -0.55 8.43 8.49 1wvyA1 GLY 36 HA2 0.00 0.05 0.25 -0.51 4.01 3.81 1wvyA1 GLY 36 HA3 -0.00 0.08 0.46 -0.51 4.01 4.04 1wvyA1 LEU 37 H 0.01 -0.06 -0.28 -0.55 8.37 7.49 1wvyA1 LEU 37 HA -0.10 0.14 0.62 -0.75 4.35 4.26 1wvyA1 LEU 37 HB2 -0.05 -0.10 0.01 -0.04 1.64 1.45 1wvyA1 LEU 37 HB3 -0.37 0.10 0.01 -0.04 1.64 1.35 1wvyA1 LEU 37 HG -0.02 0.01 -0.15 -0.04 1.64 1.44 1wvyA1 LEU 37 HD13 -0.02 -0.00 -0.03 -0.04 0.93 0.84 1wvyA1 LEU 37 HD23 -0.08 0.02 -0.05 -0.04 0.89 0.75 1wvyA1 GLN 38 H -0.18 0.14 0.21 -0.55 8.47 8.09 1wvyA1 GLN 38 HA -0.00 0.23 0.79 -0.75 4.36 4.63 1wvyA1 GLN 38 HB2 -0.11 -0.03 0.11 -0.04 2.15 2.08 1wvyA1 GLN 38 HB3 -0.03 0.02 0.07 -0.04 2.02 2.04 1wvyA1 GLN 38 HG2 -0.05 0.02 0.08 -0.04 2.40 2.41 1wvyA1 GLN 38 HG3 -0.03 -0.01 0.02 -0.04 2.39 2.33 1wvyA1 GLN 38 HE21 0.01 -0.03 -0.09 -0.04 6.97 6.82 1wvyA1 GLN 38 HE22 -0.01 0.05 -0.03 -0.04 7.69 7.66 1wvyA1 TYR 39 H 0.13 0.66 0.41 -0.55 8.29 8.94 1wvyA1 TYR 39 HA 0.01 0.12 0.74 -0.75 4.56 4.68 1wvyA1 TYR 39 HB2 0.12 -0.09 -0.12 -0.04 3.06 2.92 1wvyA1 TYR 39 HB3 0.03 0.03 -0.05 -0.04 2.98 2.94 1wvyA1 TYR 39 HD2 0.10 0.01 -0.22 -0.04 7.15 7.00 1wvyA1 TYR 39 HE2 -0.17 -0.03 -0.11 -0.04 6.85 6.49 1wvyA1 ALA 40 H 0.19 0.94 0.12 -0.55 8.40 9.10 1wvyA1 ALA 40 HA 0.08 0.16 0.91 -0.75 4.34 4.74 1wvyA1 ALA 40 HB3 0.07 0.00 -0.04 -0.04 1.41 1.40 1wvyA1 ALA 41 H 0.06 0.56 0.23 -0.55 8.40 8.71 1wvyA1 ALA 41 HA -0.15 0.17 0.76 -0.75 4.34 4.36 1wvyA1 ALA 41 HB3 -0.18 -0.02 -0.03 -0.04 1.41 1.15 1wvyA1 LYS 42 H -0.15 0.69 0.35 -0.55 8.42 8.75 1wvyA1 LYS 42 HA 0.08 0.07 0.86 -0.75 4.32 4.58 1wvyA1 LYS 42 HB2 0.02 0.03 -0.01 -0.04 1.87 1.87 1wvyA1 LYS 42 HB3 -0.04 0.07 0.24 -0.04 1.79 2.02 1wvyA1 LYS 42 HG2 0.01 -0.01 -0.36 -0.04 1.46 1.05 1wvyA1 LYS 42 HG3 0.06 -0.06 -0.21 -0.04 1.46 1.21 1wvyA1 LYS 42 HD2 0.04 0.01 -0.08 -0.04 1.69 1.63 1wvyA1 LYS 42 HD3 0.01 0.05 -0.05 -0.04 1.68 1.64 1wvyA1 LYS 42 HE2 0.03 0.04 -0.16 -0.04 2.99 2.86 1wvyA1 LYS 42 HE3 0.06 -0.06 -0.15 -0.04 2.99 2.80 1wvyA1 PHE 43 H 0.36 0.66 0.22 -0.55 8.34 9.02 1wvyA1 PHE 43 HA -0.00 0.10 0.77 -0.75 4.62 4.74 1wvyA1 PHE 43 HB2 0.01 0.10 0.26 -0.04 3.15 3.49 1wvyA1 PHE 43 HB3 0.01 -0.03 -0.04 -0.04 3.06 2.96 1wvyA1 PHE 43 HD2 -0.00 0.13 0.02 -0.04 7.28 7.38 1wvyA1 PHE 43 HE2 -0.02 -0.02 -0.07 -0.04 7.38 7.22 1wvyA1 PHE 43 HZ -0.04 -0.03 -0.11 -0.04 7.32 7.10 1wvyA1 ILE 44 H 0.04 0.54 0.24 -0.55 8.25 8.52 1wvyA1 ILE 44 HA 0.11 0.24 1.02 -0.75 4.18 4.80 1wvyA1 ILE 44 HB 0.02 0.06 0.22 -0.04 1.89 2.15 1wvyA1 ILE 44 HG12 0.05 -0.05 -0.20 -0.04 1.49 1.25 1wvyA1 ILE 44 HG13 0.01 0.01 -0.27 -0.04 1.21 0.91 1wvyA1 ILE 44 HG23 0.05 0.01 -0.18 -0.04 0.93 0.77 1wvyA1 ILE 44 HD13 -0.02 0.00 -0.08 -0.04 0.88 0.74 1wvyA1 LYS 45 H 0.12 0.41 0.22 -0.55 8.42 8.61 1wvyA1 LYS 45 HA 0.09 0.05 0.62 -0.75 4.32 4.32 1wvyA1 LYS 45 HB2 0.08 -0.03 0.09 -0.04 1.87 1.97 1wvyA1 LYS 45 HB3 0.10 -0.05 0.14 -0.04 1.79 1.94 1wvyA1 LYS 45 HG2 0.07 0.13 -0.04 -0.04 1.46 1.57 1wvyA1 LYS 45 HG3 0.07 0.04 0.05 -0.04 1.46 1.58 1wvyA1 LYS 45 HD2 0.04 -0.02 -0.02 -0.04 1.69 1.65 1wvyA1 LYS 45 HD3 0.04 -0.04 -0.03 -0.04 1.68 1.61 1wvyA1 LYS 45 HE2 0.05 0.02 0.00 -0.04 2.99 3.02 1wvyA1 LYS 45 HE3 0.05 -0.01 -0.03 -0.04 2.99 2.95 1wvyA1 LYS 46 H 0.07 0.59 0.42 -0.55 8.42 8.95 1wvyA1 LYS 46 HA 0.06 0.14 0.59 -0.75 4.32 4.35 1wvyA1 LYS 46 HB2 0.06 0.10 0.09 -0.04 1.87 2.08 1wvyA1 LYS 46 HB3 0.05 0.02 0.03 -0.04 1.79 1.86 1wvyA1 LYS 46 HG2 0.07 -0.07 -0.02 -0.04 1.46 1.41 1wvyA1 LYS 46 HG3 0.07 -0.05 -0.01 -0.04 1.46 1.42 1wvyA1 LYS 46 HD2 0.08 -0.12 -0.54 -0.04 1.69 1.06 1wvyA1 LYS 46 HD3 0.06 0.09 -0.33 -0.04 1.68 1.46 1wvyA1 LYS 46 HE2 0.06 -0.04 -0.06 -0.04 2.99 2.91 1wvyA1 LYS 46 HE3 0.09 -0.07 -0.11 -0.04 2.99 2.86 1wvyA1 ARG 47 H 0.05 0.30 0.11 -0.55 8.46 8.37 1wvyA1 ARG 47 HA 0.06 0.23 0.54 -0.75 4.34 4.41 1wvyA1 ARG 47 HB2 0.04 -0.09 -0.55 -0.04 1.90 1.26 1wvyA1 ARG 47 HB3 0.03 -0.16 -0.09 -0.04 1.80 1.54 1wvyA1 ARG 47 HG2 0.03 -0.08 -0.22 -0.04 1.67 1.36 1wvyA1 ARG 47 HG3 0.04 -0.12 -0.21 -0.04 1.67 1.34 1wvyA1 ARG 47 HD2 0.05 -0.00 -0.17 -0.04 3.22 3.06 1wvyA1 ARG 47 HD3 0.07 0.24 -0.31 -0.04 3.22 3.17 1wvyA1 ARG 48 H 0.04 0.13 0.16 -0.55 8.46 8.24 1wvyA1 ARG 48 HA 0.03 0.21 0.69 -0.75 4.34 4.51 1wvyA1 ARG 48 HB2 0.03 -0.07 0.15 -0.04 1.90 1.97 1wvyA1 ARG 48 HB3 0.02 -0.01 0.01 -0.04 1.80 1.79 1wvyA1 ARG 48 HG2 0.04 0.10 -0.03 -0.04 1.67 1.73 1wvyA1 ARG 48 HG3 0.03 -0.03 0.01 -0.04 1.67 1.64 1wvyA1 ARG 48 HD2 0.03 -0.04 0.02 -0.04 3.22 3.19 1wvyA1 ARG 48 HD3 0.03 0.06 -0.09 -0.04 3.22 3.18 1wvyA1 THR 49 H 0.03 0.11 0.13 -0.55 8.28 8.00 1wvyA1 THR 49 HA 0.02 0.26 0.94 -0.75 4.39 4.86 1wvyA1 THR 49 HB 0.02 -0.05 0.10 -0.04 4.32 4.35 1wvyA1 THR 49 HG23 0.01 -0.21 0.00 -0.04 1.22 0.99 1wvyA1 LYS 50 H 0.01 0.21 0.15 -0.55 8.42 8.24 1wvyA1 LYS 50 HA 0.02 0.10 0.38 -0.75 4.32 4.07 1wvyA1 LYS 50 HB2 0.01 -0.02 0.10 -0.04 1.87 1.92 1wvyA1 LYS 50 HB3 0.01 0.06 0.06 -0.04 1.79 1.88 1wvyA1 LYS 50 HG2 0.01 0.01 0.05 -0.04 1.46 1.49 1wvyA1 LYS 50 HG3 0.01 -0.03 0.07 -0.04 1.46 1.47 1wvyA1 LYS 50 HD2 0.00 0.02 0.03 -0.04 1.69 1.70 1wvyA1 LYS 50 HD3 0.00 0.02 0.03 -0.04 1.68 1.69 1wvyA1 LYS 50 HE2 0.00 0.03 0.03 -0.04 2.99 3.01 1wvyA1 LYS 50 HE3 0.01 0.03 0.05 -0.04 2.99 3.04 1wvyA1 SER 51 H 0.02 -0.03 -0.26 -0.55 8.46 7.63 1wvyA1 SER 51 HA 0.02 0.20 0.61 -0.75 4.49 4.56 1wvyA1 SER 51 HB2 0.01 0.03 0.07 -0.04 3.95 4.03 1wvyA1 SER 51 HB3 0.01 -0.01 0.03 -0.04 3.93 3.93 1wvyA1 SER 52 H 0.03 0.14 -0.41 -0.55 8.46 7.67 1wvyA1 SER 52 HA 0.03 0.01 0.46 -0.75 4.49 4.24 1wvyA1 SER 52 HB2 0.03 -0.11 0.17 -0.04 3.95 4.00 1wvyA1 SER 52 HB3 0.04 0.20 0.19 -0.04 3.93 4.31 1wvyA1 ARG 53 H 0.04 0.06 0.21 -0.55 8.46 8.23 1wvyA1 ARG 53 HA 0.08 0.22 0.74 -0.75 4.34 4.62 1wvyA1 ARG 53 HB2 0.07 0.00 0.15 -0.04 1.90 2.08 1wvyA1 ARG 53 HB3 0.05 0.06 0.07 -0.04 1.80 1.93 1wvyA1 ARG 53 HG2 0.04 -0.09 0.05 -0.04 1.67 1.63 1wvyA1 ARG 53 HG3 0.04 -0.00 -0.14 -0.04 1.67 1.52 1wvyA1 ARG 53 HD2 0.03 0.03 0.03 -0.04 3.22 3.26 1wvyA1 ARG 53 HD3 0.02 -0.02 0.01 -0.04 3.22 3.19 1wvyA1 ARG 54 H 0.07 -0.06 -0.01 -0.55 8.46 7.91 1wvyA1 ARG 54 HA 0.11 0.21 0.91 -0.75 4.34 4.82 1wvyA1 ARG 54 HB2 0.05 -0.02 0.03 -0.04 1.90 1.92 1wvyA1 ARG 54 HB3 0.04 0.05 0.09 -0.04 1.80 1.93 1wvyA1 ARG 54 HG2 0.03 -0.01 -0.14 -0.04 1.67 1.52 1wvyA1 ARG 54 HG3 0.03 -0.08 0.07 -0.04 1.67 1.65 1wvyA1 ARG 54 HD2 0.00 0.05 0.01 -0.04 3.22 3.24 1wvyA1 ARG 54 HD3 0.01 -0.01 0.01 -0.04 3.22 3.19 1wvyA1 GLY 55 H 0.23 0.12 0.13 -0.55 8.43 8.36 1wvyA1 GLY 55 HA2 0.23 0.08 0.29 -0.51 4.01 4.11 1wvyA1 GLY 55 HA3 0.13 0.15 0.27 -0.51 4.01 4.04 1wvyA1 VAL 56 H 0.08 0.55 0.18 -0.55 8.24 8.50 1wvyA1 VAL 56 HA -0.11 0.17 0.89 -0.75 4.13 4.31 1wvyA1 VAL 56 HB -0.00 0.04 -0.03 -0.04 2.12 2.09 1wvyA1 VAL 56 HG13 -0.09 0.02 -0.20 -0.04 0.97 0.66 1wvyA1 VAL 56 HG23 -0.21 0.00 -0.18 -0.04 0.95 0.52 1wvyA1 SER 57 H -0.03 0.19 0.10 -0.55 8.46 8.18 1wvyA1 SER 57 HA 0.02 0.12 0.47 -0.75 4.49 4.34 1wvyA1 SER 57 HB2 0.02 0.02 0.10 -0.04 3.95 4.04 1wvyA1 SER 57 HB3 0.01 0.18 0.13 -0.04 3.93 4.21 1wvyA1 ARG 58 H 0.03 0.26 0.22 -0.55 8.46 8.42 1wvyA1 ARG 58 HA 0.06 0.11 0.34 -0.75 4.34 4.09 1wvyA1 ARG 58 HB2 0.02 0.01 0.16 -0.04 1.90 2.05 1wvyA1 ARG 58 HB3 0.03 0.04 0.01 -0.04 1.80 1.84 1wvyA1 ARG 58 HG2 0.09 0.01 0.06 -0.04 1.67 1.79 1wvyA1 ARG 58 HG3 0.05 0.03 0.09 -0.04 1.67 1.80 1wvyA1 ARG 58 HD2 0.03 0.05 0.02 -0.04 3.22 3.28 1wvyA1 ARG 58 HD3 0.01 -0.02 0.02 -0.04 3.22 3.18 1wvyA1 GLU 59 H 0.02 0.02 -0.51 -0.55 8.60 7.58 1wvyA1 GLU 59 HA 0.02 0.14 0.53 -0.75 4.29 4.23 1wvyA1 GLU 59 HB2 0.02 0.03 0.06 -0.04 2.09 2.16 1wvyA1 GLU 59 HB3 0.03 -0.05 0.06 -0.04 1.99 1.99 1wvyA1 GLU 59 HG2 0.06 0.02 -0.15 -0.04 2.34 2.23 1wvyA1 GLU 59 HG3 0.03 -0.01 0.01 -0.04 2.34 2.33 1wvyA1 ASP 60 H 0.01 0.16 -0.05 -0.55 8.40 7.99 1wvyA1 ASP 60 HA -0.01 0.10 0.44 -0.75 4.63 4.40 1wvyA1 ASP 60 HB2 -0.04 0.04 0.10 -0.04 2.71 2.77 1wvyA1 ASP 60 HB3 -0.06 0.06 0.01 -0.04 2.70 2.66 1wvyA1 ILE 61 H 0.02 0.34 -0.41 -0.55 8.25 7.65 1wvyA1 ILE 61 HA -0.01 0.05 0.40 -0.75 4.18 3.87 1wvyA1 ILE 61 HB 0.09 0.07 0.04 -0.04 1.89 2.04 1wvyA1 ILE 61 HG12 0.00 -0.03 -0.14 -0.04 1.49 1.29 1wvyA1 ILE 61 HG13 0.01 0.03 -0.31 -0.04 1.21 0.90 1wvyA1 ILE 61 HG23 0.04 0.00 -0.14 -0.04 0.93 0.78 1wvyA1 ILE 61 HD13 0.05 -0.00 -0.14 -0.04 0.88 0.74 1wvyA1 GLU 62 H 0.06 0.47 -0.19 -0.55 8.60 8.40 1wvyA1 GLU 62 HA 0.18 0.02 0.37 -0.75 4.29 4.10 1wvyA1 GLU 62 HB2 0.04 0.16 0.35 -0.04 2.09 2.61 1wvyA1 GLU 62 HB3 0.03 0.02 0.10 -0.04 1.99 2.11 1wvyA1 GLU 62 HG2 0.00 -0.03 0.02 -0.04 2.34 2.29 1wvyA1 GLU 62 HG3 0.04 -0.02 0.03 -0.04 2.34 2.35 1wvyA1 ARG 63 H 0.01 0.60 -0.12 -0.55 8.46 8.40 1wvyA1 ARG 63 HA -0.02 -0.02 0.36 -0.75 4.34 3.90 1wvyA1 ARG 63 HB2 -0.04 -0.05 0.11 -0.04 1.90 1.89 1wvyA1 ARG 63 HB3 -0.07 0.09 0.16 -0.04 1.80 1.93 1wvyA1 ARG 63 HG2 -0.25 0.21 -0.14 -0.04 1.67 1.45 1wvyA1 ARG 63 HG3 -0.14 -0.11 0.03 -0.04 1.67 1.41 1wvyA1 ARG 63 HD2 -1.12 0.07 0.01 -0.04 3.22 2.14 1wvyA1 ARG 63 HD3 -0.14 -0.07 0.03 -0.04 3.22 2.99 1wvyA1 GLU 64 H -0.03 0.43 -0.23 -0.55 8.60 8.22 1wvyA1 GLU 64 HA -0.02 0.11 0.42 -0.75 4.29 4.05 1wvyA1 GLU 64 HB2 -0.02 0.08 0.08 -0.04 2.09 2.19 1wvyA1 GLU 64 HB3 -0.03 0.06 0.11 -0.04 1.99 2.10 1wvyA1 GLU 64 HG2 -0.02 0.02 -0.35 -0.04 2.34 1.96 1wvyA1 GLU 64 HG3 0.05 -0.04 -0.14 -0.04 2.34 2.17 1wvyA1 VAL 65 H -0.01 0.51 -0.29 -0.55 8.24 7.90 1wvyA1 VAL 65 HA -0.07 0.02 0.48 -0.75 4.13 3.80 1wvyA1 VAL 65 HB 0.07 0.11 0.13 -0.04 2.12 2.39 1wvyA1 VAL 65 HG13 -0.05 -0.02 -0.16 -0.04 0.97 0.70 