============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 40 rings ring int. center anis. iso. HIS 14 0.900 5.301 8.548 10.511 -99.200 -91.000 TYR 15 0.840 -1.099 7.965 4.450 -99.200 -91.000 TYR 21 0.840 -4.220 5.909 8.123 -99.200 -91.000 PHE 38 1.000 -13.010 -11.348 12.552 -99.200 -91.000 HIS 42 0.900 -16.406 0.843 8.061 -99.200 -91.000 TYR 58 0.840 8.087 11.395 -0.711 -99.200 -91.000 HIS 59 0.900 5.868 10.816 -5.218 -99.200 -91.000 TYR 61 0.840 -0.596 12.775 -10.908 -99.200 -91.000 TYR 69 0.840 -9.592 -1.252 -10.450 -99.200 -91.000 TYR 71 0.840 -12.470 -5.210 -5.248 -99.200 -91.000 TYR 79 0.840 -13.434 -12.253 6.596 -99.200 -91.000 PHE 80 1.000 -17.635 -7.664 2.468 -99.200 -91.000 HIS 82 0.900 -17.586 -15.542 -1.815 -99.200 -91.000 PHE 87 1.000 -17.778 3.636 -9.140 -99.200 -91.000 TYR 95 0.840 -7.264 10.758 -4.549 -99.200 -91.000 TRP 97 1.040 -3.062 15.344 -3.611 -99.200 -91.000 TRP6 97 1.020 -2.805 13.069 -2.900 -99.200 -91.000 TYR 104 0.840 -4.792 10.801 8.261 -99.200 -91.000 TYR 131 0.840 -11.498 -3.387 0.889 -99.200 -91.000 PHE 151 1.000 -4.912 5.973 -7.359 -99.200 -91.000 TYR 153 0.840 1.143 8.700 -8.314 -99.200 -91.000 HIS 158 0.900 9.903 0.856 -13.165 -99.200 -91.000 PHE 165 1.000 14.379 -7.415 -11.696 -99.200 -91.000 TRP 170 1.040 14.696 -6.532 -4.821 -99.200 -91.000 TRP6 170 1.020 12.821 -6.583 -6.315 -99.200 -91.000 TYR 185 0.840 3.338 -2.036 -3.998 -99.200 -91.000 TYR 186 0.840 10.475 -5.248 -1.859 -99.200 -91.000 HIS 195 0.900 2.917 -7.513 5.165 -99.200 -91.000 PHE 197 1.000 8.685 -3.414 2.118 -99.200 -91.000 PHE 207 1.000 21.263 -1.908 7.835 -99.200 -91.000 TYR 208 0.840 18.175 -0.155 0.474 -99.200 -91.000 HIS 209 0.900 12.468 4.834 7.767 -99.200 -91.000 TRP 212 1.040 9.270 -3.353 8.186 -99.200 -91.000 TRP6 212 1.020 10.095 -4.483 6.240 -99.200 -91.000 TRP 214 1.040 3.097 -6.351 10.064 -99.200 -91.000 TRP6 214 1.020 1.278 -7.526 11.093 -99.200 -91.000 PHE 221 1.000 16.247 -3.054 11.445 -99.200 -91.000 PHE 222 1.000 17.284 -3.802 2.410 -99.200 -91.000 PHE 241 1.000 5.220 -19.892 1.489 -99.200 -91.000 TYR 244 0.840 5.332 -14.732 -8.325 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jtcA12 GLN 1 HA -0.02 -0.03 0.20 -0.75 4.36 3.75 2jtcA12 GLN 1 HB2 -0.02 -0.06 0.06 -0.04 2.15 2.09 2jtcA12 GLN 1 HB3 -0.05 0.11 0.14 -0.04 2.02 2.18 2jtcA12 GLN 1 HG2 -0.11 0.21 -0.41 -0.04 2.40 2.06 2jtcA12 GLN 1 HG3 -0.07 -0.02 -0.03 -0.04 2.39 2.23 2jtcA12 GLN 1 HE21 -0.44 0.11 -0.07 -0.04 6.97 6.52 2jtcA12 GLN 1 HE22 -0.99 -0.11 -0.15 -0.04 7.69 6.40 2jtcA12 PRO 2 HA -0.03 0.07 0.50 -0.51 4.44 4.47 2jtcA12 PRO 2 HB2 -0.04 0.14 -0.07 -0.04 2.28 2.27 2jtcA12 PRO 2 HB3 -0.03 0.02 0.06 -0.04 2.02 2.04 2jtcA12 PRO 2 HG2 -0.04 0.04 -0.05 -0.04 2.03 1.93 2jtcA12 PRO 2 HG3 -0.02 0.05 0.00 -0.04 2.03 2.02 2jtcA12 PRO 2 HD2 -0.04 0.01 0.10 -0.04 3.68 3.70 2jtcA12 PRO 2 HD3 -0.02 0.15 0.11 -0.04 3.65 3.84 2jtcA12 VAL 3 H -0.04 0.11 0.12 -0.55 8.24 7.89 2jtcA12 VAL 3 HA -0.09 -0.10 0.30 -0.75 4.13 3.49 2jtcA12 VAL 3 HB -0.03 -0.01 0.08 -0.04 2.12 2.11 2jtcA12 VAL 3 HG13 -0.04 0.06 -0.05 -0.04 0.97 0.89 2jtcA12 VAL 3 HG23 -0.03 0.00 -0.23 -0.04 0.95 0.64 2jtcA12 VAL 4 H -0.09 0.90 0.39 -0.55 8.24 8.89 2jtcA12 VAL 4 HA -0.05 0.17 0.85 -0.75 4.13 4.35 2jtcA12 VAL 4 HB -0.08 -0.26 0.06 -0.04 2.12 1.80 2jtcA12 VAL 4 HG13 -0.05 0.08 -0.07 -0.04 0.97 0.90 2jtcA12 VAL 4 HG23 -0.06 0.08 -0.66 -0.04 0.95 0.27 2jtcA12 LYS 5 H -0.04 0.17 0.13 -0.55 8.42 8.12 2jtcA12 LYS 5 HA -0.06 0.08 0.53 -0.75 4.32 4.11 2jtcA12 LYS 5 HB2 -0.05 0.08 0.00 -0.04 1.87 1.86 2jtcA12 LYS 5 HB3 -0.07 -0.07 0.15 -0.04 1.79 1.76 2jtcA12 LYS 5 HG2 -0.04 -0.02 0.06 -0.04 1.46 1.42 2jtcA12 LYS 5 HG3 -0.03 0.05 0.03 -0.04 1.46 1.46 2jtcA12 LYS 5 HD2 -0.04 0.00 0.00 -0.04 1.69 1.62 2jtcA12 LYS 5 HD3 -0.04 0.00 -0.09 -0.04 1.68 1.51 2jtcA12 LYS 5 HE2 -0.03 -0.01 -0.10 -0.04 2.99 2.82 2jtcA12 LYS 5 HE3 -0.03 0.04 -0.05 -0.04 2.99 2.91 2jtcA12 SER 6 H -0.17 0.10 0.12 -0.55 8.46 7.96 2jtcA12 SER 6 HA -0.20 0.25 0.53 -0.75 4.49 4.31 2jtcA12 SER 6 HB2 -1.11 0.03 0.08 -0.04 3.95 2.91 2jtcA12 SER 6 HB3 -0.42 -0.01 0.20 -0.04 3.93 3.66 2jtcA12 LEU 7 H -0.11 1.16 0.52 -0.55 8.37 9.39 2jtcA12 LEU 7 HA 0.08 0.09 0.36 -0.75 4.35 4.12 2jtcA12 LEU 7 HB2 -0.39 -0.16 0.16 -0.04 1.64 1.21 2jtcA12 LEU 7 HB3 -0.57 0.16 0.03 -0.04 1.64 1.22 2jtcA12 LEU 7 HG -0.13 0.30 0.10 -0.04 1.64 1.87 2jtcA12 LEU 7 HD13 -0.27 0.07 -0.42 -0.04 0.93 0.26 2jtcA12 LEU 7 HD23 -0.01 0.02 -0.02 -0.04 0.89 0.83 2jtcA12 LEU 8 H -0.11 0.06 -0.05 -0.55 8.37 7.72 2jtcA12 LEU 8 HA 0.08 0.14 0.32 -0.75 4.35 4.13 2jtcA12 LEU 8 HB2 -0.12 -0.10 0.00 -0.04 1.64 1.39 2jtcA12 LEU 8 HB3 -0.16 0.22 0.04 -0.04 1.64 1.70 2jtcA12 LEU 8 HG -0.13 -0.10 -0.02 -0.04 1.64 1.35 2jtcA12 LEU 8 HD13 -0.13 0.01 -0.02 -0.04 0.93 0.75 2jtcA12 LEU 8 HD23 -0.13 0.02 -0.10 -0.04 0.89 0.64 2jtcA12 ASP 9 H -0.14 -0.02 -0.52 -0.55 8.40 7.17 2jtcA12 ASP 9 HA 0.06 0.07 0.40 -0.75 4.63 4.40 2jtcA12 ASP 9 HB2 -0.29 -0.12 0.08 -0.04 2.71 2.34 2jtcA12 ASP 9 HB3 -0.12 0.07 0.02 -0.04 2.70 2.62 2jtcA12 SER 10 H -0.03 0.70 -0.02 -0.55 8.46 8.56 2jtcA12 SER 10 HA -0.02 -0.05 0.38 -0.75 4.49 4.04 2jtcA12 SER 10 HB2 -0.01 -0.05 0.12 -0.04 3.95 3.96 2jtcA12 SER 10 HB3 -0.01 -0.06 0.08 -0.04 3.93 3.91 2jtcA12 LYS 11 H 0.00 0.20 -1.03 -0.55 8.42 7.04 2jtcA12 LYS 11 HA -0.09 0.17 0.82 -0.75 4.32 4.47 2jtcA12 LYS 11 HB2 -0.08 -0.04 0.06 -0.04 1.87 1.77 2jtcA12 LYS 11 HB3 -0.20 0.02 0.11 -0.04 1.79 1.68 2jtcA12 LYS 11 HG2 -0.26 -0.00 -0.37 -0.04 1.46 0.78 2jtcA12 LYS 11 HG3 -0.20 0.10 -0.09 -0.04 1.46 1.22 2jtcA12 LYS 11 HD2 -2.36 0.02 0.05 -0.04 1.69 -0.64 2jtcA12 LYS 11 HD3 -0.68 -0.01 0.04 -0.04 1.68 0.99 2jtcA12 LYS 11 HE2 -0.33 -0.03 0.01 -0.04 2.99 2.60 2jtcA12 LYS 11 HE3 -0.35 -0.05 -0.03 -0.04 2.99 2.51 2jtcA12 GLY 12 H 0.02 0.66 -0.20 -0.55 8.43 8.37 2jtcA12 GLY 12 HA2 0.13 -0.04 0.29 -0.51 4.01 3.89 2jtcA12 GLY 12 HA3 0.04 -0.05 0.30 -0.51 4.01 3.78 2jtcA12 ILE 13 H 0.04 0.62 -0.44 -0.55 8.25 7.92 2jtcA12 ILE 13 HA 0.01 0.13 0.62 -0.75 4.18 4.19 2jtcA12 ILE 13 HB -0.09 -0.09 0.19 -0.04 1.89 1.86 2jtcA12 ILE 13 HG12 -0.13 -0.03 0.00 -0.04 1.49 1.30 2jtcA12 ILE 13 HG13 -0.07 0.20 -0.08 -0.04 1.21 1.22 2jtcA12 ILE 13 HG23 -0.43 -0.02 -0.05 -0.04 0.93 0.39 2jtcA12 ILE 13 HD13 -0.08 0.01 -0.13 -0.04 0.88 0.64 2jtcA12 HIS 14 H 0.27 1.06 0.26 -0.55 8.41 9.45 2jtcA12 HIS 14 HA 0.06 0.10 0.82 -0.75 4.63 4.85 2jtcA12 HIS 14 HB2 0.14 -0.05 0.14 -0.04 3.26 3.45 2jtcA12 HIS 14 HB3 0.13 -0.04 0.12 -0.04 3.20 3.37 2jtcA12 HIS 14 HD2 0.06 -0.03 -0.04 -0.04 6.97 6.91 2jtcA12 HIS 14 HE1 -0.00 -0.04 -0.16 -0.04 7.75 7.50 2jtcA12 TYR 15 H 0.06 0.12 -0.02 -0.55 8.29 7.90 2jtcA12 TYR 15 HA 0.01 0.05 0.58 -0.75 4.56 4.45 2jtcA12 TYR 15 HB2 -0.09 0.04 0.05 -0.04 3.06 3.02 2jtcA12 TYR 15 HB3 -0.38 -0.05 0.10 -0.04 2.98 2.61 2jtcA12 TYR 15 HD2 0.26 -0.05 -0.34 -0.04 7.15 6.98 2jtcA12 TYR 15 HE2 0.28 0.17 -0.14 -0.04 6.85 7.12 2jtcA12 ASN 16 H -1.97 0.15 0.11 -0.55 8.53 6.28 2jtcA12 ASN 16 HA -0.20 0.28 0.59 -0.75 4.76 4.68 2jtcA12 ASN 16 HB2 -0.21 0.05 -0.10 -0.04 2.88 2.57 2jtcA12 ASN 16 HB3 -0.07 -0.43 0.17 -0.04 2.79 2.42 2jtcA12 ASN 16 HD21 0.10 0.10 -0.34 -0.04 7.03 6.85 2jtcA12 ASN 16 HD22 0.11 -0.03 -0.04 -0.04 7.74 7.75 2jtcA12 GLN 17 H -0.09 0.03 0.18 -0.55 8.47 8.05 2jtcA12 GLN 17 HA -0.07 0.29 0.91 -0.75 4.36 4.74 2jtcA12 GLN 17 HB2 -0.07 0.08 0.04 -0.04 2.15 2.16 2jtcA12 GLN 17 HB3 -0.06 -0.36 0.13 -0.04 2.02 1.68 2jtcA12 GLN 17 HG2 -0.11 0.11 -0.37 -0.04 2.40 1.98 2jtcA12 GLN 17 HG3 -0.13 -0.06 -0.42 -0.04 2.39 1.74 2jtcA12 GLN 17 HE21 -0.19 0.00 0.06 -0.04 6.97 6.80 2jtcA12 GLN 17 HE22 -0.36 -0.03 0.20 -0.04 7.69 7.46 2jtcA12 GLY 18 H 0.03 -0.16 0.20 -0.55 8.43 7.95 2jtcA12 GLY 18 HA2 0.05 0.36 0.99 -0.51 4.01 4.90 2jtcA12 GLY 18 HA3 0.05 0.06 0.32 -0.51 4.01 3.94 2jtcA12 ASN 19 H 0.15 -0.16 0.09 -0.55 8.53 8.06 2jtcA12 ASN 19 HA 0.09 0.16 0.26 -0.75 4.76 4.52 2jtcA12 ASN 19 HB2 0.26 -0.08 0.13 -0.04 2.88 3.14 2jtcA12 ASN 19 HB3 0.49 -0.04 0.08 -0.04 2.79 3.28 2jtcA12 ASN 19 HD21 0.15 0.12 -0.25 -0.04 7.03 7.01 2jtcA12 ASN 19 HD22 0.28 0.03 -0.07 -0.04 7.74 7.94 2jtcA12 PRO 20 HA -0.17 0.22 0.41 -0.51 4.44 4.39 2jtcA12 PRO 20 HB2 -0.48 0.04 0.06 -0.04 2.28 1.86 2jtcA12 PRO 20 HB3 -0.18 0.09 0.06 -0.04 2.02 1.95 2jtcA12 PRO 20 HG2 -0.99 0.09 -0.06 -0.04 2.03 1.02 2jtcA12 PRO 20 HG3 -0.11 -0.16 0.03 -0.04 2.03 1.75 2jtcA12 PRO 20 HD2 -0.16 0.09 0.07 -0.04 3.68 3.63 2jtcA12 PRO 20 HD3 -0.01 0.14 0.10 -0.04 3.65 3.83 2jtcA12 TYR 21 H -0.03 -0.08 -1.08 -0.55 8.29 6.55 2jtcA12 TYR 21 HA -0.29 0.13 0.28 -0.75 4.56 3.92 2jtcA12 TYR 21 HB2 -0.11 -0.06 -0.46 -0.04 3.06 2.39 2jtcA12 TYR 21 HB3 -0.19 0.08 -0.13 -0.04 2.98 2.70 2jtcA12 TYR 21 HD2 -0.33 -0.02 -0.20 -0.04 7.15 6.56 2jtcA12 TYR 21 HE2 -0.23 0.13 -0.07 -0.04 6.85 6.64 2jtcA12 ASN 22 H 0.03 0.32 -0.57 -0.55 8.53 7.77 2jtcA12 ASN 22 HA 0.00 0.12 0.63 -0.75 4.76 4.75 2jtcA12 ASN 22 HB2 0.05 0.40 0.20 -0.04 2.88 3.49 2jtcA12 ASN 22 HB3 0.05 0.08 0.24 -0.04 2.79 3.12 2jtcA12 ASN 22 HD21 0.07 0.03 0.03 -0.04 7.03 7.11 2jtcA12 ASN 22 HD22 0.06 -0.11 0.07 -0.04 7.74 7.72 2jtcA12 LEU 23 H -0.15 0.17 -0.94 -0.55 8.37 6.90 2jtcA12 LEU 23 HA -0.35 0.12 0.39 -0.75 4.35 3.75 2jtcA12 LEU 23 HB2 -0.19 0.21 -0.00 -0.04 1.64 1.61 2jtcA12 LEU 23 HB3 -0.17 -0.04 -0.01 -0.04 1.64 1.39 2jtcA12 LEU 23 HG -0.13 0.03 -0.03 -0.04 1.64 1.47 2jtcA12 LEU 23 HD13 -0.12 -0.03 0.01 -0.04 0.93 0.75 2jtcA12 LEU 23 HD23 -0.13 0.01 0.01 -0.04 0.89 0.74 2jtcA12 LEU 24 H -0.15 0.02 -0.66 -0.55 8.37 7.03 2jtcA12 LEU 24 HA -0.11 0.19 0.76 -0.75 4.35 4.43 2jtcA12 LEU 24 HB2 -0.09 -0.06 -0.46 -0.04 1.64 1.00 2jtcA12 LEU 24 HB3 -0.06 -0.02 -0.12 -0.04 