============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. PHE 13 1.000 16.632 67.784 103.528 -99.200 -91.000 TYR 25 0.840 35.774 65.541 113.976 -99.200 -91.000 TYR 33 0.840 25.059 67.216 99.277 -99.200 -91.000 TYR 39 0.840 13.288 70.363 93.708 -99.200 -91.000 TYR 48 0.840 26.973 61.692 95.200 -99.200 -91.000 TRP 56 1.040 31.316 71.027 104.037 -99.200 -91.000 TRP6 56 1.020 30.885 68.709 104.268 -99.200 -91.000 PHE 59 1.000 33.164 75.678 97.212 -99.200 -91.000 PHE 85 1.000 24.934 66.893 83.881 -99.200 -91.000 TYR 91 0.840 25.988 66.499 67.078 -99.200 -91.000 TYR 97 0.840 28.270 68.481 54.423 -99.200 -91.000 HIS 98 0.900 37.070 66.684 56.642 -99.200 -91.000 TYR 106 0.840 30.800 63.641 76.622 -99.200 -91.000 TRP 117 1.040 23.079 70.366 74.457 -99.200 -91.000 TRP6 117 1.020 22.318 68.153 74.116 -99.200 -91.000 HIS 140 0.900 16.827 69.100 43.708 -99.200 -91.000 TYR 143 0.840 23.047 57.210 40.491 -99.200 -91.000 PHE 146 1.000 22.802 66.569 52.705 -99.200 -91.000 TYR 147 0.840 24.204 64.974 44.054 -99.200 -91.000 TYR 155 0.840 20.844 71.143 38.664 -99.200 -91.000 TYR 161 0.840 9.655 73.711 30.006 -99.200 -91.000 TRP 176 1.040 25.435 74.480 43.333 -99.200 -91.000 TRP6 176 1.020 25.243 72.157 43.736 -99.200 -91.000 HIS 189 0.900 19.945 64.981 11.271 -99.200 -91.000 TYR 196 0.840 33.107 60.652 7.471 -99.200 -91.000 PHE 201 1.000 23.631 60.782 11.908 -99.200 -91.000 TYR 205 0.840 22.699 65.156 17.489 -99.200 -91.000 TYR 207 0.840 21.913 67.655 28.901 -99.200 -91.000 PHE 213 1.000 31.421 68.661 13.622 -99.200 -91.000 TYR 217 0.840 38.910 58.856 2.080 -99.200 -91.000 TYR 219 0.840 38.995 67.567 2.120 -99.200 -91.000 TRP 235 1.040 23.991 72.466 16.301 -99.200 -91.000 TRP6 235 1.020 24.703 70.294 16.907 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1g40B1 CYS 1 HA 0.19 -0.40 0.28 -0.75 4.58 3.90 1g40B1 CYS 1 HB2 0.03 -0.01 0.04 -0.04 2.97 3.00 1g40B1 CYS 1 HB3 0.20 0.08 0.03 -0.04 2.97 3.24 1g40B1 CYS 2 H -0.03 0.02 0.13 -0.55 8.50 8.06 1g40B1 CYS 2 HA -0.35 0.23 0.61 -0.75 4.58 4.33 1g40B1 CYS 2 HB2 -0.30 -0.29 -0.93 -0.04 2.97 1.42 1g40B1 CYS 2 HB3 -0.26 0.10 -0.18 -0.04 2.97 2.59 1g40B1 THR 3 H -0.13 0.06 0.10 -0.55 8.28 7.76 1g40B1 THR 3 HA 0.03 0.18 0.60 -0.75 4.39 4.44 1g40B1 THR 3 HB 0.24 0.15 0.05 -0.04 4.32 4.71 1g40B1 THR 3 HG23 0.07 -0.05 0.04 -0.04 1.22 1.24 1g40B1 ILE 4 H 0.09 0.06 0.14 -0.55 8.25 7.99 1g40B1 ILE 4 HA 0.07 0.08 0.51 -0.75 4.18 4.07 1g40B1 ILE 4 HB 0.05 0.03 0.17 -0.04 1.89 2.09 1g40B1 ILE 4 HG12 0.07 -0.05 0.11 -0.04 1.49 1.57 1g40B1 ILE 4 HG13 0.08 0.14 -0.09 -0.04 1.21 1.30 1g40B1 ILE 4 HG23 0.04 -0.01 0.07 -0.04 0.93 0.98 1g40B1 ILE 4 HD13 0.04 -0.01 0.00 -0.04 0.88 0.87 1g40B1 PRO 5 HA 0.06 -0.05 0.40 -0.51 4.44 4.34 1g40B1 PRO 5 HB2 0.04 0.02 0.05 -0.04 2.28 2.35 1g40B1 PRO 5 HB3 0.04 0.02 0.11 -0.04 2.02 2.14 1g40B1 PRO 5 HG2 0.03 0.01 0.11 -0.04 2.03 2.14 1g40B1 PRO 5 HG3 0.04 0.03 0.15 -0.04 2.03 2.21 1g40B1 PRO 5 HD2 0.04 0.07 0.20 -0.04 3.68 3.95 1g40B1 PRO 5 HD3 0.05 0.13 0.24 -0.04 3.65 4.03 1g40B1 SER 6 H -0.01 -0.01 0.14 -0.55 8.46 8.04 1g40B1 SER 6 HA -0.05 0.17 0.52 -0.75 4.49 4.38 1g40B1 SER 6 HB2 -0.12 -0.13 0.16 -0.04 3.95 3.81 1g40B1 SER 6 HB3 -0.20 0.03 0.09 -0.04 3.93 3.81 1g40B1 ARG 7 H -0.09 0.07 0.08 -0.55 8.46 7.98 1g40B1 ARG 7 HA -0.05 0.21 0.75 -0.75 4.34 4.50 1g40B1 ARG 7 HB2 -0.04 -0.02 0.07 -0.04 1.90 1.87 1g40B1 ARG 7 HB3 -0.04 -0.03 0.17 -0.04 1.80 1.85 1g40B1 ARG 7 HG2 -0.01 0.04 -0.07 -0.04 1.67 1.58 1g40B1 ARG 7 HG3 -0.01 0.07 -0.63 -0.04 1.67 1.06 1g40B1 ARG 7 HD2 0.00 -0.02 -0.05 -0.04 3.22 3.11 1g40B1 ARG 7 HD3 -0.01 -0.05 -0.02 -0.04 3.22 3.11 1g40B1 PRO 8 HA -0.13 0.25 0.84 -0.51 4.44 4.89 1g40B1 PRO 8 HB2 -0.25 -0.00 -0.15 -0.04 2.28 1.83 1g40B1 PRO 8 HB3 -0.20 0.05 -0.11 -0.04 2.02 1.71 1g40B1 PRO 8 HG2 -0.35 0.02 -0.00 -0.04 2.03 1.65 1g40B1 PRO 8 HG3 -0.25 0.10 -0.04 -0.04 2.03 1.80 1g40B1 PRO 8 HD2 -0.14 0.13 -0.07 -0.04 3.68 3.55 1g40B1 PRO 8 HD3 -0.14 -0.06 0.04 -0.04 3.65 3.45 1g40B1 ILE 9 H -0.12 0.22 0.13 -0.55 8.25 7.93 1g40B1 ILE 9 HA -0.09 0.06 0.59 -0.75 4.18 3.99 1g40B1 ILE 9 HB -0.07 0.03 0.15 -0.04 1.89 1.96 1g40B1 ILE 9 HG12 -0.04 0.01 -0.08 -0.04 1.49 1.34 1g40B1 ILE 9 HG13 -0.07 0.01 0.03 -0.04 1.21 1.15 1g40B1 ILE 9 HG23 -0.03 -0.00 -0.07 -0.04 0.93 0.79 1g40B1 ILE 9 HD13 -0.03 0.00 0.02 -0.04 0.88 0.83 1g40B1 ASN 10 H -0.10 0.14 0.14 -0.55 8.53 8.16 1g40B1 ASN 10 HA -0.11 -0.00 0.36 -0.75 4.76 4.25 1g40B1 ASN 10 HB2 -0.12 0.28 0.22 -0.04 2.88 3.23 1g40B1 ASN 10 HB3 -0.23 -0.01 0.23 -0.04 2.79 2.73 1g40B1 ASN 10 HD21 0.03 -0.02 -0.03 -0.04 7.03 6.97 1g40B1 ASN 10 HD22 0.01 0.05 -0.04 -0.04 7.74 7.71 1g40B1 MET 11 H -0.32 0.15 -0.03 -0.55 8.47 7.72 1g40B1 MET 11 HA -0.39 0.22 0.53 -0.75 4.52 4.13 1g40B1 MET 11 HB2 -0.33 0.02 -0.34 -0.04 2.15 1.46 1g40B1 MET 11 HB3 -0.32 -0.05 0.02 -0.04 2.03 1.64 1g40B1 MET 11 HG2 -0.25 -0.17 0.05 -0.04 2.63 2.22 1g40B1 MET 11 HG3 -0.27 0.21 0.22 -0.04 2.56 2.68 1g40B1 MET 11 HE3 -0.14 0.01 0.06 -0.04 2.10 1.98 1g40B1 LYS 12 H -0.25 0.11 0.03 -0.55 8.42 7.75 1g40B1 LYS 12 HA -0.00 0.20 0.38 -0.75 4.32 4.14 1g40B1 LYS 12 HB2 0.12 -0.04 -0.47 -0.04 1.87 1.44 1g40B1 LYS 12 HB3 -0.01 -0.04 -0.29 -0.04 1.79 1.40 1g40B1 LYS 12 HG2 -0.25 -0.08 -0.00 -0.04 1.46 1.08 1g40B1 LYS 12 HG3 -0.42 0.01 -0.05 -0.04 1.46 0.95 1g40B1 LYS 12 HD2 0.01 0.05 -0.16 -0.04 1.69 1.56 1g40B1 LYS 12 HD3 -0.15 -0.01 -0.08 -0.04 1.68 1.40 1g40B1 LYS 12 HE2 -1.14 -0.05 -0.05 -0.04 2.99 1.71 1g40B1 LYS 12 HE3 -0.11 0.04 0.01 -0.04 2.99 2.89 1g40B1 PHE 13 H 0.24 0.44 0.27 -0.55 8.34 8.74 1g40B1 PHE 13 HA 0.05 0.12 0.74 -0.75 4.62 4.77 1g40B1 PHE 13 HB2 0.00 0.03 0.09 -0.04 3.15 3.22 1g40B1 PHE 13 HB3 -0.01 0.04 -0.06 -0.04 3.06 3.00 1g40B1 PHE 13 HD2 -0.01 0.02 0.04 -0.04 7.28 7.29 1g40B1 PHE 13 HE2 -0.02 -0.02 0.01 -0.04 7.38 7.31 1g40B1 PHE 13 HZ -0.02 -0.03 0.01 -0.04 7.32 7.24 1g40B1 LYS 14 H 0.09 0.15 0.11 -0.55 8.42 8.22 1g40B1 LYS 14 HA -0.18 0.36 0.57 -0.75 4.32 4.31 1g40B1 LYS 14 HB2 -0.07 -0.02 0.19 -0.04 1.87 1.93 1g40B1 LYS 14 HB3 -0.19 -0.01 0.00 -0.04 1.79 1.56 1g40B1 LYS 14 HG2 -0.84 0.04 -0.17 -0.04 1.46 0.45 1g40B1 LYS 14 HG3 -0.18 -0.03 0.04 -0.04 1.46 1.25 1g40B1 LYS 14 HD2 -0.13 0.00 0.02 -0.04 1.69 1.54 1g40B1 LYS 14 HD3 -0.31 -0.01 -0.04 -0.04 1.68 1.28 1g40B1 LYS 14 HE2 -0.52 0.04 -0.03 -0.04 2.99 2.44 1g40B1 LYS 14 HE3 -0.50 0.01 -0.04 -0.04 2.99 2.42 1g40B1 ASN 15 H -0.04 0.34 0.21 -0.55 8.53 8.49 1g40B1 ASN 15 HA -0.02 0.01 0.94 -0.75 4.76 4.93 1g40B1 ASN 15 HB2 0.07 -0.03 -0.48 -0.04 2.88 2.40 1g40B1 ASN 15 HB3 0.03 0.03 0.07 -0.04 2.79 2.87 1g40B1 ASN 15 HD21 -0.03 -0.02 -0.06 -0.04 7.03 6.88 1g40B1 ASN 15 HD22 0.01 0.03 -0.05 -0.04 7.74 7.69 1g40B1 SER 16 H -0.03 0.09 0.06 -0.55 8.46 8.03 1g40B1 SER 16 HA -0.03 -0.11 0.37 -0.75 4.49 3.97 1g40B1 SER 16 HB2 -0.02 -0.00 0.02 -0.04 3.95 3.91 1g40B1 SER 16 HB3 -0.02 -0.03 -0.15 -0.04 3.93 3.68 1g40B1 VAL 17 H -0.03 0.00 -0.04 -0.55 8.24 7.62 1g40B1 VAL 17 HA -0.03 0.08 0.38 -0.75 4.13 3.80 1g40B1 VAL 17 HB -0.06 0.29 0.25 -0.04 2.12 2.57 1g40B1 VAL 17 HG13 -0.07 -0.02 -0.22 -0.04 0.97 0.62 1g40B1 VAL 17 HG23 -0.04 -0.00 -0.04 -0.04 0.95 0.83 1g40B1 GLU 18 H -0.04 0.18 -0.07 -0.55 8.60 8.13 1g40B1 GLU 18 HA -0.02 0.10 0.57 -0.75 4.29 4.18 1g40B1 GLU 18 HB2 -0.02 -0.02 -0.16 -0.04 2.09 1.84 1g40B1 GLU 18 HB3 -0.02 -0.02 0.02 -0.04 1.99 1.93 1g40B1 GLU 18 HG2 -0.01 -0.03 -0.01 -0.04 2.34 2.25 1g40B1 GLU 18 HG3 -0.01 0.13 0.19 -0.04 2.34 2.61 1g40B1 THR 19 H -0.02 0.21 0.01 -0.55 8.28 7.93 1g40B1 THR 19 HA -0.02 0.24 0.96 -0.75 4.39 4.81 1g40B1 THR 19 HB -0.02 0.00 0.20 -0.04 4.32 4.47 1g40B1 THR 19 HG23 -0.01 0.04 -0.01 -0.04 1.22 1.19 1g40B1 ASP 20 H -0.01 0.21 -0.05 -0.55 8.40 8.00 1g40B1 ASP 20 HA -0.01 0.15 0.73 -0.75 4.63 4.75 1g40B1 ASP 20 HB2 -0.03 -0.02 -0.24 -0.04 2.71 2.37 1g40B1 ASP 20 HB3 -0.02 0.04 -0.13 -0.04 2.70 2.55 1g40B1 ALA 21 H -0.01 0.11 0.09 -0.55 8.40 8.04 1g40B1 ALA 21 HA -0.01 0.13 0.53 -0.75 4.34 4.24 1g40B1 ALA 21 HB3 -0.01 -0.01 0.10 -0.04 1.41 1.46 1g40B1 ASN 22 H -0.03 0.11 0.05 -0.55 8.53 8.11 1g40B1 ASN 22 HA -0.10 0.21 0.77 -0.75 4.76 4.90 1g40B1 ASN 22 HB2 -0.02 -0.08 0.13 -0.04 2.88 2.87 1g40B1 ASN 22 HB3 -0.08 0.07 -0.02 -0.04 2.79 2.71 1g40B1 ASN 22 HD21 0.01 0.02 -0.04 -0.04 7.03 6.98 1g40B1 ASN 22 HD22 0.01 -0.04 -0.02 -0.04 7.74 7.65 1g40B1 ALA 23 H -0.18 0.22 -0.12 -0.55 8.40 7.77 1g40B1 ALA 23 HA -0.14 0.19 0.84 -0.75 4.34 4.47 1g40B1 ALA 23 HB3 -0.05 -0.03 -0.09 -0.04 1.41 1.20 1g40B1 ASN 24 H -0.10 0.11 0.05 -0.55 8.53 8.04 1g40B1 ASN 24 HA -0.13 -0.04 0.16 -0.75 4.76 4.00 1g40B1 ASN 24 HB2 -0.33 0.07 -0.06 -0.04 2.88 2.52 1g40B1 ASN 24 HB3 -0.17 0.01 0.04 -0.04 2.79 2.62 1g40B1 ASN 24 HD21 0.27 0.03 -0.01 -0.04 7.03 7.28 1g40B1 ASN 24 HD22 0.06 0.12 -0.01 -0.04 7.74 7.87 1g40B1 TYR 25 H -0.06 0.10 -0.02 -0.55 8.29 7.76 1g40B1 TYR 25 HA -0.14 -1.23 0.75 -0.75 4.56 3.19 1g40B1 TYR 25 HB2 -0.07 -0.51 0.23 -0.04 3.06 2.68 1g40B1 TYR 25 HB3 -0.07 0.15 0.06 -0.04 2.98 3.08 1g40B1 TYR 25 HD2 -0.04 -0.05 0.03 -0.04 7.15 7.05 1g40B1 TYR 25 HE2 -0.02 -0.03 -0.04 -0.04 6.85 6.71 1g40B1 ASN 26 H 0.20 0.06 0.12 -0.55 8.53 8.36 1g40B1 ASN 26 HA -0.01 0.27 0.44 -0.75 4.76 4.71 1g40B1 ASN 26 HB2 0.10 0.01 0.13 -0.04 2.88 3.08 1g40B1 ASN 26 HB3 0.02 -0.29 0.26 -0.04 2.79 2.73 1g40B1 ASN 26 HD21 -0.08 0.04 0.02 -0.04 7.03 6.97 1g40B1 ASN 26 HD22 0.02 -0.01 0.04 -0.04 7.74 7.75 1g40B1 ILE 27 H -0.01 0.09 0.11 -0.55 8.25 7.89 1g40B1 ILE 27 HA -0.01 0.08 0.42 -0.75 4.18 3.91 1g40B1 ILE 27 HB -0.00 0.06 0.02 -0.04 1.89 1.93 1g40B1 ILE 27 HG12 0.02 -0.02 0.06 -0.04 1.49 1.51 1g40B1 ILE 27 HG13 0.01 -0.37 -0.02 -0.04 1.21 0.79 1g40B1 ILE 27 HG23 -0.01 0.01 0.09 -0.04 0.93 0.98 1g40B1 ILE 27 HD13 0.01 0.04 0.01 -0.04 0.88 0.89 1g40B1 GLY 28 H 0.00 0.10 -0.12 -0.55 8.43 7.87 1g40B1 GLY 28 HA2 0.00 0.19 0.79 -0.51 4.01 4.48 1g40B1 GLY 28 HA3 0.01 0.01 0.31 -0.51 4.01 3.82 1g40B1 ASP 29 H -0.00 0.28 -0.05 -0.55 8.40 8.07 1g40B1 ASP 29 HA 0.01 0.17 0.80 -0.75 4.63 4.86 1g40B1 ASP 29 HB2 -0.04 -0.00 0.02 -0.04 2.71 2.66 1g40B1 ASP 29 HB3 0.03 0.02 0.02 -0.04 2.70 2.73 1g40B1 THR 30 H 0.03 0.21 -0.06 -0.55 8.28 7.91 1g40B1 THR 30 HA 0.10 0.42 0.83 -0.75 4.39 5.00 1g40B1 THR 30 HB 0.04 -0.02 0.10 -0.04 4.32 4.39 1g40B1 THR 30 HG23 0.12 0.00 -0.24 -0.04 1.22 1.06 1g40B1 ILE 31 H 0.07 0.62 0.18 -0.55 8.25 8.58 1g40B1 ILE 31 HA -0.10 0.13 0.85 -0.75 4.18 4.31 1g40B1 ILE 31 HB -0.30 -0.04 -0.02 -0.04 1.89 1.49 1g40B1 ILE 31 HG12 0.05 -0.03 -0.18 -0.04 1.49 1.28 1g40B1 ILE 31 HG13 0.17 0.16 -0.03 -0.04 1.21 1.46 1g40B1 ILE 31 HG23 -0.12 0.02 -0.02 -0.04 0.93 0.77 1g40B1 ILE 31 HD13 0.15 -0.01 -0.03 -0.04 0.88 0.95 1g40B1 GLU 32 H -0.26 0.16 0.11 -0.55 8.60 8.06 1g40B1 GLU 32 HA -0.62 0.06 0.68 -0.75 4.29 3.65 1g40B1 GLU 32 HB2 -0.38 0.03 0.03 -0.04 2.09 1.73 1g40B1 GLU 32 HB3 -1.00 0.08 0.02 -0.04 1.99 1.04 1g40B1 GLU 32 HG2 -0.87 -0.02 -0.12 -0.04 2.34 1.28 1g40B1 GLU 32 HG3 -0.32 0.02 -0.03 -0.04 2.34 1.97 1g40B1 TYR 33 H 0.22 0.17 0.17 -0.55 8.29 8.30 1g40B1 TYR 33 HA -0.03 0.22 0.67 -0.75 4.56 4.67 1g40B1 TYR 33 HB2 0.07 -0.01 0.04 -0.04 3.06 3.12 1g40B1 TYR 33 HB3 -0.03 -0.05 -0.27 -0.04 2.98 2.60 1g40B1 TYR 33 HD2 0.02 0.09 -0.13 -0.04 7.15 7.09 1g40B1 TYR 33 HE2 -0.14 0.03 -0.03 -0.04 6.85 6.66 1g40B1 LEU 34 H 0.12 0.75 0.23 -0.55 8.37 8.92 1g40B1 LEU 34 HA 0.08 0.12 0.87 -0.75 4.35 4.67 1g40B1 LEU 34 HB2 0.06 -0.00 0.22 -0.04 1.64 1.87 1g40B1 LEU 34 HB3 0.05 0.05 0.06 -0.04 1.64 1.76 1g40B1 LEU 34 HG -0.02 -0.02 -0.11 -0.04 1.64 1.45 1g40B1 LEU 34 HD13 -0.00 -0.01 0.04 -0.04 0.93 0.92 1g40B1 LEU 34 HD23 0.02 0.02 0.02 -0.04 0.89 0.91 1g40B1 CYS 35 H 0.07 0.16 0.05 -0.55 8.50 8.23 1g40B1 CYS 35 HA 0.04 0.01 0.42 -0.75 4.58 4.29 1g40B1 CYS 35 HB2 0.07 0.09 -0.03 -0.04 2.97 3.05 1g40B1 CYS 35 HB3 0.11 0.04 -0.10 -0.04 2.97 2.98 1g40B1 LEU 36 H 0.08 0.08 -0.06 -0.55 8.37 7.91 1g40B1 LEU 36 HA 0.14 0.15 0.42 -0.75 4.35 4.31 1g40B1 LEU 36 HB2 0.11 -0.03 -0.03 -0.04 1.64 1.65 1g40B1 LEU 36 HB3 0.28 0.04 -0.09 -0.04 1.64 1.83 1g40B1 LEU 36 HG 0.15 -0.04 -0.01 -0.04 1.64 1.69 1g40B1 LEU 36 HD13 0.12 0.01 0.02 -0.04 0.93 1.03 1g40B1 LEU 36 HD23 0.27 0.07 -0.04 -0.04 0.89 1.15 1g40B1 PRO 37 HA 0.03 0.05 0.30 -0.51 4.44 4.31 1g40B1 PRO 37 HB2 0.04 0.02 -0.03 -0.04 2.28 2.27 1g40B1 PRO 37 HB3 0.01 0.03 0.16 -0.04 2.02 2.19 1g40B1 PRO 37 HG2 0.05 0.03 0.06 -0.04 2.03 2.13 1g40B1 PRO 37 HG3 0.04 0.05 0.11 -0.04 2.03 2.19 1g40B1 PRO 37 HD2 0.13 0.09 0.16 -0.04 3.68 4.01 1g40B1 PRO 37 HD3 0.09 0.20 0.21 -0.04 3.65 4.11 1g40B1 GLY 38 H 0.04 0.64 0.79 -0.55 8.43 9.36 1g40B1 GLY 38 HA2 -0.06 -0.01 0.19 -0.51 4.01 3.62 1g40B1 GLY 38 HA3 -0.16 0.11 0.81 -0.51 4.01 4.26 1g40B1 TYR 39 H 0.10 0.18 0.21 -0.55 8.29 8.23 1g40B1 TYR 39 HA -0.03 0.22 0.99 -0.75 4.56 4.99 1g40B1 TYR 39 HB2 -0.02 -0.08 -0.01 -0.04 3.06 2.91 1g40B1 TYR 39 HB3 -0.04 0.06 -0.06 -0.04 2.98 2.91 1g40B1 TYR 39 HD2 -0.01 0.03 -0.26 -0.04 7.15 6.86 1g40B1 TYR 39 HE2 -0.01 -0.05 -0.13 -0.04 6.85 6.62 1g40B1 ARG 40 H 0.12 0.90 0.44 -0.55 8.46 9.36 1g40B1 ARG 40 HA -0.03 0.13 0.86 -0.75 4.34 4.55 1g40B1 ARG 40 HB2 -0.05 -0.06 -0.05 -0.04 1.90 1.69 1g40B1 ARG 40 HB3 -0.09 0.17 0.07 -0.04 1.80 1.91 1g40B1 ARG 40 HG2 0.01 -0.01 0.21 -0.04 1.67 1.84 1g40B1 ARG 40 HG3 -0.02 -0.22 0.13 -0.04 1.67 1.52 1g40B1 ARG 40 HD2 -0.03 0.01 -0.19 -0.04 3.22 2.97 1g40B1 ARG 40 HD3 -0.04 -0.03 -0.10 -0.04 3.22 3.01 1g40B1 LYS 41 H -0.11 0.11 0.05 -0.55 8.42 7.92 1g40B1 LYS 41 HA -0.10 0.10 0.69 -0.75 4.32 4.26 1g40B1 LYS 41 HB2 -0.16 -0.43 0.22 -0.04 1.87 1.46 1g40B1 LYS 41 HB3 -0.12 0.25 0.16 -0.04 1.79 2.04 1g40B1 LYS 41 HG2 -0.04 0.03 0.06 -0.04 1.46 1.47 1g40B1 LYS 41 HG3 -0.03 -0.04 0.07 -0.04 1.46 1.42 1g40B1 LYS 41 HD2 -0.06 -0.05 0.11 -0.04 1.69 1.65 1g40B1 LYS 41 HD3 -0.09 0.16 0.08 -0.04 1.68 1.79 1g40B1 LYS 41 HE2 0.16 -0.01 0.08 -0.04 2.99 3.19 1g40B1 LYS 41 HE3 0.37 -0.02 0.08 -0.04 2.99 3.37 1g40B1 GLN 42 H -0.10 0.64 0.35 -0.55 8.47 8.81 1g40B1 GLN 42 HA -0.06 0.07 0.94 -0.75 4.36 4.56 1g40B1 GLN 42 HB2 -0.05 -0.06 -0.34 -0.04 2.15 1.66 1g40B1 GLN 42 HB3 -0.04 0.08 -0.09 -0.04 2.02 1.94 1g40B1 GLN 42 HG2 -0.00 0.05 -0.01 -0.04 2.40 2.40 1g40B1 GLN 42 HG3 0.00 -0.12 0.12 -0.04 2.39 2.35 1g40B1 GLN 42 HE21 -0.01 0.01 -0.38 -0.04 6.97 6.55 1g40B1 GLN 42 HE22 -0.05 0.13 -0.70 -0.04 7.69 7.03 1g40B1 LYS 43 H 0.02 0.08 0.06 -0.55 8.42 8.02 1g40B1 LYS 43 HA 0.06 -0.00 0.36 -0.75 4.32 3.98 1g40B1 LYS 43 HB2 -0.00 0.02 -0.04 -0.04 1.87 1.80 1g40B1 LYS 43 HB3 0.01 0.04 -0.07 -0.04 1.79 1.74 1g40B1 LYS 43 HG2 0.02 0.02 0.01 -0.04 1.46 1.47 1g40B1 LYS 43 HG3 0.02 -0.05 0.06 -0.04 1.46 1.45 1g40B1 LYS 43 HD2 -0.01 -0.03 -0.06 -0.04 1.69 1.56 1g40B1 LYS 43 HD3 -0.00 0.02 -0.03 -0.04 1.68 1.62 1g40B1 LYS 43 HE2 0.01 0.05 -0.01 -0.04 2.99 3.00 1g40B1 LYS 43 HE3 -0.00 -0.00 -0.03 -0.04 2.99 2.92 1g40B1 MET 44 H 0.05 0.18 0.08 -0.55 8.47 8.23 1g40B1 MET 44 HA 0.04 0.02 0.35 -0.75 4.52 4.17 1g40B1 MET 44 HB2 0.03 -0.04 0.13 -0.04 2.15 2.22 1g40B1 MET 44 HB3 0.02 -0.10 -0.29 -0.04 2.03 1.62 1g40B1 MET 44 HG2 0.02 -0.07 -0.06 -0.04 2.63 2.47 1g40B1 MET 44 HG3 0.04 0.26 -0.02 -0.04 2.56 2.79 1g40B1 MET 44 HE3 0.17 -0.01 -0.04 -0.04 2.10 2.18 1g40B1 GLY 45 H 0.02 0.20 -0.69 -0.55 8.43 7.42 1g40B1 GLY 45 HA2 0.03 0.12 0.85 -0.51 4.01 4.50 1g40B1 GLY 45 HA3 0.01 0.09 0.22 -0.51 4.01 3.82 1g40B1 PRO 46 HA -0.07 -0.11 0.30 -0.51 4.44 4.05 1g40B1 PRO 46 HB2 -0.04 0.06 0.00 -0.04 2.28 2.26 1g40B1 PRO 46 HB3 0.04 -0.33 0.02 -0.04 2.02 1.72 1g40B1 PRO 46 HG2 -0.00 -0.00 0.04 -0.04 2.03 2.03 1g40B1 PRO 46 HG3 0.02 0.03 0.00 -0.04 2.03 2.04 1g40B1 PRO 46 HD2 0.02 0.34 -0.20 -0.04 3.68 3.80 1g40B1 PRO 46 HD3 0.04 0.30 -0.46 -0.04 3.65 3.49 1g40B1 ILE 47 H -0.05 0.06 -0.02 -0.55 8.25 7.69 1g40B1 ILE 47 HA -0.26 -0.04 0.27 -0.75 4.18 3.39 1g40B1 ILE 47 HB -0.02 0.02 0.07 -0.04 1.89 1.92 1g40B1 ILE 47 HG12 -0.03 -0.01 0.02 -0.04 1.49 1.42 1g40B1 ILE 47 HG13 -0.07 -0.08 -0.00 -0.04 1.21 1.02 1g40B1 ILE 47 HG23 0.04 0.05 -0.06 -0.04 0.93 0.91 1g40B1 ILE 47 HD13 -0.01 0.01 0.00 -0.04 0.88 0.84 1g40B1 TYR 48 H -0.06 -0.02 0.09 -0.55 8.29 7.74 1g40B1 TYR 48 HA 0.19 0.14 0.56 -0.75 4.56 4.70 1g40B1 TYR 48 HB2 0.03 -0.05 -0.10 -0.04 3.06 2.90 1g40B1 TYR 48 HB3 0.00 0.26 0.11 -0.04 2.98 3.32 1g40B1 TYR 48 HD2 0.11 -0.02 0.06 -0.04 7.15 7.26 1g40B1 TYR 48 HE2 0.04 0.06 0.04 -0.04 6.85 6.95 1g40B1 ALA 49 H 0.12 0.43 0.23 -0.55 8.40 8.63 1g40B1 ALA 49 HA 0.21 0.14 0.61 -0.75 4.34 4.55 1g40B1 ALA 49 HB3 -0.18 -0.00 0.08 -0.04 1.41 1.27 1g40B1 LYS 50 H 0.26 0.13 0.26 -0.55 8.42 8.52 1g40B1 LYS 50 HA 0.16 0.31 0.94 -0.75 4.32 4.97 1g40B1 LYS 50 HB2 0.09 -0.03 0.04 -0.04 1.87 1.93 1g40B1 LYS 50 HB3 0.05 0.05 -0.09 -0.04 1.79 1.75 