1wvyA1 VAL 65 HG23 -0.24 0.03 -0.05 -0.04 0.95 0.65 1wvyA1 SER 66 H 0.01 0.63 0.00 -0.55 8.46 8.55 1wvyA1 SER 66 HA -0.00 0.03 0.37 -0.75 4.49 4.13 1wvyA1 SER 66 HB2 -0.00 -0.03 -0.00 -0.04 3.95 3.87 1wvyA1 SER 66 HB3 0.01 0.01 0.08 -0.04 3.93 3.98 1wvyA1 ILE 67 H -0.04 0.51 -0.15 -0.55 8.25 8.02 1wvyA1 ILE 67 HA -0.05 0.02 0.31 -0.75 4.18 3.71 1wvyA1 ILE 67 HB -0.05 0.08 0.07 -0.04 1.89 1.95 1wvyA1 ILE 67 HG12 -0.04 0.18 0.08 -0.04 1.49 1.67 1wvyA1 ILE 67 HG13 -0.02 0.11 -0.16 -0.04 1.21 1.10 1wvyA1 ILE 67 HG23 -0.07 -0.02 -0.22 -0.04 0.93 0.57 1wvyA1 ILE 67 HD13 -0.00 -0.05 -0.18 -0.04 0.88 0.60 1wvyA1 LEU 68 H -0.10 0.43 -0.24 -0.55 8.37 7.91 1wvyA1 LEU 68 HA -0.30 -0.01 0.33 -0.75 4.35 3.61 1wvyA1 LEU 68 HB2 -0.09 0.13 0.12 -0.04 1.64 1.75 1wvyA1 LEU 68 HB3 -0.11 -0.10 -0.06 -0.04 1.64 1.33 1wvyA1 LEU 68 HG -0.09 0.17 0.07 -0.04 1.64 1.76 1wvyA1 LEU 68 HD13 -0.01 -0.06 -0.10 -0.04 0.93 0.72 1wvyA1 LEU 68 HD23 -0.27 -0.04 -0.12 -0.04 0.89 0.42 1wvyA1 LYS 69 H -0.06 0.48 -0.34 -0.55 8.42 7.95 1wvyA1 LYS 69 HA -0.05 0.01 0.46 -0.75 4.32 3.99 1wvyA1 LYS 69 HB2 -0.04 0.01 0.07 -0.04 1.87 1.88 1wvyA1 LYS 69 HB3 -0.02 0.06 0.11 -0.04 1.79 1.90 1wvyA1 LYS 69 HG2 -0.02 -0.00 -0.05 -0.04 1.46 1.35 1wvyA1 LYS 69 HG3 -0.03 -0.01 0.06 -0.04 1.46 1.44 1wvyA1 LYS 69 HD2 -0.00 -0.02 -0.04 -0.04 1.69 1.58 1wvyA1 LYS 69 HD3 -0.01 -0.05 -0.03 -0.04 1.68 1.55 1wvyA1 LYS 69 HE2 -0.04 -0.01 -0.05 -0.04 2.99 2.85 1wvyA1 LYS 69 HE3 -0.02 0.04 -0.08 -0.04 2.99 2.89 1wvyA1 GLU 70 H -0.05 0.38 -0.27 -0.55 8.60 8.12 1wvyA1 GLU 70 HA -0.00 0.02 0.53 -0.75 4.29 4.08 1wvyA1 GLU 70 HB2 -0.02 -0.03 0.06 -0.04 2.09 2.06 1wvyA1 GLU 70 HB3 -0.03 0.08 0.16 -0.04 1.99 2.16 1wvyA1 GLU 70 HG2 -0.00 -0.02 -0.22 -0.04 2.34 2.06 1wvyA1 GLU 70 HG3 -0.01 -0.06 0.01 -0.04 2.34 2.24 1wvyA1 ILE 71 H -0.04 0.43 0.02 -0.55 8.25 8.10 1wvyA1 ILE 71 HA 0.25 -0.02 0.40 -0.75 4.18 4.06 1wvyA1 ILE 71 HB 0.16 -0.13 -0.02 -0.04 1.89 1.87 1wvyA1 ILE 71 HG12 -0.20 0.15 0.13 -0.04 1.49 1.53 1wvyA1 ILE 71 HG13 -0.11 0.07 -0.05 -0.04 1.21 1.08 1wvyA1 ILE 71 HG23 -0.03 0.03 -0.03 -0.04 0.93 0.87 1wvyA1 ILE 71 HD13 -0.61 -0.05 -0.09 -0.04 0.88 0.09 1wvyA1 GLN 72 H 0.12 0.08 -0.02 -0.55 8.47 8.09 1wvyA1 GLN 72 HA -0.04 0.11 0.50 -0.75 4.36 4.18 1wvyA1 GLN 72 HB2 0.01 0.21 -0.07 -0.04 2.15 2.26 1wvyA1 GLN 72 HB3 0.02 -0.04 0.09 -0.04 2.02 2.06 1wvyA1 GLN 72 HG2 -0.07 -0.07 -0.16 -0.04 2.40 2.05 1wvyA1 GLN 72 HG3 -0.03 0.00 -0.03 -0.04 2.39 2.29 1wvyA1 GLN 72 HE21 -0.01 -0.03 -0.01 -0.04 6.97 6.88 1wvyA1 GLN 72 HE22 -0.04 -0.04 -0.04 -0.04 7.69 7.53 1wvyA1 HIS 73 H -0.07 0.40 0.11 -0.55 8.41 8.31 1wvyA1 HIS 73 HA -0.30 0.21 0.77 -0.75 4.63 4.55 1wvyA1 HIS 73 HB2 -1.47 0.06 -0.25 -0.04 3.26 1.57 1wvyA1 HIS 73 HB3 -0.36 -0.05 -0.02 -0.04 3.20 2.73 1wvyA1 HIS 73 HD2 -0.38 0.05 0.03 -0.04 6.97 6.63 1wvyA1 HIS 73 HE1 -0.01 0.03 -0.02 -0.04 7.75 7.71 1wvyA1 PRO 74 HA -0.04 0.11 0.44 -0.51 4.44 4.44 1wvyA1 PRO 74 HB2 -0.07 0.01 0.04 -0.04 2.28 2.23 1wvyA1 PRO 74 HB3 -0.07 0.03 0.11 -0.04 2.02 2.05 1wvyA1 PRO 74 HG2 -0.26 0.05 0.08 -0.04 2.03 1.86 1wvyA1 PRO 74 HG3 -0.19 0.06 0.07 -0.04 2.03 1.93 1wvyA1 PRO 74 HD2 -1.57 0.08 0.20 -0.04 3.68 2.35 1wvyA1 PRO 74 HD3 -0.61 0.19 0.22 -0.04 3.65 3.41 1wvyA1 ASN 75 H 0.74 0.03 -0.35 -0.55 8.53 8.41 1wvyA1 ASN 75 HA 0.10 0.43 0.93 -0.75 4.76 5.46 1wvyA1 ASN 75 HB2 0.05 -0.07 0.08 -0.04 2.88 2.90 1wvyA1 ASN 75 HB3 0.06 -0.05 0.16 -0.04 2.79 2.92 1wvyA1 ASN 75 HD21 0.07 -0.06 0.02 -0.04 7.03 7.01 1wvyA1 ASN 75 HD22 0.07 0.41 0.09 -0.04 7.74 8.27 1wvyA1 VAL 76 H 0.11 0.58 -0.29 -0.55 8.24 8.09 1wvyA1 VAL 76 HA 0.21 0.02 0.93 -0.75 4.13 4.54 1wvyA1 VAL 76 HB 0.19 0.11 0.03 -0.04 2.12 2.41 1wvyA1 VAL 76 HG13 0.21 -0.05 -0.17 -0.04 0.97 0.92 1wvyA1 VAL 76 HG23 0.04 0.01 -0.03 -0.04 0.95 0.93 1wvyA1 ILE 77 H 0.27 0.41 0.12 -0.55 8.25 8.50 1wvyA1 ILE 77 HA 0.09 -0.01 0.31 -0.75 4.18 3.82 1wvyA1 ILE 77 HB 0.18 -0.01 0.08 -0.04 1.89 2.11 1wvyA1 ILE 77 HG12 0.10 0.02 0.03 -0.04 1.49 1.60 1wvyA1 ILE 77 HG13 0.09 -0.07 0.11 -0.04 1.21 1.29 1wvyA1 ILE 77 HG23 0.21 0.02 -0.23 -0.04 0.93 0.89 1wvyA1 ILE 77 HD13 0.08 0.10 -0.06 -0.04 0.88 0.96 1wvyA1 THR 78 H 0.06 0.06 0.21 -0.55 8.28 8.07 1wvyA1 THR 78 HA -0.01 0.34 0.99 -0.75 4.39 4.95 1wvyA1 THR 78 HB 0.03 0.12 0.01 -0.04 4.32 4.44 1wvyA1 THR 78 HG23 0.01 0.04 -0.10 -0.04 1.22 1.12 1wvyA1 LEU 79 H -0.02 0.36 0.10 -0.55 8.37 8.27 1wvyA1 LEU 79 HA 0.00 0.02 0.71 -0.75 4.35 4.33 1wvyA1 LEU 79 HB2 -0.05 -0.03 -0.06 -0.04 1.64 1.46 1wvyA1 LEU 79 HB3 -0.05 0.14 -0.03 -0.04 1.64 1.66 1wvyA1 LEU 79 HG -0.09 -0.02 -0.39 -0.04 1.64 1.10 1wvyA1 LEU 79 HD13 -0.08 0.04 -0.08 -0.04 0.93 0.76 1wvyA1 LEU 79 HD23 -0.11 0.00 -0.14 -0.04 0.89 0.61 1wvyA1 HIS 80 H 0.03 0.69 0.39 -0.55 8.41 8.98 1wvyA1 HIS 80 HA -0.07 0.16 0.75 -0.75 4.63 4.72 1wvyA1 HIS 80 HB2 -0.20 -0.02 -0.07 -0.04 3.26 2.92 1wvyA1 HIS 80 HB3 -0.36 -0.04 0.05 -0.04 3.20 2.81 1wvyA1 HIS 80 HD2 0.00 0.06 0.00 -0.04 6.97 6.99 1wvyA1 HIS 80 HE1 0.01 -0.05 -0.08 -0.04 7.75 7.58 1wvyA1 GLU 81 H -0.10 0.32 0.30 -0.55 8.60 8.58 1wvyA1 GLU 81 HA -0.22 0.21 0.59 -0.75 4.29 4.11 1wvyA1 GLU 81 HB2 0.01 -0.10 -0.08 -0.04 2.09 1.88 1wvyA1 GLU 81 HB3 -0.24 -0.04 -0.01 -0.04 1.99 1.65 1wvyA1 GLU 81 HG2 -0.31 0.15 0.13 -0.04 2.34 2.27 1wvyA1 GLU 81 HG3 -0.53 0.00 -0.36 -0.04 2.34 1.41 1wvyA1 VAL 82 H -0.33 0.22 0.14 -0.55 8.24 7.72 1wvyA1 VAL 82 HA -0.23 0.27 1.14 -0.75 4.13 4.56 1wvyA1 VAL 82 HB -0.32 -0.03 0.12 -0.04 2.12 1.85 1wvyA1 VAL 82 HG13 -0.98 0.01 -0.16 -0.04 0.97 -0.20 1wvyA1 VAL 82 HG23 -0.27 -0.01 -0.23 -0.04 0.95 0.40 1wvyA1 TYR 83 H -0.02 0.70 0.35 -0.55 8.29 8.76 1wvyA1 TYR 83 HA -0.04 0.33 1.04 -0.75 4.56 5.13 1wvyA1 TYR 83 HB2 -0.15 -0.11 0.06 -0.04 3.06 2.82 1wvyA1 TYR 83 HB3 -0.04 0.07 0.03 -0.04 2.98 3.00 1wvyA1 TYR 83 HD2 -0.12 0.11 -0.22 -0.04 7.15 6.88 1wvyA1 TYR 83 HE2 -0.13 -0.01 -0.19 -0.04 6.85 6.48 1wvyA1 GLU 84 H 0.15 0.62 0.22 -0.55 8.60 9.04 1wvyA1 GLU 84 HA 0.09 0.11 1.00 -0.75 4.29 4.73 1wvyA1 GLU 84 HB2 0.26 -0.02 -0.10 -0.04 2.09 2.19 1wvyA1 GLU 84 HB3 0.20 0.04 -0.08 -0.04 1.99 2.11 1wvyA1 GLU 84 HG2 0.10 -0.01 -0.41 -0.04 2.34 1.98 1wvyA1 GLU 84 HG3 0.12 0.09 -0.04 -0.04 2.34 2.48 1wvyA1 ASN 85 H 0.09 0.61 0.30 -0.55 8.53 8.98 1wvyA1 ASN 85 HA 0.08 0.30 0.91 -0.75 4.76 5.30 1wvyA1 ASN 85 HB2 0.07 -0.09 0.21 -0.04 2.88 3.03 1wvyA1 ASN 85 HB3 0.09 0.04 -0.01 -0.04 2.79 2.86 1wvyA1 ASN 85 HD21 0.13 -0.02 -0.02 -0.04 7.03 7.07 1wvyA1 ASN 85 HD22 0.11 0.01 -0.05 -0.04 7.74 7.78 1wvyA1 LYS 86 H 0.06 0.12 0.15 -0.55 8.42 8.20 1wvyA1 LYS 86 HA 0.04 0.12 0.36 -0.75 4.32 4.08 1wvyA1 LYS 86 HB2 0.04 -0.09 0.15 -0.04 1.87 1.93 1wvyA1 LYS 86 HB3 0.04 0.05 0.01 -0.04 1.79 1.85 1wvyA1 LYS 86 HG2 0.04 -0.02 0.12 -0.04 1.46 1.56 1wvyA1 LYS 86 HG3 0.03 0.01 0.06 -0.04 1.46 1.52 1wvyA1 LYS 86 HD2 0.03 0.01 0.05 -0.04 1.69 1.74 1wvyA1 LYS 86 HD3 0.03 0.03 0.04 -0.04 1.68 1.75 1wvyA1 LYS 86 HE2 0.02 0.02 0.02 -0.04 2.99 3.01 1wvyA1 LYS 86 HE3 0.03 0.01 0.03 -0.04 2.99 3.02 1wvyA1 THR 87 H 0.06 -0.07 -0.15 -0.55 8.28 7.57 1wvyA1 THR 87 HA 0.05 0.30 0.97 -0.75 4.39 4.96 1wvyA1 THR 87 HB 0.05 0.02 0.03 -0.04 4.32 4.39 1wvyA1 THR 87 HG23 0.04 -0.00 -0.05 -0.04 1.22 1.16 1wvyA1 ASP 88 H 0.08 -0.05 -0.02 -0.55 8.40 7.86 1wvyA1 ASP 88 HA 0.08 0.29 1.19 -0.75 4.63 5.43 1wvyA1 ASP 88 HB2 0.16 -0.10 -0.05 -0.04 2.71 2.68 1wvyA1 ASP 88 HB3 0.15 0.02 -0.14 -0.04 2.70 2.69 1wvyA1 VAL 89 H 0.05 0.63 0.29 -0.55 8.24 8.66 1wvyA1 VAL 89 HA 0.02 0.20 1.07 -0.75 4.13 4.67 1wvyA1 VAL 89 HB 0.01 -0.01 0.19 -0.04 2.12 2.26 1wvyA1 VAL 89 HG13 -0.22 0.00 -0.19 -0.04 0.97 0.53 1wvyA1 VAL 89 HG23 0.14 -0.00 -0.07 -0.04 0.95 0.98 1wvyA1 ILE 90 H -0.07 0.74 0.24 -0.55 8.25 8.61 1wvyA1 ILE 90 HA -0.30 0.27 1.02 -0.75 4.18 4.42 1wvyA1 ILE 90 HB -0.19 -0.09 0.06 -0.04 1.89 1.63 1wvyA1 ILE 90 HG12 -0.43 -0.04 -0.13 -0.04 1.49 0.85 1wvyA1 ILE 90 HG13 -0.33 -0.01 -0.22 -0.04 1.21 0.61 1wvyA1 ILE 90 HG23 -0.84 -0.01 -0.29 -0.04 0.93 -0.26 1wvyA1 ILE 90 HD13 0.03 -0.01 -0.23 -0.04 0.88 0.63 1wvyA1 LEU 91 H -0.23 0.62 0.33 -0.55 8.37 8.55 1wvyA1 LEU 91 HA -0.19 0.24 1.09 -0.75 4.35 4.74 1wvyA1 LEU 91 HB2 -0.10 -0.08 0.23 -0.04 1.64 1.64 1wvyA1 LEU 91 HB3 -0.11 0.06 0.00 -0.04 1.64 1.55 1wvyA1 LEU 91 HG -0.14 0.03 -0.09 -0.04 1.64 1.40 1wvyA1 LEU 91 HD13 -0.06 -0.00 -0.09 -0.04 0.93 0.74 1wvyA1 LEU 91 HD23 -0.26 0.03 -0.14 -0.04 0.89 0.48 1wvyA1 ILE 92 H -0.14 0.75 0.25 -0.55 8.25 8.57 1wvyA1 ILE 92 HA -0.18 0.02 0.58 -0.75 4.18 3.85 1wvyA1 ILE 92 HB -0.12 -0.18 0.24 -0.04 1.89 1.79 1wvyA1 ILE 92 HG12 -0.11 0.05 -0.17 -0.04 1.49 1.22 1wvyA1 ILE 92 HG13 -0.41 0.01 -0.13 -0.04 1.21 0.63 1wvyA1 ILE 92 HG23 -0.27 0.01 -0.20 -0.04 0.93 0.43 1wvyA1 ILE 92 HD13 -0.61 -0.01 -0.22 -0.04 0.88 -0.01 1wvyA1 LEU 93 H -0.01 0.67 0.31 -0.55 8.37 8.79 1wvyA1 LEU 93 HA 0.04 0.13 1.01 -0.75 4.35 4.77 1wvyA1 LEU 93 HB2 0.05 0.14 0.17 -0.04 1.64 1.96 1wvyA1 LEU 93 HB3 0.07 0.04 0.08 -0.04 1.64 1.79 1wvyA1 LEU 93 HG -0.02 0.03 -0.11 -0.04 1.64 1.50 1wvyA1 LEU 93 HD13 0.05 -0.01 -0.01 -0.04 0.93 0.92 1wvyA1 LEU 93 HD23 0.01 -0.00 -0.15 -0.04 0.89 0.71 1wvyA1 GLU 94 H 0.10 0.52 0.31 -0.55 8.60 8.99 1wvyA1 GLU 94 HA 0.23 0.02 0.46 -0.75 4.29 4.25 1wvyA1 GLU 94 HB2 0.10 0.09 0.20 -0.04 2.09 2.43 1wvyA1 GLU 94 HB3 0.08 -0.15 0.22 -0.04 1.99 2.10 1wvyA1 GLU 94 HG2 0.04 0.04 -0.42 -0.04 2.34 1.97 1wvyA1 GLU 94 HG3 0.04 0.02 0.04 -0.04 2.34 2.39 1wvyA1 LEU 95 H 0.02 0.19 0.22 -0.55 8.37 8.25 1wvyA1 LEU 95 HA 0.05 0.10 0.73 -0.75 4.35 4.47 1wvyA1 LEU 95 HB2 