============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. PHE 4 1.000 30.953 49.531 56.244 -99.200 -91.000 HIS 6 0.900 23.393 44.497 53.254 -99.200 -91.000 HIS 19 0.900 2.305 53.035 36.264 -99.200 -91.000 TRP 26 1.040 16.338 51.984 49.979 -99.200 -91.000 TRP6 26 1.020 16.406 49.689 49.424 -99.200 -91.000 TYR 27 0.840 14.139 49.831 58.329 -99.200 -91.000 HIS 28 0.900 20.569 55.132 58.795 -99.200 -91.000 TRP 32 1.040 21.053 40.646 58.464 -99.200 -91.000 TRP6 32 1.020 21.848 39.902 60.575 -99.200 -91.000 PHE 52 1.000 38.646 52.926 40.167 -99.200 -91.000 TYR 53 0.840 33.002 53.816 47.074 -99.200 -91.000 TYR 54 0.840 30.547 43.960 43.371 -99.200 -91.000 TYR 56 0.840 25.859 44.649 48.060 -99.200 -91.000 PHE 61 1.000 10.321 42.549 41.934 -99.200 -91.000 HIS 63 0.900 -0.140 38.114 43.306 -99.200 -91.000 HIS 64 0.900 0.778 34.199 49.478 -99.200 -91.000 TYR 74 0.840 4.014 41.443 30.033 -99.200 -91.000 TYR 80 0.840 14.879 49.566 35.355 -99.200 -91.000 HIS 92 0.900 23.517 59.566 32.420 -99.200 -91.000 TRP 103 1.040 4.968 35.360 39.194 -99.200 -91.000 TRP6 103 1.020 5.821 36.842 40.834 -99.200 -91.000 PHE 109 1.000 5.463 32.367 47.823 -99.200 -91.000 HIS 110 0.900 2.389 32.568 40.897 -99.200 -91.000 PHE 111 1.000 11.088 34.836 46.314 -99.200 -91.000 TYR 112 0.840 12.803 37.187 38.831 -99.200 -91.000 PHE 119 1.000 36.287 48.012 40.557 -99.200 -91.000 PHE 120 1.000 28.971 50.012 37.833 -99.200 -91.000 TYR 146 0.840 20.588 42.073 49.993 -99.200 -91.000 PHE 147 1.000 20.587 50.749 47.831 -99.200 -91.000 PHE 150 1.000 32.171 45.551 48.645 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s55B1 ALA 161 HA 0.04 -0.06 0.14 -0.75 4.34 3.71 1s55B1 ALA 161 HB3 0.04 -0.02 0.02 -0.04 1.41 1.41 1s55B1 GLN 162 H 0.11 0.29 0.11 -0.55 8.47 8.44 1s55B1 GLN 162 HA 0.05 0.15 0.85 -0.75 4.36 4.66 1s55B1 GLN 162 HB2 0.12 0.00 0.02 -0.04 2.15 2.26 1s55B1 GLN 162 HB3 0.05 0.00 0.06 -0.04 2.02 2.09 1s55B1 GLN 162 HG2 0.05 0.13 -0.41 -0.04 2.40 2.12 1s55B1 GLN 162 HG3 0.06 -0.05 -0.20 -0.04 2.39 2.16 1s55B1 GLN 162 HE21 0.07 0.11 -0.17 -0.04 6.97 6.93 1s55B1 GLN 162 HE22 0.06 -0.05 -0.06 -0.04 7.69 7.60 1s55B1 PRO 163 HA -0.13 0.11 0.54 -0.51 4.44 4.45 1s55B1 PRO 163 HB2 0.17 0.00 0.02 -0.04 2.28 2.43 1s55B1 PRO 163 HB3 0.04 -0.01 0.09 -0.04 2.02 2.10 1s55B1 PRO 163 HG2 0.13 -0.08 0.05 -0.04 2.03 2.08 1s55B1 PRO 163 HG3 0.20 0.06 0.00 -0.04 2.03 2.26 1s55B1 PRO 163 HD2 0.02 0.09 0.21 -0.04 3.68 3.96 1s55B1 PRO 163 HD3 0.05 0.15 0.11 -0.04 3.65 3.92 1s55B1 PHE 164 H -0.29 0.40 0.45 -0.55 8.34 8.35 1s55B1 PHE 164 HA 0.27 0.10 0.69 -0.75 4.62 4.93 1s55B1 PHE 164 HB2 0.23 0.01 0.22 -0.04 3.15 3.57 1s55B1 PHE 164 HB3 0.19 0.12 -0.08 -0.04 3.06 3.25 1s55B1 PHE 164 HD2 0.09 0.11 -0.35 -0.04 7.28 7.09 1s55B1 PHE 164 HE2 0.05 -0.01 -0.14 -0.04 7.38 7.24 1s55B1 PHE 164 HZ 0.04 0.00 -0.09 -0.04 7.32 7.23 1s55B1 ALA 165 H 0.47 0.63 0.41 -0.55 8.40 9.37 1s55B1 ALA 165 HA 0.31 0.11 0.55 -0.75 4.34 4.55 1s55B1 ALA 165 HB3 -0.01 0.01 0.03 -0.04 1.41 1.40 1s55B1 HIS 166 H 0.19 0.64 0.24 -0.55 8.41 8.93 1s55B1 HIS 166 HA -0.01 0.16 0.85 -0.75 4.63 4.87 1s55B1 HIS 166 HB2 0.15 -0.01 -0.09 -0.04 3.26 3.28 1s55B1 HIS 166 HB3 0.13 0.04 0.21 -0.04 3.20 3.53 1s55B1 HIS 166 HD2 0.18 -0.02 -0.47 -0.04 6.97 6.61 1s55B1 HIS 166 HE1 -0.87 -0.02 -0.15 -0.04 7.75 6.67 1s55B1 LEU 167 H -0.55 0.76 0.40 -0.55 8.37 8.44 1s55B1 LEU 167 HA 0.05 0.21 1.08 -0.75 4.35 4.93 1s55B1 LEU 167 HB2 -0.95 -0.05 0.07 -0.04 1.64 0.67 1s55B1 LEU 167 HB3 0.01 0.04 0.07 -0.04 1.64 1.71 1s55B1 LEU 167 HG -0.74 -0.01 -0.06 -0.04 1.64 0.79 1s55B1 LEU 167 HD13 -0.46 -0.02 -0.15 -0.04 0.93 0.26 1s55B1 LEU 167 HD23 -0.02 0.03 -0.16 -0.04 0.89 0.70 1s55B1 THR 168 H 0.35 0.17 0.31 -0.55 8.28 8.57 1s55B1 THR 168 HA 0.50 0.31 1.16 -0.75 4.39 5.61 1s55B1 THR 168 HB 0.32 0.07 0.23 -0.04 4.32 4.90 1s55B1 THR 168 HG23 0.23 0.01 -0.06 -0.04 1.22 1.36 1s55B1 ILE 169 H 0.33 0.55 0.30 -0.55 8.25 8.88 1s55B1 ILE 169 HA -0.64 0.04 0.48 -0.75 4.18 3.31 1s55B1 ILE 169 HB 0.00 0.17 0.20 -0.04 1.89 2.22 1s55B1 ILE 169 HG12 -0.71 -0.02 -0.05 -0.04 1.49 0.67 1s55B1 ILE 169 HG13 -0.29 0.03 -0.01 -0.04 1.21 0.90 1s55B1 ILE 169 HG23 -0.12 -0.00 -0.21 -0.04 0.93 0.56 1s55B1 ILE 169 HD13 -0.96 0.01 0.00 -0.04 0.88 -0.11 1s55B1 ASN 170 H -0.51 0.52 0.21 -0.55 8.53 8.20 1s55B1 ASN 170 HA -0.23 0.17 0.86 -0.75 4.76 4.81 1s55B1 ASN 170 HB2 -1.34 0.01 -0.21 -0.04 2.88 1.31 1s55B1 ASN 170 HB3 -0.48 -0.01 -0.18 -0.04 2.79 2.08 1s55B1 ASN 170 HD21 -0.13 0.03 -0.03 -0.04 7.03 6.86 1s55B1 ASN 170 HD22 -0.34 0.02 -0.09 -0.04 7.74 7.29 1s55B1 ALA 171 H -0.04 0.26 -0.03 -0.55 8.40 8.04 1s55B1 ALA 171 HA -0.11 0.08 0.43 -0.75 4.34 3.98 1s55B1 ALA 171 HB3 -0.02 0.03 0.08 -0.04 1.41 1.46 1s55B1 ALA 172 H -0.11 0.05 -1.02 -0.55 8.40 6.78 1s55B1 ALA 172 HA -0.00 0.03 0.33 -0.75 4.34 3.94 1s55B1 ALA 172 HB3 -0.04 -0.02 0.02 -0.04 1.41 1.33 1s55B1 SER 173 H -0.08 0.04 -0.29 -0.55 8.46 7.58 1s55B1 SER 173 HA -0.03 0.11 0.50 -0.75 4.49 4.31 1s55B1 SER 173 HB2 -0.04 -0.16 0.14 -0.04 3.95 3.85 1s55B1 SER 173 HB3 -0.06 -0.01 0.06 -0.04 3.93 3.88 1s55B1 ILE 174 H -0.02 0.03 0.01 -0.55 8.25 7.72 1s55B1 ILE 174 HA -0.01 0.29 0.71 -0.75 4.18 4.42 1s55B1 ILE 174 HB -0.00 0.09 -0.13 -0.04 1.89 1.80 1s55B1 ILE 174 HG12 0.01 -0.04 0.05 -0.04 1.49 1.47 1s55B1 ILE 174 HG13 0.01 -0.05 0.07 -0.04 1.21 1.20 1s55B1 ILE 174 HG23 -0.00 -0.03 0.04 -0.04 0.93 0.90 1s55B1 ILE 174 HD13 0.01 0.03 0.01 -0.04 0.88 0.89 1s55B1 PRO 175 HA -0.01 -0.01 0.39 -0.51 4.44 4.30 1s55B1 PRO 175 HB2 -0.02 0.11 0.05 -0.04 2.28 2.38 1s55B1 PRO 175 HB3 -0.02 -0.01 0.00 -0.04 2.02 1.96 1s55B1 PRO 175 HG2 -0.08 0.03 0.01 -0.04 2.03 1.95 1s55B1 PRO 175 HG3 -0.05 -0.01 0.02 -0.04 2.03 1.95 1s55B1 PRO 175 HD2 -0.04 0.24 -0.11 -0.04 3.68 3.72 1s55B1 PRO 175 HD3 -0.05 -0.10 -0.22 -0.04 3.65 3.24 1s55B1 SER 176 H 0.01 0.19 0.22 -0.55 8.46 8.34 1s55B1 SER 176 HA 0.04 0.18 0.94 -0.75 4.49 4.90 1s55B1 SER 176 HB2 0.03 0.07 -0.03 -0.04 3.95 3.98 1s55B1 SER 176 HB3 0.02 -0.02 0.24 -0.04 3.93 4.13 