1g40B1 LYS 50 HG2 0.07 -0.01 -0.11 -0.04 1.46 1.37 1g40B1 LYS 50 HG3 0.11 0.01 -0.30 -0.04 1.46 1.24 1g40B1 LYS 50 HD2 0.05 0.01 -0.08 -0.04 1.69 1.62 1g40B1 LYS 50 HD3 0.03 0.03 -0.07 -0.04 1.68 1.63 1g40B1 LYS 50 HE2 0.05 -0.01 -0.08 -0.04 2.99 2.91 1g40B1 LYS 50 HE3 0.07 -0.02 -0.10 -0.04 2.99 2.89 1g40B1 CYS 51 H -0.03 0.17 0.12 -0.55 8.50 8.21 1g40B1 CYS 51 HA -0.39 0.03 0.96 -0.75 4.58 4.43 1g40B1 CYS 51 HB2 -0.46 -0.07 0.01 -0.04 2.97 2.41 1g40B1 CYS 51 HB3 -0.21 0.09 0.08 -0.04 2.97 2.89 1g40B1 THR 52 H -0.19 -0.01 -0.02 -0.55 8.28 7.51 1g40B1 THR 52 HA -0.09 0.27 0.80 -0.75 4.39 4.62 1g40B1 THR 52 HB -0.06 -0.13 0.07 -0.04 4.32 4.16 1g40B1 THR 52 HG23 -0.03 0.01 0.07 -0.04 1.22 1.23 1g40B1 GLY 53 H -0.05 -0.03 0.06 -0.55 8.43 7.86 1g40B1 GLY 53 HA2 -0.07 0.43 0.58 -0.51 4.01 4.44 1g40B1 GLY 53 HA3 -0.04 -0.04 0.23 -0.51 4.01 3.65 1g40B1 THR 54 H -0.00 -0.07 0.04 -0.55 8.28 7.69 1g40B1 THR 54 HA 0.02 0.23 0.73 -0.75 4.39 4.61 1g40B1 THR 54 HB 0.05 -0.10 0.15 -0.04 4.32 4.38 1g40B1 THR 54 HG23 0.09 0.01 -0.13 -0.04 1.22 1.14 1g40B1 GLY 55 H 0.09 -0.02 -0.02 -0.55 8.43 7.94 1g40B1 GLY 55 HA2 0.21 0.24 0.84 -0.51 4.01 4.78 1g40B1 GLY 55 HA3 0.31 -0.04 0.38 -0.51 4.01 4.15 1g40B1 TRP 56 H 0.10 0.50 0.25 -0.55 7.97 8.27 1g40B1 TRP 56 HA -0.05 0.11 0.42 -0.75 4.62 4.35 1g40B1 TRP 56 HB2 -0.03 -0.06 -0.16 -0.04 3.23 2.94 1g40B1 TRP 56 HB3 -0.07 -0.04 -0.04 -0.04 3.23 3.04 1g40B1 TRP 56 HD1 0.04 0.02 -0.27 -0.04 7.22 6.97 1g40B1 TRP 56 HE1 0.02 0.08 -0.06 -0.04 10.20 10.20 1g40B1 TRP 56 HE3 -0.01 0.00 -0.24 -0.04 7.59 7.30 1g40B1 TRP 56 HZ2 -0.02 0.10 -0.07 -0.04 7.44 7.41 1g40B1 TRP 56 HZ3 -0.04 0.10 -0.29 -0.04 7.13 6.86 1g40B1 TRP 56 HH2 -0.05 -0.05 -0.07 -0.04 7.19 6.98 1g40B1 THR 57 H 0.10 0.65 0.24 -0.55 8.28 8.72 1g40B1 THR 57 HA -0.16 0.08 0.53 -0.75 4.39 4.09 1g40B1 THR 57 HB 0.00 0.02 -0.02 -0.04 4.32 4.29 1g40B1 THR 57 HG23 -0.04 -0.00 0.03 -0.04 1.22 1.17 1g40B1 LEU 58 H -0.00 0.08 -0.17 -0.55 8.37 7.73 1g40B1 LEU 58 HA -0.16 0.17 0.87 -0.75 4.35 4.47 1g40B1 LEU 58 HB2 0.02 -0.14 -0.09 -0.04 1.64 1.39 1g40B1 LEU 58 HB3 0.03 0.21 0.05 -0.04 1.64 1.89 1g40B1 LEU 58 HG -0.00 0.06 0.08 -0.04 1.64 1.74 1g40B1 LEU 58 HD13 -0.01 0.01 -0.04 -0.04 0.93 0.86 1g40B1 LEU 58 HD23 0.00 0.00 -0.11 -0.04 0.89 0.74 1g40B1 PHE 59 H -0.66 0.13 -0.09 -0.55 8.34 7.16 1g40B1 PHE 59 HA 0.02 -0.05 0.29 -0.75 4.62 4.12 1g40B1 PHE 59 HB2 -0.00 0.07 -0.04 -0.04 3.15 3.13 1g40B1 PHE 59 HB3 -0.02 -0.00 0.04 -0.04 3.06 3.04 1g40B1 PHE 59 HD2 0.04 0.02 0.02 -0.04 7.28 7.32 1g40B1 PHE 59 HE2 0.06 -0.04 0.04 -0.04 7.38 7.41 1g40B1 PHE 59 HZ 0.05 -0.05 0.04 -0.04 7.32 7.33 1g40B1 ASN 60 H 0.07 0.08 0.14 -0.55 8.53 8.27 1g40B1 ASN 60 HA -0.16 0.35 1.11 -0.75 4.76 5.30 1g40B1 ASN 60 HB2 -0.31 -0.04 -0.11 -0.04 2.88 2.37 1g40B1 ASN 60 HB3 -0.44 0.05 -0.02 -0.04 2.79 2.34 1g40B1 ASN 60 HD21 -0.15 0.03 0.00 -0.04 7.03 6.87 1g40B1 ASN 60 HD22 -0.13 -0.01 0.02 -0.04 7.74 7.58 1g40B1 GLN 61 H -0.30 0.23 0.18 -0.55 8.47 8.04 1g40B1 GLN 61 HA -0.23 -0.04 0.35 -0.75 4.36 3.68 1g40B1 GLN 61 HB2 -0.12 -0.01 0.02 -0.04 2.15 2.00 1g40B1 GLN 61 HB3 -0.11 0.21 0.39 -0.04 2.02 2.46 1g40B1 GLN 61 HG2 -0.08 0.02 -0.20 -0.04 2.40 2.09 1g40B1 GLN 61 HG3 -0.07 -0.05 -0.18 -0.04 2.39 2.05 1g40B1 GLN 61 HE21 -0.02 -0.06 -0.15 -0.04 6.97 6.70 1g40B1 GLN 61 HE22 -0.02 0.15 -0.20 -0.04 7.69 7.58 1g40B1 CYS 62 H -0.20 0.25 0.19 -0.55 8.50 8.19 1g40B1 CYS 62 HA -0.12 0.12 1.03 -0.75 4.58 4.86 1g40B1 CYS 62 HB2 -0.20 -0.10 -0.02 -0.04 2.97 2.61 1g40B1 CYS 62 HB3 -0.25 -0.04 0.17 -0.04 2.97 2.80 1g40B1 ILE 63 H -0.02 0.59 0.24 -0.55 8.25 8.51 1g40B1 ILE 63 HA 0.06 0.17 0.60 -0.75 4.18 4.25 1g40B1 ILE 63 HB -0.03 0.09 -0.17 -0.04 1.89 1.74 1g40B1 ILE 63 HG12 0.04 -0.16 0.18 -0.04 1.49 1.51 1g40B1 ILE 63 HG13 0.08 0.08 0.19 -0.04 1.21 1.52 1g40B1 ILE 63 HG23 -0.01 -0.01 -0.12 -0.04 0.93 0.75 1g40B1 ILE 63 HD13 -0.00 0.01 0.04 -0.04 0.88 0.89 1g40B1 LYS 64 H 0.07 0.21 0.15 -0.55 8.42 8.29 1g40B1 LYS 64 HA 0.03 0.08 0.94 -0.75 4.32 4.62 1g40B1 LYS 64 HB2 0.04 0.01 -0.17 -0.04 1.87 1.70 1g40B1 LYS 64 HB3 0.00 -0.03 0.09 -0.04 1.79 1.81 1g40B1 LYS 64 HG2 -0.05 -0.04 -0.19 -0.04 1.46 1.14 1g40B1 LYS 64 HG3 -0.08 0.06 0.08 -0.04 1.46 1.48 1g40B1 LYS 64 HD2 -0.33 0.09 0.03 -0.04 1.69 1.44 1g40B1 LYS 64 HD3 -0.12 -0.09 -0.03 -0.04 1.68 1.40 1g40B1 LYS 64 HE2 -0.08 -0.08 -0.05 -0.04 2.99 2.73 1g40B1 LYS 64 HE3 -0.14 0.12 0.04 -0.04 2.99 2.97 1g40B1 ARG 65 H -0.01 0.36 0.15 -0.55 8.46 8.40 1g40B1 ARG 65 HA -0.01 0.04 0.45 -0.75 4.34 4.06 1g40B1 ARG 65 HB2 0.00 -0.11 -0.34 -0.04 1.90 1.41 1g40B1 ARG 65 HB3 -0.01 0.15 -0.09 -0.04 1.80 1.81 1g40B1 ARG 65 HG2 -0.00 0.00 0.10 -0.04 1.67 1.72 1g40B1 ARG 65 HG3 -0.00 0.08 0.23 -0.04 1.67 1.93 1g40B1 ARG 65 HD2 0.00 0.01 0.03 -0.04 3.22 3.22 1g40B1 ARG 65 HD3 0.00 -0.04 0.04 -0.04 3.22 3.18 1g40B1 ARG 66 H -0.02 0.17 0.12 -0.55 8.46 8.18 1g40B1 ARG 66 HA -0.04 0.17 0.78 -0.75 4.34 4.50 1g40B1 ARG 66 HB2 -0.02 -0.08 -0.00 -0.04 1.90 1.76 1g40B1 ARG 66 HB3 -0.03 0.17 -0.05 -0.04 1.80 1.86 1g40B1 ARG 66 HG2 -0.02 -0.01 -0.02 -0.04 1.67 1.58 1g40B1 ARG 66 HG3 -0.03 0.08 0.00 -0.04 1.67 1.68 1g40B1 ARG 66 HD2 -0.03 -0.08 -0.19 -0.04 3.22 2.89 1g40B1 ARG 66 HD3 -0.02 -0.01 -0.08 -0.04 3.22 3.08 1g40B1 CYS 67 H -0.11 0.25 0.38 -0.55 8.50 8.47 1g40B1 CYS 67 HA -0.24 0.04 0.62 -0.75 4.58 4.26 1g40B1 CYS 67 HB2 -0.40 0.62 0.20 -0.04 2.97 3.36 1g40B1 CYS 67 HB3 -0.53 -0.06 0.12 -0.04 2.97 2.45 1g40B1 PRO 68 HA 0.05 0.04 0.35 -0.51 4.44 4.38 1g40B1 PRO 68 HB2 0.15 0.07 -0.04 -0.04 2.28 2.42 1g40B1 PRO 68 HB3 0.07 -0.03 0.12 -0.04 2.02 2.14 1g40B1 PRO 68 HG2 0.06 -0.02 0.05 -0.04 2.03 2.08 1g40B1 PRO 68 HG3 0.02 0.09 0.10 -0.04 2.03 2.20 1g40B1 PRO 68 HD2 0.04 0.03 0.10 -0.04 3.68 3.81 1g40B1 PRO 68 HD3 -0.09 0.22 0.34 -0.04 3.65 4.08 1g40B1 SER 69 H 0.10 0.06 0.10 -0.55 8.46 8.17 1g40B1 SER 69 HA 0.13 0.07 0.39 -0.75 4.49 4.34 1g40B1 SER 69 HB2 0.07 0.08 0.03 -0.04 3.95 4.08 1g40B1 SER 69 HB3 0.07 -0.03 0.12 -0.04 3.93 4.05 1g40B1 PRO 70 HA 0.10 -0.02 0.43 -0.51 4.44 4.44 1g40B1 PRO 70 HB2 -0.18 0.05 -0.00 -0.04 2.28 2.11 1g40B1 PRO 70 HB3 0.13 -0.01 0.14 -0.04 2.02 2.24 1g40B1 PRO 70 HG2 0.05 -0.01 0.00 -0.04 2.03 2.03 1g40B1 PRO 70 HG3 0.17 0.22 0.02 -0.04 2.03 2.40 1g40B1 PRO 70 HD2 0.13 -0.01 0.21 -0.04 3.68 3.97 1g40B1 PRO 70 HD3 0.30 0.22 0.26 -0.04 3.65 4.39 1g40B1 ARG 71 H -0.39 0.04 0.12 -0.55 8.46 7.68 1g40B1 ARG 71 HA -0.05 0.04 0.41 -0.75 4.34 3.98 1g40B1 ARG 71 HB2 -0.10 -0.09 0.03 -0.04 1.90 1.70 1g40B1 ARG 71 HB3 -0.13 0.03 0.11 -0.04 1.80 1.78 1g40B1 ARG 71 HG2 -0.24 -0.01 0.07 -0.04 1.67 1.44 1g40B1 ARG 71 HG3 -0.28 0.08 -0.01 -0.04 1.67 1.42 1g40B1 ARG 71 HD2 -0.31 0.04 0.04 -0.04 3.22 2.95 1g40B1 ARG 71 HD3 -0.99 -0.04 0.08 -0.04 3.22 2.22 1g40B1 ASP 72 H -0.02 0.12 0.12 -0.55 8.40 8.08 1g40B1 ASP 72 HA -0.01 0.21 0.78 -0.75 4.63 4.86 1g40B1 ASP 72 HB2 -0.00 -0.03 0.11 -0.04 2.71 2.75 1g40B1 ASP 72 HB3 -0.00 -0.04 0.20 -0.04 2.70 2.82 1g40B1 ILE 73 H -0.02 0.05 -0.45 -0.55 8.25 7.28 1g40B1 ILE 73 HA -0.02 -0.05 0.41 -0.75 4.18 3.77 1g40B1 ILE 73 HB -0.07 -0.00 0.01 -0.04 1.89 1.78 1g40B1 ILE 73 HG12 -0.08 0.06 -0.02 -0.04 1.49 1.42 1g40B1 ILE 73 HG13 -0.04 -0.01 0.02 -0.04 1.21 1.14 1g40B1 ILE 73 HG23 -0.09 0.06 -0.21 -0.04 0.93 0.65 1g40B1 ILE 73 HD13 -0.05 -0.02 -0.01 -0.04 0.88 0.76 1g40B1 ASP 74 H -0.01 0.08 0.13 -0.55 8.40 8.05 1g40B1 ASP 74 HA -0.03 -0.03 0.36 -0.75 4.63 4.18 1g40B1 ASP 74 HB2 0.01 -0.02 0.16 -0.04 2.71 2.82 1g40B1 ASP 74 HB3 0.03 0.01 -0.01 -0.04 2.70 2.70 1g40B1 ASN 75 H -0.12 0.10 0.18 -0.55 8.53 8.14 1g40B1 ASN 75 HA -0.38 -0.06 0.32 -0.75 4.76 3.88 1g40B1 ASN 75 HB2 -0.47 0.30 0.28 -0.04 2.88 2.96 1g40B1 ASN 75 HB3 -1.12 0.02 0.32 -0.04 2.79 1.97 1g40B1 ASN 75 HD21 -2.39 -0.04 0.02 -0.04 7.03 4.57 1g40B1 ASN 75 HD22 -0.90 -0.00 0.04 -0.04 7.74 6.84 1g40B1 GLY 76 H -0.10 0.16 -0.14 -0.55 8.43 7.80 1g40B1 GLY 76 HA2 0.00 0.17 0.40 -0.51 4.01 4.07 1g40B1 GLY 76 HA3 0.04 -0.04 0.20 -0.51 4.01 3.70 1g40B1 GLN 77 H -0.06 0.55 0.16 -0.55 8.47 8.57 1g40B1 GLN 77 HA -0.08 0.20 0.96 -0.75 4.36 4.69 1g40B1 GLN 77 HB2 -0.07 -0.01 0.09 -0.04 2.15 2.12 1g40B1 GLN 77 HB3 -0.07 0.07 -0.00 -0.04 2.02 1.98 1g40B1 GLN 77 HG2 -0.04 0.12 -0.11 -0.04 2.40 2.33 1g40B1 GLN 77 HG3 -0.06 -0.13 -0.11 -0.04 2.39 2.04 1g40B1 GLN 77 HE21 0.03 0.00 -0.02 -0.04 6.97 6.94 