0.03 -0.15 -0.28 -0.04 1.64 1.20 1wvyA1 LEU 95 HB3 -0.06 0.09 -0.01 -0.04 1.64 1.62 1wvyA1 LEU 95 HG -0.01 0.04 -0.50 -0.04 1.64 1.13 1wvyA1 LEU 95 HD13 0.03 -0.04 -0.06 -0.04 0.93 0.82 1wvyA1 LEU 95 HD23 -0.02 0.00 -0.16 -0.04 0.89 0.68 1wvyA1 VAL 96 H 0.03 0.13 0.12 -0.55 8.24 7.96 1wvyA1 VAL 96 HA 0.00 0.21 0.81 -0.75 4.13 4.40 1wvyA1 VAL 96 HB 0.02 -0.02 0.02 -0.04 2.12 2.10 1wvyA1 VAL 96 HG13 0.00 0.01 -0.22 -0.04 0.97 0.72 1wvyA1 VAL 96 HG23 0.02 0.00 -0.25 -0.04 0.95 0.69 1wvyA1 ALA 97 H -0.01 0.41 0.32 -0.55 8.40 8.57 1wvyA1 ALA 97 HA 0.00 0.21 1.04 -0.75 4.34 4.84 1wvyA1 ALA 97 HB3 -0.01 0.02 0.06 -0.04 1.41 1.44 1wvyA1 GLY 98 H -0.02 0.51 0.08 -0.55 8.43 8.45 1wvyA1 GLY 98 HA2 -0.03 -0.05 0.32 -0.51 4.01 3.74 1wvyA1 GLY 98 HA3 -0.06 -0.02 0.07 -0.51 4.01 3.49 1wvyA1 GLY 99 H 0.00 0.03 -0.44 -0.55 8.43 7.48 1wvyA1 GLY 99 HA2 0.02 0.03 0.20 -0.51 4.01 3.75 1wvyA1 GLY 99 HA3 0.03 0.17 0.51 -0.51 4.01 4.21 1wvyA1 GLU 100 H 0.04 0.14 0.13 -0.55 8.60 8.36 1wvyA1 GLU 100 HA 0.02 0.19 0.65 -0.75 4.29 4.39 1wvyA1 GLU 100 HB2 0.05 -0.00 0.12 -0.04 2.09 2.22 1wvyA1 GLU 100 HB3 0.05 -0.08 -0.01 -0.04 1.99 1.91 1wvyA1 GLU 100 HG2 -0.01 0.13 -0.05 -0.04 2.34 2.38 1wvyA1 GLU 100 HG3 0.02 -0.01 -0.02 -0.04 2.34 2.29 1wvyA1 LEU 101 H 0.05 0.74 0.38 -0.55 8.37 8.99 1wvyA1 LEU 101 HA 0.03 0.10 0.29 -0.75 4.35 4.02 1wvyA1 LEU 101 HB2 0.06 0.10 -0.01 -0.04 1.64 1.75 1wvyA1 LEU 101 HB3 0.20 -0.05 0.16 -0.04 1.64 1.91 1wvyA1 LEU 101 HG -0.03 -0.03 -0.30 -0.04 1.64 1.25 1wvyA1 LEU 101 HD13 -0.28 0.01 -0.06 -0.04 0.93 0.55 1wvyA1 LEU 101 HD23 0.20 -0.01 -0.09 -0.04 0.89 0.95 1wvyA1 PHE 102 H 0.36 0.14 -0.09 -0.55 8.34 8.20 1wvyA1 PHE 102 HA -0.03 0.12 0.42 -0.75 4.62 4.37 1wvyA1 PHE 102 HB2 0.00 -0.06 0.02 -0.04 3.15 3.06 1wvyA1 PHE 102 HB3 0.01 0.08 -0.02 -0.04 3.06 3.09 1wvyA1 PHE 102 HD2 0.00 -0.05 -0.06 -0.04 7.28 7.13 1wvyA1 PHE 102 HE2 0.04 -0.00 -0.12 -0.04 7.38 7.26 1wvyA1 PHE 102 HZ 0.06 0.11 -0.01 -0.04 7.32 7.44 1wvyA1 ASP 103 H 0.14 0.14 -0.57 -0.55 8.40 7.57 1wvyA1 ASP 103 HA 0.07 0.13 0.52 -0.75 4.63 4.59 1wvyA1 ASP 103 HB2 0.08 0.07 0.13 -0.04 2.71 2.95 1wvyA1 ASP 103 HB3 0.07 0.06 -0.03 -0.04 2.70 2.75 1wvyA1 PHE 104 H 0.18 0.35 -0.14 -0.55 8.34 8.19 1wvyA1 PHE 104 HA -0.03 0.06 0.38 -0.75 4.62 4.28 1wvyA1 PHE 104 HB2 -0.03 0.04 0.04 -0.04 3.15 3.16 1wvyA1 PHE 104 HB3 -0.11 0.11 0.17 -0.04 3.06 3.20 1wvyA1 PHE 104 HD2 -0.16 -0.01 -0.04 -0.04 7.28 7.03 1wvyA1 PHE 104 HE2 0.12 0.03 0.02 -0.04 7.38 7.52 1wvyA1 PHE 104 HZ 0.09 0.04 0.04 -0.04 7.32 7.44 1wvyA1 LEU 105 H -0.03 0.46 -0.02 -0.55 8.37 8.24 1wvyA1 LEU 105 HA -0.33 0.04 0.47 -0.75 4.35 3.78 1wvyA1 LEU 105 HB2 -0.26 -0.02 0.10 -0.04 1.64 1.41 1wvyA1 LEU 105 HB3 -0.24 0.05 -0.02 -0.04 1.64 1.39 1wvyA1 LEU 105 HG -0.28 -0.01 0.01 -0.04 1.64 1.33 1wvyA1 LEU 105 HD13 -0.43 0.03 -0.03 -0.04 0.93 0.45 1wvyA1 LEU 105 HD23 -0.36 -0.01 -0.03 -0.04 0.89 0.45 1wvyA1 ALA 106 H -0.09 0.28 -0.43 -0.55 8.40 7.62 1wvyA1 ALA 106 HA -0.09 0.12 0.48 -0.75 4.34 4.09 1wvyA1 ALA 106 HB3 -0.02 -0.02 0.19 -0.04 1.41 1.51 1wvyA1 GLU 107 H -0.17 0.09 -0.81 -0.55 8.60 7.15 1wvyA1 GLU 107 HA -0.06 0.08 0.80 -0.75 4.29 4.35 1wvyA1 GLU 107 HB2 -0.17 0.19 0.03 -0.04 2.09 2.10 1wvyA1 GLU 107 HB3 -0.08 -0.13 0.07 -0.04 1.99 1.80 1wvyA1 GLU 107 HG2 -0.03 -0.06 0.04 -0.04 2.34 2.26 1wvyA1 GLU 107 HG3 -0.03 0.42 -0.20 -0.04 2.34 2.48 1wvyA1 LYS 108 H -0.19 0.17 0.14 -0.55 8.42 7.98 1wvyA1 LYS 108 HA -0.13 0.02 0.66 -0.75 4.32 4.12 1wvyA1 LYS 108 HB2 -0.15 0.16 0.05 -0.04 1.87 1.88 1wvyA1 LYS 108 HB3 -0.14 -0.14 0.14 -0.04 1.79 1.61 1wvyA1 LYS 108 HG2 -0.43 -0.04 0.03 -0.04 1.46 0.98 1wvyA1 LYS 108 HG3 -0.43 0.16 0.26 -0.04 1.46 1.41 1wvyA1 LYS 108 HD2 -0.67 -0.03 -0.03 -0.04 1.69 0.92 1wvyA1 LYS 108 HD3 -0.20 -0.01 0.05 -0.04 1.68 1.47 1wvyA1 LYS 108 HE2 -0.01 -0.04 0.03 -0.04 2.99 2.93 1wvyA1 LYS 108 HE3 -0.11 -0.03 0.04 -0.04 2.99 2.85 1wvyA1 GLU 109 H -0.07 0.01 0.11 -0.55 8.60 8.11 1wvyA1 GLU 109 HA -0.05 0.10 0.44 -0.75 4.29 4.03 1wvyA1 GLU 109 HB2 -0.04 0.05 0.19 -0.04 2.09 2.25 1wvyA1 GLU 109 HB3 -0.03 -0.13 0.24 -0.04 1.99 2.02 1wvyA1 GLU 109 HG2 -0.03 0.04 0.05 -0.04 2.34 2.35 1wvyA1 GLU 109 HG3 -0.04 0.00 0.10 -0.04 2.34 2.36 1wvyA1 SER 110 H -0.04 0.01 0.13 -0.55 8.46 8.02 1wvyA1 SER 110 HA -0.04 0.13 0.38 -0.75 4.49 4.20 1wvyA1 SER 110 HB2 -0.03 0.03 0.06 -0.04 3.95 3.97 1wvyA1 SER 110 HB3 -0.03 -0.01 0.14 -0.04 3.93 3.99 1wvyA1 LEU 111 H -0.04 0.22 0.10 -0.55 8.37 8.10 1wvyA1 LEU 111 HA -0.02 0.11 0.89 -0.75 4.35 4.58 1wvyA1 LEU 111 HB2 -0.07 0.17 -0.03 -0.04 1.64 1.67 1wvyA1 LEU 111 HB3 -0.04 0.02 0.15 -0.04 1.64 1.72 1wvyA1 LEU 111 HG -0.05 0.02 -0.04 -0.04 1.64 1.52 1wvyA1 LEU 111 HD13 0.07 -0.00 -0.33 -0.04 0.93 0.62 1wvyA1 LEU 111 HD23 0.02 0.01 -0.00 -0.04 0.89 0.87 1wvyA1 THR 112 H -0.00 0.18 0.06 -0.55 8.28 7.96 1wvyA1 THR 112 HA -0.00 0.09 0.39 -0.75 4.39 4.12 1wvyA1 THR 112 HB -0.00 -0.07 0.17 -0.04 4.32 4.38 1wvyA1 THR 112 HG23 -0.01 -0.23 0.06 -0.04 1.22 1.01 1wvyA1 GLU 113 H 0.02 0.18 0.26 -0.55 8.60 8.52 1wvyA1 GLU 113 HA 0.09 0.21 0.48 -0.75 4.29 4.31 1wvyA1 GLU 113 HB2 0.08 0.14 0.26 -0.04 2.09 2.52 1wvyA1 GLU 113 HB3 0.10 -0.05 0.14 -0.04 1.99 2.14 1wvyA1 GLU 113 HG2 0.42 0.00 0.03 -0.04 2.34 2.75 1wvyA1 GLU 113 HG3 0.27 0.09 0.17 -0.04 2.34 2.82 1wvyA1 GLU 114 H -0.00 -0.00 -0.35 -0.55 8.60 7.70 1wvyA1 GLU 114 HA -0.15 0.18 0.66 -0.75 4.29 4.23 1wvyA1 GLU 114 HB2 -0.05 -0.01 0.02 -0.04 2.09 2.01 1wvyA1 GLU 114 HB3 -0.10 0.08 0.03 -0.04 1.99 1.97 1wvyA1 GLU 114 HG2 -0.08 0.08 -0.02 -0.04 2.34 2.28 1wvyA1 GLU 114 HG3 -0.02 -0.13 0.02 -0.04 2.34 2.17 1wvyA1 GLU 115 H -0.01 0.06 -0.17 -0.55 8.60 7.93 1wvyA1 GLU 115 HA -0.03 0.09 0.41 -0.75 4.29 4.01 1wvyA1 GLU 115 HB2 0.04 0.11 0.03 -0.04 2.09 2.23 1wvyA1 GLU 115 HB3 0.08 0.07 0.08 -0.04 1.99 2.18 1wvyA1 GLU 115 HG2 -0.01 0.04 0.05 -0.04 2.34 2.39 1wvyA1 GLU 115 HG3 -0.00 -0.15 0.11 -0.04 2.34 2.25 1wvyA1 ALA 116 H 0.04 0.26 -0.57 -0.55 8.40 7.59 1wvyA1 ALA 116 HA 0.30 0.13 0.60 -0.75 4.34 4.62 1wvyA1 ALA 116 HB3 0.08 0.06 -0.02 -0.04 1.41 1.49 1wvyA1 THR 117 H -0.09 0.28 -0.12 -0.55 8.28 7.80 1wvyA1 THR 117 HA -0.24 -0.01 0.39 -0.75 4.39 3.78 1wvyA1 THR 117 HB -0.36 0.11 0.17 -0.04 4.32 4.19 1wvyA1 THR 117 HG23 -0.70 0.02 0.02 -0.04 1.22 0.51 1wvyA1 GLU 118 H -0.11 0.26 -0.62 -0.55 8.60 7.58 1wvyA1 GLU 118 HA -0.17 0.07 0.41 -0.75 4.29 3.84 1wvyA1 GLU 118 HB2 -0.19 0.07 0.07 -0.04 2.09 2.00 1wvyA1 GLU 118 HB3 -0.42 0.10 -0.03 -0.04 1.99 1.60 1wvyA1 GLU 118 HG2 -0.23 -0.02 0.02 -0.04 2.34 2.07 1wvyA1 GLU 118 HG3 -0.16 -0.01 0.03 -0.04 2.34 2.16 1wvyA1 PHE 119 H 0.06 0.33 -0.27 -0.55 8.34 7.91 1wvyA1 PHE 119 HA 0.01 0.10 0.56 -0.75 4.62 4.53 1wvyA1 PHE 119 HB2 0.03 0.18 0.19 -0.04 3.15 3.51 1wvyA1 PHE 119 HB3 0.06 -0.08 -0.01 -0.04 3.06 2.98 1wvyA1 PHE 119 HD2 0.02 -0.00 0.10 -0.04 7.28 7.36 1wvyA1 PHE 119 HE2 0.03 0.03 -0.01 -0.04 7.38 7.39 1wvyA1 PHE 119 HZ 0.32 0.02 0.01 -0.04 7.32 7.63 1wvyA1 LEU 120 H 0.13 0.58 0.01 -0.55 8.37 8.54 1wvyA1 LEU 120 HA 0.14 -0.03 0.35 -0.75 4.35 4.05 1wvyA1 LEU 120 HB2 0.14 0.06 0.04 -0.04 1.64 1.84 1wvyA1 LEU 120 HB3 -0.02 0.11 0.02 -0.04 1.64 1.71 1wvyA1 LEU 120 HG 0.30 0.00 -0.03 -0.04 1.64 1.87 1wvyA1 LEU 120 HD13 0.19 -0.00 -0.12 -0.04 0.93 0.96 1wvyA1 LEU 120 HD23 0.19 -0.03 0.02 -0.04 0.89 1.04 1wvyA1 LYS 121 H -0.04 0.43 -0.55 -0.55 8.42 7.69 1wvyA1 LYS 121 HA -0.04 0.01 0.37 -0.75 4.32 3.90 1wvyA1 LYS 121 HB2 -0.13 0.29 0.19 -0.04 1.87 2.17 1wvyA1 LYS 121 HB3 -0.07 0.09 0.06 -0.04 1.79 1.83 1wvyA1 LYS 121 HG2 -0.07 -0.03 -0.02 -0.04 1.46 1.30 1wvyA1 LYS 121 HG3 -0.05 -0.08 0.03 -0.04 1.46 1.32 1wvyA1 LYS 121 HD2 -0.10 0.02 0.01 -0.04 1.69 1.58 1wvyA1 LYS 121 HD3 -0.16 -0.02 0.03 -0.04 1.68 1.49 1wvyA1 LYS 121 HE2 -0.19 0.05 -0.07 -0.04 2.99 2.74 1wvyA1 LYS 121 HE3 -0.13 -0.06 -0.00 -0.04 2.99 2.76 1wvyA1 GLN 122 H 0.01 0.37 -0.25 -0.55 8.47 8.05 1wvyA1 GLN 122 HA 0.04 0.00 0.39 -0.75 4.36 4.03 1wvyA1 GLN 122 HB2 0.09 0.19 0.22 -0.04 2.15 2.61 1wvyA1 GLN 122 HB3 0.06 -0.09 0.06 -0.04 2.02 2.01 1wvyA1 GLN 122 HG2 -0.01 -0.05 0.09 -0.04 2.40 2.39 1wvyA1 GLN 122 HG3 -0.05 0.26 0.21 -0.04 2.39 2.77 1wvyA1 GLN 122 HE21 0.00 0.53 0.24 -0.04 6.97 7.70 1wvyA1 GLN 122 HE22 -0.16 -0.00 0.01 -0.04 7.69 7.50 1wvyA1 ILE 123 H 0.08 0.45 -0.15 -0.55 8.25 8.08 1wvyA1 ILE 123 HA 0.03 -0.01 0.33 -0.75 4.18 3.78 1wvyA1 ILE 123 HB 0.08 0.14 0.13 -0.04 1.89 2.20 1wvyA1 ILE 123 HG12 0.04 -0.05 -0.04 -0.04 1.49 1.40 1wvyA1 ILE 123 HG13 0.10 0.09 0.01 -0.04 1.21 1.37 1wvyA1 ILE 123 HG23 0.02 -0.02 -0.15 -0.04 0.93 0.73 1wvyA1 ILE 123 HD13 0.12 -0.02 -0.09 -0.04 0.88 0.85 1wvyA1 LEU 124 H 0.06 0.70 -0.11 -0.55 8.37 8.46 1wvyA1 LEU 124 HA 0.04 -0.10 0.28 -0.75 4.35 3.81 1wvyA1 LEU 124 HB2 0.03 0.19 0.12 -0.04 1.64 1.95 1wvyA1 LEU 124 HB3 0.04 -0.06 -0.00 -0.04 1.64 1.58 1wvyA1 LEU 124 HG 0.10 0.29 0.07 -0.04 1.64 2.07 1wvyA1 LEU 124 HD13 0.10 -0.01 -0.13 -0.04 0.93 0.84 1wvyA1 LEU 124 HD23 0.17 -0.04 -0.05 -0.04 0.89 0.93 1wvyA1 ASN 125 H 0.05 0.54 -0.37 -0.55 8.53 8.20 1wvyA1 ASN 125 HA 0.17 -0.01 0.45 -0.75 4.76 4.61 1wvyA1 ASN 125 HB2 0.09 0.20 0.24 -0.04 2.88 3.37 1wvyA1 ASN 125 HB3 0.16 -0.09 0.03 -0.04 2.79 2.85 1wvyA1 ASN 125 HD21 0.04 -0.03 -0.06 -0.04 7.03 6.93 1wvyA1 ASN 125 HD22 0.07 -0.04 -0.02 -0.04 7.74 7.71 1wvyA1 GLY 126 H -0.01 0.56 0.10 -0.55 8.43 8.53 1wvyA1 GLY 126 HA2 -0.38 -0.07 0.34 -0.51 4.01 3.40 1wvyA1 GLY 126 HA3 -0.06 0.11 0.31 -0.51 4.01 3.86 1wvyA1 VAL 127 H -0.01 0.62 -0.22 -0.55 8.24 8.08 1wvyA1 VAL 127 HA -0.02 -0.03 0.40 -0.75 4.13 3.72 1wvyA1 VAL 127 HB -0.10 0.14 0.05 -0.04 2.12 2.17 1wvyA1 VAL 127 HG13 -0.45 -0.04 -0.05 -0.04 0.97 0.39 1wvyA1 VAL 127 HG23 -0.05 0.05 -0.07 -0.04 0.95 0.85 1wvyA1 TYR 128 H 0.09 0.75 -0.09 -0.55 8.29 8.49 1wvyA1 TYR 128 HA -0.07 -0.14 0.37 -0.75 4.56 3.97 1wvyA1 TYR 128 HB2 -0.00 0.07 0.13 -0.04 3.06 3.22 1wvyA1 TYR 128 HB3 0.02 0.16 0.28 -0.04 2.98 3.40 1wvyA1 TYR 128 HD2 0.05 -0.05 -0.01 -0.04 7.15 7.10 1wvyA1 TYR 128 HE2 0.06 -0.03 -0.04 -0.04 6.85 6.80 1wvyA1 TYR 129 H 0.07 0.79 -0.04 -0.55 8.29 8.56 1wvyA1 TYR 129 HA -0.21 -0.01 0.40 -0.75 4.56 3.99 1wvyA1 TYR 129 HB2 -0.24 -0.03 0.08 -0.04 3.06 2.83 1wvyA1 TYR 129 HB3 -0.29 0.12 0.19 -0.04 2.98 2.96 1wvyA1 TYR 129 HD2 0.03 0.00 -0.03 -0.04 7.15 7.11 1wvyA1 TYR 129 HE2 0.02 0.00 -0.03 -0.04 6.85 6.80 1wvyA1 LEU 130 H 0.11 0.62 -0.00 -0.55 8.37 8.55 1wvyA1 LEU 130 HA -0.14 -0.02 0.32 -0.75 4.35 3.76 1wvyA1 LEU 130 HB2 0.16 0.06 0.22 -0.04 1.64 2.03 1wvyA1 LEU 130 HB3 0.19 0.03 -0.01 -0.04 1.64 1.81 1wvyA1 LEU 130 HG 0.29 0.10 0.07 -0.04 1.64 2.06 1wvyA1 LEU 130 HD13 0.39 -0.04 -0.09 -0.04 0.93 1.15 1wvyA1 LEU 130 HD23 0.23 -0.01 -0.06 -0.04 0.89 1.01 1wvyA1 HIS 131 H 0.13 0.86 -0.04 -0.55 8.41 8.81 1wvyA1 HIS 131 HA -0.03 -0.01 0.42 -0.75 4.63 4.26 1wvyA1 HIS 131 HB2 0.07 0.12 0.15 -0.04 3.26 3.56 1wvyA1 HIS 131 HB3 0.04 -0.11 0.03 -0.04 3.20 3.12 1wvyA1 HIS 131 HD2 0.01 0.17 0.08 -0.04 6.97 7.18 1wvyA1 HIS 131 HE1 0.03 0.05 0.05 -0.04 7.75 7.84 1wvyA1 SER 132 H -0.11 0.71 -0.10 -0.55 8.46 8.41 1wvyA1 SER 132 HA -0.06 -0.06 0.46 -0.75 4.49 4.08 1wvyA1 SER 132 HB2 -0.30 0.20 0.22 -0.04 3.95 4.03 1wvyA1 SER 132 HB3 -0.18 -0.09 0.08 -0.04 3.93 3.70 1wvyA1 LEU 133 H -0.24 0.44 -0.20 -0.55 8.37 7.83 1wvyA1 LEU 133 HA -0.11 0.06 0.55 -0.75 4.35 4.10 1wvyA1 LEU 133 HB2 -0.25 0.07 0.07 -0.04 1.64 1.50 1wvyA1 LEU 133 HB3 -0.12 -0.04 0.12 -0.04 1.64 1.55 1wvyA1 LEU 133 HG -0.27 -0.01 -0.05 -0.04 1.64 1.27 1wvyA1 LEU 133 HD13 -0.09 0.00 -0.02 -0.04 0.93 0.77 1wvyA1 LEU 133 HD23 -0.56 -0.01 -0.09 -0.04 0.89 0.18 1wvyA1 GLN 134 H -0.05 0.50 -0.93 -0.55 8.47 7.44 1wvyA1 GLN 134 HA -0.05 0.03 0.35 -0.75 4.36 3.94 1wvyA1 GLN 134 HB2 -0.02 0.16 -0.18 -0.04 2.15 2.07 1wvyA1 GLN 134 HB3 -0.01 -0.09 0.31 -0.04 2.02 2.19 1wvyA1 GLN 134 HG2 -0.01 0.14 -0.03 -0.04 2.40 2.45 1wvyA1 GLN 134 HG3 0.00 -0.04 0.02 -0.04 2.39 2.33 1wvyA1 GLN 134 HE21 0.00 -0.15 0.05 -0.04 6.97 6.83 1wvyA1 GLN 134 HE22 0.00 0.13 0.09 -0.04 7.69 7.86 1wvyA1 ILE 135 H -0.03 0.60 -0.13 -0.55 8.25 8.15 1wvyA1 ILE 135 HA -0.01 0.22 0.96 -0.75 4.18 4.59 1wvyA1 ILE 135 HB 0.03 -0.00 -0.00 -0.04 1.89 1.88 1wvyA1 ILE 135 HG12 -0.00 -0.03 -0.20 -0.04 1.49 1.22 1wvyA1 ILE 135 HG13 -0.04 0.19 -0.38 -0.04 1.21 0.94 1wvyA1 ILE 135 HG23 0.10 -0.04 -0.37 -0.04 0.93 0.57 1wvyA1 ILE 135 HD13 -0.03 -0.02 -0.09 -0.04 0.88 0.70 1wvyA1 ALA 136 H -0.11 0.80 0.27 -0.55 8.40 8.82 1wvyA1 ALA 136 HA -0.26 0.01 0.70 -0.75 4.34 4.03 1wvyA1 ALA 136 HB3 -0.88 -0.01 0.02 -0.04 1.41 0.50 1wvyA1 HIS 137 H 0.08 0.12 0.12 -0.55 8.41 8.19 1wvyA1 HIS 137 HA 0.06 0.17 0.38 -0.75 4.63 4.48 1wvyA1 HIS 137 HB2 0.03 0.13 0.05 -0.04 3.26 3.43 1wvyA1 HIS 137 HB3 -0.00 -0.15 0.06 -0.04 3.20 3.07 1wvyA1 HIS 137 HD2 -0.50 0.07 -0.04 -0.04 6.97 6.45 1wvyA1 HIS 137 HE1 -0.22 0.02 -0.20 -0.04 7.75 7.31 1wvyA1 PHE 138 H 0.04 0.02 -0.06 -0.55 8.34 7.79 1wvyA1 PHE 138 HA 0.08 -0.04 0.23 -0.75 4.62 4.14 1wvyA1 PHE 138 HB2 0.02 0.36 -0.63 -0.04 3.15 2.86 1wvyA1 PHE 138 HB3 0.01 0.03 0.06 -0.04 3.06 3.11 1wvyA1 PHE 138 HD2 0.06 0.07 -0.03 -0.04 7.28 7.33 1wvyA1 PHE 138 HE2 -0.05 -0.08 -0.02 -0.04 7.38 7.19 1wvyA1 PHE 138 HZ -0.04 -0.05 -0.14 -0.04 7.32 7.04 1wvyA1 ASP 139 H 0.51 0.02 -0.72 -0.55 8.40 7.65 1wvyA1 ASP 139 HA 0.14 0.14 0.50 -0.75 4.63 4.65 1wvyA1 ASP 139 HB2 0.04 0.07 -0.32 -0.04 2.71 2.46 1wvyA1 ASP 139 HB3 0.11 0.02 -0.09 -0.04 2.70 2.70 1wvyA1 LEU 140 H 0.16 0.06 -0.11 -0.55 8.37 7.93 1wvyA1 LEU 140 HA -0.23 0.08 0.45 -0.75 4.35 3.89 1wvyA1 LEU 140 HB2 0.04 0.02 0.10 -0.04 1.64 1.76 1wvyA1 LEU 140 HB3 -0.09 0.08 -0.09 -0.04 1.64 1.49 1wvyA1 LEU 140 HG -0.00 -0.22 0.00 -0.04 1.64 1.37 1wvyA1 LEU 140 HD13 0.02 0.03 0.02 -0.04 0.93 0.95 1wvyA1 LEU 140 HD23 -0.50 0.04 -0.07 -0.04 0.89 0.32 1wvyA1 LYS 141 H -0.24 0.26 0.19 -0.55 8.42 8.07 1wvyA1 LYS 141 HA -0.67 0.20 0.45 -0.75 4.32 3.55 1wvyA1 LYS 141 HB2 -1.19 -0.01 0.01 -0.04 1.87 0.64 1wvyA1 LYS 141 HB3 -0.43 0.16 -0.30 -0.04 1.79 1.18 1wvyA1 LYS 141 HG2 -0.14 0.23 -0.13 -0.04 1.46 1.38 1wvyA1 LYS 141 HG3 -0.24 -0.23 -0.18 -0.04 1.46 0.77 1wvyA1 LYS 141 HD2 -0.04 -0.01 -0.07 -0.04 1.69 1.53 1wvyA1 LYS 141 HD3 0.02 -0.03 -0.11 -0.04 1.68 1.53 1wvyA1 LYS 141 HE2 -0.01 0.05 -0.05 -0.04 2.99 2.94 1wvyA1 LYS 141 HE3 -0.04 -0.02 -0.08 -0.04 2.99 2.81 1wvyA1 PRO 142 HA -0.49 0.09 0.41 -0.51 4.44 3.93 1wvyA1 PRO 142 HB2 -0.36 -0.04 0.10 -0.04 2.28 1.94 1wvyA1 PRO 142 HB3 -0.80 0.05 0.07 -0.04 2.02 1.30 1wvyA1 PRO 142 HG2 -0.35 0.10 0.04 -0.04 2.03 1.78 1wvyA1 PRO 142 HG3 -0.86 0.09 0.09 -0.04 2.03 1.31 1wvyA1 PRO 142 HD2 -1.54 0.10 0.13 -0.04 3.68 2.33 1wvyA1 PRO 142 HD3 -0.81 0.21 0.14 -0.04 3.65 3.15 1wvyA1 GLU 143 H -0.24 0.11 -0.20 -0.55 8.60 7.72 1wvyA1 GLU 143 HA -0.08 0.05 0.33 -0.75 4.29 3.84 1wvyA1 GLU 143 HB2 -0.05 -0.01 0.07 -0.04 2.09 2.06 1wvyA1 GLU 143 HB3 -0.08 -0.00 -0.04 -0.04 1.99 1.83 1wvyA1 GLU 143 HG2 -0.02 0.02 -0.03 -0.04 2.34 2.26 1wvyA1 GLU 143 HG3 -0.01 0.02 0.05 -0.04 2.34 2.35 1wvyA1 ASN 144 H -0.18 0.78 -0.25 -0.55 8.53 8.34 1wvyA1 ASN 144 HA -0.06 0.14 0.87 -0.75 4.76 4.96 1wvyA1 ASN 144 HB2 -0.15 0.07 0.20 -0.04 2.88 2.96 1wvyA1 ASN 144 HB3 -0.12 -0.13 0.25 -0.04 2.79 2.75 1wvyA1 ASN 144 HD21 0.00 -0.10 -0.02 -0.04 7.03 6.87 1wvyA1 ASN 144 HD22 -0.02 0.42 0.12 -0.04 7.74 8.21 1wvyA1 ILE 145 H -0.12 0.72 -0.16 -0.55 8.25 8.14 1wvyA1 ILE 145 HA -0.05 0.33 1.09 -0.75 4.18 4.79 1wvyA1 ILE 145 HB -0.11 -0.01 0.22 -0.04 1.89 1.95 1wvyA1 ILE 145 HG12 -0.10 0.08 -0.15 -0.04 1.49 1.28 1wvyA1 ILE 145 HG13 -0.16 -0.07 -0.37 -0.04 1.21 0.56 1wvyA1 ILE 145 HG23 0.03 -0.02 -0.08 -0.04 0.93 0.81 1wvyA1 ILE 145 HD13 -0.09 -0.02 -0.15 -0.04 0.88 0.58 1wvyA1 MET 146 H -0.00 0.48 0.19 -0.55 8.47 8.59 1wvyA1 MET 146 HA 0.00 0.06 1.06 -0.75 4.52 4.89 1wvyA1 MET 146 HB2 0.01 -0.03 -0.03 -0.04 2.15 2.06 1wvyA1 MET 146 HB3 0.00 -0.01 0.09 -0.04 2.03 2.06 1wvyA1 MET 146 HG2 0.00 -0.05 -0.43 -0.04 2.63 2.12 1wvyA1 MET 146 HG3 -0.01 -0.03 -0.31 -0.04 2.56 2.17 1wvyA1 MET 146 HE3 0.02 -0.04 -0.19 -0.04 2.10 1.85 1wvyA1 LEU 147 H -0.02 0.41 0.04 -0.55 8.37 8.25 1wvyA1 LEU 147 HA -0.02 0.39 1.03 -0.75 4.35 5.00 1wvyA1 LEU 147 HB2 -0.11 -0.07 -0.18 -0.04 1.64 1.23 1wvyA1 LEU 147 HB3 -0.14 0.04 -0.20 -0.04 1.64 1.29 1wvyA1 LEU 147 HG -0.07 -0.11 -0.50 -0.04 1.64 0.92 1wvyA1 LEU 147 HD13 -0.50 0.04 -0.15 -0.04 0.93 0.28 1wvyA1 LEU 147 HD23 -0.02 0.03 -0.30 -0.04 0.89 0.56 1wvyA1 LEU 148 H -0.01 0.66 0.15 -0.55 8.37 8.62 1wvyA1 LEU 148 HA -0.01 -0.01 0.39 -0.75 4.35 3.98 1wvyA1 LEU 148 HB2 -0.00 0.12 0.08 -0.04 1.64 1.80 1wvyA1 LEU 148 HB3 -0.02 -0.04 0.13 -0.04 1.64 1.66 1wvyA1 LEU 148 HG -0.00 0.02 -0.01 -0.04 1.64 1.61 1wvyA1 LEU 148 HD13 -0.01 0.02 -0.01 -0.04 0.93 0.89 1wvyA1 LEU 148 HD23 -0.02 -0.02 -0.04 -0.04 0.89 0.77 1wvyA1 ASP 149 H -0.05 0.28 -0.06 -0.55 8.40 8.03 1wvyA1 ASP 149 HA -0.03 0.10 0.60 -0.75 4.63 4.54 1wvyA1 ASP 149 HB2 -0.03 0.07 -0.24 -0.04 2.71 2.47 1wvyA1 ASP 149 HB3 -0.03 0.00 -0.07 -0.04 2.70 2.55 1wvyA1 ARG 150 H -0.04 0.20 0.03 -0.55 8.46 8.10 1wvyA1 ARG 150 HA -0.25 0.22 0.84 -0.75 4.34 4.39 1wvyA1 ARG 150 HB2 -0.02 0.06 0.14 -0.04 1.90 2.04 1wvyA1 ARG 150 HB3 -0.15 0.06 0.05 -0.04 1.80 1.71 1wvyA1 ARG 150 HG2 0.01 -0.11 0.03 -0.04 1.67 1.55 1wvyA1 ARG 150 HG3 0.07 0.02 -0.15 -0.04 1.67 1.57 1wvyA1 ARG 150 HD2 0.03 0.05 0.02 -0.04 3.22 3.28 1wvyA1 ARG 150 HD3 0.07 -0.03 -0.03 -0.04 3.22 3.20 1wvyA1 ASN 151 H -0.01 0.02 -0.24 -0.55 8.53 7.76 1wvyA1 ASN 151 HA 0.05 0.26 0.84 -0.75 4.76 5.16 1wvyA1 ASN 151 HB2 0.01 -0.02 0.17 -0.04 2.88 3.01 1wvyA1 ASN 151 HB3 0.02 0.04 0.11 -0.04 2.79 2.92 1wvyA1 ASN 151 HD21 0.01 0.04 -0.02 -0.04 7.03 7.02 1wvyA1 ASN 151 HD22 0.01 0.01 0.02 -0.04 7.74 7.73 1wvyA1 VAL 152 H 0.02 0.42 -0.36 -0.55 8.24 7.78 1wvyA1 VAL 152 HA 0.01 0.17 0.58 -0.75 4.13 4.13 1wvyA1 VAL 152 HB -0.01 -0.01 -0.07 -0.04 2.12 1.99 1wvyA1 VAL 152 HG13 -0.01 -0.02 -0.28 -0.04 0.97 0.61 1wvyA1 VAL 152 HG23 -0.03 -0.02 -0.38 -0.04 0.95 0.48 1wvyA1 PRO 153 HA 0.02 0.08 0.42 -0.51 4.44 4.44 1wvyA1 PRO 153 HB2 -0.01 -0.04 0.11 -0.04 2.28 2.30 1wvyA1 PRO 153 HB3 -0.01 0.03 0.07 -0.04 2.02 2.07 1wvyA1 PRO 153 HG2 -0.01 0.04 0.07 -0.04 2.03 2.09 1wvyA1 PRO 153 HG3 0.00 0.05 0.06 -0.04 2.03 2.09 1wvyA1 PRO 153 HD2 -0.01 0.09 0.13 -0.04 3.68 3.85 1wvyA1 PRO 153 HD3 0.00 0.14 0.16 -0.04 3.65 3.92 1wvyA1 LYS 154 H -0.02 0.09 -0.16 -0.55 8.42 7.78 1wvyA1 LYS 154 HA -0.05 0.29 0.92 -0.75 4.32 4.73 1wvyA1 LYS 154 HB2 -0.05 -0.06 0.12 -0.04 1.87 1.84 1wvyA1 LYS 154 HB3 -0.10 0.05 0.01 -0.04 1.79 1.71 1wvyA1 LYS 154 HG2 -0.07 0.13 -0.17 -0.04 1.46 1.32 1wvyA1 LYS 154 HG3 -0.04 -0.10 -0.21 -0.04 1.46 1.06 1wvyA1 LYS 154 HD2 -0.10 0.03 -0.03 -0.04 1.69 1.55 1wvyA1 LYS 154 HD3 -0.06 -0.02 -0.04 -0.04 1.68 1.52 1wvyA1 LYS 154 HE2 -0.04 -0.03 -0.02 -0.04 2.99 2.86 1wvyA1 LYS 154 HE3 -0.06 0.00 -0.01 -0.04 2.99 2.89 1wvyA1 PRO 155 HA -0.04 -0.06 0.43 -0.51 4.44 4.26 1wvyA1 PRO 155 HB2 -0.17 -0.03 -0.04 -0.04 2.28 1.99 1wvyA1 PRO 155 HB3 -0.16 0.09 0.14 -0.04 2.02 2.05 1wvyA1 PRO 155 HG2 0.21 -0.03 