============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. HIS 19 0.900 8.822 4.325 23.492 -99.200 -91.000 HIS 23 0.900 10.488 -6.012 17.428 -99.200 -91.000 PHE 25 1.000 16.394 -11.991 19.897 -99.200 -91.000 HIS 30 0.900 17.831 -12.190 31.719 -99.200 -91.000 PHE 34 1.000 14.521 -15.450 36.146 -99.200 -91.000 TYR 41 0.840 13.821 -14.617 41.437 -99.200 -91.000 TYR 43 0.840 14.008 -9.808 31.811 -99.200 -91.000 PHE 46 1.000 7.111 -4.294 33.529 -99.200 -91.000 TYR 55 0.840 4.857 9.512 37.560 -99.200 -91.000 PHE 68 1.000 12.173 -2.258 37.022 -99.200 -91.000 HIS 74 0.900 13.311 4.989 29.506 -99.200 -91.000 TYR 81 0.840 13.822 9.756 37.927 -99.200 -91.000 TYR 108 0.840 24.394 -3.574 41.180 -99.200 -91.000 TYR 134 0.840 38.559 -1.251 13.916 -99.200 -91.000 PHE 145 1.000 34.992 4.895 31.099 -99.200 -91.000 PHE 178 1.000 44.929 11.305 25.054 -99.200 -91.000 PHE 184 1.000 43.279 10.856 19.603 -99.200 -91.000 TYR 206 0.840 17.428 -7.528 8.506 -99.200 -91.000 TYR 231 0.840 22.402 -8.828 19.332 -99.200 -91.000 TYR 258 0.840 29.702 -15.365 28.650 -99.200 -91.000 PHE 264 1.000 19.456 -16.177 36.400 -99.200 -91.000 TRP 267 1.040 18.108 -8.488 38.423 -99.200 -91.000 TRP6 267 1.020 18.062 -9.109 36.138 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nvtA1 GLY 1 HA2 0.01 -0.10 0.12 -0.51 4.01 3.54 1nvtA1 GLY 1 HA3 0.02 -0.00 0.18 -0.51 4.01 3.70 1nvtA1 PRO 2 HA 0.01 -0.02 0.42 -0.51 4.44 4.35 1nvtA1 PRO 2 HB2 0.02 0.11 -0.08 -0.04 2.28 2.29 1nvtA1 PRO 2 HB3 0.01 -0.03 0.09 -0.04 2.02 2.06 1nvtA1 PRO 2 HG2 0.01 0.02 0.04 -0.04 2.03 2.06 1nvtA1 PRO 2 HG3 0.01 -0.01 0.05 -0.04 2.03 2.04 1nvtA1 PRO 2 HD2 0.02 0.12 0.12 -0.04 3.68 3.90 1nvtA1 PRO 2 HD3 0.01 0.07 0.16 -0.04 3.65 3.86 1nvtA1 LEU 3 H 0.01 0.05 0.17 -0.55 8.37 8.06 1nvtA1 LEU 3 HA 0.02 0.13 0.72 -0.75 4.35 4.46 1nvtA1 LEU 3 HB2 0.01 -0.04 0.12 -0.04 1.64 1.69 1nvtA1 LEU 3 HB3 0.01 -0.04 0.03 -0.04 1.64 1.60 1nvtA1 LEU 3 HG 0.00 0.01 0.02 -0.04 1.64 1.64 1nvtA1 LEU 3 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.88 1nvtA1 LEU 3 HD23 0.00 0.03 -0.03 -0.04 0.89 0.85 1nvtA1 GLY 4 H 0.03 0.06 0.07 -0.55 8.43 8.04 1nvtA1 GLY 4 HA2 0.04 -0.07 0.36 -0.51 4.01 3.83 1nvtA1 GLY 4 HA3 0.03 0.15 0.57 -0.51 4.01 4.25 1nvtA1 SER 5 H 0.05 0.04 0.10 -0.55 8.46 8.11 1nvtA1 SER 5 HA 0.07 0.12 0.43 -0.75 4.49 4.35 1nvtA1 SER 5 HB2 0.05 -0.05 0.05 -0.04 3.95 3.96 1nvtA1 SER 5 HB3 0.07 0.12 -0.01 -0.04 3.93 4.07 1nvtA1 MET 6 H 0.04 0.21 0.07 -0.55 8.47 8.23 1nvtA1 MET 6 HA 0.01 0.10 0.58 -0.75 4.52 4.46 1nvtA1 MET 6 HB2 0.01 -0.01 0.18 -0.04 2.15 2.30 1nvtA1 MET 6 HB3 0.01 -0.01 0.04 -0.04 2.03 2.02 1nvtA1 MET 6 HG2 0.03 0.08 0.00 -0.04 2.63 2.70 1nvtA1 MET 6 HG3 0.02 -0.01 0.01 -0.04 2.56 2.53 1nvtA1 MET 6 HE3 0.01 -0.01 -0.02 -0.04 2.10 2.03 1nvtA1 ILE 7 H 0.01 0.27 0.04 -0.55 8.25 8.02 1nvtA1 ILE 7 HA -0.02 0.07 0.51 -0.75 4.18 3.99 1nvtA1 ILE 7 HB -0.00 -0.01 0.04 -0.04 1.89 1.88 1nvtA1 ILE 7 HG12 -0.00 0.00 -0.15 -0.04 1.49 1.30 1nvtA1 ILE 7 HG13 0.01 -0.04 -0.33 -0.04 1.21 0.80 1nvtA1 ILE 7 HG23 -0.02 -0.01 -0.14 -0.04 0.93 0.72 1nvtA1 ILE 7 HD13 0.01 -0.01 -0.04 -0.04 0.88 0.81 1nvtA1 ASN 8 H -0.04 0.21 0.23 -0.55 8.53 8.38 1nvtA1 ASN 8 HA -0.02 0.19 0.67 -0.75 4.76 4.85 1nvtA1 ASN 8 HB2 -0.02 -0.08 0.16 -0.04 2.88 2.89 1nvtA1 ASN 8 HB3 -0.02 0.15 -0.13 -0.04 2.79 2.74 1nvtA1 ASN 8 HD21 -0.04 0.05 -0.05 -0.04 7.03 6.94 1nvtA1 ASN 8 HD22 -0.03 0.06 -0.07 -0.04 7.74 7.66 1nvtA1 ALA 9 H -0.03 0.17 0.14 -0.55 8.40 8.14 1nvtA1 ALA 9 HA -0.03 0.13 0.36 -0.75 4.34 4.04 1nvtA1 ALA 9 HB3 -0.03 0.01 0.12 -0.04 1.41 1.48 1nvtA1 LYS 10 H -0.05 -0.04 -0.48 -0.55 8.42 7.30 1nvtA1 LYS 10 HA -0.07 0.25 0.84 -0.75 4.32 4.58 1nvtA1 LYS 10 HB2 -0.07 -0.02 -0.02 -0.04 1.87 1.71 1nvtA1 LYS 10 HB3 -0.08 0.04 0.12 -0.04 1.79 1.82 1nvtA1 LYS 10 HG2 -0.05 0.06 -0.05 -0.04 1.46 1.38 1nvtA1 LYS 10 HG3 -0.04 -0.15 -0.17 -0.04 1.46 1.05 1nvtA1 LYS 10 HD2 -0.04 -0.00 -0.02 -0.04 1.69 1.58 1nvtA1 LYS 10 HD3 -0.04 0.03 -0.00 -0.04 1.68 1.62 1nvtA1 LYS 10 HE2 -0.03 0.01 -0.01 -0.04 2.99 2.92 1nvtA1 LYS 10 HE3 -0.03 0.02 -0.02 -0.04 2.99 2.92 1nvtA1 THR 11 H -0.08 0.29 -0.10 -0.55 8.28 7.84 1nvtA1 THR 11 HA -0.18 0.15 0.41 -0.75 4.39 4.02 1nvtA1 THR 11 HB -0.07 0.03 0.03 -0.04 4.32 4.27 1nvtA1 THR 11 HG23 -0.09 0.01 -0.35 -0.04 1.22 0.75 1nvtA1 LYS 12 H -0.34 0.54 0.41 -0.55 8.42 8.47 1nvtA1 LYS 12 HA -0.14 0.18 0.81 -0.75 4.32 4.42 1nvtA1 LYS 12 HB2 -0.55 -0.04 0.18 -0.04 1.87 1.42 1nvtA1 LYS 12 HB3 -0.09 -0.03 0.10 -0.04 1.79 1.72 1nvtA1 LYS 12 HG2 -0.36 0.12 0.11 -0.04 1.46 1.29 1nvtA1 LYS 12 HG3 -0.29 -0.04 0.07 -0.04 1.46 1.16 1nvtA1 LYS 12 HD2 -0.11 -0.05 0.05 -0.04 1.69 1.54 1nvtA1 LYS 12 HD3 -0.10 0.06 0.11 -0.04 1.68 1.71 1nvtA1 LYS 12 HE2 -0.13 0.07 -0.28 -0.04 2.99 2.61 1nvtA1 LYS 12 HE3 -0.14 0.22 -0.19 -0.04 2.99 2.84 1nvtA1 VAL 13 H -0.10 0.24 0.22 -0.55 8.24 8.05 1nvtA1 VAL 13 HA -0.10 0.23 1.03 -0.75 4.13 4.53 1nvtA1 VAL 13 HB -0.08 -0.03 0.08 -0.04 2.12 2.05 1nvtA1 VAL 13 HG13 -0.00 -0.02 -0.22 -0.04 0.97 0.69 1nvtA1 VAL 13 HG23 -0.03 0.03 -0.13 -0.04 0.95 0.77 1nvtA1 ILE 14 H -0.22 0.68 0.43 -0.55 8.25 8.58 1nvtA1 ILE 14 HA -0.59 0.19 0.88 -0.75 4.18 3.90 1nvtA1 ILE 14 HB -0.34 0.04 0.00 -0.04 1.89 1.55 1nvtA1 ILE 14 HG12 -0.99 -0.01 -0.08 -0.04 1.49 0.37 1nvtA1 ILE 14 HG13 -0.39 0.01 -0.40 -0.04 1.21 0.39 1nvtA1 ILE 14 HG23 -1.36 -0.03 -0.31 -0.04 0.93 -0.81 1nvtA1 ILE 14 HD13 -0.59 0.01 -0.18 -0.04 0.88 0.08 1nvtA1 GLY 15 H -0.52 0.52 0.35 -0.55 8.43 8.23 1nvtA1 GLY 15 HA2 -0.74 0.21 1.08 -0.51 4.01 4.05 1nvtA1 GLY 15 HA3 -0.01 0.01 0.30 -0.51 4.01 3.80 1nvtA1 LEU 16 H -0.22 0.53 0.42 -0.55 8.37 8.54 1nvtA1 LEU 16 HA 0.17 0.12 0.98 -0.75 4.35 4.87 1nvtA1 LEU 16 HB2 0.32 -0.02 0.00 -0.04 1.64 1.90 1nvtA1 LEU 16 HB3 0.11 -0.04 0.17 -0.04 1.64 1.84 1nvtA1 LEU 16 HG 0.14 0.03 -0.47 -0.04 1.64 1.30 1nvtA1 LEU 16 HD13 0.20 0.02 -0.22 -0.04 0.93 0.89 1nvtA1 LEU 16 HD23 0.14 -0.02 -0.06 -0.04 0.89 0.91 1nvtA1 ILE 17 H 0.16 0.71 0.36 -0.55 8.25 8.93 1nvtA1 ILE 17 HA 0.16 0.38 1.15 -0.75 4.18 5.11 1nvtA1 ILE 17 HB -0.08 -0.01 0.03 -0.04 1.89 1.79 1nvtA1 ILE 17 HG12 -0.05 0.20 0.14 -0.04 1.49 1.73 1nvtA1 ILE 17 HG13 0.05 -0.13 0.08 -0.04 1.21 1.17 1nvtA1 ILE 17 HG23 -0.29 0.00 -0.19 -0.04 0.93 0.42 1nvtA1 ILE 17 HD13 -0.39 -0.00 -0.11 -0.04 0.88 0.33 1nvtA1 GLY 18 H 0.20 0.52 0.35 -0.55 8.43 8.96 1nvtA1 GLY 18 HA2 0.16 0.05 0.21 -0.51 4.01 3.92 1nvtA1 GLY 18 HA3 0.09 0.06 0.32 -0.51 4.01 3.97 1nvtA1 HIS 19 H -0.04 0.70 0.27 -0.55 8.41 8.79 1nvtA1 HIS 19 HA 0.02 -0.09 0.57 -0.75 4.63 4.38 1nvtA1 HIS 19 HB2 0.08 0.28 -0.10 -0.04 3.26 3.48 1nvtA1 HIS 19 HB3 -0.08 -0.03 0.16 -0.04 3.20 3.22 1nvtA1 HIS 19 HD2 -0.01 -0.01 -0.02 -0.04 6.97 6.89 1nvtA1 HIS 19 HE1 0.02 0.00 -0.05 -0.04 7.75 7.68 1nvtA1 PRO 20 HA -0.12 0.07 0.30 -0.51 4.44 4.18 1nvtA1 PRO 20 HB2 -0.11 -0.11 0.06 -0.04 2.28 2.07 1nvtA1 PRO 20 HB3 -0.24 0.09 0.08 -0.04 2.02 1.91 1nvtA1 PRO 20 HG2 -0.05 -0.01 -0.06 -0.04 2.03 1.87 1nvtA1 PRO 20 HG3 -0.09 0.08 0.04 -0.04 2.03 2.02 1nvtA1 PRO 20 HD2 -0.11 0.10 0.39 -0.04 3.68 4.02 1nvtA1 PRO 20 HD3 -0.29 0.12 0.12 -0.04 3.65 3.55 1nvtA1 VAL 21 H -0.04 0.00 0.11 -0.55 8.24 7.77 1nvtA1 VAL 21 HA 0.01 0.20 0.68 -0.75 4.13 4.27 1nvtA1 VAL 21 HB 0.06 -0.03 -0.03 -0.04 2.12 2.08 1nvtA1 VAL 21 HG13 0.08 0.03 -0.59 -0.04 0.97 0.45 1nvtA1 VAL 21 HG23 0.04 0.01 -0.42 -0.04 0.95 0.53 1nvtA1 GLU 22 H -0.11 -0.03 0.12 -0.55 8.60 8.03 1nvtA1 GLU 22 HA -0.08 0.14 0.35 -0.75 4.29 3.95 1nvtA1 GLU 22 HB2 -0.19 0.11 0.15 -0.04 2.09 2.12 1nvtA1 GLU 22 HB3 -0.12 -0.02 0.13 -0.04 1.99 1.94 1nvtA1 GLU 22 HG2 -0.29 -0.14 0.04 -0.04 2.34 1.91 1nvtA1 GLU 22 HG3 -0.98 0.09 -0.22 -0.04 2.34 1.19 1nvtA1 HIS 23 H -0.07 -0.06 -0.67 -0.55 8.41 7.07 1nvtA1 HIS 23 HA -0.06 0.31 0.88 -0.75 4.63 5.00 1nvtA1 HIS 23 HB2 -0.08 -0.06 -0.08 -0.04 3.26 3.00 1nvtA1 HIS 23 HB3 -0.14 0.04 0.08 -0.04 3.20 3.14 1nvtA1 HIS 23 HD2 -0.03 -0.03 -0.09 -0.04 6.97 6.78 1nvtA1 HIS 23 HE1 0.01 0.04 -0.05 -0.04 7.75 7.70 1nvtA1 SER 24 H -0.00 0.44 -0.10 -0.55 8.46 8.25 1nvtA1 SER 24 HA -0.10 0.04 0.46 -0.75 4.49 4.13 1nvtA1 SER 24 HB2 0.05 0.01 0.10 -0.04 3.95 4.07 1nvtA1 SER 24 HB3 0.07 0.13 0.10 -0.04 3.93 4.19 1nvtA1 PHE 25 H -0.00 0.11 0.17 -0.55 8.34 8.07 1nvtA1 PHE 25 HA -0.00 0.24 0.66 -0.75 4.62 4.76 1nvtA1 PHE 25 HB2 -0.09 -0.05 0.06 -0.04 3.15 3.04 1nvtA1 PHE 25 HB3 -0.08 -0.02 0.08 -0.04 3.06 3.00 1nvtA1 PHE 25 HD2 -0.12 -0.02 -0.03 -0.04 7.28 7.06 1nvtA1 PHE 25 HE2 -0.02 0.03 -0.04 -0.04 7.38 7.31 1nvtA1 PHE 25 HZ -0.01 0.04 -0.04 -0.04 7.32 7.26 1nvtA1 SER 26 H 0.11 -0.01 -0.16 -0.55 8.46 7.85 1nvtA1 SER 26 HA 0.05 0.05 0.29 -0.75 4.49 4.13 1nvtA1 SER 26 HB2 0.14 0.00 0.00 -0.04 3.95 4.05 1nvtA1 SER 26 HB3 -0.24 0.05 -0.15 -0.04 3.93 3.55 1nvtA1 PRO 27 HA 0.00 0.05 0.29 -0.51 4.44 4.27 1nvtA1 PRO 27 HB2 0.10 0.03 0.01 -0.04 2.28 2.37 1nvtA1 PRO 27 HB3 0.18 0.23 0.00 -0.04 2.02 2.39 1nvtA1 PRO 27 HG2 0.12 0.09 -0.08 -0.04 2.03 2.13 1nvtA1 PRO 27 HG3 0.33 -0.01 -0.24 -0.04 2.03 2.08 1nvtA1 PRO 27 HD2 0.11 0.31 -0.38 -0.04 3.68 3.68 1nvtA1 PRO 27 HD3 0.16 -0.04 -0.12 -0.04 3.65 3.60 1nvtA1 ILE 28 H 0.06 0.18 -0.25 -0.55 8.25 7.70 1nvtA1 ILE 28 HA 0.02 0.02 0.32 -0.75 4.18 3.79 1nvtA1 ILE 28 HB 0.03 0.10 0.10 -0.04 1.89 2.08 1nvtA1 ILE 28 HG12 0.09 -0.04 0.05 -0.04 1.49 1.54 1nvtA1 ILE 28 HG13 0.06 0.07 0.04 -0.04 1.21 1.34 1nvtA1 ILE 28 HG23 -0.06 0.02 -0.23 -0.04 0.93 0.62 1nvtA1 ILE 28 HD13 0.03 -0.00 0.01 -0.04 0.88 0.88 1nvtA1 MET 29 H -0.04 0.51 -0.19 -0.55 8.47 8.20 1nvtA1 MET 29 HA -0.15 0.03 0.37 -0.75 4.52 4.02 1nvtA1 MET 29 HB2 -0.09 0.09 0.04 -0.04 2.15 2.14 1nvtA1 MET 29 HB3 -0.17 0.02 0.09 -0.04 2.03 1.93 1nvtA1 MET 29 HG2 -0.35 -0.03 -0.12 -0.04 2.63 2.09 1nvtA1 MET 29 HG3 -0.21 0.06 0.02 -0.04 2.56 2.38 1nvtA1 MET 29 HE3 -0.20 0.01 -0.02 -0.04 2.10 1.85 1nvtA1 HIS 30 H -0.09 0.67 -0.02 -0.55 8.41 8.42 1nvtA1 HIS 30 HA -0.24 0.01 0.44 -0.75 4.63 4.08 1nvtA1 HIS 30 HB2 -0.53 0.08 0.03 -0.04 3.26 2.81 1nvtA1 HIS 30 HB3 -0.52 -0.01 -0.09 -0.04 3.20 2.54 1nvtA1 HIS 30 HD2 0.55 0.03 -0.09 -0.04 6.97 7.41 1nvtA1 HIS 30 HE1 0.02 -0.06 -0.03 -0.04 7.75 7.64 1nvtA1 ASN 31 H -0.00 0.75 -0.06 -0.55 8.53 8.67 1nvtA1 ASN 31 HA 0.33 0.06 0.49 -0.75 4.76 4.90 1nvtA1 ASN 31 HB2 0.08 0.13 0.12 -0.04 2.88 3.18 1nvtA1 ASN 31 HB3 0.14 -0.05 0.04 -0.04 2.79 2.88 1nvtA1 ASN 31 HD21 0.17 0.23 0.15 -0.04 7.03 7.54 1nvtA1 ASN 31 HD22 0.11 -0.02 -0.08 -0.04 7.74 7.72 1nvtA1 ALA 32 H -0.04 0.47 -0.18 -0.55 8.40 8.11 1nvtA1 ALA 32 HA 0.02 0.06 0.45 -0.75 4.34 4.12 1nvtA1 ALA 32 HB3 -0.07 0.04 0.06 -0.04 1.41 1.40 1nvtA1 ALA 33 H -0.14 0.33 -0.27 -0.55 8.40 7.76 1nvtA1 ALA 33 HA -0.14 -0.02 0.45 -0.75 4.34 3.87 1nvtA1 ALA 33 HB3 -0.49 0.01 0.05 -0.04 1.41 0.93 1nvtA1 PHE 34 H 0.10 0.37 -0.34 -0.55 8.34 7.92 1nvtA1 PHE 34 HA 0.38 0.01 0.43 -0.75 4.62 4.69 1nvtA1 PHE 34 HB2 0.18 0.09 0.20 -0.04 3.15 3.58 1nvtA1 PHE 34 HB3 0.20 0.16 0.04 -0.04 3.06 3.41 1nvtA1 PHE 34 HD2 0.16 -0.02 -0.14 -0.04 7.28 7.24 1nvtA1 PHE 34 HE2 -0.34 -0.05 -0.31 -0.04 7.38 6.64 1nvtA1 PHE 34 HZ -0.13 -0.04 -0.21 -0.04 