1.64 1.40 2jtcA12 LEU 24 HG -0.09 -0.00 -0.30 -0.04 1.64 1.20 2jtcA12 LEU 24 HD13 -0.06 -0.02 -0.09 -0.04 0.93 0.72 2jtcA12 LEU 24 HD23 -0.04 0.01 0.04 -0.04 0.89 0.86 2jtcA12 THR 25 H -0.11 -0.01 -0.27 -0.55 8.28 7.34 2jtcA12 THR 25 HA -0.21 0.01 0.33 -0.75 4.39 3.76 2jtcA12 THR 25 HB -0.12 0.03 -0.13 -0.04 4.32 4.05 2jtcA12 THR 25 HG23 0.10 -0.06 -0.23 -0.04 1.22 1.00 2jtcA12 PRO 26 HA 0.02 0.05 0.41 -0.51 4.44 4.41 2jtcA12 PRO 26 HB2 0.07 0.08 -0.08 -0.04 2.28 2.31 2jtcA12 PRO 26 HB3 -0.13 -0.00 0.06 -0.04 2.02 1.90 2jtcA12 PRO 26 HG2 -0.52 -0.01 0.01 -0.04 2.03 1.47 2jtcA12 PRO 26 HG3 -0.70 0.02 0.02 -0.04 2.03 1.33 2jtcA12 PRO 26 HD2 -1.22 0.14 0.08 -0.04 3.68 2.63 2jtcA12 PRO 26 HD3 -0.89 0.12 0.14 -0.04 3.65 2.98 2jtcA12 VAL 27 H 0.06 0.07 0.12 -0.55 8.24 7.93 2jtcA12 VAL 27 HA -0.14 0.17 0.44 -0.75 4.13 3.84 2jtcA12 VAL 27 HB -0.08 -0.06 0.01 -0.04 2.12 1.95 2jtcA12 VAL 27 HG13 -0.18 0.02 -0.20 -0.04 0.97 0.56 2jtcA12 VAL 27 HG23 -0.46 0.02 -0.07 -0.04 0.95 0.40 2jtcA12 ILE 28 H -0.08 0.63 0.20 -0.55 8.25 8.45 2jtcA12 ILE 28 HA -0.73 0.11 0.57 -0.75 4.18 3.38 2jtcA12 ILE 28 HB -0.02 0.18 0.28 -0.04 1.89 2.29 2jtcA12 ILE 28 HG12 -0.03 -0.01 0.06 -0.04 1.49 1.46 2jtcA12 ILE 28 HG13 0.03 0.09 -0.12 -0.04 1.21 1.16 2jtcA12 ILE 28 HG23 0.09 -0.13 -0.24 -0.04 0.93 0.61 2jtcA12 ILE 28 HD13 -0.21 -0.08 -0.14 -0.04 0.88 0.41 2jtcA12 GLU 29 H -0.70 0.70 0.46 -0.55 8.60 8.52 2jtcA12 GLU 29 HA -0.16 0.07 0.94 -0.75 4.29 4.40 2jtcA12 GLU 29 HB2 -0.34 0.03 0.18 -0.04 2.09 1.92 2jtcA12 GLU 29 HB3 -0.12 -0.07 0.05 -0.04 1.99 1.82 2jtcA12 GLU 29 HG2 -0.17 0.12 -0.35 -0.04 2.34 1.90 2jtcA12 GLU 29 HG3 -0.11 0.02 -0.07 -0.04 2.34 2.14 2jtcA12 LYS 30 H -0.18 0.44 0.29 -0.55 8.42 8.41 2jtcA12 LYS 30 HA -0.05 0.16 0.90 -0.75 4.32 4.57 2jtcA12 LYS 30 HB2 -0.09 -0.25 -0.61 -0.04 1.87 0.88 2jtcA12 LYS 30 HB3 -0.09 0.14 -0.03 -0.04 1.79 1.78 2jtcA12 LYS 30 HG2 -0.06 0.01 -0.15 -0.04 1.46 1.21 2jtcA12 LYS 30 HG3 -0.09 -0.10 -0.68 -0.04 1.46 0.55 2jtcA12 LYS 30 HD2 -0.07 -0.20 -0.87 -0.04 1.69 0.50 2jtcA12 LYS 30 HD3 -0.12 0.13 -0.63 -0.04 1.68 1.02 2jtcA12 LYS 30 HE2 -0.15 0.20 -0.06 -0.04 2.99 2.95 2jtcA12 LYS 30 HE3 -0.09 0.02 -0.11 -0.04 2.99 2.77 2jtcA12 VAL 31 H -0.03 0.14 0.19 -0.55 8.24 8.00 2jtcA12 VAL 31 HA 0.24 0.04 0.99 -0.75 4.13 4.64 2jtcA12 VAL 31 HB -0.01 0.00 0.10 -0.04 2.12 2.17 2jtcA12 VAL 31 HG13 0.01 -0.00 -0.06 -0.04 0.97 0.88 2jtcA12 VAL 31 HG23 -0.01 -0.07 -0.04 -0.04 0.95 0.79 2jtcA12 LYS 32 H 0.28 0.07 0.14 -0.55 8.42 8.35 2jtcA12 LYS 32 HA -0.15 0.15 0.54 -0.75 4.32 4.11 2jtcA12 LYS 32 HB2 0.30 -0.07 0.12 -0.04 1.87 2.18 2jtcA12 LYS 32 HB3 0.13 0.02 -0.05 -0.04 1.79 1.85 2jtcA12 LYS 32 HG2 -0.21 0.07 0.11 -0.04 1.46 1.39 2jtcA12 LYS 32 HG3 -0.02 -0.07 0.03 -0.04 1.46 1.36 2jtcA12 LYS 32 HD2 0.11 -0.08 0.03 -0.04 1.69 1.71 2jtcA12 LYS 32 HD3 0.07 0.08 0.03 -0.04 1.68 1.81 2jtcA12 LYS 32 HE2 -0.02 0.05 0.11 -0.04 2.99 3.09 2jtcA12 LYS 32 HE3 0.01 0.00 0.07 -0.04 2.99 3.02 2jtcA12 PRO 33 HA 0.00 0.09 0.58 -0.51 4.44 4.60 2jtcA12 PRO 33 HB2 0.01 0.02 0.05 -0.04 2.28 2.32 2jtcA12 PRO 33 HB3 -0.00 0.05 0.12 -0.04 2.02 2.15 2jtcA12 PRO 33 HG2 0.01 0.02 0.15 -0.04 2.03 2.16 2jtcA12 PRO 33 HG3 -0.01 0.07 0.13 -0.04 2.03 2.18 2jtcA12 PRO 33 HD2 0.01 0.07 0.21 -0.04 3.68 3.93 2jtcA12 PRO 33 HD3 -0.05 0.18 0.28 -0.04 3.65 4.02 2jtcA12 GLY 34 H 0.01 0.20 0.21 -0.55 8.43 8.30 2jtcA12 GLY 34 HA2 0.02 -0.01 0.33 -0.51 4.01 3.84 2jtcA12 GLY 34 HA3 0.03 0.09 0.52 -0.51 4.01 4.14 2jtcA12 GLU 35 H 0.06 0.19 -0.54 -0.55 8.60 7.77 2jtcA12 GLU 35 HA 0.11 0.17 0.85 -0.75 4.29 4.66 2jtcA12 GLU 35 HB2 0.17 0.04 -0.24 -0.04 2.09 2.02 2jtcA12 GLU 35 HB3 0.31 0.04 -0.08 -0.04 1.99 2.23 2jtcA12 GLU 35 HG2 0.65 -0.02 0.07 -0.04 2.34 2.99 2jtcA12 GLU 35 HG3 0.24 0.02 0.10 -0.04 2.34 2.66 2jtcA12 GLN 36 H 0.13 0.05 0.09 -0.55 8.47 8.20 2jtcA12 GLN 36 HA -0.15 0.08 0.40 -0.75 4.36 3.93 2jtcA12 GLN 36 HB2 -0.04 -0.04 0.12 -0.04 2.15 2.14 2jtcA12 GLN 36 HB3 -0.62 0.12 -0.03 -0.04 2.02 1.45 2jtcA12 GLN 36 HG2 -0.05 0.01 0.04 -0.04 2.40 2.36 2jtcA12 GLN 36 HG3 -0.14 -0.02 0.10 -0.04 2.39 2.29 2jtcA12 GLN 36 HE21 0.03 -0.00 0.01 -0.04 6.97 6.97 2jtcA12 GLN 36 HE22 0.02 0.03 -0.02 -0.04 7.69 7.67 2jtcA12 SER 37 H -0.33 0.10 0.15 -0.55 8.46 7.83 2jtcA12 SER 37 HA -0.24 0.10 0.68 -0.75 4.49 4.28 2jtcA12 SER 37 HB2 -0.12 0.05 0.08 -0.04 3.95 3.92 2jtcA12 SER 37 HB3 -0.17 -0.01 0.17 -0.04 3.93 3.88 2jtcA12 PHE 38 H 0.02 0.19 0.12 -0.55 8.34 8.12 2jtcA12 PHE 38 HA 0.01 0.24 0.82 -0.75 4.62 4.93 2jtcA12 PHE 38 HB2 0.08 0.08 0.08 -0.04 3.15 3.34 2jtcA12 PHE 38 HB3 -0.05 -0.02 0.12 -0.04 3.06 3.07 2jtcA12 PHE 38 HD2 0.17 0.01 -0.01 -0.04 7.28 7.41 2jtcA12 PHE 38 HE2 0.10 -0.03 -0.06 -0.04 7.38 7.35 2jtcA12 PHE 38 HZ 0.07 -0.08 -0.04 -0.04 7.32 7.23 2jtcA12 VAL 39 H 0.00 -0.02 -0.15 -0.55 8.24 7.53 2jtcA12 VAL 39 HA -0.03 0.07 0.03 -0.75 4.13 3.45 2jtcA12 VAL 39 HB -0.03 -0.06 -0.01 -0.04 2.12 1.98 2jtcA12 VAL 39 HG13 -0.05 0.06 -0.02 -0.04 0.97 0.91 2jtcA12 VAL 39 HG23 -0.02 0.09 -0.33 -0.04 0.95 0.64 2jtcA12 GLY 40 H -0.08 0.93 0.29 -0.55 8.43 9.02 2jtcA12 GLY 40 HA2 -0.08 -0.00 0.33 -0.51 4.01 3.74 2jtcA12 GLY 40 HA3 -0.04 0.06 0.52 -0.51 4.01 4.04 2jtcA12 GLN 41 H -0.01 0.35 -0.45 -0.55 8.47 7.81 2jtcA12 GLN 41 HA 0.03 0.06 0.54 -0.75 4.36 4.24 2jtcA12 GLN 41 HB2 0.09 0.11 0.11 -0.04 2.15 2.41 2jtcA12 GLN 41 HB3 0.09 -0.01 -0.11 -0.04 2.02 1.94 2jtcA12 GLN 41 HG2 0.08 0.01 -0.19 -0.04 2.40 2.26 2jtcA12 GLN 41 HG3 0.13 -0.08 -0.25 -0.04 2.39 2.16 2jtcA12 GLN 41 HE21 0.09 0.10 0.05 -0.04 6.97 7.16 2jtcA12 GLN 41 HE22 0.33 -0.08 0.00 -0.04 7.69 7.90 2jtcA12 HIS 42 H 0.11 0.11 0.10 -0.55 8.41 8.18 2jtcA12 HIS 42 HA 0.03 0.04 0.33 -0.75 4.63 4.27 2jtcA12 HIS 42 HB2 0.02 -0.14 0.15 -0.04 3.26 3.25 2jtcA12 HIS 42 HB3 0.01 0.23 0.02 -0.04 3.20 3.41 2jtcA12 HIS 42 HD2 0.00 -0.08 -0.01 -0.04 6.97 6.84 2jtcA12 HIS 42 HE1 -0.01 -0.00 -0.15 -0.04 7.75 7.54 2jtcA12 ALA 43 H 0.13 0.51 0.16 -0.55 8.40 8.66 2jtcA12 ALA 43 HA 0.06 0.07 0.13 -0.75 4.34 3.84 2jtcA12 ALA 43 HB3 0.31 0.02 -0.10 -0.04 1.41 1.60 2jtcA12 ALA 44 H 0.07 0.24 0.01 -0.55 8.40 8.17 2jtcA12 ALA 44 HA 0.07 0.24 0.59 -0.75 4.34 4.48 2jtcA12 ALA 44 HB3 -0.01 -0.05 0.02 -0.04 1.41 1.32 2jtcA12 THR 45 H 0.05 0.41 0.28 -0.55 8.28 8.47 2jtcA12 THR 45 HA 0.26 0.19 0.48 -0.75 4.39 4.57 2jtcA12 THR 45 HB 0.07 -0.03 -0.00 -0.04 4.32 4.32 2jtcA12 THR 45 HG23 0.07 0.06 -0.20 -0.04 1.22 1.11 2jtcA12 GLY 46 H -0.03 -0.06 -0.03 -0.55 8.43 7.77 2jtcA12 GLY 46 HA2 -0.10 0.21 0.50 -0.51 4.01 4.11 2jtcA12 GLY 46 HA3 -0.10 0.20 0.73 -0.51 4.01 4.33 2jtcA12 SER 47 H -0.15 0.25 0.23 -0.55 8.46 8.24 2jtcA12 SER 47 HA -0.16 0.14 0.41 -0.75 4.49 4.13 2jtcA12 SER 47 HB2 -0.39 0.26 0.25 -0.04 3.95 4.04 2jtcA12 SER 47 HB3 -0.46 0.10 0.29 -0.04 3.93 3.82 2jtcA12 VAL 48 H -0.09 0.10 -0.09 -0.55 8.24 7.62 2jtcA12 VAL 48 HA 0.08 0.04 0.27 -0.75 4.13 3.77 2jtcA12 VAL 48 HB -0.03 -0.02 0.03 -0.04 2.12 2.05 2jtcA12 VAL 48 HG13 0.03 -0.00 -0.19 -0.04 0.97 0.76 2jtcA12 VAL 48 HG23 0.06 0.03 -0.13 -0.04 0.95 0.87 2jtcA12 ALA 49 H -0.03 0.14 -0.42 -0.55 8.40 7.54 2jtcA12 ALA 49 HA 0.01 0.02 0.26 -0.75 4.34 3.88 2jtcA12 ALA 49 HB3 0.01 0.07 -0.10 -0.04 1.41 1.35 2jtcA12 THR 50 H -0.03 0.67 -0.16 -0.55 8.28 8.22 2jtcA12 THR 50 HA 0.06 -0.00 0.31 -0.75 4.39 4.00 2jtcA12 THR 50 HB -0.07 -0.01 0.02 -0.04 4.32 4.21 2jtcA12 THR 50 HG23 -0.06 0.01 -0.20 -0.04 1.22 0.92 2jtcA12 ALA 51 H -0.01 0.81 -0.37 -0.55 8.40 8.28 2jtcA12 ALA 51 HA -0.04 0.03 0.29 -0.75 4.34 3.87 2jtcA12 ALA 51 HB3 -0.11 -0.01 -0.11 -0.04 1.41 1.14 2jtcA12 THR 52 H 0.09 0.52 -0.13 -0.55 8.28 8.21 2jtcA12 THR 52 HA 0.02 0.05 0.46 -0.75 4.39 4.16 2jtcA12 THR 52 HB -0.03 0.05 0.10 -0.04 4.32 4.40 2jtcA12 THR 52 HG23 -0.18 -0.01 -0.16 -0.04 1.22 0.83 2jtcA12 ALA 53 H 0.03 1.00 0.09 -0.55 8.40 8.98 2jtcA12 ALA 53 HA 0.03 0.02 0.27 -0.75 4.34 3.91 2jtcA12 ALA 53 HB3 0.16 -0.00 -0.05 -0.04 1.41 1.48 2jtcA12 GLN 54 H 0.08 0.36 -0.71 -0.55 8.47 7.65 2jtcA12 GLN 54 HA -0.56 0.07 0.44 -0.75 4.36 3.55 2jtcA12 GLN 54 HB2 -0.09 0.16 0.12 -0.04 2.15 2.29 2jtcA12 GLN 54 HB3 -0.24 -0.05 0.00 -0.04 2.02 1.69 2jtcA12 GLN 54 HG2 -0.43 -0.13 0.01 -0.04 2.40 1.82 2jtcA12 GLN 54 HG3 0.12 0.16 0.09 -0.04 2.39 2.72 2jtcA12 GLN 54 HE21 -0.04 0.13 0.07 -0.04 6.97 7.09 2jtcA12 GLN 54 HE22 -0.04 0.01 -0.05 -0.04 7.69 7.57 2jtcA12 ILE 55 H -0.06 0.37 -0.11 -0.55 8.25 7.90 2jtcA12 ILE 55 HA -0.14 0.01 0.40 -0.75 4.18 3.69 2jtcA12 ILE 55 HB -0.08 0.03 0.13 -0.04 1.89 1.93 2jtcA12 ILE 55 HG12 -0.14 -0.07 -0.08 -0.04 1.49 1.16 2jtcA12 ILE 55 HG13 -0.09 0.07 0.10 -0.04 1.21 1.25 2jtcA12 ILE 55 HG23 -0.08 -0.01 -0.02 -0.04 0.93 0.78 2jtcA12 ILE 55 HD13 -0.02 0.00 -0.24 -0.04 0.88 0.58 2jtcA12 MET 56 H -0.03 0.53 -0.59 -0.55 8.47 7.83 2jtcA12 MET 56 HA 0.09 0.02 0.41 -0.75 4.52 4.28 2jtcA12 MET 56 HB2 0.06 0.09 0.14 -0.04 2.15 2.40 2jtcA12 MET 56 HB3 0.14 -0.04 -0.04 -0.04 2.03 2.04 2jtcA12 MET 56 HG2 -0.30 -0.01 -0.13 -0.04 2.63 2.15 2jtcA12 MET 56 HG3 -0.21 0.01 -0.48 -0.04 2.56 1.85 2jtcA12 MET 56 HE3 -0.42 0.01 -0.06 -0.04 2.10 1.58 2jtcA12 LYS 57 H 0.05 0.39 -0.27 -0.55 8.42 8.03 2jtcA12 LYS 57 HA 0.17 0.03 0.46 -0.75 4.32 4.23 2jtcA12 LYS 57 HB2 0.31 -0.04 0.10 -0.04 1.87 2.19 2jtcA12 LYS 57 HB3 -0.21 0.11 0.26 -0.04 1.79 1.91 2jtcA12 LYS 57 HG2 0.02 -0.10 -0.04 -0.04 1.46 1.30 2jtcA12 LYS 57 HG3 -0.04 0.04 -0.29 -0.04 1.46 1.13 2jtcA12 LYS 57 HD2 0.26 -0.04 0.07 -0.04 1.69 1.93 2jtcA12 LYS 57 HD3 0.51 -0.04 -0.19 -0.04 1.68 1.92 2jtcA12 LYS 57 HE2 0.21 -0.20 -0.39 -0.04 2.99 2.57 2jtcA12 LYS 57 HE3 0.07 -0.03 -0.06 -0.04 2.99 2.93 2jtcA12 TYR 58 H -0.07 0.68 0.00 -0.55 8.29 8.34 2jtcA12 TYR 58 HA -0.23 0.01 0.31 -0.75 4.56 3.90 2jtcA12 TYR 58 HB2 -0.30 -0.08 0.07 -0.04 3.06 2.70 2jtcA12 TYR 58 HB3 -0.64 0.12 0.06 -0.04 2.98 2.48 2jtcA12 TYR 58 HD2 -0.63 -0.01 -0.23 -0.04 7.15 6.24 2jtcA12 TYR 58 HE2 -0.06 0.09 -0.02 -0.04 6.85 6.83 2jtcA12 HIS 59 H -0.16 0.12 -0.76 -0.55 8.41 7.06 2jtcA12 HIS 59 HA -0.14 0.17 0.84 -0.75 4.63 4.75 2jtcA12 HIS 59 HB2 0.18 -0.01 0.03 -0.04 3.26 3.42 2jtcA12 HIS 59 HB3 -0.03 -0.08 0.02 -0.04 3.20 3.06 2jtcA12 HIS 59 HD2 0.17 -0.12 0.01 -0.04 6.97 6.99 2jtcA12 HIS 59 HE1 0.18 0.04 0.06 -0.04 7.75 7.98 2jtcA12 ASN 60 H -0.60 0.40 -0.05 -0.55 8.53 7.73 2jtcA12 ASN 60 HA -4.85 -0.05 0.33 -0.75 4.76 -0.56 2jtcA12 ASN 60 HB2 -1.51 -0.10 0.21 -0.04 2.88 1.44 2jtcA12 ASN 60 HB3 -0.79 -0.05 0.10 -0.04 2.79 2.01 2jtcA12 ASN 60 HD21 -0.22 0.03 0.00 -0.04 7.03 6.81 2jtcA12 ASN 60 HD22 -0.27 -0.05 -0.20 -0.04 7.74 7.19 2jtcA12 TYR 61 H -0.42 0.04 -0.23 -0.55 8.29 7.14 2jtcA12 TYR 61 HA -0.29 0.16 0.56 -0.75 4.56 4.24 2jtcA12 TYR 61 HB2 -0.57 -0.03 -0.01 -0.04 3.06 2.40 2jtcA12 TYR 61 HB3 -0.73 -0.04 0.08 -0.04 2.98 2.25 2jtcA12 TYR 61 HD2 -0.60 0.00 -0.05 -0.04 7.15 6.47 2jtcA12 TYR 61 HE2 -0.04 0.09 -0.20 -0.04 6.85 6.66 2jtcA12 PRO 62 HA -0.42 0.06 0.42 -0.51 4.44 3.99 2jtcA12 PRO 62 HB2 0.42 -0.00 -0.21 -0.04 2.28 2.45 2jtcA12 PRO 62 HB3 -0.08 0.10 0.05 -0.04 2.02 2.05 2jtcA12 PRO 62 HG2 0.34 -0.05 -0.01 -0.04 2.03 2.28 2jtcA12 PRO 62 HG3 0.58 0.00 0.06 -0.04 2.03 2.63 2jtcA12 PRO 62 HD2 0.46 -0.02 0.08 -0.04 3.68 4.16 2jtcA12 PRO 62 HD3 -0.04 0.20 0.12 -0.04 3.65 3.88 2jtcA12 ASN 63 H 0.16 0.24 0.28 -0.55 8.53 8.66 2jtcA12 ASN 63 HA 0.16 0.20 0.48 -0.75 4.76 4.85 2jtcA12 ASN 63 HB2 0.18 0.03 0.20 -0.04 2.88 3.25 2jtcA12 ASN 63 HB3 0.10 -0.06 0.00 -0.04 2.79 2.79 2jtcA12 ASN 63 HD21 0.04 0.15 0.18 -0.04 7.03 7.36 2jtcA12 ASN 63 HD22 0.21 -0.20 0.14 -0.04 7.74 7.86 2jtcA12 LYS 64 H 0.09 0.11 -0.29 -0.55 8.42 7.77 2jtcA12 LYS 64 HA -0.07 0.11 0.74 -0.75 4.32 4.35 2jtcA12 LYS 64 HB2 0.01 -0.14 -0.12 -0.04 1.87 1.58 2jtcA12 LYS 64 HB3 -0.00 0.09 -0.06 -0.04 1.79 1.78 2jtcA12 LYS 64 HG2 -0.05 0.15 0.04 -0.04 1.46 1.56 2jtcA12 LYS 64 HG3 -0.06 0.00 0.15 -0.04 1.46 1.52 2jtcA12 LYS 64 HD2 -0.02 -0.05 -0.02 -0.04 1.69 1.56 2jtcA12 LYS 64 HD3 -0.01 -0.10 -0.03 -0.04 1.68 1.50 2jtcA12 LYS 64 HE2 -0.00 0.07 -0.02 -0.04 2.99 3.00 2jtcA12 LYS 64 HE3 -0.01 0.05 0.03 -0.04 2.99 3.02 2jtcA12 GLY 65 H -0.16 0.25 0.03 -0.55 8.43 8.00 2jtcA12 GLY 65 HA2 0.18 -0.02 0.27 -0.51 4.01 3.94 2jtcA12 GLY 65 HA3 -0.06 0.08 0.14 -0.51 4.01 3.66 2jtcA12 LEU 66 H 0.04 0.27 0.20 -0.55 8.37 8.33 2jtcA12 LEU 66 HA 0.02 0.08 0.57 -0.75 4.35 4.27 2jtcA12 LEU 66 HB2 0.06 -0.04 -0.00 -0.04 1.64 1.61 2jtcA12 LEU 66 HB3 0.01 0.10 -0.02 -0.04 1.64 1.69 2jtcA12 LEU 66 HG 0.07 -0.02 -0.05 -0.04 1.64 1.60 2jtcA12 LEU 66 HD13 0.10 -0.03 -0.06 -0.04 0.93 0.90 2jtcA12 LEU 66 HD23 0.04 -0.02 0.04 -0.04 0.89 0.90 2jtcA12 LYS 67 H -0.07 0.25 0.14 -0.55 8.42 8.19 2jtcA12 LYS 67 HA 0.01 0.04 0.73 -0.75 4.32 4.35 2jtcA12 LYS 67 HB2 0.01 0.10 -0.10 -0.04 1.87 1.84 2jtcA12 LYS 67 HB3 -0.00 0.11 0.11 -0.04 1.79 1.96 2jtcA12 LYS 67 HG2 0.04 0.09 -0.04 -0.04 1.46 1.51 2jtcA12 LYS 67 HG3 0.03 -0.06 0.11 -0.04 1.46 1.50 2jtcA12 LYS 67 HD2 0.03 -0.09 0.01 -0.04 1.69 1.61 2jtcA12 LYS 67 HD3 0.04 0.08 0.00 -0.04 1.68 1.76 2jtcA12 LYS 67 HE2 0.09 -0.10 -0.03 -0.04 2.99 2.91 2jtcA12 LYS 67 HE3 0.09 0.20 -0.07 -0.04 2.99 3.17 2jtcA12 ASP 68 H 0.04 0.17 0.16 -0.55 8.40 8.22 2jtcA12 ASP 68 HA -0.05 -0.11 0.63 -0.75 4.63 4.34 2jtcA12 ASP 68 HB2 0.26 0.10 0.03 -0.04 2.71 3.05 2jtcA12 ASP 68 HB3 0.11 -0.14 0.15 -0.04 2.70 2.78 2jtcA12 TYR 69 H -0.05 0.50 0.46 -0.55 8.29 8.65 2jtcA12 TYR 69 HA 0.04 0.17 0.80 -0.75 4.56 4.82 2jtcA12 TYR 69 HB2 -0.07 0.10 -0.08 -0.04 3.06 2.97 2jtcA12 TYR 69 HB3 -0.02 -0.07 0.05 -0.04 2.98 2.90 2jtcA12 TYR 69 HD2 0.06 -0.00 -0.17 -0.04 7.15 6.99 2jtcA12 TYR 69 HE2 0.05 -0.05 -0.03 -0.04 6.85 6.78 2jtcA12 THR 70 H -0.90 0.28 0.22 -0.55 8.28 7.33 2jtcA12 THR 70 HA 0.15 0.37 0.94 -0.75 4.39 5.09 2jtcA12 THR 70 HB 0.26 -0.03 -0.19 -0.04 4.32 4.32 2jtcA12 THR 70 HG23 -0.08 -0.01 -0.07 -0.04 1.22 1.02 2jtcA12 TYR 71 H -0.02 0.55 0.35 -0.55 8.29 8.61 2jtcA12 TYR 71 HA -0.02 0.08 0.68 -0.75 4.56 4.55 2jtcA12 TYR 71 HB2 0.10 0.00 0.12 -0.04 3.06 3.23 2jtcA12 TYR 71 HB3 0.24 0.05 -0.25 -0.04 2.98 2.98 2jtcA12 TYR 71 HD2 0.14 0.13 -0.20 -0.04 7.15 7.18 2jtcA12 TYR 71 HE2 0.14 -0.06 -0.13 -0.04 6.85 6.76 2jtcA12 THR 72 H 0.11 0.13 0.15 -0.55 8.28 8.13 2jtcA12 THR 72 HA -0.16 0.10 0.78 -0.75 4.39 4.36 2jtcA12 THR 72 HB 0.04 -0.01 0.08 -0.04 4.32 4.39 2jtcA12 THR 72 HG23 0.00 0.01 -0.04 -0.04 1.22 1.15 2jtcA12 LEU 73 H -0.10 0.74 0.34 -0.55 8.37 8.80 2jtcA12 LEU 73 HA 0.23 -0.02 0.40 -0.75 4.35 4.20 2jtcA12 LEU 73 HB2 -0.09 0.14 0.27 -0.04 1.64 1.92 2jtcA12 LEU 73 HB3 0.15 0.07 0.07 -0.04 1.64 1.88 2jtcA12 LEU 73 HG 0.16 -0.11 0.17 -0.04 1.64 1.82 2jtcA12 LEU 73 HD13 0.05 0.01 0.08 -0.04 0.93 1.03 2jtcA12 LEU 73 HD23 -0.10 -0.01 -0.01 -0.04 0.89 0.73 2jtcA12 SER 74 H 0.19 0.06 0.20 -0.55 8.46 8.37 2jtcA12 SER 74 HA 0.06 0.09 0.48 -0.75 4.49 4.37 2jtcA12 SER 74 HB2 0.05 0.02 0.13 -0.04 3.95 4.11 2jtcA12 SER 74 HB3 0.09 0.10 0.19 -0.04 3.93 4.28 2jtcA12 SER 75 H -0.05 0.15 0.20 -0.55 8.46 8.21 2jtcA12 SER 75 HA -0.82 0.17 0.43 -0.75 4.49 3.51 2jtcA12 SER 75 HB2 -0.12 -0.05 0.09 -0.04 3.95 3.83 2jtcA12 SER 75 HB3 -0.26 0.03 0.14 -0.04 3.93 3.79 2jtcA12 ASN 76 H 0.00 -0.08 -0.69 -0.55 8.53 7.21 2jtcA12 ASN 76 HA 0.04 0.20 0.69 -0.75 4.76 4.94 2jtcA12 ASN 76 HB2 0.04 -0.07 0.01 -0.04 2.88 2.82 2jtcA12 ASN 76 HB3 0.05 0.01 0.05 -0.04 2.79 2.86 2jtcA12 ASN 76 HD21 0.02 0.02 0.05 -0.04 7.03 7.08 2jtcA12 ASN 76 HD22 0.00 -0.02 -0.01 -0.04 7.74 7.68 2jtcA12 ASN 77 H 0.29 0.40 -0.27 -0.55 8.53 8.40 2jtcA12 ASN 77 HA 0.23 0.04 0.47 -0.75 4.76 4.75 2jtcA12 ASN 77 HB2 0.27 -0.09 0.17 -0.04 2.88 3.19 2jtcA12 ASN 77 HB3 0.36 0.11 0.17 -0.04 2.79 3.38 2jtcA12 ASN 77 HD21 0.23 -0.13 0.10 -0.04 7.03 7.20 2jtcA12 ASN 77 HD22 0.43 0.44 0.07 -0.04 7.74 8.64 2jtcA12 PRO 78 HA -0.14 0.20 0.45 -0.51 4.44 4.44 2jtcA12 PRO 78 HB2 -0.46 0.02 -0.10 -0.04 2.28 1.70 2jtcA12 PRO 78 HB3 -0.17 0.05 0.09 -0.04 2.02 1.95 2jtcA12 PRO 78 HG2 -1.45 -0.06 -0.06 -0.04 2.03 0.41 2jtcA12 PRO 78 HG3 -0.22 0.04 0.10 -0.04 2.03 1.91 2jtcA12 PRO 78 HD2 -0.04 -0.00 0.16 -0.04 3.68 3.75 2jtcA12 PRO 78 HD3 0.03 0.47 0.44 -0.04 3.65 4.55 2jtcA12 TYR 79 H 0.09 0.06 -0.57 -0.55 8.29 7.33 2jtcA12 TYR 79 HA -0.04 0.33 0.81 -0.75 4.56 4.90 2jtcA12 TYR 79 HB2 0.28 0.18 0.10 -0.04 3.06 3.58 2jtcA12 TYR 79 HB3 -0.09 -0.08 0.21 -0.04 2.98 2.98 2jtcA12 TYR 79 HD2 0.15 0.16 0.02 -0.04 7.15 7.43 2jtcA12 TYR 79 HE2 0.17 -0.03 0.01 -0.04 6.85 6.96 2jtcA12 PHE 80 H 0.13 0.35 -0.13 -0.55 8.34 8.14 2jtcA12 PHE 80 HA 0.00 0.08 0.71 -0.75 4.62 4.66 2jtcA12 PHE 80 HB2 0.04 0.05 -0.12 -0.04 3.15 3.07 2jtcA12 PHE 80 HB3 0.01 -0.09 -0.05 -0.04 3.06 2.89 2jtcA12 PHE 80 HD2 0.11 -0.12 -0.13 -0.04 7.28 7.11 2jtcA12 PHE 80 HE2 0.10 0.18 -0.03 -0.04 7.38 7.59 2jtcA12 PHE 80 HZ 0.05 0.03 -0.53 -0.04 7.32 6.83 2jtcA12 ASN 81 H 0.10 0.10 0.00 -0.55 8.53 8.18 2jtcA12 ASN 81 HA -0.07 0.07 0.32 -0.75 4.76 4.33 2jtcA12 ASN 81 HB2 0.05 -0.13 0.12 -0.04 2.88 2.88 2jtcA12 ASN 81 HB3 0.03 0.05 0.07 -0.04 2.79 2.90 2jtcA12 ASN 81 HD21 0.06 -0.03 0.06 -0.04 7.03 7.07 2jtcA12 ASN 81 HD22 0.02 0.04 0.01 -0.04 7.74 7.77 2jtcA12 HIS 82 H 0.08 -0.00 -0.15 -0.55 8.41 7.79 2jtcA12 HIS 82 HA 0.08 0.11 0.24 -0.75 4.63 4.30 2jtcA12 HIS 82 HB2 0.04 -0.08 -0.35 -0.04 3.26 2.83 2jtcA12 HIS 82 HB3 0.04 -0.09 -0.03 -0.04 3.20 3.07 2jtcA12 HIS 82 HD2 0.08 -0.15 -0.01 -0.04 6.97 6.84 2jtcA12 HIS 82 HE1 0.02 -0.11 -0.13 -0.04 7.75 7.48 2jtcA12 PRO 83 HA 0.05 0.15 0.44 -0.51 4.44 4.57 2jtcA12 PRO 83 HB2 0.03 0.02 0.25 -0.04 2.28 2.54 2jtcA12 PRO 83 HB3 0.04 0.05 0.11 -0.04 2.02 2.17 2jtcA12 PRO 83 HG2 0.04 0.02 0.06 -0.04 2.03 2.11 2jtcA12 PRO 83 HG3 0.05 0.07 0.06 -0.04 2.03 2.16 2jtcA12 PRO 83 HD2 0.08 -0.14 0.09 -0.04 3.68 3.67 2jtcA12 PRO 83 HD3 0.13 0.20 0.04 -0.04 3.65 3.98 2jtcA12 LYS 84 H 0.05 0.88 -0.52 -0.55 8.42 8.28 2jtcA12 LYS 84 HA -0.01 0.15 0.80 -0.75 4.32 4.50 2jtcA12 LYS 84 HB2 0.07 -0.06 -0.07 -0.04 1.87 1.77 2jtcA12 LYS 84 HB3 0.00 0.05 0.01 -0.04 1.79 1.81 2jtcA12 LYS 84 HG2 -0.57 0.01 -0.05 -0.04 1.46 0.80 2jtcA12 LYS 84 HG3 -0.26 -0.03 -0.21 -0.04 1.46 0.92 2jtcA12 LYS 84 HD2 -0.10 0.14 -0.19 -0.04 1.69 1.51 2jtcA12 LYS 84 HD3 0.03 -0.05 -0.02 -0.04 1.68 1.59 2jtcA12 LYS 84 HE2 -0.55 -0.00 -0.08 -0.04 2.99 2.32 2jtcA12 LYS 84 HE3 -0.16 0.03 -0.13 -0.04 2.99 2.68 2jtcA12 ASN 85 H -0.06 0.20 0.12 -0.55 8.53 8.24 2jtcA12 ASN 85 HA -0.25 0.25 1.03 -0.75 4.76 5.05 2jtcA12 ASN 85 HB2 -0.06 -0.02 0.01 -0.04 2.88 2.77 2jtcA12 ASN 85 HB3 -0.09 0.01 -0.13 -0.04 2.79 2.54 2jtcA12 ASN 85 HD21 -0.03 0.03 -0.00 -0.04 7.03 6.98 2jtcA12 ASN 85 HD22 -0.02 0.01 -0.13 -0.04 7.74 7.56 2jtcA12 LEU 86 H -0.51 0.76 0.38 -0.55 8.37 8.45 2jtcA12 LEU 86 HA -0.07 0.16 0.95 -0.75 4.35 4.63 2jtcA12 LEU 86 HB2 -0.47 -0.01 0.14 -0.04 1.64 1.26 2jtcA12 LEU 86 HB3 0.03 0.04 0.00 -0.04 1.64 1.67 2jtcA12 LEU 86 HG -0.19 0.04 -0.24 -0.04 1.64 1.21 2jtcA12 LEU 86 HD13 -0.70 -0.05 -0.14 -0.04 0.93 0.00 2jtcA12 LEU 86 HD23 0.08 0.00 -0.04 -0.04 0.89 0.89 2jtcA12 PHE 87 H 0.13 0.22 0.15 -0.55 8.34 8.29 2jtcA12 PHE 87 HA 0.03 0.26 1.21 -0.75 4.62 5.37 2jtcA12 PHE 87 HB2 -0.03 -0.00 -0.07 -0.04 3.15 3.01 2jtcA12 PHE 87 HB3 -0.03 -0.01 0.06 -0.04 3.06 3.05 2jtcA12 PHE 87 HD2 -0.01 0.03 -0.11 -0.04 7.28 7.14 2jtcA12 PHE 87 HE2 -0.01 -0.01 -0.11 -0.04 7.38 7.21 2jtcA12 PHE 87 HZ -0.01 -0.01 -0.08 -0.04 7.32 7.17 2jtcA12 ALA 88 H -0.26 1.04 0.39 -0.55 8.40 9.01 2jtcA12 ALA 88 HA -0.39 0.19 0.86 -0.75 4.34 4.24 2jtcA12 ALA 88 HB3 -0.05 0.02 0.11 -0.04 1.41 1.44 2jtcA12 ALA 89 H -0.62 0.29 0.01 -0.55 8.40 7.54 2jtcA12 ALA 89 HA -0.30 0.06 0.43 -0.75 4.34 3.78 2jtcA12 ALA 89 HB3 0.08 0.04 0.08 -0.04 1.41 1.58 2jtcA12 ILE 90 H -0.21 0.83 -0.34 -0.55 8.25 7.98 2jtcA12 ILE 90 HA -0.14 0.04 0.24 -0.75 4.18 3.56 2jtcA12 ILE 90 HB -0.09 0.32 -0.18 -0.04 1.89 1.90 2jtcA12 ILE 90 HG12 -0.03 -0.06 -0.06 -0.04 1.49 1.30 2jtcA12 ILE 90 HG13 -0.09 0.07 0.13 -0.04 1.21 1.28 2jtcA12 ILE 90 HG23 -0.06 -0.01 -0.06 -0.04 0.93 0.77 2jtcA12 ILE 90 HD13 -0.11 0.05 -0.00 -0.04 0.88 0.78 2jtcA12 SER 91 H -0.03 0.08 -0.52 -0.55 8.46 7.44 2jtcA12 SER 91 HA -0.02 0.30 -0.36 -0.75 4.49 3.65 2jtcA12 SER 91 HB2 0.02 0.08 -0.11 -0.04 3.95 3.90 2jtcA12 SER 91 HB3 0.02 0.15 0.05 -0.04 3.93 4.10 2jtcA12 THR 92 H -0.04 0.12 -1.07 -0.55 8.28 6.75 2jtcA12 THR 92 HA -0.03 0.19 0.81 -0.75 4.39 4.61 2jtcA12 THR 92 HB -0.00 -0.03 0.09 -0.04 4.32 4.34 2jtcA12 THR 92 HG23 0.06 -0.05 -0.17 -0.04 1.22 1.01 2jtcA12 ARG 93 H -0.13 1.03 -0.00 -0.55 8.46 8.81 2jtcA12 ARG 93 HA -0.21 0.02 0.49 -0.75 4.34 3.88 2jtcA12 ARG 93 HB2 -0.35 0.11 0.20 -0.04 1.90 1.83 2jtcA12 ARG 93 HB3 -0.83 -0.02 -0.16 -0.04 1.80 0.75 2jtcA12 ARG 93 HG2 -0.21 0.07 -0.39 -0.04 1.67 1.11 2jtcA12 ARG 93 HG3 -0.24 -0.07 -0.12 -0.04 1.67 1.20 2jtcA12 ARG 93 HD2 -0.45 0.02 -0.16 -0.04 3.22 2.59 2jtcA12 ARG 93 HD3 -0.25 -0.00 -0.05 -0.04 3.22 2.87 2jtcA12 GLN 94 H -0.27 0.12 0.04 -0.55 8.47 7.82 2jtcA12 GLN 94 HA -0.14 0.27 0.95 -0.75 4.36 4.68 2jtcA12 GLN 94 HB2 -0.10 0.02 0.05 -0.04 2.15 2.08 2jtcA12 GLN 94 HB3 -0.11 -0.09 0.21 -0.04 2.02 2.00 2jtcA12 GLN 94 HG2 -0.06 0.06 -0.01 -0.04 2.40 2.35 2jtcA12 GLN 94 HG3 -0.05 -0.07 -0.00 -0.04 2.39 2.22 2jtcA12 GLN 94 HE21 -0.05 0.01 -0.26 -0.04 6.97 6.63 2jtcA12 GLN 94 HE22 -0.05 -0.10 -0.10 -0.04 7.69 7.39 2jtcA12 TYR 95 H -0.19 0.46 -0.09 -0.55 8.29 7.92 2jtcA12 TYR 95 HA -0.44 -0.02 0.47 -0.75 4.56 3.81 2jtcA12 TYR 95 HB2 -0.33 0.13 -0.14 -0.04 3.06 2.67 2jtcA12 TYR 95 HB3 -1.48 -0.08 -0.04 -0.04 2.98 1.34 2jtcA12 TYR 95 HD2 -0.21 0.10 -0.23 -0.04 7.15 6.76 2jtcA12 TYR 95 HE2 0.17 -0.04 -0.13 -0.04 6.85 6.82 2jtcA12 ASN 96 H -0.16 0.31 0.14 -0.55 8.53 8.27 2jtcA12 ASN 96 HA -0.08 0.17 0.60 -0.75 4.76 4.70 2jtcA12 ASN 96 HB2 -0.05 0.11 0.08 -0.04 2.88 2.97 2jtcA12 ASN 96 HB3 -0.05 -0.03 0.24 -0.04 2.79 2.91 2jtcA12 ASN 96 HD21 -0.01 0.06 -0.01 -0.04 7.03 7.03 2jtcA12 ASN 96 HD22 0.02 0.03 -0.06 -0.04 7.74 7.69 2jtcA12 TRP 97 H -0.07 0.47 0.19 -0.55 7.97 8.02 2jtcA12 TRP 97 HA 0.06 0.07 0.29 -0.75 4.62 4.28 2jtcA12 TRP 97 HB2 0.04 -0.04 0.08 -0.04 3.23 3.27 2jtcA12 TRP 97 HB3 0.03 0.09 0.10 -0.04 3.23 3.40 2jtcA12 TRP 97 HD1 0.04 -0.08 -0.02 -0.04 7.22 7.12 2jtcA12 TRP 97 HE1 0.00 -0.09 -1.45 -0.04 10.20 8.62 2jtcA12 TRP 97 HE3 0.03 0.05 0.02 -0.04 7.59 7.65 2jtcA12 TRP 97 HZ2 -0.25 0.02 -0.20 -0.04 7.44 6.97 2jtcA12 TRP 97 HZ3 -0.02 -0.05 -0.20 -0.04 7.13 6.82 2jtcA12 TRP 97 HH2 -0.33 -0.09 -0.14 -0.04 7.19 6.59 2jtcA12 ASN 98 H 0.12 -0.07 -0.77 -0.55 8.53 7.26 2jtcA12 ASN 98 HA 0.11 0.23 0.58 -0.75 4.76 4.93 2jtcA12 ASN 98 HB2 0.08 -0.05 0.01 -0.04 2.88 2.88 2jtcA12 ASN 98 HB3 0.05 -0.03 -0.09 -0.04 2.79 2.68 2jtcA12 ASN 98 HD21 0.08 -0.02 -0.04 -0.04 7.03 7.01 2jtcA12 ASN 98 HD22 0.05 0.01 -0.02 -0.04 7.74 7.74 2jtcA12 ASN 99 H 0.05 0.43 -0.20 -0.55 8.53 8.27 2jtcA12 ASN 99 HA 0.04 0.09 0.72 -0.75 4.76 4.85 2jtcA12 ASN 99 HB2 -0.00 0.08 0.17 -0.04 2.88 3.08 2jtcA12 ASN 99 HB3 0.02 -0.05 -0.03 -0.04 2.79 2.68 2jtcA12 ASN 99 HD21 -0.01 0.05 -0.01 -0.04 7.03 7.01 2jtcA12 ASN 99 HD22 -0.00 -0.02 -0.04 -0.04 7.74 7.63 2jtcA12 ILE 100 H 0.07 0.48 -0.01 -0.55 8.25 8.25 2jtcA12 ILE 100 HA 0.20 -0.09 0.48 -0.75 4.18 4.02 2jtcA12 ILE 100 HB 0.32 0.09 0.07 -0.04 1.89 2.33 2jtcA12 ILE 100 HG12 -0.05 -0.12 -0.25 -0.04 1.49 1.03 2jtcA12 ILE 100 HG13 -0.10 0.16 -0.09 -0.04 1.21 1.14 2jtcA12 ILE 100 HG23 0.25 -0.01 -0.16 -0.04 0.93 0.97 2jtcA12 ILE 100 HD13 -0.78 -0.01 -0.23 -0.04 0.88 -0.19 2jtcA12 LEU 101 H 0.24 0.13 0.22 -0.55 8.37 8.42 2jtcA12 LEU 101 HA 0.00 0.18 0.35 -0.75 4.35 4.12 2jtcA12 LEU 101 HB2 -1.51 -0.13 -0.08 -0.04 1.64 -0.12 2jtcA12 LEU 101 HB3 -0.37 0.04 0.07 -0.04 1.64 1.34 2jtcA12 LEU 101 HG -0.05 0.22 0.15 -0.04 1.64 1.92 2jtcA12 LEU 101 HD13 -0.20 -0.04 0.06 -0.04 0.93 0.70 2jtcA12 LEU 101 HD23 -0.04 0.03 -0.06 -0.04 0.89 0.77 2jtcA12 PRO 102 HA 0.27 0.06 0.45 -0.51 4.44 4.71 2jtcA12 PRO 102 HB2 0.05 0.21 -0.57 -0.04 2.28 1.93 2jtcA12 PRO 102 HB3 0.02 0.04 0.01 -0.04 2.02 2.05 2jtcA12 PRO 102 HG2 0.01 0.01 0.07 -0.04 2.03 2.08 2jtcA12 PRO 102 HG3 0.01 0.06 0.04 -0.04 2.03 2.10 2jtcA12 PRO 102 HD2 -0.06 -0.00 0.22 -0.04 3.68 3.80 2jtcA12 PRO 102 HD3 0.03 0.22 0.20 -0.04 3.65 4.06 2jtcA12 THR 103 H -0.04 0.15 -0.04 -0.55 8.28 7.80 2jtcA12 THR 103 HA 0.39 0.17 0.85 -0.75 4.39 5.05 2jtcA12 THR 103 HB 0.16 0.16 -0.05 -0.04 4.32 4.54 2jtcA12 THR 103 HG23 -0.03 -0.03 0.10 -0.04 1.22 1.22 2jtcA12 TYR 104 H 0.53 0.36 0.13 -0.55 8.29 8.76 2jtcA12 TYR 104 HA 0.03 0.16 0.94 -0.75 4.56 4.93 2jtcA12 TYR 104 HB2 -0.07 0.02 0.05 -0.04 3.06 3.02 2jtcA12 TYR 104 HB3 -0.13 -0.20 0.04 -0.04 2.98 2.65 2jtcA12 TYR 104 HD2 0.04 -0.05 -0.14 -0.04 7.15 6.95 2jtcA12 TYR 104 HE2 -0.08 0.15 -0.17 -0.04 6.85 6.72 2jtcA12 SER 105 H 0.10 0.08 0.20 -0.55 8.46 8.29 2jtcA12 SER 105 HA 0.10 0.27 0.79 -0.75 4.49 4.89 2jtcA12 SER 105 HB2 0.04 0.08 0.10 -0.04 3.95 4.13 2jtcA12 SER 105 HB3 0.03 0.08 0.03 -0.04 3.93 4.03 2jtcA12 GLY 106 H 0.11 -0.04 0.04 -0.55 8.43 8.00 2jtcA12 GLY 106 HA2 0.03 -0.01 0.31 -0.51 4.01 3.83 2jtcA12 GLY 106 HA3 0.06 0.25 0.71 -0.51 4.01 4.51 2jtcA12 ARG 107 H 0.05 -0.06 -0.21 -0.55 8.46 7.69 2jtcA12 ARG 107 HA 0.02 0.28 0.87 -0.75 4.34 4.76 2jtcA12 ARG 107 HB2 0.02 -0.04 -0.00 -0.04 1.90 1.84 2jtcA12 ARG 107 HB3 0.02 0.04 0.13 -0.04 1.80 1.94 2jtcA12 ARG 107 HG2 0.03 0.11 -0.31 -0.04 1.67 1.45 2jtcA12 ARG 107 HG3 0.03 -0.01 -0.30 -0.04 1.67 1.35 2jtcA12 ARG 107 HD2 0.02 -0.01 -0.02 -0.04 3.22 3.17 2jtcA12 ARG 107 HD3 0.02 0.02 -0.04 -0.04 3.22 3.17 2jtcA12 GLU 108 H 0.05 -0.15 -0.09 -0.55 8.60 7.87 2jtcA12 GLU 108 HA 0.02 0.11 0.44 -0.75 4.29 4.11 2jtcA12 GLU 108 HB2 0.13 -0.05 0.10 -0.04 2.09 2.22 2jtcA12 GLU 108 HB3 0.07 -0.06 0.18 -0.04 1.99 2.14 2jtcA12 GLU 108 HG2 -0.01 0.11 0.10 -0.04 2.34 2.50 2jtcA12 GLU 108 HG3 0.01 0.07 0.09 -0.04 2.34 2.47 2jtcA12 SER 109 H 0.02 0.04 0.16 -0.55 8.46 8.14 2jtcA12 SER 109 HA 0.00 0.27 0.62 -0.75 4.49 4.63 2jtcA12 SER 109 HB2 0.00 0.06 0.19 -0.04 3.95 4.17 2jtcA12 SER 109 HB3 0.01 0.08 0.16 -0.04 3.93 4.14 2jtcA12 ASN 110 H -0.01 0.18 0.17 -0.55 8.53 8.33 2jtcA12 ASN 110 HA -0.03 0.18 0.53 -0.75 4.76 4.68 2jtcA12 ASN 110 HB2 -0.01 -0.03 0.18 -0.04 2.88 2.97 2jtcA12 ASN 110 HB3 -0.02 0.06 -0.02 -0.04 2.79 2.77 2jtcA12 ASN 110 HD21 -0.01 -0.02 0.03 -0.04 7.03 7.00 2jtcA12 ASN 110 HD22 -0.01 0.06 0.01 -0.04 7.74 7.75 2jtcA12 VAL 111 H -0.01 0.07 0.01 -0.55 8.24 7.77 2jtcA12 VAL 111 HA -0.02 0.13 0.37 -0.75 4.13 3.85 2jtcA12 VAL 111 HB 0.00 -0.09 0.13 -0.04 2.12 2.12 2jtcA12 VAL 111 HG13 -0.01 0.04 -0.08 -0.04 0.97 0.88 2jtcA12 VAL 111 HG23 -0.01 0.02 0.08 -0.04 0.95 1.00 2jtcA12 GLN 112 H 0.02 0.04 -0.18 -0.55 8.47 7.80 2jtcA12 GLN 112 HA 0.05 0.13 0.40 -0.75 4.36 4.18 2jtcA12 GLN 112 HB2 0.10 -0.10 0.07 -0.04 2.15 2.18 2jtcA12 GLN 112 HB3 0.16 0.15 0.15 -0.04 2.02 2.43 2jtcA12 GLN 112 HG2 0.03 0.21 0.14 -0.04 2.40 2.73 2jtcA12 GLN 112 HG3 0.03 -0.11 0.08 -0.04 2.39 2.35 2jtcA12 GLN 112 HE21 -0.01 0.14 0.08 -0.04 6.97 7.13 2jtcA12 GLN 112 HE22 -0.00 -0.02 0.08 -0.04 7.69 7.71 2jtcA12 LYS 113 H -0.00 0.17 -0.53 -0.55 8.42 7.49 2jtcA12 LYS 113 HA -0.25 -0.03 0.39 -0.75 4.32 3.66 2jtcA12 LYS 113 HB2 -0.07 0.03 0.23 -0.04 1.87 2.02 2jtcA12 LYS 113 HB3 -0.15 0.02 0.03 -0.04 1.79 1.66 2jtcA12 LYS 113 HG2 -0.16 -0.15 0.00 -0.04 1.46 1.12 2jtcA12 LYS 113 HG3 -0.02 0.07 -0.02 -0.04 1.46 1.45 2jtcA12 LYS 113 HD2 -0.03 0.08 -0.39 -0.04 1.69 1.31 2jtcA12 LYS 113 HD3 -0.07 -0.00 -0.07 -0.04 1.68 1.49 2jtcA12 LYS 113 HE2 -0.04 -0.25 -0.13 -0.04 2.99 2.52 2jtcA12 LYS 113 HE3 -0.01 0.17 -0.27 -0.04 2.99 2.84 2jtcA12 MET 114 H -0.06 0.83 -0.10 -0.55 8.47 8.59 2jtcA12 MET 114 HA -0.09 0.01 0.31 -0.75 4.52 4.00 2jtcA12 MET 114 HB2 -0.05 -0.00 0.08 -0.04 2.15 2.14 2jtcA12 MET 114 HB3 -0.04 0.09 0.11 -0.04 2.03 2.15 2jtcA12 MET 114 HG2 -0.05 -0.00 -0.11 -0.04 2.63 2.43 2jtcA12 MET 114 HG3 -0.06 -0.01 0.03 -0.04 2.56 2.48 2jtcA12 MET 114 HE3 -0.04 0.00 -0.03 -0.04 2.10 2.00 2jtcA12 ALA 115 H -0.04 0.41 -0.38 -0.55 8.40 7.85 2jtcA12 ALA 115 HA -0.04 0.02 0.35 -0.75 4.34 3.92 2jtcA12 ALA 115 HB3 0.01 0.01 -0.04 -0.04 1.41 1.35 2jtcA12 ILE 116 H -0.07 0.48 -0.01 -0.55 8.25 8.11 2jtcA12 ILE 116 HA -0.08 0.03 0.41 -0.75 4.18 3.79 2jtcA12 ILE 116 HB -0.16 0.06 0.06 -0.04 1.89 1.82 2jtcA12 ILE 116 HG12 -0.73 -0.02 -0.12 -0.04 1.49 0.58 2jtcA12 ILE 116 HG13 -0.30 -0.05 -0.27 -0.04 1.21 0.55 2jtcA12 ILE 116 HG23 -1.13 0.03 -0.03 -0.04 0.93 -0.24 2jtcA12 ILE 116 HD13 -0.46 -0.01 -0.05 -0.04 0.88 0.32 2jtcA12 SER 117 H -0.26 0.66 -0.03 -0.55 8.46 8.29 2jtcA12 SER 117 HA -0.13 0.16 0.43 -0.75 4.49 4.19 2jtcA12 SER 117 HB2 -0.15 -0.28 -0.20 -0.04 3.95 3.28 2jtcA12 SER 117 HB3 -0.20 0.21 0.08 -0.04 3.93 3.98 2jtcA12 GLU 118 H -0.07 0.62 -0.48 -0.55 8.60 8.12 2jtcA12 GLU 118 HA -0.03 -0.01 0.42 -0.75 4.29 3.91 2jtcA12 GLU 118 HB2 -0.06 0.02 0.12 -0.04 2.09 2.14 2jtcA12 GLU 118 HB3 -0.03 0.14 0.18 -0.04 1.99 2.24 2jtcA12 GLU 118 HG2 -0.08 -0.04 -0.17 -0.04 2.34 2.01 2jtcA12 GLU 118 HG3 -0.04 -0.09 -0.02 -0.04 2.34 2.16 2jtcA12 LEU 119 H 0.02 0.78 0.03 -0.55 8.37 8.65 2jtcA12 LEU 119 HA 0.29 -0.04 0.33 -0.75 4.35 4.18 2jtcA12 LEU 119 HB2 0.02 