1g40B1 GLN 77 HE22 0.01 -0.02 -0.05 -0.04 7.69 7.59 1g40B1 LEU 78 H -0.27 0.23 0.10 -0.55 8.37 7.89 1g40B1 LEU 78 HA -0.46 0.27 0.78 -0.75 4.35 4.19 1g40B1 LEU 78 HB2 -0.46 -0.08 -0.09 -0.04 1.64 0.97 1g40B1 LEU 78 HB3 -1.21 0.02 -0.11 -0.04 1.64 0.31 1g40B1 LEU 78 HG -0.35 -0.02 -0.04 -0.04 1.64 1.19 1g40B1 LEU 78 HD13 -0.21 0.01 0.03 -0.04 0.93 0.72 1g40B1 LEU 78 HD23 -0.11 -0.01 -0.12 -0.04 0.89 0.62 1g40B1 ASP 79 H -0.18 0.31 0.13 -0.55 8.40 8.12 1g40B1 ASP 79 HA -0.08 0.27 0.92 -0.75 4.63 4.98 1g40B1 ASP 79 HB2 -0.08 -0.02 0.16 -0.04 2.71 2.74 1g40B1 ASP 79 HB3 -0.05 0.00 0.22 -0.04 2.70 2.83 1g40B1 ILE 80 H -0.10 0.20 -0.71 -0.55 8.25 7.09 1g40B1 ILE 80 HA -0.03 0.13 0.49 -0.75 4.18 4.02 1g40B1 ILE 80 HB -0.04 -0.02 0.01 -0.04 1.89 1.80 1g40B1 ILE 80 HG12 -0.04 0.17 0.10 -0.04 1.49 1.68 1g40B1 ILE 80 HG13 -0.07 -0.16 -0.15 -0.04 1.21 0.78 1g40B1 ILE 80 HG23 0.01 -0.04 -0.01 -0.04 0.93 0.86 1g40B1 ILE 80 HD13 -0.02 0.00 -0.07 -0.04 0.88 0.75 1g40B1 GLY 81 H 0.02 0.12 -0.03 -0.55 8.43 8.00 1g40B1 GLY 81 HA2 0.00 0.17 0.58 -0.51 4.01 4.25 1g40B1 GLY 81 HA3 0.02 0.00 0.32 -0.51 4.01 3.84 1g40B1 GLY 82 H 0.05 0.15 0.15 -0.55 8.43 8.24 1g40B1 GLY 82 HA2 0.20 0.19 0.85 -0.51 4.01 4.75 1g40B1 GLY 82 HA3 0.09 0.05 0.31 -0.51 4.01 3.95 1g40B1 VAL 83 H 0.07 0.33 0.15 -0.55 8.24 8.24 1g40B1 VAL 83 HA 0.02 0.18 0.80 -0.75 4.13 4.37 1g40B1 VAL 83 HB 0.08 0.04 -0.41 -0.04 2.12 1.79 1g40B1 VAL 83 HG13 -0.11 0.05 -0.24 -0.04 0.97 0.63 1g40B1 VAL 83 HG23 0.03 -0.07 -0.18 -0.04 0.95 0.69 1g40B1 ASP 84 H -0.00 0.07 0.13 -0.55 8.40 8.05 1g40B1 ASP 84 HA -0.04 0.08 0.74 -0.75 4.63 4.66 1g40B1 ASP 84 HB2 0.03 -0.33 0.30 -0.04 2.71 2.67 1g40B1 ASP 84 HB3 -0.01 0.26 0.16 -0.04 2.70 3.08 1g40B1 PHE 85 H 0.11 -0.05 0.19 -0.55 8.34 8.03 1g40B1 PHE 85 HA -0.18 0.06 0.37 -0.75 4.62 4.12 1g40B1 PHE 85 HB2 -0.14 -0.01 -0.15 -0.04 3.15 2.81 1g40B1 PHE 85 HB3 -0.08 0.31 -0.33 -0.04 3.06 2.91 1g40B1 PHE 85 HD2 -0.05 -0.09 -0.35 -0.04 7.28 6.75 1g40B1 PHE 85 HE2 -0.03 -0.04 -0.20 -0.04 7.38 7.07 1g40B1 PHE 85 HZ -0.04 -0.35 -0.21 -0.04 7.32 6.68 1g40B1 GLY 86 H 0.09 -0.09 0.08 -0.55 8.43 7.96 1g40B1 GLY 86 HA2 0.18 0.25 0.91 -0.51 4.01 4.84 1g40B1 GLY 86 HA3 0.13 0.05 0.37 -0.51 4.01 4.05 1g40B1 SER 87 H 0.10 0.26 -0.13 -0.55 8.46 8.15 1g40B1 SER 87 HA 0.06 0.07 0.45 -0.75 4.49 4.32 1g40B1 SER 87 HB2 0.05 0.04 0.03 -0.04 3.95 4.03 1g40B1 SER 87 HB3 0.06 0.06 -0.35 -0.04 3.93 3.66 1g40B1 SER 88 H -0.01 0.19 0.07 -0.55 8.46 8.15 1g40B1 SER 88 HA -0.31 0.30 0.78 -0.75 4.49 4.51 1g40B1 SER 88 HB2 -0.54 0.03 -0.11 -0.04 3.95 3.29 1g40B1 SER 88 HB3 -0.49 -0.01 -0.01 -0.04 3.93 3.37 1g40B1 ILE 89 H -0.02 0.55 0.18 -0.55 8.25 8.40 1g40B1 ILE 89 HA -0.08 0.17 0.87 -0.75 4.18 4.38 1g40B1 ILE 89 HB -0.20 -0.01 0.01 -0.04 1.89 1.65 1g40B1 ILE 89 HG12 0.03 0.05 -0.08 -0.04 1.49 1.45 1g40B1 ILE 89 HG13 0.04 -0.06 -0.34 -0.04 1.21 0.81 1g40B1 ILE 89 HG23 -0.21 0.06 -0.14 -0.04 0.93 0.60 1g40B1 ILE 89 HD13 0.30 0.04 -0.03 -0.04 0.88 1.15 1g40B1 THR 90 H -0.11 0.18 0.11 -0.55 8.28 7.91 1g40B1 THR 90 HA -0.02 0.07 0.47 -0.75 4.39 4.15 1g40B1 THR 90 HB -0.07 -0.03 -0.01 -0.04 4.32 4.17 1g40B1 THR 90 HG23 -0.01 0.05 -0.08 -0.04 1.22 1.13 1g40B1 TYR 91 H 0.13 0.16 0.00 -0.55 8.29 8.03 1g40B1 TYR 91 HA -0.09 0.15 0.63 -0.75 4.56 4.49 1g40B1 TYR 91 HB2 -0.08 -0.03 0.03 -0.04 3.06 2.94 1g40B1 TYR 91 HB3 -0.09 0.03 -0.16 -0.04 2.98 2.72 1g40B1 TYR 91 HD2 -0.12 -0.07 -0.24 -0.04 7.15 6.68 1g40B1 TYR 91 HE2 -0.20 0.04 -0.09 -0.04 6.85 6.56 1g40B1 SER 92 H -0.11 0.66 0.19 -0.55 8.46 8.65 1g40B1 SER 92 HA -0.03 0.05 0.61 -0.75 4.49 4.36 1g40B1 SER 92 HB2 -0.05 0.00 0.05 -0.04 3.95 3.92 1g40B1 SER 92 HB3 -0.07 -0.02 0.10 -0.04 3.93 3.90 1g40B1 CYS 93 H -0.04 0.16 0.17 -0.55 8.50 8.24 1g40B1 CYS 93 HA -0.17 0.18 0.74 -0.75 4.58 4.58 1g40B1 CYS 93 HB2 -0.04 -0.06 -0.04 -0.04 2.97 2.79 1g40B1 CYS 93 HB3 -0.09 0.14 -0.09 -0.04 2.97 2.88 1g40B1 ASN 94 H -0.35 0.22 0.07 -0.55 8.53 7.93 1g40B1 ASN 94 HA -0.05 0.09 0.71 -0.75 4.76 4.75 1g40B1 ASN 94 HB2 -0.42 0.01 0.10 -0.04 2.88 2.54 1g40B1 ASN 94 HB3 -0.01 0.02 0.05 -0.04 2.79 2.81 1g40B1 ASN 94 HD21 0.13 0.01 -0.02 -0.04 7.03 7.11 1g40B1 ASN 94 HD22 0.18 -0.00 0.04 -0.04 7.74 7.91 1g40B1 SER 95 H 0.01 0.11 0.10 -0.55 8.46 8.13 1g40B1 SER 95 HA 0.00 0.03 0.32 -0.75 4.49 4.08 1g40B1 SER 95 HB2 0.02 0.03 0.00 -0.04 3.95 3.96 1g40B1 SER 95 HB3 0.02 0.02 0.12 -0.04 3.93 4.05 1g40B1 GLY 96 H -0.06 0.21 0.03 -0.55 8.43 8.06 1g40B1 GLY 96 HA2 -0.11 -0.06 0.32 -0.51 4.01 3.65 1g40B1 GLY 96 HA3 -0.06 0.06 0.78 -0.51 4.01 4.28 1g40B1 TYR 97 H 0.29 0.10 -0.06 -0.55 8.29 8.06 1g40B1 TYR 97 HA -0.14 0.13 0.06 -0.75 4.56 3.85 1g40B1 TYR 97 HB2 -0.13 -0.05 -0.19 -0.04 3.06 2.64 1g40B1 TYR 97 HB3 -0.10 0.06 -0.49 -0.04 2.98 2.41 1g40B1 TYR 97 HD2 -0.13 0.13 0.04 -0.04 7.15 7.16 1g40B1 TYR 97 HE2 -0.15 -0.03 -0.05 -0.04 6.85 6.58 1g40B1 HIS 98 H 0.07 0.45 0.05 -0.55 8.41 8.44 1g40B1 HIS 98 HA 0.02 0.10 0.91 -0.75 4.63 4.91 1g40B1 HIS 98 HB2 0.00 0.08 0.14 -0.04 3.26 3.45 1g40B1 HIS 98 HB3 0.00 -0.02 -0.00 -0.04 3.20 3.14 1g40B1 HIS 98 HD2 -0.02 0.05 0.04 -0.04 6.97 7.01 1g40B1 HIS 98 HE1 0.00 -0.09 0.00 -0.04 7.75 7.62 1g40B1 LEU 99 H 0.09 0.11 0.12 -0.55 8.37 8.14 1g40B1 LEU 99 HA -0.00 -0.00 0.52 -0.75 4.35 4.11 1g40B1 LEU 99 HB2 0.03 -0.05 0.15 -0.04 1.64 1.72 1g40B1 LEU 99 HB3 -0.01 0.10 -0.12 -0.04 1.64 1.57 1g40B1 LEU 99 HG -0.02 -0.03 -0.06 -0.04 1.64 1.50 1g40B1 LEU 99 HD13 0.03 -0.01 -0.01 -0.04 0.93 0.89 1g40B1 LEU 99 HD23 -0.11 0.02 -0.19 -0.04 0.89 0.56 1g40B1 ILE 100 H -0.02 0.52 0.23 -0.55 8.25 8.42 1g40B1 ILE 100 HA -0.01 0.04 0.80 -0.75 4.18 4.26 1g40B1 ILE 100 HB -0.02 0.15 0.21 -0.04 1.89 2.19 1g40B1 ILE 100 HG12 0.02 -0.05 -0.04 -0.04 1.49 1.38 1g40B1 ILE 100 HG13 0.02 0.14 0.17 -0.04 1.21 1.49 1g40B1 ILE 100 HG23 -0.01 -0.04 -0.02 -0.04 0.93 0.81 1g40B1 ILE 100 HD13 0.00 -0.05 -0.10 -0.04 0.88 0.69 1g40B1 GLY 101 H -0.02 0.34 0.05 -0.55 8.43 8.25 1g40B1 GLY 101 HA2 -0.02 -0.05 0.23 -0.51 4.01 3.66 1g40B1 GLY 101 HA3 -0.04 0.23 0.64 -0.51 4.01 4.32 1g40B1 GLU 102 H -0.01 0.10 0.09 -0.55 8.60 8.24 1g40B1 GLU 102 HA 0.01 0.02 0.45 -0.75 4.29 4.03 1g40B1 GLU 102 HB2 0.03 -0.02 0.11 -0.04 2.09 2.17 1g40B1 GLU 102 HB3 0.04 0.05 0.06 -0.04 1.99 2.10 1g40B1 GLU 102 HG2 0.04 -0.03 0.04 -0.04 2.34 2.36 1g40B1 GLU 102 HG3 0.06 -0.02 -0.01 -0.04 2.34 2.33 1g40B1 SER 103 H 0.02 0.10 0.13 -0.55 8.46 8.16 1g40B1 SER 103 HA 0.01 0.16 0.76 -0.75 4.49 4.67 1g40B1 SER 103 HB2 0.02 0.08 0.09 -0.04 3.95 4.10 1g40B1 SER 103 HB3 0.02 -0.03 0.23 -0.04 3.93 4.11 1g40B1 LYS 104 H 0.03 0.38 -0.07 -0.55 8.42 8.20 1g40B1 LYS 104 HA 0.04 0.03 0.31 -0.75 4.32 3.94 1g40B1 LYS 104 HB2 -0.00 0.16 -0.18 -0.04 1.87 1.81 1g40B1 LYS 104 HB3 -0.17 -0.06 -0.25 -0.04 1.79 1.27 1g40B1 LYS 104 HG2 -0.10 -0.04 -0.43 -0.04 1.46 0.84 1g40B1 LYS 104 HG3 -0.03 0.02 0.04 -0.04 1.46 1.46 1g40B1 LYS 104 HD2 -0.02 0.02 -0.04 -0.04 1.69 1.62 1g40B1 LYS 104 HD3 -0.14 -0.06 -0.13 -0.04 1.68 1.31 1g40B1 LYS 104 HE2 -0.06 0.05 -0.09 -0.04 2.99 2.84 1g40B1 LYS 104 HE3 -0.03 -0.00 -0.03 -0.04 2.99 2.90 1g40B1 SER 105 H 0.06 0.65 0.18 -0.55 8.46 8.80 1g40B1 SER 105 HA 0.08 0.18 1.01 -0.75 4.49 5.00 1g40B1 SER 105 HB2 0.29 0.06 0.10 -0.04 3.95 4.36 1g40B1 SER 105 HB3 0.07 -0.06 -0.09 -0.04 3.93 3.81 1g40B1 TYR 106 H 0.31 0.20 0.20 -0.55 8.29 8.44 1g40B1 TYR 106 HA 0.16 0.24 0.88 -0.75 4.56 5.08 1g40B1 TYR 106 HB2 0.03 -0.04 0.03 -0.04 3.06 3.04 1g40B1 TYR 106 HB3 -0.03 0.11 -0.10 -0.04 2.98 2.92 1g40B1 TYR 106 HD2 0.03 0.01 -0.10 -0.04 7.15 7.05 1g40B1 TYR 106 HE2 0.03 0.02 -0.11 -0.04 6.85 6.74 1g40B1 CYS 107 H 0.17 0.21 0.02 -0.55 8.50 8.34 1g40B1 CYS 107 HA -0.02 -0.06 0.47 -0.75 4.58 4.22 1g40B1 CYS 107 HB2 -1.22 0.00 0.01 -0.04 2.97 1.72 1g40B1 CYS 107 HB3 -0.38 -0.09 -0.01 -0.04 2.97 2.45 1g40B1 GLU 108 H -0.04 0.18 -0.26 -0.55 8.60 7.93 1g40B1 GLU 108 HA -0.16 -0.18 0.08 -0.75 4.29 3.27 1g40B1 GLU 108 HB2 -0.04 0.58 0.23 -0.04 2.09 2.82 1g40B1 GLU 108 HB3 -0.08 -0.02 0.03 -0.04 1.99 1.87 1g40B1 GLU 108 HG2 0.02 -0.05 -0.06 -0.04 2.34 2.22 1g40B1 GLU 108 HG3 -0.01 0.00 0.02 -0.04 2.34 2.32 1g40B1 LEU 109 H -0.32 -0.01 0.01 -0.55 8.37 7.50 1g40B1 LEU 109 HA -2.26 0.19 0.68 -0.75 4.35 2.21 1g40B1 LEU 109 HB2 -0.07 -0.24 0.17 -0.04 1.64 1.46 1g40B1 LEU 109 HB3 -0.69 0.22 0.10 -0.04 1.64 1.24 1g40B1 LEU 109 HG -0.24 -0.05 -0.04 -0.04 1.64 1.27 1g40B1 LEU 109 HD13 -0.16 -0.00 -0.10 -0.04 0.93 0.63 1g40B1 LEU 109 HD23 -0.11 0.01 -0.04 -0.04 0.89 0.71 1g40B1 GLY 110 H 0.36 0.14 0.08 -0.55 8.43 8.46 1g40B1 GLY 110 HA2 0.10 -0.02 0.34 -0.51 4.01 3.92 1g40B1 GLY 110 HA3 0.07 0.17 0.69 -0.51 4.01 4.43 1g40B1 SER 111 H 0.22 0.20 0.12 -0.55 8.46 8.45 1g40B1 SER 111 HA -0.09 0.15 0.07 -0.75 4.49 3.87 1g40B1 SER 111 HB2 0.12 0.07 -0.21 -0.04 3.95 3.90 1g40B1 SER 111 HB3 -0.15 -0.12 -0.21 -0.04 3.93 3.41 1g40B1 THR 112 H -0.26 0.19 0.08 -0.55 8.28 7.74 1g40B1 THR 112 HA -0.68 0.29 0.74 -0.75 4.39 3.98 1g40B1 THR 112 HB -0.17 -0.07 0.24 -0.04 4.32 4.28 1g40B1 THR 112 HG23 -0.15 0.01 0.16 -0.04 1.22 1.20 1g40B1 GLY 113 H -0.57 -0.08 -0.23 -0.55 8.43 7.00 1g40B1 GLY 113 HA2 -0.20 -0.03 0.24 -0.51 4.01 3.51 1g40B1 GLY 113 HA3 -0.15 0.10 0.40 -0.51 4.01 3.85 1g40B1 SER 114 H 0.10 0.05 0.00 -0.55 8.46 8.07 1g40B1 SER 114 HA 0.53 0.08 0.10 -0.75 4.49 4.44 1g40B1 SER 114 HB2 -0.02 0.06 -0.16 -0.04 3.95 3.78 1g40B1 SER 114 HB3 0.12 0.21 0.21 -0.04 3.93 4.43 1g40B1 MET 115 H -0.06 0.29 -0.03 -0.55 8.47 8.12 1g40B1 MET 115 HA -0.02 0.11 0.45 -0.75 4.52 4.31 1g40B1 MET 115 HB2 0.03 -0.05 -0.27 -0.04 2.15 1.82 1g40B1 MET 115 HB3 -0.01 -0.04 0.17 -0.04 2.03 2.11 1g40B1 MET 115 HG2 0.01 0.10 0.13 -0.04 2.63 2.83 1g40B1 MET 115 HG3 0.01 -0.02 0.05 -0.04 2.56 2.57 1g40B1 MET 115 HE3 0.02 -0.01 0.11 -0.04 2.10 2.17 1g40B1 VAL 116 H 0.00 0.13 0.16 -0.55 8.24 7.99 1g40B1 VAL 116 HA 0.03 0.11 0.67 -0.75 4.13 4.18 1g40B1 VAL 116 HB 0.07 0.02 0.17 -0.04 2.12 2.34 1g40B1 VAL 116 HG13 0.21 0.05 0.00 -0.04 0.97 1.19 1g40B1 VAL 116 HG23 0.07 -0.00 0.04 -0.04 0.95 1.01 1g40B1 TRP 117 H 0.67 0.11 0.21 -0.55 7.97 8.41 1g40B1 TRP 117 HA -0.03 -0.43 0.70 -0.75 4.62 4.10 1g40B1 TRP 117 HB2 0.02 -0.02 0.01 -0.04 3.23 3.19 1g40B1 TRP 117 HB3 0.01 0.05 -0.17 -0.04 3.23 3.09 1g40B1 TRP 117 HD1 0.01 -0.07 0.15 -0.04 7.22 7.27 1g40B1 TRP 117 HE1 0.02 0.08 -0.07 -0.04 10.20 10.20 1g40B1 TRP 117 HE3 0.03 -0.08 -0.35 -0.04 7.59 7.15 1g40B1 TRP 117 HZ2 0.02 0.23 -0.09 -0.04 7.44 7.56 1g40B1 TRP 117 HZ3 0.01 0.03 -0.06 -0.04 7.13 7.06 1g40B1 TRP 117 HH2 0.01 0.06 0.05 -0.04 7.19 7.27 1g40B1 ASN 118 H 0.29 0.25 0.24 -0.55 8.53 8.76 1g40B1 ASN 118 HA 0.09 0.36 1.55 -0.75 4.76 6.00 1g40B1 ASN 118 HB2 0.11 -0.01 0.07 -0.04 2.88 3.00 1g40B1 ASN 118 HB3 0.08 0.01 0.01 -0.04 2.79 2.84 1g40B1 ASN 118 HD21 0.02 0.01 0.00 -0.04 7.03 7.02 1g40B1 ASN 118 HD22 0.02 -0.05 -0.03 -0.04 7.74 7.64 1g40B1 PRO 119 HA -0.05 0.21 0.71 -0.51 4.44 4.79 1g40B1 PRO 119 HB2 -0.17 -0.11 -0.01 -0.04 2.28 1.95 1g40B1 PRO 119 HB3 -0.13 0.14 0.09 -0.04 2.02 2.08 1g40B1 PRO 119 HG2 0.02 0.31 0.01 -0.04 2.03 2.34 1g40B1 PRO 119 HG3 0.01 -0.07 0.05 -0.04 2.03 1.98 1g40B1 PRO 119 HD2 0.11 -0.13 0.32 -0.04 3.68 3.94 1g40B1 PRO 119 HD3 0.08 0.11 -0.05 -0.04 3.65 3.75 1g40B1 GLU 120 H -0.04 0.25 -1.08 -0.55 8.60 7.17 1g40B1 GLU 120 HA -0.17 0.02 0.55 -0.75 4.29 3.94 1g40B1 GLU 120 HB2 -0.13 -0.08 -0.02 -0.04 2.09 1.82 1g40B1 GLU 120 HB3 -0.01 -0.02 -0.14 -0.04 1.99 1.77 1g40B1 GLU 120 HG2 0.05 -0.02 -0.03 -0.04 2.34 2.30 1g40B1 GLU 120 HG3 -0.00 0.06 -0.05 -0.04 2.34 2.31 1g40B1 ALA 121 H -0.11 0.54 0.18 -0.55 8.40 8.47 1g40B1 ALA 121 HA -0.04 -0.03 0.24 -0.75 4.34 3.75 1g40B1 ALA 121 HB3 -0.04 0.08 0.11 -0.04 1.41 1.52 1g40B1 PRO 122 HA -0.05 -0.23 0.49 -0.51 4.44 4.14 1g40B1 PRO 122 HB2 -0.03 0.06 0.16 -0.04 2.28 2.43 1g40B1 PRO 122 HB3 -0.02 0.01 0.07 -0.04 2.02 2.04 1g40B1 PRO 122 HG2 -0.02 0.03 0.08 -0.04 2.03 2.08 1g40B1 PRO 122 HG3 -0.02 -0.00 0.06 -0.04 2.03 2.02 1g40B1 PRO 122 HD2 -0.03 0.13 0.20 -0.04 3.68 3.94 1g40B1 PRO 122 HD3 -0.03 0.07 0.03 -0.04 3.65 3.68 1g40B1 ILE 123 H -0.06 -0.05 0.12 -0.55 8.25 7.71 1g40B1 ILE 123 HA -0.14 0.10 0.24 -0.75 4.18 3.62 1g40B1 ILE 123 HB -0.03 -0.00 -0.16 -0.04 1.89 1.66 1g40B1 ILE 123 HG12 -0.04 -0.04 0.01 -0.04 1.49 1.39 1g40B1 ILE 123 HG13 -0.05 -0.07 -0.09 -0.04 1.21 0.96 1g40B1 ILE 123 HG23 -0.08 0.10 -0.31 -0.04 0.93 0.60 1g40B1 ILE 123 HD13 -0.09 0.00 0.00 -0.04 0.88 0.75 1g40B1 CYS 124 H -0.10 0.17 -0.08 -0.55 8.50 7.95 1g40B1 CYS 124 HA -0.01 -0.00 0.42 -0.75 4.58 4.23 1g40B1 CYS 124 HB2 -0.06 -0.10 0.02 -0.04 2.97 2.79 1g40B1 CYS 124 HB3 -0.12 0.50 0.26 -0.04 2.97 3.56 1g40B1 GLU 125 H 0.05 0.68 0.19 -0.55 8.60 8.98 1g40B1 GLU 125 HA 0.26 0.04 0.48 -0.75 4.29 4.30 1g40B1 GLU 125 HB2 0.10 0.15 -0.27 -0.04 2.09 2.04 1g40B1 GLU 125 HB3 0.03 0.04 -0.39 -0.04 1.99 1.63 1g40B1 GLU 125 HG2 0.02 0.03 -0.01 -0.04 2.34 2.33 1g40B1 GLU 125 HG3 0.05 -0.03 0.02 -0.04 2.34 2.33 1g40B1 SER 126 H -0.01 0.05 -0.01 -0.55 8.46 7.94 1g40B1 SER 126 HA -0.03 -0.08 0.38 -0.75 4.49 4.01 1g40B1 SER 126 HB2 0.01 -0.05 0.03 -0.04 3.95 3.90 1g40B1 SER 126 HB3 0.04 0.31 -0.06 -0.04 3.93 4.19 1g40B1 VAL 127 H -0.08 0.10 0.10 -0.55 8.24 7.81 1g40B1 VAL 127 HA -0.11 0.01 0.35 -0.75 4.13 3.63 1g40B1 VAL 127 HB -0.01 0.31 0.08 -0.04 2.12 2.46 1g40B1 VAL 127 HG13 -0.06 -0.02 -0.02 -0.04 0.97 0.82 1g40B1 VAL 127 HG23 -0.03 -0.01 -0.02 -0.04 0.95 0.84 1g40B1 LYS 128 H -0.22 0.22 -0.00 -0.55 8.42 7.86 1g40B1 LYS 128 HA -0.39 0.21 0.46 -0.75 4.32 3.86 1g40B1 LYS 128 HB2 -1.54 0.06 -0.12 -0.04 1.87 0.23 1g40B1 LYS 128 HB3 -1.12 0.12 -0.37 -0.04 1.79 0.38 1g40B1 LYS 128 HG2 -0.36 -0.01 -0.17 -0.04 1.46 0.87 1g40B1 LYS 128 HG3 -0.27 -0.15 -0.14 -0.04 1.46 0.86 1g40B1 LYS 128 HD2 -0.19 -0.02 -0.45 -0.04 1.69 0.99 1g40B1 LYS 128 HD3 -0.11 0.05 -0.26 -0.04 1.68 1.32 1g40B1 LYS 128 HE2 0.05 0.03 -0.06 -0.04 2.99 2.98 1g40B1 LYS 128 HE3 -0.05 -0.03 -0.03 -0.04 2.99 2.84 1g40B1 CYS 129 H -0.22 0.47 0.16 -0.55 8.50 8.36 1g40B1 CYS 129 HA -0.22 0.01 0.81 -0.75 4.58 4.43 1g40B1 CYS 129 HB2 0.04 0.15 -0.13 -0.04 2.97 3.00 1g40B1 CYS 129 HB3 -0.06 0.01 -0.01 -0.04 2.97 2.87 1g40B1 GLN 130 H 0.19 0.11 0.02 -0.55 8.47 8.25 1g40B1 GLN 130 HA 0.73 0.12 0.79 -0.75 4.36 5.25 1g40B1 GLN 130 HB2 0.32 0.05 -0.05 -0.04 2.15 2.42 1g40B1 GLN 130 HB3 0.40 -0.05 0.10 -0.04 2.02 2.43 1g40B1 GLN 130 HG2 0.41 0.02 -0.21 -0.04 2.40 2.58 1g40B1 GLN 130 HG3 0.19 -0.00 -0.15 -0.04 2.39 2.39 1g40B1 GLN 130 HE21 0.21 -0.01 -0.06 -0.04 6.97 7.07 1g40B1 GLN 130 HE22 0.45 -0.03 -0.04 -0.04 7.69 8.03 1g40B1 SER 131 H 0.12 0.05 0.02 -0.55 8.46 8.11 1g40B1 SER 131 HA 0.08 0.33 0.44 -0.75 4.49 4.58 1g40B1 SER 131 HB2 -0.34 -0.12 -0.02 -0.04 3.95 3.43 1g40B1 SER 131 HB3 -0.09 -0.05 0.08 -0.04 3.93 3.83 1g40B1 PRO 132 HA -0.46 0.01 0.34 -0.51 4.44 3.82 1g40B1 PRO 132 HB2 -0.90 0.07 -0.08 -0.04 2.28 1.33 1g40B1 PRO 132 HB3 -1.30 -0.04 0.07 -0.04 2.02 0.71 1g40B1 PRO 132 HG2 -0.16 0.01 0.01 -0.04 2.03 1.85 1g40B1 PRO 132 HG3 -0.06 -0.00 0.06 -0.04 2.03 1.99 1g40B1 PRO 132 HD2 0.08 0.07 0.17 -0.04 3.68 3.96 1g40B1 PRO 132 HD3 0.47 0.29 0.31 -0.04 3.65 4.68 1g40B1 PRO 133 HA -0.24 0.07 0.45 -0.51 4.44 4.22 1g40B1 PRO 133 HB2 -0.12 0.08 0.01 -0.04 2.28 2.21 1g40B1 PRO 133 HB3 -0.09 0.01 0.08 -0.04 2.02 1.98 1g40B1 PRO 133 HG2 -0.31 0.02 -0.03 -0.04 2.03 1.66 1g40B1 PRO 133 HG3 -0.18 0.02 0.02 -0.04 2.03 1.85 1g40B1 PRO 133 HD2 -0.96 0.04 0.17 -0.04 3.68 2.89 1g40B1 PRO 133 HD3 -0.15 0.14 0.10 -0.04 3.65 3.69 1g40B1 SER 134 H -0.10 0.09 0.14 -0.55 8.46 8.04 1g40B1 SER 134 HA -0.06 0.06 0.64 -0.75 4.49 4.37 1g40B1 SER 134 HB2 -0.03 0.17 0.14 -0.04 3.95 4.19 1g40B1 SER 134 HB3 0.02 -0.03 0.14 -0.04 3.93 4.02 1g40B1 ILE 135 H -0.05 0.12 -0.01 -0.55 8.25 7.76 1g40B1 ILE 135 HA -0.02 0.10 0.47 -0.75 4.18 3.98 1g40B1 ILE 135 HB -0.00 -0.05 0.06 -0.04 1.89 1.86 1g40B1 ILE 135 HG12 0.10 0.03 -0.10 -0.04 1.49 1.48 1g40B1 ILE 135 HG13 -0.02 -0.14 -0.28 -0.04 1.21 0.73 1g40B1 ILE 135 HG23 0.16 0.05 -0.00 -0.04 0.93 1.10 1g40B1 ILE 135 HD13 0.04 0.03 -0.16 -0.04 0.88 0.75 1g40B1 SER 136 H -0.03 0.16 0.10 -0.55 8.46 8.13 1g40B1 SER 136 HA -0.05 0.10 0.63 -0.75 4.49 4.41 1g40B1 SER 136 HB2 -0.03 -0.00 0.22 -0.04 3.95 4.10 1g40B1 SER 136 HB3 -0.03 0.02 0.08 -0.04 3.93 3.96 1g40B1 ASN 137 H -0.10 0.28 0.29 -0.55 8.53 8.45 1g40B1 ASN 137 HA -0.21 -0.00 0.30 -0.75 4.76 4.10 1g40B1 ASN 137 HB2 -0.17 0.46 0.64 -0.04 2.88 3.77 1g40B1 ASN 137 HB3 -0.66 -0.06 0.30 -0.04 2.79 2.33 1g40B1 ASN 137 HD21 -0.02 -0.02 -0.04 -0.04 7.03 6.90 1g40B1 ASN 137 HD22 -0.05 0.03 -0.24 -0.04 7.74 7.43 1g40B1 GLY 138 H -0.12 0.35 0.11 -0.55 8.43 8.22 1g40B1 GLY 138 HA2 -0.15 -0.07 0.46 -0.51 4.01 3.73 1g40B1 GLY 138 HA3 -0.10 0.16 