7.32 6.90 1nvtA1 LYS 35 H 0.23 0.48 -0.05 -0.55 8.42 8.52 1nvtA1 LYS 35 HA 0.14 0.05 0.36 -0.75 4.32 4.12 1nvtA1 LYS 35 HB2 0.08 0.01 0.19 -0.04 1.87 2.11 1nvtA1 LYS 35 HB3 0.07 0.08 -0.03 -0.04 1.79 1.86 1nvtA1 LYS 35 HG2 0.11 -0.07 0.00 -0.04 1.46 1.47 1nvtA1 LYS 35 HG3 0.11 0.05 0.00 -0.04 1.46 1.59 1nvtA1 LYS 35 HD2 0.06 -0.13 -0.31 -0.04 1.69 1.26 1nvtA1 LYS 35 HD3 0.05 0.03 -0.02 -0.04 1.68 1.70 1nvtA1 LYS 35 HE2 0.05 -0.18 -0.04 -0.04 2.99 2.78 1nvtA1 LYS 35 HE3 0.04 0.28 -0.13 -0.04 2.99 3.13 1nvtA1 ASP 36 H 0.06 0.49 -0.07 -0.55 8.40 8.33 1nvtA1 ASP 36 HA 0.03 0.05 0.35 -0.75 4.63 4.31 1nvtA1 ASP 36 HB2 -0.01 0.07 0.15 -0.04 2.71 2.88 1nvtA1 ASP 36 HB3 -0.01 -0.00 0.12 -0.04 2.70 2.77 1nvtA1 LYS 37 H 0.14 0.35 -0.34 -0.55 8.42 8.01 1nvtA1 LYS 37 HA 0.08 0.06 0.58 -0.75 4.32 4.29 1nvtA1 LYS 37 HB2 0.24 0.17 0.12 -0.04 1.87 2.35 1nvtA1 LYS 37 HB3 0.23 -0.03 0.05 -0.04 1.79 2.00 1nvtA1 LYS 37 HG2 0.16 0.00 -0.07 -0.04 1.46 1.50 1nvtA1 LYS 37 HG3 0.11 -0.01 0.04 -0.04 1.46 1.56 1nvtA1 LYS 37 HD2 0.03 0.04 -0.19 -0.04 1.69 1.53 1nvtA1 LYS 37 HD3 -0.02 -0.16 0.02 -0.04 1.68 1.48 1nvtA1 LYS 37 HE2 0.01 0.26 0.03 -0.04 2.99 3.25 1nvtA1 LYS 37 HE3 0.03 0.01 -0.01 -0.04 2.99 2.98 1nvtA1 GLY 38 H 0.12 0.72 -0.49 -0.55 8.43 8.23 1nvtA1 GLY 38 HA2 0.09 0.03 0.33 -0.51 4.01 3.95 1nvtA1 GLY 38 HA3 0.07 -0.07 0.37 -0.51 4.01 3.87 1nvtA1 LEU 39 H 0.23 0.52 -0.14 -0.55 8.37 8.44 1nvtA1 LEU 39 HA 0.11 0.12 0.71 -0.75 4.35 4.53 1nvtA1 LEU 39 HB2 0.40 -0.05 0.06 -0.04 1.64 2.01 1nvtA1 LEU 39 HB3 0.47 -0.05 -0.09 -0.04 1.64 1.93 1nvtA1 LEU 39 HG 0.25 0.15 -0.19 -0.04 1.64 1.80 1nvtA1 LEU 39 HD13 0.30 -0.02 -0.08 -0.04 0.93 1.08 1nvtA1 LEU 39 HD23 0.22 0.01 -0.03 -0.04 0.89 1.05 1nvtA1 ASN 40 H -0.12 0.17 0.09 -0.55 8.53 8.12 1nvtA1 ASN 40 HA -0.09 0.17 0.60 -0.75 4.76 4.69 1nvtA1 ASN 40 HB2 -0.10 0.05 0.07 -0.04 2.88 2.86 1nvtA1 ASN 40 HB3 -0.25 0.03 0.20 -0.04 2.79 2.73 1nvtA1 ASN 40 HD21 -0.09 -0.19 -0.18 -0.04 7.03 6.53 1nvtA1 ASN 40 HD22 -0.11 0.05 -0.11 -0.04 7.74 7.53 1nvtA1 TYR 41 H -0.16 0.50 -0.05 -0.55 8.29 8.03 1nvtA1 TYR 41 HA -0.33 0.23 0.93 -0.75 4.56 4.63 1nvtA1 TYR 41 HB2 -2.08 -0.04 -0.14 -0.04 3.06 0.75 1nvtA1 TYR 41 HB3 -0.98 0.00 -0.08 -0.04 2.98 1.88 1nvtA1 TYR 41 HD2 -0.36 -0.04 -0.25 -0.04 7.15 6.46 1nvtA1 TYR 41 HE2 -0.11 0.03 -0.07 -0.04 6.85 6.66 1nvtA1 VAL 42 H -0.10 0.65 0.34 -0.55 8.24 8.58 1nvtA1 VAL 42 HA 0.19 0.13 0.83 -0.75 4.13 4.53 1nvtA1 VAL 42 HB 0.01 0.02 -0.21 -0.04 2.12 1.90 1nvtA1 VAL 42 HG13 -0.03 0.03 -0.16 -0.04 0.97 0.76 1nvtA1 VAL 42 HG23 0.07 -0.00 -0.04 -0.04 0.95 0.93 1nvtA1 TYR 43 H 0.32 0.18 0.12 -0.55 8.29 8.36 1nvtA1 TYR 43 HA -0.04 0.46 1.06 -0.75 4.56 5.29 1nvtA1 TYR 43 HB2 0.27 0.00 -0.14 -0.04 3.06 3.15 1nvtA1 TYR 43 HB3 0.10 -0.02 0.11 -0.04 2.98 3.13 1nvtA1 TYR 43 HD2 -0.16 -0.01 -0.36 -0.04 7.15 6.59 1nvtA1 TYR 43 HE2 -0.21 -0.03 -0.24 -0.04 6.85 6.32 1nvtA1 VAL 44 H -0.44 0.54 0.39 -0.55 8.24 8.19 1nvtA1 VAL 44 HA -0.06 0.19 0.96 -0.75 4.13 4.46 1nvtA1 VAL 44 HB -0.38 0.00 0.04 -0.04 2.12 1.75 1nvtA1 VAL 44 HG13 -0.08 0.01 -0.26 -0.04 0.97 0.60 1nvtA1 VAL 44 HG23 -0.61 0.02 -0.14 -0.04 0.95 0.19 1nvtA1 ALA 45 H -0.21 0.22 0.16 -0.55 8.40 8.02 1nvtA1 ALA 45 HA -0.17 0.09 1.08 -0.75 4.34 4.59 1nvtA1 ALA 45 HB3 -0.00 -0.00 -0.03 -0.04 1.41 1.33 1nvtA1 PHE 46 H 0.04 0.82 0.31 -0.55 8.34 8.96 1nvtA1 PHE 46 HA 0.03 0.16 0.96 -0.75 4.62 5.01 1nvtA1 PHE 46 HB2 0.02 0.04 0.11 -0.04 3.15 3.28 1nvtA1 PHE 46 HB3 0.01 0.01 -0.10 -0.04 3.06 2.94 1nvtA1 PHE 46 HD2 0.10 0.00 -0.13 -0.04 7.28 7.21 1nvtA1 PHE 46 HE2 0.01 0.02 -0.16 -0.04 7.38 7.21 1nvtA1 PHE 46 HZ -0.02 0.04 -0.16 -0.04 7.32 7.14 1nvtA1 ASP 47 H 0.16 0.20 0.09 -0.55 8.40 8.30 1nvtA1 ASP 47 HA 0.16 0.23 0.70 -0.75 4.63 4.97 1nvtA1 ASP 47 HB2 0.10 -0.07 0.08 -0.04 2.71 2.77 1nvtA1 ASP 47 HB3 0.12 0.04 0.19 -0.04 2.70 3.01 1nvtA1 VAL 48 H 0.21 0.64 0.31 -0.55 8.24 8.85 1nvtA1 VAL 48 HA 0.03 0.16 0.97 -0.75 4.13 4.53 1nvtA1 VAL 48 HB 0.02 -0.05 0.00 -0.04 2.12 2.05 1nvtA1 VAL 48 HG13 -0.19 0.03 -0.31 -0.04 0.97 0.46 1nvtA1 VAL 48 HG23 -0.04 0.04 -0.21 -0.04 0.95 0.70 1nvtA1 LEU 49 H -0.04 0.16 0.10 -0.55 8.37 8.05 1nvtA1 LEU 49 HA -0.21 0.18 0.56 -0.75 4.35 4.12 1nvtA1 LEU 49 HB2 -0.06 -0.04 0.11 -0.04 1.64 1.60 1nvtA1 LEU 49 HB3 -0.10 -0.01 0.08 -0.04 1.64 1.57 1nvtA1 LEU 49 HG -0.10 0.03 0.00 -0.04 1.64 1.53 1nvtA1 LEU 49 HD13 -0.05 0.01 0.01 -0.04 0.93 0.86 1nvtA1 LEU 49 HD23 -0.45 0.02 -0.03 -0.04 0.89 0.39 1nvtA1 PRO 50 HA 0.13 0.08 0.38 -0.51 4.44 4.52 1nvtA1 PRO 50 HB2 0.02 0.01 0.08 -0.04 2.28 2.34 1nvtA1 PRO 50 HB3 0.07 0.07 0.09 -0.04 2.02 2.21 1nvtA1 PRO 50 HG2 0.03 0.06 0.11 -0.04 2.03 2.19 1nvtA1 PRO 50 HG3 0.09 0.08 0.12 -0.04 2.03 2.28 1nvtA1 PRO 50 HD2 -0.07 0.08 0.21 -0.04 3.68 3.86 1nvtA1 PRO 50 HD3 -0.09 0.21 0.27 -0.04 3.65 4.00 1nvtA1 GLU 51 H -0.02 0.11 -0.23 -0.55 8.60 7.91 1nvtA1 GLU 51 HA -0.05 0.13 0.44 -0.75 4.29 4.07 1nvtA1 GLU 51 HB2 -0.01 0.03 -0.09 -0.04 2.09 1.98 1nvtA1 GLU 51 HB3 -0.02 0.06 0.08 -0.04 1.99 2.07 1nvtA1 GLU 51 HG2 -0.01 0.06 0.01 -0.04 2.34 2.36 1nvtA1 GLU 51 HG3 -0.01 0.01 0.01 -0.04 2.34 2.31 1nvtA1 ASN 52 H -0.06 0.40 -0.35 -0.55 8.53 7.98 1nvtA1 ASN 52 HA -0.02 0.19 0.74 -0.75 4.76 4.92 1nvtA1 ASN 52 HB2 -0.04 0.06 0.06 -0.04 2.88 2.93 1nvtA1 ASN 52 HB3 0.04 -0.00 0.08 -0.04 2.79 2.87 1nvtA1 ASN 52 HD21 0.01 0.04 -0.02 -0.04 7.03 7.02 1nvtA1 ASN 52 HD22 -0.01 -0.06 0.04 -0.04 7.74 7.67 1nvtA1 LEU 53 H -0.19 0.37 -0.34 -0.55 8.37 7.65 1nvtA1 LEU 53 HA -0.35 0.01 0.30 -0.75 4.35 3.55 1nvtA1 LEU 53 HB2 -0.32 0.02 0.02 -0.04 1.64 1.33 1nvtA1 LEU 53 HB3 -0.20 0.10 0.00 -0.04 1.64 1.50 1nvtA1 LEU 53 HG -0.29 0.01 -0.12 -0.04 1.64 1.20 1nvtA1 LEU 53 HD13 -0.58 -0.02 -0.05 -0.04 0.93 0.25 1nvtA1 LEU 53 HD23 0.01 0.01 -0.15 -0.04 0.89 0.72 1nvtA1 LYS 54 H -0.48 0.20 -0.41 -0.55 8.42 7.17 1nvtA1 LYS 54 HA -1.64 0.09 0.33 -0.75 4.32 2.35 1nvtA1 LYS 54 HB2 -0.35 0.03 0.08 -0.04 1.87 1.59 1nvtA1 LYS 54 HB3 -0.32 0.01 0.05 -0.04 1.79 1.48 1nvtA1 LYS 54 HG2 -0.73 0.11 -0.02 -0.04 1.46 0.78 1nvtA1 LYS 54 HG3 -1.48 0.01 -0.27 -0.04 1.46 -0.33 1nvtA1 LYS 54 HD2 -0.56 -0.01 -0.02 -0.04 1.69 1.06 1nvtA1 LYS 54 HD3 -0.29 -0.01 -0.02 -0.04 1.68 1.32 1nvtA1 LYS 54 HE2 -0.10 -0.03 0.01 -0.04 2.99 2.83 1nvtA1 LYS 54 HE3 -0.12 -0.03 0.02 -0.04 2.99 2.82 1nvtA1 TYR 55 H -0.34 0.44 -0.55 -0.55 8.29 7.29 1nvtA1 TYR 55 HA -0.15 0.21 0.87 -0.75 4.56 4.74 1nvtA1 TYR 55 HB2 -0.14 0.09 0.01 -0.04 3.06 2.98 1nvtA1 TYR 55 HB3 -0.11 -0.02 0.08 -0.04 2.98 2.89 1nvtA1 TYR 55 HD2 -0.09 0.02 -0.01 -0.04 7.15 7.02 1nvtA1 TYR 55 HE2 -0.05 -0.00 -0.04 -0.04 6.85 6.72 1nvtA1 VAL 56 H -0.24 0.40 -0.12 -0.55 8.24 7.73 1nvtA1 VAL 56 HA -0.10 0.11 0.42 -0.75 4.13 3.81 1nvtA1 VAL 56 HB -0.35 -0.02 -0.05 -0.04 2.12 1.67 1nvtA1 VAL 56 HG13 -0.25 0.02 -0.03 -0.04 0.97 0.67 1nvtA1 VAL 56 HG23 -0.30 0.10 0.01 -0.04 0.95 0.71 1nvtA1 ILE 57 H -0.13 0.24 -0.08 -0.55 8.25 7.74 1nvtA1 ILE 57 HA 0.09 0.05 0.30 -0.75 4.18 3.87 1nvtA1 ILE 57 HB 0.02 0.04 0.08 -0.04 1.89 2.00 1nvtA1 ILE 57 HG12 -0.04 -0.06 -0.00 -0.04 1.49 1.35 1nvtA1 ILE 57 HG13 0.10 0.18 -0.19 -0.04 1.21 1.26 1nvtA1 ILE 57 HG23 0.07 0.05 -0.12 -0.04 0.93 0.89 1nvtA1 ILE 57 HD13 0.08 -0.02 -0.15 -0.04 0.88 0.75 1nvtA1 ASP 58 H -0.00 0.19 -0.20 -0.55 8.40 7.84 1nvtA1 ASP 58 HA 0.02 0.08 0.40 -0.75 4.63 4.38 1nvtA1 ASP 58 HB2 0.03 0.05 0.02 -0.04 2.71 2.76 1nvtA1 ASP 58 HB3 0.02 0.01 0.04 -0.04 2.70 2.73 1nvtA1 GLY 59 H -0.00 0.22 -0.60 -0.55 8.43 7.50 1nvtA1 GLY 59 HA2 -0.02 0.07 0.53 -0.51 4.01 4.08 1nvtA1 GLY 59 HA3 -0.03 0.08 0.30 -0.51 4.01 3.85 1nvtA1 ALA 60 H 0.06 0.69 0.02 -0.55 8.40 8.63 1nvtA1 ALA 60 HA 0.01 -0.03 0.41 -0.75 4.34 3.97 1nvtA1 ALA 60 HB3 0.20 0.04 0.03 -0.04 1.41 1.64 1nvtA1 LYS 61 H 0.04 0.53 -0.19 -0.55 8.42 8.24 1nvtA1 LYS 61 HA 0.01 0.05 0.34 -0.75 4.32 3.98 1nvtA1 LYS 61 HB2 0.02 0.03 0.09 -0.04 1.87 1.97 1nvtA1 LYS 61 HB3 0.02 -0.02 -0.06 -0.04 1.79 1.68 1nvtA1 LYS 61 HG2 0.04 -0.09 -0.14 -0.04 1.46 1.23 1nvtA1 LYS 61 HG3 0.05 0.10 -0.06 -0.04 1.46 1.51 1nvtA1 LYS 61 HD2 0.04 -0.04 -0.13 -0.04 1.69 1.51 1nvtA1 LYS 61 HD3 0.03 0.02 -0.05 -0.04 1.68 1.64 1nvtA1 LYS 61 HE2 0.04 -0.05 -0.48 -0.04 2.99 2.46 1nvtA1 LYS 61 HE3 0.06 -0.08 -0.16 -0.04 2.99 2.76 1nvtA1 ALA 62 H 0.00 0.38 -0.28 -0.55 8.40 7.95 1nvtA1 ALA 62 HA -0.01 0.02 0.42 -0.75 4.34 4.02 1nvtA1 ALA 62 HB3 -0.01 0.00 0.13 -0.04 1.41 1.49 1nvtA1 LEU 63 H -0.02 0.44 -0.25 -0.55 8.37 7.99 1nvtA1 LEU 63 HA -0.03 0.07 0.54 -0.75 4.35 4.18 1nvtA1 LEU 63 HB2 -0.04 -0.02 0.12 -0.04 1.64 1.66 1nvtA1 LEU 63 HB3 -0.04 -0.06 -0.01 -0.04 1.64 1.49 1nvtA1 LEU 63 HG -0.04 0.09 0.03 -0.04 1.64 1.68 1nvtA1 LEU 63 HD13 -0.06 -0.04 -0.10 -0.04 0.93 0.68 1nvtA1 LEU 63 HD23 -0.03 -0.01 -0.03 -0.04 0.89 0.78 1nvtA1 GLY 64 H -0.03 0.53 -0.08 -0.55 8.43 8.30 1nvtA1 GLY 64 HA2 -0.03 0.02 0.26 -0.51 4.01 3.75 1nvtA1 GLY 64 HA3 -0.04 0.13 0.76 -0.51 4.01 4.35 1nvtA1 ILE 65 H -0.07 0.24 0.11 -0.55 8.25 7.98 1nvtA1 ILE 65 HA -0.15 0.03 0.58 -0.75 4.18 3.89 1nvtA1 ILE 65 HB -0.17 -0.08 0.15 -0.04 1.89 1.74 1nvtA1 ILE 65 HG12 -0.09 -0.00 -0.05 -0.04 1.49 1.31 1nvtA1 ILE 65 HG13 -0.08 0.02 -0.04 -0.04 1.21 1.07 1nvtA1 ILE 65 HG23 -0.61 -0.01 -0.14 -0.04 0.93 0.13 1nvtA1 ILE 65 HD13 -0.06 -0.03 -0.10 -0.04 0.88 0.66 1nvtA1 VAL 66 H -0.19 0.40 0.37 -0.55 8.24 8.28 1nvtA1 VAL 66 HA -0.07 0.17 0.54 -0.75 4.13 4.03 1nvtA1 VAL 66 HB -0.15 -0.06 0.06 -0.04 2.12 1.92 1nvtA1 VAL 66 HG13 0.06 0.00 0.06 -0.04 0.97 1.05 1nvtA1 VAL 66 HG23 0.02 0.00 0.11 -0.04 0.95 1.04 1nvtA1 GLY 67 H -0.52 0.25 0.15 -0.55 8.43 7.77 1nvtA1 GLY 67 HA2 -0.11 -0.01 0.29 -0.51 4.01 3.68 1nvtA1 GLY 67 HA3 -0.18 0.17 0.53 -0.51 4.01 4.02 1nvtA1 PHE 68 H 0.37 0.52 0.35 -0.55 8.34 9.02 1nvtA1 PHE 68 HA -0.15 0.22 0.96 -0.75 4.62 4.89 1nvtA1 PHE 68 HB2 0.12 -0.12 -0.18 -0.04 3.15 2.93 1nvtA1 PHE 68 HB3 0.09 0.12 0.08 -0.04 3.06 3.31 1nvtA1 PHE 68 HD2 0.06 -0.02 -0.24 -0.04 7.28 7.04 1nvtA1 PHE 68 HE2 -0.01 -0.01 -0.19 -0.04 7.38 7.14 1nvtA1 PHE 68 HZ -0.12 0.01 -0.12 -0.04 7.32 7.05 1nvtA1 ASN 69 H 0.32 0.57 0.55 -0.55 8.53 9.42 1nvtA1 ASN 69 HA 0.42 0.26 0.90 -0.75 4.76 5.59 1nvtA1 ASN 69 HB2 0.41 -0.04 0.09 -0.04 2.88 3.30 1nvtA1 ASN 69 HB3 0.32 -0.02 0.03 -0.04 2.79 3.08 1nvtA1 ASN 69 HD21 0.46 0.00 -0.05 -0.04 7.03 7.40 1nvtA1 ASN 69 HD22 0.52 -0.07 -0.09 -0.04 7.74 8.07 1nvtA1 VAL 70 H 0.21 0.49 0.16 -0.55 8.24 8.55 1nvtA1 VAL 70 HA 0.15 0.27 1.02 -0.75 4.13 4.82 1nvtA1 VAL 70 HB 0.13 0.08 0.04 -0.04 2.12 2.33 1nvtA1 VAL 70 HG13 0.13 -0.00 -0.23 -0.04 0.97 0.83 1nvtA1 VAL 70 HG23 0.12 -0.01 -0.40 -0.04 0.95 0.62 1nvtA1 THR 71 H 0.13 0.60 0.33 -0.55 8.28 8.79 1nvtA1 THR 71 HA 0.09 0.14 0.82 -0.75 4.39 4.69 1nvtA1 THR 71 HB 0.12 0.01 -0.18 -0.04 4.32 4.22 1nvtA1 THR 71 HG23 0.07 0.09 -0.08 -0.04 1.22 1.26 1nvtA1 ILE 72 H 0.03 0.14 0.18 -0.55 8.25 8.04 1nvtA1 ILE 72 HA -0.03 -0.08 0.49 -0.75 4.18 3.81 1nvtA1 ILE 72 HB -0.02 0.05 0.14 -0.04 1.89 2.02 1nvtA1 ILE 72 HG12 0.02 -0.06 0.15 -0.04 1.49 1.56 1nvtA1 ILE 72 HG13 0.00 0.05 0.08 -0.04 1.21 1.30 1nvtA1 ILE 72 HG23 -0.03 0.04 -0.00 -0.04 0.93 0.90 1nvtA1 ILE 72 HD13 0.01 -0.01 0.06 -0.04 0.88 0.90 1nvtA1 PRO 73 HA -0.06 -0.04 0.42 -0.51 4.44 4.24 1nvtA1 PRO 73 HB2 -0.04 0.03 0.27 -0.04 2.28 2.49 1nvtA1 PRO 73 HB3 -0.05 0.05 0.16 -0.04 2.02 2.13 1nvtA1 PRO 73 HG2 -0.23 0.01 0.05 -0.04 2.03 1.81 1nvtA1 PRO 73 HG3 -0.05 0.07 0.12 -0.04 2.03 2.13 1nvtA1 PRO 73 HD2 -0.87 0.07 0.34 -0.04 3.68 3.18 1nvtA1 PRO 73 HD3 -0.14 0.40 0.13 -0.04 3.65 4.00 1nvtA1 HIS 74 H -0.06 0.62 0.22 -0.55 8.41 8.65 1nvtA1 HIS 74 HA 0.03 0.23 1.12 -0.75 4.63 5.25 1nvtA1 HIS 74 HB2 0.02 0.09 -0.03 -0.04 3.26 3.30 1nvtA1 HIS 74 HB3 0.01 -0.04 0.05 -0.04 3.20 3.19 1nvtA1 HIS 74 HD2 0.02 0.00 -0.37 -0.04 6.97 6.58 1nvtA1 HIS 74 HE1 -0.01 -0.06 -0.30 -0.04 7.75 7.34 1nvtA1 LYS 75 H 0.07 0.09 -0.08 -0.55 8.42 7.94 1nvtA1 LYS 75 HA 0.09 0.17 0.29 -0.75 4.32 4.12 1nvtA1 LYS 75 HB2 0.05 -0.06 -0.08 -0.04 1.87 1.74 1nvtA1 LYS 75 HB3 0.08 0.60 0.12 -0.04 1.79 2.55 1nvtA1 LYS 75 HG2 0.06 -0.11 -0.19 -0.04 1.46 1.19 1nvtA1 LYS 75 HG3 0.05 -0.03 -0.09 -0.04 1.46 1.35 1nvtA1 LYS 75 HD2 0.07 0.06 -0.14 -0.04 1.69 1.65 1nvtA1 LYS 75 HD3 0.08 0.13 -0.02 -0.04 1.68 1.82 1nvtA1 LYS 75 HE2 0.05 -0.10 -0.02 -0.04 2.99 2.89 1nvtA1 LYS 75 HE3 0.05 0.01 -0.08 -0.04 2.99 2.93 1nvtA1 ILE 76 H 0.06 -0.01 -0.40 -0.55 8.25 7.34 1nvtA1 ILE 76 HA 0.02 0.29 0.84 -0.75 4.18 4.57 1nvtA1 ILE 76 HB 0.03 -0.07 0.06 -0.04 1.89 1.87 1nvtA1 ILE 76 HG12 0.02 -0.19 -0.08 -0.04 1.49 1.20 1nvtA1 ILE 76 HG13 0.02 -0.01 -0.01 -0.04 1.21 1.17 1nvtA1 ILE 76 HG23 0.00 0.04 -0.07 -0.04 0.93 0.87 1nvtA1 ILE 76 HD13 0.00 0.04 0.05 -0.04 0.88 0.93 1nvtA1 GLU 77 H 0.07 0.02 -0.02 -0.55 8.60 8.12 1nvtA1 GLU 77 HA 0.02 0.14 0.43 -0.75 4.29 4.12 1nvtA1 GLU 77 HB2 0.13 0.02 0.10 -0.04 2.09 2.30 1nvtA1 GLU 77 HB3 0.11 0.03 0.07 -0.04 1.99 2.16 1nvtA1 GLU 77 HG2 0.06 -0.11 0.09 -0.04 2.34 2.34 1nvtA1 GLU 77 HG3 0.09 0.06 0.09 -0.04 2.34 2.53 1nvtA1 ILE 78 H 0.09 0.49 -0.17 -0.55 8.25 8.11 1nvtA1 ILE 78 HA 0.24 0.08 0.39 -0.75 4.18 4.13 1nvtA1 ILE 78 HB 0.06 0.03 0.01 -0.04 1.89 1.94 1nvtA1 ILE 78 HG12 0.03 -0.02 -0.17 -0.04 1.49 1.29 1nvtA1 ILE 78 HG13 0.08 -0.01 -0.18 -0.04 1.21 1.06 1nvtA1 ILE 78 HG23 0.07 0.01 -0.22 -0.04 0.93 0.74 1nvtA1 ILE 78 HD13 -0.04 -0.00 -0.04 -0.04 0.88 0.75 1nvtA1 MET 79 H 0.02 0.25 -0.46 -0.55 8.47 7.74 1nvtA1 MET 79 HA 0.00 -0.01 0.25 -0.75 4.52 4.02 1nvtA1 MET 79 HB2 -0.03 0.17 0.03 -0.04 2.15 2.28 1nvtA1 MET 79 HB3 -0.04 0.00 -0.06 -0.04 2.03 1.90 1nvtA1 MET 79 HG2 -0.00 -0.11 -0.07 -0.04 2.63 2.41 1nvtA1 MET 79 HG3 0.01 0.02 -0.00 -0.04 2.56 2.55 1nvtA1 MET 79 HE3 -0.03 -0.02 -0.29 -0.04 2.10 1.72 1nvtA1 LYS 80 H -0.17 0.24 -0.40 -0.55 8.42 7.54 1nvtA1 LYS 80 HA -0.16 0.15 0.48 -0.75 4.32 4.03 1nvtA1 LYS 80 HB2 -0.33 -0.00 0.13 -0.04 1.87 1.62 1nvtA1 LYS 80 HB3 -0.21 -0.03 0.05 -0.04 1.79 1.55 1nvtA1 LYS 80 HG2 -0.41 0.23 0.05 -0.04 1.46 1.29 1nvtA1 LYS 80 HG3 -1.43 -0.00 -0.17 -0.04 1.46 -0.18 1nvtA1 LYS 80 HD2 -0.32 -0.02 -0.00 -0.04 1.69 1.31 1nvtA1 LYS 80 HD3 -0.19 -0.03 0.01 -0.04 1.68 1.43 1nvtA1 LYS 80 HE2 -0.18 -0.02 -0.02 -0.04 2.99 2.73 1nvtA1 LYS 80 HE3 -0.07 -0.05 0.00 -0.04 2.99 2.83 1nvtA1 TYR 81 H -0.05 0.45 -0.45 -0.55 8.29 7.70 1nvtA1 TYR 81 HA -0.03 0.19 0.85 -0.75 4.56 4.82 1nvtA1 TYR 81 HB2 -0.05 0.08 0.04 -0.04 3.06 3.09 1nvtA1 TYR 81 HB3 -0.04 -0.12 0.10 -0.04 2.98 2.88 1nvtA1 TYR 81 HD2 -0.06 0.02 0.01 -0.04 7.15 7.07 1nvtA1 TYR 81 HE2 -0.09 -0.01 -0.07 -0.04 6.85 6.64 1nvtA1 LEU 82 H 0.02 0.25 -0.15 -0.55 8.37 7.93 1nvtA1 LEU 82 HA 0.06 0.04 0.68 -0.75 4.35 4.38 1nvtA1 LEU 82 HB2 0.00 0.09 0.00 -0.04 1.64 1.69 1nvtA1 LEU 82 HB3 0.02 0.08 0.08 -0.04 1.64 1.77 1nvtA1 LEU 82 HG 0.06 0.17 -0.14 -0.04 1.64 1.69 1nvtA1 LEU 82 HD13 0.03 -0.04 -0.14 -0.04 0.93 0.74 1nvtA1 LEU 82 HD23 0.09 -0.02 -0.26 -0.04 0.89 0.67 1nvtA1 ASP 83 H 0.02 0.38 0.36 -0.55 8.40 8.62 1nvtA1 ASP 83 HA 0.00 0.14 0.62 -0.75 4.63 4.65 1nvtA1 ASP 83 HB2 0.02 -0.01 0.16 -0.04 2.71 2.83 1nvtA1 ASP 83 HB3 0.01 0.01 0.06 -0.04 2.70 2.73 1nvtA1 GLU 84 H -0.02 0.36 0.26 -0.55 8.60 8.66 1nvtA1 GLU 84 HA -0.03 0.20 0.70 -0.75 4.29 4.40 1nvtA1 GLU 84 HB2 -0.05 -0.06 -0.05 -0.04 2.09 1.88 1nvtA1 GLU 84 HB3 -0.06 -0.03 0.02 -0.04 1.99 1.88 1nvtA1 GLU 84 HG2 -0.02 0.07 0.01 -0.04 2.34 2.36 1nvtA1 GLU 84 HG3 -0.01 -0.02 -0.50 -0.04 2.34 1.77 1nvtA1 ILE 85 H -0.06 0.30 0.13 -0.55 8.25 8.07 1nvtA1 ILE 85 HA -0.14 0.05 0.93 -0.75 4.18 4.26 1nvtA1 ILE 85 HB -0.05 0.03 -0.00 -0.04 1.89 1.82 1nvtA1 ILE 85 HG12 -0.05 -0.06 0.01 -0.04 1.49 1.35 1nvtA1 ILE 85 HG13 -0.05 0.00 -0.67 -0.04 1.21 0.45 1nvtA1 ILE 85 HG23 -0.06 0.02 -0.23 -0.04 0.93 0.62 1nvtA1 ILE 85 HD13 -0.04 0.03 -0.10 -0.04 0.88 0.73 1nvtA1 ASP 86 H -0.23 0.67 0.26 -0.55 8.40 8.55 1nvtA1 ASP 86 HA -0.07 0.09 0.50 -0.75 4.63 4.40 1nvtA1 ASP 86 HB2 -0.26 0.19 0.23 -0.04 2.71 2.84 1nvtA1 ASP 86 HB3 -0.03 -0.14 0.21 -0.04 2.70 2.69 1nvtA1 LYS 87 H -0.00 0.21 0.23 -0.55 8.42 8.30 1nvtA1 LYS 87 HA -0.02 0.15 0.42 -0.75 4.32 4.12 1nvtA1 LYS 87 HB2 0.01 0.09 0.18 -0.04 1.87 2.10 1nvtA1 LYS 87 HB3 0.02 -0.08 0.19 -0.04 1.79 1.88 1nvtA1 LYS 87 HG2 0.01 -0.03 -0.33 -0.04 1.46 1.08 1nvtA1 LYS 87 HG3 0.01 0.06 0.02 -0.04 1.46 1.51 1nvtA1 LYS 87 HD2 0.03 0.10 -0.02 -0.04 1.69 1.76 1nvtA1 LYS 87 HD3 0.02 0.01 0.02 -0.04 1.68 1.70 1nvtA1 LYS 87 HE2 0.03 0.07 0.01 -0.04 2.99 3.05 1nvtA1 LYS 87 HE3 0.03 -0.14 0.02 -0.04 2.99 2.87 1nvtA1 ASP 88 H 0.02 0.12 -0.04 -0.55 8.40 7.96 1nvtA1 ASP 88 HA 0.01 0.15 0.36 -0.75 4.63 4.39 1nvtA1 ASP 88 HB2 0.04 -0.00 0.13 -0.04 2.71 2.84 1nvtA1 ASP 88 HB3 0.04 -0.02 -0.00 -0.04 2.70 2.68 1nvtA1 ALA 89 H -0.01 0.12 -0.81 -0.55 8.40 7.15 1nvtA1 ALA 89 HA -0.03 0.07 0.54 -0.75 4.34 4.17 1nvtA1 ALA 89 HB3 -0.02 0.02 -0.12 -0.04 1.41 1.25 1nvtA1 GLN 90 H -0.05 0.60 0.08 -0.55 8.47 8.55 1nvtA1 GLN 90 HA -0.06 -0.01 0.29 -0.75 4.36 3.82 1nvtA1 GLN 90 HB2 -0.04 0.04 0.07 -0.04 2.15 2.19 1nvtA1 GLN 90 HB3 -0.04 -0.01 0.03 -0.04 2.02 1.96 1nvtA1 GLN 90 HG2 -0.05 -0.11 -0.13 -0.04 2.40 2.07 1nvtA1 GLN 90 HG3 -0.04 0.10 -0.40 -0.04 2.39 2.01 1nvtA1 GLN 90 HE21 -0.02 -0.03 0.01 -0.04 6.97 6.89 1nvtA1 GLN 90 HE22 -0.02 -0.13 -0.07 -0.04 7.69 7.43 1nvtA1 LEU 91 H -0.09 0.55 -0.31 -0.55 8.37 7.97 1nvtA1 LEU 91 HA -0.13 0.07 0.40 -0.75 4.35 3.94 1nvtA1 LEU 91 HB2 -0.19 -0.02 0.08 -0.04 1.64 1.47 1nvtA1 LEU 91 HB3 -0.19 0.02 -0.05 -0.04 1.64 1.37 1nvtA1 LEU 91 HG -0.01 0.11 -0.17 -0.04 1.64 1.52 1nvtA1 LEU 91 HD13 0.12 -0.00 -0.06 -0.04 0.93 0.94 1nvtA1 LEU 91 HD23 0.04 -0.01 -0.07 -0.04 0.89 0.82 1nvtA1 ILE 92 H -0.32 0.29 -0.08 -0.55 8.25 7.59 1nvtA1 ILE 92 HA -0.89 0.05 0.33 -0.75 4.18 2.92 1nvtA1 ILE 92 HB -0.14 0.05 0.14 -0.04 1.89 1.89 1nvtA1 ILE 92 HG12 -0.24 0.03 0.00 -0.04 1.49 1.24 1nvtA1 ILE 92 HG13 -0.23 0.17 0.14 -0.04 1.21 1.25 1nvtA1 ILE 92 HG23 -0.06 -0.05 -0.11 -0.04 0.93 0.67 1nvtA1 ILE 92 HD13 0.01 -0.05 0.04 -0.04 0.88 0.83 1nvtA1 GLY 93 H -0.16 0.40 -0.53 -0.55 8.43 7.59 1nvtA1 GLY 93 HA2 -0.07 0.05 0.21 -0.51 4.01 3.69 1nvtA1 GLY 93 HA3 -0.08 0.06 0.45 -0.51 4.01 3.93 1nvtA1 ALA 94 H -0.06 0.26 -0.12 -0.55 8.40 7.94 1nvtA1 ALA 94 HA 0.00 0.23 0.65 -0.75 4.34 4.47 1nvtA1 ALA 94 HB3 0.01 -0.02 -0.23 -0.04 1.41 1.13 1nvtA1 VAL 95 H 0.04 0.71 0.28 -0.55 8.24 8.71 1nvtA1 VAL 95 HA 0.05 0.19 0.97 -0.75 4.13 4.59 1nvtA1 VAL 95 HB 0.06 0.03 0.09 -0.04 2.12 2.26 1nvtA1 VAL 95 HG13 0.11 0.01 -0.05 -0.04 0.97 0.98 1nvtA1 VAL 95 HG23 0.01 0.00 -0.17 -0.04 0.95 0.75 1nvtA1 ASN 96 H 0.11 0.35 0.48 -0.55 8.53 8.92 1nvtA1 ASN 96 HA 0.13 0.28 1.04 -0.75 4.76 5.46 1nvtA1 ASN 96 HB2 0.12 0.14 0.26 -0.04 2.88 3.37 1nvtA1 ASN 96 HB3 0.09 -0.03 -0.02 -0.04 2.79 2.79 1nvtA1 ASN 96 HD21 0.09 -0.02 -0.06 -0.04 7.03 7.00 1nvtA1 ASN 96 HD22 0.11 0.08 0.03 -0.04 7.74 7.92 1nvtA1 THR 97 H 0.17 0.34 0.26 -0.55 8.28 8.51 1nvtA1 THR 97 HA 0.33 0.30 0.96 -0.75 4.39 5.22 1nvtA1 THR 97 HB 0.13 -0.19 -0.09 -0.04 4.32 4.13 1nvtA1 THR 97 HG23 -0.09 0.04 -0.15 -0.04 1.22 0.98 1nvtA1 ILE 98 H 0.53 0.78 0.35 -0.55 8.25 9.36 1nvtA1 ILE 98 HA 0.33 0.34 1.10 -0.75 4.18 5.20 1nvtA1 ILE 98 HB 0.45 -0.10 -0.05 -0.04 1.89 2.14 1nvtA1 ILE 98 HG12 0.17 0.07 -0.18 -0.04 1.49 1.51 1nvtA1 ILE 98 HG13 0.24 -0.18 -0.67 -0.04 1.21 0.56 1nvtA1 ILE 98 HG23 0.25 0.03 -0.27 -0.04 0.93 0.90 1nvtA1 ILE 98 HD13 0.14 -0.00 -0.25 -0.04 0.88 0.72 1nvtA1 LYS 99 H 0.32 0.56 0.32 -0.55 8.42 9.07 1nvtA1 LYS 99 HA 0.34 0.25 1.03 -0.75 4.32 5.18 1nvtA1 LYS 99 HB2 0.33 -0.11 -0.14 -0.04 1.87 1.90 1nvtA1 LYS 99 HB3 0.34 -0.07 0.07 -0.04 1.79 2.09 1nvtA1 LYS 99 HG2 0.36 0.02 0.02 -0.04 1.46 1.82 1nvtA1 LYS 99 HG3 0.14 0.12 -0.08 -0.04 1.46 1.60 1nvtA1 LYS 99 HD2 0.16 -0.15 -0.29 -0.04 1.69 1.37 1nvtA1 LYS 99 HD3 0.15 0.19 -0.09 -0.04 1.68 1.89 1nvtA1 LYS 99 HE2 0.10 -0.07 -0.02 -0.04 2.99 2.96 1nvtA1 LYS 99 HE3 0.10 -0.07 -0.05 -0.04 2.99 2.92 1nvtA1 ILE 100 H 0.11 0.84 0.31 -0.55 8.25 8.96 1nvtA1 ILE 100 HA 0.09 0.18 1.04 -0.75 4.18 4.74 1nvtA1 ILE 100 HB 0.01 0.23 0.06 -0.04 1.89 2.15 1nvtA1 ILE 100 HG12 0.11 -0.08 -0.18 -0.04 1.49 1.31 1nvtA1 ILE 100 HG13 0.11 -0.11 -0.37 -0.04 1.21 0.80 1nvtA1 ILE 100 HG23 0.04 -0.04 -0.30 -0.04 0.93 0.59 1nvtA1 ILE 100 HD13 0.10 0.02 -0.21 -0.04 0.88 0.75 1nvtA1 GLU 101 H 0.07 0.70 0.20 -0.55 8.60 9.02 1nvtA1 GLU 101 HA 0.04 0.09 0.73 -0.75 4.29 4.41 1nvtA1 GLU 101 HB2 0.08 0.10 -0.26 -0.04 2.09 1.98 1nvtA1 GLU 101 HB3 0.07 -0.03 0.04 -0.04 1.99 2.03 1nvtA1 GLU 101 HG2 0.05 -0.04 -0.14 -0.04 2.34 2.16 1nvtA1 GLU 101 HG3 0.05 0.02 0.09 -0.04 2.34 2.45 1nvtA1 ASP 102 H 0.03 0.21 0.14 -0.55 8.40 8.23 1nvtA1 ASP 102 HA 0.02 0.06 0.35 -0.75 4.63 4.31 1nvtA1 ASP 102 HB2 0.03 0.21 -0.20 -0.04 2.71 2.72 1nvtA1 ASP 102 HB3 0.02 -0.00 0.30 -0.04 2.70 2.97 1nvtA1 GLY 103 H 0.02 0.11 -0.12 -0.55 8.43 7.90 1nvtA1 GLY 103 HA2 0.02 0.02 0.24 -0.51 4.01 3.78 1nvtA1 GLY 103 HA3 0.02 0.10 0.35 -0.51 4.01 3.97 1nvtA1 LYS 104 H 0.04 0.25 -0.92 -0.55 8.42 7.24 1nvtA1 LYS 104 HA 0.03 0.14 0.88 -0.75 4.32 4.62 1nvtA1 LYS 104 HB2 0.04 0.23 0.08 -0.04 1.87 2.18 1nvtA1 LYS 104 HB3 0.03 -0.07 -0.12 -0.04 1.79 1.59 1nvtA1 LYS 104 HG2 0.02 -0.03 -0.04 -0.04 1.46 1.37 1nvtA1 LYS 104 HG3 0.02 -0.03 -0.01 -0.04 1.46 1.40 1nvtA1 LYS 104 HD2 0.02 -0.03 -0.43 -0.04 1.69 1.21 1nvtA1 LYS 104 HD3 0.02 0.10 -0.01 -0.04 1.68 1.75 1nvtA1 LYS 104 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1nvtA1 LYS 104 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.90 1nvtA1 ALA 105 H 0.04 0.17 0.17 -0.55 8.40 8.24 1nvtA1 ALA 105 HA 0.09 0.29 0.95 -0.75 4.34 4.91 1nvtA1 ALA 105 HB3 0.09 -0.01 0.05 -0.04 1.41 1.49 1nvtA1 ILE 106 H 0.10 0.82 0.37 -0.55 8.25 8.99 1nvtA1 ILE 106 HA -0.06 0.18 1.04 -0.75 4.18 4.58 1nvtA1 ILE 106 HB 0.06 0.03 0.09 -0.04 1.89 2.02 1nvtA1 ILE 106 HG12 -0.02 -0.03 -0.19 -0.04 1.49 1.20 1nvtA1 ILE 106 HG13 0.04 0.06 -0.25 -0.04 1.21 1.02 1nvtA1 ILE 106 HG23 -0.50 -0.01 -0.21 -0.04 0.93 0.17 1nvtA1 ILE 106 HD13 0.06 0.01 -0.08 -0.04 0.88 0.83 1nvtA1 GLY 107 H -0.16 0.55 0.34 -0.55 8.43 8.61 1nvtA1 GLY 107 HA2 0.03 0.22 0.94 -0.51 4.01 4.69 1nvtA1 GLY 107 HA3 -0.05 0.02 0.41 -0.51 4.01 3.87 1nvtA1 TYR 108 H 0.15 0.66 0.49 -0.55 8.29 9.04 1nvtA1 TYR 108 HA 0.01 0.06 0.83 -0.75 4.56 4.71 1nvtA1 TYR 108 HB2 0.00 0.01 -0.06 -0.04 3.06 2.98 1nvtA1 TYR 108 HB3 -0.01 -0.08 0.02 -0.04 2.98 2.87 1nvtA1 TYR 108 HD2 0.02 -0.02 -0.15 -0.04 7.15 6.96 1nvtA1 TYR 108 HE2 0.03 0.03 -0.08 -0.04 6.85 6.79 1nvtA1 ASN 109 H 0.15 0.29 0.06 -0.55 8.53 8.48 1nvtA1 ASN 109 HA 0.09 -0.06 0.80 -0.75 4.76 4.82 1nvtA1 ASN 109 HB2 0.04 0.28 0.06 -0.04 2.88 3.21 1nvtA1 ASN 109 HB3 0.03 0.04 0.06 -0.04 2.79 2.88 1nvtA1 ASN 109 HD21 0.03 -0.09 -0.08 -0.04 7.03 6.85 1nvtA1 ASN 109 HD22 0.02 0.86 0.03 -0.04 7.74 8.61 1nvtA1 THR 110 H 0.06 0.20 0.08 -0.55 8.28 8.07 1nvtA1 THR 110 HA 0.03 0.20 0.85 -0.75 4.39 4.71 1nvtA1 THR 110 HB -0.00 0.03 0.16 -0.04 4.32 4.46 1nvtA1 THR 110 HG23 -0.07 0.00 -0.17 -0.04 1.22 0.95 1nvtA1 ASP 111 H 0.06 0.09 -0.07 -0.55 8.40 7.93 1nvtA1 ASP 111 HA 0.07 0.10 0.38 -0.75 4.63 4.42 1nvtA1 ASP 111 HB2 0.06 0.03 0.02 -0.04 2.71 2.78 1nvtA1 ASP 111 HB3 0.07 0.04 -0.03 -0.04 2.70 2.74 1nvtA1 GLY 112 H 0.05 0.10 -0.37 -0.55 8.43 7.66 1nvtA1 GLY 112 HA2 0.06 0.13 0.12 -0.51 4.01 3.81 1nvtA1 GLY 112 HA3 0.06 0.15 0.18 -0.51 4.01 3.89 1nvtA1 ILE 113 H 0.03 0.11 -0.12 -0.55 8.25 7.72 1nvtA1 ILE 113 HA 0.01 0.10 0.32 -0.75 4.18 3.85 1nvtA1 ILE 113 HB 0.01 0.04 0.04 -0.04 1.89 1.94 1nvtA1 ILE 113 HG12 0.02 0.06 0.04 -0.04 1.49 1.57 1nvtA1 ILE 113 HG13 0.03 -0.07 0.12 -0.04 1.21 1.24 1nvtA1 ILE 113 HG23 -0.01 0.01 -0.04 -0.04 0.93 0.85 1nvtA1 ILE 113 HD13 0.01 0.01 0.02 -0.04 0.88 0.87 1nvtA1 GLY 114 H 0.04 0.58 -0.34 -0.55 8.43 8.16 1nvtA1 GLY 114 HA2 0.08 -0.01 0.17 -0.51 4.01 3.74 1nvtA1 GLY 114 HA3 0.08 0.08 0.20 -0.51 4.01 3.86 1nvtA1 ALA 115 H 0.05 0.52 -0.15 -0.55 8.40 8.27 1nvtA1 ALA 115 HA 0.05 -0.05 0.31 -0.75 4.34 3.90 1nvtA1 ALA 115 HB3 0.05 0.02 0.02 -0.04 1.41 1.47 1nvtA1 ARG 116 H 0.00 0.34 -0.55 -0.55 8.46 7.69 1nvtA1 ARG 116 HA -0.02 0.10 0.50 -0.75 4.34 4.16 1nvtA1 ARG 116 HB2 -0.00 0.02 0.00 -0.04 1.90 1.88 1nvtA1 ARG 116 HB3 -0.03 0.12 0.18 -0.04 1.80 2.04 1nvtA1 ARG 116 HG2 -0.05 -0.08 -0.30 -0.04 1.67 1.20 1nvtA1 ARG 116 HG3 -0.02 0.03 -0.02 -0.04 1.67 1.61 1nvtA1 ARG 116 HD2 -0.02 -0.03 -0.03 -0.04 3.22 3.10 1nvtA1 ARG 116 HD3 -0.02 -0.03 -0.05 -0.04 3.22 3.07 1nvtA1 MET 117 H -0.10 0.73 0.10 -0.55 8.47 8.66 1nvtA1 MET 117 HA -0.24 -0.06 0.32 -0.75 4.52 3.79 1nvtA1 MET 117 HB2 -0.38 0.07 0.05 -0.04 2.15 1.85 1nvtA1 MET 117 HB3 -0.72 -0.04 -0.00 -0.04 2.03 1.22 1nvtA1 MET 117 HG2 -0.13 -0.04 0.01 -0.04 2.63 2.43 1nvtA1 MET 117 HG3 -0.08 0.19 -0.06 -0.04 2.56 2.56 1nvtA1 MET 117 HE3 0.16 -0.02 -0.09 -0.04 2.10 2.11 1nvtA1 ALA 118 H -0.11 0.62 -0.39 -0.55 8.40 7.97 1nvtA1 ALA 118 HA -0.01 -0.03 0.18 -0.75 4.34 3.73 1nvtA1 ALA 118 HB3 0.08 0.02 -0.21 -0.04 1.41 1.26 1nvtA1 LEU 119 H -0.07 0.37 -0.69 -0.55 8.37 7.44 1nvtA1 LEU 119 HA -0.02 0.09 0.54 -0.75 4.35 4.21 1nvtA1 LEU 119 HB2 -0.03 0.14 0.20 -0.04 1.64 1.91 1nvtA1 LEU 119 HB3 -0.02 0.02 -0.09 -0.04 1.64 1.51 1nvtA1 LEU 119 HG 0.00 0.04 -0.06 -0.04 1.64 1.57 1nvtA1 LEU 119 HD13 -0.00 -0.02 -0.08 -0.04 0.93 0.79 1nvtA1 LEU 119 HD23 0.01 -0.01 -0.12 -0.04 0.89 0.73 1nvtA1 GLU 120 H -0.07 0.47 0.05 -0.55 8.60 8.51 1nvtA1 GLU 120 HA -0.04 0.34 0.10 -0.75 4.29 3.93 1nvtA1 GLU 120 HB2 -0.10 -0.06 -0.00 -0.04 2.09 1.88 1nvtA1 GLU 120 HB3 -0.06 -0.09 -0.24 -0.04 1.99 1.56 1nvtA1 GLU 120 HG2 -0.04 0.12 -0.11 -0.04 2.34 2.26 1nvtA1 GLU 120 HG3 -0.06 0.14 -0.09 -0.04 2.34 2.28 1nvtA1 GLU 121 H -0.18 0.35 -0.12 -0.55 8.60 8.11 1nvtA1 GLU 121 HA -0.06 -0.04 0.27 -0.75 4.29 3.69 1nvtA1 GLU 121 HB2 -0.22 0.18 -0.07 -0.04 2.09 1.93 1nvtA1 GLU 121 HB3 -0.02 -0.07 0.06 -0.04 1.99 1.91 1nvtA1 GLU 121 HG2 -0.36 -0.02 0.10 -0.04 2.34 2.02 1nvtA1 GLU 121 HG3 -0.69 -0.09 -0.04 -0.04 2.34 1.49 1nvtA1 GLU 122 H -0.05 0.51 -1.04 -0.55 8.60 7.48 1nvtA1 GLU 122 HA 0.00 0.08 0.95 -0.75 4.29 4.57 1nvtA1 GLU 122 HB2 0.01 -0.06 -0.06 -0.04 2.09 1.94 1nvtA1 GLU 122 HB3 -0.00 0.15 0.07 -0.04 1.99 2.17 1nvtA1 GLU 122 HG2 0.02 -0.03 -0.02 -0.04 2.34 2.27 1nvtA1 GLU 122 HG3 0.01 0.01 0.05 -0.04 2.34 2.36 1nvtA1 ILE 123 H -0.02 0.31 0.23 -0.55 8.25 8.22 1nvtA1 ILE 123 HA -0.01 0.11 0.76 -0.75 4.18 4.29 1nvtA1 ILE 123 HB -0.01 -0.03 0.16 -0.04 1.89 1.97 1nvtA1 ILE 123 HG12 -0.02 0.05 -0.29 -0.04 1.49 1.19 1nvtA1 ILE 123 HG13 -0.02 0.23 -0.35 -0.04 1.21 1.03 1nvtA1 ILE 123 HG23 -0.00 -0.02 -0.22 -0.04 0.93 0.65 1nvtA1 ILE 123 HD13 -0.01 -0.04 -0.11 -0.04 0.88 0.68 1nvtA1 GLY 124 H -0.02 0.69 0.23 -0.55 8.43 8.78 1nvtA1 GLY 124 HA2 -0.02 -0.08 0.32 -0.51 4.01 3.72 1nvtA1 GLY 124 HA3 -0.02 0.08 0.39 -0.51 4.01 3.96 1nvtA1 ARG 125 H -0.02 0.04 0.10 -0.55 8.46 8.03 1nvtA1 ARG 125 HA -0.02 -0.09 0.31 -0.75 4.34 3.78 1nvtA1 ARG 125 HB2 -0.02 -0.04 0.11 -0.04 1.90 1.92 1nvtA1 ARG 125 HB3 -0.01 0.05 0.03 -0.04 1.80 1.83 1nvtA1 ARG 125 HG2 -0.01 0.01 -0.09 -0.04 1.67 1.54 1nvtA1 ARG 125 HG3 -0.01 0.04 -0.24 -0.04 1.67 1.42 1nvtA1 ARG 125 HD2 -0.02 -0.05 0.00 -0.04 3.22 3.12 1nvtA1 ARG 125 HD3 -0.01 -0.02 -0.00 -0.04 3.22 3.14 1nvtA1 VAL 126 H -0.02 0.07 0.07 -0.55 8.24 7.81 1nvtA1 VAL 126 HA -0.01 0.27 0.94 -0.75 4.13 4.57 1nvtA1 VAL 126 HB -0.02 -0.12 0.11 -0.04 2.12 2.06 1nvtA1 VAL 126 HG13 -0.01 -0.01 -0.21 -0.04 0.97 0.70 1nvtA1 VAL 126 HG23 -0.02 0.05 -0.17 -0.04 0.95 0.77 1nvtA1 LYS 127 H -0.01 0.41 0.06 -0.55 8.42 8.32 1nvtA1 LYS 127 HA -0.01 0.19 0.65 -0.75 4.32 4.40 1nvtA1 LYS 127 HB2 -0.01 -0.07 -0.25 -0.04 1.87 1.50 1nvtA1 LYS 127 HB3 -0.01 -0.00 -0.06 -0.04 1.79 1.68 1nvtA1 LYS 127 HG2 -0.01 0.01 0.05 -0.04 1.46 1.48 1nvtA1 LYS 127 HG3 -0.01 0.04 0.18 -0.04 1.46 1.64 1nvtA1 LYS 127 HD2 -0.00 0.01 0.02 -0.04 1.69 1.68 1nvtA1 LYS 127 HD3 -0.00 -0.04 -0.03 -0.04 1.68 1.56 1nvtA1 LYS 127 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.93 1nvtA1 LYS 127 HE3 -0.00 -0.03 -0.02 -0.04 2.99 2.89 1nvtA1 ASP 128 H -0.01 0.91 0.39 -0.55 8.40 9.14 1nvtA1 ASP 128 HA -0.01 -0.02 0.45 -0.75 4.63 4.29 1nvtA1 ASP 128 HB2 -0.01 0.07 -0.04 -0.04 2.71 2.69 1nvtA1 ASP 128 HB3 -0.01 -0.03 0.14 -0.04 2.70 2.76 1nvtA1 LYS 129 H -0.02 0.12 0.20 -0.55 8.42 8.17 1nvtA1 LYS 129 HA -0.02 0.15 0.65 -0.75 4.32 4.35 1nvtA1 LYS 129 HB2 -0.02 -0.07 -0.23 -0.04 1.87 1.52 1nvtA1 LYS 129 HB3 -0.02 -0.04 -0.02 -0.04 1.79 1.67 1nvtA1 LYS 129 HG2 -0.01 0.09 0.21 -0.04 1.46 1.70 1nvtA1 LYS 129 HG3 -0.01 0.21 -0.27 -0.04 1.46 1.35 1nvtA1 LYS 129 HD2 -0.01 -0.04 -0.06 -0.04 1.69 1.55 1nvtA1 LYS 129 HD3 -0.01 -0.07 0.00 -0.04 1.68 1.56 1nvtA1 LYS 129 HE2 -0.01 -0.02 0.07 -0.04 2.99 2.98 1nvtA1 LYS 129 HE3 -0.01 0.04 0.05 -0.04 2.99 3.03 1nvtA1 ASN 130 H -0.02 0.18 0.21 -0.55 8.53 8.35 1nvtA1 ASN 130 HA -0.04 0.25 0.84 -0.75 4.76 5.06 1nvtA1 ASN 130 HB2 -0.02 -0.11 0.41 -0.04 2.88 3.11 1nvtA1 ASN 130 HB3 -0.04 -0.01 -0.01 -0.04 2.79 2.70 1nvtA1 ASN 130 HD21 -0.03 -0.06 0.00 -0.04 7.03 6.90 1nvtA1 ASN 130 HD22 -0.02 0.44 0.03 -0.04 7.74 8.15 1nvtA1 ILE 131 H -0.04 0.95 0.38 -0.55 8.25 9.00 1nvtA1 ILE 131 HA -0.03 0.28 1.17 -0.75 4.18 4.84 1nvtA1 ILE 131 HB -0.03 -0.00 -0.01 -0.04 1.89 1.80 1nvtA1 ILE 131 HG12 -0.02 0.02 -0.24 -0.04 1.49 1.21 1nvtA1 ILE 131 HG13 -0.02 -0.07 -0.59 -0.04 1.21 0.49 1nvtA1 ILE 131 HG23 -0.02 -0.02 -0.24 -0.04 0.93 0.62 1nvtA1 ILE 131 HD13 -0.02 0.00 -0.19 -0.04 0.88 0.64 1nvtA1 VAL 132 H -0.06 0.69 0.38 -0.55 8.24 8.70 1nvtA1 VAL 132 HA -0.15 0.15 1.02 -0.75 4.13 4.40 1nvtA1 VAL 132 HB -0.16 -0.04 0.11 -0.04 2.12 1.99 1nvtA1 VAL 132 HG13 -0.56 0.00 -0.21 -0.04 0.97 0.15 1nvtA1 VAL 132 HG23 -0.11 0.01 -0.21 -0.04 0.95 0.60 1nvtA1 ILE 133 H -0.16 0.68 0.26 -0.55 8.25 8.48 1nvtA1 ILE 133 HA -0.06 0.18 1.06 -0.75 4.18 4.60 1nvtA1 ILE 133 HB -0.05 -0.00 0.11 -0.04 1.89 1.91 1nvtA1 ILE 133 HG12 -0.01 0.01 -0.17 -0.04 1.49 1.27 1nvtA1 ILE 133 HG13 -0.05 0.00 -0.34 -0.04 1.21 0.79 1nvtA1 ILE 133 HG23 0.02 0.01 -0.20 -0.04 0.93 0.71 1nvtA1 ILE 133 HD13 -0.01 0.01 -0.17 -0.04 0.88 0.67 1nvtA1 TYR 134 H 0.06 0.58 0.31 -0.55 8.29 8.69 1nvtA1 TYR 134 HA 0.01 0.22 0.75 -0.75 4.56 4.79 1nvtA1 TYR 134 HB2 0.01 -0.11 0.26 -0.04 3.06 3.18 1nvtA1 TYR 134 HB3 0.01 -0.08 0.04 -0.04 2.98 2.91 1nvtA1 TYR 134 HD2 0.01 -0.05 -0.14 -0.04 7.15 6.93 1nvtA1 TYR 134 HE2 0.00 0.06 -0.11 -0.04 6.85 6.76 1nvtA1 GLY 135 H 0.10 0.77 0.41 -0.55 8.43 9.17 1nvtA1 GLY 135 HA2 0.07 -0.13 0.39 -0.51 4.01 3.83 1nvtA1 GLY 135 HA3 0.07 0.18 0.79 -0.51 4.01 4.54 1nvtA1 ALA 136 H 0.04 -0.05 0.21 -0.55 8.40 8.05 1nvtA1 ALA 136 HA 0.04 0.24 0.56 -0.75 4.34 4.42 1nvtA1 ALA 136 HB3 0.03 0.03 -0.15 -0.04 1.41 1.28 1nvtA1 GLY 137 H 0.04 -0.04 0.17 -0.55 8.43 8.05 1nvtA1 GLY 137 HA2 0.03 0.23 0.52 -0.51 4.01 4.28 1nvtA1 GLY 137 HA3 0.03 -0.01 0.44 -0.51 4.01 3.96 1nvtA1 GLY 138 H 0.03 0.16 0.15 -0.55 8.43 8.22 1nvtA1 GLY 138 HA2 0.05 0.20 0.35 -0.51 4.01 4.10 1nvtA1 GLY 138 HA3 0.04 0.06 0.31 -0.51 4.01 3.91 1nvtA1 ALA 139 H 0.04 0.06 -0.17 -0.55 8.40 7.78 1nvtA1 ALA 139 HA 0.06 0.10 0.42 -0.75 4.34 4.17 1nvtA1 ALA 139 HB3 0.04 0.03 0.03 -0.04 1.41 1.47 1nvtA1 ALA 140 H 0.05 0.03 -0.20 -0.55 8.40 7.74 1nvtA1 ALA 140 HA 0.05 0.06 0.22 -0.75 4.34 3.91 1nvtA1 ALA 140 HB3 0.05 0.03 -0.29 -0.04 1.41 1.16 1nvtA1 ARG 141 H 0.07 0.33 -0.64 -0.55 8.46 7.67 1nvtA1 ARG 141 HA 0.15 0.07 0.34 -0.75 4.34 4.15 1nvtA1 ARG 141 HB2 0.10 0.13 -0.04 -0.04 1.90 2.04 1nvtA1 ARG 141 HB3 0.09 0.02 0.06 -0.04 1.80 1.93 1nvtA1 ARG 141 HG2 0.22 -0.02 -0.20 -0.04 1.67 1.62 1nvtA1 ARG 141 HG3 0.28 -0.01 -0.02 -0.04 1.67 1.89 1nvtA1 ARG 141 HD2 0.09 -0.06 -0.05 -0.04 3.22 3.16 1nvtA1 ARG 141 HD3 0.05 -0.09 -0.04 -0.04 3.22 3.10 1nvtA1 ALA 142 H 0.09 0.44 -0.10 -0.55 8.40 8.29 1nvtA1 ALA 142 HA 0.11 0.07 0.38 -0.75 4.34 4.14 1nvtA1 ALA 142 HB3 0.06 -0.03 -0.03 -0.04 1.41 1.38 1nvtA1 VAL 143 H 0.08 0.53 -0.20 -0.55 8.24 8.10 1nvtA1 VAL 143 HA 0.06 0.03 0.32 -0.75 4.13 3.78 1nvtA1 VAL 143 HB 0.05 0.05 0.02 -0.04 2.12 2.20 1nvtA1 VAL 143 HG13 0.03 0.00 -0.23 -0.04 0.97 0.73 1nvtA1 VAL 143 HG23 0.05 0.05 -0.07 -0.04 0.95 0.94 1nvtA1 ALA 144 H 0.07 0.62 -0.20 -0.55 8.40 8.33 1nvtA1 ALA 144 HA -0.00 -0.01 0.29 -0.75 4.34 3.86 1nvtA1 ALA 144 HB3 -0.01 0.02 0.03 -0.04 1.41 1.41 1nvtA1 PHE 145 H 0.25 0.59 -0.16 -0.55 8.34 8.47 1nvtA1 PHE 145 HA 0.02 0.04 0.28 -0.75 4.62 4.21 1nvtA1 PHE 145 HB2 0.02 0.10 0.11 -0.04 3.15 3.34 1nvtA1 PHE 145 HB3 0.02 -0.06 -0.05 -0.04 3.06 2.93 1nvtA1 PHE 145 HD2 0.02 0.08 -0.02 -0.04 7.28 7.32 1nvtA1 PHE 145 HE2 0.02 -0.02 -0.08 -0.04 7.38 7.27 1nvtA1 PHE 145 HZ 0.02 0.01 -0.16 -0.04 7.32 7.14 1nvtA1 GLU 146 H 0.12 0.33 -0.66 -0.55 8.60 7.84 1nvtA1 GLU 146 HA 0.08 0.12 0.75 -0.75 4.29 4.49 1nvtA1 GLU 146 HB2 0.07 -0.13 -0.03 -0.04 2.09 1.96 1nvtA1 GLU 146 HB3 0.06 0.15 0.10 -0.04 1.99 2.26 1nvtA1 GLU 146 HG2 0.03 -0.01 -0.37 -0.04 2.34 1.95 1nvtA1 GLU 146 HG3 0.03 0.04 -0.31 -0.04 2.34 2.05 1nvtA1 LEU 147 H 0.03 0.68 0.14 -0.55 8.37 8.67 1nvtA1 LEU 147 HA 0.01 0.07 0.44 -0.75 4.35 4.12 1nvtA1 LEU 147 HB2 -0.00 0.03 -0.07 -0.04 1.64 1.56 1nvtA1 LEU 147 HB3 -0.01 -0.01 -0.05 -0.04 1.64 1.53 1nvtA1 LEU 147 HG 0.02 0.05 -0.06 -0.04 1.64 1.60 1nvtA1 LEU 147 HD13 0.00 -0.01 -0.17 -0.04 0.93 0.71 1nvtA1 LEU 147 HD23 -0.00 -0.00 -0.11 -0.04 0.89 0.74 1nvtA1 ALA 148 H -0.00 0.45 -0.40 -0.55 8.40 7.89 1nvtA1 ALA 148 HA -0.03 0.20 0.57 -0.75 4.34 4.33 1nvtA1 ALA 148 HB3 -0.08 -0.02 -0.04 -0.04 1.41 1.24 1nvtA1 LYS 149 H 0.01 0.27 -0.44 -0.55 8.42 7.71 1nvtA1 LYS 149 HA 0.02 0.10 0.38 -0.75 4.32 4.06 1nvtA1 LYS 149 HB2 0.02 0.08 0.10 -0.04 1.87 2.03 1nvtA1 LYS 149 HB3 0.02 -0.06 0.05 -0.04 1.79 1.76 1nvtA1 LYS 149 HG2 0.06 -0.02 0.09 -0.04 1.46 1.55 1nvtA1 LYS 149 HG3 0.06 0.18 0.18 -0.04 1.46 1.83 1nvtA1 LYS 149 HD2 0.04 0.00 0.11 -0.04 1.69 1.80 1nvtA1 LYS 149 HD3 0.04 -0.06 0.05 -0.04 1.68 1.67 1nvtA1 LYS 149 HE2 0.08 0.01 0.05 -0.04 2.99 3.08 1nvtA1 LYS 149 HE3 0.09 0.07 0.07 -0.04 2.99 3.17 1nvtA1 ASP 150 H -0.00 0.13 -0.40 -0.55 8.40 7.58 1nvtA1 ASP 150 HA -0.00 0.20 0.72 -0.75 4.63 4.79 1nvtA1 ASP 150 HB2 -0.00 -0.11 0.23 -0.04 2.71 2.78 1nvtA1 ASP 150 HB3 0.00 0.05 -0.15 -0.04 2.70 2.57 1nvtA1 ASN 151 H -0.01 0.28 -0.03 -0.55 8.53 8.22 1nvtA1 ASN 151 HA -0.02 -0.07 0.91 -0.75 4.76 4.83 1nvtA1 ASN 151 HB2 -0.02 0.55 0.07 -0.04 2.88 3.45 1nvtA1 ASN 151 HB3 -0.02 0.08 -0.01 -0.04 2.79 2.80 1nvtA1 ASN 151 HD21 -0.01 0.20 -0.53 -0.04 7.03 6.65 1nvtA1 ASN 151 HD22 -0.01 0.04 -0.13 -0.04 7.74 7.60 1nvtA1 ASN 152 H -0.03 0.46 0.35 -0.55 8.53 8.77 1nvtA1 ASN 152 HA -0.04 0.27 0.92 -0.75 4.76 5.15 1nvtA1 ASN 152 HB2 -0.04 0.00 0.24 -0.04 2.88 3.04 1nvtA1 ASN 152 HB3 -0.05 0.06 0.10 -0.04 2.79 2.86 1nvtA1 ASN 152 HD21 -0.03 -0.04 -0.05 -0.04 7.03 6.87 1nvtA1 ASN 152 HD22 -0.03 -0.03 -0.06 -0.04 7.74 7.58 1nvtA1 ILE 153 H -0.06 0.59 0.41 -0.55 8.25 8.64 1nvtA1 ILE 153 HA -0.06 0.43 1.19 -0.75 4.18 4.99 1nvtA1 ILE 153 HB -0.05 -0.10 -0.05 -0.04 1.89 1.65 1nvtA1 ILE 153 HG12 -0.06 0.15 0.14 -0.04 1.49 1.68 1nvtA1 ILE 153 HG13 -0.06 -0.08 -0.08 -0.04 1.21 0.96 1nvtA1 ILE 153 HG23 -0.04 0.02 -0.39 -0.04 0.93 0.48 1nvtA1 ILE 153 HD13 -0.07 -0.01 -0.09 -0.04 0.88 0.66 1nvtA1 ILE 154 H -0.09 0.53 0.35 -0.55 8.25 8.50 1nvtA1 ILE 154 HA -0.10 0.23 0.83 -0.75 4.18 4.39 1nvtA1 ILE 154 HB -0.12 -0.06 0.03 -0.04 1.89 1.70 1nvtA1 ILE 154 HG12 -0.12 0.02 -0.20 -0.04 1.49 1.14 1nvtA1 ILE 154 HG13 -0.09 0.03 -0.49 -0.04 1.21 0.61 1nvtA1 ILE 154 HG23 -0.11 -0.03 -0.44 -0.04 0.93 0.31 1nvtA1 ILE 154 HD13 -0.09 -0.00 -0.18 -0.04 0.88 0.56 1nvtA1 ILE 155 H -0.03 0.75 0.19 -0.55 8.25 8.61 1nvtA1 ILE 155 HA -0.05 0.21 0.83 -0.75 4.18 4.41 1nvtA1 ILE 155 HB 0.05 -0.01 0.27 -0.04 1.89 2.17 1nvtA1 ILE 155 HG12 -0.01 0.00 -0.04 -0.04 1.49 1.40 1nvtA1 ILE 155 HG13 -0.02 0.03 -0.06 -0.04 1.21 1.11 1nvtA1 ILE 155 HG23 0.03 -0.00 -0.06 -0.04 0.93 0.85 1nvtA1 ILE 155 HD13 -0.00 -0.01 -0.11 -0.04 0.88 0.71 1nvtA1 ALA 156 H -0.12 0.54 0.25 -0.55 8.40 8.53 1nvtA1 ALA 156 HA 0.03 0.29 0.74 -0.75 4.34 4.65 1nvtA1 ALA 156 HB3 -0.10 0.00 -0.18 -0.04 1.41 1.08 1nvtA1 ASN 157 H 0.08 0.57 0.25 -0.55 8.53 8.88 1nvtA1 ASN 157 HA 0.09 0.05 0.69 -0.75 4.76 4.83 1nvtA1 ASN 157 HB2 0.05 0.20 -0.53 -0.04 2.88 2.55 1nvtA1 ASN 157 HB3 0.04 0.03 -0.28 -0.04 2.79 2.53 1nvtA1 ASN 157 HD21 0.02 -0.00 0.01 -0.04 7.03 7.02 1nvtA1 ASN 157 HD22 0.02 0.26 -0.06 -0.04 7.74 7.92 1nvtA1 ARG 158 H 0.05 0.13 0.12 -0.55 8.46 8.20 1nvtA1 ARG 158 HA 0.04 0.07 0.48 -0.75 4.34 4.18 1nvtA1 ARG 158 HB2 0.03 0.04 0.14 -0.04 1.90 2.07 1nvtA1 ARG 158 HB3 0.02 -0.07 0.18 -0.04 1.80 1.89 1nvtA1 ARG 158 HG2 0.01 0.00 -0.21 -0.04 1.67 1.44 1nvtA1 ARG 158 HG3 0.02 0.03 0.05 -0.04 1.67 1.72 1nvtA1 ARG 158 HD2 0.01 0.04 -0.00 -0.04 3.22 3.23 1nvtA1 ARG 158 HD3 0.01 0.03 0.03 -0.04 3.22 3.24 1nvtA1 THR 159 H 0.02 0.08 -0.08 -0.55 8.28 7.75 1nvtA1 THR 159 HA 0.01 0.21 0.79 -0.75 4.39 4.65 1nvtA1 THR 159 HB -0.00 0.02 0.07 -0.04 4.32 4.38 1nvtA1 THR 159 HG23 0.01 0.03 -0.01 -0.04 1.22 1.21 1nvtA1 VAL 160 H 0.02 0.32 0.06 -0.55 8.24 8.08 1nvtA1 VAL 160 HA 0.02 0.11 0.24 -0.75 4.13 3.75 1nvtA1 VAL 160 HB 0.03 0.03 -0.05 -0.04 2.12 2.09 1nvtA1 VAL 160 HG13 0.08 0.05 -0.03 -0.04 0.97 1.02 1nvtA1 VAL 160 HG23 0.00 0.03 0.00 -0.04 0.95 0.94 1nvtA1 GLU 161 H -0.04 0.12 -0.19 -0.55 8.60 7.94 1nvtA1 GLU 161 HA -0.12 0.08 0.33 -0.75 4.29 3.82 1nvtA1 GLU 161 HB2 -0.03 0.01 -0.03 -0.04 2.09 2.00 1nvtA1 GLU 161 HB3 -0.05 0.08 0.04 -0.04 1.99 2.03 1nvtA1 GLU 161 HG2 -0.02 -0.14 0.05 -0.04 2.34 2.18 1nvtA1 GLU 161 HG3 -0.02 0.07 0.02 -0.04 2.34 2.37 1nvtA1 LYS 162 H -0.03 0.21 -0.37 -0.55 8.42 7.67 1nvtA1 LYS 162 HA -0.02 0.07 0.39 -0.75 4.32 4.01 1nvtA1 LYS 162 HB2 -0.00 0.10 0.12 -0.04 1.87 2.04 1nvtA1 LYS 162 HB3 0.01 0.00 -0.09 -0.04 1.79 1.66 1nvtA1 LYS 162 HG2 -0.00 0.02 0.01 -0.04 1.46 1.45 1nvtA1 LYS 162 HG3 0.00 -0.04 0.01 -0.04 1.46 1.39 1nvtA1 LYS 162 HD2 0.02 0.10 -0.02 -0.04 1.69 1.74 1nvtA1 LYS 162 HD3 0.01 0.03 -0.01 -0.04 1.68 1.67 1nvtA1 LYS 162 HE2 0.02 -0.09 -0.08 -0.04 2.99 2.79 1nvtA1 LYS 162 HE3 0.02 0.01 -0.19 -0.04 2.99 2.79 1nvtA1 ALA 163 H -0.04 0.19 -0.15 -0.55 8.40 7.86 1nvtA1 ALA 163 HA 0.02 0.05 0.39 -0.75 4.34 4.05 1nvtA1 ALA 163 HB3 0.05 0.03 0.10 -0.04 1.41 1.55 1nvtA1 GLU 164 H -0.33 0.69 -0.02 -0.55 8.60 8.41 1nvtA1 GLU 164 HA -0.59 0.02 0.33 -0.75 4.29 3.30 1nvtA1 GLU 164 HB2 -1.15 -0.05 0.02 -0.04 2.09 0.86 1nvtA1 GLU 164 HB3 -0.36 0.08 0.10 -0.04 1.99 1.77 1nvtA1 GLU 164 HG2 -0.14 0.01 -0.21 -0.04 2.34 1.96 1nvtA1 GLU 164 HG3 -0.40 -0.01 -0.01 -0.04 2.34 1.89 1nvtA1 ALA 165 H -0.11 0.56 -0.13 -0.55 8.40 8.17 1nvtA1 ALA 165 HA -0.04 -0.00 0.38 -0.75 4.34 3.92 1nvtA1 ALA 165 HB3 -0.03 0.02 0.10 -0.04 1.41 1.46 1nvtA1 LEU 166 H 0.01 0.47 -0.22 -0.55 8.37 8.08 1nvtA1 LEU 166 HA 0.05 0.04 0.48 -0.75 4.35 4.16 1nvtA1 LEU 166 HB2 0.04 0.02 0.13 -0.04 1.64 1.80 1nvtA1 LEU 166 HB3 0.03 0.09 0.17 -0.04 1.64 1.89 1nvtA1 LEU 166 HG -0.01 0.00 -0.21 -0.04 1.64 1.39 1nvtA1 LEU 166 HD13 0.13 -0.01 0.02 -0.04 0.93 1.04 1nvtA1 LEU 166 HD23 0.05 0.01 -0.10 -0.04 0.89 0.82 1nvtA1 ALA 167 H 0.09 0.59 -0.05 -0.55 8.40 8.49 1nvtA1 ALA 167 HA 0.05 0.01 0.35 -0.75 4.34 4.00 1nvtA1 ALA 167 HB3 0.25 0.06 -0.11 -0.04 1.41 1.57 1nvtA1 LYS 168 H 0.17 0.50 -0.25 -0.55 8.42 8.28 1nvtA1 LYS 168 HA 0.03 0.01 0.47 -0.75 4.32 4.07 1nvtA1 LYS 168 HB2 -0.05 0.13 0.13 -0.04 1.87 2.04 1nvtA1 LYS 168 HB3 -0.16 -0.05 -0.00 -0.04 1.79 1.54 1nvtA1 LYS 168 HG2 -1.00 -0.06 0.02 -0.04 1.46 0.38 1nvtA1 LYS 168 HG3 -0.11 0.10 0.02 -0.04 1.46 1.43 1nvtA1 LYS 168 HD2 -0.23 -0.06 -0.05 -0.04 1.69 1.30 1nvtA1 LYS 168 HD3 -0.12 0.00 -0.12 -0.04 1.68 1.39 1nvtA1 LYS 168 HE2 -0.15 0.04 -0.02 -0.04 2.99 2.82 1nvtA1 LYS 168 HE3 -0.28 -0.02 -0.01 -0.04 2.99 2.64 1nvtA1 GLU 169 H 0.03 0.45 -0.13 -0.55 8.60 8.41 1nvtA1 GLU 169 HA 0.04 -0.01 0.43 -0.75 4.29 4.00 1nvtA1 GLU 169 HB2 0.06 0.11 0.19 -0.04 2.09 2.41 1nvtA1 GLU 169 HB3 0.11 0.08 0.08 -0.04 1.99 2.22 1nvtA1 GLU 169 HG2 0.22 -0.02 0.05 -0.04 2.34 2.55 1nvtA1 GLU 169 HG3 0.09 -0.05 0.07 -0.04 2.34 2.41 1nvtA1 ILE 170 H -0.09 0.45 -0.27 -0.55 8.25 7.79 1nvtA1 ILE 170 HA -0.51 0.05 0.41 -0.75 4.18 3.37 1nvtA1 ILE 170 HB -0.17 0.07 0.08 -0.04 1.89 1.83 1nvtA1 ILE 170 HG12 -1.57 -0.04 -0.09 -0.04 1.49 -0.26 1nvtA1 ILE 170 HG13 -0.39 0.26 0.03 -0.04 1.21 1.07 1nvtA1 ILE 170 HG23 -0.30 0.00 -0.24 -0.04 0.93 0.36 1nvtA1 ILE 170 HD13 -0.23 -0.03 -0.20 -0.04 0.88 0.38 1nvtA1 ALA 171 H 0.02 0.58 -0.04 -0.55 8.40 8.42 1nvtA1 ALA 171 HA 0.02 0.00 0.26 -0.75 4.34 3.86 1nvtA1 ALA 171 HB3 0.15 0.06 0.03 -0.04 1.41 1.61 1nvtA1 GLU 172 H 0.02 0.54 -0.28 -0.55 8.60 8.32 1nvtA1 GLU 172 HA 0.01 -0.01 0.43 -0.75 4.29 3.97 1nvtA1 GLU 172 HB2 -0.01 0.06 0.16 -0.04 2.09 2.25 1nvtA1 GLU 172 HB3 0.02 0.02 0.22 -0.04 1.99 2.21 1nvtA1 GLU 172 HG2 0.00 -0.05 0.02 -0.04 2.34 2.27 1nvtA1 GLU 172 HG3 -0.00 -0.06 0.01 -0.04 2.34 2.25 1nvtA1 LYS 173 H 0.06 0.52 0.06 -0.55 8.42 8.52 1nvtA1 LYS 173 HA 0.07 -0.03 0.36 -0.75 4.32 3.97 1nvtA1 LYS 173 HB2 0.24 0.15 0.19 -0.04 1.87 2.42 1nvtA1 LYS 173 HB3 0.21 -0.07 0.01 -0.04 1.79 1.90 1nvtA1 LYS 173 HG2 0.09 -0.07 0.08 -0.04 1.46 1.52 1nvtA1 LYS 173 HG3 0.12 -0.01 0.15 -0.04 1.46 1.68 1nvtA1 LYS 173 HD2 0.38 0.02 0.02 -0.04 1.69 2.07 1nvtA1 LYS 173 HD3 0.15 -0.05 0.05 -0.04 1.68 1.78 1nvtA1 LYS 173 HE2 0.05 -0.06 0.03 -0.04 2.99 2.97 1nvtA1 LYS 173 HE3 0.09 -0.07 0.04 -0.04 2.99 3.00 1nvtA1 LEU 174 H 0.03 0.69 -0.25 -0.55 8.37 8.29 1nvtA1 LEU 174 HA 0.06 0.07 0.73 -0.75 4.35 4.46 1nvtA1 LEU 174 HB2 -0.01 0.08 -0.12 -0.04 1.64 1.55 1nvtA1 LEU 174 HB3 0.02 -0.02 0.04 -0.04 1.64 1.64 1nvtA1 LEU 174 HG 0.02 -0.02 -0.03 -0.04 1.64 1.57 1nvtA1 LEU 174 HD13 -0.01 0.01 -0.15 -0.04 0.93 0.74 1nvtA1 LEU 174 HD23 0.16 -0.01 -0.09 -0.04 0.89 0.91 1nvtA1 ASN 175 H 0.03 0.39 -0.40 -0.55 8.53 7.99 1nvtA1 ASN 175 HA 0.02 0.03 0.49 -0.75 4.76 4.54 1nvtA1 ASN 175 HB2 0.02 -0.02 0.01 -0.04 2.88 2.85 1nvtA1 ASN 175 HB3 0.02 0.14 -0.09 -0.04 2.79 2.82 1nvtA1 ASN 175 HD21 0.01 -0.10 -0.02 -0.04 7.03 6.88 1nvtA1 ASN 175 HD22 0.01 0.02 0.03 -0.04 7.74 7.77 1nvtA1 LYS 176 H 0.03 0.57 0.27 -0.55 8.42 8.73 1nvtA1 LYS 176 HA 0.01 0.16 0.79 -0.75 4.32 4.53 1nvtA1 LYS 176 HB2 0.01 -0.04 -0.09 -0.04 1.87 1.70 1nvtA1 LYS 176 HB3 0.01 -0.11 0.01 -0.04 1.79 1.66 1nvtA1 LYS 176 HG2 -0.01 0.08 -0.07 -0.04 1.46 1.42 1nvtA1 LYS 176 HG3 -0.00 -0.05 0.04 -0.04 1.46 1.41 1nvtA1 LYS 176 HD2 0.01 0.37 -0.95 -0.04 1.69 1.08 1nvtA1 LYS 176 HD3 -0.00 -0.15 -0.49 -0.04 1.68 1.00 1nvtA1 LYS 176 HE2 0.01 0.01 0.02 -0.04 2.99 2.99 1nvtA1 LYS 176 HE3 -0.00 0.19 -0.01 -0.04 2.99 3.12 1nvtA1 LYS 177 H 0.01 0.17 0.16 -0.55 8.42 8.20 1nvtA1 LYS 177 HA 0.06 0.10 0.60 -0.75 4.32 4.32 1nvtA1 LYS 177 HB2 0.00 -0.11 0.19 -0.04 1.87 1.91 1nvtA1 LYS 177 HB3 0.02 -0.01 -0.01 -0.04 1.79 1.75 1nvtA1 LYS 177 HG2 0.02 0.05 -0.01 -0.04 1.46 1.48 1nvtA1 LYS 177 HG3 0.01 0.05 0.06 -0.04 1.46 1.54 1nvtA1 LYS 177 HD2 -0.00 0.00 0.00 -0.04 1.69 1.65 1nvtA1 LYS 177 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 1nvtA1 LYS 177 HE2 0.00 0.04 -0.00 -0.04 2.99 2.99 1nvtA1 LYS 177 HE3 0.00 0.00 -0.01 -0.04 2.99 2.94 1nvtA1 PHE 178 H 0.20 0.17 0.19 -0.55 8.34 8.35 1nvtA1 PHE 178 HA -0.00 0.19 0.40 -0.75 4.62 4.46 1nvtA1 PHE 178 HB2 0.01 0.07 0.19 -0.04 3.15 3.38 1nvtA1 PHE 178 HB3 0.01 -0.18 0.25 -0.04 3.06 3.10 1nvtA1 PHE 178 HD2 0.04 0.01 -0.01 -0.04 7.28 7.27 1nvtA1 PHE 178 HE2 0.20 -0.05 -0.15 -0.04 7.38 7.33 1nvtA1 PHE 178 HZ 0.43 -0.06 -0.03 -0.04 7.32 7.62 1nvtA1 GLY 179 H 0.10 0.08 0.06 -0.55 8.43 8.12 1nvtA1 GLY 179 HA2 -0.50 0.06 0.26 -0.51 4.01 3.31 1nvtA1 GLY 179 HA3 -0.15 -0.02 0.33 -0.51 4.01 3.65 1nvtA1 GLU 180 H -0.09 0.16 -1.24 -0.55 8.60 6.89 1nvtA1 GLU 180 HA -0.10 0.21 0.97 -0.75 4.29 4.62 1nvtA1 GLU 180 HB2 -0.04 -0.04 -0.21 -0.04 2.09 1.76 1nvtA1 GLU 180 HB3 -0.03 -0.12 -0.01 -0.04 1.99 1.79 1nvtA1 GLU 180 HG2 -0.04 0.04 -0.25 -0.04 2.34 2.05 1nvtA1 GLU 180 HG3 -0.05 0.02 -0.05 -0.04 2.34 2.22 1nvtA1 GLU 181 H -0.04 0.25 0.20 -0.55 8.60 8.47 1nvtA1 GLU 181 HA -0.05 0.06 0.65 -0.75 4.29 4.20 1nvtA1 GLU 181 HB2 -0.02 -0.03 0.23 -0.04 2.09 2.24 1nvtA1 GLU 181 HB3 -0.03 0.13 0.08 -0.04 1.99 2.14 1nvtA1 GLU 181 HG2 -0.02 0.04 0.02 -0.04 2.34 2.34 1nvtA1 GLU 181 HG3 -0.02 -0.10 0.07 -0.04 2.34 2.24 1nvtA1 VAL 182 H -0.07 0.45 0.15 -0.55 8.24 8.23 1nvtA1 VAL 182 HA -0.07 0.23 1.04 -0.75 