0.03 0.06 -0.04 1.64 1.71 2jtcA12 LEU 119 HB3 -0.00 0.04 0.24 -0.04 1.64 1.88 2jtcA12 LEU 119 HG 0.03 -0.10 -0.37 -0.04 1.64 1.16 2jtcA12 LEU 119 HD13 -0.19 0.00 -0.07 -0.04 0.93 0.63 2jtcA12 LEU 119 HD23 0.18 0.02 -0.07 -0.04 0.89 0.97 2jtcA12 MET 120 H 0.00 0.99 -0.17 -0.55 8.47 8.75 2jtcA12 MET 120 HA 0.06 -0.12 0.33 -0.75 4.52 4.04 2jtcA12 MET 120 HB2 0.02 0.36 0.14 -0.04 2.15 2.63 2jtcA12 MET 120 HB3 0.06 -0.13 -0.06 -0.04 2.03 1.87 2jtcA12 MET 120 HG2 0.01 -0.05 -0.05 -0.04 2.63 2.49 2jtcA12 MET 120 HG3 0.05 -0.04 -0.11 -0.04 2.56 2.42 2jtcA12 MET 120 HE3 -0.07 -0.05 -0.04 -0.04 2.10 1.90 2jtcA12 ALA 121 H 0.03 0.70 -0.15 -0.55 8.40 8.43 2jtcA12 ALA 121 HA 0.10 -0.03 0.33 -0.75 4.34 3.99 2jtcA12 ALA 121 HB3 -0.01 0.04 -0.02 -0.04 1.41 1.37 2jtcA12 ASP 122 H 0.10 1.08 -0.25 -0.55 8.40 8.78 2jtcA12 ASP 122 HA 0.11 -0.07 0.39 -0.75 4.63 4.30 2jtcA12 ASP 122 HB2 0.34 0.11 0.15 -0.04 2.71 3.27 2jtcA12 ASP 122 HB3 0.34 -0.11 -0.03 -0.04 2.70 2.86 2jtcA12 VAL 123 H 0.16 1.14 0.11 -0.55 8.24 9.10 2jtcA12 VAL 123 HA 0.26 -0.02 0.33 -0.75 4.13 3.94 2jtcA12 VAL 123 HB 0.05 -0.03 0.13 -0.04 2.12 2.23 2jtcA12 VAL 123 HG13 0.00 -0.05 -0.11 -0.04 0.97 0.77 2jtcA12 VAL 123 HG23 -0.11 -0.00 -0.08 -0.04 0.95 0.72 2jtcA12 GLY 124 H 0.10 0.83 0.08 -0.55 8.43 8.89 2jtcA12 GLY 124 HA2 -0.01 -0.15 0.30 -0.51 4.01 3.64 2jtcA12 GLY 124 HA3 0.19 0.16 0.31 -0.51 4.01 4.15 2jtcA12 ILE 125 H 0.20 0.56 -0.46 -0.55 8.25 8.00 2jtcA12 ILE 125 HA 0.32 -0.05 0.36 -0.75 4.18 4.05 2jtcA12 ILE 125 HB 0.17 0.28 0.23 -0.04 1.89 2.53 2jtcA12 ILE 125 HG12 0.47 -0.09 -0.07 -0.04 1.49 1.76 2jtcA12 ILE 125 HG13 0.24 0.09 0.03 -0.04 1.21 1.52 2jtcA12 ILE 125 HG23 0.35 -0.06 -0.29 -0.04 0.93 0.89 2jtcA12 ILE 125 HD13 0.07 -0.05 -0.31 -0.04 0.88 0.54 2jtcA12 SER 126 H 0.07 0.98 0.06 -0.55 8.46 9.02 2jtcA12 SER 126 HA -0.80 -0.08 0.34 -0.75 4.49 3.19 2jtcA12 SER 126 HB2 -0.32 -0.10 0.11 -0.04 3.95 3.61 2jtcA12 SER 126 HB3 0.08 0.30 0.14 -0.04 3.93 4.41 2jtcA12 VAL 127 H -0.12 0.67 -0.85 -0.55 8.24 7.39 2jtcA12 VAL 127 HA -0.21 0.07 0.74 -0.75 4.13 3.97 2jtcA12 VAL 127 HB -0.12 -0.31 0.08 -0.04 2.12 1.73 2jtcA12 VAL 127 HG13 -0.09 -0.04 -0.32 -0.04 0.97 0.48 2jtcA12 VAL 127 HG23 -0.10 0.05 -0.11 -0.04 0.95 0.75 2jtcA12 ASP 128 H -0.26 0.62 -0.38 -0.55 8.40 7.83 2jtcA12 ASP 128 HA -1.38 0.04 0.31 -0.75 4.63 2.85 2jtcA12 ASP 128 HB2 -0.19 -0.10 -0.10 -0.04 2.71 2.29 2jtcA12 ASP 128 HB3 -0.29 -0.03 0.13 -0.04 2.70 2.48 2jtcA12 MET 129 H -0.43 0.52 -0.16 -0.55 8.47 7.86 2jtcA12 MET 129 HA -0.33 -0.14 0.31 -0.75 4.52 3.62 2jtcA12 MET 129 HB2 -0.26 0.02 0.07 -0.04 2.15 1.93 2jtcA12 MET 129 HB3 -0.90 -0.07 -0.20 -0.04 2.03 0.82 2jtcA12 MET 129 HG2 -0.46 0.26 -0.20 -0.04 2.63 2.18 2jtcA12 MET 129 HG3 -0.89 0.10 -0.69 -0.04 2.56 1.04 2jtcA12 MET 129 HE3 -0.10 -0.10 0.06 -0.04 2.10 1.92 2jtcA12 ASP 130 H -0.24 0.70 0.26 -0.55 8.40 8.57 2jtcA12 ASP 130 HA -0.02 -0.01 0.58 -0.75 4.63 4.43 2jtcA12 ASP 130 HB2 -0.05 0.22 0.32 -0.04 2.71 3.16 2jtcA12 ASP 130 HB3 -0.02 -0.25 0.22 -0.04 2.70 2.62 2jtcA12 TYR 131 H 0.14 0.13 0.18 -0.55 8.29 8.19 2jtcA12 TYR 131 HA 0.06 0.14 0.81 -0.75 4.56 4.81 2jtcA12 TYR 131 HB2 -0.01 -0.07 0.13 -0.04 3.06 3.06 2jtcA12 TYR 131 HB3 0.17 0.09 -0.06 -0.04 2.98 3.13 2jtcA12 TYR 131 HD2 0.10 0.01 -0.08 -0.04 7.15 7.14 2jtcA12 TYR 131 HE2 0.15 -0.02 -0.08 -0.04 6.85 6.86 2jtcA12 GLY 132 H 0.05 0.28 0.06 -0.55 8.43 8.28 2jtcA12 GLY 132 HA2 -0.30 0.13 0.56 -0.51 4.01 3.89 2jtcA12 GLY 132 HA3 -0.69 -0.02 0.31 -0.51 4.01 3.10 2jtcA12 PRO 133 HA -0.21 0.18 0.33 -0.51 4.44 4.23 2jtcA12 PRO 133 HB2 -0.63 -0.01 0.02 -0.04 2.28 1.62 2jtcA12 PRO 133 HB3 -0.68 0.08 0.07 -0.04 2.02 1.45 2jtcA12 PRO 133 HG2 -0.93 -0.01 0.08 -0.04 2.03 1.12 2jtcA12 PRO 133 HG3 -2.52 0.07 0.05 -0.04 2.03 -0.41 2jtcA12 PRO 133 HD2 -1.64 0.11 0.21 -0.04 3.68 2.33 2jtcA12 PRO 133 HD3 -1.16 0.19 0.17 -0.04 3.65 2.82 2jtcA12 SER 134 H -0.36 0.15 -0.24 -0.55 8.46 7.47 2jtcA12 SER 134 HA -0.11 0.13 0.79 -0.75 4.49 4.54 2jtcA12 SER 134 HB2 -0.07 0.03 -0.10 -0.04 3.95 3.77 2jtcA12 SER 134 HB3 -0.08 -0.04 0.00 -0.04 3.93 3.77 2jtcA12 SER 135 H -0.08 0.05 0.04 -0.55 8.46 7.92 2jtcA12 SER 135 HA -0.08 0.45 1.09 -0.75 4.49 5.19 2jtcA12 SER 135 HB2 -0.05 -0.36 -0.39 -0.04 3.95 3.11 2jtcA12 SER 135 HB3 -0.21 0.21 -0.33 -0.04 3.93 3.56 2jtcA12 GLY 136 H -0.07 0.33 0.14 -0.55 8.43 8.29 2jtcA12 GLY 136 HA2 -0.06 -0.05 0.93 -0.51 4.01 4.32 2jtcA12 GLY 136 HA3 -0.03 0.16 0.34 -0.51 4.01 3.97 2jtcA12 SER 137 H -0.06 -0.01 0.12 -0.55 8.46 7.96 2jtcA12 SER 137 HA -0.14 0.41 0.95 -0.75 4.49 4.95 2jtcA12 SER 137 HB2 -0.15 0.12 -0.03 -0.04 3.95 3.84 2jtcA12 SER 137 HB3 -0.07 -0.20 0.03 -0.04 3.93 3.65 2jtcA12 ALA 138 H -0.08 0.33 0.15 -0.55 8.40 8.26 2jtcA12 ALA 138 HA -0.02 0.15 0.78 -0.75 4.34 4.49 2jtcA12 ALA 138 HB3 -0.04 0.02 0.07 -0.04 1.41 1.42 2jtcA12 GLY 139 H -0.03 0.19 0.12 -0.55 8.43 8.16 2jtcA12 GLY 139 HA2 0.19 0.10 0.18 -0.51 4.01 3.97 2jtcA12 GLY 139 HA3 0.13 0.19 0.82 -0.51 4.01 4.64 2jtcA12 SER 140 H 0.19 0.26 -0.01 -0.55 8.46 8.36 2jtcA12 SER 140 HA -0.46 0.07 0.29 -0.75 4.49 3.64 2jtcA12 SER 140 HB2 0.08 -0.02 0.01 -0.04 3.95 3.97 2jtcA12 SER 140 HB3 -0.01 0.08 -0.17 -0.04 3.93 3.79 2jtcA12 SER 141 H 0.00 0.12 -0.22 -0.55 8.46 7.82 2jtcA12 SER 141 HA -0.02 0.10 0.26 -0.75 4.49 4.08 2jtcA12 SER 141 HB2 -0.01 0.11 -0.07 -0.04 3.95 3.95 2jtcA12 SER 141 HB3 0.01 0.04 0.02 -0.04 3.93 3.96 2jtcA12 ARG 142 H -0.07 -0.02 -0.56 -0.55 8.46 7.26 2jtcA12 ARG 142 HA -0.08 0.17 0.58 -0.75 4.34 4.25 2jtcA12 ARG 142 HB2 -0.12 -0.03 0.13 -0.04 1.90 1.84 2jtcA12 ARG 142 HB3 -0.14 0.17 0.12 -0.04 1.80 1.90 2jtcA12 ARG 142 HG2 -0.05 -0.18 -0.04 -0.04 1.67 1.36 2jtcA12 ARG 142 HG3 -0.08 -0.08 0.06 -0.04 1.67 1.53 2jtcA12 ARG 142 HD2 -0.05 0.12 -0.11 -0.04 3.22 3.14 2jtcA12 ARG 142 HD3 -0.02 0.04 -0.12 -0.04 3.22 3.08 2jtcA12 VAL 143 H -0.23 0.63 0.10 -0.55 8.24 8.20 2jtcA12 VAL 143 HA -0.19 0.07 0.39 -0.75 4.13 3.64 2jtcA12 VAL 143 HB -0.93 -0.11 0.02 -0.04 2.12 1.06 2jtcA12 VAL 143 HG13 -0.58 -0.01 -0.17 -0.04 0.97 0.17 2jtcA12 VAL 143 HG23 -0.32 -0.03 -0.12 -0.04 0.95 0.43 2jtcA12 GLN 144 H -0.26 0.62 0.08 -0.55 8.47 8.36 2jtcA12 GLN 144 HA -0.13 0.04 0.20 -0.75 4.36 3.72 2jtcA12 GLN 144 HB2 -0.05 0.06 -0.22 -0.04 2.15 1.90 2jtcA12 GLN 144 HB3 -0.13 -0.12 -0.14 -0.04 2.02 1.59 2jtcA12 GLN 144 HG2 -0.04 -0.21 -0.34 -0.04 2.40 1.76 2jtcA12 GLN 144 HG3 -0.07 0.05 -0.07 -0.04 2.39 2.26 2jtcA12 GLN 144 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.91 2jtcA12 GLN 144 HE22 0.02 0.01 -0.07 -0.04 7.69 7.61 2jtcA12 ARG 145 H -0.08 0.21 -0.72 -0.55 8.46 7.31 2jtcA12 ARG 145 HA 0.00 0.07 0.50 -0.75 4.34 4.16 2jtcA12 ARG 145 HB2 -0.01 0.01 0.14 -0.04 1.90 2.00 2jtcA12 ARG 145 HB3 -0.04 0.07 0.25 -0.04 1.80 2.04 2jtcA12 ARG 145 HG2 0.02 -0.07 -0.17 -0.04 1.67 1.41 2jtcA12 ARG 145 HG3 0.03 -0.03 0.03 -0.04 1.67 1.67 2jtcA12 ARG 145 HD2 0.03 0.02 0.05 -0.04 3.22 3.28 2jtcA12 ARG 145 HD3 0.11 0.01 -0.03 -0.04 3.22 3.27 2jtcA12 ALA 146 H -0.09 0.96 0.10 -0.55 8.40 8.83 2jtcA12 ALA 146 HA -0.13 -0.04 0.45 -0.75 4.34 3.86 2jtcA12 ALA 146 HB3 -0.08 0.07 0.02 -0.04 1.41 1.39 2jtcA12 LEU 147 H 0.02 0.80 -0.28 -0.55 8.37 8.37 2jtcA12 LEU 147 HA 0.43 -0.02 0.30 -0.75 4.35 4.30 2jtcA12 LEU 147 HB2 -0.02 0.13 0.01 -0.04 1.64 1.71 2jtcA12 LEU 147 HB3 -0.04 -0.02 -0.14 -0.04 1.64 1.40 2jtcA12 LEU 147 HG -0.09 -0.01 -0.05 -0.04 1.64 1.45 2jtcA12 LEU 147 HD13 -0.23 -0.04 -0.29 -0.04 0.93 0.33 2jtcA12 LEU 147 HD23 -0.54 -0.01 -0.12 -0.04 0.89 0.18 2jtcA12 LYS 148 H 0.08 0.36 -0.28 -0.55 8.42 8.02 2jtcA12 LYS 148 HA 0.18 0.08 0.44 -0.75 4.32 4.27 2jtcA12 LYS 148 HB2 0.06 0.01 0.14 -0.04 1.87 2.03 2jtcA12 LYS 148 HB3 0.08 -0.03 -0.02 -0.04 1.79 1.78 2jtcA12 LYS 148 HG2 0.10 0.13 -0.19 -0.04 1.46 1.46 2jtcA12 LYS 148 HG3 0.07 -0.05 -0.02 -0.04 1.46 1.42 2jtcA12 LYS 148 HD2 0.05 -0.13 0.06 -0.04 1.69 1.63 2jtcA12 LYS 148 HD3 0.06 0.30 0.10 -0.04 1.68 2.09 2jtcA12 LYS 148 HE2 0.03 -0.05 -0.07 -0.04 2.99 2.86 2jtcA12 LYS 148 HE3 0.03 0.01 0.08 -0.04 2.99 3.07 2jtcA12 GLU 149 H 0.04 0.78 0.08 -0.55 8.60 8.96 2jtcA12 GLU 149 HA 0.04 0.03 0.45 -0.75 4.29 4.05 2jtcA12 GLU 149 HB2 0.01 0.07 0.05 -0.04 2.09 2.18 2jtcA12 GLU 149 HB3 0.05 -0.04 -0.02 -0.04 1.99 1.94 2jtcA12 GLU 149 HG2 0.04 -0.02 0.03 -0.04 2.34 2.35 2jtcA12 GLU 149 HG3 0.04 0.04 0.11 -0.04 2.34 2.49 2jtcA12 ASN 150 H -0.11 0.30 0.08 -0.55 8.53 8.26 2jtcA12 ASN 150 HA -0.18 0.14 0.79 -0.75 4.76 4.75 2jtcA12 ASN 150 HB2 -0.90 0.08 0.18 -0.04 2.88 2.21 2jtcA12 ASN 150 HB3 -0.87 -0.09 0.04 -0.04 2.79 1.83 2jtcA12 ASN 150 HD21 -0.04 0.46 -0.00 -0.04 7.03 7.41 2jtcA12 ASN 150 HD22 0.30 -0.05 -0.12 -0.04 7.74 7.83 2jtcA12 PHE 151 H -0.11 0.65 0.11 -0.55 8.34 8.43 2jtcA12 PHE 151 HA 0.20 0.05 0.79 -0.75 4.62 4.90 2jtcA12 PHE 151 HB2 0.51 0.03 0.13 -0.04 3.15 3.79 2jtcA12 PHE 151 HB3 0.56 -0.03 0.13 -0.04 3.06 3.68 2jtcA12 PHE 151 HD2 0.21 0.02 -0.23 -0.04 7.28 7.24 2jtcA12 PHE 151 HE2 0.20 -0.04 -0.16 -0.04 7.38 7.33 2jtcA12 PHE 151 HZ 0.10 -0.02 -0.33 -0.04 7.32 7.02 2jtcA12 GLY 152 H 0.16 0.04 -0.76 -0.55 8.43 7.33 2jtcA12 GLY 152 HA2 0.19 0.27 0.41 -0.51 4.01 4.37 2jtcA12 GLY 152 HA3 0.24 -0.11 0.28 -0.51 4.01 3.92 2jtcA12 TYR 153 H 0.53 0.51 -0.48 -0.55 8.29 8.30 2jtcA12 TYR 153 HA -0.06 0.03 0.24 -0.75 4.56 4.01 2jtcA12 TYR 153 HB2 0.10 -0.08 -0.24 -0.04 3.06 2.79 2jtcA12 TYR 153 HB3 -0.02 -0.07 -0.06 -0.04 2.98 2.79 2jtcA12 TYR 153 HD2 0.16 0.02 -0.32 -0.04 7.15 6.97 2jtcA12 TYR 153 HE2 0.20 0.04 -0.08 -0.04 6.85 6.97 2jtcA12 ASN 154 H -0.10 0.43 0.08 -0.55 8.53 8.39 2jtcA12 ASN 154 HA -0.06 -0.02 0.46 -0.75 4.76 4.38 2jtcA12 ASN 154 HB2 -0.12 -0.01 0.29 -0.04 2.88 3.00 2jtcA12 ASN 