0.06 -0.04 2.03 2.23 1wvyA1 PRO 155 HG3 -0.17 0.08 0.05 -0.04 2.03 1.94 1wvyA1 PRO 155 HD2 0.04 0.14 0.14 -0.04 3.68 3.96 1wvyA1 PRO 155 HD3 0.03 0.36 -0.22 -0.04 3.65 3.78 1wvyA1 ARG 156 H -0.02 0.03 0.22 -0.55 8.46 8.14 1wvyA1 ARG 156 HA 0.01 0.14 0.70 -0.75 4.34 4.43 1wvyA1 ARG 156 HB2 -0.01 -0.12 0.18 -0.04 1.90 1.91 1wvyA1 ARG 156 HB3 0.01 0.17 -0.02 -0.04 1.80 1.92 1wvyA1 ARG 156 HG2 -0.00 0.01 0.03 -0.04 1.67 1.67 1wvyA1 ARG 156 HG3 -0.02 0.09 0.01 -0.04 1.67 1.71 1wvyA1 ARG 156 HD2 -0.02 -0.01 0.01 -0.04 3.22 3.16 1wvyA1 ARG 156 HD3 -0.02 -0.04 0.03 -0.04 3.22 3.15 1wvyA1 ILE 157 H 0.06 0.12 0.19 -0.55 8.25 8.08 1wvyA1 ILE 157 HA 0.04 0.32 0.91 -0.75 4.18 4.70 1wvyA1 ILE 157 HB 0.07 0.00 0.02 -0.04 1.89 1.94 1wvyA1 ILE 157 HG12 0.10 -0.02 -0.05 -0.04 1.49 1.48 1wvyA1 ILE 157 HG13 0.08 -0.05 0.07 -0.04 1.21 1.27 1wvyA1 ILE 157 HG23 0.20 0.01 -0.05 -0.04 0.93 1.06 1wvyA1 ILE 157 HD13 0.05 0.01 -0.49 -0.04 0.88 0.40 1wvyA1 LYS 158 H 0.03 0.54 0.18 -0.55 8.42 8.62 1wvyA1 LYS 158 HA 0.06 0.25 0.64 -0.75 4.32 4.52 1wvyA1 LYS 158 HB2 0.03 -0.12 -0.21 -0.04 1.87 1.53 1wvyA1 LYS 158 HB3 0.07 0.01 -0.35 -0.04 1.79 1.47 1wvyA1 LYS 158 HG2 0.04 0.10 -0.66 -0.04 1.46 0.89 1wvyA1 LYS 158 HG3 0.03 -0.11 -0.29 -0.04 1.46 1.05 1wvyA1 LYS 158 HD2 0.06 -0.09 -0.40 -0.04 1.69 1.22 1wvyA1 LYS 158 HD3 0.06 0.06 -0.35 -0.04 1.68 1.41 1wvyA1 LYS 158 HE2 0.02 0.16 -0.02 -0.04 2.99 3.12 1wvyA1 LYS 158 HE3 0.02 -0.14 -0.12 -0.04 2.99 2.71 1wvyA1 ILE 159 H 0.08 0.53 0.14 -0.55 8.25 8.46 1wvyA1 ILE 159 HA -0.08 0.26 0.84 -0.75 4.18 4.45 1wvyA1 ILE 159 HB 0.11 0.01 0.28 -0.04 1.89 2.25 1wvyA1 ILE 159 HG12 -0.12 -0.05 -0.02 -0.04 1.49 1.26 1wvyA1 ILE 159 HG13 0.00 0.10 0.04 -0.04 1.21 1.31 1wvyA1 ILE 159 HG23 -0.46 -0.01 -0.03 -0.04 0.93 0.39 1wvyA1 ILE 159 HD13 -0.04 -0.01 -0.03 -0.04 0.88 0.75 1wvyA1 ILE 160 H -0.02 0.53 0.26 -0.55 8.25 8.48 1wvyA1 ILE 160 HA 0.15 0.15 0.73 -0.75 4.18 4.45 1wvyA1 ILE 160 HB 0.06 -0.01 0.00 -0.04 1.89 1.90 1wvyA1 ILE 160 HG12 -0.01 0.17 0.10 -0.04 1.49 1.71 1wvyA1 ILE 160 HG13 0.01 -0.05 -0.08 -0.04 1.21 1.05 1wvyA1 ILE 160 HG23 0.04 0.03 -0.19 -0.04 0.93 0.78 1wvyA1 ILE 160 HD13 0.01 0.02 -0.06 -0.04 0.88 0.82 1wvyA1 ASP 161 H -0.05 0.13 0.06 -0.55 8.40 7.99 1wvyA1 ASP 161 HA 0.09 0.25 1.01 -0.75 4.63 5.22 1wvyA1 ASP 161 HB2 0.01 0.03 -0.02 -0.04 2.71 2.69 1wvyA1 ASP 161 HB3 -0.01 0.01 0.02 -0.04 2.70 2.69 1wvyA1 PHE 162 H 0.12 0.12 0.11 -0.55 8.34 8.13 1wvyA1 PHE 162 HA -0.22 0.16 0.68 -0.75 4.62 4.49 1wvyA1 PHE 162 HB2 -0.01 0.03 -0.06 -0.04 3.15 3.07 1wvyA1 PHE 162 HB3 -0.06 0.05 0.13 -0.04 3.06 3.14 1wvyA1 PHE 162 HD2 0.01 -0.03 -0.28 -0.04 7.28 6.93 1wvyA1 PHE 162 HE2 0.15 0.04 -0.08 -0.04 7.38 7.46 1wvyA1 PHE 162 HZ 0.15 -0.04 -0.03 -0.04 7.32 7.36 1wvyA1 GLY 163 H -0.01 0.02 0.02 -0.55 8.43 7.91 1wvyA1 GLY 163 HA2 -0.01 0.12 0.34 -0.51 4.01 3.95 1wvyA1 GLY 163 HA3 -0.02 -0.02 0.27 -0.51 4.01 3.73 1wvyA1 LEU 164 H -0.07 0.02 -0.22 -0.55 8.37 7.55 1wvyA1 LEU 164 HA 0.01 0.16 0.60 -0.75 4.35 4.36 1wvyA1 LEU 164 HB2 0.05 0.04 -0.26 -0.04 1.64 1.42 1wvyA1 LEU 164 HB3 0.04 0.06 -0.07 -0.04 1.64 1.63 1wvyA1 LEU 164 HG -0.02 -0.15 -0.15 -0.04 1.64 1.29 1wvyA1 LEU 164 HD13 -0.01 0.00 -0.25 -0.04 0.93 0.63 1wvyA1 LEU 164 HD23 -0.05 0.01 -0.24 -0.04 0.89 0.57 1wvyA1 ALA 165 H -0.06 0.07 -0.63 -0.55 8.40 7.24 1wvyA1 ALA 165 HA 0.07 0.16 0.39 -0.75 4.34 4.21 1wvyA1 ALA 165 HB3 0.11 -0.00 0.01 -0.04 1.41 1.48 1wvyA1 HIS 166 H 0.18 0.62 0.27 -0.55 8.41 8.94 1wvyA1 HIS 166 HA 0.08 0.15 0.92 -0.75 4.63 5.03 1wvyA1 HIS 166 HB2 0.44 -0.03 0.02 -0.04 3.26 3.65 1wvyA1 HIS 166 HB3 0.19 -0.01 -0.15 -0.04 3.20 3.19 1wvyA1 HIS 166 HD2 0.15 -0.01 -0.04 -0.04 6.97 7.03 1wvyA1 HIS 166 HE1 -0.33 -0.09 -0.08 -0.04 7.75 7.21 1wvyA1 LYS 167 H 0.08 0.17 0.11 -0.55 8.42 8.23 1wvyA1 LYS 167 HA 0.03 0.24 0.77 -0.75 4.32 4.61 1wvyA1 LYS 167 HB2 0.02 -0.02 0.03 -0.04 1.87 1.86 1wvyA1 LYS 167 HB3 0.05 -0.07 0.15 -0.04 1.79 1.87 1wvyA1 LYS 167 HG2 0.02 -0.07 -0.06 -0.04 1.46 1.30 1wvyA1 LYS 167 HG3 0.03 0.06 -0.26 -0.04 1.46 1.25 1wvyA1 LYS 167 HD2 -0.00 0.22 -0.11 -0.04 1.69 1.76 1wvyA1 LYS 167 HD3 -0.01 -0.12 -0.08 -0.04 1.68 1.43 1wvyA1 LYS 167 HE2 -0.00 -0.06 -0.02 -0.04 2.99 2.87 1wvyA1 LYS 167 HE3 -0.03 0.25 0.06 -0.04 2.99 3.22 1wvyA1 ILE 168 H 0.02 0.63 0.32 -0.55 8.25 8.67 1wvyA1 ILE 168 HA 0.09 -0.02 0.48 -0.75 4.18 3.98 1wvyA1 ILE 168 HB 0.00 0.09 0.21 -0.04 1.89 2.15 1wvyA1 ILE 168 HG12 0.06 0.02 -0.05 -0.04 1.49 1.48 1wvyA1 ILE 168 HG13 -0.03 0.04 -0.03 -0.04 1.21 1.16 1wvyA1 ILE 168 HG23 0.04 -0.02 -0.18 -0.04 0.93 0.73 1wvyA1 ILE 168 HD13 -0.05 -0.04 -0.07 -0.04 0.88 0.69 1wvyA1 ASP 169 H 0.08 0.18 0.25 -0.55 8.40 8.36 1wvyA1 ASP 169 HA 0.09 0.11 0.83 -0.75 4.63 4.90 1wvyA1 ASP 169 HB2 0.07 -0.00 0.13 -0.04 2.71 2.87 1wvyA1 ASP 169 HB3 0.08 0.04 0.00 -0.04 2.70 2.78 1wvyA1 PHE 170 H 0.21 0.10 0.14 -0.55 8.34 8.25 1wvyA1 PHE 170 HA 0.01 0.02 0.38 -0.75 4.62 4.27 1wvyA1 PHE 170 HB2 0.01 0.02 0.13 -0.04 3.15 3.27 1wvyA1 PHE 170 HB3 0.01 -0.02 0.15 -0.04 3.06 3.16 1wvyA1 PHE 170 HD2 0.01 -0.00 -0.08 -0.04 7.28 7.16 1wvyA1 PHE 170 HE2 0.00 -0.01 -0.02 -0.04 7.38 7.31 1wvyA1 PHE 170 HZ 0.00 -0.01 -0.01 -0.04 7.32 7.26 1wvyA1 GLY 171 H -0.66 0.11 0.16 -0.55 8.43 7.50 1wvyA1 GLY 171 HA2 -0.55 -0.05 0.33 -0.51 4.01 3.22 1wvyA1 GLY 171 HA3 -0.21 0.14 0.98 -0.51 4.01 4.41 1wvyA1 ASN 172 H -0.07 0.12 0.13 -0.55 8.53 8.16 1wvyA1 ASN 172 HA -0.08 0.05 0.58 -0.75 4.76 4.56 1wvyA1 ASN 172 HB2 -0.05 -0.04 0.13 -0.04 2.88 2.88 1wvyA1 ASN 172 HB3 -0.03 0.01 0.03 -0.04 2.79 2.76 1wvyA1 ASN 172 HD21 -0.07 -0.01 0.04 -0.04 7.03 6.96 1wvyA1 ASN 172 HD22 -0.05 -0.03 0.04 -0.04 7.74 7.66 1wvyA1 GLU 173 H -0.05 0.12 0.21 -0.55 8.60 8.33 1wvyA1 GLU 173 HA 0.04 0.21 0.86 -0.75 4.29 4.65 1wvyA1 GLU 173 HB2 0.03 0.05 0.17 -0.04 2.09 2.31 1wvyA1 GLU 173 HB3 0.01 0.08 0.01 -0.04 1.99 2.04 1wvyA1 GLU 173 HG2 -0.02 -0.00 0.02 -0.04 2.34 2.30 1wvyA1 GLU 173 HG3 -0.04 0.00 0.04 -0.04 2.34 2.30 1wvyA1 PHE 174 H 0.14 0.17 0.16 -0.55 8.34 8.26 1wvyA1 PHE 174 HA -0.06 0.14 0.81 -0.75 4.62 4.76 1wvyA1 PHE 174 HB2 -0.12 0.03 -0.01 -0.04 3.15 3.01 1wvyA1 PHE 174 HB3 -0.25 0.07 -0.11 -0.04 3.06 2.72 1wvyA1 PHE 174 HD2 -0.05 -0.18 0.03 -0.04 7.28 7.04 1wvyA1 PHE 174 HE2 0.04 -0.04 0.04 -0.04 7.38 7.38 1wvyA1 PHE 174 HZ 0.01 0.00 0.03 -0.04 7.32 7.32 1wvyA1 LYS 175 H 0.54 -0.07 0.11 -0.55 8.42 8.45 1wvyA1 LYS 175 HA 0.04 0.28 0.88 -0.75 4.32 4.77 1wvyA1 LYS 175 HB2 0.05 -0.10 0.01 -0.04 1.87 1.79 1wvyA1 LYS 175 HB3 0.04 0.14 -0.16 -0.04 1.79 1.78 1wvyA1 LYS 175 HG2 0.00 0.08 -0.36 -0.04 1.46 1.14 1wvyA1 LYS 175 HG3 -0.02 -0.11 -0.48 -0.04 1.46 0.81 1wvyA1 LYS 175 HD2 -0.04 -0.05 -0.07 -0.04 1.69 1.49 1wvyA1 LYS 175 HD3 -0.01 0.15 -0.10 -0.04 1.68 1.67 1wvyA1 LYS 175 HE2 -0.03 -0.01 -0.10 -0.04 2.99 2.81 1wvyA1 LYS 175 HE3 -0.06 -0.02 -0.08 -0.04 2.99 2.79 1wvyA1 ASN 176 H 0.37 -0.08 0.10 -0.55 8.53 8.38 1wvyA1 ASN 176 HA 0.11 0.19 0.45 -0.75 4.76 4.76 1wvyA1 ASN 176 HB2 0.18 0.03 0.16 -0.04 2.88 3.21 1wvyA1 ASN 176 HB3 0.29 -0.20 0.26 -0.04 2.79 3.09 1wvyA1 ASN 176 HD21 0.16 0.01 0.02 -0.04 7.03 7.19 1wvyA1 ASN 176 HD22 0.08 0.01 0.04 -0.04 7.74 7.83 1wvyA1 ILE 177 H -0.07 0.03 0.08 -0.55 8.25 7.75 1wvyA1 ILE 177 HA -0.13 -0.03 0.35 -0.75 4.18 3.62 1wvyA1 ILE 177 HB -0.48 0.09 0.05 -0.04 1.89 1.51 1wvyA1 ILE 177 HG12 -0.82 -0.22 -0.61 -0.04 1.49 -0.20 1wvyA1 ILE 177 HG13 -0.84 0.16 -0.17 -0.04 1.21 0.32 1wvyA1 ILE 177 HG23 -0.92 -0.01 0.02 -0.04 0.93 -0.02 1wvyA1 ILE 177 HD13 -1.38 0.02 -0.13 -0.04 0.88 -0.65 1wvyA1 PHE 178 H 0.27 0.12 0.00 -0.55 8.34 8.17 1wvyA1 PHE 178 HA -0.14 0.17 0.90 -0.75 4.62 4.81 1wvyA1 PHE 178 HB2 -0.11 -0.11 0.03 -0.04 3.15 2.92 1wvyA1 PHE 178 HB3 -0.15 0.26 -0.17 -0.04 3.06 2.97 1wvyA1 PHE 178 HD2 -0.05 -0.10 -0.12 -0.04 7.28 6.97 1wvyA1 PHE 178 HE2 0.02 -0.06 -0.04 -0.04 7.38 7.26 1wvyA1 PHE 178 HZ 0.04 -0.05 -0.03 -0.04 7.32 7.25 1wvyA1 GLY 179 H 0.02 0.13 0.03 -0.55 8.43 8.06 1wvyA1 GLY 179 HA2 -0.23 0.18 0.75 -0.51 4.01 4.20 1wvyA1 GLY 179 HA3 -0.04 -0.04 0.35 -0.51 4.01 3.76 1wvyA1 THR 180 H 0.04 0.10 0.06 -0.55 8.28 7.93 1wvyA1 THR 180 HA -0.02 0.16 0.43 -0.75 4.39 4.21 1wvyA1 THR 180 HB 0.34 -0.01 0.08 -0.04 4.32 4.68 1wvyA1 THR 180 HG23 0.12 -0.06 -0.07 -0.04 1.22 1.18 1wvyA1 PRO 181 HA 0.07 0.13 0.35 -0.51 4.44 4.48 1wvyA1 PRO 181 HB2 0.01 -0.06 0.07 -0.04 2.28 2.26 1wvyA1 PRO 181 HB3 0.04 0.07 0.09 -0.04 2.02 2.18 1wvyA1 PRO 181 HG2 0.03 -0.01 0.11 -0.04 2.03 2.12 1wvyA1 PRO 181 HG3 0.09 0.16 0.11 -0.04 2.03 2.35 1wvyA1 PRO 181 HD2 0.00 0.02 0.21 -0.04 3.68 3.87 1wvyA1 PRO 181 HD3 -0.06 0.25 0.27 -0.04 3.65 4.07 1wvyA1 GLU 182 H -0.07 0.07 -0.23 -0.55 8.60 7.83 1wvyA1 GLU 182 HA -0.13 0.05 0.23 -0.75 4.29 3.69 1wvyA1 GLU 182 HB2 -0.22 -0.03 0.04 -0.04 2.09 1.84 1wvyA1 GLU 182 HB3 -0.73 -0.01 -0.05 -0.04 1.99 1.16 1wvyA1 GLU 182 HG2 -0.91 0.07 -0.10 -0.04 2.34 1.36 1wvyA1 GLU 182 HG3 -0.27 -0.09 0.01 -0.04 2.34 1.96 1wvyA1 PHE 183 H 0.07 0.27 -0.48 -0.55 8.34 7.64 1wvyA1 PHE 183 HA 0.21 0.25 0.98 -0.75 4.62 5.31 1wvyA1 PHE 183 HB2 0.08 -0.03 -0.06 -0.04 3.15 3.10 1wvyA1 PHE 183 HB3 0.11 0.09 0.12 -0.04 3.06 3.34 1wvyA1 PHE 183 HD2 0.04 0.03 -0.07 -0.04 7.28 7.24 1wvyA1 PHE 183 HE2 -0.00 0.02 -0.07 -0.04 7.38 7.28 1wvyA1 PHE 183 HZ -0.03 0.02 -0.04 -0.04 7.32 7.22 1wvyA1 VAL 184 H 0.14 0.19 -0.08 -0.55 8.24 7.93 1wvyA1 VAL 184 HA 0.16 0.02 0.43 -0.75 4.13 3.98 1wvyA1 VAL 184 HB 0.03 -0.03 0.02 -0.04 2.12 2.10 1wvyA1 VAL 184 HG13 0.17 0.08 -0.29 -0.04 0.97 0.90 1wvyA1 