0.29 -0.51 4.01 3.86 1g40B1 ARG 139 H -0.09 0.30 -0.06 -0.55 8.46 8.07 1g40B1 ARG 139 HA -0.10 0.19 0.88 -0.75 4.34 4.55 1g40B1 ARG 139 HB2 -0.12 -0.04 -0.11 -0.04 1.90 1.59 1g40B1 ARG 139 HB3 -0.21 0.05 0.04 -0.04 1.80 1.64 1g40B1 ARG 139 HG2 -0.13 0.03 -0.07 -0.04 1.67 1.46 1g40B1 ARG 139 HG3 -0.12 0.06 -0.09 -0.04 1.67 1.48 1g40B1 ARG 139 HD2 -0.11 -0.18 -0.46 -0.04 3.22 2.44 1g40B1 ARG 139 HD3 -0.09 0.04 -0.24 -0.04 3.22 2.90 1g40B1 HIS 140 H -0.44 0.24 0.14 -0.55 8.41 7.81 1g40B1 HIS 140 HA -0.36 0.05 1.05 -0.75 4.63 4.62 1g40B1 HIS 140 HB2 -0.47 0.07 -0.00 -0.04 3.26 2.82 1g40B1 HIS 140 HB3 -0.80 0.06 -0.06 -0.04 3.20 2.35 1g40B1 HIS 140 HD2 -0.24 -0.12 -0.11 -0.04 6.97 6.46 1g40B1 HIS 140 HE1 -0.12 -0.07 -0.05 -0.04 7.75 7.47 1g40B1 ASN 141 H -0.04 0.30 0.24 -0.55 8.53 8.49 1g40B1 ASN 141 HA -0.08 0.19 0.94 -0.75 4.76 5.06 1g40B1 ASN 141 HB2 -0.04 -0.05 -0.08 -0.04 2.88 2.66 1g40B1 ASN 141 HB3 -0.06 0.02 -0.09 -0.04 2.79 2.62 1g40B1 ASN 141 HD21 -0.10 0.01 -0.15 -0.04 7.03 6.75 1g40B1 ASN 141 HD22 -0.10 -0.13 -0.37 -0.04 7.74 7.11 1g40B1 GLY 142 H -0.04 0.29 0.19 -0.55 8.43 8.33 1g40B1 GLY 142 HA2 -0.02 0.01 0.41 -0.51 4.01 3.90 1g40B1 GLY 142 HA3 0.26 0.13 0.42 -0.51 4.01 4.31 1g40B1 TYR 143 H 0.24 0.10 0.18 -0.55 8.29 8.26 1g40B1 TYR 143 HA 0.03 0.10 0.61 -0.75 4.56 4.55 1g40B1 TYR 143 HB2 0.07 -0.05 0.16 -0.04 3.06 3.20 1g40B1 TYR 143 HB3 0.03 0.01 0.04 -0.04 2.98 3.02 1g40B1 TYR 143 HD2 0.08 0.02 0.07 -0.04 7.15 7.28 1g40B1 TYR 143 HE2 0.05 0.01 0.02 -0.04 6.85 6.89 1g40B1 GLU 144 H 0.08 0.03 0.03 -0.55 8.60 8.19 1g40B1 GLU 144 HA -0.05 0.22 0.82 -0.75 4.29 4.53 1g40B1 GLU 144 HB2 -0.08 -0.11 0.13 -0.04 2.09 1.99 1g40B1 GLU 144 HB3 -0.00 -0.00 -0.02 -0.04 1.99 1.93 1g40B1 GLU 144 HG2 -0.54 0.01 -0.33 -0.04 2.34 1.44 1g40B1 GLU 144 HG3 -0.10 0.24 -0.05 -0.04 2.34 2.39 1g40B1 ASP 145 H -0.18 0.06 0.09 -0.55 8.40 7.82 1g40B1 ASP 145 HA -0.28 0.21 0.72 -0.75 4.63 4.53 1g40B1 ASP 145 HB2 -0.36 -0.06 0.16 -0.04 2.71 2.41 1g40B1 ASP 145 HB3 -0.70 -0.01 -0.01 -0.04 2.70 1.94 1g40B1 PHE 146 H -0.18 0.04 0.12 -0.55 8.34 7.76 1g40B1 PHE 146 HA 0.11 0.11 0.36 -0.75 4.62 4.45 1g40B1 PHE 146 HB2 0.09 -0.06 0.10 -0.04 3.15 3.23 1g40B1 PHE 146 HB3 0.23 0.28 0.15 -0.04 3.06 3.67 1g40B1 PHE 146 HD2 0.10 -0.03 0.11 -0.04 7.28 7.42 1g40B1 PHE 146 HE2 0.02 0.02 0.01 -0.04 7.38 7.38 1g40B1 PHE 146 HZ -0.02 0.02 -0.00 -0.04 7.32 7.28 1g40B1 TYR 147 H 0.40 0.25 -0.13 -0.55 8.29 8.27 1g40B1 TYR 147 HA 0.14 0.15 0.80 -0.75 4.56 4.90 1g40B1 TYR 147 HB2 0.16 0.03 0.00 -0.04 3.06 3.21 1g40B1 TYR 147 HB3 0.13 -0.04 0.04 -0.04 2.98 3.07 1g40B1 TYR 147 HD2 0.22 0.01 -0.09 -0.04 7.15 7.25 1g40B1 TYR 147 HE2 0.13 -0.09 0.02 -0.04 6.85 6.87 1g40B1 THR 148 H 0.18 0.12 -0.27 -0.55 8.28 7.76 1g40B1 THR 148 HA 0.05 0.26 0.40 -0.75 4.39 4.35 1g40B1 THR 148 HB 0.02 -0.10 0.09 -0.04 4.32 4.29 1g40B1 THR 148 HG23 0.07 0.04 -0.09 -0.04 1.22 1.19 1g40B1 ASP 149 H -0.01 0.08 0.02 -0.55 8.40 7.94 1g40B1 ASP 149 HA -0.11 0.04 0.68 -0.75 4.63 4.49 1g40B1 ASP 149 HB2 -0.07 0.09 -0.03 -0.04 2.71 2.66 1g40B1 ASP 149 HB3 -0.04 -0.07 0.21 -0.04 2.70 2.75 1g40B1 GLY 150 H -0.04 0.04 0.14 -0.55 8.43 8.03 1g40B1 GLY 150 HA2 -0.04 0.25 0.50 -0.51 4.01 4.21 1g40B1 GLY 150 HA3 -0.02 -0.05 0.38 -0.51 4.01 3.81 1g40B1 SER 151 H -0.01 0.20 0.40 -0.55 8.46 8.51 1g40B1 SER 151 HA 0.04 0.06 0.62 -0.75 4.49 4.45 1g40B1 SER 151 HB2 0.11 -0.10 0.08 -0.04 3.95 4.00 1g40B1 SER 151 HB3 0.09 0.10 -0.19 -0.04 3.93 3.89 1g40B1 VAL 152 H 0.04 0.16 0.16 -0.55 8.24 8.06 1g40B1 VAL 152 HA 0.02 0.29 0.91 -0.75 4.13 4.59 1g40B1 VAL 152 HB 0.05 -0.02 0.17 -0.04 2.12 2.27 1g40B1 VAL 152 HG13 0.03 -0.00 -0.07 -0.04 0.97 0.88 1g40B1 VAL 152 HG23 0.03 0.00 -0.06 -0.04 0.95 0.88 1g40B1 VAL 153 H 0.02 0.59 0.39 -0.55 8.24 8.69 1g40B1 VAL 153 HA -0.20 0.18 1.01 -0.75 4.13 4.36 1g40B1 VAL 153 HB 0.14 -0.09 0.15 -0.04 2.12 2.28 1g40B1 VAL 153 HG13 -0.11 0.03 -0.09 -0.04 0.97 0.76 1g40B1 VAL 153 HG23 -0.24 0.03 -0.11 -0.04 0.95 0.59 1g40B1 THR 154 H 0.05 0.26 0.24 -0.55 8.28 8.28 1g40B1 THR 154 HA 0.11 0.03 0.82 -0.75 4.39 4.59 1g40B1 THR 154 HB 0.07 0.03 0.06 -0.04 4.32 4.44 1g40B1 THR 154 HG23 0.14 0.03 -0.02 -0.04 1.22 1.33 1g40B1 TYR 155 H 0.16 0.08 0.19 -0.55 8.29 8.16 1g40B1 TYR 155 HA -0.03 0.09 1.08 -0.75 4.56 4.95 1g40B1 TYR 155 HB2 -0.09 -0.09 0.07 -0.04 3.06 2.91 1g40B1 TYR 155 HB3 -0.08 0.20 0.16 -0.04 2.98 3.22 1g40B1 TYR 155 HD2 -0.10 -0.06 -0.38 -0.04 7.15 6.56 1g40B1 TYR 155 HE2 -0.27 -0.02 -0.07 -0.04 6.85 6.45 1g40B1 SER 156 H 0.00 0.67 0.27 -0.55 8.46 8.86 1g40B1 SER 156 HA -0.02 0.17 0.90 -0.75 4.49 4.79 1g40B1 SER 156 HB2 -0.06 -0.07 -0.16 -0.04 3.95 3.62 1g40B1 SER 156 HB3 -0.04 0.08 0.05 -0.04 3.93 3.97 1g40B1 CYS 157 H -0.04 0.21 0.15 -0.55 8.50 8.28 1g40B1 CYS 157 HA -0.10 0.14 0.91 -0.75 4.58 4.78 1g40B1 CYS 157 HB2 0.00 0.06 -0.09 -0.04 2.97 2.90 1g40B1 CYS 157 HB3 0.01 0.04 0.02 -0.04 2.97 3.00 1g40B1 ASN 158 H -0.20 0.25 0.06 -0.55 8.53 8.10 1g40B1 ASN 158 HA -0.03 0.11 0.56 -0.75 4.76 4.64 1g40B1 ASN 158 HB2 -0.20 0.07 -0.08 -0.04 2.88 2.64 1g40B1 ASN 158 HB3 0.02 -0.02 -0.00 -0.04 2.79 2.75 1g40B1 ASN 158 HD21 -0.16 -0.01 -0.26 -0.04 7.03 6.57 1g40B1 ASN 158 HD22 -0.33 0.16 -0.33 -0.04 7.74 7.20 1g40B1 SER 159 H 0.05 0.13 0.07 -0.55 8.46 8.15 1g40B1 SER 159 HA 0.05 0.07 0.48 -0.75 4.49 4.34 1g40B1 SER 159 HB2 0.03 -0.01 0.20 -0.04 3.95 4.13 1g40B1 SER 159 HB3 0.02 0.03 0.06 -0.04 3.93 4.00 1g40B1 GLY 160 H 0.08 0.14 0.35 -0.55 8.43 8.45 1g40B1 GLY 160 HA2 -0.07 -0.01 0.27 -0.51 4.01 3.69 1g40B1 GLY 160 HA3 -0.11 0.15 0.78 -0.51 4.01 4.32 1g40B1 TYR 161 H 0.07 0.13 0.26 -0.55 8.29 8.20 1g40B1 TYR 161 HA -0.04 0.13 0.54 -0.75 4.56 4.44 1g40B1 TYR 161 HB2 -0.04 0.01 -0.06 -0.04 3.06 2.92 1g40B1 TYR 161 HB3 -0.05 0.00 -0.09 -0.04 2.98 2.80 1g40B1 TYR 161 HD2 -0.03 -0.05 -0.52 -0.04 7.15 6.51 1g40B1 TYR 161 HE2 -0.03 -0.02 -0.11 -0.04 6.85 6.65 1g40B1 SER 162 H 0.05 0.70 0.31 -0.55 8.46 8.97 1g40B1 SER 162 HA -0.04 0.07 0.93 -0.75 4.49 4.69 1g40B1 SER 162 HB2 -0.04 0.16 0.14 -0.04 3.95 4.17 1g40B1 SER 162 HB3 -0.05 -0.00 -0.02 -0.04 3.93 3.82 1g40B1 LEU 163 H -0.28 0.06 0.14 -0.55 8.37 7.75 1g40B1 LEU 163 HA -0.21 0.26 0.51 -0.75 4.35 4.15 1g40B1 LEU 163 HB2 -1.23 -0.07 0.07 -0.04 1.64 0.38 1g40B1 LEU 163 HB3 -0.61 -0.03 -0.14 -0.04 1.64 0.82 1g40B1 LEU 163 HG -0.30 0.06 -0.10 -0.04 1.64 1.26 1g40B1 LEU 163 HD13 -0.11 0.00 -0.44 -0.04 0.93 0.35 1g40B1 LEU 163 HD23 -0.16 -0.04 -0.09 -0.04 0.89 0.56 1g40B1 ILE 164 H -0.16 0.26 0.27 -0.55 8.25 8.07 1g40B1 ILE 164 HA -0.03 0.17 0.93 -0.75 4.18 4.49 1g40B1 ILE 164 HB -0.06 -0.07 0.26 -0.04 1.89 1.98 1g40B1 ILE 164 HG12 -0.07 0.18 -0.01 -0.04 1.49 1.54 1g40B1 ILE 164 HG13 -0.05 -0.07 -0.03 -0.04 1.21 1.02 1g40B1 ILE 164 HG23 -0.04 0.02 0.01 -0.04 0.93 0.88 1g40B1 ILE 164 HD13 -0.07 0.03 -0.31 -0.04 0.88 0.49 1g40B1 GLY 165 H 0.20 0.24 0.11 -0.55 8.43 8.44 1g40B1 GLY 165 HA2 0.01 0.21 0.38 -0.51 4.01 4.09 1g40B1 GLY 165 HA3 0.08 -0.05 0.29 -0.51 4.01 3.81 1g40B1 ASN 166 H 0.04 0.17 0.16 -0.55 8.53 8.35 1g40B1 ASN 166 HA -0.00 0.16 0.67 -0.75 4.76 4.83 1g40B1 ASN 166 HB2 0.00 0.03 0.12 -0.04 2.88 2.99 1g40B1 ASN 166 HB3 -0.00 0.00 -0.05 -0.04 2.79 2.69 1g40B1 ASN 166 HD21 -0.01 -0.01 -0.06 -0.04 7.03 6.92 1g40B1 ASN 166 HD22 -0.01 0.01 -0.11 -0.04 7.74 7.59 1g40B1 SER 167 H 0.02 -0.03 0.19 -0.55 8.46 8.10 1g40B1 SER 167 HA -0.17 -0.00 0.05 -0.75 4.49 3.61 1g40B1 SER 167 HB2 -0.14 -0.04 0.19 -0.04 3.95 3.92 1g40B1 SER 167 HB3 -0.17 0.27 0.43 -0.04 3.93 4.43 1g40B1 GLY 168 H 0.06 -0.03 0.20 -0.55 8.43 8.11 1g40B1 GLY 168 HA2 0.04 0.11 0.29 -0.51 4.01 3.94 1g40B1 GLY 168 HA3 0.03 0.18 0.62 -0.51 4.01 4.32 1g40B1 VAL 169 H 0.01 0.54 0.39 -0.55 8.24 8.63 1g40B1 VAL 169 HA -0.00 0.20 0.91 -0.75 4.13 4.48 1g40B1 VAL 169 HB 0.15 -0.06 0.14 -0.04 2.12 2.31 1g40B1 VAL 169 HG13 0.18 0.01 -0.10 -0.04 0.97 1.01 1g40B1 VAL 169 HG23 -0.47 0.12 0.09 -0.04 0.95 0.65 1g40B1 LEU 170 H 0.05 0.18 0.07 -0.55 8.37 8.13 1g40B1 LEU 170 HA 0.03 0.41 1.02 -0.75 4.35 5.06 1g40B1 LEU 170 HB2 0.01 0.01 -0.03 -0.04 1.64 1.60 1g40B1 LEU 170 HB3 0.01 -0.00 0.14 -0.04 1.64 1.75 1g40B1 LEU 170 HG -0.02 -0.02 -0.20 -0.04 1.64 1.36 1g40B1 LEU 170 HD13 0.00 0.05 -0.09 -0.04 0.93 0.85 1g40B1 LEU 170 HD23 -0.01 -0.00 -0.05 -0.04 0.89 0.79 1g40B1 CYS 171 H -0.03 0.39 0.23 -0.55 8.50 8.54 1g40B1 CYS 171 