1s55B1 GLY 177 H 0.05 0.19 -0.09 -0.55 8.43 8.03 1s55B1 GLY 177 HA2 0.08 0.23 0.85 -0.51 4.01 4.66 1s55B1 GLY 177 HA3 0.09 0.00 0.28 -0.51 4.01 3.87 1s55B1 SER 178 H 0.21 -0.01 0.24 -0.55 8.46 8.35 1s55B1 SER 178 HA -0.02 0.14 1.08 -0.75 4.49 4.93 1s55B1 SER 178 HB2 -0.23 -0.02 0.11 -0.04 3.95 3.78 1s55B1 SER 178 HB3 -0.16 0.01 0.09 -0.04 3.93 3.83 1s55B1 HIS 179 H 0.37 -0.08 0.20 -0.55 8.41 8.35 1s55B1 HIS 179 HA -0.02 0.07 0.48 -0.75 4.63 4.40 1s55B1 HIS 179 HB2 -0.02 0.06 -0.03 -0.04 3.26 3.24 1s55B1 HIS 179 HB3 -0.02 0.04 0.13 -0.04 3.20 3.31 1s55B1 HIS 179 HD2 -0.02 0.04 0.04 -0.04 6.97 6.99 1s55B1 HIS 179 HE1 -0.01 0.05 0.07 -0.04 7.75 7.82 1s55B1 LYS 180 H 0.05 0.07 0.15 -0.55 8.42 8.14 1s55B1 LYS 180 HA 0.07 0.33 0.43 -0.75 4.32 4.39 1s55B1 LYS 180 HB2 -0.02 0.04 -0.17 -0.04 1.87 1.68 1s55B1 LYS 180 HB3 0.03 -0.04 -0.03 -0.04 1.79 1.72 1s55B1 LYS 180 HG2 -0.11 -0.01 -0.01 -0.04 1.46 1.29 1s55B1 LYS 180 HG3 -0.03 -0.07 0.12 -0.04 1.46 1.44 1s55B1 LYS 180 HD2 -0.13 -0.02 -0.09 -0.04 1.69 1.40 1s55B1 LYS 180 HD3 -0.11 0.05 -0.35 -0.04 1.68 1.23 1s55B1 LYS 180 HE2 -0.35 0.00 -0.15 -0.04 2.99 2.44 1s55B1 LYS 180 HE3 -0.55 0.02 -0.19 -0.04 2.99 2.23 1s55B1 VAL 181 H 0.05 0.55 0.36 -0.55 8.24 8.66 1s55B1 VAL 181 HA -0.01 0.17 0.81 -0.75 4.13 4.36 1s55B1 VAL 181 HB -0.00 -0.06 0.07 -0.04 2.12 2.09 1s55B1 VAL 181 HG13 0.02 0.05 -0.26 -0.04 0.97 0.74 1s55B1 VAL 181 HG23 0.03 0.02 -0.15 -0.04 0.95 0.81 1s55B1 THR 182 H -0.01 0.17 0.10 -0.55 8.28 8.00 1s55B1 THR 182 HA 0.02 0.28 1.12 -0.75 4.39 5.06 1s55B1 THR 182 HB -0.01 -0.04 0.13 -0.04 4.32 4.36 1s55B1 THR 182 HG23 0.01 0.04 -0.16 -0.04 1.22 1.07 1s55B1 LEU 183 H 0.07 0.39 0.24 -0.55 8.37 8.52 1s55B1 LEU 183 HA -0.05 -0.06 0.44 -0.75 4.35 3.93 1s55B1 LEU 183 HB2 0.34 0.02 0.14 -0.04 1.64 2.10 1s55B1 LEU 183 HB3 -0.31 -0.03 -0.00 -0.04 1.64 1.25 1s55B1 LEU 183 HG 0.05 0.02 0.02 -0.04 1.64 1.69 1s55B1 LEU 183 HD13 0.02 0.00 -0.07 -0.04 0.93 0.84 1s55B1 LEU 183 HD23 -0.10 -0.00 -0.03 -0.04 0.89 0.71 1s55B1 SER 184 H -0.07 0.05 0.22 -0.55 8.46 8.11 1s55B1 SER 184 HA 0.16 0.26 0.62 -0.75 4.49 4.78 1s55B1 SER 184 HB2 0.03 -0.03 0.06 -0.04 3.95 3.96 1s55B1 SER 184 HB3 0.02 0.14 -0.04 -0.04 3.93 4.02 1s55B1 SER 185 H -0.28 0.09 0.00 -0.55 8.46 7.73 1s55B1 SER 185 HA -0.08 0.18 1.03 -0.75 4.49 4.85 1s55B1 SER 185 HB2 -0.23 0.04 0.15 -0.04 3.95 3.86 1s55B1 SER 185 HB3 -0.14 -0.01 0.05 -0.04 3.93 3.80 1s55B1 TRP 186 H 0.12 0.23 0.11 -0.55 7.97 7.88 1s55B1 TRP 186 HA -0.08 0.23 0.91 -0.75 4.62 4.93 1s55B1 TRP 186 HB2 0.07 -0.10 -0.10 -0.04 3.23 3.06 1s55B1 TRP 186 HB3 0.09 0.10 -0.05 -0.04 3.23 3.34 1s55B1 TRP 186 HD1 0.08 -0.12 -0.35 -0.04 7.22 6.78 1s55B1 TRP 186 HE1 -0.05 0.24 -0.14 -0.04 10.20 10.21 1s55B1 TRP 186 HE3 0.16 0.01 -0.81 -0.04 7.59 6.91 1s55B1 TRP 186 HZ2 -0.14 -0.02 -0.10 -0.04 7.44 7.14 1s55B1 TRP 186 HZ3 0.20 0.08 -0.22 -0.04 7.13 7.15 1s55B1 TRP 186 HH2 0.06 0.03 -0.20 -0.04 7.19 7.04 1s55B1 TYR 187 H 0.34 0.71 0.31 -0.55 8.29 9.10 1s55B1 TYR 187 HA 0.23 0.12 0.75 -0.75 4.56 4.90 1s55B1 TYR 187 HB2 0.16 0.02 0.17 -0.04 3.06 3.36 1s55B1 TYR 187 HB3 0.10 -0.16 0.12 -0.04 2.98 3.00 1s55B1 TYR 187 HD2 0.09 0.04 -0.06 -0.04 7.15 7.18 1s55B1 TYR 187 HE2 0.02 0.06 0.04 -0.04 6.85 6.93 1s55B1 HIS 188 H 0.35 0.03 0.18 -0.55 8.41 8.43 1s55B1 HIS 188 HA 0.13 0.21 0.64 -0.75 4.63 4.86 1s55B1 HIS 188 HB2 0.07 0.04 -0.00 -0.04 3.26 3.33 1s55B1 HIS 188 HB3 0.10 0.02 -0.28 -0.04 3.20 2.99 1s55B1 HIS 188 HD2 0.05 0.03 -0.05 -0.04 6.97 6.95 1s55B1 HIS 188 HE1 0.08 0.01 -0.01 -0.04 7.75 7.78 1s55B1 ASP 189 H -0.02 -0.11 0.09 -0.55 8.40 7.82 1s55B1 ASP 189 HA -0.08 0.30 0.60 -0.75 4.63 4.69 1s55B1 ASP 189 HB2 -0.16 0.03 0.20 -0.04 2.71 2.74 1s55B1 ASP 189 HB3 -0.53 0.09 -0.19 -0.04 2.70 2.03 1s55B1 ARG 190 H -0.02 0.19 0.05 -0.55 8.46 8.12 1s55B1 ARG 190 HA -0.14 0.19 0.88 -0.75 4.34 4.51 1s55B1 ARG 190 HB2 -0.27 -0.14 -0.09 -0.04 1.90 1.37 1s55B1 ARG 190 HB3 -0.39 -0.02 0.01 -0.04 1.80 1.37 1s55B1 ARG 190 HG2 -0.31 -0.01 0.02 -0.04 1.67 1.33 1s55B1 ARG 190 HG3 -0.19 0.10 0.12 -0.04 1.67 1.65 1s55B1 ARG 190 HD2 -0.77 -0.02 -0.01 -0.04 3.22 2.38 1s55B1 ARG 190 HD3 -0.24 0.03 0.01 -0.04 3.22 2.97 1s55B1 GLY 191 H -0.21 0.15 0.12 -0.55 8.43 7.95 1s55B1 GLY 191 HA2 -0.55 0.05 0.35 -0.51 4.01 3.35 1s55B1 GLY 191 HA3 -0.58 -0.05 0.45 -0.51 4.01 3.33 1s55B1 TRP 192 H -0.43 0.06 0.22 -0.55 7.97 7.27 1s55B1 TRP 192 HA 0.01 0.14 0.53 -0.75 4.62 4.55 1s55B1 TRP 192 HB2 0.17 0.04 -0.04 -0.04 3.23 3.36 1s55B1 TRP 192 HB3 -0.06 0.02 0.04 -0.04 3.23 3.20 1s55B1 TRP 192 HD1 0.08 0.08 -0.14 -0.04 7.22 7.20 1s55B1 TRP 192 HE1 0.03 -0.03 -0.06 -0.04 10.20 10.10 1s55B1 TRP 192 HE3 -0.02 0.14 -0.25 -0.04 7.59 7.42 1s55B1 TRP 192 HZ2 -0.00 -0.01 -0.03 -0.04 7.44 7.36 1s55B1 TRP 192 HZ3 -0.02 0.03 -0.09 -0.04 7.13 7.01 1s55B1 TRP 192 HH2 -0.01 0.00 -0.04 -0.04 7.19 7.10 1s55B1 ALA 193 H 0.13 0.27 -0.01 -0.55 8.40 8.25 1s55B1 ALA 193 HA 0.27 0.37 0.50 -0.75 4.34 4.74 1s55B1 ALA 193 HB3 0.18 -0.11 -0.01 -0.04 1.41 1.42 1s55B1 LYS 194 H 0.22 0.59 0.43 -0.55 8.42 9.11 1s55B1 LYS 194 HA 0.14 0.24 0.53 -0.75 4.32 4.48 1s55B1 LYS 194 HB2 0.32 -0.08 0.06 -0.04 1.87 2.13 1s55B1 LYS 194 HB3 0.18 0.13 -0.21 -0.04 1.79 1.85 1s55B1 LYS 194 HG2 0.25 0.25 -0.02 -0.04 1.46 1.89 1s55B1 LYS 194 HG3 0.33 -0.15 -0.18 -0.04 1.46 1.42 1s55B1 LYS 194 HD2 0.02 -0.05 -0.11 -0.04 1.69 1.51 1s55B1 LYS 194 HD3 0.09 0.03 -0.11 -0.04 1.68 1.64 1s55B1 LYS 194 HE2 -0.14 -0.07 -0.10 -0.04 2.99 2.63 1s55B1 LYS 194 HE3 -0.20 -0.05 -0.07 -0.04 2.99 2.64 1s55B1 ILE 195 H 0.18 0.32 0.25 -0.55 8.25 8.45 1s55B1 ILE 195 HA 0.11 0.11 0.62 -0.75 4.18 4.26 1s55B1 ILE 195 HB 0.12 0.08 -0.13 -0.04 1.89 1.93 1s55B1 ILE 195 HG12 -0.02 0.03 -0.04 -0.04 1.49 1.42 1s55B1 ILE 195 HG13 0.00 0.10 0.26 -0.04 1.21 1.53 1s55B1 ILE 195 HG23 0.16 0.01 -0.06 -0.04 0.93 0.99 1s55B1 ILE 195 HD13 -0.01 -0.06 -0.31 -0.04 0.88 0.45 1s55B1 SER 196 H -0.31 0.57 0.35 -0.55 8.46 8.53 1s55B1 SER 196 HA -0.19 0.11 0.82 -0.75 4.49 4.47 1s55B1 SER 196 HB2 -0.67 0.08 -0.07 -0.04 3.95 3.25 1s55B1 SER 196 HB3 -1.69 -0.04 0.14 -0.04 3.93 2.30 1s55B1 ASN 197 H -0.09 0.20 0.13 -0.55 8.53 8.23 1s55B1 ASN 197 HA -0.03 0.03 0.37 -0.75 4.76 4.37 1s55B1 ASN 197 HB2 -0.05 -0.01 -0.14 -0.04 2.88 2.64 1s55B1 ASN 197 HB3 -0.03 0.15 0.23 -0.04 2.79 3.10 1s55B1 ASN 197 HD21 0.01 0.07 0.06 -0.04 7.03 7.12 1s55B1 ASN 197 HD22 -0.01 -0.03 0.08 -0.04 7.74 7.74 1s55B1 MET 198 H -0.07 0.04 -0.93 -0.55 8.47 6.96 1s55B1 MET 198 HA -0.03 0.14 0.82 -0.75 4.52 4.69 1s55B1 MET 198 HB2 -0.03 -0.04 -0.02 -0.04 2.15 2.02 1s55B1 MET 198 HB3 -0.04 0.07 -0.03 -0.04 2.03 1.98 1s55B1 MET 198 HG2 0.02 -0.07 -0.11 -0.04 2.63 2.43 1s55B1 MET 198 HG3 0.02 0.13 0.00 -0.04 2.56 2.67 1s55B1 MET 198 HE3 -0.18 0.02 -0.27 -0.04 2.10 1.62 1s55B1 THR 199 H -0.04 0.53 0.25 -0.55 8.28 8.47 1s55B1 THR 199 HA -0.03 0.18 0.99 -0.75 4.39 4.77 1s55B1 THR 199 HB -0.03 0.02 -0.04 -0.04 4.32 4.23 1s55B1 THR 199 HG23 -0.02 0.01 -0.22 -0.04 1.22 0.95 1s55B1 LEU 200 H -0.09 0.19 0.14 -0.55 8.37 8.07 1s55B1 LEU 200 HA -0.03 0.32 0.87 -0.75 4.35 4.76 1s55B1 LEU 200 HB2 -0.08 0.03 -0.06 -0.04 1.64 1.48 1s55B1 LEU 200 HB3 -0.15 -0.00 0.04 -0.04 1.64 1.48 1s55B1 LEU 200 HG -0.00 0.05 -0.19 -0.04 1.64 1.46 1s55B1 LEU 200 HD13 0.10 0.01 -0.21 -0.04 0.93 0.79 1s55B1 LEU 200 HD23 0.10 -0.06 -0.16 -0.04 0.89 0.72 1s55B1 SER 201 H 0.00 0.41 0.11 -0.55 8.46 8.44 1s55B1 SER 201 HA -0.01 0.16 0.89 -0.75 4.49 4.77 1s55B1 SER 201 HB2 -0.02 0.02 -0.13 -0.04 3.95 3.78 1s55B1 SER 201 HB3 -0.01 0.05 0.13 -0.04 3.93 4.06 1s55B1 ASN 202 H 0.02 0.16 0.02 -0.55 8.53 8.19 1s55B1 ASN 202 HA 0.06 0.17 0.47 -0.75 4.76 4.71 1s55B1 ASN 202 HB2 0.02 0.15 -0.05 -0.04 2.88 2.96 1s55B1 ASN 202 HB3 0.02 0.00 0.22 -0.04 2.79 2.99 1s55B1 ASN 202 HD21 -0.00 -0.00 -0.03 -0.04 7.03 6.95 1s55B1 ASN 202 HD22 0.00 0.05 -0.15 -0.04 7.74 7.59 1s55B1 GLY 203 H 0.22 -0.01 -0.10 -0.55 8.43 7.99 1s55B1 GLY 203 HA2 0.52 -0.07 0.18 -0.51 4.01 4.13 1s55B1 GLY 203 HA3 0.28 0.31 0.67 -0.51 4.01 4.76 1s55B1 LYS 204 H 0.07 -0.14 -0.47 -0.55 8.42 7.32 1s55B1 LYS 204 HA -0.00 0.31 0.86 -0.75 4.32 4.74 1s55B1 LYS 204 HB2 0.00 0.09 0.09 -0.04 1.87 2.02 1s55B1 LYS 204 HB3 -0.02 -0.04 -0.10 -0.04 1.79 1.59 1s55B1 LYS 204 HG2 0.01 0.11 -0.47 -0.04 1.46 1.07 1s55B1 LYS 204 HG3 -0.01 -0.02 -0.11 -0.04 1.46 1.29 1s55B1 LYS 204 HD2 -0.03 -0.07 -0.19 -0.04 1.69 1.36 1s55B1 LYS 204 HD3 -0.03 0.08 -0.18 -0.04 1.68 1.50 1s55B1 LYS 204 HE2 -0.03 -0.02 -0.12 -0.04 2.99 2.79 1s55B1 LYS 204 HE3 -0.04 -0.05 -0.16 -0.04 2.99 2.70 1s55B1 LEU 205 H 0.02 0.91 0.21 -0.55 8.37 8.96 1s55B1 LEU 205 HA -0.03 0.12 0.61 -0.75 4.35 4.30 1s55B1 LEU 205 HB2 0.04 -0.03 0.01 -0.04 1.64 1.62 1s55B1 LEU 205 HB3 0.02 -0.02 0.20 -0.04 1.64 1.80 1s55B1 LEU 205 HG -0.08 0.02 -0.29 -0.04 1.64 1.24 1s55B1 LEU 205 HD13 -0.11 0.02 -0.17 -0.04 0.93 0.63 1s55B1 LEU 205 HD23 -0.14 -0.01 -0.18 -0.04 0.89 0.52 1s55B1 ARG 206 H -0.04 0.82 0.41 -0.55 8.46 9.09 1s55B1 ARG 206 HA -0.07 0.21 0.70 -0.75 4.34 4.43 1s55B1 ARG 206 HB2 -0.04 0.01 -0.01 -0.04 1.90 1.82 1s55B1 ARG 206 HB3 -0.04 -0.09 0.12 -0.04 1.80 1.74 1s55B1 ARG 206 HG2 -0.05 -0.05 -0.31 -0.04 1.67 1.23 1s55B1 ARG 206 HG3 -0.05 0.18 -0.14 -0.04 1.67 1.62 1s55B1 ARG 206 HD2 -0.03 -0.06 -0.09 -0.04 3.22 3.00 1s55B1 ARG 206 HD3 -0.03 -0.02 -0.06 -0.04 3.22 3.07 1s55B1 VAL 207 H -0.11 0.78 0.24 -0.55 8.24 8.60 1s55B1 VAL 207 HA -0.15 0.06 0.58 -0.75 4.13 3.87 1s55B1 VAL 207 HB -0.15 0.04 0.03 -0.04 2.12 2.00 1s55B1 VAL 207 HG13 -0.29 -0.12 -0.32 -0.04 0.97 0.20 1s55B1 VAL 207 HG23 -0.30 0.04 -0.14 -0.04 0.95 0.51 1s55B1 ASN 208 H -0.04 0.26 0.13 -0.55 8.53 8.34 1s55B1 ASN 208 HA -0.03 0.09 0.87 -0.75 4.76 4.93 1s55B1 ASN 208 HB2 -0.01 0.35 0.23 -0.04 2.88 3.41 1s55B1 ASN 208 HB3 -0.01 -0.06 0.24 -0.04 2.79 2.91 1s55B1 ASN 208 HD21 -0.03 -0.02 -0.16 -0.04 7.03 6.78 1s55B1 ASN 208 HD22 -0.03 -0.01 -0.13 -0.04 7.74 7.53 1s55B1 GLN 209 H -0.01 0.12 -0.40 -0.55 8.47 7.64 1s55B1 GLN 209 HA 0.03 -0.02 0.48 -0.75 4.36 4.10 1s55B1 GLN 209 HB2 0.05 0.20 0.06 -0.04 2.15 2.42 1s55B1 GLN 209 HB3 0.13 -0.07 -0.09 -0.04 2.02 1.95 1s55B1 GLN 209 HG2 0.11 0.20 -0.20 -0.04 2.40 2.47 1s55B1 GLN 209 HG3 0.05 -0.07 0.07 -0.04 2.39 2.40 1s55B1 GLN 209 HE21 0.04 0.05 0.03 -0.04 6.97 7.04 1s55B1 GLN 209 HE22 0.04 0.01 0.01 -0.04 7.69 7.71 1s55B1 ASP 210 H 0.02 0.07 0.16 -0.55 8.40 8.10 1s55B1 ASP 210 HA 0.00 0.24 0.55 -0.75 4.63 4.67 1s55B1 ASP 210 HB2 -0.01 0.01 0.17 -0.04 2.71 2.84 1s55B1 ASP 210 HB3 -0.05 0.02 0.19 -0.04 2.70 2.82 1s55B1 GLY 211 H -0.07 0.44 0.40 -0.55 8.43 8.65 1s55B1 GLY 211 HA2 -0.16 -0.23 0.47 -0.51 4.01 3.59 1s55B1 GLY 211 HA3 0.03 0.27 0.85 -0.51 4.01 4.64 1s55B1 PHE 212 H 0.13 0.59 0.27 -0.55 8.34 8.78 1s55B1 PHE 212 HA -0.07 0.20 1.01 -0.75 4.62 5.01 1s55B1 PHE 212 HB2 0.05 -0.08 0.14 -0.04 3.15 3.22 1s55B1 PHE 212 HB3 -0.99 0.04 -0.05 -0.04 3.06 2.02 1s55B1 PHE 212 HD2 -0.13 0.05 -0.30 -0.04 7.28 6.85 1s55B1 PHE 212 HE2 0.03 0.04 -0.03 -0.04 7.38 7.39 1s55B1 PHE 212 HZ 0.04 -0.03 0.00 -0.04 7.32 7.30 1s55B1 TYR 213 H 0.19 0.63 0.41 -0.55 8.29 8.97 1s55B1 TYR 213 HA 0.06 0.22 1.11 -0.75 4.56 5.20 1s55B1 TYR 213 HB2 -0.01 -0.01 -0.04 -0.04 3.06 2.96 1s55B1 TYR 213 HB3 -0.01 -0.03 -0.17 -0.04 2.98 2.72 1s55B1 TYR 213 HD2 0.01 -0.02 -0.44 -0.04 7.15 6.67 1s55B1 TYR 213 HE2 0.01 0.03 -0.29 -0.04 6.85 6.56 1s55B1 TYR 214 H -0.12 0.54 0.32 -0.55 8.29 8.48 1s55B1 TYR 214 HA 0.14 0.20 1.05 -0.75 4.56 5.19 1s55B1 TYR 214 HB2 -0.07 -0.03 0.08 -0.04 3.06 3.00 1s55B1 TYR 214 HB3 -1.08 -0.01 0.19 -0.04 2.98 2.04 1s55B1 TYR 214 HD2 0.16 -0.05 -0.23 -0.04 7.15 7.00 1s55B1 TYR 214 HE2 0.15 -0.04 -0.16 -0.04 6.85 6.75 1s55B1 LEU 215 H -0.14 0.58 0.38 -0.55 8.37 8.65 1s55B1 LEU 215 HA -0.09 0.29 1.04 -0.75 4.35 4.84 1s55B1 LEU 215 HB2 -0.01 -0.06 0.03 -0.04 1.64 1.56 1s55B1 LEU 215 HB3 -0.09 0.03 0.05 -0.04 1.64 1.59 1s55B1 LEU 215 HG 0.14 0.04 -0.10 -0.04 1.64 1.68 1s55B1 LEU 215 HD13 -0.36 -0.00 -0.11 -0.04 0.93 0.41 1s55B1 LEU 215 HD23 -0.04 0.00 -0.23 -0.04 0.89 0.58 1s55B1 TYR 216 H -0.24 0.59 