VAL 184 HG23 0.03 0.02 -0.13 -0.04 0.95 0.83 1wvyA1 ALA 185 H -0.12 0.03 0.16 -0.55 8.40 7.92 1wvyA1 ALA 185 HA -1.73 0.33 0.71 -0.75 4.34 2.90 1wvyA1 ALA 185 HB3 -0.32 0.01 0.14 -0.04 1.41 1.20 1wvyA1 PRO 186 HA -0.45 0.03 0.32 -0.51 4.44 3.82 1wvyA1 PRO 186 HB2 -0.32 0.05 0.01 -0.04 2.28 1.98 1wvyA1 PRO 186 HB3 -0.46 0.19 0.07 -0.04 2.02 1.78 1wvyA1 PRO 186 HG2 -0.50 0.04 0.15 -0.04 2.03 1.68 1wvyA1 PRO 186 HG3 -0.69 0.09 0.04 -0.04 2.03 1.43 1wvyA1 PRO 186 HD2 -2.05 0.07 0.22 -0.04 3.68 1.87 1wvyA1 PRO 186 HD3 -2.20 0.23 0.12 -0.04 3.65 1.76 1wvyA1 GLU 187 H -0.32 0.13 -0.22 -0.55 8.60 7.64 1wvyA1 GLU 187 HA -0.16 0.08 0.26 -0.75 4.29 3.71 1wvyA1 GLU 187 HB2 -0.11 -0.08 -0.07 -0.04 2.09 1.79 1wvyA1 GLU 187 HB3 -0.08 0.18 -0.10 -0.04 1.99 1.94 1wvyA1 GLU 187 HG2 -0.04 0.03 0.05 -0.04 2.34 2.33 1wvyA1 GLU 187 HG3 -0.11 0.09 0.08 -0.04 2.34 2.36 1wvyA1 ILE 188 H -0.25 0.14 -0.37 -0.55 8.25 7.22 1wvyA1 ILE 188 HA -0.27 0.20 0.47 -0.75 4.18 3.83 1wvyA1 ILE 188 HB -0.20 0.16 0.16 -0.04 1.89 1.97 1wvyA1 ILE 188 HG12 -0.15 0.25 0.06 -0.04 1.49 1.60 1wvyA1 ILE 188 HG13 -0.10 -0.14 0.06 -0.04 1.21 0.99 1wvyA1 ILE 188 HG23 -0.19 0.00 -0.21 -0.04 0.93 0.49 1wvyA1 ILE 188 HD13 0.05 -0.11 0.11 -0.04 0.88 0.89 1wvyA1 VAL 189 H -0.37 0.30 -0.07 -0.55 8.24 7.57 1wvyA1 VAL 189 HA -0.62 -0.02 0.34 -0.75 4.13 3.07 1wvyA1 VAL 189 HB -0.31 0.09 0.08 -0.04 2.12 1.94 1wvyA1 VAL 189 HG13 -0.21 0.00 -0.08 -0.04 0.97 0.64 1wvyA1 VAL 189 HG23 -0.24 0.00 -0.07 -0.04 0.95 0.60 1wvyA1 ASN 190 H -0.33 0.56 -0.26 -0.55 8.53 7.95 1wvyA1 ASN 190 HA -0.17 0.07 0.57 -0.75 4.76 4.48 1wvyA1 ASN 190 HB2 -0.15 0.03 -0.03 -0.04 2.88 2.69 1wvyA1 ASN 190 HB3 -0.08 -0.05 0.11 -0.04 2.79 2.73 1wvyA1 ASN 190 HD21 -0.16 0.00 -0.00 -0.04 7.03 6.83 1wvyA1 ASN 190 HD22 -0.15 -0.03 -0.11 -0.04 7.74 7.41 1wvyA1 TYR 191 H -0.73 0.52 -0.67 -0.55 8.29 6.86 1wvyA1 TYR 191 HA -0.16 0.15 0.37 -0.75 4.56 4.16 1wvyA1 TYR 191 HB2 -0.10 0.03 -0.01 -0.04 3.06 2.94 1wvyA1 TYR 191 HB3 -0.11 -0.13 0.07 -0.04 2.98 2.78 1wvyA1 TYR 191 HD2 -0.16 -0.04 -0.12 -0.04 7.15 6.78 1wvyA1 TYR 191 HE2 -0.27 -0.10 0.02 -0.04 6.85 6.46 1wvyA1 GLU 192 H -0.12 0.68 0.07 -0.55 8.60 8.69 1wvyA1 GLU 192 HA -0.02 0.15 0.87 -0.75 4.29 4.53 1wvyA1 GLU 192 HB2 -0.07 -0.08 0.01 -0.04 2.09 1.90 1wvyA1 GLU 192 HB3 -0.04 -0.06 0.12 -0.04 1.99 1.97 1wvyA1 GLU 192 HG2 -0.05 0.28 -0.39 -0.04 2.34 2.14 1wvyA1 GLU 192 HG3 -0.12 0.02 -0.24 -0.04 2.34 1.96 1wvyA1 PRO 193 HA 0.00 0.07 0.50 -0.51 4.44 4.51 1wvyA1 PRO 193 HB2 -0.00 0.01 0.01 -0.04 2.28 2.26 1wvyA1 PRO 193 HB3 -0.01 0.02 0.12 -0.04 2.02 2.11 1wvyA1 PRO 193 HG2 -0.01 -0.02 0.12 -0.04 2.03 2.07 1wvyA1 PRO 193 HG3 -0.01 0.02 0.09 -0.04 2.03 2.09 1wvyA1 PRO 193 HD2 -0.03 0.08 0.23 -0.04 3.68 3.92 1wvyA1 PRO 193 HD3 -0.02 0.13 0.19 -0.04 3.65 3.90 1wvyA1 LEU 194 H 0.03 0.26 0.29 -0.55 8.37 8.41 1wvyA1 LEU 194 HA 0.06 0.06 0.82 -0.75 4.35 4.54 1wvyA1 LEU 194 HB2 0.06 -0.00 0.03 -0.04 1.64 1.69 1wvyA1 LEU 194 HB3 0.23 -0.11 0.07 -0.04 1.64 1.79 1wvyA1 LEU 194 HG -0.06 0.22 0.06 -0.04 1.64 1.83 1wvyA1 LEU 194 HD13 -0.39 0.03 -0.16 -0.04 0.93 0.38 1wvyA1 LEU 194 HD23 -0.06 -0.03 -0.23 -0.04 0.89 0.54 1wvyA1 GLY 195 H 0.17 0.05 0.15 -0.55 8.43 8.25 1wvyA1 GLY 195 HA2 0.06 0.24 0.55 -0.51 4.01 4.35 1wvyA1 GLY 195 HA3 0.03 0.02 0.38 -0.51 4.01 3.94 1wvyA1 LEU 196 H -0.07 0.26 0.17 -0.55 8.37 8.19 1wvyA1 LEU 196 HA -0.34 0.09 0.62 -0.75 4.35 3.97 1wvyA1 LEU 196 HB2 -0.13 0.04 0.16 -0.04 1.64 1.67 1wvyA1 LEU 196 HB3 -0.26 -0.01 0.06 -0.04 1.64 1.39 1wvyA1 LEU 196 HG -1.33 0.01 0.02 -0.04 1.64 0.31 1wvyA1 LEU 196 HD13 -0.30 0.00 -0.21 -0.04 0.93 0.38 1wvyA1 LEU 196 HD23 -0.12 0.04 0.04 -0.04 0.89 0.80 1wvyA1 GLU 197 H 0.02 0.08 -0.13 -0.55 8.60 8.02 1wvyA1 GLU 197 HA 0.10 0.17 0.37 -0.75 4.29 4.18 1wvyA1 GLU 197 HB2 0.06 -0.06 0.05 -0.04 2.09 2.10 1wvyA1 GLU 197 HB3 0.09 0.14 0.09 -0.04 1.99 2.27 1wvyA1 GLU 197 HG2 0.05 0.18 -0.03 -0.04 2.34 2.49 1wvyA1 GLU 197 HG3 0.06 0.04 0.03 -0.04 2.34 2.42 1wvyA1 ALA 198 H 0.11 0.12 -0.28 -0.55 8.40 7.80 1wvyA1 ALA 198 HA 0.14 0.07 0.43 -0.75 4.34 4.23 1wvyA1 ALA 198 HB3 0.26 0.02 0.11 -0.04 1.41 1.76 1wvyA1 ASP 199 H 0.08 0.20 -0.13 -0.55 8.40 8.01 1wvyA1 ASP 199 HA 0.16 -0.06 0.39 -0.75 4.63 4.37 1wvyA1 ASP 199 HB2 0.27 0.27 0.21 -0.04 2.71 3.42 1wvyA1 ASP 199 HB3 0.21 0.04 0.04 -0.04 2.70 2.94 1wvyA1 MET 200 H 0.18 0.31 -0.28 -0.55 8.47 8.14 1wvyA1 MET 200 HA 0.09 -0.05 0.34 -0.75 4.52 4.15 1wvyA1 MET 200 HB2 0.14 0.20 0.15 -0.04 2.15 2.60 1wvyA1 MET 200 HB3 0.06 0.04 -0.03 -0.04 2.03 2.05 1wvyA1 MET 200 HG2 0.20 0.04 0.01 -0.04 2.63 2.84 1wvyA1 MET 200 HG3 0.12 0.16 -0.02 -0.04 2.56 2.78 1wvyA1 MET 200 HE3 0.04 0.03 -0.35 -0.04 2.10 1.78 1wvyA1 TRP 201 H 0.30 0.48 -0.03 -0.55 7.97 8.17 1wvyA1 TRP 201 HA 0.00 0.17 0.41 -0.75 4.62 4.45 1wvyA1 TRP 201 HB2 0.01 0.05 0.18 -0.04 3.23 3.42 1wvyA1 TRP 201 HB3 0.04 0.06 0.25 -0.04 3.23 3.53 1wvyA1 TRP 201 HD1 0.05 0.12 -0.45 -0.04 7.22 6.90 1wvyA1 TRP 201 HE1 -0.07 0.07 -0.21 -0.04 10.20 9.94 1wvyA1 TRP 201 HE3 -0.03 0.15 0.11 -0.04 7.59 7.78 1wvyA1 TRP 201 HZ2 -1.16 -0.03 -0.03 -0.04 7.44 6.18 1wvyA1 TRP 201 HZ3 -0.02 -0.05 -0.49 -0.04 7.13 6.52 1wvyA1 TRP 201 HH2 -0.16 0.02 -0.05 -0.04 7.19 6.96 1wvyA1 SER 202 H 0.33 0.49 -0.08 -0.55 8.46 8.66 1wvyA1 SER 202 HA 0.30 0.13 0.36 -0.75 4.49 4.53 1wvyA1 SER 202 HB2 0.14 0.14 0.20 -0.04 3.95 4.39 1wvyA1 SER 202 HB3 0.12 0.03 0.02 -0.04 3.93 4.06 1wvyA1 ILE 203 H 0.08 0.52 -0.21 -0.55 8.25 8.09 1wvyA1 ILE 203 HA 0.06 -0.08 0.39 -0.75 4.18 3.80 1wvyA1 ILE 203 HB 0.03 0.22 0.15 -0.04 1.89 2.25 1wvyA1 ILE 203 HG12 0.05 -0.08 -0.04 -0.04 1.49 1.38 1wvyA1 ILE 203 HG13 0.04 0.07 0.00 -0.04 1.21 1.29 1wvyA1 ILE 203 HG23 0.13 -0.02 -0.16 -0.04 0.93 0.85 1wvyA1 ILE 203 HD13 0.02 -0.02 -0.11 -0.04 0.88 0.73 1wvyA1 GLY 204 H -0.10 0.61 -0.18 -0.55 8.43 8.22 1wvyA1 GLY 204 HA2 -0.13 -0.04 0.38 -0.51 4.01 3.71 1wvyA1 GLY 204 HA3 -0.31 0.11 0.30 -0.51 4.01 3.61 1wvyA1 VAL 205 H -0.13 0.51 -0.22 -0.55 8.24 7.85 1wvyA1 VAL 205 HA -0.12 0.00 0.47 -0.75 4.13 3.72 1wvyA1 VAL 205 HB 0.23 0.16 0.17 -0.04 2.12 2.64 1wvyA1 VAL 205 HG13 0.18 -0.02 -0.02 -0.04 0.97 1.07 1wvyA1 VAL 205 HG23 -0.07 0.06 -0.01 -0.04 0.95 0.88 1wvyA1 ILE 206 H 0.10 0.57 -0.09 -0.55 8.25 8.28 1wvyA1 ILE 206 HA 0.17 -0.04 0.39 -0.75 4.18 3.94 1wvyA1 ILE 206 HB 0.13 0.10 0.13 -0.04 1.89 2.21 1wvyA1 ILE 206 HG12 0.05 0.63 0.12 -0.04 1.49 2.24 1wvyA1 ILE 206 HG13 -0.02 -0.11 -0.13 -0.04 1.21 0.91 1wvyA1 ILE 206 HG23 0.08 -0.04 -0.07 -0.04 0.93 0.86 1wvyA1 ILE 206 HD13 -0.19 -0.03 -0.11 -0.04 0.88 0.51 1wvyA1 THR 207 H 0.19 0.71 -0.05 -0.55 8.28 8.58 1wvyA1 THR 207 HA 0.26 -0.03 0.33 -0.75 4.39 4.20 1wvyA1 THR 207 HB 0.30 -0.06 -0.02 -0.04 4.32 4.50 1wvyA1 THR 207 HG23 0.46 0.05 0.00 -0.04 1.22 1.69 1wvyA1 TYR 208 H 0.25 0.52 -0.26 -0.55 8.29 8.25 1wvyA1 TYR 208 HA 0.25 -0.04 0.36 -0.75 4.56 4.39 1wvyA1 TYR 208 HB2 -0.02 0.10 0.15 -0.04 3.06 3.25 1wvyA1 TYR 208 HB3 0.02 0.12 0.22 -0.04 2.98 3.30 1wvyA1 TYR 208 HD2 0.06 0.11 -0.15 -0.04 7.15 7.13 1wvyA1 TYR 208 HE2 -0.25 -0.01 -0.29 -0.04 6.85 6.25 1wvyA1 ILE 209 H 0.36 0.56 -0.05 -0.55 8.25 8.57 1wvyA1 ILE 209 HA 0.25 0.05 0.51 -0.75 4.18 4.23 1wvyA1 ILE 209 HB 0.44 0.07 0.14 -0.04 1.89 2.49 1wvyA1 ILE 209 HG12 0.24 0.08 -0.14 -0.04 1.49 1.63 1wvyA1 ILE 209 HG13 0.27 0.25 0.19 -0.04 1.21 1.88 1wvyA1 ILE 209 HG23 0.36 -0.04 -0.20 -0.04 0.93 1.01 1wvyA1 ILE 209 HD13 0.30 -0.05 -0.05 -0.04 0.88 1.04 1wvyA1 LEU 210 H 0.31 0.80 -0.07 -0.55 8.37 8.87 1wvyA1 LEU 210 HA -0.31 -0.06 0.31 -0.75 4.35 3.53 1wvyA1 LEU 210 HB2 0.28 -0.05 0.01 -0.04 1.64 1.85 1wvyA1 LEU 210 HB3 0.19 0.16 0.21 -0.04 1.64 2.15 1wvyA1 LEU 210 HG 0.05 0.03 -0.27 -0.04 1.64 1.41 1wvyA1 LEU 210 HD13 -0.16 -0.02 -0.02 -0.04 0.93 0.69 1wvyA1 LEU 210 HD23 0.21 -0.02 -0.10 -0.04 0.89 0.94 1wvyA1 LEU 211 H 0.05 0.54 -0.19 -0.55 8.37 8.22 1wvyA1 LEU 211 HA -0.05 0.08 0.63 -0.75 4.35 4.26 1wvyA1 LEU 211 HB2 -0.09 0.05 0.06 -0.04 1.64 1.62 1wvyA1 LEU 211 HB3 -0.09 -0.08 0.04 -0.04 1.64 1.47 1wvyA1 LEU 211 HG 0.12 0.26 0.05 -0.04 1.64 2.02 1wvyA1 LEU 211 HD13 -0.11 -0.04 -0.06 -0.04 0.93 0.68 1wvyA1 LEU 211 HD23 0.23 -0.02 -0.03 -0.04 0.89 1.02 1wvyA1 SER 212 H -0.20 0.47 0.05 -0.55 8.46 8.23 1wvyA1 SER 212 HA -0.33 0.25 0.97 -0.75 4.49 4.63 1wvyA1 SER 212 HB2 -0.52 -0.09 -0.01 -0.04 3.95 3.28 1wvyA1 SER 212 HB3 -1.76 -0.06 -0.06 -0.04 3.93 2.00 1wvyA1 GLY 213 H -0.04 0.58 0.23 -0.55 8.43 8.65 1wvyA1 GLY 213 HA2 0.03 0.02 0.31 -0.51 4.01 3.86 1wvyA1 GLY 213 HA3 0.01 0.13 0.66 -0.51 4.01 4.29 1wvyA1 ALA 214 H -0.03 0.15 -0.02 -0.55 8.40 7.95 1wvyA1 ALA 214 HA -0.04 0.14 0.82 -0.75 4.34 4.51 1wvyA1 ALA 214 HB3 -0.43 0.02 -0.11 -0.04 1.41 0.86 1wvyA1 SER 215 H 0.01 0.15 0.13 -0.55 8.46 8.20 1wvyA1 SER 215 HA 0.04 0.20 0.66 -0.75 4.49 4.63 1wvyA1 SER 215 HB2 -0.01 0.05 0.10 -0.04 3.95 4.04 1wvyA1 SER 215 HB3 -0.05 -0.04 0.15 -0.04 3.93 3.95 1wvyA1 PRO 216 HA -0.58 0.15 0.55 -0.51 4.44 4.05 1wvyA1 PRO 216 HB2 -1.72 0.02 0.04 -0.04 2.28 0.58 1wvyA1 PRO 216 HB3 -2.63 0.05 0.07 -0.04 2.02 -0.53 1wvyA1 PRO 216 HG2 -0.77 0.06 0.02 -0.04 2.03 1.29 1wvyA1 PRO 216 HG3 -0.77 0.07 0.09 -0.04 2.03 1.38 1wvyA1 PRO 216 HD2 -0.20 0.05 0.27 -0.04 3.68 3.75 1wvyA1 PRO 216 HD3 -0.28 0.24 0.25 -0.04 3.65 3.83 1wvyA1 PHE 217 H -0.18 -0.05 -0.16 -0.55 8.34 7.39 1wvyA1 PHE 217 HA -0.04 0.23 0.66 -0.75 4.62 4.72 1wvyA1 PHE 217 HB2 -0.04 0.08 -0.07 -0.04 3.15 3.07 1wvyA1 PHE 217 HB3 0.01 -0.04 0.03 -0.04 3.06 3.01 1wvyA1 PHE 217 HD2 0.03 0.03 -0.16 -0.04 7.28 7.14 1wvyA1 PHE 217 HE2 -0.09 -0.09 -0.10 -0.04 7.38 7.05 1wvyA1 PHE 217 HZ -0.32 0.05 -0.07 -0.04 7.32 6.94 1wvyA1 LEU 218 H -0.05 -0.02 -0.13 -0.55 8.37 7.63 1wvyA1 LEU 218 HA -0.02 -0.05 0.39 -0.75 4.35 3.92 1wvyA1 LEU 218 HB2 -0.07 -0.07 0.11 -0.04 1.64 1.57 1wvyA1 LEU 218 HB3 -0.03 0.05 0.13 -0.04 1.64 1.76 1wvyA1 LEU 218 HG -0.01 0.16 -0.21 -0.04 1.64 1.54 1wvyA1 LEU 218 HD13 -0.05 -0.04 -0.00 -0.04 0.93 0.79 1wvyA1 LEU 218 HD23 -0.01 -0.00 -0.01 -0.04 0.89 0.83 1wvyA1 GLY 219 H 0.01 0.01 0.20 -0.55 8.43 8.10 1wvyA1 GLY 219 HA2 0.02 0.24 0.61 -0.51 4.01 4.36 1wvyA1 GLY 219 HA3 0.02 -0.11 0.25 -0.51 4.01 3.66 1wvyA1 ASP 220 H 0.01 0.16 0.14 -0.55 8.40 8.17 1wvyA1 ASP 220 HA 0.01 0.16 0.45 -0.75 4.63 4.50 1wvyA1 ASP 220 HB2 0.01 -0.04 0.06 -0.04 2.71 2.71 1wvyA1 ASP 220 HB3 0.01 0.04 0.11 -0.04 2.70 2.82 1wvyA1 THR 221 H 0.01 0.03 -0.18 -0.55 8.28 7.58 1wvyA1 THR 221 HA 0.01 0.28 0.77 -0.75 4.39 4.70 1wvyA1 THR 221 HB 0.01 -0.01 0.08 -0.04 4.32 4.36 1wvyA1 THR 221 HG23 0.01 0.04 -0.20 -0.04 1.22 1.03 1wvyA1 LYS 222 H 0.01 0.26 0.13 -0.55 8.42 8.27 1wvyA1 LYS 222 HA 0.01 0.04 0.35 -0.75 4.32 3.97 1wvyA1 LYS 222 HB2 0.02 0.05 0.15 -0.04 1.87 2.05 1wvyA1 LYS 222 HB3 0.02 0.00 0.13 -0.04 1.79 1.90 1wvyA1 LYS 222 HG2 0.04 0.03 -0.26 -0.04 1.46 1.24 1wvyA1 LYS 222 HG3 0.04 -0.02 0.07 -0.04 1.46 1.51 1wvyA1 LYS 222 HD2 0.04 0.01 0.03 -0.04 1.69 1.72 1wvyA1 LYS 222 HD3 0.04 0.00 0.00 -0.04 1.68 1.68 1wvyA1 LYS 222 HE2 0.10 0.01 -0.04 -0.04 2.99 3.02 1wvyA1 LYS 222 HE3 0.14 0.02 0.00 -0.04 2.99 3.11 1wvyA1 GLN 223 H 0.02 0.05 -0.37 -0.55 8.47 7.62 1wvyA1 GLN 223 HA 0.01 0.14 0.43 -0.75 4.36 4.19 1wvyA1 GLN 223 HB2 0.01 -0.04 0.02 -0.04 2.15 2.10 1wvyA1 GLN 223 HB3 0.01 0.08 -0.01 -0.04 2.02 2.06 1wvyA1 GLN 223 HG2 0.01 0.08 -0.00 -0.04 2.40 2.45 1wvyA1 GLN 223 HG3 0.02 0.04 -0.02 -0.04 2.39 2.38 1wvyA1 GLN 223 HE21 0.02 0.01 0.01 -0.04 6.97 6.96 1wvyA1 GLN 223 HE22 0.02 0.07 -0.01 -0.04 7.69 7.73 1wvyA1 GLU 224 H 0.01 0.18 -0.08 -0.55 8.60 8.17 1wvyA1 GLU 224 HA 0.01 0.13 0.44 -0.75 4.29 4.11 1wvyA1 GLU 224 HB2 0.02 -0.13 0.17 -0.04 2.09 2.10 1wvyA1 GLU 224 HB3 0.02 0.10 0.09 -0.04 1.99 2.15 1wvyA1 GLU 224 HG2 0.01 0.10 0.04 -0.04 2.34 2.45 1wvyA1 GLU 224 HG3 0.01 -0.07 0.11 -0.04 2.34 2.36 1wvyA1 THR 225 H 0.01 0.33 -0.11 -0.55 8.28 7.97 1wvyA1 THR 225 HA 0.05 0.40 0.50 -0.75 4.39 4.57 1wvyA1 THR 225 HB 0.01 0.07 0.10 -0.04 4.32 4.45 1wvyA1 THR 225 HG23 0.00 0.02 -0.41 -0.04 1.22 0.78 1wvyA1 LEU 226 H -0.00 0.48 -0.02 -0.55 8.37 8.28 1wvyA1 LEU 226 HA -0.07 0.04 0.32 -0.75 4.35 3.88 1wvyA1 LEU 226 HB2 -0.02 0.07 0.09 -0.04 1.64 1.75 1wvyA1 LEU 226 HB3 -0.07 0.02 0.01 -0.04 1.64 1.56 1wvyA1 LEU 226 HG 0.02 0.13 0.13 -0.04 1.64 1.88 1wvyA1 LEU 226 HD13 0.03 -0.01 -0.02 -0.04 0.93 0.90 1wvyA1 LEU 226 HD23 0.02 -0.00 0.02 -0.04 0.89 0.89 1wvyA1 ALA 227 H -0.01 0.28 -0.66 -0.55 8.40 7.46 1wvyA1 ALA 227 HA -0.04 0.02 0.42 -0.75 4.34 3.98 1wvyA1 ALA 227 HB3 -0.00 0.05 0.13 -0.04 1.41 1.55 1wvyA1 ASN 228 H 0.02 0.58 0.07 -0.55 8.53 8.66 1wvyA1 ASN 228 HA 0.07 0.01 0.45 -0.75 4.76 4.54 1wvyA1 ASN 228 HB2 0.15 0.18 0.26 -0.04 2.88 3.43 1wvyA1 ASN 228 HB3 0.32 -0.05 0.02 -0.04 2.79 3.03 1wvyA1 ASN 228 HD21 0.05 -0.15 -0.17 -0.04 7.03 6.72 1wvyA1 ASN 228 HD22 0.08 0.17 -0.19 -0.04 7.74 7.76 1wvyA1 VAL 229 H -0.09 0.73 -0.04 -0.55 8.24 8.29 1wvyA1 VAL 229 HA -0.85 0.00 0.35 -0.75 4.13 2.88 1wvyA1 VAL 229 HB -0.23 0.02 0.06 -0.04 2.12 1.93 1wvyA1 VAL 229 HG13 -0.53 0.00 -0.26 -0.04 0.97 0.14 1wvyA1 VAL 229 HG23 -0.22 0.05 -0.09 -0.04 0.95 0.65 1wvyA1 SER 230 H -0.16 0.64 -0.17 -0.55 8.46 8.22 1wvyA1 SER 230 HA -0.23 -0.04 0.40 -0.75 4.49 3.87 1wvyA1 SER 230 HB2 -0.15 -0.01 0.11 -0.04 3.95 3.87 1wvyA1 SER 230 HB3 -0.09 0.11 0.14 -0.04 3.93 4.04 1wvyA1 ALA 231 H -0.05 0.32 -0.47 -0.55 8.40 7.65 1wvyA1 ALA 231 HA -0.01 0.08 0.66 -0.75 4.34 4.32 1wvyA1 ALA 231 HB3 0.01 -0.03 0.08 -0.04 1.41 1.43 1wvyA1 VAL 232 H -0.03 0.32 -0.39 -0.55 8.24 7.59 1wvyA1 VAL 232 HA 0.33 -0.03 0.34 -0.75 4.13 4.02 1wvyA1 VAL 232 HB 0.23 0.03 -0.03 -0.04 2.12 2.31 1wvyA1 VAL 232 HG13 0.12 -0.04 -0.18 -0.04 0.97 0.83 1wvyA1 VAL 232 HG23 0.53 -0.03 0.03 -0.04 0.95 1.43 1wvyA1 ASN 233 H 0.29 0.25 -0.15 -0.55 8.53 8.38 1wvyA1 ASN 233 HA 0.03 0.25 0.81 -0.75 4.76 5.09 1wvyA1 ASN 233 HB2 0.03 -0.06 0.17 -0.04 2.88 2.98 1wvyA1 ASN 233 HB3 0.05 0.04 -0.01 -0.04 2.79 2.83 1wvyA1 ASN 233 HD21 0.08 -0.13 0.05 -0.04 7.03 6.98 1wvyA1 ASN 233 HD22 0.05 0.03 -0.01 -0.04 7.74 7.77 1wvyA1 TYR 234 H 0.52 0.05 -0.36 -0.55 8.29 7.95 1wvyA1 TYR 234 HA -0.30 0.14 0.45 -0.75 4.56 4.09 1wvyA1 TYR 234 HB2 -0.78 -0.07 0.14 -0.04 3.06 2.30 1wvyA1 TYR 234 HB3 -1.03 0.00 0.04 -0.04 2.98 1.95 1wvyA1 TYR 234 HD2 -0.32 -0.04 -0.17 -0.04 7.15 6.57 1wvyA1 TYR 234 HE2 -0.34 0.04 -0.05 -0.04 6.85 6.46 1wvyA1 GLU 235 H -0.19 0.27 0.24 -0.55 8.60 8.37 1wvyA1 GLU 235 HA -0.60 0.12 0.50 -0.75 4.29 3.55 1wvyA1 GLU 235 HB2 -0.18 0.20 -0.36 -0.04 2.09 1.72 1wvyA1 GLU 235 HB3 -0.10 -0.11 -0.09 -0.04 1.99 1.65 1wvyA1 GLU 235 HG2 -0.10 -0.12 -0.04 -0.04 2.34 2.03 1wvyA1 GLU 235 HG3 -0.22 0.09 0.10 -0.04 2.34 2.27 1wvyA1 PHE 236 H -0.22 0.21 0.03 -0.55 8.34 7.81 1wvyA1 PHE 236 HA -0.50 0.20 0.83 -0.75 4.62 4.40 1wvyA1 PHE 236 HB2 -0.15 0.00 0.18 -0.04 3.15 3.15 1wvyA1 PHE 236 HB3 -0.27 0.03 0.09 -0.04 3.06 2.88 1wvyA1 PHE 236 HD2 -1.21 0.02 -0.02 -0.04 7.28 6.02 1wvyA1 PHE 236 HE2 -0.12 0.03 -0.06 -0.04 7.38 7.19 1wvyA1 PHE 236 HZ 0.04 0.04 -0.04 -0.04 7.32 7.31 1wvyA1 GLU 237 H 0.17 0.32 -0.16 -0.55 8.60 8.38 1wvyA1 GLU 237 HA 0.12 0.05 0.41 -0.75 4.29 4.13 1wvyA1 GLU 237 HB2 0.30 0.06 0.12 -0.04 2.09 2.54 1wvyA1 GLU 237 HB3 0.20 -0.08 0.01 -0.04 1.99 2.08 1wvyA1 GLU 237 HG2 0.08 0.01 0.00 -0.04 2.34 2.40 1wvyA1 GLU 237 HG3 0.08 0.02 -0.06 -0.04 2.34 2.33 1wvyA1 ASP 238 H 0.11 0.19 0.20 -0.55 8.40 8.35 1wvyA1 ASP 238 HA 0.12 0.11 0.15 -0.75 4.63 4.26 1wvyA1 ASP 238 HB2 0.06 0.05 0.14 -0.04 2.71 2.92 1wvyA1 ASP 238 HB3 0.04 -0.02 0.04 -0.04 2.70 2.73 1wvyA1 GLU 239 H 0.09 -0.01 -0.70 -0.55 8.60 7.44 1wvyA1 GLU 239 HA -0.09 0.09 0.41 -0.75 4.29 3.95 1wvyA1 GLU 239 HB2 -0.04 -0.06 0.02 -0.04 2.09 1.97 1wvyA1 GLU 239 HB3 -0.15 0.02 -0.05 -0.04 1.99 1.77 1wvyA1 GLU 239 HG2 -0.45 0.06 0.04 -0.04 2.34 1.96 1wvyA1 GLU 239 HG3 -0.16 -0.01 0.05 -0.04 2.34 2.18 1wvyA1 TYR 240 H 0.24 0.50 -0.09 -0.55 8.29 8.39 1wvyA1 TYR 240 HA -0.11 0.27 1.01 -0.75 4.56 4.98 1wvyA1 TYR 240 HB2 0.04 -0.04 0.05 -0.04 3.06 3.07 1wvyA1 TYR 240 HB3 -0.37 0.05 0.02 -0.04 2.98 2.63 1wvyA1 TYR 240 HD2 0.01 0.09 -0.02 -0.04 7.15 7.19 1wvyA1 TYR 240 HE2 0.03 0.00 -0.07 -0.04 6.85 6.77 1wvyA1 PHE 241 H 0.39 0.35 -0.07 -0.55 8.34 8.45 1wvyA1 PHE 241 HA -0.04 0.19 0.67 -0.75 4.62 4.69 1wvyA1 PHE 241 HB2 0.08 0.05 -0.13 -0.04 3.15 3.11 1wvyA1 PHE 241 HB3 -0.12 0.00 0.12 -0.04 3.06 3.03 1wvyA1 PHE 241 HD2 -0.09 -0.01 -0.06 -0.04 7.28 7.08 1wvyA1 PHE 241 HE2 -0.36 0.01 -0.04 -0.04 7.38 6.95 1wvyA1 PHE 241 HZ -1.94 0.07 -0.02 -0.04 7.32 5.39 1wvyA1 SER 242 H -0.00 0.27 -0.54 -0.55 8.46 7.64 1wvyA1 SER 242 HA 0.04 0.12 0.67 -0.75 4.49 4.56 1wvyA1 SER 242 HB2 -0.00 -0.07 0.05 -0.04 3.95 3.89 1wvyA1 SER 242 HB3 0.01 0.27 0.11 -0.04 3.93 4.29 1wvyA1 ASN 243 H -0.04 0.19 -0.12 -0.55 8.53 8.02 1wvyA1 ASN 243 HA -0.01 0.17 0.73 -0.75 4.76 4.89 1wvyA1 ASN 243 HB2 -0.05 0.10 0.11 -0.04 2.88 3.00 1wvyA1 ASN 243 HB3 -0.02 -0.05 0.19 -0.04 2.79 2.87 1wvyA1 ASN 243 HD21 -0.03 0.00 -0.02 -0.04 7.03 6.94 1wvyA1 ASN 243 HD22 -0.04 0.03 0.02 -0.04 7.74 7.71 1wvyA1 THR 244 H -0.01 0.31 -0.59 -0.55 8.28 7.45 1wvyA1 THR 244 HA -0.01 0.12 0.94 -0.75 4.39 4.69 1wvyA1 THR 244 HB 0.03 0.08 0.01 -0.04 4.32 4.40 1wvyA1 THR 244 HG23 -0.09 0.04 -0.12 -0.04 1.22 1.00 1wvyA1 SER 245 H 0.03 0.11 0.11 -0.55 8.46 8.16 1wvyA1 SER 245 HA 0.00 0.14 0.35 -0.75 4.49 4.23 1wvyA1 SER 245 HB2 0.07 -0.00 0.15 -0.04 3.95 4.13 1wvyA1 SER 245 HB3 0.10 0.11 0.14 -0.04 3.93 4.24 1wvyA1 ALA 246 H -0.00 0.17 0.19 -0.55 8.40 8.21 1wvyA1 ALA 246 HA -0.08 0.17 0.48 -0.75 4.34 4.16 1wvyA1 ALA 246 HB3 -0.00 0.03 0.11 -0.04 1.41 1.51 1wvyA1 LEU 247 H 0.03 0.07 -0.09 -0.55 8.37 7.84 1wvyA1 LEU 247 HA 0.10 0.10 0.35 -0.75 4.35 4.15 1wvyA1 LEU 247 HB2 0.29 -0.02 0.03 -0.04 1.64 1.90 1wvyA1 LEU 247 HB3 0.39 0.02 -0.09 -0.04 1.64 1.93 1wvyA1 LEU 247 HG 0.11 -0.06 0.01 -0.04 1.64 1.66 1wvyA1 LEU 247 HD13 0.17 0.03 -0.13 -0.04 0.93 0.97 1wvyA1 LEU 247 HD23 0.12 0.00 -0.05 -0.04 0.89 0.92 1wvyA1 ALA 248 H -0.33 0.04 -0.40 -0.55 8.40 7.17 1wvyA1 ALA 248 HA -2.23 0.08 0.33 -0.75 4.34 1.76 1wvyA1 ALA 248 HB3 -0.58 0.05 0.03 -0.04 1.41 0.86 1wvyA1 LYS 249 H -0.36 0.42 -0.18 -0.55 8.42 7.74 1wvyA1 LYS 249 HA -0.58 0.02 0.33 -0.75 4.32 3.34 1wvyA1 LYS 249 HB2 -0.31 0.09 0.12 -0.04 1.87 1.73 1wvyA1 LYS 249 HB3 -0.70 -0.02 0.01 -0.04 1.79 1.03 1wvyA1 LYS 249 HG2 -1.13 -0.05 0.01 -0.04 1.46 0.24 1wvyA1 LYS 249 HG3 -0.39 0.16 0.01 -0.04 1.46 1.20 1wvyA1 LYS 249 HD2 -0.25 -0.03 0.02 -0.04 1.69 1.38 1wvyA1 LYS 249 HD3 -0.67 -0.06 0.02 -0.04 1.68 0.93 1wvyA1 LYS 249 HE2 -0.14 -0.07 0.05 -0.04 2.99 2.79 1wvyA1 LYS 249 HE3 -0.12 0.16 0.00 -0.04 2.99 3.00 1wvyA1 ASP 250 H -0.11 0.53 -0.23 -0.55 8.40 8.04 1wvyA1 ASP 250 HA 0.05 0.01 0.36 -0.75 4.63 4.29 1wvyA1 ASP 250 HB2 0.06 0.02 0.08 -0.04 2.71 2.83 1wvyA1 ASP 250 HB3 0.18 0.08 0.14 -0.04 2.70 3.05 1wvyA1 PHE 251 H -0.07 0.63 -0.15 -0.55 8.34 8.19 1wvyA1 PHE 251 HA -0.47 -0.04 0.36 -0.75 4.62 3.72 1wvyA1 PHE 251 HB2 -0.59 -0.08 0.10 -0.04 3.15 2.54 1wvyA1 PHE 251 HB3 -0.68 0.25 0.20 -0.04 3.06 