154 HB3 -0.03 -0.01 0.24 -0.04 2.79 2.94 2jtcA12 ASN 154 HD21 -0.04 0.08 -0.00 -0.04 7.03 7.02 2jtcA12 ASN 154 HD22 -0.03 -0.00 0.01 -0.04 7.74 7.68 2jtcA12 GLN 155 H 0.00 0.11 0.22 -0.55 8.47 8.26 2jtcA12 GLN 155 HA 0.05 0.12 0.38 -0.75 4.36 4.15 2jtcA12 GLN 155 HB2 0.02 0.03 0.16 -0.04 2.15 2.31 2jtcA12 GLN 155 HB3 0.00 -0.06 0.09 -0.04 2.02 2.01 2jtcA12 GLN 155 HG2 0.01 -0.05 0.01 -0.04 2.40 2.33 2jtcA12 GLN 155 HG3 0.01 0.02 -0.14 -0.04 2.39 2.23 2jtcA12 GLN 155 HE21 0.03 -0.01 0.05 -0.04 6.97 7.00 2jtcA12 GLN 155 HE22 0.04 -0.02 0.03 -0.04 7.69 7.70 2jtcA12 SER 156 H 0.00 -0.08 -0.67 -0.55 8.46 7.18 2jtcA12 SER 156 HA -0.03 -0.04 0.27 -0.75 4.49 3.94 2jtcA12 SER 156 HB2 -0.00 -0.04 0.08 -0.04 3.95 3.95 2jtcA12 SER 156 HB3 -0.02 -0.10 0.06 -0.04 3.93 3.83 2jtcA12 VAL 157 H 0.07 0.48 -0.66 -0.55 8.24 7.59 2jtcA12 VAL 157 HA 0.09 0.06 0.26 -0.75 4.13 3.79 2jtcA12 VAL 157 HB 0.07 0.04 0.00 -0.04 2.12 2.19 2jtcA12 VAL 157 HG13 -0.04 -0.00 -0.21 -0.04 0.97 0.68 2jtcA12 VAL 157 HG23 0.05 -0.03 -0.09 -0.04 0.95 0.83 2jtcA12 HIS 158 H -0.07 0.31 0.31 -0.55 8.41 8.41 2jtcA12 HIS 158 HA -0.01 0.10 0.73 -0.75 4.63 4.69 2jtcA12 HIS 158 HB2 0.01 -0.07 0.10 -0.04 3.26 3.25 2jtcA12 HIS 158 HB3 -0.00 0.14 -0.09 -0.04 3.20 3.20 2jtcA12 HIS 158 HD2 -0.02 -0.05 -0.10 -0.04 6.97 6.75 2jtcA12 HIS 158 HE1 -0.06 -0.09 -0.11 -0.04 7.75 7.45 2jtcA12 GLN 159 H 0.06 0.15 0.17 -0.55 8.47 8.31 2jtcA12 GLN 159 HA -0.11 0.30 1.09 -0.75 4.36 4.88 2jtcA12 GLN 159 HB2 -0.03 -0.07 -0.11 -0.04 2.15 1.90 2jtcA12 GLN 159 HB3 0.04 0.02 0.04 -0.04 2.02 2.08 2jtcA12 GLN 159 HG2 0.09 0.06 -0.39 -0.04 2.40 2.11 2jtcA12 GLN 159 HG3 0.04 -0.04 -0.02 -0.04 2.39 2.34 2jtcA12 GLN 159 HE21 0.04 0.11 -0.12 -0.04 6.97 6.96 2jtcA12 GLN 159 HE22 0.04 -0.04 -0.10 -0.04 7.69 7.56 2jtcA12 ILE 160 H -0.03 0.75 0.53 -0.55 8.25 8.96 2jtcA12 ILE 160 HA 0.19 0.23 0.89 -0.75 4.18 4.73 2jtcA12 ILE 160 HB -0.33 -0.02 -0.01 -0.04 1.89 1.50 2jtcA12 ILE 160 HG12 -0.38 0.19 -0.07 -0.04 1.49 1.19 2jtcA12 ILE 160 HG13 -0.12 -0.36 0.07 -0.04 1.21 0.75 2jtcA12 ILE 160 HG23 -0.26 0.04 -0.22 -0.04 0.93 0.46 2jtcA12 ILE 160 HD13 -1.45 0.02 -0.13 -0.04 0.88 -0.73 2jtcA12 ASN 161 H 0.62 0.26 0.09 -0.55 8.53 8.95 2jtcA12 ASN 161 HA 0.09 0.24 1.37 -0.75 4.76 5.71 2jtcA12 ASN 161 HB2 0.20 0.04 0.14 -0.04 2.88 3.22 2jtcA12 ASN 161 HB3 -0.05 -0.12 0.13 -0.04 2.79 2.72 2jtcA12 ASN 161 HD21 0.18 0.01 -0.22 -0.04 7.03 6.96 2jtcA12 ASN 161 HD22 0.20 -0.04 -0.11 -0.04 7.74 7.74 2jtcA12 ARG 162 H -0.80 0.17 -0.19 -0.55 8.46 7.09 2jtcA12 ARG 162 HA -2.75 0.04 0.24 -0.75 4.34 1.12 2jtcA12 ARG 162 HB2 -1.64 -0.00 -0.04 -0.04 1.90 0.17 2jtcA12 ARG 162 HB3 -0.62 -0.10 -0.02 -0.04 1.80 1.02 2jtcA12 ARG 162 HG2 -0.34 0.06 -0.14 -0.04 1.67 1.21 2jtcA12 ARG 162 HG3 -0.53 0.09 -0.48 -0.04 1.67 0.71 2jtcA12 ARG 162 HD2 -1.67 -0.06 -0.06 -0.04 3.22 1.39 2jtcA12 ARG 162 HD3 -1.17 -0.02 -0.10 -0.04 3.22 1.89 2jtcA12 GLY 163 H -0.41 0.09 -0.20 -0.55 8.43 7.36 2jtcA12 GLY 163 HA2 -0.25 0.11 0.36 -0.51 4.01 3.72 2jtcA12 GLY 163 HA3 -0.30 -0.00 0.28 -0.51 4.01 3.47 2jtcA12 ASP 164 H -0.15 0.33 -0.51 -0.55 8.40 7.52 2jtcA12 ASP 164 HA -0.13 0.16 0.81 -0.75 4.63 4.73 2jtcA12 ASP 164 HB2 0.05 -0.02 0.11 -0.04 2.71 2.80 2jtcA12 ASP 164 HB3 -0.13 -0.02 0.16 -0.04 2.70 2.68 2jtcA12 PHE 165 H 0.00 0.41 -0.15 -0.55 8.34 8.06 2jtcA12 PHE 165 HA 0.07 0.19 0.91 -0.75 4.62 5.03 2jtcA12 PHE 165 HB2 0.28 -0.01 -0.10 -0.04 3.15 3.28 2jtcA12 PHE 165 HB3 0.36 -0.09 -0.12 -0.04 3.06 3.17 2jtcA12 PHE 165 HD2 0.19 0.07 -0.15 -0.04 7.28 7.36 2jtcA12 PHE 165 HE2 0.15 -0.05 0.02 -0.04 7.38 7.45 2jtcA12 PHE 165 HZ 0.13 0.06 0.00 -0.04 7.32 7.46 2jtcA12 SER 166 H 0.34 0.10 0.09 -0.55 8.46 8.43 2jtcA12 SER 166 HA 0.08 0.28 0.82 -0.75 4.49 4.91 2jtcA12 SER 166 HB2 0.10 -0.10 0.05 -0.04 3.95 3.96 2jtcA12 SER 166 HB3 0.06 0.15 0.07 -0.04 3.93 4.17 2jtcA12 LYS 167 H 0.09 0.28 0.15 -0.55 8.42 8.39 2jtcA12 LYS 167 HA 0.24 0.09 0.31 -0.75 4.32 4.22 2jtcA12 LYS 167 HB2 0.08 0.11 0.17 -0.04 1.87 2.19 2jtcA12 LYS 167 HB3 0.10 -0.06 0.09 -0.04 1.79 1.89 2jtcA12 LYS 167 HG2 0.21 -0.07 -0.01 -0.04 1.46 1.56 2jtcA12 LYS 167 HG3 0.12 0.12 0.05 -0.04 1.46 1.70 2jtcA12 LYS 167 HD2 0.09 -0.04 -0.05 -0.04 1.69 1.65 2jtcA12 LYS 167 HD3 0.13 0.01 -0.06 -0.04 1.68 1.72 2jtcA12 LYS 167 HE2 0.04 0.03 0.02 -0.04 2.99 3.04 2jtcA12 LYS 167 HE3 0.04 0.00 -0.01 -0.04 2.99 2.98 2jtcA12 GLN 168 H 0.13 0.08 -0.30 -0.55 8.47 7.85 2jtcA12 GLN 168 HA 0.13 0.10 0.45 -0.75 4.36 4.29 2jtcA12 GLN 168 HB2 0.10 -0.06 0.11 -0.04 2.15 2.26 2jtcA12 GLN 168 HB3 0.08 0.08 0.05 -0.04 2.02 2.19 2jtcA12 GLN 168 HG2 0.08 -0.06 0.06 -0.04 2.40 2.44 2jtcA12 GLN 168 HG3 0.06 0.08 0.03 -0.04 2.39 2.52 2jtcA12 GLN 168 HE21 0.07 0.00 -0.00 -0.04 6.97 6.99 2jtcA12 GLN 168 HE22 0.07 0.06 -0.05 -0.04 7.69 7.74 2jtcA12 ASP 169 H 0.18 0.06 -0.02 -0.55 8.40 8.08 2jtcA12 ASP 169 HA 0.14 0.07 0.40 -0.75 4.63 4.48 2jtcA12 ASP 169 HB2 0.33 -0.13 0.16 -0.04 2.71 3.03 2jtcA12 ASP 169 HB3 0.38 0.05 0.09 -0.04 2.70 3.18 2jtcA12 TRP 170 H 0.37 0.69 -0.61 -0.55 7.97 7.87 2jtcA12 TRP 170 HA -0.10 0.03 0.40 -0.75 4.62 4.19 2jtcA12 TRP 170 HB2 0.13 -0.02 -0.35 -0.04 3.23 2.96 2jtcA12 TRP 170 HB3 0.10 0.11 -0.02 -0.04 3.23 3.38 2jtcA12 TRP 170 HD1 0.15 0.05 -0.18 -0.04 7.22 7.20 2jtcA12 TRP 170 HE1 0.60 -0.01 -0.15 -0.04 10.20 10.61 2jtcA12 TRP 170 HE3 -0.34 0.06 -0.21 -0.04 7.59 7.06 2jtcA12 TRP 170 HZ2 -0.77 0.00 -0.20 -0.04 7.44 6.44 2jtcA12 TRP 170 HZ3 -0.37 -0.10 -0.49 -0.04 7.13 6.13 2jtcA12 TRP 170 HH2 -0.28 0.04 -0.31 -0.04 7.19 6.59 2jtcA12 GLU 171 H 0.21 0.66 0.03 -0.55 8.60 8.96 2jtcA12 GLU 171 HA -0.20 0.00 0.48 -0.75 4.29 3.81 2jtcA12 GLU 171 HB2 0.13 0.11 0.18 -0.04 2.09 2.48 2jtcA12 GLU 171 HB3 0.16 -0.07 0.03 -0.04 1.99 2.07 2jtcA12 GLU 171 HG2 0.11 -0.07 -0.03 -0.04 2.34 2.32 2jtcA12 GLU 171 HG3 0.29 0.19 0.10 -0.04 2.34 2.88 2jtcA12 ALA 172 H 0.05 0.67 -0.09 -0.55 8.40 8.48 2jtcA12 ALA 172 HA 0.01 -0.01 0.32 -0.75 4.34 3.90 2jtcA12 ALA 172 HB3 0.03 0.05 0.04 -0.04 1.41 1.49 2jtcA12 GLN 173 H -0.15 0.31 -0.54 -0.55 8.47 7.55 2jtcA12 GLN 173 HA -0.11 0.05 0.33 -0.75 4.36 3.87 2jtcA12 GLN 173 HB2 -0.57 0.16 0.07 -0.04 2.15 1.77 2jtcA12 GLN 173 HB3 -0.40 -0.05 -0.08 -0.04 2.02 1.45 2jtcA12 GLN 173 HG2 -0.15 0.08 0.05 -0.04 2.40 2.34 2jtcA12 GLN 173 HG3 -0.48 -0.07 -0.00 -0.04 2.39 1.80 2jtcA12 GLN 173 HE21 0.04 0.03 -0.04 -0.04 6.97 6.96 2jtcA12 GLN 173 HE22 0.01 -0.03 -0.06 -0.04 7.69 7.57 2jtcA12 ILE 174 H -0.33 0.25 -0.30 -0.55 8.25 7.32 2jtcA12 ILE 174 HA -0.22 0.06 0.47 -0.75 4.18 3.74 2jtcA12 ILE 174 HB -0.33 -0.02 0.15 -0.04 1.89 1.65 2jtcA12 ILE 174 HG12 -0.38 -0.07 -0.08 -0.04 1.49 0.92 2jtcA12 ILE 174 HG13 -0.65 0.12 0.05 -0.04 1.21 0.69 2jtcA12 ILE 174 HG23 -0.24 -0.02 -0.08 -0.04 0.93 0.54 2jtcA12 ILE 174 HD13 -0.52 -0.02 -0.13 -0.04 0.88 0.17 2jtcA12 ASP 175 H -0.02 0.75 0.10 -0.55 8.40 8.68 2jtcA12 ASP 175 HA 0.09 -0.02 0.28 -0.75 4.63 4.23 2jtcA12 ASP 175 HB2 0.02 0.01 0.04 -0.04 2.71 2.73 2jtcA12 ASP 175 HB3 0.01 0.03 -0.02 -0.04 2.70 2.68 2jtcA12 LYS 176 H -0.03 0.47 -0.19 -0.55 8.42 8.12 2jtcA12 LYS 176 HA -0.02 -0.03 0.33 -0.75 4.32 3.84 2jtcA12 LYS 176 HB2 -0.02 0.00 0.11 -0.04 1.87 1.93 2jtcA12 LYS 176 HB3 -0.03 0.10 0.04 -0.04 1.79 1.85 2jtcA12 LYS 176 HG2 -0.02 -0.02 0.01 -0.04 1.46 1.39 2jtcA12 LYS 176 HG3 -0.01 -0.05 0.00 -0.04 1.46 1.36 2jtcA12 LYS 176 HD2 -0.01 -0.03 -0.06 -0.04 1.69 1.56 2jtcA12 LYS 176 HD3 -0.01 0.05 -0.16 -0.04 1.68 1.51 2jtcA12 LYS 176 HE2 -0.01 -0.01 -0.05 -0.04 2.99 2.88 2jtcA12 LYS 176 HE3 -0.01 -0.04 -0.04 -0.04 2.99 2.86 2jtcA12 GLU 177 H -0.06 0.27 -0.56 -0.55 8.60 7.70 2jtcA12 GLU 177 HA -0.04 -0.06 0.40 -0.75 4.29 3.84 2jtcA12 GLU 177 HB2 -0.10 0.11 0.33 -0.04 2.09 2.39 2jtcA12 GLU 177 HB3 -0.09 0.35 0.05 -0.04 1.99 2.26 2jtcA12 GLU 177 HG2 -0.08 0.11 0.08 -0.04 2.34 2.40 2jtcA12 GLU 177 HG3 -0.12 -0.16 0.10 -0.04 2.34 2.12 2jtcA12 LEU 178 H -0.04 0.58 -0.05 -0.55 8.37 8.31 2jtcA12 LEU 178 HA -0.07 -0.09 0.26 -0.75 4.35 3.69 2jtcA12 LEU 178 HB2 -0.02 0.07 -0.09 -0.04 1.64 1.55 2jtcA12 LEU 178 HB3 -0.04 -0.12 -0.16 -0.04 1.64 1.28 2jtcA12 LEU 178 HG -0.03 0.32 -0.08 -0.04 1.64 1.82 2jtcA12 LEU 178 HD13 0.15 -0.08 -0.27 -0.04 0.93 0.68 2jtcA12 LEU 178 HD23 -0.07 -0.03 -0.32 -0.04 0.89 0.43 2jtcA12 SER 179 H -0.03 0.69 -0.36 -0.55 8.46 8.21 2jtcA12 SER 179 HA -0.03 -0.03 0.30 -0.75 4.49 3.97 2jtcA12 SER 179 HB2 -0.02 -0.10 0.05 -0.04 3.95 3.83 2jtcA12 SER 179 HB3 -0.02 -0.02 0.07 -0.04 3.93 3.92 2jtcA12 GLN 180 H -0.02 0.43 -0.42 -0.55 8.47 7.91 2jtcA12 GLN 180 HA -0.01 0.10 0.68 -0.75 4.36 4.37 2jtcA12 GLN 180 HB2 -0.01 0.08 0.07 -0.04 2.15 2.24 2jtcA12 GLN 180 HB3 -0.00 -0.04 0.12 -0.04 2.02 2.06 2jtcA12 GLN 180 HG2 -0.01 -0.04 -0.05 -0.04 2.40 2.25 2jtcA12 GLN 180 HG3 -0.02 -0.02 -0.09 -0.04 2.39 2.22 2jtcA12 GLN 180 HE21 -0.02 0.25 -0.03 -0.04 6.97 7.14 2jtcA12 GLN 180 HE22 -0.01 -0.08 -0.06 -0.04 7.69 7.49 2jtcA12 ASN 181 H -0.02 0.62 -0.72 -0.55 8.53 7.86 2jtcA12 ASN 181 HA -0.05 -0.06 0.29 -0.75 4.76 4.19 2jtcA12 ASN 181 HB2 0.07 0.15 -0.10 -0.04 2.88 2.95 2jtcA12 ASN 181 HB3 0.10 -0.08 0.19 -0.04 2.79 2.97 2jtcA12 ASN 181 HD21 0.03 0.02 -0.09 -0.04 7.03 6.95 2jtcA12 ASN 181 HD22 0.01 -0.06 -0.02 -0.04 7.74 7.63 2jtcA12 GLN 182 H -0.06 0.30 -0.17 -0.55 8.47 7.98 2jtcA12 GLN 182 HA -0.08 0.22 0.95 -0.75 4.36 4.69 2jtcA12 GLN 182 HB2 -0.03 0.18 0.17 -0.04 2.15 2.43 2jtcA12 GLN 182 HB3 -0.01 -0.16 0.04 -0.04 2.02 1.85 2jtcA12 GLN 182 HG2 0.07 0.02 -0.06 -0.04 2.40 2.38 2jtcA12 GLN 182 HG3 0.02 0.38 -0.42 -0.04 2.39 2.33 2jtcA12 GLN 182 HE21 -0.02 -0.09 -0.03 -0.04 6.97 6.78 2jtcA12 GLN 182 HE22 -0.00 0.11 -0.02 -0.04 7.69 7.74 2jtcA12 PRO 183 HA -0.17 