0.41 -0.55 8.29 8.50 1s55B1 TYR 216 HA -0.00 0.26 0.81 -0.75 4.56 4.88 1s55B1 TYR 216 HB2 0.21 0.02 0.09 -0.04 3.06 3.33 1s55B1 TYR 216 HB3 0.12 0.02 -0.15 -0.04 2.98 2.93 1s55B1 TYR 216 HD2 0.36 0.03 -0.36 -0.04 7.15 7.15 1s55B1 TYR 216 HE2 0.53 0.01 -0.23 -0.04 6.85 7.12 1s55B1 ALA 217 H 0.20 0.58 0.36 -0.55 8.40 8.99 1s55B1 ALA 217 HA 0.15 0.16 0.89 -0.75 4.34 4.78 1s55B1 ALA 217 HB3 0.00 -0.00 -0.04 -0.04 1.41 1.32 1s55B1 ASN 218 H -0.22 0.69 0.31 -0.55 8.53 8.76 1s55B1 ASN 218 HA -0.09 0.32 1.13 -0.75 4.76 5.35 1s55B1 ASN 218 HB2 -0.25 -0.08 -0.05 -0.04 2.88 2.46 1s55B1 ASN 218 HB3 -1.15 -0.01 0.06 -0.04 2.79 1.65 1s55B1 ASN 218 HD21 0.06 -0.12 -0.05 -0.04 7.03 6.88 1s55B1 ASN 218 HD22 -0.09 0.15 -0.10 -0.04 7.74 7.66 1s55B1 ILE 219 H -0.13 0.65 0.33 -0.55 8.25 8.55 1s55B1 ILE 219 HA -0.16 0.14 1.13 -0.75 4.18 4.54 1s55B1 ILE 219 HB -0.16 -0.07 0.05 -0.04 1.89 1.67 1s55B1 ILE 219 HG12 -0.05 -0.05 -0.34 -0.04 1.49 1.01 1s55B1 ILE 219 HG13 -0.03 -0.02 -0.14 -0.04 1.21 0.98 1s55B1 ILE 219 HG23 -0.55 0.02 -0.14 -0.04 0.93 0.22 1s55B1 ILE 219 HD13 0.06 0.07 -0.15 -0.04 0.88 0.82 1s55B1 CYS 220 H -0.19 0.18 0.12 -0.55 8.50 8.05 1s55B1 CYS 220 HA -0.30 0.16 1.12 -0.75 4.58 4.80 1s55B1 CYS 220 HB2 0.06 -0.08 0.04 -0.04 2.97 2.95 1s55B1 CYS 220 HB3 0.11 0.02 -0.00 -0.04 2.97 3.06 1s55B1 PHE 221 H -0.27 0.75 0.43 -0.55 8.34 8.70 1s55B1 PHE 221 HA 0.07 0.29 0.87 -0.75 4.62 5.10 1s55B1 PHE 221 HB2 0.17 -0.03 0.06 -0.04 3.15 3.31 1s55B1 PHE 221 HB3 0.23 0.01 -0.05 -0.04 3.06 3.21 1s55B1 PHE 221 HD2 -0.02 0.04 -0.18 -0.04 7.28 7.08 1s55B1 PHE 221 HE2 -0.03 0.09 -0.20 -0.04 7.38 7.21 1s55B1 PHE 221 HZ -0.02 0.06 -0.07 -0.04 7.32 7.24 1s55B1 ARG 222 H 0.35 0.81 0.32 -0.55 8.46 9.39 1s55B1 ARG 222 HA -0.15 0.16 0.70 -0.75 4.34 4.29 1s55B1 ARG 222 HB2 0.05 0.05 0.22 -0.04 1.90 2.18 1s55B1 ARG 222 HB3 0.43 -0.07 -0.24 -0.04 1.80 1.87 1s55B1 ARG 222 HG2 0.22 0.01 -0.35 -0.04 1.67 1.51 1s55B1 ARG 222 HG3 0.39 -0.08 -0.09 -0.04 1.67 1.85 1s55B1 ARG 222 HD2 0.26 -0.14 -0.20 -0.04 3.22 3.10 1s55B1 ARG 222 HD3 0.22 0.29 -0.10 -0.04 3.22 3.59 1s55B1 HIS 223 H -0.44 0.44 0.33 -0.55 8.41 8.19 1s55B1 HIS 223 HA 0.09 0.12 0.69 -0.75 4.63 4.78 1s55B1 HIS 223 HB2 0.31 0.10 -0.21 -0.04 3.26 3.42 1s55B1 HIS 223 HB3 -0.01 -0.09 -0.07 -0.04 3.20 2.99 1s55B1 HIS 223 HD2 0.15 -0.01 0.02 -0.04 6.97 7.08 1s55B1 HIS 223 HE1 0.11 -0.00 -0.23 -0.04 7.75 7.58 1s55B1 HIS 224 H -0.40 0.22 0.18 -0.55 8.41 7.86 1s55B1 HIS 224 HA 0.02 0.35 1.01 -0.75 4.63 5.25 1s55B1 HIS 224 HB2 -0.08 0.00 0.15 -0.04 3.26 3.30 1s55B1 HIS 224 HB3 -0.03 -0.14 0.05 -0.04 3.20 3.04 1s55B1 HIS 224 HD2 0.11 0.02 -0.06 -0.04 6.97 7.00 1s55B1 HIS 224 HE1 -0.05 -0.05 -0.02 -0.04 7.75 7.58 1s55B1 GLU 225 H 0.14 0.32 0.14 -0.55 8.60 8.66 1s55B1 GLU 225 HA 0.23 0.16 0.24 -0.75 4.29 4.17 1s55B1 GLU 225 HB2 0.15 0.23 0.06 -0.04 2.09 2.49 1s55B1 GLU 225 HB3 0.11 -0.10 0.08 -0.04 1.99 2.04 1s55B1 GLU 225 HG2 0.09 -0.00 -0.07 -0.04 2.34 2.31 1s55B1 GLU 225 HG3 0.09 -0.06 -0.25 -0.04 2.34 2.08 1s55B1 THR 226 H 0.08 0.04 -0.29 -0.55 8.28 7.56 1s55B1 THR 226 HA 0.04 0.03 0.32 -0.75 4.39 4.03 1s55B1 THR 226 HB -0.01 0.01 -0.03 -0.04 4.32 4.25 1s55B1 THR 226 HG23 0.00 0.00 -0.01 -0.04 1.22 1.17 1s55B1 SER 227 H -0.02 0.32 -0.39 -0.55 8.46 7.82 1s55B1 SER 227 HA 0.04 0.02 0.51 -0.75 4.49 4.30 1s55B1 SER 227 HB2 -0.12 0.13 0.24 -0.04 3.95 4.15 1s55B1 SER 227 HB3 0.07 -0.01 0.11 -0.04 3.93 4.07 1s55B1 GLY 228 H 0.06 0.42 -0.02 -0.55 8.43 8.34 1s55B1 GLY 228 HA2 0.13 0.20 0.82 -0.51 4.01 4.65 1s55B1 GLY 228 HA3 0.08 0.01 0.28 -0.51 4.01 3.87 1s55B1 SER 229 H 0.06 0.16 0.14 -0.55 8.46 8.27 1s55B1 SER 229 HA 0.04 -0.02 0.30 -0.75 4.49 4.05 1s55B1 SER 229 HB2 0.04 0.25 0.03 -0.04 3.95 4.23 1s55B1 SER 229 HB3 0.03 -0.04 0.22 -0.04 3.93 4.10 1s55B1 VAL 230 H 0.07 0.17 -0.20 -0.55 8.24 7.73 1s55B1 VAL 230 HA 0.04 0.14 0.67 -0.75 4.13 4.22 1s55B1 VAL 230 HB 0.06 0.01 -0.12 -0.04 2.12 2.03 1s55B1 VAL 230 HG13 0.06 0.05 -0.26 -0.04 0.97 0.77 1s55B1 VAL 230 HG23 0.14 -0.07 -0.26 -0.04 0.95 0.72 1s55B1 PRO 231 HA -0.00 -0.05 0.46 -0.51 4.44 4.34 1s55B1 PRO 231 HB2 -0.02 0.04 0.13 -0.04 2.28 2.39 1s55B1 PRO 231 HB3 -0.01 -0.05 0.07 -0.04 2.02 1.99 1s55B1 PRO 231 HG2 0.00 0.04 0.06 -0.04 2.03 2.09 1s55B1 PRO 231 HG3 0.01 0.03 -0.00 -0.04 2.03 2.02 1s55B1 PRO 231 HD2 0.01 0.12 0.17 -0.04 3.68 3.94 1s55B1 PRO 231 HD3 0.02 0.18 0.08 -0.04 3.65 3.89 1s55B1 THR 232 H -0.03 0.16 -0.08 -0.55 8.28 7.78 1s55B1 THR 232 HA -0.14 0.09 0.34 -0.75 4.39 3.92 1s55B1 THR 232 HB -0.21 -0.03 0.03 -0.04 4.32 4.06 1s55B1 THR 232 HG23 -0.35 0.03 -0.18 -0.04 1.22 0.68 1s55B1 ASP 233 H -0.05 0.11 0.00 -0.55 8.40 7.92 1s55B1 ASP 233 HA -0.01 0.11 0.68 -0.75 4.63 4.65 1s55B1 ASP 233 HB2 0.02 0.05 -0.03 -0.04 2.71 2.71 1s55B1 ASP 233 HB3 0.00 0.06 0.05 -0.04 2.70 2.78 1s55B1 TYR 234 H 0.03 0.10 0.14 -0.55 8.29 8.01 1s55B1 TYR 234 HA -0.15 0.23 0.87 -0.75 4.56 4.75 1s55B1 TYR 234 HB2 -0.09 0.02 -0.02 -0.04 3.06 2.93 1s55B1 TYR 234 HB3 -0.10 -0.03 0.10 -0.04 2.98 2.91 1s55B1 TYR 234 HD2 -0.11 0.00 -0.04 -0.04 7.15 6.96 1s55B1 TYR 234 HE2 -0.10 -0.01 -0.07 -0.04 6.85 6.63 1s55B1 LEU 235 H -0.60 0.46 0.28 -0.55 8.37 7.97 1s55B1 LEU 235 HA -0.55 0.17 0.80 -0.75 4.35 4.01 1s55B1 LEU 235 HB2 -0.74 0.02 -0.04 -0.04 1.64 0.84 1s55B1 LEU 235 HB3 -0.66 0.02 -0.09 -0.04 1.64 0.87 1s55B1 LEU 235 HG -0.34 -0.16 -0.56 -0.04 1.64 0.54 1s55B1 LEU 235 HD13 -0.55 0.01 -0.17 -0.04 0.93 0.19 1s55B1 LEU 235 HD23 -0.27 0.07 0.04 -0.04 0.89 0.68 1s55B1 GLN 236 H -0.48 0.25 0.04 -0.55 8.47 7.73 1s55B1 GLN 236 HA -0.43 0.19 0.90 -0.75 4.36 4.28 1s55B1 GLN 236 HB2 -0.28 -0.01 0.12 -0.04 2.15 1.94 1s55B1 GLN 236 HB3 -0.19 0.01 -0.01 -0.04 2.02 1.78 1s55B1 GLN 236 HG2 -0.23 0.04 -0.05 -0.04 2.40 2.11 1s55B1 GLN 236 HG3 -0.59 -0.04 -0.27 -0.04 2.39 1.46 1s55B1 GLN 236 HE21 0.00 0.00 -0.06 -0.04 6.97 6.88 1s55B1 GLN 236 HE22 -0.06 0.01 -0.09 -0.04 7.69 7.51 1s55B1 LEU 237 H -0.48 0.62 0.12 -0.55 8.37 8.08 1s55B1 LEU 237 HA -0.70 0.14 0.70 -0.75 4.35 3.74 1s55B1 LEU 