2.78 1wvyA1 PHE 251 HD2 -0.49 -0.02 -0.07 -0.04 7.28 6.66 1wvyA1 PHE 251 HE2 0.12 0.04 -0.04 -0.04 7.38 7.46 1wvyA1 PHE 251 HZ 0.12 -0.02 -0.10 -0.04 7.32 7.28 1wvyA1 ILE 252 H -0.12 0.48 -0.18 -0.55 8.25 7.89 1wvyA1 ILE 252 HA -0.24 0.00 0.46 -0.75 4.18 3.65 1wvyA1 ILE 252 HB 0.17 0.09 0.13 -0.04 1.89 2.24 1wvyA1 ILE 252 HG12 0.06 -0.04 -0.03 -0.04 1.49 1.44 1wvyA1 ILE 252 HG13 -0.11 0.22 0.00 -0.04 1.21 1.28 1wvyA1 ILE 252 HG23 0.03 0.01 -0.03 -0.04 0.93 0.90 1wvyA1 ILE 252 HD13 0.08 -0.03 -0.13 -0.04 0.88 0.77 1wvyA1 ARG 253 H 0.06 0.68 -0.01 -0.55 8.46 8.64 1wvyA1 ARG 253 HA 0.16 0.04 0.36 -0.75 4.34 4.15 1wvyA1 ARG 253 HB2 0.09 0.09 0.19 -0.04 1.90 2.22 1wvyA1 ARG 253 HB3 0.12 -0.03 -0.05 -0.04 1.80 1.80 1wvyA1 ARG 253 HG2 0.37 -0.02 0.01 -0.04 1.67 1.99 1wvyA1 ARG 253 HG3 0.28 0.10 -0.08 -0.04 1.67 1.93 1wvyA1 ARG 253 HD2 0.11 -0.03 -0.04 -0.04 3.22 3.22 1wvyA1 ARG 253 HD3 0.12 0.01 -0.02 -0.04 3.22 3.29 1wvyA1 ARG 254 H -0.02 0.64 -0.13 -0.55 8.46 8.39 1wvyA1 ARG 254 HA 0.03 0.05 0.35 -0.75 4.34 4.02 1wvyA1 ARG 254 HB2 -0.03 0.11 0.07 -0.04 1.90 2.01 1wvyA1 ARG 254 HB3 0.03 -0.10 0.08 -0.04 1.80 1.76 1wvyA1 ARG 254 HG2 0.07 -0.02 -0.00 -0.04 1.67 1.68 1wvyA1 ARG 254 HG3 0.13 0.08 -0.01 -0.04 1.67 1.83 1wvyA1 ARG 254 HD2 0.15 -0.03 -0.02 -0.04 3.22 3.28 1wvyA1 ARG 254 HD3 0.08 0.01 0.00 -0.04 3.22 3.27 1wvyA1 LEU 255 H -0.19 0.32 -0.63 -0.55 8.37 7.32 1wvyA1 LEU 255 HA -0.09 0.03 0.76 -0.75 4.35 4.29 1wvyA1 LEU 255 HB2 -0.33 0.12 0.19 -0.04 1.64 1.57 1wvyA1 LEU 255 HB3 -0.23 -0.01 0.01 -0.04 1.64 1.37 1wvyA1 LEU 255 HG -0.55 0.12 -0.05 -0.04 1.64 1.12 1wvyA1 LEU 255 HD13 -0.50 -0.03 -0.10 -0.04 0.93 0.25 1wvyA1 LEU 255 HD23 -0.12 -0.02 -0.10 -0.04 0.89 0.61 1wvyA1 LEU 256 H -0.27 0.58 0.06 -0.55 8.37 8.20 1wvyA1 LEU 256 HA -0.88 0.06 0.69 -0.75 4.35 3.47 1wvyA1 LEU 256 HB2 -0.66 0.04 0.18 -0.04 1.64 1.17 1wvyA1 LEU 256 HB3 -0.85 -0.05 0.09 -0.04 1.64 0.78 1wvyA1 LEU 256 HG -0.64 0.04 -0.01 -0.04 1.64 0.99 1wvyA1 LEU 256 HD13 -1.05 -0.02 -0.10 -0.04 0.93 -0.28 1wvyA1 LEU 256 HD23 -1.60 -0.01 -0.08 -0.04 0.89 -0.85 1wvyA1 VAL 257 H 0.31 0.43 -0.08 -0.55 8.24 8.36 1wvyA1 VAL 257 HA 0.24 0.16 0.81 -0.75 4.13 4.58 1wvyA1 VAL 257 HB 0.12 -0.10 -0.03 -0.04 2.12 2.07 1wvyA1 VAL 257 HG13 0.08 0.04 -0.42 -0.04 0.97 0.63 1wvyA1 VAL 257 HG23 0.12 -0.02 -0.39 -0.04 0.95 0.62 1wvyA1 LYS 258 H 0.17 0.17 0.08 -0.55 8.42 8.28 1wvyA1 LYS 258 HA -0.01 0.07 0.42 -0.75 4.32 4.04 1wvyA1 LYS 258 HB2 0.04 0.11 0.08 -0.04 1.87 2.05 1wvyA1 LYS 258 HB3 0.04 -0.06 0.12 -0.04 1.79 1.84 1wvyA1 LYS 258 HG2 -0.03 -0.06 -0.21 -0.04 1.46 1.12 1wvyA1 LYS 258 HG3 -0.10 -0.04 0.02 -0.04 1.46 1.30 1wvyA1 LYS 258 HD2 -0.05 0.18 0.02 -0.04 1.69 1.79 1wvyA1 LYS 258 HD3 -0.02 -0.04 -0.01 -0.04 1.68 1.58 1wvyA1 LYS 258 HE2 -0.05 0.05 0.01 -0.04 2.99 2.95 1wvyA1 LYS 258 HE3 -0.05 -0.07 -0.03 -0.04 2.99 2.81 1wvyA1 ASP 259 H 0.06 0.08 -0.09 -0.55 8.40 7.90 1wvyA1 ASP 259 HA 0.01 0.15 0.53 -0.75 4.63 4.56 1wvyA1 ASP 259 HB2 0.02 0.05 0.09 -0.04 2.71 2.84 1wvyA1 ASP 259 HB3 0.04 -0.01 0.13 -0.04 2.70 2.81 1wvyA1 PRO 260 HA 0.07 0.14 0.39 -0.51 4.44 4.53 1wvyA1 PRO 260 HB2 0.02 0.01 0.05 -0.04 2.28 2.32 1wvyA1 PRO 260 HB3 0.03 -0.10 0.09 -0.04 2.02 2.00 1wvyA1 PRO 260 HG2 -0.02 0.07 0.12 -0.04 2.03 2.16 1wvyA1 PRO 260 HG3 -0.02 0.06 0.14 -0.04 2.03 2.16 1wvyA1 PRO 260 HD2 -0.00 0.01 0.24 -0.04 3.68 3.89 1wvyA1 PRO 260 HD3 -0.02 0.44 0.49 -0.04 3.65 4.52 1wvyA1 LYS 261 H 0.03 0.09 -0.22 -0.55 8.42 7.76 1wvyA1 LYS 261 HA 0.04 0.08 0.43 -0.75 4.32 4.12 1wvyA1 LYS 261 HB2 0.02 -0.04 0.02 -0.04 1.87 1.84 1wvyA1 LYS 261 HB3 0.03 0.04 -0.02 -0.04 1.79 1.79 1wvyA1 LYS 261 HG2 0.03 0.01 0.02 -0.04 1.46 1.48 1wvyA1 LYS 261 HG3 0.02 -0.02 0.02 -0.04 1.46 1.43 1wvyA1 LYS 261 HD2 0.02 -0.00 -0.00 -0.04 1.69 1.66 1wvyA1 LYS 261 HD3 0.02 0.01 -0.00 -0.04 1.68 1.67 1wvyA1 LYS 261 HE2 0.02 -0.00 -0.00 -0.04 2.99 2.97 1wvyA1 LYS 261 HE3 0.01 0.00 -0.00 -0.04 2.99 2.96 1wvyA1 LYS 262 H 0.04 0.24 -0.35 -0.55 8.42 7.80 1wvyA1 LYS 262 HA 0.04 0.11 0.62 -0.75 4.32 4.34 1wvyA1 LYS 262 HB2 0.05 0.07 0.02 -0.04 1.87 1.98 1wvyA1 LYS 262 HB3 0.05 -0.01 0.06 -0.04 1.79 1.85 1wvyA1 LYS 262 HG2 0.03 0.02 -0.06 -0.04 1.46 1.42 1wvyA1 LYS 262 HG3 0.03 -0.11 -0.07 -0.04 1.46 1.27 1wvyA1 LYS 262 HD2 0.04 -0.04 0.00 -0.04 1.69 1.65 1wvyA1 LYS 262 HD3 0.04 0.02 -0.00 -0.04 1.68 1.70 1wvyA1 LYS 262 HE2 0.03 0.01 -0.02 -0.04 2.99 2.96 1wvyA1 LYS 262 HE3 0.02 -0.03 -0.02 -0.04 2.99 2.92 1wvyA1 ARG 263 H 0.07 0.13 -0.38 -0.55 8.46 7.72 1wvyA1 ARG 263 HA 0.07 0.17 0.54 -0.75 4.34 4.36 1wvyA1 ARG 263 HB2 0.12 -0.01 0.03 -0.04 1.90 1.99 1wvyA1 ARG 263 HB3 0.09 0.00 0.15 -0.04 1.80 2.00 1wvyA1 ARG 263 HG2 0.08 0.04 0.03 -0.04 1.67 1.78 1wvyA1 ARG 263 HG3 0.10 0.11 0.15 -0.04 1.67 1.99 1wvyA1 ARG 263 HD2 0.18 -0.12 0.09 -0.04 3.22 3.33 1wvyA1 ARG 263 HD3 0.25 0.03 0.09 -0.04 3.22 3.54 1wvyA1 MET 264 H 0.02 0.52 0.24 -0.55 8.47 8.71 1wvyA1 MET 264 HA 0.05 -0.01 0.33 -0.75 4.52 4.14 1wvyA1 MET 264 HB2 -0.04 0.06 -0.06 -0.04 2.15 2.08 1wvyA1 MET 264 HB3 0.03 -0.02 -0.07 -0.04 2.03 1.92 1wvyA1 MET 264 HG2 0.07 -0.04 0.00 -0.04 2.63 2.62 1wvyA1 MET 264 HG3 0.04 0.08 -0.01 -0.04 2.56 2.63 1wvyA1 MET 264 HE3 -0.19 -0.01 -0.06 -0.04 2.10 1.81 1wvyA1 THR 265 H 0.07 -0.01 0.19 -0.55 8.28 7.97 1wvyA1 THR 265 HA 0.11 0.26 0.78 -0.75 4.39 4.78 1wvyA1 THR 265 HB 0.12 -0.07 0.18 -0.04 4.32 4.50 1wvyA1 THR 265 HG23 0.07 0.07 -0.01 -0.04 1.22 1.30 1wvyA1 ILE 266 H 0.18 0.20 0.12 -0.55 8.25 8.20 1wvyA1 ILE 266 HA 0.04 0.13 0.34 -0.75 4.18 3.94 1wvyA1 ILE 266 HB -0.03 0.01 0.06 -0.04 1.89 1.89 1wvyA1 ILE 266 HG12 0.02 0.02 -0.13 -0.04 1.49 1.36 1wvyA1 ILE 266 HG13 0.00 0.02 -0.03 -0.04 1.21 1.16 1wvyA1 ILE 266 HG23 0.26 0.02 -0.05 -0.04 0.93 1.12 1wvyA1 ILE 266 HD13 -0.04 0.02 0.03 -0.04 0.88 0.85 1wvyA1 GLN 267 H 0.09 0.04 -0.18 -0.55 8.47 7.87 1wvyA1 GLN 267 HA -0.15 0.17 0.49 -0.75 4.36 4.12 1wvyA1 GLN 267 HB2 0.10 0.04 0.07 -0.04 2.15 2.32 1wvyA1 GLN 267 HB3 0.06 -0.06 0.08 -0.04 2.02 2.06 1wvyA1 GLN 267 HG2 0.05 0.03 -0.04 -0.04 2.40 2.40 1wvyA1 GLN 267 HG3 0.01 0.01 -0.19 -0.04 2.39 2.17 1wvyA1 GLN 267 HE21 -0.17 0.05 -0.02 -0.04 6.97 6.78 1wvyA1 GLN 267 HE22 -0.10 -0.05 0.00 -0.04 7.69 7.50 1wvyA1 ASP 268 H 0.06 0.01 -0.12 -0.55 8.40 7.80 1wvyA1 ASP 268 HA 0.06 0.09 0.33 -0.75 4.63 4.36 1wvyA1 ASP 268 HB2 0.08 -0.04 0.14 -0.04 2.71 2.85 1wvyA1 ASP 268 HB3 0.09 0.08 0.03 -0.04 2.70 2.86 1wvyA1 SER 269 H 0.09 0.49 -0.36 -0.55 8.46 8.13 1wvyA1 SER 269 HA 0.29 0.02 0.37 -0.75 4.49 4.42 1wvyA1 SER 269 HB2 0.33 -0.03 -0.02 -0.04 3.95 4.20 1wvyA1 SER 269 HB3 0.07 0.04 -0.02 -0.04 3.93 3.98 1wvyA1 LEU 270 H 0.03 0.34 -0.34 -0.55 8.37 7.86 1wvyA1 LEU 270 HA 0.03 0.05 0.51 -0.75 4.35 4.19 1wvyA1 LEU 270 HB2 -0.14 0.09 0.15 -0.04 1.64 1.71 1wvyA1 LEU 270 HB3 -0.10 -0.03 -0.00 -0.04 1.64 1.47 1wvyA1 LEU 270 HG -0.11 0.13 0.05 -0.04 1.64 1.67 1wvyA1 LEU 270 HD13 -0.53 -0.03 -0.04 -0.04 0.93 0.29 1wvyA1 LEU 270 HD23 -0.04 -0.02 -0.06 -0.04 0.89 0.73 1wvyA1 GLN 271 H 0.06 0.31 -0.21 -0.55 8.47 8.09 1wvyA1 GLN 271 HA 0.03 0.18 0.52 -0.75 4.36 4.33 1wvyA1 GLN 271 HB2 0.05 0.02 0.07 -0.04 2.15 2.25 1wvyA1 GLN 271 HB3 0.03 -0.06 0.03 -0.04 2.02 1.98 1wvyA1 GLN 271 HG2 -0.00 0.10 -0.06 -0.04 2.40 2.40 1wvyA1 GLN 271 HG3 0.02 -0.10 -0.08 -0.04 2.39 2.20 1wvyA1 GLN 271 HE21 -0.01 -0.01 -0.07 -0.04 6.97 6.84 1wvyA1 GLN 271 HE22 -0.03 -0.02 -0.15 -0.04 7.69 7.44 1wvyA1 HIS 272 H 0.24 0.21 -0.41 -0.55 8.41 7.91 1wvyA1 HIS 272 HA 0.12 0.06 0.37 -0.75 4.63 4.43 1wvyA1 HIS 272 HB2 0.27 0.11 0.14 -0.04 3.26 3.75 1wvyA1 HIS 272 HB3 0.34 0.06 0.09 -0.04 3.20 3.64 1wvyA1 HIS 272 HD2 0.16 0.05 -0.03 -0.04 6.97 7.10 1wvyA1 HIS 272 HE1 0.21 0.01 0.00 -0.04 7.75 7.93 1wvyA1 PRO 273 HA 0.05 0.13 0.40 -0.51 4.44 4.51 1wvyA1 PRO 273 HB2 0.05 -0.02 0.01 -0.04 2.28 2.29 1wvyA1 PRO 273 HB3 -0.01 0.07 0.13 -0.04 2.02 2.17 1wvyA1 PRO 273 HG2 -0.17 -0.04 0.04 -0.04 2.03 1.82 1wvyA1 PRO 273 HG3 -0.16 0.05 0.07 -0.04 2.03 1.94 1wvyA1 PRO 273 HD2 -1.03 0.07 0.21 -0.04 3.68 2.89 1wvyA1 PRO 273 HD3 -0.19 0.21 0.20 -0.04 3.65 3.83 1wvyA1 TRP 274 H 1.12 0.10 -0.48 -0.55 7.97 8.16 1wvyA1 TRP 274 HA 0.04 0.04 0.43 -0.75 4.62 4.38 1wvyA1 TRP 274 HB2 0.16 -0.03 -0.13 -0.04 3.23 3.19 1wvyA1 TRP 274 HB3 -0.23 0.08 -0.10 -0.04 3.23 2.94 1wvyA1 TRP 274 HD1 -0.01 -0.07 -0.06 -0.04 7.22 7.04 1wvyA1 TRP 274 HE1 -0.05 -0.07 0.00 -0.04 10.20 10.04 1wvyA1 TRP 274 HE3 -1.64 0.06 -0.14 -0.04 7.59 5.83 1wvyA1 TRP 274 HZ2 -0.07 0.02 0.04 -0.04 7.44 7.39 1wvyA1 TRP 274 HZ3 -0.59 0.01 -0.07 -0.04 7.13 6.44 1wvyA1 TRP 274 HH2 -0.08 0.01 -0.04 -0.04 7.19 7.04 1wvyA1 ILE 275 H 0.15 0.48 -0.27 -0.55 8.25 8.06 1wvyA1 ILE 275 HA -0.37 0.09 0.77 -0.75 4.18 3.91 1wvyA1 ILE 275 HB 0.02 0.22 0.00 -0.04 1.89 2.09 1wvyA1 ILE 275 HG12 -0.13 -0.18 -0.15 -0.04 1.49 1.00 1wvyA1 ILE 275 HG13 -0.05 0.13 -0.02 -0.04 1.21 1.23 1wvyA1 ILE 275 HG23 -0.12 -0.04 -0.02 -0.04 0.93 0.72 1wvyA1 ILE 275 HD13 -0.63 0.01 -0.16 -0.04 0.88 0.06 1wvyA1 LYS 276 H 0.04 0.60 -0.04 -0.55 8.42 8.47 1wvyA1 LYS 276 HA 0.01 0.03 0.03 -0.75 4.32 3.63 1wvyA1 LYS 276 HB2 -0.06 0.22 0.01 -0.04 1.87 1.99 1wvyA1 LYS 276 HB3 -0.03 -0.07 0.02 -0.04 1.79 1.68 1wvyA1 LYS 276 HG2 -0.00 -0.01 -0.04 -0.04 1.46 1.37 1wvyA1 LYS 276 HG3 -0.06 0.03 -0.52 -0.04 1.46 0.88 1wvyA1 LYS 276 HD2 -0.02 -0.05 -0.05 -0.04 1.69 1.52 1wvyA1 LYS 276 HD3 -0.06 -0.01 -0.10 -0.04 1.68 1.47 1wvyA1 LYS 276 HE2 -0.02 -0.06 -0.02 -0.04 2.99 2.85 1wvyA1 LYS 276 HE3 -0.03 0.02 -0.02 -0.04 2.99 2.92