0.18 0.53 -0.51 4.44 4.48 2jtcA12 PRO 183 HB2 -0.22 -0.06 -0.00 -0.04 2.28 1.96 2jtcA12 PRO 183 HB3 -0.29 -0.12 0.08 -0.04 2.02 1.66 2jtcA12 PRO 183 HG2 -0.44 0.04 0.04 -0.04 2.03 1.63 2jtcA12 PRO 183 HG3 -0.95 -0.02 0.01 -0.04 2.03 1.04 2jtcA12 PRO 183 HD2 -0.30 0.18 0.22 -0.04 3.68 3.74 2jtcA12 PRO 183 HD3 -0.77 0.27 -0.00 -0.04 3.65 3.10 2jtcA12 VAL 184 H -0.12 0.36 0.39 -0.55 8.24 8.32 2jtcA12 VAL 184 HA -0.11 0.29 1.04 -0.75 4.13 4.60 2jtcA12 VAL 184 HB -0.09 -0.15 0.15 -0.04 2.12 1.99 2jtcA12 VAL 184 HG13 -0.12 -0.01 -0.30 -0.04 0.97 0.50 2jtcA12 VAL 184 HG23 -0.16 0.03 -0.06 -0.04 0.95 0.73 2jtcA12 TYR 185 H -0.02 0.69 0.31 -0.55 8.29 8.73 2jtcA12 TYR 185 HA -0.18 0.22 0.79 -0.75 4.56 4.63 2jtcA12 TYR 185 HB2 -0.15 0.08 0.04 -0.04 3.06 2.99 2jtcA12 TYR 185 HB3 -0.17 0.04 0.28 -0.04 2.98 3.09 2jtcA12 TYR 185 HD2 -0.15 -0.10 -0.07 -0.04 7.15 6.78 2jtcA12 TYR 185 HE2 -0.11 -0.04 -0.13 -0.04 6.85 6.54 2jtcA12 TYR 186 H -0.72 0.68 0.42 -0.55 8.29 8.12 2jtcA12 TYR 186 HA -0.42 0.20 1.07 -0.75 4.56 4.65 2jtcA12 TYR 186 HB2 -0.64 0.04 -0.19 -0.04 3.06 2.23 2jtcA12 TYR 186 HB3 -2.84 -0.09 -0.15 -0.04 2.98 -0.14 2jtcA12 TYR 186 HD2 -0.12 -0.00 -0.18 -0.04 7.15 6.81 2jtcA12 TYR 186 HE2 0.35 0.02 -0.15 -0.04 6.85 7.03 2jtcA12 GLN 187 H -0.49 0.29 0.24 -0.55 8.47 7.97 2jtcA12 GLN 187 HA -0.02 0.07 0.83 -0.75 4.36 4.49 2jtcA12 GLN 187 HB2 -0.02 0.06 -0.57 -0.04 2.15 1.57 2jtcA12 GLN 187 HB3 -0.44 0.03 -0.24 -0.04 2.02 1.33 2jtcA12 GLN 187 HG2 -0.02 -0.03 -0.18 -0.04 2.40 2.14 2jtcA12 GLN 187 HG3 -0.05 -0.03 0.25 -0.04 2.39 2.53 2jtcA12 GLN 187 HE21 0.11 -0.01 -0.01 -0.04 6.97 7.02 2jtcA12 GLN 187 HE22 0.10 0.22 0.05 -0.04 7.69 8.02 2jtcA12 GLY 188 H 0.36 0.28 0.26 -0.55 8.43 8.79 2jtcA12 GLY 188 HA2 0.21 0.08 0.98 -0.51 4.01 4.77 2jtcA12 GLY 188 HA3 0.27 -0.10 0.52 -0.51 4.01 4.19 2jtcA12 VAL 189 H 0.13 0.49 0.54 -0.55 8.24 8.85 2jtcA12 VAL 189 HA 0.14 0.09 0.72 -0.75 4.13 4.32 2jtcA12 VAL 189 HB 0.22 -0.12 0.15 -0.04 2.12 2.32 2jtcA12 VAL 189 HG13 0.11 0.04 -0.07 -0.04 0.97 1.00 2jtcA12 VAL 189 HG23 0.16 -0.01 -0.17 -0.04 0.95 0.89 2jtcA12 GLY 190 H 0.14 0.26 0.16 -0.55 8.43 8.45 2jtcA12 GLY 190 HA2 0.40 -0.05 0.40 -0.51 4.01 4.25 2jtcA12 GLY 190 HA3 0.26 -0.00 0.49 -0.51 4.01 4.25 2jtcA12 LYS 191 H 0.09 0.11 0.20 -0.55 8.42 8.26 2jtcA12 LYS 191 HA 0.02 0.22 0.68 -0.75 4.32 4.49 2jtcA12 LYS 191 HB2 -0.08 -0.07 0.09 -0.04 1.87 1.77 2jtcA12 LYS 191 HB3 -0.05 0.09 0.00 -0.04 1.79 1.79 2jtcA12 LYS 191 HG2 -0.11 0.06 0.01 -0.04 1.46 1.38 2jtcA12 LYS 191 HG3 -0.30 -0.10 -0.03 -0.04 1.46 0.99 2jtcA12 LYS 191 HD2 -0.16 0.04 -0.00 -0.04 1.69 1.53 2jtcA12 LYS 191 HD3 -0.36 0.02 0.00 -0.04 1.68 1.31 2jtcA12 LYS 191 HE2 -0.33 -0.19 0.07 -0.04 2.99 2.50 2jtcA12 LYS 191 HE3 -0.17 0.12 -0.01 -0.04 2.99 2.89 2jtcA12 VAL 192 H 0.06 -0.05 0.05 -0.55 8.24 7.74 2jtcA12 VAL 192 HA 0.03 0.21 0.55 -0.75 4.13 4.18 2jtcA12 VAL 192 HB 0.04 0.05 0.07 -0.04 2.12 2.25 2jtcA12 VAL 192 HG13 0.04 -0.04 0.03 -0.04 0.97 0.96 2jtcA12 VAL 192 HG23 0.08 -0.03 -0.10 -0.04 0.95 0.86 2jtcA12 GLY 193 H 0.07 -0.05 -0.39 -0.55 8.43 7.52 2jtcA12 GLY 193 HA2 0.03 0.09 0.23 -0.51 4.01 3.85 2jtcA12 GLY 193 HA3 0.03 0.30 0.83 -0.51 4.01 4.65 2jtcA12 GLY 194 H 0.04 0.47 0.12 -0.55 8.43 8.51 2jtcA12 GLY 194 HA2 0.11 0.00 0.51 -0.51 4.01 4.12 2jtcA12 GLY 194 HA3 0.08 0.14 0.29 -0.51 4.01 4.01 2jtcA12 HIS 195 H 0.21 0.62 0.21 -0.55 8.41 8.90 2jtcA12 HIS 195 HA 0.02 -0.04 0.50 -0.75 4.63 4.35 2jtcA12 HIS 195 HB2 0.11 0.05 0.21 -0.04 3.26 3.60 2jtcA12 HIS 195 HB3 0.18 -0.10 0.27 -0.04 3.20 3.50 2jtcA12 HIS 195 HD2 -0.08 0.00 0.05 -0.04 6.97 6.90 2jtcA12 HIS 195 HE1 0.24 -0.17 0.02 -0.04 7.75 7.79 2jtcA12 ALA 196 H -0.33 0.00 0.21 -0.55 8.40 7.73 2jtcA12 ALA 196 HA -0.24 0.27 1.30 -0.75 4.34 4.91 2jtcA12 ALA 196 HB3 -0.30 0.01 -0.17 -0.04 1.41 0.91 2jtcA12 PHE 197 H -0.64 0.85 0.39 -0.55 8.34 8.39 2jtcA12 PHE 197 HA -0.10 0.27 0.46 -0.75 4.62 4.50 2jtcA12 PHE 197 HB2 -0.12 0.10 -0.49 -0.04 3.15 2.59 2jtcA12 PHE 197 HB3 0.23 -0.19 -0.25 -0.04 3.06 2.81 2jtcA12 PHE 197 HD2 0.08 -0.02 -0.41 -0.04 7.28 6.88 2jtcA12 PHE 197 HE2 0.05 -0.01 -0.22 -0.04 7.38 7.15 2jtcA12 PHE 197 HZ -0.97 0.05 -0.16 -0.04 7.32 6.19 2jtcA12 VAL 198 H 0.16 0.25 0.15 -0.55 8.24 8.25 2jtcA12 VAL 198 HA -0.13 0.39 1.16 -0.75 4.13 4.80 2jtcA12 VAL 198 HB -0.07 -0.05 0.14 -0.04 2.12 2.09 2jtcA12 VAL 198 HG13 -0.13 0.00 -0.22 -0.04 0.97 0.59 2jtcA12 VAL 198 HG23 -0.08 -0.00 -0.07 -0.04 0.95 0.76 2jtcA12 ILE 199 H -0.06 0.60 0.35 -0.55 8.25 8.59 2jtcA12 ILE 199 HA -0.05 0.21 1.00 -0.75 4.18 4.59 2jtcA12 ILE 199 HB -0.07 -0.02 0.23 -0.04 1.89 1.99 2jtcA12 ILE 199 HG12 0.06 0.00 -0.14 -0.04 1.49 1.37 2jtcA12 ILE 199 HG13 0.18 -0.02 -0.11 -0.04 1.21 1.21 2jtcA12 ILE 199 HG23 -0.06 0.01 -0.06 -0.04 0.93 0.78 2jtcA12 ILE 199 HD13 -0.15 0.01 -0.10 -0.04 0.88 0.60 2jtcA12 ASP 200 H -0.03 0.82 0.37 -0.55 8.40 9.02 2jtcA12 ASP 200 HA -0.14 0.28 0.96 -0.75 4.63 4.97 2jtcA12 ASP 200 HB2 -0.16 -0.16 0.39 -0.04 2.71 2.74 2jtcA12 ASP 200 HB3 -0.16 0.13 -0.07 -0.04 2.70 2.56 2jtcA12 GLY 201 H 0.01 0.15 0.07 -0.55 8.43 8.12 2jtcA12 GLY 201 HA2 -0.05 0.25 0.33 -0.51 4.01 4.03 2jtcA12 GLY 201 HA3 -0.00 -0.02 0.21 -0.51 4.01 3.68 2jtcA12 ALA 202 H -0.09 0.90 0.48 -0.55 8.40 9.15 2jtcA12 ALA 202 HA -0.53 0.28 0.96 -0.75 4.34 4.30 2jtcA12 ALA 202 HB3 -0.26 0.00 -0.01 -0.04 1.41 1.10 2jtcA12 ASP 203 H -0.28 0.49 0.27 -0.55 8.40 8.34 2jtcA12 ASP 203 HA -0.04 0.23 0.92 -0.75 4.63 4.98 2jtcA12 ASP 203 HB2 0.09 0.03 -0.05 -0.04 2.71 2.74 2jtcA12 ASP 203 HB3 0.13 -0.08 0.10 -0.04 2.70 2.81 2jtcA12 GLY 204 H -0.17 0.15 -0.25 -0.55 8.43 7.62 2jtcA12 GLY 204 HA2 -0.08 0.26 0.14 -0.51 4.01 3.82 2jtcA12 GLY 204 HA3 -0.04 0.15 0.43 -0.51 4.01 4.04 2jtcA12 ARG 205 H 0.01 0.63 -0.55 -0.55 8.46 8.01 2jtcA12 ARG 205 HA -0.03 0.16 0.48 -0.75 4.34 4.19 2jtcA12 ARG 205 HB2 0.15 -0.02 0.09 -0.04 1.90 2.08 2jtcA12 ARG 205 HB3 -0.01 0.00 0.14 -0.04 1.80 1.90 2jtcA12 ARG 205 HG2 0.01 0.02 0.01 -0.04 1.67 1.67 2jtcA12 ARG 205 HG3 0.03 0.06 0.04 -0.04 1.67 1.75 2jtcA12 ARG 205 HD2 0.09 -0.02 0.03 -0.04 3.22 3.27 2jtcA12 ARG 205 HD3 0.04 -0.00 0.01 -0.04 3.22 3.24 2jtcA12 ASN 206 H -0.10 0.61 -0.65 -0.55 8.53 7.85 2jtcA12 ASN 206 HA -0.09 0.00 0.18 -0.75 4.76 4.10 2jtcA12 ASN 206 HB2 -0.06 0.18 -0.11 -0.04 2.88 2.85 2jtcA12 ASN 206 HB3 0.18 -0.07 0.13 -0.04 2.79 2.99 2jtcA12 ASN 206 HD21 -0.02 0.02 -0.15 -0.04 7.03 6.84 2jtcA12 ASN 206 HD22 0.01 0.02 -0.06 -0.04 7.74 7.66 2jtcA12 PHE 207 H -0.17 -0.08 -0.58 -0.55 8.34 6.95 2jtcA12 PHE 207 HA 0.20 0.22 0.92 -0.75 4.62 5.20 2jtcA12 PHE 207 HB2 -0.03 -0.06 -0.11 -0.04 3.15 2.91 2jtcA12 PHE 207 HB3 0.02 0.00 -0.13 -0.04 3.06 2.91 2jtcA12 PHE 207 HD2 0.22 -0.09 0.08 -0.04 7.28 7.46 2jtcA12 PHE 207 HE2 0.10 0.02 0.01 -0.04 7.38 7.47 2jtcA12 PHE 207 HZ -0.08 -0.02 0.00 -0.04 7.32 7.18 2jtcA12 TYR 208 H 0.45 0.06 0.19 -0.55 8.29 8.44 2jtcA12 TYR 208 HA -0.09 0.28 0.76 -0.75 4.56 4.76 2jtcA12 TYR 208 HB2 -0.35 -0.12 -0.05 -0.04 3.06 2.49 2jtcA12 TYR 208 HB3 -0.22 0.11 0.09 -0.04 2.98 2.91 2jtcA12 TYR 208 HD2 -1.05 0.05 -0.13 -0.04 7.15 5.98 2jtcA12 TYR 208 HE2 -0.41 0.06 -0.18 -0.04 6.85 6.27 2jtcA12 HIS 209 H 0.08 0.22 -0.02 -0.55 8.41 8.14 2jtcA12 HIS 209 HA -0.11 0.32 0.69 -0.75 4.63 4.78 2jtcA12 HIS 209 HB2 -0.08 0.04 -0.12 -0.04 3.26 3.06 2jtcA12 HIS 209 HB3 -0.10 -0.09 -0.12 -0.04 3.20 2.85 2jtcA12 HIS 209 HD2 -0.08 0.01 -0.07 -0.04 6.97 6.79 2jtcA12 HIS 209 HE1 -0.14 0.05 -0.14 -0.04 7.75 7.47 2jtcA12 VAL 210 H -0.61 0.67 0.33 -0.55 8.24 8.08 2jtcA12 VAL 210 HA -0.33 0.30 1.12 -0.75 4.13 4.47 2jtcA12 VAL 210 HB -1.27 0.13 -0.04 -0.04 2.12 0.91 2jtcA12 VAL 210 HG13 -2.54 -0.05 -0.28 -0.04 0.97 -1.94 2jtcA12 VAL 210 HG23 -0.41 -0.00 -0.22 -0.04 0.95 0.28 2jtcA12 ASN 211 H -0.23 0.76 0.31 -0.55 8.53 8.82 2jtcA12 ASN 211 HA -0.23 0.15 0.85 -0.75 4.76 4.77 2jtcA12 ASN 211 HB2 -0.11 -0.00 0.09 -0.04 2.88 2.82 2jtcA12 ASN 211 HB3 -0.07 -0.13 0.33 -0.04 2.79 2.87 2jtcA12 ASN 211 HD21 -0.16 0.01 0.04 -0.04 7.03 6.88 2jtcA12 ASN 211 HD22 -0.10 0.01 0.04 -0.04 7.74 7.66 2jtcA12 TRP 212 H -0.53 0.22 -0.13 -0.55 7.97 6.98 2jtcA12 TRP 212 HA 0.05 -0.00 0.24 -0.75 4.62 4.15 2jtcA12 TRP 212 HB2 0.11 0.02 -0.03 -0.04 3.23 3.30 2jtcA12 TRP 212 HB3 0.30 -0.14 0.09 -0.04 3.23 3.44 2jtcA12 TRP 212 HD1 -0.12 -0.13 -0.48 -0.04 7.22 6.45 2jtcA12 TRP 212 HE1 -0.30 0.76 -0.21 -0.04 10.20 10.42 2jtcA12 TRP 212 HE3 -0.30 -0.07 -0.17 -0.04 7.59 7.01 2jtcA12 TRP 212 HZ2 -0.17 0.18 0.06 -0.04 7.44 7.47 2jtcA12 TRP 212 HZ3 -1.02 -0.10 -0.25 -0.04 7.13 5.71 2jtcA12 TRP 212 HH2 -0.38 -0.12 0.09 -0.04 7.19 6.74 2jtcA12 GLY 213 H 0.51 0.01 0.13 -0.55 8.43 8.54 2jtcA12 GLY 213 HA2 -0.05 0.23 0.61 -0.51 4.01 4.29 2jtcA12 GLY 213 HA3 -0.37 -0.08 0.48 -0.51 4.01 3.53 2jtcA12 TRP 214 H 0.46 -0.10 -0.73 -0.55 7.97 7.06 2jtcA12 TRP 214 HA 0.10 0.19 0.79 -0.75 4.62 4.95 2jtcA12 TRP 214 HB2 0.12 -0.09 -0.04 -0.04 3.23 3.18 2jtcA12 TRP 214 HB3 0.07 -0.11 0.12 -0.04 3.23 3.27 2jtcA12 TRP 214 HD1 0.17 -0.12 0.00 -0.04 7.22 7.22 2jtcA12 TRP 214 HE1 -0.19 -0.04 0.02 -0.04 10.20 9.95 2jtcA12 TRP 214 HE3 0.05 -0.02 0.05 -0.04 7.59 7.62 2jtcA12 TRP 214 HZ2 -0.09 -0.07 0.07 -0.04 7.44 7.31 2jtcA12 TRP 214 HZ3 0.03 0.04 -0.01 -0.04 7.13 7.15 2jtcA12 TRP 214 HH2 0.00 -0.08 0.01 -0.04 7.19 7.08 2jtcA12 GLY 215 H 0.43 0.05 0.06 -0.55 8.43 8.42 2jtcA12 GLY 215 HA2 0.16 0.22 0.54 -0.51 4.01 4.42 2jtcA12 GLY 215 HA3 0.18 -0.01 0.38 -0.51 4.01 4.05 2jtcA12 GLY 216 H 0.14 0.11 0.00 -0.55 8.43 8.14 2jtcA12 GLY 216 HA2 0.12 0.22 0.82 -0.51 4.01 4.66 2jtcA12 GLY 216 HA3 0.10 0.09 0.35 -0.51 4.01 4.04 2jtcA12 VAL 217 H 0.16 0.08 -0.23 -0.55 8.24 7.69 2jtcA12 VAL 217 HA -0.02 0.29 