4.13 4.57 1nvtA1 VAL 182 HB 0.04 -0.06 0.19 -0.04 2.12 2.25 1nvtA1 VAL 182 HG13 -0.01 -0.03 0.01 -0.04 0.97 0.90 1nvtA1 VAL 182 HG23 -0.03 -0.02 -0.17 -0.04 0.95 0.69 1nvtA1 LYS 183 H -0.13 0.68 0.24 -0.55 8.42 8.65 1nvtA1 LYS 183 HA -0.44 0.14 0.82 -0.75 4.32 4.09 1nvtA1 LYS 183 HB2 -0.18 -0.03 -0.03 -0.04 1.87 1.60 1nvtA1 LYS 183 HB3 -0.32 -0.05 0.06 -0.04 1.79 1.44 1nvtA1 LYS 183 HG2 -0.29 -0.02 -0.39 -0.04 1.46 0.71 1nvtA1 LYS 183 HG3 -0.18 0.12 -0.44 -0.04 1.46 0.92 1nvtA1 LYS 183 HD2 -0.14 -0.05 -0.11 -0.04 1.69 1.34 1nvtA1 LYS 183 HD3 -0.20 -0.09 -0.04 -0.04 1.68 1.30 1nvtA1 LYS 183 HE2 -0.15 0.43 0.12 -0.04 2.99 3.35 1nvtA1 LYS 183 HE3 -0.11 0.23 0.03 -0.04 2.99 3.10 1nvtA1 PHE 184 H -0.61 0.26 0.20 -0.55 8.34 7.64 1nvtA1 PHE 184 HA -0.07 0.30 0.80 -0.75 4.62 4.89 1nvtA1 PHE 184 HB2 -0.01 -0.07 -0.11 -0.04 3.15 2.92 1nvtA1 PHE 184 HB3 -0.03 0.08 -0.26 -0.04 3.06 2.81 1nvtA1 PHE 184 HD2 -0.01 0.05 -0.28 -0.04 7.28 6.99 1nvtA1 PHE 184 HE2 0.20 -0.02 -0.06 -0.04 7.38 7.46 1nvtA1 PHE 184 HZ 0.08 0.00 -0.03 -0.04 7.32 7.33 1nvtA1 SER 185 H 0.21 0.55 0.35 -0.55 8.46 9.02 1nvtA1 SER 185 HA 0.18 0.02 0.41 -0.75 4.49 4.34 1nvtA1 SER 185 HB2 -0.01 -0.16 0.19 -0.04 3.95 3.93 1nvtA1 SER 185 HB3 -0.10 0.26 -0.08 -0.04 3.93 3.98 1nvtA1 GLY 186 H 0.07 0.12 0.18 -0.55 8.43 8.25 1nvtA1 GLY 186 HA2 0.08 0.34 0.74 -0.51 4.01 4.66 1nvtA1 GLY 186 HA3 0.06 0.03 0.44 -0.51 4.01 4.03 1nvtA1 LEU 187 H 0.07 0.22 0.08 -0.55 8.37 8.19 1nvtA1 LEU 187 HA 0.23 0.12 0.33 -0.75 4.35 4.28 1nvtA1 LEU 187 HB2 0.05 0.01 0.01 -0.04 1.64 1.68 1nvtA1 LEU 187 HB3 0.07 0.14 0.10 -0.04 1.64 1.90 1nvtA1 LEU 187 HG 0.09 -0.04 -0.38 -0.04 1.64 1.26 1nvtA1 LEU 187 HD13 0.03 -0.00 -0.01 -0.04 0.93 0.90 1nvtA1 LEU 187 HD23 0.19 -0.00 -0.17 -0.04 0.89 0.87 1nvtA1 ASP 188 H 0.06 -0.13 -0.66 -0.55 8.40 7.13 1nvtA1 ASP 188 HA 0.05 0.19 0.51 -0.75 4.63 4.62 1nvtA1 ASP 188 HB2 0.02 0.05 -0.06 -0.04 2.71 2.68 1nvtA1 ASP 188 HB3 0.03 0.01 0.01 -0.04 2.70 2.71 1nvtA1 VAL 189 H 0.05 0.16 -0.28 -0.55 8.24 7.62 1nvtA1 VAL 189 HA 0.00 -0.06 0.27 -0.75 4.13 3.59 1nvtA1 VAL 189 HB -0.01 -0.05 -0.02 -0.04 2.12 2.00 1nvtA1 VAL 189 HG13 -0.01 0.00 -0.27 -0.04 0.97 0.66 1nvtA1 VAL 189 HG23 -0.05 0.06 -0.11 -0.04 0.95 0.81 1nvtA1 ASP 190 H -0.00 0.05 0.14 -0.55 8.40 8.04 1nvtA1 ASP 190 HA 0.03 0.19 0.69 -0.75 4.63 4.78 1nvtA1 ASP 190 HB2 0.00 -0.01 0.07 -0.04 2.71 2.74 1nvtA1 ASP 190 HB3 0.00 0.03 0.08 -0.04 2.70 2.78 1nvtA1 LEU 191 H 0.02 0.19 0.08 -0.55 8.37 8.10 1nvtA1 LEU 191 HA -0.00 0.20 0.62 -0.75 4.35 4.42 1nvtA1 LEU 191 HB2 0.02 0.15 0.13 -0.04 1.64 1.91 1nvtA1 LEU 191 HB3 0.02 0.02 0.11 -0.04 1.64 1.75 1nvtA1 LEU 191 HG 0.06 -0.02 -0.06 -0.04 1.64 1.58 1nvtA1 LEU 191 HD13 0.09 0.03 -0.12 -0.04 0.93 0.89 1nvtA1 LEU 191 HD23 0.07 0.01 -0.31 -0.04 0.89 0.62 1nvtA1 ASP 192 H -0.01 0.15 -0.44 -0.55 8.40 7.56 1nvtA1 ASP 192 HA -0.00 0.10 0.59 -0.75 4.63 4.56 1nvtA1 ASP 192 HB2 -0.01 0.00 0.10 -0.04 2.71 2.76 1nvtA1 ASP 192 HB3 -0.01 0.04 -0.00 -0.04 2.70 2.69 1nvtA1 GLY 193 H -0.01 0.25 0.18 -0.55 8.43 8.30 1nvtA1 GLY 193 HA2 -0.01 0.02 0.28 -0.51 4.01 3.78 1nvtA1 GLY 193 HA3 -0.02 0.14 0.64 -0.51 4.01 4.27 1nvtA1 VAL 194 H -0.01 0.24 -0.51 -0.55 8.24 7.41 1nvtA1 VAL 194 HA -0.02 0.05 0.50 -0.75 4.13 3.90 1nvtA1 VAL 194 HB -0.00 0.07 0.03 -0.04 2.12 2.17 1nvtA1 VAL 194 HG13 -0.02 -0.01 -0.32 -0.04 0.97 0.58 1nvtA1 VAL 194 HG23 -0.03 -0.01 -0.25 -0.04 0.95 0.62 1nvtA1 ASP 195 H -0.02 0.26 0.37 -0.55 8.40 8.46 1nvtA1 ASP 195 HA -0.00 0.12 0.56 -0.75 4.63 4.55 1nvtA1 ASP 195 HB2 -0.01 0.01 0.19 -0.04 2.71 2.85 1nvtA1 ASP 195 HB3 -0.01 0.04 0.11 -0.04 2.70 2.80 1nvtA1 ILE 196 H -0.01 0.44 0.23 -0.55 8.25 8.36 1nvtA1 ILE 196 HA 0.01 0.20 1.00 -0.75 4.18 4.64 1nvtA1 ILE 196 HB -0.01 -0.10 -0.00 -0.04 1.89 1.74 1nvtA1 ILE 196 HG12 0.00 0.14 -0.13 -0.04 1.49 1.46 1nvtA1 ILE 196 HG13 -0.01 -0.17 -0.59 -0.04 1.21 0.41 1nvtA1 ILE 196 HG23 0.01 0.02 -0.08 -0.04 0.93 0.84 1nvtA1 ILE 196 HD13 -0.01 -0.00 -0.13 -0.04 0.88 0.70 1nvtA1 ILE 197 H 0.04 0.54 0.34 -0.55 8.25 8.62 1nvtA1 ILE 197 HA 0.00 0.24 1.11 -0.75 4.18 4.77 1nvtA1 ILE 197 HB 0.28 -0.05 -0.02 -0.04 1.89 2.06 1nvtA1 ILE 197 HG12 0.07 0.09 0.06 -0.04 1.49 1.67 1nvtA1 ILE 197 HG13 0.10 -0.08 0.01 -0.04 1.21 1.20 1nvtA1 ILE 197 HG23 0.08 0.00 -0.17 -0.04 0.93 0.80 1nvtA1 ILE 197 HD13 0.11 -0.01 -0.12 -0.04 0.88 0.82 1nvtA1 ILE 198 H 0.03 0.71 0.39 -0.55 8.25 8.83 1nvtA1 ILE 198 HA 0.07 0.41 1.09 -0.75 4.18 5.00 1nvtA1 ILE 198 HB 0.03 -0.05 0.10 -0.04 1.89 1.93 1nvtA1 ILE 198 HG12 0.03 0.04 -0.16 -0.04 1.49 1.36 1nvtA1 ILE 198 HG13 0.02 -0.03 -0.48 -0.04 1.21 0.68 1nvtA1 ILE 198 HG23 0.05 -0.03 -0.24 -0.04 0.93 0.67 1nvtA1 ILE 198 HD13 0.01 -0.00 -0.18 -0.04 0.88 0.67 1nvtA1 ASN 199 H 0.09 0.57 0.34 -0.55 8.53 8.99 1nvtA1 ASN 199 HA 0.19 0.08 0.85 -0.75 4.76 5.13 1nvtA1 ASN 199 HB2 0.04 0.07 0.10 -0.04 2.88 3.06 1nvtA1 ASN 199 HB3 0.04 -0.06 0.33 -0.04 2.79 3.06 1nvtA1 ASN 199 HD21 -0.01 0.11 0.03 -0.04 7.03 7.11 1nvtA1 ASN 199 HD22 -0.00 -0.04 0.08 -0.04 7.74 7.73 1nvtA1 ALA 200 H 0.11 0.78 0.32 -0.55 8.40 9.07 1nvtA1 ALA 200 HA 0.04 0.12 0.85 -0.75 4.34 4.60 1nvtA1 ALA 200 HB3 0.05 0.00 0.03 -0.04 1.41 1.45 1nvtA1 THR 201 H 0.04 0.18 -0.21 -0.55 8.28 7.74 1nvtA1 THR 201 HA 0.02 0.16 0.90 -0.75 4.39 4.72 1nvtA1 THR 201 HB 0.01 0.03 0.14 -0.04 4.32 4.46 1nvtA1 THR 201 HG23 0.07 0.00 -0.21 -0.04 1.22 1.04 1nvtA1 PRO 202 HA -0.03 0.14 0.54 -0.51 4.44 4.59 1nvtA1 PRO 202 HB2 -0.02 0.05 0.03 -0.04 2.28 2.31 1nvtA1 PRO 202 HB3 -0.03 0.08 0.11 -0.04 2.02 2.15 1nvtA1 PRO 202 HG2 -0.01 0.06 0.06 -0.04 2.03 2.11 1nvtA1 PRO 202 HG3 -0.02 0.03 -0.02 -0.04 2.03 1.99 1nvtA1 PRO 202 HD2 -0.00 0.12 0.18 -0.04 3.68 3.94 1nvtA1 PRO 202 HD3 0.00 0.08 0.24 -0.04 3.65 3.94 1nvtA1 ILE 203 H -0.01 -0.01 -0.44 -0.55 8.25 7.24 1nvtA1 ILE 203 HA -0.02 0.09 0.43 -0.75 4.18 3.93 1nvtA1 ILE 203 HB -0.04 -0.07 0.05 -0.04 1.89 1.79 1nvtA1 ILE 203 HG12 -0.02 0.06 -0.01 -0.04 1.49 1.48 1nvtA1 ILE 203 HG13 -0.02 -0.13 0.01 -0.04 1.21 1.03 1nvtA1 ILE 203 HG23 -0.03 0.02 -0.24 -0.04 0.93 0.63 1nvtA1 ILE 203 HD13 -0.04 0.02 -0.03 -0.04 0.88 0.80 1nvtA1 GLY 204 H -0.02 0.30 0.23 -0.55 8.43 8.40 1nvtA1 GLY 204 HA2 -0.00 0.10 0.44 -0.51 4.01 4.04 1nvtA1 GLY 204 HA3 -0.00 -0.03 0.78 -0.51 4.01 4.24 1nvtA1 MET 205 H -0.01 0.40 -0.27 -0.55 8.47 8.04 1nvtA1 MET 205 HA 0.03 0.13 0.50 -0.75 4.52 4.43 1nvtA1 MET 205 HB2 -0.03 -0.15 0.02 -0.04 2.15 1.96 1nvtA1 MET 205 HB3 -0.02 0.14 0.15 -0.04 2.03 2.26 1nvtA1 MET 205 HG2 0.02 0.32 -0.11 -0.04 2.63 2.82 1nvtA1 MET 205 HG3 -0.01 -0.07 0.11 -0.04 2.56 2.55 1nvtA1 MET 205 HE3 -0.03 0.01 0.01 -0.04 2.10 2.05 1nvtA1 TYR 206 H 0.16 0.79 0.36 -0.55 8.29 9.05 1nvtA1 TYR 206 HA -0.01 -0.08 0.27 -0.75 4.56 3.99 1nvtA1 TYR 206 HB2 0.01 0.01 -0.03 -0.04 3.06 3.01 1nvtA1 TYR 206 HB3 -0.00 -0.02 0.07 -0.04 2.98 2.99 1nvtA1 TYR 206 HD2 -0.01 -0.02 -0.06 -0.04 7.15 7.02 1nvtA1 TYR 206 HE2 -0.01 0.01 -0.01 -0.04 6.85 6.80 1nvtA1 PRO 207 HA -0.79 0.03 0.36 -0.51 4.44 3.53 1nvtA1 PRO 207 HB2 -0.33 0.03 0.01 -0.04 2.28 1.95 1nvtA1 PRO 207 HB3 -0.72 0.04 0.12 -0.04 2.02 1.42 1nvtA1 PRO 207 HG2 -0.37 0.04 0.06 -0.04 2.03 1.72 1nvtA1 PRO 207 HG3 -1.15 0.03 -0.03 -0.04 2.03 0.84 1nvtA1 PRO 207 HD2 -0.24 0.04 0.29 -0.04 3.68 3.74 1nvtA1 PRO 207 HD3 -0.26 0.22 0.34 -0.04 3.65 3.91 1nvtA1 ASN 208 H -0.12 0.39 -0.08 -0.55 8.53 8.18 1nvtA1 ASN 208 HA -0.05 0.10 0.70 -0.75 4.76 4.76 1nvtA1 ASN 208 HB2 -0.05 0.10 0.16 -0.04 2.88 3.05 1nvtA1 ASN 208 HB3 -0.04 -0.06 0.12 -0.04 2.79 2.77 1nvtA1 ASN 208 HD21 -0.07 0.01 -0.02 -0.04 7.03 6.91 1nvtA1 ASN 208 HD22 -0.08 0.07 0.00 -0.04 7.74 7.70 1nvtA1 ILE 209 H 0.00 0.34 -0.32 -0.55 8.25 7.73 1nvtA1 ILE 209 HA 0.02 0.23 0.47 -0.75 4.18 4.14 1nvtA1 ILE 209 HB 0.05 0.01 0.05 -0.04 1.89 1.95 1nvtA1 ILE 209 HG12 0.06 0.06 0.04 -0.04 1.49 1.61 1nvtA1 ILE 209 HG13 0.03 0.03 -0.15 -0.04 1.21 1.07 1nvtA1 ILE 209 HG23 0.13 0.02 -0.16 -0.04 0.93 0.88 1nvtA1 ILE 209 HD13 0.08 -0.00 -0.02 -0.04 0.88 0.90 1nvtA1 ASP 210 H 0.00 0.09 -0.05 -0.55 8.40 7.89 1nvtA1 ASP 210 HA 0.00 0.19 0.59 -0.75 4.63 4.66 1nvtA1 ASP 210 HB2 0.00 0.02 0.18 -0.04 2.71 2.88 1nvtA1 ASP 210 HB3 0.01 0.01 0.08 -0.04 2.70 2.75 1nvtA1 VAL 211 H -0.01 0.19 -0.72 -0.55 8.24 7.15 1nvtA1 VAL 211 HA -0.01 0.13 0.69 -0.75 4.13 4.19 1nvtA1 VAL 211 HB -0.02 0.00 0.03 -0.04 2.12 2.10 1nvtA1 VAL 211 HG13 -0.02 -0.02 -0.13 -0.04 0.97 0.76 1nvtA1 VAL 211 HG23 -0.02 0.01 -0.18 -0.04 0.95 0.72 1nvtA1 GLU 212 H -0.02 0.08 0.10 -0.55 8.60 8.21 1nvtA1 GLU 212 HA -0.02 0.14 0.51 -0.75 4.29 4.17 1nvtA1 GLU 212 HB2 -0.02 -0.04 0.10 -0.04 2.09 2.09 1nvtA1 GLU 212 HB3 -0.02 0.05 -0.02 -0.04 1.99 1.95 1nvtA1 GLU 212 HG2 -0.01 0.04 -0.01 -0.04 2.34 2.32 1nvtA1 GLU 212 HG3 -0.01 -0.02 0.02 -0.04 2.34 2.29 1nvtA1 PRO 213 HA -0.04 -0.01 0.22 -0.51 4.44 4.09 1nvtA1 PRO 213 HB2 -0.05 0.03 -0.03 -0.04 2.28 2.18 1nvtA1 PRO 213 HB3 -0.03 0.02 -0.21 -0.04 2.02 1.76 1nvtA1 PRO 213 HG2 -0.03 -0.03 -0.25 -0.04 2.03 1.67 1nvtA1 PRO 213 HG3 -0.02 0.09 -0.00 -0.04 2.03 2.05 1nvtA1 PRO 213 HD2 -0.02 0.05 0.14 -0.04 3.68 3.81 1nvtA1 PRO 213 HD3 -0.02 0.19 0.15 -0.04 3.65 3.93 1nvtA1 ILE 214 H -0.10 0.09 0.08 -0.55 8.25 7.78 1nvtA1 ILE 214 HA -0.14 0.08 0.40 -0.75 4.18 3.77 1nvtA1 ILE 214 HB -0.17 -0.06 0.10 -0.04 1.89 1.72 1nvtA1 ILE 214 HG12 -0.59 -0.05 0.00 -0.04 1.49 0.81 1nvtA1 ILE 214 HG13 -0.62 0.11 0.07 -0.04 1.21 0.73 1nvtA1 ILE 214 HG23 -0.33 0.01 -0.12 -0.04 0.93 0.45 1nvtA1 ILE 214 HD13 -0.10 -0.02 0.03 -0.04 0.88 0.75 1nvtA1 VAL 215 H -0.11 0.07 -0.46 -0.55 8.24 7.18 1nvtA1 VAL 215 HA -0.08 0.09 0.50 -0.75 4.13 3.89 1nvtA1 VAL 215 HB -0.19 0.09 -0.20 -0.04 2.12 1.78 1nvtA1 VAL 215 HG13 -0.07 -0.02 -0.12 -0.04 0.97 0.71 1nvtA1 VAL 215 HG23 -0.00 0.07 -0.15 -0.04 0.95 0.83 1nvtA1 LYS 216 H -0.03 0.11 0.01 -0.55 8.42 7.96 1nvtA1 LYS 216 HA -0.02 0.11 0.37 -0.75 4.32 4.03 1nvtA1 LYS 216 HB2 -0.01 -0.02 0.05 -0.04 1.87 1.84 1nvtA1 LYS 216 HB3 -0.01 -0.10 0.18 -0.04 1.79 1.81 1nvtA1 LYS 216 HG2 -0.02 0.01 -0.00 -0.04 1.46 1.41 1nvtA1 LYS 216 HG3 -0.01 0.03 0.02 -0.04 1.46 1.46 1nvtA1 LYS 216 HD2 -0.02 0.01 -0.02 -0.04 1.69 1.62 1nvtA1 LYS 216 HD3 -0.02 0.04 -0.04 -0.04 1.68 1.62 1nvtA1 LYS 216 HE2 -0.01 0.02 0.02 -0.04 2.99 2.98 1nvtA1 LYS 216 HE3 -0.01 -0.06 0.06 -0.04 2.99 2.94 1nvtA1 ALA 217 H -0.01 0.11 0.16 -0.55 8.40 8.11 1nvtA1 ALA 217 HA -0.00 0.22 0.46 -0.75 4.34 4.26 1nvtA1 ALA 217 HB3 -0.00 0.02 0.10 -0.04 1.41 1.49 1nvtA1 GLU 218 H -0.00 -0.02 -0.07 -0.55 8.60 7.97 1nvtA1 GLU 218 HA 0.00 0.11 0.32 -0.75 4.29 3.97 1nvtA1 GLU 218 HB2 -0.00 -0.07 0.00 -0.04 2.09 1.98 1nvtA1 GLU 218 HB3 0.00 0.06 -0.02 -0.04 1.99 1.99 1nvtA1 GLU 218 HG2 -0.00 0.04 0.02 -0.04 2.34 2.36 1nvtA1 GLU 218 HG3 -0.00 0.03 0.06 -0.04 2.34 2.39 1nvtA1 LYS 219 H 0.00 0.04 -0.44 -0.55 8.42 7.47 1nvtA1 LYS 219 HA 0.01 0.12 0.57 -0.75 4.32 4.27 1nvtA1 LYS 219 HB2 0.01 -0.00 -0.05 -0.04 1.87 1.79 1nvtA1 LYS 219 HB3 0.03 -0.02 0.03 -0.04 1.79 1.79 1nvtA1 LYS 219 HG2 0.01 0.01 -0.03 -0.04 1.46 1.41 1nvtA1 LYS 219 HG3 0.01 -0.08 -0.08 -0.04 1.46 