HA -0.28 0.35 0.79 -0.75 4.58 4.69 1g40B1 CYS 171 HB2 -0.62 0.01 -0.05 -0.04 2.97 2.26 1g40B1 CYS 171 HB3 -0.22 0.15 0.16 -0.04 2.97 3.01 1g40B1 SER 172 H -0.16 0.41 0.07 -0.55 8.46 8.24 1g40B1 SER 172 HA -0.10 0.19 0.93 -0.75 4.49 4.75 1g40B1 SER 172 HB2 -0.06 0.00 -0.15 -0.04 3.95 3.70 1g40B1 SER 172 HB3 -0.06 0.05 0.15 -0.04 3.93 4.02 1g40B1 GLY 173 H -0.18 0.18 -0.16 -0.55 8.43 7.73 1g40B1 GLY 173 HA2 -0.12 -0.02 0.27 -0.51 4.01 3.62 1g40B1 GLY 173 HA3 -0.10 0.27 0.88 -0.51 4.01 4.55 1g40B1 GLY 174 H -0.28 -0.13 -0.06 -0.55 8.43 7.41 1g40B1 GLY 174 HA2 -0.35 0.06 0.34 -0.51 4.01 3.55 1g40B1 GLY 174 HA3 -0.17 0.21 0.93 -0.51 4.01 4.47 1g40B1 GLU 175 H -0.41 -0.05 -0.01 -0.55 8.60 7.58 1g40B1 GLU 175 HA -0.14 0.16 0.61 -0.75 4.29 4.16 1g40B1 GLU 175 HB2 -0.11 -0.10 -0.03 -0.04 2.09 1.81 1g40B1 GLU 175 HB3 -0.05 0.08 -0.10 -0.04 1.99 1.88 1g40B1 GLU 175 HG2 -0.06 0.11 -0.09 -0.04 2.34 2.26 1g40B1 GLU 175 HG3 -0.10 -0.08 -0.84 -0.04 2.34 1.28 1g40B1 TRP 176 H 0.07 0.20 0.08 -0.55 7.97 7.77 1g40B1 TRP 176 HA -0.01 0.14 0.55 -0.75 4.62 4.54 1g40B1 TRP 176 HB2 -0.00 0.01 0.13 -0.04 3.23 3.33 1g40B1 TRP 176 HB3 -0.01 0.04 -0.01 -0.04 3.23 3.20 1g40B1 TRP 176 HD1 0.02 0.02 0.03 -0.04 7.22 7.24 1g40B1 TRP 176 HE1 0.03 0.03 -0.05 -0.04 10.20 10.16 1g40B1 TRP 176 HE3 0.02 -0.01 -0.14 -0.04 7.59 7.43 1g40B1 TRP 176 HZ2 0.05 0.00 -0.19 -0.04 7.44 7.27 1g40B1 TRP 176 HZ3 -0.01 0.03 -0.05 -0.04 7.13 7.07 1g40B1 TRP 176 HH2 0.14 0.30 0.02 -0.04 7.19 7.61 1g40B1 SER 177 H 0.09 0.63 0.26 -0.55 8.46 8.90 1g40B1 SER 177 HA 0.06 0.21 1.06 -0.75 4.49 5.07 1g40B1 SER 177 HB2 0.01 -0.01 0.17 -0.04 3.95 4.08 1g40B1 SER 177 HB3 0.01 -0.00 -0.08 -0.04 3.93 3.82 1g40B1 ASP 178 H 0.04 0.17 -0.30 -0.55 8.40 7.76 1g40B1 ASP 178 HA -0.01 0.09 0.37 -0.75 4.63 4.32 1g40B1 ASP 178 HB2 0.00 0.28 0.41 -0.04 2.71 3.36 1g40B1 ASP 178 HB3 -0.01 -0.08 0.28 -0.04 2.70 2.84 1g40B1 PRO 179 HA -0.20 0.15 0.63 -0.51 4.44 4.51 1g40B1 PRO 179 HB2 -0.06 0.06 -0.03 -0.04 2.28 2.20 1g40B1 PRO 179 HB3 -0.04 0.01 0.06 -0.04 2.02 2.01 1g40B1 PRO 179 HG2 -0.04 0.06 0.17 -0.04 2.03 2.17 1g40B1 PRO 179 HG3 -0.02 0.05 0.07 -0.04 2.03 2.09 1g40B1 PRO 179 HD2 -0.02 0.13 0.17 -0.04 3.68 3.92 1g40B1 PRO 179 HD3 -0.00 0.09 0.12 -0.04 3.65 3.82 1g40B1 PRO 180 HA -0.15 0.33 0.59 -0.51 4.44 4.70 1g40B1 PRO 180 HB2 -0.20 0.00 -0.06 -0.04 2.28 1.99 1g40B1 PRO 180 HB3 -0.24 -0.06 0.02 -0.04 2.02 1.70 1g40B1 PRO 180 HG2 -0.39 0.02 0.15 -0.04 2.03 1.76 1g40B1 PRO 180 HG3 -1.19 -0.00 0.08 -0.04 2.03 0.87 1g40B1 PRO 180 HD2 -0.60 0.05 0.26 -0.04 3.68 3.34 1g40B1 PRO 180 HD3 -0.50 0.29 0.26 -0.04 3.65 3.67 1g40B1 THR 181 H -0.10 0.35 0.36 -0.55 8.28 8.34 1g40B1 THR 181 HA -0.06 0.14 0.90 -0.75 4.39 4.62 1g40B1 THR 181 HB -0.03 0.03 -0.04 -0.04 4.32 4.24 1g40B1 THR 181 HG23 -0.04 0.04 -0.09 -0.04 1.22 1.09 1g40B1 CYS 182 H -0.05 0.20 0.01 -0.55 8.50 8.11 1g40B1 CYS 182 HA -0.02 0.30 0.69 -0.75 4.58 4.80 1g40B1 CYS 182 HB2 -0.12 0.07 0.07 -0.04 2.97 2.95 1g40B1 CYS 182 HB3 -0.01 -0.05 0.01 -0.04 2.97 2.88 1g40B1 GLN 183 H 0.01 0.73 0.39 -0.55 8.47 9.05 1g40B1 GLN 183 HA 0.06 0.15 0.84 -0.75 4.36 4.66 1g40B1 GLN 183 HB2 -0.03 0.06 -0.00 -0.04 2.15 2.14 1g40B1 GLN 183 HB3 -0.02 -0.06 0.02 -0.04 2.02 1.92 1g40B1 GLN 183 HG2 -0.02 -0.01 -0.36 -0.04 2.40 1.98 1g40B1 GLN 183 HG3 -0.03 -0.02 -0.05 -0.04 2.39 2.25 1g40B1 GLN 183 HE21 -0.00 0.00 -0.02 -0.04 6.97 6.92 1g40B1 GLN 183 HE22 -0.01 -0.07 -0.02 -0.04 7.69 7.55 1g40B1 ILE 184 H -0.04 0.17 0.08 -0.55 8.25 7.90 1g40B1 ILE 184 HA -0.10 0.14 0.95 -0.75 4.18 4.41 1g40B1 ILE 184 HB -0.12 -0.03 0.25 -0.04 1.89 1.95 1g40B1 ILE 184 HG12 -0.50 0.15 0.08 -0.04 1.49 1.18 1g40B1 ILE 184 HG13 -0.43 -0.04 -0.10 -0.04 1.21 0.60 1g40B1 ILE 184 HG23 -0.16 -0.01 -0.07 -0.04 0.93 0.65 1g40B1 ILE 184 HD13 -0.17 -0.02 0.07 -0.04 0.88 0.71 1g40B1 VAL 185 H -0.05 0.44 -0.15 -0.55 8.24 7.93 1g40B1 VAL 185 HA -0.04 0.09 0.56 -0.75 4.13 3.98 1g40B1 VAL 185 HB -0.04 0.41 0.26 -0.04 2.12 2.71 1g40B1 VAL 185 HG13 -0.04 -0.22 -0.20 -0.04 0.97 0.48 1g40B1 VAL 185 HG23 -0.09 0.02 -0.27 -0.04 0.95 0.56 1g40B1 LYS 186 H -0.04 0.22 0.13 -0.55 8.42 8.18 1g40B1 LYS 186 HA -0.05 0.13 0.86 -0.75 4.32 4.52 1g40B1 LYS 186 HB2 -0.03 -0.10 0.07 -0.04 1.87 1.77 1g40B1 LYS 186 HB3 -0.03 0.37 0.08 -0.04 1.79 2.17 1g40B1 LYS 186 HG2 -0.03 -0.02 -0.04 -0.04 1.46 1.33 1g40B1 LYS 186 HG3 -0.03 0.00 -0.03 -0.04 1.46 1.36 1g40B1 LYS 186 HD2 -0.04 -0.11 -0.39 -0.04 1.69 1.11 1g40B1 LYS 186 HD3 -0.04 0.00 -0.10 -0.04 1.68 1.51 1g40B1 LYS 186 HE2 -0.03 -0.00 -0.10 -0.04 2.99 2.81 1g40B1 LYS 186 HE3 -0.04 -0.00 -0.18 -0.04 2.99 2.73 1g40B1 CYS 187 H -0.10 0.25 -0.18 -0.55 8.50 7.93 1g40B1 CYS 187 HA -0.14 0.13 0.59 -0.75 4.58 4.41 1g40B1 CYS 187 HB2 -0.44 0.04 -0.00 -0.04 2.97 2.52 1g40B1 CYS 187 HB3 -0.69 0.05 -0.08 -0.04 2.97 2.21 1g40B1 PRO 188 HA 0.06 0.14 0.66 -0.51 4.44 4.78 1g40B1 PRO 188 HB2 0.19 -0.01 0.12 -0.04 2.28 2.54 1g40B1 PRO 188 HB3 0.12 0.02 0.10 -0.04 2.02 2.22 1g40B1 PRO 188 HG2 0.50 0.05 -0.09 -0.04 2.03 2.44 1g40B1 PRO 188 HG3 0.21 0.02 0.04 -0.04 2.03 2.25 1g40B1 PRO 188 HD2 0.14 0.02 0.16 -0.04 3.68 3.96 1g40B1 PRO 188 HD3 0.08 0.34 0.25 -0.04 3.65 4.28 1g40B1 HIS 189 H 0.12 0.06 0.15 -0.55 8.41 8.20 1g40B1 HIS 189 HA 0.32 0.12 0.43 -0.75 4.63 4.75 1g40B1 HIS 189 HB2 0.10 -0.08 0.12 -0.04 3.26 3.36 1g40B1 HIS 189 HB3 0.14 0.06 -0.02 -0.04 3.20 3.34 1g40B1 HIS 189 HD2 -0.08 -0.01 0.07 -0.04 6.97 6.90 1g40B1 HIS 189 HE1 -0.06 -0.10 0.08 -0.04 7.75 7.63 1g40B1 PRO 190 HA -0.59 0.02 0.48 -0.51 4.44 3.84 1g40B1 PRO 190 HB2 -0.03 0.01 -0.08 -0.04 2.28 2.13 1g40B1 PRO 190 HB3 -0.90 0.06 0.03 -0.04 2.02 1.17 1g40B1 PRO 190 HG2 0.22 -0.02 0.12 -0.04 2.03 2.30 1g40B1 PRO 190 HG3 0.15 0.00 0.04 -0.04 2.03 2.18 1g40B1 PRO 190 HD2 0.44 0.05 0.22 -0.04 3.68 4.35 1g40B1 PRO 190 HD3 0.41 0.22 0.15 -0.04 3.65 4.38 1g40B1 THR 191 H -0.25 0.14 0.15 -0.55 8.28 7.76 1g40B1 THR 191 HA -0.05 0.11 0.75 -0.75 4.39 4.44 1g40B1 THR 191 HB -0.06 -0.02 0.02 -0.04 4.32 4.22 1g40B1 THR 191 HG23 -0.00 0.03 -0.01 -0.04 1.22 1.20 1g40B1 ILE 192 H -0.07 0.35 0.14 -0.55 8.25 8.12 1g40B1 ILE 192 HA -0.20 0.19 0.69 -0.75 4.18 4.11 1g40B1 ILE 192 HB -0.51 0.09 -0.31 -0.04 1.89 1.12 1g40B1 ILE 192 HG12 -0.24 -0.17 -0.31 -0.04 1.49 0.73 1g40B1 ILE 192 HG13 -0.33 0.12 0.11 -0.04 1.21 1.06 1g40B1 ILE 192 HG23 -0.04 0.03 -0.18 -0.04 0.93 0.70 1g40B1 ILE 192 HD13 -0.79 -0.03 -0.29 -0.04 0.88 -0.27 1g40B1 SER 193 H -0.15 0.22 0.15 -0.55 8.46 8.14 1g40B1 SER 193 HA -0.07 0.19 1.05 -0.75 4.49 4.90 1g40B1 SER 193 HB2 -0.10 0.01 0.12 -0.04 3.95 3.94 1g40B1 SER 193 HB3 -0.08 0.01 0.02 -0.04 3.93 3.84 1g40B1 ASN 194 H -0.06 0.22 0.13 -0.55 8.53 8.27 1g40B1 ASN 194 HA -0.09 -0.00 0.31 -0.75 4.76 4.23 1g40B1 ASN 194 HB2 -0.35 0.30 0.06 -0.04 2.88 2.84 1g40B1 ASN 194 HB3 -0.65 0.02 0.19 -0.04 2.79 2.31 1g40B1 ASN 194 HD21 -0.11 -0.02 -0.04 -0.04 7.03 6.82 1g40B1 ASN 194 HD22 -0.24 0.05 -0.11 -0.04 7.74 7.39 1g40B1 GLY 195 H -0.11 0.17 -0.42 -0.55 8.43 7.53 1g40B1 GLY 195 HA2 -0.22 0.19 0.67 -0.51 4.01 4.14 1g40B1 GLY 195 HA3 -0.12 -0.01 0.02 -0.51 4.01 3.38 1g40B1 TYR 196 H -0.42 0.76 0.09 -0.55 8.29 8.17 1g40B1 TYR 196 HA 0.07 0.14 0.62 -0.75 4.56 4.64 1g40B1 TYR 196 HB2 -0.03 0.04 -0.02 -0.04 3.06 3.01 1g40B1 TYR 196 HB3 -0.02 0.03 0.01 -0.04 2.98 2.96 1g40B1 TYR 196 HD2 -0.03 -0.02 -0.22 -0.04 7.15 6.84 1g40B1 TYR 196 HE2 -0.05 -0.05 -0.07 -0.04 6.85 6.64 1g40B1 LEU 197 H 0.26 0.18 -0.00 -0.55 8.37 8.26 1g40B1 LEU 197 HA 0.01 0.10 0.49 -0.75 4.35 4.20 1g40B1 LEU 197 HB2 -0.21 0.01 -0.27 -0.04 1.64 1.13 1g40B1 LEU 197 HB3 0.05 0.02 -0.10 -0.04 1.64 1.57 1g40B1 LEU 197 HG 0.18 0.06 -0.04 -0.04 1.64 1.80 1g40B1 LEU 197 HD13 0.39 0.00 0.06 -0.04 0.93 1.35 1g40B1 LEU 197 HD23 0.30 -0.02 -0.24 -0.04 0.89 0.89 1g40B1 SER 198 H -0.00 0.65 0.16 -0.55 8.46 8.72 1g40B1 SER 198 HA 0.08 0.11 0.84 -0.75 4.49 4.77 1g40B1 SER 198 HB2 0.13 0.05 -0.06 -0.04 3.95 4.03 1g40B1 SER 198 HB3 0.04 0.03 0.22 -0.04 3.93 4.18 1g40B1 SER 199 H 0.09 0.21 -0.42 -0.55 8.46 7.79 1g40B1 SER 199 HA 0.03 0.06 0.37 -0.75 4.49 4.20 1g40B1 SER 199 HB2 -0.02 0.20 0.13 -0.04 3.95 4.23 1g40B1 SER 199 HB3 -0.03 -0.16 0.08 -0.04 3.93 3.78 1g40B1 GLY 200 H 0.08 0.12 0.04 -0.55 8.43 8.13 1g40B1 GLY 200 HA2 0.12 0.02 0.34 -0.51 4.01 3.97 1g40B1 GLY 200 HA3 0.11 0.07 0.31 -0.51 4.01 3.99 1g40B1 PHE 201 