237 HB2 -0.36 -0.02 0.14 -0.04 1.64 1.36 1s55B1 LEU 237 HB3 -1.45 0.07 -0.04 -0.04 1.64 0.19 1s55B1 LEU 237 HG -0.81 -0.06 -0.16 -0.04 1.64 0.57 1s55B1 LEU 237 HD13 -0.99 0.01 -0.17 -0.04 0.93 -0.27 1s55B1 LEU 237 HD23 -0.91 0.03 -0.25 -0.04 0.89 -0.28 1s55B1 MET 238 H -0.15 0.18 0.22 -0.55 8.47 8.18 1s55B1 MET 238 HA -0.10 0.27 1.18 -0.75 4.52 5.11 1s55B1 MET 238 HB2 0.03 -0.07 -0.04 -0.04 2.15 2.03 1s55B1 MET 238 HB3 -0.45 0.07 0.02 -0.04 2.03 1.63 1s55B1 MET 238 HG2 -0.12 -0.09 -0.57 -0.04 2.63 1.81 1s55B1 MET 238 HG3 0.01 -0.00 -0.17 -0.04 2.56 2.36 1s55B1 MET 238 HE3 -0.11 0.01 -0.15 -0.04 2.10 1.81 1s55B1 VAL 239 H -0.32 0.68 0.43 -0.55 8.24 8.48 1s55B1 VAL 239 HA 0.01 0.29 1.04 -0.75 4.13 4.72 1s55B1 VAL 239 HB 0.03 0.01 -0.17 -0.04 2.12 1.95 1s55B1 VAL 239 HG13 -0.06 0.02 -0.18 -0.04 0.97 0.71 1s55B1 VAL 239 HG23 -0.01 -0.00 -0.14 -0.04 0.95 0.76 1s55B1 TYR 240 H 0.12 0.61 0.38 -0.55 8.29 8.86 1s55B1 TYR 240 HA -0.02 0.27 1.04 -0.75 4.56 5.09 1s55B1 TYR 240 HB2 -0.03 -0.07 0.09 -0.04 3.06 3.01 1s55B1 TYR 240 HB3 -0.03 -0.01 -0.01 -0.04 2.98 2.89 1s55B1 TYR 240 HD2 -0.00 0.12 -0.20 -0.04 7.15 7.03 1s55B1 TYR 240 HE2 -0.00 -0.03 -0.19 -0.04 6.85 6.59 1s55B1 VAL 241 H 0.01 0.64 0.26 -0.55 8.24 8.60 1s55B1 VAL 241 HA -0.12 0.28 0.97 -0.75 4.13 4.50 1s55B1 VAL 241 HB -0.11 -0.15 0.23 -0.04 2.12 2.05 1s55B1 VAL 241 HG13 -0.17 0.02 -0.09 -0.04 0.97 0.70 1s55B1 VAL 241 HG23 -0.07 0.01 -0.17 -0.04 0.95 0.68 1s55B1 VAL 242 H -0.08 0.48 0.20 -0.55 8.24 8.29 1s55B1 VAL 242 HA -0.06 0.13 0.87 -0.75 4.13 4.32 1s55B1 VAL 242 HB -0.07 0.00 -0.09 -0.04 2.12 1.92 1s55B1 VAL 242 HG13 -0.07 0.02 -0.25 -0.04 0.97 0.63 1s55B1 VAL 242 HG23 -0.03 0.01 -0.24 -0.04 0.95 0.65 1s55B1 LYS 243 H -0.05 0.54 0.33 -0.55 8.42 8.68 1s55B1 LYS 243 HA -0.09 0.37 1.18 -0.75 4.32 5.02 1s55B1 LYS 243 HB2 -0.14 -0.07 -0.02 -0.04 1.87 1.60 1s55B1 LYS 243 HB3 -0.05 0.01 0.16 -0.04 1.79 1.88 1s55B1 LYS 243 HG2 -0.08 0.19 0.12 -0.04 1.46 1.65 1s55B1 LYS 243 HG3 -0.10 -0.09 -0.02 -0.04 1.46 1.21 1s55B1 LYS 243 HD2 0.00 0.06 -0.41 -0.04 1.69 1.29 1s55B1 LYS 243 HD3 -0.03 -0.04 -0.14 -0.04 1.68 1.42 1s55B1 LYS 243 HE2 -0.02 -0.00 -0.03 -0.04 2.99 2.91 1s55B1 LYS 243 HE3 0.02 -0.02 -0.06 -0.04 2.99 2.89 1s55B1 THR 244 H -0.07 0.55 0.35 -0.55 8.28 8.56 1s55B1 THR 244 HA -0.06 0.34 0.84 -0.75 4.39 4.75 1s55B1 THR 244 HB -0.07 -0.07 -0.11 -0.04 4.32 4.03 1s55B1 THR 244 HG23 -0.05 -0.02 -0.13 -0.04 1.22 0.98 1s55B1 SER 245 H -0.04 0.34 0.22 -0.55 8.46 8.44 1s55B1 SER 245 HA -0.04 0.07 0.49 -0.75 4.49 4.26 1s55B1 SER 245 HB2 -0.03 -0.02 -0.18 -0.04 3.95 3.68 1s55B1 SER 245 HB3 -0.01 0.37 -0.18 -0.04 3.93 4.07 1s55B1 ILE 246 H -0.02 0.06 0.05 -0.55 8.25 7.78 1s55B1 ILE 246 HA -0.02 0.07 0.51 -0.75 4.18 3.98 1s55B1 ILE 246 HB -0.02 -0.15 0.18 -0.04 1.89 1.86 1s55B1 ILE 246 HG12 -0.02 0.02 0.05 -0.04 1.49 1.49 1s55B1 ILE 246 HG13 -0.02 -0.01 0.03 -0.04 1.21 1.18 1s55B1 ILE 246 HG23 -0.01 -0.00 -0.06 -0.04 0.93 0.81 1s55B1 ILE 246 HD13 -0.02 0.01 -0.05 -0.04 0.88 0.79 1s55B1 LYS 247 H -0.01 0.00 0.04 -0.55 8.42 7.90 1s55B1 LYS 247 HA -0.00 0.09 0.49 -0.75 4.32 4.14 1s55B1 LYS 247 HB2 0.00 -0.02 0.09 -0.04 1.87 1.89 1s55B1 LYS 247 HB3 -0.01 0.01 0.07 -0.04 1.79 1.82 1s55B1 LYS 247 HG2 -0.01 -0.07 0.02 -0.04 1.46 1.36 1s55B1 LYS 247 HG3 -0.00 0.06 -0.28 -0.04 1.46 1.20 1s55B1 LYS 247 HD2 -0.00 0.01 -0.03 -0.04 1.69 1.62 1s55B1 LYS 247 HD3 -0.01 -0.00 -0.00 -0.04 1.68 1.63 1s55B1 LYS 247 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.92 1s55B1 LYS 247 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.92 1s55B1 ILE 248 H 0.02 0.06 0.07 -0.55 8.25 7.85 1s55B1 ILE 248 HA 0.07 -0.02 0.28 -0.75 4.18 3.76 1s55B1 ILE 248 HB 0.04 -0.06 -0.02 -0.04 1.89 1.81 1s55B1 ILE 248 HG12 0.19 0.10 0.06 -0.04 1.49 1.80 1s55B1 ILE 248 HG13 0.25 -0.01 0.00 -0.04 1.21 1.41 1s55B1 ILE 248 HG23 0.01 -0.04 -0.34 -0.04 0.93 0.53 1s55B1 ILE 248 HD13 0.01 -0.01 -0.03 -0.04 0.88 0.81 1s55B1 PRO 249 HA -0.04 -0.05 0.55 -0.51 4.44 4.39 1s55B1 PRO 249 HB2 -0.04 -0.10 0.00 -0.04 2.28 2.10 1s55B1 PRO 249 HB3 -0.03 0.40 0.11 -0.04 2.02 2.47 1s55B1 PRO 249 HG2 -0.03 -0.10 0.03 -0.04 2.03 1.89 1s55B1 PRO 249 HG3 -0.02 0.01 0.05 -0.04 2.03 2.03 1s55B1 PRO 249 HD2 0.01 -0.05 0.08 -0.04 3.68 3.68 1s55B1 PRO 249 HD3 -0.00 0.06 -0.19 -0.04 3.65 3.47 1s55B1 SER 250 H -0.07 0.00 -0.13 -0.55 8.46 7.73 1s55B1 SER 250 HA -0.14 -0.03 0.38 -0.75 4.49 3.94 1s55B1 SER 250 HB2 -0.22 0.05 -0.00 -0.04 3.95 3.74 1s55B1 SER 250 HB3 -0.09 -0.04 0.07 -0.04 3.93 3.83 1s55B1 SER 251 H -0.19 0.00 0.16 -0.55 8.46 7.89 1s55B1 SER 251 HA -0.17 0.22 0.41 -0.75 4.49 4.19 1s55B1 SER 251 HB2 -0.13 -0.06 0.08 -0.04 3.95 3.79 1s55B1 SER 251 HB3 -0.11 -0.05 -0.09 -0.04 3.93 3.64 1s55B1 HIS 252 H -0.06 0.46 0.30 -0.55 8.41 8.56 1s55B1 HIS 252 HA -0.03 0.09 0.89 -0.75 4.63 4.83 1s55B1 HIS 252 HB2 -0.04 0.05 0.15 -0.04 3.26 3.38 1s55B1 HIS 252 HB3 -0.02 0.01 -0.02 -0.04 3.20 3.12 1s55B1 HIS 252 HD2 -0.03 0.05 -0.06 -0.04 6.97 6.88 1s55B1 HIS 252 HE1 -0.01 -0.08 -0.08 -0.04 7.75 7.53 1s55B1 ASN 253 H 0.07 0.14 0.06 -0.55 8.53 8.26 1s55B1 ASN 253 HA 0.01 0.04 0.47 -0.75 4.76 4.52 1s55B1 ASN 253 HB2 0.07 0.00 0.05 -0.04 2.88 2.96 1s55B1 ASN 253 HB3 0.09 0.02 -0.18 -0.04 2.79 2.68 1s55B1 ASN 253 HD21 -0.01 -0.00 -0.08 -0.04 7.03 6.90 1s55B1 ASN 253 HD22 0.08 0.01 -0.05 -0.04 7.74 7.74 1s55B1 LEU 254 H -0.08 0.73 0.47 -0.55 8.37 8.94 1s55B1 LEU 254 HA -0.07 0.11 0.72 -0.75 4.35 4.35 1s55B1 LEU 254 HB2 -0.39 0.05 0.16 -0.04 1.64 1.41 1s55B1 LEU 254 HB3 -1.20 -0.06 0.00 -0.04 1.64 0.34 1s55B1 LEU 254 HG -0.22 0.07 0.01 -0.04 1.64 1.46 1s55B1 LEU 254 HD13 -0.46 -0.01 -0.14 -0.04 0.93 0.28 1s55B1 LEU 254 HD23 -0.34 -0.01 -0.04 -0.04 0.89 0.47 1s55B1 MET 255 H -0.04 0.26 0.27 -0.55 8.47 8.41 1s55B1 MET 255 HA 0.09 0.20 0.78 -0.75 4.52 4.84 1s55B1 MET 255 HB2 0.01 -0.08 -0.08 -0.04 2.15 1.97 1s55B1 MET 255 HB3 0.08 0.04 -0.02 -0.04 2.03 2.08 1s55B1 MET 255 HG2 0.35 0.17 -0.22 -0.04 2.63 2.88 1s55B1 MET 255 HG3 0.02 -0.10 -0.51 -0.04 2.56 