1.28 1nvtA1 LYS 219 HD2 0.03 0.02 -0.02 -0.04 1.69 1.68 1nvtA1 LYS 219 HD3 0.04 -0.05 0.05 -0.04 1.68 1.67 1nvtA1 LYS 219 HE2 0.01 -0.10 0.00 -0.04 2.99 2.87 1nvtA1 LYS 219 HE3 0.01 -0.04 -0.03 -0.04 2.99 2.89 1nvtA1 LEU 220 H 0.00 0.41 -0.39 -0.55 8.37 7.85 1nvtA1 LEU 220 HA 0.02 0.02 0.60 -0.75 4.35 4.23 1nvtA1 LEU 220 HB2 0.00 0.12 0.09 -0.04 1.64 1.82 1nvtA1 LEU 220 HB3 0.01 0.02 -0.02 -0.04 1.64 1.61 1nvtA1 LEU 220 HG 0.00 0.16 -0.08 -0.04 1.64 1.68 1nvtA1 LEU 220 HD13 -0.00 -0.03 -0.32 -0.04 0.93 0.53 1nvtA1 LEU 220 HD23 0.02 -0.02 -0.15 -0.04 0.89 0.69 1nvtA1 ARG 221 H 0.01 0.15 0.16 -0.55 8.46 8.23 1nvtA1 ARG 221 HA 0.00 0.20 0.79 -0.75 4.34 4.58 1nvtA1 ARG 221 HB2 0.01 -0.00 -0.04 -0.04 1.90 1.82 1nvtA1 ARG 221 HB3 0.00 -0.15 0.15 -0.04 1.80 1.76 1nvtA1 ARG 221 HG2 0.00 0.10 -0.21 -0.04 1.67 1.53 1nvtA1 ARG 221 HG3 0.01 0.08 -0.41 -0.04 1.67 1.31 1nvtA1 ARG 221 HD2 0.00 -0.05 -0.02 -0.04 3.22 3.11 1nvtA1 ARG 221 HD3 0.00 -0.01 -0.07 -0.04 3.22 3.10 1nvtA1 GLU 222 H 0.00 0.04 0.19 -0.55 8.60 8.28 1nvtA1 GLU 222 HA 0.00 0.34 0.62 -0.75 4.29 4.49 1nvtA1 GLU 222 HB2 0.00 0.07 0.08 -0.04 2.09 2.20 1nvtA1 GLU 222 HB3 0.00 -0.16 0.15 -0.04 1.99 1.94 1nvtA1 GLU 222 HG2 0.00 0.03 -0.12 -0.04 2.34 2.21 1nvtA1 GLU 222 HG3 0.00 0.09 0.07 -0.04 2.34 2.46 1nvtA1 ASP 223 H 0.00 -0.02 0.11 -0.55 8.40 7.94 1nvtA1 ASP 223 HA 0.00 0.10 0.41 -0.75 4.63 4.39 1nvtA1 ASP 223 HB2 -0.00 0.04 0.17 -0.04 2.71 2.88 1nvtA1 ASP 223 HB3 -0.00 -0.03 0.15 -0.04 2.70 2.77 1nvtA1 MET 224 H 0.01 0.00 -1.15 -0.55 8.47 6.78 1nvtA1 MET 224 HA 0.01 0.35 0.94 -0.75 4.52 5.06 1nvtA1 MET 224 HB2 0.01 0.01 -0.09 -0.04 2.15 2.04 1nvtA1 MET 224 HB3 0.02 -0.09 -0.02 -0.04 2.03 1.90 1nvtA1 MET 224 HG2 0.01 0.32 -0.01 -0.04 2.63 2.90 1nvtA1 MET 224 HG3 0.01 -0.19 -0.15 -0.04 2.56 2.19 1nvtA1 MET 224 HE3 0.02 0.01 0.08 -0.04 2.10 2.17 1nvtA1 VAL 225 H 0.01 0.34 0.27 -0.55 8.24 8.32 1nvtA1 VAL 225 HA 0.01 0.19 0.94 -0.75 4.13 4.51 1nvtA1 VAL 225 HB 0.01 -0.05 0.23 -0.04 2.12 2.26 1nvtA1 VAL 225 HG13 0.01 0.01 -0.13 -0.04 0.97 0.82 1nvtA1 VAL 225 HG23 0.00 0.02 -0.09 -0.04 0.95 0.85 1nvtA1 VAL 226 H 0.02 0.38 -0.03 -0.55 8.24 8.06 1nvtA1 VAL 226 HA 0.04 0.27 1.14 -0.75 4.13 4.82 1nvtA1 VAL 226 HB 0.02 -0.02 0.07 -0.04 2.12 2.15 1nvtA1 VAL 226 HG13 0.03 -0.02 -0.22 -0.04 0.97 0.73 1nvtA1 VAL 226 HG23 0.03 0.01 -0.18 -0.04 0.95 0.76 1nvtA1 MET 227 H 0.04 0.49 0.26 -0.55 8.47 8.72 1nvtA1 MET 227 HA 0.04 0.23 1.00 -0.75 4.52 5.03 1nvtA1 MET 227 HB2 0.03 0.07 -0.05 -0.04 2.15 2.16 1nvtA1 MET 227 HB3 0.04 -0.04 0.06 -0.04 2.03 2.05 1nvtA1 MET 227 HG2 0.05 -0.13 -0.42 -0.04 2.63 2.09 1nvtA1 MET 227 HG3 0.05 0.07 -0.16 -0.04 2.56 2.47 1nvtA1 MET 227 HE3 0.04 0.00 -0.13 -0.04 2.10 1.97 1nvtA1 ASP 228 H 0.04 0.74 0.34 -0.55 8.40 8.97 1nvtA1 ASP 228 HA 0.04 0.03 1.06 -0.75 4.63 5.00 1nvtA1 ASP 228 HB2 0.03 0.02 -0.00 -0.04 2.71 2.71 1nvtA1 ASP 228 HB3 0.04 0.06 0.27 -0.04 2.70 3.03 1nvtA1 LEU 229 H 0.04 0.50 0.24 -0.55 8.37 8.60 1nvtA1 LEU 229 HA 0.08 0.05 0.40 -0.75 4.35 4.12 1nvtA1 LEU 229 HB2 0.03 0.08 0.16 -0.04 1.64 1.87 1nvtA1 LEU 229 HB3 0.04 -0.07 0.05 -0.04 1.64 1.61 1nvtA1 LEU 229 HG 0.05 0.08 -0.09 -0.04 1.64 1.64 1nvtA1 LEU 229 HD13 0.05 -0.03 -0.10 -0.04 0.93 0.81 1nvtA1 LEU 229 HD23 0.07 0.00 -0.08 -0.04 0.89 0.84 1nvtA1 ILE 230 H 0.00 0.03 -0.24 -0.55 8.25 7.50 1nvtA1 ILE 230 HA -0.18 0.02 0.35 -0.75 4.18 3.62 1nvtA1 ILE 230 HB -0.00 0.00 -0.03 -0.04 1.89 1.82 1nvtA1 ILE 230 HG12 -0.06 -0.03 -0.02 -0.04 1.49 1.34 1nvtA1 ILE 230 HG13 -0.02 -0.02 0.04 -0.04 1.21 1.17 1nvtA1 ILE 230 HG23 -0.03 -0.01 -0.18 -0.04 0.93 0.67 1nvtA1 ILE 230 HD13 -0.01 -0.02 -0.24 -0.04 0.88 0.57 1nvtA1 TYR 231 H -0.28 0.12 0.06 -0.55 8.29 7.64 1nvtA1 TYR 231 HA 0.04 0.13 0.51 -0.75 4.56 4.49 1nvtA1 TYR 231 HB2 0.06 -0.01 0.12 -0.04 3.06 3.19 1nvtA1 TYR 231 HB3 0.05 -0.04 -0.17 -0.04 2.98 2.78 1nvtA1 TYR 231 HD2 0.09 0.07 -0.18 -0.04 7.15 7.09 1nvtA1 TYR 231 HE2 0.06 0.01 -0.05 -0.04 6.85 6.82 1nvtA1 ASN 232 H 0.05 0.19 -0.23 -0.55 8.53 8.00 1nvtA1 ASN 232 HA 0.11 0.08 0.48 -0.75 4.76 4.67 1nvtA1 ASN 232 HB2 0.23 0.14 -0.13 -0.04 2.88 3.08 1nvtA1 ASN 232 HB3 0.08 -0.07 0.12 -0.04 2.79 2.88 1nvtA1 ASN 232 HD21 -0.09 0.03 -0.02 -0.04 7.03 6.91 1nvtA1 ASN 232 HD22 0.11 -0.01 -0.00 -0.04 7.74 7.80 1nvtA1 PRO 233 HA 0.05 0.12 0.22 -0.51 4.44 4.32 1nvtA1 PRO 233 HB2 0.02 0.00 -0.06 -0.04 2.28 2.21 1nvtA1 PRO 233 HB3 0.02 0.07 0.05 -0.04 2.02 2.11 1nvtA1 PRO 233 HG2 0.04 0.04 -0.22 -0.04 2.03 1.84 1nvtA1 PRO 233 HG3 0.04 0.08 0.02 -0.04 2.03 2.13 1nvtA1 PRO 233 HD2 0.06 0.27 0.42 -0.04 3.68 4.40 1nvtA1 PRO 233 HD3 0.09 0.07 0.12 -0.04 3.65 3.89 1nvtA1 LEU 234 H 0.04 0.20 -0.03 -0.55 8.37 8.03 1nvtA1 LEU 234 HA 0.08 0.00 0.30 -0.75 4.35 3.98 1nvtA1 LEU 234 HB2 0.02 0.01 0.12 -0.04 1.64 1.75 1nvtA1 LEU 234 HB3 0.03 0.02 -0.02 -0.04 1.64 1.63 1nvtA1 LEU 234 HG 0.05 -0.08 0.06 -0.04 1.64 1.63 1nvtA1 LEU 234 HD13 0.04 0.00 -0.03 -0.04 0.93 0.91 1nvtA1 LEU 234 HD23 -0.01 0.02 0.03 -0.04 0.89 0.89 1nvtA1 GLU 235 H 0.02 0.11 -0.15 -0.55 8.60 8.03 1nvtA1 GLU 235 HA 0.02 0.10 0.76 -0.75 4.29 4.41 1nvtA1 GLU 235 HB2 0.01 0.02 0.02 -0.04 2.09 2.09 1nvtA1 GLU 235 HB3 0.01 -0.02 0.13 -0.04 1.99 2.07 1nvtA1 GLU 235 HG2 0.01 0.02 -0.15 -0.04 2.34 2.18 1nvtA1 GLU 235 HG3 0.01 -0.03 -0.13 -0.04 2.34 2.15 1nvtA1 THR 236 H 0.02 0.15 0.09 -0.55 8.28 7.99 1nvtA1 THR 236 HA 0.02 0.28 0.50 -0.75 4.39 4.43 1nvtA1 THR 236 HB 0.01 -0.05 0.22 -0.04 4.32 4.45 1nvtA1 THR 236 HG23 0.02 0.09 -0.12 -0.04 1.22 1.17 1nvtA1 VAL 237 H 0.00 0.29 0.22 -0.55 8.24 8.21 1nvtA1 VAL 237 HA 0.00 0.13 0.52 -0.75 4.13 4.03 1nvtA1 VAL 237 HB -0.01 -0.01 0.14 -0.04 2.12 2.21 1nvtA1 VAL 237 HG13 0.00 0.06 0.16 -0.04 0.97 1.15 1nvtA1 VAL 237 HG23 -0.01 0.03 -0.05 -0.04 0.95 0.87 1nvtA1 LEU 238 H -0.01 0.05 -0.21 -0.55 8.37 7.66 1nvtA1 LEU 238 HA -0.02 0.15 0.53 -0.75 4.35 4.26 1nvtA1 LEU 238 HB2 -0.03 -0.08 0.08 -0.04 1.64 1.57 1nvtA1 LEU 238 HB3 -0.01 -0.02 0.06 -0.04 1.64 1.62 1nvtA1 LEU 238 HG -0.00 0.09 -0.40 -0.04 1.64 1.29 1nvtA1 LEU 238 HD13 -0.04 -0.01 -0.01 -0.04 0.93 0.83 1nvtA1 LEU 238 HD23 -0.00 -0.00 -0.08 -0.04 0.89 0.76 1nvtA1 LEU 239 H 0.01 0.05 -0.26 -0.55 8.37 7.61 1nvtA1 LEU 239 HA 0.01 0.18 0.46 -0.75 4.35 4.24 1nvtA1 LEU 239 HB2 0.01 0.02 0.05 -0.04 1.64 1.68 1nvtA1 LEU 239 HB3 0.01 0.07 -0.00 -0.04 1.64 1.68 1nvtA1 LEU 239 HG 0.02 -0.14 0.05 -0.04 1.64 1.52 1nvtA1 LEU 239 HD13 0.03 0.01 0.05 -0.04 0.93 0.97 1nvtA1 LEU 239 HD23 0.02 0.03 0.00 -0.04 0.89 0.90 1nvtA1 LYS 240 H 0.00 0.26 -0.36 -0.55 8.42 7.77 1nvtA1 LYS 240 HA 0.00 0.09 0.43 -0.75 4.32 4.09 1nvtA1 LYS 240 HB2 0.00 0.08 0.07 -0.04 1.87 1.98 1nvtA1 LYS 240 HB3 -0.00 0.05 0.15 -0.04 1.79 1.95 1nvtA1 LYS 240 HG2 -0.00 -0.01 -0.22 -0.04 1.46 1.19 1nvtA1 LYS 240 HG3 0.00 -0.00 -0.01 -0.04 1.46 1.41 1nvtA1 LYS 240 HD2 0.00 -0.00 -0.03 -0.04 1.69 1.62 1nvtA1 LYS 240 HD3 0.00 0.01 -0.01 -0.04 1.68 1.64 1nvtA1 LYS 240 HE2 -0.00 0.02 0.08 -0.04 2.99 3.04 1nvtA1 LYS 240 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1nvtA1 GLU 241 H -0.00 0.41 -0.15 -0.55 8.60 8.31 1nvtA1 GLU 241 HA -0.00 -0.00 0.30 -0.75 4.29 3.83 1nvtA1 GLU 241 HB2 -0.01 0.15 0.20 -0.04 2.09 2.38 1nvtA1 GLU 241 HB3 -0.01 0.14 -0.04 -0.04 1.99 2.04 1nvtA1 GLU 241 HG2 -0.02 0.12 -0.08 -0.04 2.34 2.32 1nvtA1 GLU 241 HG3 -0.01 -0.00 -0.11 -0.04 2.34 2.18 1nvtA1 ALA 242 H 0.00 0.12 -0.86 -0.55 8.40 7.11 1nvtA1 ALA 242 HA 0.00 0.14 0.54 -0.75 4.34 4.27 1nvtA1 ALA 242 HB3 0.01 0.00 0.00 -0.04 1.41 1.38 1nvtA1 LYS 243 H 0.00 0.53 -0.23 -0.55 8.42 8.17 1nvtA1 LYS 243 HA 0.00 0.12 0.71 -0.75 4.32 4.40 1nvtA1 LYS 243 HB2 0.00 0.08 0.17 -0.04 1.87 2.08 1nvtA1 LYS 243 HB3 0.00 0.07 0.20 -0.04 1.79 2.02 1nvtA1 LYS 243 HG2 0.00 -0.03 -0.05 -0.04 1.46 1.34 1nvtA1 LYS 243 HG3 0.00 -0.00 0.14 -0.04 1.46 1.57 1nvtA1 LYS 243 HD2 0.00 -0.03 0.00 -0.04 1.69 1.63 1nvtA1 LYS 243 HD3 0.00 -0.02 0.01 -0.04 1.68 1.63 1nvtA1 LYS 243 HE2 0.00 0.03 0.03 -0.04 2.99 3.02 1nvtA1 LYS 243 HE3 0.01 0.05 -0.01 -0.04 2.99 3.00 1nvtA1 LYS 244 H 0.00 0.36 -0.19 -0.55 8.42 8.04 1nvtA1 LYS 244 HA 0.00 0.07 0.49 -0.75 4.32 4.13 1nvtA1 LYS 244 HB2 -0.00 -0.03 0.17 -0.04 1.87 1.97 1nvtA1 LYS 244 HB3 -0.00 -0.04 0.06 -0.04 1.79 1.77 1nvtA1 LYS 244 HG2 -0.00 0.10 0.01 -0.04 1.46 1.52 1nvtA1 LYS 244 HG3 -0.00 0.07 -0.10 -0.04 1.46 1.39 1nvtA1 LYS 244 HD2 -0.00 -0.07 0.05 -0.04 1.69 1.63 1nvtA1 LYS 244 HD3 -0.00 -0.04 0.03 -0.04 1.68 1.63 1nvtA1 LYS 244 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.92 1nvtA1 LYS 244 HE3 -0.00 -0.02 -0.18 -0.04 2.99 2.75 1nvtA1 VAL 245 H 0.00 0.07 -1.23 -0.55 8.24 6.53 1nvtA1 VAL 245 HA 0.00 0.08 0.39 -0.75 4.13 3.85 1nvtA1 VAL 245 HB 0.00 -0.10 -0.18 -0.04 2.12 1.80 1nvtA1 VAL 245 HG13 0.00 0.03 -0.25 -0.04 0.97 0.71 1nvtA1 VAL 245 HG23 0.00 -0.01 -0.28 -0.04 0.95 0.63 1nvtA1 ASN 246 H 0.00 0.28 0.01 -0.55 8.53 8.28 1nvtA1 ASN 246 HA 0.00 0.04 0.40 -0.75 4.76 4.45 1nvtA1 ASN 246 HB2 0.00 0.02 -0.26 -0.04 2.88 2.60 1nvtA1 ASN 246 HB3 0.00 0.01 0.25 -0.04 2.79 3.00 1nvtA1 ASN 246 HD21 0.00 -0.04 0.02 -0.04 7.03 6.98 1nvtA1 ASN 246 HD22 0.00 0.01 0.05 -0.04 7.74 7.76 1nvtA1 ALA 247 H 0.01 0.32 -0.13 -0.55 8.40 8.05 1nvtA1 ALA 247 HA 0.01 0.36 0.81 -0.75 4.34 4.76 1nvtA1 ALA 247 HB3 0.01 0.03 0.05 -0.04 1.41 1.46 1nvtA1 LYS 248 H 0.01 0.55 0.34 -0.55 8.42 8.76 1nvtA1 LYS 248 HA 0.01 0.03 0.60 -0.75 4.32 4.21 1nvtA1 LYS 248 HB2 0.00 0.04 0.18 -0.04 1.87 2.06 1nvtA1 LYS 248 HB3 0.01 0.00 0.31 -0.04 1.79 2.07 1nvtA1 LYS 248 HG2 0.00 0.04 0.01 -0.04 1.46 1.48 1nvtA1 LYS 248 HG3 0.01 -0.07 -0.18 -0.04 1.46 1.17 1nvtA1 LYS 248 HD2 0.01 -0.00 0.05 -0.04 1.69 1.70 1nvtA1 LYS 248 HD3 0.00 -0.03 0.05 -0.04 1.68 1.67 1nvtA1 LYS 248 HE2 0.01 0.01 -0.05 -0.04 2.99 2.92 1nvtA1 LYS 248 HE3 0.01 -0.08 0.04 -0.04 2.99 2.91 1nvtA1 THR 249 H 0.01 0.20 0.25 -0.55 8.28 8.20 1nvtA1 THR 249 HA 0.02 0.21 0.67 -0.75 4.39 4.53 1nvtA1 THR 249 HB 0.02 -0.10 0.03 -0.04 4.32 4.23 1nvtA1 THR 249 HG23 0.01 0.08 -0.04 -0.04 1.22 1.23 1nvtA1 ILE 250 H 0.03 0.44 0.27 -0.55 8.25 8.44 1nvtA1 ILE 250 HA 0.03 0.11 0.79 -0.75 4.18 4.35 1nvtA1 ILE 250 HB 0.03 -0.14 0.05 -0.04 1.89 1.80 1nvtA1 ILE 250 HG12 0.02 0.12 -0.18 -0.04 1.49 1.41 1nvtA1 ILE 250 HG13 0.02 0.01 -0.66 -0.04 1.21 0.54 1nvtA1 ILE 250 HG23 0.05 0.05 -0.05 -0.04 0.93 0.94 1nvtA1 ILE 250 HD13 0.02 0.03 -0.13 -0.04 0.88 0.76 1nvtA1 ASN 251 H 0.04 0.11 0.16 -0.55 8.53 8.29 1nvtA1 ASN 251 HA 0.05 0.23 0.98 -0.75 4.76 5.26 1nvtA1 ASN 251 HB2 0.06 0.08 0.30 -0.04 2.88 3.28 1nvtA1 ASN 251 HB3 0.04 0.05 0.07 -0.04 2.79 2.90 1nvtA1 ASN 251 HD21 0.02 0.05 0.03 -0.04 7.03 7.09 1nvtA1 ASN 251 HD22 0.06 0.03 0.08 -0.04 7.74 7.87 1nvtA1 GLY 252 H 0.11 0.47 0.32 -0.55 8.43 8.78 1nvtA1 GLY 252 HA2 0.13 -0.04 0.39 -0.51 4.01 3.99 1nvtA1 GLY 252 HA3 0.22 0.26 0.05 -0.51 4.01 4.02 1nvtA1 LEU 253 H 0.09 0.09 -0.37 -0.55 8.37 7.63 1nvtA1 LEU 253 HA -0.03 0.02 0.31 -0.75 4.35 3.90 1nvtA1 LEU 253 HB2 0.00 -0.01 0.08 -0.04 1.64 1.68 1nvtA1 LEU 253 HB3 0.00 0.05 -0.01 -0.04 1.64 1.65 1nvtA1 LEU 253 HG -0.09 -0.01 -0.06 -0.04 1.64 1.43 