0.81 -0.75 4.13 4.47 2jtcA12 VAL 217 HB -0.14 0.05 0.03 -0.04 2.12 2.03 2jtcA12 VAL 217 HG13 0.02 -0.01 0.04 -0.04 0.97 0.98 2jtcA12 VAL 217 HG23 -0.24 0.02 -0.07 -0.04 0.95 0.62 2jtcA12 SER 218 H -0.09 -0.01 0.05 -0.55 8.46 7.87 2jtcA12 SER 218 HA -0.03 0.26 0.58 -0.75 4.49 4.55 2jtcA12 SER 218 HB2 -0.50 -0.14 0.07 -0.04 3.95 3.34 2jtcA12 SER 218 HB3 0.03 0.14 0.13 -0.04 3.93 4.18 2jtcA12 ASP 219 H 0.15 -0.04 -0.85 -0.55 8.40 7.12 2jtcA12 ASP 219 HA -0.19 -0.01 0.41 -0.75 4.63 4.08 2jtcA12 ASP 219 HB2 0.03 -0.02 0.01 -0.04 2.71 2.69 2jtcA12 ASP 219 HB3 -0.11 0.07 -0.02 -0.04 2.70 2.60 2jtcA12 GLY 220 H -0.66 0.22 0.29 -0.55 8.43 7.73 2jtcA12 GLY 220 HA2 -0.72 -0.07 0.34 -0.51 4.01 3.05 2jtcA12 GLY 220 HA3 -0.50 0.15 0.85 -0.51 4.01 4.00 2jtcA12 PHE 221 H -0.84 0.12 0.09 -0.55 8.34 7.16 2jtcA12 PHE 221 HA 0.10 0.09 0.51 -0.75 4.62 4.56 2jtcA12 PHE 221 HB2 0.40 0.10 0.05 -0.04 3.15 3.65 2jtcA12 PHE 221 HB3 -0.57 -0.03 0.11 -0.04 3.06 2.53 2jtcA12 PHE 221 HD2 0.02 0.02 -0.07 -0.04 7.28 7.20 2jtcA12 PHE 221 HE2 0.02 -0.02 -0.01 -0.04 7.38 7.32 2jtcA12 PHE 221 HZ 0.02 -0.02 -0.02 -0.04 7.32 7.26 2jtcA12 PHE 222 H 0.81 -0.08 0.33 -0.55 8.34 8.84 2jtcA12 PHE 222 HA 0.10 0.11 0.60 -0.75 4.62 4.68 2jtcA12 PHE 222 HB2 -0.19 -0.04 -0.00 -0.04 3.15 2.88 2jtcA12 PHE 222 HB3 0.00 0.01 0.01 -0.04 3.06 3.05 2jtcA12 PHE 222 HD2 0.11 -0.07 0.01 -0.04 7.28 7.29 2jtcA12 PHE 222 HE2 0.03 0.18 -0.01 -0.04 7.38 7.53 2jtcA12 PHE 222 HZ 0.15 0.01 -0.07 -0.04 7.32 7.37 2jtcA12 ARG 223 H 0.17 0.17 0.11 -0.55 8.46 8.35 2jtcA12 ARG 223 HA -0.31 0.16 0.89 -0.75 4.34 4.33 2jtcA12 ARG 223 HB2 -0.02 0.11 0.14 -0.04 1.90 2.09 2jtcA12 ARG 223 HB3 -0.07 -0.10 0.02 -0.04 1.80 1.61 2jtcA12 ARG 223 HG2 0.20 0.15 -0.27 -0.04 1.67 1.70 2jtcA12 ARG 223 HG3 0.30 0.04 -0.23 -0.04 1.67 1.75 2jtcA12 ARG 223 HD2 0.00 -0.03 -0.04 -0.04 3.22 3.11 2jtcA12 ARG 223 HD3 0.14 0.01 -0.07 -0.04 3.22 3.26 2jtcA12 LEU 224 H -0.44 0.21 0.03 -0.55 8.37 7.62 2jtcA12 LEU 224 HA -0.11 0.24 0.72 -0.75 4.35 4.44 2jtcA12 LEU 224 HB2 -0.32 0.00 -0.03 -0.04 1.64 1.25 2jtcA12 LEU 224 HB3 0.01 0.02 0.12 -0.04 1.64 1.75 2jtcA12 LEU 224 HG 0.49 -0.02 -0.11 -0.04 1.64 1.96 2jtcA12 LEU 224 HD13 0.25 0.01 -0.06 -0.04 0.93 1.08 2jtcA12 LEU 224 HD23 -0.18 -0.03 -0.41 -0.04 0.89 0.23 2jtcA12 ASP 225 H -0.12 0.04 -0.20 -0.55 8.40 7.58 2jtcA12 ASP 225 HA -0.06 0.13 0.60 -0.75 4.63 4.55 2jtcA12 ASP 225 HB2 -0.07 -0.06 0.12 -0.04 2.71 2.66 2jtcA12 ASP 225 HB3 -0.06 0.04 -0.01 -0.04 2.70 2.63 2jtcA12 ALA 226 H -0.07 0.04 -0.10 -0.55 8.40 7.72 2jtcA12 ALA 226 HA -0.07 0.26 0.85 -0.75 4.34 4.62 2jtcA12 ALA 226 HB3 -0.07 0.01 0.07 -0.04 1.41 1.37 2jtcA12 LEU 227 H -0.06 0.08 0.05 -0.55 8.37 7.89 2jtcA12 LEU 227 HA 0.01 0.16 0.61 -0.75 4.35 4.38 2jtcA12 LEU 227 HB2 0.01 -0.09 0.04 -0.04 1.64 1.56 2jtcA12 LEU 227 HB3 -0.04 0.01 -0.19 -0.04 1.64 1.38 2jtcA12 LEU 227 HG -0.09 0.02 -0.23 -0.04 1.64 1.30 2jtcA12 LEU 227 HD13 -0.07 -0.03 -0.03 -0.04 0.93 0.76 2jtcA12 LEU 227 HD23 -0.06 0.00 -0.03 -0.04 0.89 0.76 2jtcA12 ASN 228 H 0.13 0.05 0.14 -0.55 8.53 8.30 2jtcA12 ASN 228 HA 0.06 0.31 0.76 -0.75 4.76 5.14 2jtcA12 ASN 228 HB2 0.67 -0.07 0.02 -0.04 2.88 3.46 2jtcA12 ASN 228 HB3 0.60 -0.01 -0.01 -0.04 2.79 3.32 2jtcA12 ASN 228 HD21 0.39 0.01 -0.13 -0.04 7.03 7.27 2jtcA12 ASN 228 HD22 0.19 0.24 -0.26 -0.04 7.74 7.87 2jtcA12 PRO 229 HA -0.88 0.02 0.47 -0.51 4.44 3.54 2jtcA12 PRO 229 HB2 -0.06 0.04 -0.05 -0.04 2.28 2.17 2jtcA12 PRO 229 HB3 0.30 -0.02 0.08 -0.04 2.02 2.34 2jtcA12 PRO 229 HG2 -0.05 0.03 0.07 -0.04 2.03 2.04 2jtcA12 PRO 229 HG3 0.14 0.07 0.12 -0.04 2.03 2.32 2jtcA12 PRO 229 HD2 0.04 0.01 0.19 -0.04 3.68 3.87 2jtcA12 PRO 229 HD3 0.30 0.10 0.25 -0.04 3.65 4.26 2jtcA12 SER 230 H -0.75 -0.00 0.18 -0.55 8.46 7.33 2jtcA12 SER 230 HA -0.28 0.26 0.80 -0.75 4.49 4.51 2jtcA12 SER 230 HB2 -0.50 0.02 0.01 -0.04 3.95 3.44 2jtcA12 SER 230 HB3 -0.28 -0.00 -0.02 -0.04 3.93 3.58 2jtcA12 ALA 231 H -0.52 -0.12 0.05 -0.55 8.40 7.27 2jtcA12 ALA 231 HA -0.53 0.21 0.61 -0.75 4.34 3.87 2jtcA12 ALA 231 HB3 -1.65 -0.02 0.15 -0.04 1.41 -0.15 2jtcA12 LEU 232 H -0.33 0.44 0.21 -0.55 8.37 8.15 2jtcA12 LEU 232 HA -0.22 0.07 0.81 -0.75 4.35 4.25 2jtcA12 LEU 232 HB2 -0.12 0.15 -0.11 -0.04 1.64 1.52 2jtcA12 LEU 232 HB3 -0.07 -0.14 0.05 -0.04 1.64 1.44 2jtcA12 LEU 232 HG -0.22 -0.06 -0.99 -0.04 1.64 0.32 2jtcA12 LEU 232 HD13 -0.08 0.04 -0.23 -0.04 0.93 0.61 2jtcA12 LEU 232 HD23 -0.04 -0.06 -0.21 -0.04 0.89 0.54 2jtcA12 GLY 233 H -0.06 0.12 0.12 -0.55 8.43 8.07 2jtcA12 GLY 233 HA2 -0.04 0.07 0.31 -0.51 4.01 3.84 2jtcA12 GLY 233 HA3 -0.08 0.21 0.72 -0.51 4.01 4.36 2jtcA12 THR 234 H -0.08 -0.11 -0.28 -0.55 8.28 7.25 2jtcA12 THR 234 HA -0.01 0.24 0.73 -0.75 4.39 4.60 2jtcA12 THR 234 HB 0.05 -0.15 0.07 -0.04 4.32 4.25 2jtcA12 THR 234 HG23 0.07 0.01 -0.07 -0.04 1.22 1.20 2jtcA12 GLY 235 H 0.10 -0.07 0.08 -0.55 8.43 7.99 2jtcA12 GLY 235 HA2 0.08 0.25 0.65 -0.51 4.01 4.49 2jtcA12 GLY 235 HA3 0.12 -0.03 0.26 -0.51 4.01 3.85 2jtcA12 GLY 236 H 0.06 0.21 0.04 -0.55 8.43 8.19 2jtcA12 GLY 236 HA2 0.03 0.14 0.84 -0.51 4.01 4.52 2jtcA12 GLY 236 HA3 0.04 0.11 0.29 -0.51 4.01 3.94 2jtcA12 GLY 237 H 0.03 0.08 -0.21 -0.55 8.43 7.79 2jtcA12 GLY 237 HA2 0.02 0.25 0.57 -0.51 4.01 4.34 2jtcA12 GLY 237 HA3 0.04 -0.06 0.28 -0.51 4.01 3.76 2jtcA12 ALA 238 H 0.04 0.07 0.10 -0.55 8.40 8.06 2jtcA12 ALA 238 HA -0.03 0.17 0.53 -0.75 4.34 4.25 2jtcA12 ALA 238 HB3 0.08 -0.07 0.15 -0.04 1.41 1.53 2jtcA12 GLY 239 H 0.05 -0.04 0.03 -0.55 8.43 7.92 2jtcA12 GLY 239 HA2 0.02 -0.06 0.28 -0.51 4.01 3.74 2jtcA12 GLY 239 HA3 0.03 0.24 0.45 -0.51 4.01 4.22 2jtcA12 GLY 240 H 0.04 -0.10 -0.03 -0.55 8.43 7.80 2jtcA12 GLY 240 HA2 0.01 -0.03 0.28 -0.51 4.01 3.77 2jtcA12 GLY 240 HA3 0.00 0.14 0.41 -0.51 4.01 4.06 2jtcA12 PHE 241 H 0.16 0.02 0.02 -0.55 8.34 8.00 2jtcA12 PHE 241 HA 0.00 0.27 0.90 -0.75 4.62 5.04 2jtcA12 PHE 241 HB2 0.02 0.11 -0.15 -0.04 3.15 3.08 2jtcA12 PHE 241 HB3 0.03 -0.22 0.17 -0.04 3.06 3.00 2jtcA12 PHE 241 HD2 0.02 -0.03 -0.02 -0.04 7.28 7.21 2jtcA12 PHE 241 HE2 0.02 0.03 -0.03 -0.04 7.38 7.36 2jtcA12 PHE 241 HZ 0.02 0.04 -0.03 -0.04 7.32 7.30 2jtcA12 ASN 242 H -0.60 0.23 0.00 -0.55 8.53 7.62 2jtcA12 ASN 242 HA -0.05 0.34 0.95 -0.75 4.76 5.26 2jtcA12 ASN 242 HB2 -0.08 -0.08 -0.17 -0.04 2.88 2.50 2jtcA12 ASN 242 HB3 -0.20 0.01 0.02 -0.04 2.79 2.58 2jtcA12 ASN 242 HD21 -0.13 -0.02 -0.09 -0.04 7.03 6.74 2jtcA12 ASN 242 HD22 -0.12 -0.01 -0.08 -0.04 7.74 7.49 2jtcA12 GLY 243 H 0.01 0.26 -0.19 -0.55 8.43 7.97 2jtcA12 GLY 243 HA2 -0.11 0.15 0.57 -0.51 4.01 4.11 2jtcA12 GLY 243 HA3 0.18 -0.01 0.23 -0.51 4.01 3.90 2jtcA12 TYR 244 H 0.16 0.13 -0.10 -0.55 8.29 7.93 2jtcA12 TYR 244 HA -0.02 0.24 0.81 -0.75 4.56 4.83 2jtcA12 TYR 244 HB2 0.04 -0.02 -0.10 -0.04 3.06 2.94 2jtcA12 TYR 244 HB3 0.03 -0.05 -0.07 -0.04 2.98 2.85 2jtcA12 TYR 244 HD2 0.02 -0.01 -0.13 -0.04 7.15 6.99 2jtcA12 TYR 244 HE2 0.02 0.01 -0.01 -0.04 6.85 6.82 2jtcA12 GLN 245 H -0.18 0.25 0.20 -0.55 8.47 8.20 2jtcA12 GLN 245 HA 0.05 0.16 0.95 -0.75 4.36 4.76 2jtcA12 GLN 245 HB2 -0.05 0.13 -0.21 -0.04 2.15 1.99 2jtcA12 GLN 245 HB3 -0.23 -0.21 0.05 -0.04 2.02 1.59 2jtcA12 GLN 245 HG2 -0.04 -0.10 -0.05 -0.04 2.40 2.17 2jtcA12 GLN 245 HG3 0.14 0.18 0.21 -0.04 2.39 2.88 2jtcA12 GLN 245 HE21 0.08 -0.02 0.07 -0.04 6.97 7.06 2jtcA12 GLN 245 HE22 0.09 0.17 0.03 -0.04 7.69 7.94 2jtcA12 SER 246 H -0.07 0.58 0.43 -0.55 8.46 8.85 2jtcA12 SER 246 HA 0.20 -0.10 0.88 -0.75 4.49 4.72 2jtcA12 SER 246 HB2 0.10 -0.05 0.08 -0.04 3.95 4.03 2jtcA12 SER 246 HB3 0.13 0.03 0.20 -0.04 3.93 4.25 2jtcA12 ALA 247 H 0.11 0.60 0.48 -0.55 8.40 9.04 2jtcA12 ALA 247 HA -0.12 0.22 1.02 -0.75 4.34 4.71 2jtcA12 ALA 247 HB3 -0.45 -0.04 -0.04 -0.04 1.41 0.84 2jtcA12 VAL 248 H 0.11 0.75 0.37 -0.55 8.24 8.92 2jtcA12 VAL 248 HA -0.20 0.44 1.19 -0.75 4.13 4.80 2jtcA12 VAL 248 HB -0.10 -0.06 0.15 -0.04 2.12 2.07 2jtcA12 VAL 248 HG13 -0.17 0.07 -0.16 -0.04 0.97 0.66 2jtcA12 VAL 248 HG23 -0.36 -0.07 -0.19 -0.04 0.95 0.29 2jtcA12 VAL 249 H -0.55 0.50 0.26 -0.55 8.24 7.89 2jtcA12 VAL 249 HA -0.18 0.16 1.05 -0.75 4.13 4.40 2jtcA12 VAL 249 HB -0.18 0.12 0.03 -0.04 2.12 2.05 2jtcA12 VAL 249 HG13 -0.34 -0.06 -0.37 -0.04 0.97 0.16 2jtcA12 VAL 249 HG23 -0.64 0.01 0.00 -0.04 0.95 0.28 2jtcA12 GLY 250 H -0.06 0.22 0.14 -0.55 8.43 8.18 2jtcA12 GLY 250 HA2 0.01 0.06 0.25 -0.51 4.01 3.81 2jtcA12 GLY 250 HA3 0.10 0.20 0.56 -0.51 4.01 4.36 2jtcA12 ILE 251 H -0.01 0.15 -0.01 -0.55 8.25 7.83 2jtcA12 ILE 251 HA 0.03 0.16 0.71 -0.75 4.18 4.32 2jtcA12 ILE 251 HB 0.02 0.04 0.12 -0.04 1.89 2.03 2jtcA12 ILE 251 HG12 -0.16 -0.02 -0.20 -0.04 1.49 1.07 2jtcA12 ILE 251 HG13 -0.08 -0.05 -0.60 -0.04 1.21 0.44 2jtcA12 ILE 251 HG23 -0.37 0.00 -0.17 -0.04 0.93 0.36 2jtcA12 ILE 251 HD13 -0.07 0.06 -0.05 -0.04 0.88 0.77 2jtcA12 LYS 252 H 0.06 0.30 0.08 -0.55 8.42 8.31 2jtcA12 LYS 252 HA -0.41 0.18 0.51 -0.75 4.32 3.84 2jtcA12 LYS 252 HB2 -0.43 0.10 0.06 -0.04 1.87 1.56 2jtcA12 LYS 252 HB3 -0.45 0.11 -0.28 -0.04 1.79 1.13 2jtcA12 LYS 252 HG2 -0.11 -0.03 -0.23 -0.04 1.46 1.04 2jtcA12 LYS 252 HG3 -0.14 -0.13 -0.11 -0.04 1.46 1.04 2jtcA12 LYS 252 HD2 -0.17 0.10 -0.18 -0.04 1.69 1.40 2jtcA12 LYS 252 HD3 -0.11 0.07 -0.08 -0.04 1.68 1.51 2jtcA12 LYS 252 HE2 -0.07 -0.07 -0.08 -0.04 2.99 2.73 2jtcA12 LYS 252 HE3 -0.09 -0.01 -0.07 -0.04 2.99 2.78 2jtcA12 PRO 253 HA -0.75 0.13 0.38 -0.51 4.44 3.69 2jtcA12 PRO 253 HB2 -0.57 0.03 0.09 -0.04 2.28 1.79 2jtcA12 PRO 253 HB3 -2.16 0.08 0.04 -0.04 2.02 -0.06 2jtcA12 PRO 253 HG2 -0.27 0.05 0.09 -0.04 2.03 1.85 2jtcA12 PRO 253 HG3 -0.32 0.13 0.05 -0.04 2.03 1.84 2jtcA12 PRO 253 HD2 -0.38 0.16 0.17 -0.04 3.68 3.59 2jtcA12 PRO 253 HD3 -0.44 0.14 0.14 -0.04 3.65 3.45