1.92 1s55B1 MET 255 HE3 -0.03 0.00 -0.31 -0.04 2.10 1.73 1s55B1 LYS 256 H 0.03 0.30 0.20 -0.55 8.42 8.40 1s55B1 LYS 256 HA -0.12 0.29 1.02 -0.75 4.32 4.76 1s55B1 LYS 256 HB2 0.07 -0.03 -0.13 -0.04 1.87 1.74 1s55B1 LYS 256 HB3 0.01 -0.01 0.04 -0.04 1.79 1.79 1s55B1 LYS 256 HG2 -0.16 0.01 -0.10 -0.04 1.46 1.16 1s55B1 LYS 256 HG3 -0.40 0.07 0.09 -0.04 1.46 1.17 1s55B1 LYS 256 HD2 0.14 -0.02 -0.07 -0.04 1.69 1.69 1s55B1 LYS 256 HD3 0.18 -0.02 -0.06 -0.04 1.68 1.74 1s55B1 LYS 256 HE2 0.04 0.00 -0.06 -0.04 2.99 2.93 1s55B1 LYS 256 HE3 0.01 -0.00 -0.11 -0.04 2.99 2.85 1s55B1 GLY 257 H -0.24 0.56 0.37 -0.55 8.43 8.58 1s55B1 GLY 257 HA2 -0.03 0.11 0.63 -0.51 4.01 4.21 1s55B1 GLY 257 HA3 -0.03 0.05 0.31 -0.51 4.01 3.84 1s55B1 GLY 258 H 0.03 0.27 0.27 -0.55 8.43 8.46 1s55B1 GLY 258 HA2 0.16 0.04 0.36 -0.51 4.01 4.05 1s55B1 GLY 258 HA3 -0.03 0.15 0.97 -0.51 4.01 4.59 1s55B1 SER 259 H -0.11 0.69 0.30 -0.55 8.46 8.79 1s55B1 SER 259 HA -0.14 0.05 0.57 -0.75 4.49 4.21 1s55B1 SER 259 HB2 -0.17 0.13 -0.04 -0.04 3.95 3.83 1s55B1 SER 259 HB3 -0.91 -0.04 -0.15 -0.04 3.93 2.79 1s55B1 THR 260 H -0.19 0.16 0.20 -0.55 8.28 7.90 1s55B1 THR 260 HA -0.38 0.25 0.99 -0.75 4.39 4.50 1s55B1 THR 260 HB -0.07 0.03 0.08 -0.04 4.32 4.31 1s55B1 THR 260 HG23 -0.08 -0.01 0.00 -0.04 1.22 1.10 1s55B1 LYS 261 H -0.51 0.48 0.29 -0.55 8.42 8.12 1s55B1 LYS 261 HA -0.26 0.17 0.79 -0.75 4.32 4.27 1s55B1 LYS 261 HB2 -1.12 -0.04 -0.15 -0.04 1.87 0.52 1s55B1 LYS 261 HB3 -0.68 0.01 -0.14 -0.04 1.79 0.94 1s55B1 LYS 261 HG2 -0.66 -0.04 -0.74 -0.04 1.46 -0.03 1s55B1 LYS 261 HG3 -0.66 0.01 -0.22 -0.04 1.46 0.54 1s55B1 LYS 261 HD2 -0.02 -0.03 -0.02 -0.04 1.69 1.59 1s55B1 LYS 261 HD3 -0.24 0.15 0.08 -0.04 1.68 1.63 1s55B1 LYS 261 HE2 -0.69 -0.01 -0.09 -0.04 2.99 2.16 1s55B1 LYS 261 HE3 -0.41 -0.00 -0.06 -0.04 2.99 2.48 1s55B1 ASN 262 H -0.07 0.22 0.07 -0.55 8.53 8.21 1s55B1 ASN 262 HA -0.09 0.44 0.89 -0.75 4.76 5.25 1s55B1 ASN 262 HB2 -0.00 -0.01 0.08 -0.04 2.88 2.90 1s55B1 ASN 262 HB3 0.03 -0.04 0.26 -0.04 2.79 3.00 1s55B1 ASN 262 HD21 0.01 -0.05 0.03 -0.04 7.03 6.98 1s55B1 ASN 262 HD22 0.01 -0.04 0.03 -0.04 7.74 7.71 1s55B1 TRP 263 H -0.08 0.21 -0.33 -0.55 7.97 7.23 1s55B1 TRP 263 HA -0.65 0.11 0.79 -0.75 4.62 4.11 1s55B1 TRP 263 HB2 -0.39 -0.00 -0.07 -0.04 3.23 2.73 1s55B1 TRP 263 HB3 -0.71 0.07 0.09 -0.04 3.23 2.65 1s55B1 TRP 263 HD1 -0.19 0.10 -0.47 -0.04 7.22 6.61 1s55B1 TRP 263 HE1 -0.03 0.05 -0.14 -0.04 10.20 10.03 1s55B1 TRP 263 HE3 -0.17 0.05 -0.18 -0.04 7.59 7.26 1s55B1 TRP 263 HZ2 0.04 0.05 -0.53 -0.04 7.44 6.96 1s55B1 TRP 263 HZ3 0.05 0.10 -0.37 -0.04 7.13 6.87 1s55B1 TRP 263 HH2 0.04 0.07 -0.51 -0.04 7.19 6.75 1s55B1 SER 264 H 0.00 0.03 -0.32 -0.55 8.46 7.62 1s55B1 SER 264 HA 0.01 0.28 0.85 -0.75 4.49 4.87 1s55B1 SER 264 HB2 0.02 -0.04 0.12 -0.04 3.95 4.01 1s55B1 SER 264 HB3 -0.00 -0.04 0.24 -0.04 3.93 4.08 1s55B1 GLY 265 H 0.07 0.03 -0.11 -0.55 8.43 7.88 1s55B1 GLY 265 HA2 0.09 0.03 0.37 -0.51 4.01 3.99 1s55B1 GLY 265 HA3 0.16 -0.02 0.33 -0.51 4.01 3.96 1s55B1 ASN 266 H 0.07 0.08 0.15 -0.55 8.53 8.29 1s55B1 ASN 266 HA 0.08 0.18 0.40 -0.75 4.76 4.66 1s55B1 ASN 266 HB2 0.04 0.01 0.13 -0.04 2.88 3.02 1s55B1 ASN 266 HB3 0.05 0.00 0.13 -0.04 2.79 2.93 1s55B1 ASN 266 HD21 0.02 -0.02 -0.06 -0.04 7.03 6.94 1s55B1 ASN 266 HD22 0.03 0.01 -0.05 -0.04 7.74 7.69 1s55B1 SER 267 H 0.08 -0.08 -0.62 -0.55 8.46 7.30 1s55B1 SER 267 HA -0.02 -0.01 0.40 -0.75 4.49 4.10 1s55B1 SER 267 HB2 -0.09 -0.04 0.07 -0.04 3.95 3.85 1s55B1 SER 267 HB3 -0.39 0.06 -0.05 -0.04 3.93 3.51 1s55B1 GLU 268 H -0.01 0.09 0.21 -0.55 8.60 8.34 1s55B1 GLU 268 HA 0.07 0.12 0.59 -0.75 4.29 4.31 1s55B1 GLU 268 HB2 0.12 -0.04 0.16 -0.04 2.09 2.29 1s55B1 GLU 268 HB3 0.05 0.05 0.14 -0.04 1.99 2.19 1s55B1 GLU 268 HG2 0.03 -0.04 0.11 -0.04 2.34 2.40 1s55B1 GLU 268 HG3 0.09 0.04 -0.20 -0.04 2.34 2.23 1s55B1 PHE 269 H -0.16 0.07 -0.16 -0.55 8.34 7.54 1s55B1 PHE 269 HA -0.45 0.31 0.93 -0.75 4.62 4.65 1s55B1 PHE 269 HB2 -0.18 0.01 -0.20 -0.04 3.15 2.74 1s55B1 PHE 269 HB3 -0.20 -0.07 0.01 -0.04 3.06 2.77 1s55B1 PHE 269 HD2 -0.57 0.00 -0.06 -0.04 7.28 6.61 1s55B1 PHE 269 HE2 -0.12 -0.02 -0.08 -0.04 7.38 7.12 1s55B1 PHE 269 HZ -0.04 -0.02 -0.07 -0.04 7.32 7.15 1s55B1 HIS 270 H -0.96 0.47 0.32 -0.55 8.41 7.69 1s55B1 HIS 270 HA -0.80 0.12 0.87 -0.75 4.63 4.07 1s55B1 HIS 270 HB2 -1.38 0.03 0.07 -0.04 3.26 1.93 1s55B1 HIS 270 HB3 -3.30 -0.02 -0.04 -0.04 3.20 -0.20 1s55B1 HIS 270 HD2 -0.10 0.07 -0.28 -0.04 6.97 6.62 1s55B1 HIS 270 HE1 -0.03 -0.13 -0.02 -0.04 7.75 7.52 1s55B1 PHE 271 H -0.37 0.26 0.19 -0.55 8.34 7.86 1s55B1 PHE 271 HA -0.24 0.33 0.90 -0.75 4.62 4.85 1s55B1 PHE 271 HB2 -0.61 0.00 -0.21 -0.04 3.15 2.29 1s55B1 PHE 271 HB3 -0.10 -0.05 -0.03 -0.04 3.06 2.84 1s55B1 PHE 271 HD2 0.10 -0.02 -0.12 -0.04 7.28 7.20 1s55B1 PHE 271 HE2 0.10 -0.04 -0.11 -0.04 7.38 7.30 1s55B1 PHE 271 HZ 0.08 -0.00 -0.07 -0.04 7.32 7.29 1s55B1 TYR 272 H -0.64 0.67 0.32 -0.55 8.29 8.09 1s55B1 TYR 272 HA 0.06 0.05 0.59 -0.75 4.56 4.51 1s55B1 TYR 272 HB2 0.33 0.09 -0.05 -0.04 3.06 3.39 1s55B1 TYR 272 HB3 0.32 -0.05 -0.13 -0.04 2.98 3.09 1s55B1 TYR 272 HD2 0.00 -0.04 -0.04 -0.04 7.15 7.03 1s55B1 TYR 272 HE2 -0.02 0.00 -0.05 -0.04 6.85 6.74 1s55B1 SER 273 H -0.38 0.20 0.21 -0.55 8.46 7.95 1s55B1 SER 273 HA -0.39 0.31 1.24 -0.75 4.49 4.90 1s55B1 SER 273 HB2 -0.08 0.10 -0.00 -0.04 3.95 3.93 1s55B1 SER 273 HB3 -0.02 -0.06 -0.03 -0.04 3.93 3.77 1s55B1 ILE 274 H -0.22 0.80 0.39 -0.55 8.25 8.66 1s55B1 ILE 274 HA -0.17 0.17 1.00 -0.75 4.18 4.43 1s55B1 ILE 274 HB -0.03 -0.04 -0.01 -0.04 1.89 1.77 1s55B1 ILE 274 HG12 0.02 0.00 -0.19 -0.04 1.49 1.28 1s55B1 ILE 274 HG13 -0.15 -0.01 -0.34 -0.04 1.21 0.67 1s55B1 ILE 274 HG23 0.01 0.01 -0.25 -0.04 0.93 0.65 1s55B1 ILE 274 HD13 0.30 0.03 -0.30 -0.04 0.88 0.86 1s55B1 ASN 275 H 0.00 0.25 0.21 -0.55 8.53 8.44 1s55B1 ASN 275 HA 0.02 0.43 1.11 -0.75 4.76 5.56 1s55B1 ASN 275 HB2 0.04 -0.01 -0.15 -0.04 2.88 2.72 1s55B1 ASN 275 HB3 0.06 -0.04 0.06 -0.04 2.79 2.82 1s55B1 ASN 275 HD21 0.18 -0.03 -0.09 -0.04 7.03 