1nvtA1 LEU 253 HD13 -0.13 -0.00 0.03 -0.04 0.93 0.78 1nvtA1 LEU 253 HD23 -0.06 0.02 0.00 -0.04 0.89 0.80 1nvtA1 GLY 254 H 0.08 0.38 -0.33 -0.55 8.43 8.01 1nvtA1 GLY 254 HA2 0.13 0.04 0.32 -0.51 4.01 3.98 1nvtA1 GLY 254 HA3 0.16 0.17 0.25 -0.51 4.01 4.09 1nvtA1 MET 255 H 0.13 0.26 -0.13 -0.55 8.47 8.18 1nvtA1 MET 255 HA 0.15 0.08 0.18 -0.75 4.52 4.18 1nvtA1 MET 255 HB2 0.10 0.04 0.01 -0.04 2.15 2.26 1nvtA1 MET 255 HB3 0.13 0.08 0.07 -0.04 2.03 2.28 1nvtA1 MET 255 HG2 0.11 -0.05 -0.22 -0.04 2.63 2.43 1nvtA1 MET 255 HG3 0.09 -0.04 -0.12 -0.04 2.56 2.44 1nvtA1 MET 255 HE3 0.07 -0.01 -0.02 -0.04 2.10 2.10 1nvtA1 LEU 256 H 0.12 0.49 -0.13 -0.55 8.37 8.30 1nvtA1 LEU 256 HA 0.09 -0.03 0.29 -0.75 4.35 3.95 1nvtA1 LEU 256 HB2 0.04 -0.00 0.03 -0.04 1.64 1.67 1nvtA1 LEU 256 HB3 -0.05 0.11 0.07 -0.04 1.64 1.73 1nvtA1 LEU 256 HG -0.10 0.03 -0.34 -0.04 1.64 1.19 1nvtA1 LEU 256 HD13 0.02 -0.03 -0.03 -0.04 0.93 0.84 1nvtA1 LEU 256 HD23 -0.47 -0.00 -0.06 -0.04 0.89 0.31 1nvtA1 ILE 257 H -0.07 0.58 -0.21 -0.55 8.25 8.01 1nvtA1 ILE 257 HA -0.17 0.02 0.43 -0.75 4.18 3.72 1nvtA1 ILE 257 HB -0.35 0.12 0.13 -0.04 1.89 1.75 1nvtA1 ILE 257 HG12 -0.21 -0.05 -0.11 -0.04 1.49 1.08 1nvtA1 ILE 257 HG13 -0.16 0.01 0.03 -0.04 1.21 1.06 1nvtA1 ILE 257 HG23 -0.43 -0.01 -0.15 -0.04 0.93 0.30 1nvtA1 ILE 257 HD13 -0.18 -0.00 -0.05 -0.04 0.88 0.61 1nvtA1 TYR 258 H -0.08 0.62 0.01 -0.55 8.29 8.29 1nvtA1 TYR 258 HA -0.05 -0.01 0.40 -0.75 4.56 4.15 1nvtA1 TYR 258 HB2 -0.01 0.18 0.14 -0.04 3.06 3.33 1nvtA1 TYR 258 HB3 -0.02 -0.07 -0.00 -0.04 2.98 2.84 1nvtA1 TYR 258 HD2 -0.03 0.13 -0.01 -0.04 7.15 7.19 1nvtA1 TYR 258 HE2 -0.03 0.01 -0.06 -0.04 6.85 6.73 1nvtA1 GLN 259 H 0.10 0.79 -0.21 -0.55 8.47 8.60 1nvtA1 GLN 259 HA 0.06 0.01 0.33 -0.75 4.36 4.01 1nvtA1 GLN 259 HB2 0.09 -0.03 0.02 -0.04 2.15 2.19 1nvtA1 GLN 259 HB3 0.08 0.20 0.07 -0.04 2.02 2.32 1nvtA1 GLN 259 HG2 0.07 -0.19 -0.22 -0.04 2.40 2.03 1nvtA1 GLN 259 HG3 0.10 -0.06 -0.10 -0.04 2.39 2.29 1nvtA1 GLN 259 HE21 0.15 -0.06 -0.07 -0.04 6.97 6.96 1nvtA1 GLN 259 HE22 0.10 0.09 0.00 -0.04 7.69 7.84 1nvtA1 GLY 260 H 0.01 0.41 -0.37 -0.55 8.43 7.93 1nvtA1 GLY 260 HA2 0.15 -0.02 0.43 -0.51 4.01 4.05 1nvtA1 GLY 260 HA3 0.02 0.08 0.28 -0.51 4.01 3.88 1nvtA1 ALA 261 H -0.07 0.54 -0.00 -0.55 8.40 8.32 1nvtA1 ALA 261 HA -0.11 0.01 0.32 -0.75 4.34 3.80 1nvtA1 ALA 261 HB3 -0.06 0.02 0.05 -0.04 1.41 1.39 1nvtA1 VAL 262 H -0.01 0.50 -0.31 -0.55 8.24 7.87 1nvtA1 VAL 262 HA -0.05 0.08 0.43 -0.75 4.13 3.84 1nvtA1 VAL 262 HB -0.05 0.03 0.06 -0.04 2.12 2.12 1nvtA1 VAL 262 HG13 -0.09 -0.02 -0.07 -0.04 0.97 0.76 1nvtA1 VAL 262 HG23 0.01 0.06 -0.02 -0.04 0.95 0.96 1nvtA1 ALA 263 H -0.15 0.34 -0.15 -0.55 8.40 7.89 1nvtA1 ALA 263 HA -0.65 -0.02 0.37 -0.75 4.34 3.29 1nvtA1 ALA 263 HB3 -0.73 0.02 0.10 -0.04 1.41 0.76 1nvtA1 PHE 264 H -0.02 0.67 -0.13 -0.55 8.34 8.31 1nvtA1 PHE 264 HA 0.30 -0.03 0.29 -0.75 4.62 4.42 1nvtA1 PHE 264 HB2 0.00 -0.01 0.02 -0.04 3.15 3.13 1nvtA1 PHE 264 HB3 -0.04 0.19 0.11 -0.04 3.06 3.28 1nvtA1 PHE 264 HD2 0.04 0.13 -0.17 -0.04 7.28 7.24 1nvtA1 PHE 264 HE2 -0.29 0.05 -0.22 -0.04 7.38 6.89 1nvtA1 PHE 264 HZ 0.25 0.12 -0.31 -0.04 7.32 7.34 1nvtA1 LYS 265 H 0.06 0.39 -0.28 -0.55 8.42 8.03 1nvtA1 LYS 265 HA 0.12 0.14 0.28 -0.75 4.32 4.10 1nvtA1 LYS 265 HB2 0.03 0.02 0.05 -0.04 1.87 1.93 1nvtA1 LYS 265 HB3 -0.07 0.14 0.13 -0.04 1.79 1.95 1nvtA1 LYS 265 HG2 -0.02 -0.06 -0.11 -0.04 1.46 1.24 1nvtA1 LYS 265 HG3 -0.03 0.01 -0.30 -0.04 1.46 1.09 1nvtA1 LYS 265 HD2 0.05 -0.06 -0.51 -0.04 1.69 1.13 1nvtA1 LYS 265 HD3 0.04 -0.04 -0.34 -0.04 1.68 1.30 1nvtA1 LYS 265 HE2 0.01 0.01 -0.15 -0.04 2.99 2.82 1nvtA1 LYS 265 HE3 0.03 0.08 -0.18 -0.04 2.99 2.88 1nvtA1 ILE 266 H -0.29 0.45 -0.19 -0.55 8.25 7.67 1nvtA1 ILE 266 HA -0.19 0.00 0.32 -0.75 4.18 3.55 1nvtA1 ILE 266 HB -0.68 0.10 0.10 -0.04 1.89 1.36 1nvtA1 ILE 266 HG12 -0.43 -0.03 -0.03 -0.04 1.49 0.96 1nvtA1 ILE 266 HG13 -0.36 0.33 0.05 -0.04 1.21 1.19 1nvtA1 ILE 266 HG23 -0.47 -0.02 -0.18 -0.04 0.93 0.22 1nvtA1 ILE 266 HD13 -0.81 -0.06 -0.12 -0.04 0.88 -0.15 1nvtA1 TRP 267 H -0.26 0.45 -0.20 -0.55 7.97 7.42 1nvtA1 TRP 267 HA -0.08 0.08 0.53 -0.75 4.62 4.41 1nvtA1 TRP 267 HB2 -0.25 0.02 0.06 -0.04 3.23 3.02 1nvtA1 TRP 267 HB3 -0.23 -0.03 -0.08 -0.04 3.23 2.84 1nvtA1 TRP 267 HD1 -0.02 0.06 -0.05 -0.04 7.22 7.17 1nvtA1 TRP 267 HE1 0.06 0.21 0.14 -0.04 10.20 10.57 1nvtA1 TRP 267 HE3 -0.03 0.05 -0.16 -0.04 7.59 7.41 1nvtA1 TRP 267 HZ2 0.11 0.11 -0.31 -0.04 7.44 7.32 1nvtA1 TRP 267 HZ3 -0.08 -0.04 -0.17 -0.04 7.13 6.80 1nvtA1 TRP 267 HH2 0.06 -0.08 -0.16 -0.04 7.19 6.97 1nvtA1 THR 268 H -0.04 0.59 0.07 -0.55 8.28 8.35 1nvtA1 THR 268 HA -0.04 0.18 0.74 -0.75 4.39 4.51 1nvtA1 THR 268 HB -0.01 -0.02 0.02 -0.04 4.32 4.28 1nvtA1 THR 268 HG23 -0.74 -0.02 -0.09 -0.04 1.22 0.33 1nvtA1 GLY 269 H 0.02 0.68 0.02 -0.55 8.43 8.61 1nvtA1 GLY 269 HA2 0.03 0.03 0.30 -0.51 4.01 3.86 1nvtA1 GLY 269 HA3 0.05 0.06 0.50 -0.51 4.01 4.10 1nvtA1 VAL 270 H 0.12 0.10 -0.32 -0.55 8.24 7.58 1nvtA1 VAL 270 HA 0.09 0.17 0.92 -0.75 4.13 4.56 1nvtA1 VAL 270 HB 0.14 0.01 -0.02 -0.04 2.12 2.21 1nvtA1 VAL 270 HG13 0.11 0.07 -0.25 -0.04 0.97 0.87 1nvtA1 VAL 270 HG23 0.34 -0.02 -0.28 -0.04 0.95 0.95 1nvtA1 GLU 271 H 0.08 0.14 0.09 -0.55 8.60 8.36 1nvtA1 GLU 271 HA 0.07 0.14 0.63 -0.75 4.29 4.37 1nvtA1 GLU 271 HB2 0.02 -0.02 0.10 -0.04 2.09 2.15 1nvtA1 GLU 271 HB3 -0.00 0.04 0.00 -0.04 1.99 1.99 1nvtA1 GLU 271 HG2 0.03 0.01 -0.06 -0.04 2.34 2.28 1nvtA1 GLU 271 HG3 0.03 0.01 -0.03 -0.04 2.34 2.31 1nvtA1 PRO 272 HA -0.31 0.17 0.58 -0.51 4.44 4.37 1nvtA1 PRO 272 HB2 -0.77 -0.03 -0.06 -0.04 2.28 1.37 1nvtA1 PRO 272 HB3 -2.19 0.10 -0.02 -0.04 2.02 -0.13 1nvtA1 PRO 272 HG2 -0.32 -0.07 -0.02 -0.04 2.03 1.57 1nvtA1 PRO 272 HG3 -0.47 0.01 0.06 -0.04 2.03 1.59 1nvtA1 PRO 272 HD2 -0.07 0.04 0.23 -0.04 3.68 3.84 1nvtA1 PRO 272 HD3 0.07 0.30 0.21 -0.04 3.65 4.18 1nvtA1 ASN 273 H -0.23 0.20 0.13 -0.55 8.53 8.08 1nvtA1 ASN 273 HA -0.11 0.14 0.62 -0.75 4.76 4.66 1nvtA1 ASN 273 HB2 -0.08 0.17 0.10 -0.04 2.88 3.02 1nvtA1 ASN 273 HB3 -0.12 -0.02 0.20 -0.04 2.79 2.81 1nvtA1 ASN 273 HD21 -0.04 0.02 -0.00 -0.04 7.03 6.96 1nvtA1 ASN 273 HD22 -0.04 0.13 0.01 -0.04 7.74 7.79 1nvtA1 ILE 274 H -0.11 0.29 0.18 -0.55 8.25 8.05 1nvtA1 ILE 274 HA -0.24 0.07 0.28 -0.75 4.18 3.52 1nvtA1 ILE 274 HB -0.09 0.02 0.06 -0.04 1.89 1.84 1nvtA1 ILE 274 HG12 -0.06 0.07 0.12 -0.04 1.49 1.58 1nvtA1 ILE 274 HG13 0.04 0.05 0.01 -0.04 1.21 1.27 1nvtA1 ILE 274 HG23 -0.33 -0.00 -0.08 -0.04 0.93 0.47 1nvtA1 ILE 274 HD13 -0.21 -0.01 -0.10 -0.04 0.88 0.52 1nvtA1 GLU 275 H -0.10 0.13 -0.18 -0.55 8.60 7.91 1nvtA1 GLU 275 HA -0.10 0.09 0.49 -0.75 4.29 4.02 1nvtA1 GLU 275 HB2 -0.06 0.04 0.05 -0.04 2.09 2.09 1nvtA1 GLU 275 HB3 -0.07 0.02 0.02 -0.04 1.99 1.92 1nvtA1 GLU 275 HG2 -0.06 0.02 -0.19 -0.04 2.34 2.06 1nvtA1 GLU 275 HG3 -0.06 -0.02 0.04 -0.04 2.34 2.26 1nvtA1 VAL 276 H -0.12 0.14 -0.25 -0.55 8.24 7.46 1nvtA1 VAL 276 HA -0.09 0.10 0.37 -0.75 4.13 3.75 1nvtA1 VAL 276 HB -0.15 0.11 0.11 -0.04 2.12 2.14 1nvtA1 VAL 276 HG13 -0.09 0.04 -0.23 -0.04 0.97 0.65 1nvtA1 VAL 276 HG23 -0.07 -0.00 0.03 -0.04 0.95 0.86 1nvtA1 MET 277 H -0.20 0.38 -0.16 -0.55 8.47 7.94 1nvtA1 MET 277 HA -0.20 0.10 0.37 -0.75 4.52 4.03 1nvtA1 MET 277 HB2 -0.26 0.10 0.08 -0.04 2.15 2.04 1nvtA1 MET 277 HB3 -0.26 -0.06 -0.04 -0.04 2.03 1.62 1nvtA1 MET 277 HG2 -0.34 0.10 -0.04 -0.04 2.63 2.31 1nvtA1 MET 277 HG3 -0.32 0.11 -0.05 -0.04 2.56 2.26 1nvtA1 MET 277 HE3 -0.41 0.01 -0.23 -0.04 2.10 1.44 1nvtA1 LYS 278 H -0.18 0.50 -0.17 -0.55 8.42 8.01 1nvtA1 LYS 278 HA -0.16 -0.03 0.41 -0.75 4.32 3.78 1nvtA1 LYS 278 HB2 -0.15 0.01 0.09 -0.04 1.87 1.78 1nvtA1 LYS 278 HB3 -0.12 0.07 0.18 -0.04 1.79 1.88 1nvtA1 LYS 278 HG2 -0.10 0.04 -0.38 -0.04 1.46 0.99 1nvtA1 LYS 278 HG3 -0.10 -0.10 -0.01 -0.04 1.46 1.21 1nvtA1 LYS 278 HD2 -0.07 -0.01 -0.03 -0.04 1.69 1.54 1nvtA1 LYS 278 HD3 -0.07 0.03 -0.03 -0.04 1.68 1.57 1nvtA1 LYS 278 HE2 -0.06 0.02 -0.06 -0.04 2.99 2.86 1nvtA1 LYS 278 HE3 -0.06 -0.06 -0.03 -0.04 2.99 2.80 1nvtA1 ASN 279 H -0.11 0.77 -0.06 -0.55 8.53 8.58 1nvtA1 ASN 279 HA -0.09 -0.03 0.41 -0.75 4.76 4.29 1nvtA1 ASN 279 HB2 -0.08 0.13 0.15 -0.04 2.88 3.04 1nvtA1 ASN 279 HB3 -0.07 -0.02 0.01 -0.04 2.79 2.68 1nvtA1 ASN 279 HD21 -0.05 -0.04 -0.02 -0.04 7.03 6.87 1nvtA1 ASN 279 HD22 -0.05 0.01 -0.04 -0.04 7.74 7.63 1nvtA1 ALA 280 H -0.12 0.53 -0.30 -0.55 8.40 7.96 1nvtA1 ALA 280 HA -0.09 0.07 0.48 -0.75 4.34 4.04 1nvtA1 ALA 280 HB3 -0.11 0.02 0.04 -0.04 1.41 1.32 1nvtA1 ILE 281 H -0.18 0.50 -0.05 -0.55 8.25 7.97 1nvtA1 ILE 281 HA -0.35 0.08 0.56 -0.75 4.18 3.71 1nvtA1 ILE 281 HB -0.22 0.05 0.19 -0.04 1.89 1.86 1nvtA1 ILE 281 HG12 -0.18 0.27 0.09 -0.04 1.49 1.62 1nvtA1 ILE 281 HG13 -0.17 -0.09 -0.04 -0.04 1.21 0.87 1nvtA1 ILE 281 HG23 -0.43 -0.03 -0.11 -0.04 0.93 0.32 1nvtA1 ILE 281 HD13 -0.14 -0.03 -0.04 -0.04 0.88 0.64 1nvtA1 ILE 282 H -0.17 0.99 0.19 -0.55 8.25 8.71 1nvtA1 ILE 282 HA -0.17 -0.04 0.44 -0.75 4.18 3.65 1nvtA1 ILE 282 HB -0.12 0.04 0.13 -0.04 1.89 1.91 1nvtA1 ILE 282 HG12 -0.07 -0.01 0.02 -0.04 1.49 1.39 1nvtA1 ILE 282 HG13 -0.08 -0.08 0.09 -0.04 1.21 1.10 1nvtA1 ILE 282 HG23 -0.09 0.01 -0.11 -0.04 0.93 0.70 1nvtA1 ILE 282 HD13 -0.06 -0.01 -0.02 -0.04 0.88 0.76 1nvtA1 ASP 283 H -0.14 0.31 -0.55 -0.55 8.40 7.48 1nvtA1 ASP 283 HA -0.08 -0.03 0.42 -0.75 4.63 4.18 1nvtA1 ASP 283 HB2 -0.08 0.13 0.15 -0.04 2.71 2.87 1nvtA1 ASP 283 HB3 -0.09 0.10 0.05 -0.04 2.70 2.72 1nvtA1 LYS 284 H -0.22 0.17 -0.42 -0.55 8.42 7.40 1nvtA1 LYS 284 HA -0.10 0.09 0.51 -0.75 4.32 4.06 1nvtA1 LYS 284 HB2 -0.25 0.12 0.23 -0.04 1.87 1.94 1nvtA1 LYS 284 HB3 -0.63 0.01 0.15 -0.04 1.79 1.27 1nvtA1 LYS 284 HG2 -0.05 -0.10 0.01 -0.04 1.46 1.28 1nvtA1 LYS 284 HG3 -0.01 0.03 0.07 -0.04 1.46 1.51 1nvtA1 LYS 284 HD2 -0.03 -0.05 0.04 -0.04 1.69 1.61 1nvtA1 LYS 284 HD3 0.06 -0.06 0.03 -0.04 1.68 1.68 1nvtA1 LYS 284 HE2 -0.01 0.03 0.05 -0.04 2.99 3.02 1nvtA1 LYS 284 HE3 -0.06 0.07 -0.02 -0.04 2.99 2.94 1nvtA1 ILE 285 H -0.27 0.27 -0.11 -0.55 8.25 7.59 1nvtA1 ILE 285 HA -0.07 -0.00 0.47 -0.75 4.18 3.82 1nvtA1 ILE 285 HB -0.12 0.05 0.19 -0.04 1.89 1.97 1nvtA1 ILE 285 HG12 -0.09 -0.02 0.05 -0.04 1.49 1.39 1nvtA1 ILE 285 HG13 -0.44 0.18 0.05 -0.04 1.21 0.96 1nvtA1 ILE 285 HG23 -0.02 -0.05 -0.08 -0.04 0.93 0.74 1nvtA1 ILE 285 HD13 -0.07 -0.04 0.02 -0.04 0.88 0.75 1nvtA1 THR 286 H -0.09 0.36 -0.04 -0.55 8.28 7.96 1nvtA1 THR 286 HA -0.04 0.02 0.49 -0.75 4.39 4.11 1nvtA1 THR 286 HB -0.04 -0.16 0.13 -0.04 4.32 4.22 1nvtA1 THR 286 HG23 -0.04 -0.02 0.05 -0.04 1.22 1.17 1nvtA1 LYS 287 H -0.03 0.02 0.05 -0.55 8.42 7.91 1nvtA1 LYS 287 HA -0.02 0.12 0.18 -0.75 4.32 3.85 1nvtA1 LYS 287 HB2 -0.02 -0.03 0.10 -0.04 1.87 1.89 1nvtA1 LYS 287 HB3 -0.02 -0.02 0.08 -0.04 1.79 1.80 1nvtA1 LYS 287 HG2 -0.01 0.03 0.05 -0.04 1.46 1.48 1nvtA1 LYS 287 HG3 -0.01 0.02 0.05 -0.04 1.46 1.48 1nvtA1 LYS 287 HD2 -0.01 -0.00 0.02 -0.04 1.69 1.66 1nvtA1 LYS 287 HD3 -0.01 -0.02 0.03 -0.04 1.68 1.64 1nvtA1 LYS 287 HE2 -0.01 -0.01 0.03 -0.04 2.99 2.95 1nvtA1 LYS 287 HE3 -0.01 0.02 0.02 -0.04 2.99 2.97