7.05 1s55B1 ASN 275 HD22 0.09 -0.00 -0.01 -0.04 7.74 7.78 1s55B1 VAL 276 H 0.09 0.57 0.37 -0.55 8.24 8.72 1s55B1 VAL 276 HA 0.08 0.15 0.75 -0.75 4.13 4.36 1s55B1 VAL 276 HB 0.06 0.02 -0.04 -0.04 2.12 2.11 1s55B1 VAL 276 HG13 0.02 -0.01 -0.32 -0.04 0.97 0.62 1s55B1 VAL 276 HG23 0.02 -0.01 -0.17 -0.04 0.95 0.75 1s55B1 GLY 277 H 0.11 0.32 0.24 -0.55 8.43 8.56 1s55B1 GLY 277 HA2 -0.02 0.33 0.81 -0.51 4.01 4.62 1s55B1 GLY 277 HA3 0.15 -0.01 0.38 -0.51 4.01 4.02 1s55B1 GLY 278 H -0.51 0.61 0.36 -0.55 8.43 8.34 1s55B1 GLY 278 HA2 0.12 0.05 0.52 -0.51 4.01 4.19 1s55B1 GLY 278 HA3 0.08 0.08 0.35 -0.51 4.01 4.01 1s55B1 PHE 279 H -0.03 0.17 0.19 -0.55 8.34 8.13 1s55B1 PHE 279 HA 0.13 0.17 0.87 -0.75 4.62 5.04 1s55B1 PHE 279 HB2 0.08 -0.02 0.07 -0.04 3.15 3.24 1s55B1 PHE 279 HB3 -0.10 -0.01 0.17 -0.04 3.06 3.08 1s55B1 PHE 279 HD2 0.03 -0.00 -0.10 -0.04 7.28 7.16 1s55B1 PHE 279 HE2 -0.19 -0.01 -0.12 -0.04 7.38 7.02 1s55B1 PHE 279 HZ -0.20 -0.01 -0.09 -0.04 7.32 6.97 1s55B1 PHE 280 H -0.05 0.78 0.39 -0.55 8.34 8.90 1s55B1 PHE 280 HA -0.06 0.18 1.02 -0.75 4.62 5.00 1s55B1 PHE 280 HB2 -0.06 0.01 -0.03 -0.04 3.15 3.03 1s55B1 PHE 280 HB3 -0.05 0.05 -0.02 -0.04 3.06 3.01 1s55B1 PHE 280 HD2 -0.03 0.02 -0.12 -0.04 7.28 7.11 1s55B1 PHE 280 HE2 -0.01 0.01 -0.09 -0.04 7.38 7.25 1s55B1 PHE 280 HZ 0.01 0.12 -0.14 -0.04 7.32 7.27 1s55B1 LYS 281 H 0.15 0.19 0.17 -0.55 8.42 8.38 1s55B1 LYS 281 HA -0.20 0.08 0.72 -0.75 4.32 4.16 1s55B1 LYS 281 HB2 0.22 -0.01 0.05 -0.04 1.87 2.10 1s55B1 LYS 281 HB3 0.06 0.01 0.18 -0.04 1.79 2.00 1s55B1 LYS 281 HG2 -0.15 0.02 -0.31 -0.04 1.46 0.98 1s55B1 LYS 281 HG3 -0.53 -0.04 -0.06 -0.04 1.46 0.79 1s55B1 LYS 281 HD2 0.09 -0.01 -0.02 -0.04 1.69 1.71 1s55B1 LYS 281 HD3 0.02 0.01 -0.02 -0.04 1.68 1.65 1s55B1 LYS 281 HE2 -0.07 -0.01 -0.09 -0.04 2.99 2.78 1s55B1 LYS 281 HE3 -0.10 -0.01 -0.05 -0.04 2.99 2.79 1s55B1 LEU 282 H -0.11 0.60 0.34 -0.55 8.37 8.66 1s55B1 LEU 282 HA -0.08 0.17 1.00 -0.75 4.35 4.69 1s55B1 LEU 282 HB2 -0.23 0.06 0.02 -0.04 1.64 1.44 1s55B1 LEU 282 HB3 -0.20 0.04 -0.06 -0.04 1.64 1.38 1s55B1 LEU 282 HG -0.02 -0.06 -0.48 -0.04 1.64 1.05 1s55B1 LEU 282 HD13 -0.28 -0.00 -0.17 -0.04 0.93 0.44 1s55B1 LEU 282 HD23 -0.10 0.07 -0.14 -0.04 0.89 0.68 1s55B1 ARG 283 H -0.08 0.21 0.15 -0.55 8.46 8.19 1s55B1 ARG 283 HA -0.06 0.05 0.89 -0.75 4.34 4.46 1s55B1 ARG 283 HB2 -0.05 0.00 0.10 -0.04 1.90 1.91 1s55B1 ARG 283 HB3 -0.04 0.14 0.01 -0.04 1.80 1.87 1s55B1 ARG 283 HG2 -0.04 0.02 -0.00 -0.04 1.67 1.61 1s55B1 ARG 283 HG3 -0.05 -0.02 0.06 -0.04 1.67 1.61 1s55B1 ARG 283 HD2 -0.09 -0.01 -0.36 -0.04 3.22 2.71 1s55B1 ARG 283 HD3 -0.06 0.03 -0.14 -0.04 3.22 3.01 1s55B1 ALA 284 H -0.04 0.03 0.09 -0.55 8.40 7.93 1s55B1 ALA 284 HA -0.06 0.14 0.19 -0.75 4.34 3.86 1s55B1 ALA 284 HB3 -0.02 -0.02 -0.01 -0.04 1.41 1.32 1s55B1 GLY 285 H -0.05 0.80 0.32 -0.55 8.43 8.95 1s55B1 GLY 285 HA2 -0.04 -0.02 0.39 -0.51 4.01 3.83 1s55B1 GLY 285 HA3 -0.04 0.07 0.72 -0.51 4.01 4.25 1s55B1 GLU 286 H -0.07 0.41 -0.37 -0.55 8.60 8.03 1s55B1 GLU 286 HA -0.05 0.10 0.64 -0.75 4.29 4.23 1s55B1 GLU 286 HB2 -0.10 -0.01 0.11 -0.04 2.09 2.05 1s55B1 GLU 286 HB3 -0.08 0.08 0.11 -0.04 1.99 2.06 1s55B1 GLU 286 HG2 -0.04 -0.00 0.02 -0.04 2.34 2.27 1s55B1 GLU 286 HG3 -0.05 0.08 0.02 -0.04 2.34 2.34 1s55B1 GLU 287 H -0.06 0.83 0.44 -0.55 8.60 9.26 1s55B1 GLU 287 HA -0.08 0.27 0.97 -0.75 4.29 4.69 1s55B1 GLU 287 HB2 -0.05 -0.03 -0.04 -0.04 2.09 1.93 1s55B1 GLU 287 HB3 -0.05 -0.05 -0.19 -0.04 1.99 1.66 1s55B1 GLU 287 HG2 -0.05 -0.04 -0.25 -0.04 2.34 1.96 1s55B1 GLU 287 HG3 -0.05 0.15 -0.33 -0.04 2.34 2.08 1s55B1 ILE 288 H -0.06 0.43 0.17 -0.55 8.25 8.24 1s55B1 ILE 288 HA -0.10 0.37 1.11 -0.75 4.18 4.80 1s55B1 ILE 288 HB -0.03 -0.05 0.12 -0.04 1.89 1.89 1s55B1 ILE 288 HG12 -0.14 -0.05 -0.12 -0.04 1.49 1.14 1s55B1 ILE 288 HG13 -0.14 0.10 -0.14 -0.04 1.21 0.98 1s55B1 ILE 288 HG23 -0.10 -0.00 -0.15 -0.04 0.93 0.64 1s55B1 ILE 288 HD13 -0.14 -0.07 -0.30 -0.04 0.88 0.32 1s55B1 SER 289 H -0.13 0.58 0.32 -0.55 8.46 8.68 1s55B1 SER 289 HA -0.21 0.21 0.92 -0.75 4.49 4.65 1s55B1 SER 289 HB2 -0.05 0.04 0.12 -0.04 3.95 4.02 1s55B1 SER 289 HB3 -0.05 0.07 -0.01 -0.04 3.93 3.90 1s55B1 ILE 290 H -0.17 0.31 0.24 -0.55 8.25 8.08 1s55B1 ILE 290 HA -0.17 0.30 1.18 -0.75 4.18 4.73 1s55B1 ILE 290 HB 0.01 -0.02 0.11 -0.04 1.89 1.95 1s55B1 ILE 290 HG12 -1.65 -0.05 -0.22 -0.04 1.49 -0.47 1s55B1 ILE 290 HG13 -1.29 0.01 -0.11 -0.04 1.21 -0.23 1s55B1 ILE 290 HG23 0.02 -0.01 -0.16 -0.04 0.93 0.74 1s55B1 ILE 290 HD13 -0.49 0.04 -0.13 -0.04 0.88 0.26 1s55B1 GLN 291 H 0.05 0.64 0.44 -0.55 8.47 9.06 1s55B1 GLN 291 HA 0.06 0.29 1.23 -0.75 4.36 5.19 1s55B1 GLN 291 HB2 0.09 -0.09 0.06 -0.04 2.15 2.17 1s55B1 GLN 291 HB3 0.00 0.05 -0.04 -0.04 2.02 1.99 1s55B1 GLN 291 HG2 -0.02 0.05 -0.25 -0.04 2.40 2.14 1s55B1 GLN 291 HG3 -0.02 -0.04 -0.29 -0.04 2.39 2.00 1s55B1 GLN 291 HE21 -0.08 -0.01 -0.15 -0.04 6.97 6.69 1s55B1 GLN 291 HE22 -0.05 0.01 -0.18 -0.04 7.69 7.43 1s55B1 VAL 292 H 0.11 0.40 0.33 -0.55 8.24 8.53 1s55B1 VAL 292 HA 0.24 0.23 0.88 -0.75 4.13 4.72 1s55B1 VAL 292 HB 0.32 0.17 0.16 -0.04 2.12 2.72 1s55B1 VAL 292 HG13 0.09 -0.05 -0.18 -0.04 0.97 0.79 1s55B1 VAL 292 HG23 0.10 -0.02 -0.18 -0.04 0.95 0.81 1s55B1 SER 293 H 0.15 0.28 0.28 -0.55 8.46 8.62 1s55B1 SER 293 HA 0.06 0.16 0.52 -0.75 4.49 4.48 1s55B1 SER 293 HB2 -0.07 0.12 0.20 -0.04 3.95 4.16 1s55B1 SER 293 HB3 0.05 -0.12 0.07 -0.04 3.93 3.89 1s55B1 ASN 294 H -0.01 0.52 0.14 -0.55 8.53 8.64 1s55B1 ASN 294 HA 0.01 0.17 0.55 -0.75 4.76 4.74 1s55B1 ASN 294 HB2 -0.17 0.09 -0.03 -0.04 2.88 2.73 1s55B1 ASN 294 HB3 -0.02 -0.03 0.21 -0.04 2.79 2.90 1s55B1 ASN 294 HD21 -0.19 -0.03 0.07 -0.04 7.03 6.84 1s55B1 ASN 294 HD22 -0.10 0.06 0.07 -0.04 7.74 7.73 1s55B1 PRO 295 HA 0.12 0.10 0.36 -0.51 4.44 4.50 1s55B1 PRO 295 HB2 0.02 0.03 -0.04 -0.04 2.28 2.25 1s55B1 PRO 295 HB3 0.05 0.01 -0.05 -0.04 2.02 1.98 1s55B1 PRO 295 HG2 0.05 -0.11 -0.14 -0.04 2.03 1.79 1s55B1 PRO 295 HG3 0.04 0.01 -0.12 -0.04 2.03 1.91 1s55B1 PRO 295 HD2 0.06 0.12 -0.26 -0.04 3.68 3.55 1s55B1 PRO 295 HD3 0.08 0.20 -0.31 -0.04 3.65 3.58 1s55B1 SER 296 H 0.08 0.15 -0.33 -0.55 8.46 7.82 1s55B1 SER 296 HA 0.06 0.25 0.63 -0.75 4.49 4.67 1s55B1 SER 296 HB2 0.08 0.00 0.14 -0.04 3.95 4.13 1s55B1 SER 296 HB3 0.06 -0.16 0.28 -0.04 3.93 4.07 1s55B1 LEU 297 H 0.18 0.42 -0.28 -0.55 8.37 8.15 1s55B1 LEU 297 HA 0.23 0.21 0.83 -0.75 4.35 4.86 1s55B1 LEU 297 HB2 0.37 0.15 0.13 -0.04 1.64 2.24 1s55B1 LEU 297 HB3 0.43 -0.08 0.17 -0.04 1.64 2.12 1s55B1 LEU 297 HG 0.15 -0.09 -0.06 -0.04 1.64 1.60 1s55B1 LEU 297 HD13 0.02 -0.02 -0.03 -0.04 0.93 0.86 1s55B1 LEU 297 HD23 0.36 0.03 -0.02 -0.04 0.89 1.22 1s55B1 LEU 298 H 0.11 0.23 -0.33 -0.55 8.37 7.83 1s55B1 LEU 298 HA -0.13 0.18 0.55 -0.75 4.35 4.20 1s55B1 LEU 298 HB2 -0.03 0.08 0.05 -0.04 1.64 1.69 1s55B1 LEU 298 HB3 -0.11 -0.00 -0.03 -0.04 1.64 1.46 1s55B1 LEU 298 HG 0.01 -0.02 0.10 -0.04 1.64 1.70 1s55B1 LEU 298 HD13 -0.10 -0.02 0.01 -0.04 0.93 0.78 1s55B1 LEU 298 HD23 -0.46 -0.01 -0.02 -0.04 0.89 0.36 1s55B1 ASP 299 H -0.05 0.41 0.22 -0.55 8.40 8.43 1s55B1 ASP 299 HA 0.12 0.14 0.60 -0.75 4.63 4.74 1s55B1 ASP 299 HB2 0.21 0.04 -0.10 -0.04 2.71 2.82 1s55B1 ASP 299 HB3 0.11 -0.06 0.08 -0.04 2.70 2.79 1s55B1 PRO 300 HA 0.03 0.13 0.53 -0.51 4.44 4.61 1s55B1 PRO 300 HB2 0.05 -0.04 -0.01 -0.04 2.28 2.24 1s55B1 PRO 300 HB3 0.03 0.07 0.05 -0.04 2.02 2.13 1s55B1 PRO 300 HG2 0.07 -0.07 0.08 -0.04 2.03 2.06 1s55B1 PRO 300 HG3 0.06 0.08 0.06 -0.04 2.03 2.19 1s55B1 PRO 300 HD2 0.10 0.04 0.26 -0.04 3.68 4.04 1s55B1 PRO 300 HD3 0.07 0.40 0.17 -0.04 3.65 4.25 1s55B1 ASP 301 H 0.11 0.08 -0.11 -0.55 8.40 7.93 1s55B1 ASP 301 HA 0.10 0.06 0.42 -0.75 4.63 4.45 1s55B1 ASP 301 HB2 0.14 0.00 0.06 -0.04 2.71 2.87 1s55B1 ASP 301 HB3 0.13 -0.08 0.06 -0.04 2.70 2.77 1s55B1 GLN 302 H 0.11 0.12 0.22 -0.55 8.47 8.37 1s55B1 GLN 302 HA 0.26 0.20 0.48 -0.75 4.36 4.55 1s55B1 GLN 302 HB2 0.15 -0.00 0.15 -0.04 2.15 2.41 1s55B1 GLN 302 HB3 0.05 0.04 0.18 -0.04 2.02 2.26 1s55B1 GLN 302 HG2 0.03 -0.05 0.09 -0.04 2.40 2.42 1s55B1 GLN 302 HG3 0.24 0.07 -0.22 -0.04 2.39 2.45 1s55B1 GLN 302 HE21 -1.11 -0.02 0.03 -0.04 6.97 5.84 1s55B1 GLN 302 HE22 -0.33 0.03 0.01 -0.04 7.69 7.36 1s55B1 ASP 303 H 0.26 -0.02 -0.35 -0.55 8.40 7.74 1s55B1 ASP 303 HA 0.42 0.20 0.59 -0.75 4.63 5.09 1s55B1 ASP 303 HB2 0.25 0.05 0.00 -0.04 2.71 2.97 1s55B1 ASP 303 HB3 0.34 -0.01 -0.01 -0.04 2.70 2.98 1s55B1 ALA 304 H 0.26 0.22 -0.34 -0.55 8.40 8.00 1s55B1 ALA 304 HA 0.22 0.15 0.71 -0.75 4.34 4.67 1s55B1 ALA 304 HB3 0.19 -0.00 -0.00 -0.04 1.41 1.56 1s55B1 THR 305 H 0.22 0.41 0.04 -0.55 8.28 8.41 1s55B1 THR 305 HA -0.04 0.44 1.19 -0.75 4.39 5.23 1s55B1 THR 305 HB 0.07 0.00 0.24 -0.04 4.32 4.59 1s55B1 THR 305 HG23 0.05 -0.02 0.05 -0.04 1.22 1.26 1s55B1 TYR 306 H -0.15 0.75 0.43 -0.55 8.29 8.76 1s55B1 TYR 306 HA 0.57 0.07 0.74 -0.75 4.56 5.18 1s55B1 TYR 306 HB2 -0.16 0.09 0.14 -0.04 3.06 3.09 1s55B1 TYR 306 HB3 0.19 0.09 -0.11 -0.04 2.98 3.12 1s55B1 TYR 306 HD2 0.27 0.03 -0.53 -0.04 7.15 6.88 1s55B1 TYR 306 HE2 0.35 0.09 -0.20 -0.04 6.85 7.05 1s55B1 PHE 307 H -0.09 0.65 0.44 -0.55 8.34 8.79 1s55B1 PHE 307 HA -0.06 0.11 0.65 -0.75 4.62 4.56 1s55B1 PHE 307 HB2 -0.27 0.10 0.30 -0.04 3.15 3.24 1s55B1 PHE 307 HB3 -0.29 0.01 -0.18 -0.04 3.06 2.55 1s55B1 PHE 307 HD2 -1.26 0.03 -0.12 -0.04 7.28 5.89 1s55B1 PHE 307 HE2 -1.58 -0.01 -0.18 -0.04 7.38 5.57 1s55B1 PHE 307 HZ -0.55 -0.03 -0.18 -0.04 7.32 6.52 1s55B1 GLY 308 H -0.62 0.69 0.44 -0.55 8.43 8.39 1s55B1 GLY 308 HA2 -0.59 -0.05 0.36 -0.51 4.01 3.22 1s55B1 GLY 308 HA3 -0.44 0.18 0.61 -0.51 4.01 3.85 1s55B1 ALA 309 H 0.08 0.62 0.45 -0.55 8.40 9.02 1s55B1 ALA 309 HA 0.11 0.39 0.75 -0.75 4.34 4.84 1s55B1 ALA 309 HB3 0.05 -0.02 -0.14 -0.04 1.41 1.27 1s55B1 PHE 310 H -0.02 0.32 0.25 -0.55 8.34 8.33 1s55B1 PHE 310 HA 0.31 0.15 0.72 -0.75 4.62 5.04 1s55B1 PHE 310 HB2 0.20 0.15 0.09 -0.04 3.15 3.54 1s55B1 PHE 310 HB3 0.28 0.01 0.07 -0.04 3.06 3.38 1s55B1 PHE 310 HD2 0.28 0.08 -0.28 -0.04 7.28 7.32 1s55B1 PHE 310 HE2 0.20 -0.01 -0.08 -0.04 7.38 7.45 1s55B1 PHE 310 HZ -0.00 -0.02 -0.06 -0.04 7.32 7.19 1s55B1 LYS 311 H 0.04 0.65 0.20 -0.55 8.42 8.75 1s55B1 LYS 311 HA -0.89 0.06 0.57 -0.75 4.32 3.30 1s55B1 LYS 311 HB2 -0.97 -0.01 0.04 -0.04 1.87 0.89 1s55B1 LYS 311 HB3 -0.17 0.01 0.12 -0.04 1.79 1.71 1s55B1 LYS 311 HG2 -0.12 -0.06 -0.27 -0.04 1.46 0.97 1s55B1 LYS 311 HG3 -0.45 0.03 -0.03 -0.04 1.46 0.97 1s55B1 LYS 311 HD2 -0.11 0.07 -0.12 -0.04 1.69 1.49 1s55B1 LYS 311 HD3 -0.06 -0.02 -0.02 -0.04 1.68 1.54 1s55B1 LYS 311 HE2 -0.01 -0.04 0.02 -0.04 2.99 2.91 1s55B1 LYS 311 HE3 0.03 0.09 0.02 -0.04 2.99 3.09 1s55B1 VAL 312 H 0.01 0.75 0.52 -0.55 8.24 8.96 1s55B1 VAL 312 HA 0.19 0.17 0.85 -0.75 4.13 4.59 1s55B1 VAL 312 HB 0.49 -0.00 0.08 -0.04 2.12 2.64 1s55B1 VAL 312 HG13 0.11 -0.02 -0.04 -0.04 0.97 0.98 1s55B1 VAL 312 HG23 0.29 0.00 -0.02 -0.04 0.95 1.18 1s55B1 GLN 313 H 0.15 0.32 0.33 -0.55 8.47 8.73 1s55B1 GLN 313 HA 0.11 0.12 0.47 -0.75 4.36 4.30 1s55B1 GLN 313 HB2 0.17 -0.01 0.15 -0.04 2.15 2.41 1s55B1 GLN 313 HB3 0.13 0.18 -0.02 -0.04 2.02 2.27 1s55B1 GLN 313 HG2 0.39 -0.10 -0.13 -0.04 2.40 2.52 1s55B1 GLN 313 HG3 0.53 0.01 -0.18 -0.04 2.39 2.71 1s55B1 GLN 313 HE21 -0.11 -0.02 -0.04 -0.04 6.97 6.77 1s55B1 GLN 313 HE22 -0.12 0.02 -0.06 -0.04 7.69 7.48 1s55B1 ASP 314 H 0.13 0.15 0.16 -0.55 8.40 8.29 1s55B1 ASP 314 HA 0.05 0.14 0.80 -0.75 4.63 4.87 1s55B1 ASP 314 HB2 0.08 -0.01 0.05 -0.04 2.71 2.79 1s55B1 ASP 314 HB3 0.05 0.06 0.08 -0.04 2.70 2.84 1s55B1 ILE 315 H -0.05 0.13 0.11 -0.55 8.25 7.89 1s55B1 ILE 315 HA -0.02 0.04 0.49 -0.75 4.18 3.94 1s55B1 ILE 315 HB -0.10 -0.01 0.08 -0.04 1.89 1.81 1s55B1 ILE 315 HG12 -0.93 0.03 -0.04 -0.04 1.49 0.50 1s55B1 ILE 315 HG13 -0.44 -0.15 0.07 -0.04 1.21 0.65 1s55B1 ILE 315 HG23 -0.08 0.08 -0.12 -0.04 0.93 0.77 1s55B1 ILE 315 HD13 -0.20 0.04 0.02 -0.04 0.88 0.70 1s55B1 ASP 316 H 0.24 0.07 0.07 -0.55 8.40 8.23 1s55B1 ASP 316 HA 0.08 0.23 0.52 -0.75 4.63 4.71 1s55B1 ASP 316 HB2 0.08 0.03 0.06 -0.04 2.71 2.83 1s55B1 ASP 316 HB3 0.13 0.06 0.01 -0.04 2.70 2.86