H 0.26 0.10 0.04 -0.55 8.34 8.20 1g40B1 PHE 201 HA 0.23 0.16 0.66 -0.75 4.62 4.92 1g40B1 PHE 201 HB2 0.11 0.05 0.01 -0.04 3.15 3.27 1g40B1 PHE 201 HB3 0.07 -0.06 0.15 -0.04 3.06 3.18 1g40B1 PHE 201 HD2 0.12 -0.03 -0.04 -0.04 7.28 7.29 1g40B1 PHE 201 HE2 0.12 -0.02 -0.04 -0.04 7.38 7.40 1g40B1 PHE 201 HZ -0.03 -0.02 -0.03 -0.04 7.32 7.19 1g40B1 LYS 202 H -0.43 0.26 0.11 -0.55 8.42 7.81 1g40B1 LYS 202 HA -0.28 0.15 0.79 -0.75 4.32 4.22 1g40B1 LYS 202 HB2 -1.06 0.04 -0.20 -0.04 1.87 0.61 1g40B1 LYS 202 HB3 -0.39 -0.03 -0.15 -0.04 1.79 1.17 1g40B1 LYS 202 HG2 -0.07 -0.00 -0.13 -0.04 1.46 1.22 1g40B1 LYS 202 HG3 0.03 0.00 -0.33 -0.04 1.46 1.13 1g40B1 LYS 202 HD2 0.18 -0.02 -0.08 -0.04 1.69 1.74 1g40B1 LYS 202 HD3 -0.04 0.07 -0.05 -0.04 1.68 1.61 1g40B1 LYS 202 HE2 0.11 0.01 -0.07 -0.04 2.99 3.01 1g40B1 LYS 202 HE3 0.07 -0.02 -0.02 -0.04 2.99 2.98 1g40B1 ARG 203 H -0.30 0.09 0.08 -0.55 8.46 7.77 1g40B1 ARG 203 HA -0.28 0.12 0.55 -0.75 4.34 3.98 1g40B1 ARG 203 HB2 -0.13 -0.05 0.15 -0.04 1.90 1.83 1g40B1 ARG 203 HB3 -0.05 0.03 0.03 -0.04 1.80 1.77 1g40B1 ARG 203 HG2 0.02 0.03 -0.00 -0.04 1.67 1.68 1g40B1 ARG 203 HG3 -0.09 -0.03 0.01 -0.04 1.67 1.52 1g40B1 ARG 203 HD2 -0.03 -0.00 0.03 -0.04 3.22 3.17 1g40B1 ARG 203 HD3 -0.00 0.01 0.01 -0.04 3.22 3.20 1g40B1 SER 204 H -0.27 0.06 0.02 -0.55 8.46 7.72 1g40B1 SER 204 HA -0.23 0.29 0.90 -0.75 4.49 4.69 1g40B1 SER 204 HB2 -0.10 -0.04 -0.05 -0.04 3.95 3.72 1g40B1 SER 204 HB3 -0.10 -0.09 0.13 -0.04 3.93 3.83 1g40B1 TYR 205 H -0.10 0.57 0.06 -0.55 8.29 8.27 1g40B1 TYR 205 HA -0.07 0.00 0.51 -0.75 4.56 4.25 1g40B1 TYR 205 HB2 -0.15 0.10 -0.02 -0.04 3.06 2.94 1g40B1 TYR 205 HB3 -0.11 -0.07 0.00 -0.04 2.98 2.76 1g40B1 TYR 205 HD2 0.05 0.09 -0.19 -0.04 7.15 7.06 1g40B1 TYR 205 HE2 0.13 0.15 0.01 -0.04 6.85 7.10 1g40B1 SER 206 H 0.09 0.09 -0.03 -0.55 8.46 8.06 1g40B1 SER 206 HA -0.00 0.18 1.04 -0.75 4.49 4.95 1g40B1 SER 206 HB2 0.05 0.06 0.18 -0.04 3.95 4.20 1g40B1 SER 206 HB3 0.03 0.08 -0.01 -0.04 3.93 3.99 1g40B1 TYR 207 H 0.18 -0.01 0.17 -0.55 8.29 8.09 1g40B1 TYR 207 HA -0.09 0.33 0.47 -0.75 4.56 4.51 1g40B1 TYR 207 HB2 -0.04 -0.08 0.25 -0.04 3.06 3.15 1g40B1 TYR 207 HB3 -0.05 0.03 0.14 -0.04 2.98 3.06 1g40B1 TYR 207 HD2 -0.04 -0.03 0.09 -0.04 7.15 7.12 1g40B1 TYR 207 HE2 -0.03 -0.07 -0.12 -0.04 6.85 6.59 1g40B1 ASN 208 H 0.17 0.05 0.14 -0.55 8.53 8.35 1g40B1 ASN 208 HA -0.14 -0.08 0.79 -0.75 4.76 4.58 1g40B1 ASN 208 HB2 -0.07 -0.03 0.12 -0.04 2.88 2.86 1g40B1 ASN 208 HB3 0.01 0.25 0.27 -0.04 2.79 3.28 1g40B1 ASN 208 HD21 -0.47 -0.10 -0.56 -0.04 7.03 5.86 1g40B1 ASN 208 HD22 -0.04 -0.07 -0.32 -0.04 7.74 7.28 1g40B1 ASP 209 H -0.19 0.38 0.36 -0.55 8.40 8.40 1g40B1 ASP 209 HA -0.12 0.05 0.55 -0.75 4.63 4.36 1g40B1 ASP 209 HB2 -0.39 0.02 -0.04 -0.04 2.71 2.25 1g40B1 ASP 209 HB3 -0.34 0.03 0.14 -0.04 2.70 2.49 1g40B1 ASN 210 H -0.07 0.18 0.02 -0.55 8.53 8.12 1g40B1 ASN 210 HA -0.00 0.05 0.25 -0.75 4.76 4.30 1g40B1 ASN 210 HB2 -0.04 0.05 -0.09 -0.04 2.88 2.76 1g40B1 ASN 210 HB3 -0.04 0.02 0.07 -0.04 2.79 2.79 1g40B1 ASN 210 HD21 0.01 0.03 -0.07 -0.04 7.03 6.95 1g40B1 ASN 210 HD22 0.01 0.03 -0.09 -0.04 7.74 7.65 1g40B1 VAL 211 H -0.08 0.25 -0.15 -0.55 8.24 7.71 1g40B1 VAL 211 HA -0.11 0.02 0.29 -0.75 4.13 3.58 1g40B1 VAL 211 HB -0.12 -0.07 -0.17 -0.04 2.12 1.72 1g40B1 VAL 211 HG13 -0.01 0.11 0.09 -0.04 0.97 1.12 1g40B1 VAL 211 HG23 -0.44 0.01 -0.06 -0.04 0.95 0.42 1g40B1 ASP 212 H -0.12 0.13 0.11 -0.55 8.40 7.97 1g40B1 ASP 212 HA -0.16 0.12 0.36 -0.75 4.63 4.19 1g40B1 ASP 212 HB2 -0.05 -0.00 0.13 -0.04 2.71 2.74 1g40B1 ASP 212 HB3 -0.04 0.07 0.00 -0.04 2.70 2.69 1g40B1 PHE 213 H -0.04 0.15 -0.08 -0.55 8.34 7.81 1g40B1 PHE 213 HA -0.04 0.00 0.31 -0.75 4.62 4.14 1g40B1 PHE 213 HB2 -0.06 0.00 -0.03 -0.04 3.15 3.02 1g40B1 PHE 213 HB3 -0.08 -0.04 -0.29 -0.04 3.06 2.60 1g40B1 PHE 213 HD2 -0.04 -0.08 -0.25 -0.04 7.28 6.87 1g40B1 PHE 213 HE2 -0.10 0.02 -0.26 -0.04 7.38 6.99 1g40B1 PHE 213 HZ -0.28 -0.01 -0.17 -0.04 7.32 6.82 1g40B1 LYS 214 H -0.02 0.58 0.27 -0.55 8.42 8.70 1g40B1 LYS 214 HA -0.08 0.05 0.69 -0.75 4.32 4.23 1g40B1 LYS 214 HB2 -0.05 -0.01 0.12 -0.04 1.87 1.89 1g40B1 LYS 214 HB3 -0.19 0.08 0.22 -0.04 1.79 1.86 1g40B1 LYS 214 HG2 -0.21 0.15 -0.14 -0.04 1.46 1.21 1g40B1 LYS 214 HG3 -0.07 -0.04 0.03 -0.04 1.46 1.35 1g40B1 LYS 214 HD2 0.02 -0.03 0.01 -0.04 1.69 1.65 1g40B1 LYS 214 HD3 0.08 -0.01 -0.01 -0.04 1.68 1.70 1g40B1 LYS 214 HE2 0.09 -0.05 -0.02 -0.04 2.99 2.97 1g40B1 LYS 214 HE3 -0.12 0.10 -0.05 -0.04 2.99 2.89 1g40B1 CYS 215 H -0.11 0.13 0.12 -0.55 8.50 8.09 1g40B1 CYS 215 HA -0.19 0.02 0.38 -0.75 4.58 4.04 1g40B1 CYS 215 HB2 -0.04 -0.00 0.09 -0.04 2.97 2.97 1g40B1 CYS 215 HB3 0.02 0.05 0.06 -0.04 2.97 3.06 1g40B1 LYS 216 H -0.01 0.24 0.24 -0.55 8.42 8.34 1g40B1 LYS 216 HA -0.21 0.13 0.69 -0.75 4.32 4.18 1g40B1 LYS 216 HB2 0.03 0.50 0.22 -0.04 1.87 2.58 1g40B1 LYS 216 HB3 0.46 -0.06 0.01 -0.04 1.79 2.16 1g40B1 LYS 216 HG2 0.37 -0.09 0.07 -0.04 1.46 1.78 1g40B1 LYS 216 HG3 0.13 0.02 0.08 -0.04 1.46 1.64 1g40B1 LYS 216 HD2 0.16 0.01 -0.03 -0.04 1.69 1.79 1g40B1 LYS 216 HD3 0.22 -0.01 0.01 -0.04 1.68 1.86 1g40B1 LYS 216 HE2 0.31 -0.01 0.00 -0.04 2.99 3.25 1g40B1 LYS 216 HE3 0.27 0.01 -0.01 -0.04 2.99 3.21 1g40B1 TYR 217 H -0.32 0.13 0.12 -0.55 8.29 7.68 1g40B1 TYR 217 HA 0.00 0.05 0.18 -0.75 4.56 4.05 1g40B1 TYR 217 HB2 0.00 -0.00 0.10 -0.04 3.06 3.12 1g40B1 TYR 217 HB3 -0.02 0.03 0.23 -0.04 2.98 3.17 1g40B1 TYR 217 HD2 0.05 0.01 0.06 -0.04 7.15 7.23 1g40B1 TYR 217 HE2 0.06 0.01 0.02 -0.04 6.85 6.90 1g40B1 GLY 218 H -0.02 0.74 0.68 -0.55 8.43 9.28 1g40B1 GLY 218 HA2 -0.06 -0.01 0.31 -0.51 4.01 3.74 1g40B1 GLY 218 HA3 -0.15 0.15 0.93 -0.51 4.01 4.42 1g40B1 TYR 219 H 0.08 0.24 0.25 -0.55 8.29 8.30 1g40B1 TYR 219 HA -0.01 0.19 0.90 -0.75 4.56 4.89 1g40B1 TYR 219 HB2 -0.04 -0.04 -0.14 -0.04 3.06 2.81 1g40B1 TYR 219 HB3 -0.03 -0.10 -0.20 -0.04 2.98 2.61 1g40B1 TYR 219 HD2 -0.02 -0.05 -0.05 -0.04 7.15 6.99 1g40B1 TYR 219 HE2 0.03 -0.05 -0.10 -0.04 6.85 6.69 1g40B1 LYS 220 H 0.12 0.61 0.13 -0.55 8.42 8.72 1g40B1 LYS 220 HA 0.03 0.12 0.89 -0.75 4.32 4.60 1g40B1 LYS 220 HB2 0.02 -0.03 -0.06 -0.04 1.87 1.75 1g40B1 LYS 220 HB3 0.03 0.09 0.04 -0.04 1.79 1.90 1g40B1 LYS 220 HG2 0.01 0.17 -0.10 -0.04 1.46 1.50 1g40B1 LYS 220 HG3 0.01 -0.04 0.06 -0.04 1.46 1.45 1g40B1 LYS 220 HD2 0.01 -0.04 -0.02 -0.04 1.69 1.60 1g40B1 LYS 220 HD3 0.01 -0.01 -0.05 -0.04 1.68 1.60 1g40B1 LYS 220 HE2 0.00 -0.04 -0.00 -0.04 2.99 2.91 1g40B1 LYS 220 HE3 0.00 0.10 0.01 -0.04 2.99 3.07 1g40B1 LEU 221 H 0.01 0.14 0.13 -0.55 8.37 8.10 1g40B1 LEU 221 HA -0.04 -0.01 0.51 -0.75 4.35 4.06 1g40B1 LEU 221 HB2 0.01 -0.03 0.15 -0.04 1.64 1.73 1g40B1 LEU 221 HB3 -0.01 0.20 -0.09 -0.04 1.64 1.70 1g40B1 LEU 221 HG -0.00 -0.10 -0.04 -0.04 1.64 1.46 1g40B1 LEU 221 HD13 0.04 0.04 0.05 -0.04 0.93 1.03 1g40B1 LEU 221 HD23 -0.02 0.02 -0.16 -0.04 0.89 0.69 1g40B1 SER 222 H -0.05 0.53 0.29 -0.55 8.46 8.68 1g40B1 SER 222 HA -0.01 0.14 0.91 -0.75 4.49 4.77 1g40B1 SER 222 HB2 -0.02 0.00 0.11 -0.04 3.95 4.00 1g40B1 SER 222 HB3 -0.04 0.04 0.35 -0.04 3.93 4.24 1g40B1 GLY 223 H -0.01 0.51 -0.02 -0.55 8.43 8.36 1g40B1 GLY 223 HA2 -0.01 -0.00 0.29 -0.51 4.01 3.77 1g40B1 GLY 223 HA3 -0.04 0.08 0.61 -0.51 4.01 4.15 1g40B1 SER 224 H 0.01 0.18 0.10 -0.55 8.46 8.20 1g40B1 SER 224 HA 0.04 0.07 0.48 -0.75 4.49 4.32 1g40B1 SER 224 HB2 0.05 -0.02 0.14 -0.04 3.95 4.07 1g40B1 SER 224 HB3 0.10 0.15 0.08 -0.04 3.93 4.21 1g40B1 SER 225 H 0.07 0.14 0.07 -0.55 8.46 8.20 1g40B1 SER 225 HA 0.21 0.13 0.71 -0.75 4.49 4.78 1g40B1 SER 225 HB2 0.04 -0.02 0.16 -0.04 3.95 4.09 1g40B1 SER 225 HB3 0.06 -0.00 0.17 -0.04 3.93 4.12 1g40B1 SER 226 H 0.21 0.42 -0.02 -0.55 8.46 8.53 1g40B1 SER 226 HA -0.17 0.16 -0.07 -0.75 4.49 3.65 1g40B1 SER 226 HB2 -0.04 0.21 0.02 -0.04 3.95 4.10 1g40B1 SER 226 HB3 -0.01 0.21 0.14 -0.04 3.93 4.23 1g40B1 SER 227 H -0.10 0.03 -0.46 -0.55 8.46 7.39 1g40B1 SER 227 HA 0.18 0.19 0.94 -0.75 4.49 5.04 1g40B1 SER 227 HB2 -0.03 -0.02 -0.25 -0.04 3.95 3.60 1g40B1 SER 227 HB3 0.29 -0.00 -0.16 -0.04 3.93 4.01 1g40B1 THR 228 H 0.16 0.21 0.06 -0.55 8.28 8.16 1g40B1 THR 228 HA 0.00 0.45 0.65 -0.75 4.39 4.74 1g40B1 THR 228 HB 0.05 0.37 0.16 -0.04 4.32 4.85 1g40B1 THR 228 HG23 -0.03 0.01 0.05 -0.04 1.22 1.21 1g40B1 CYS 229 H -0.21 -0.05 0.35 -0.55 8.50 8.04 1g40B1 CYS 229 HA -0.62 0.05 0.65 -0.75 4.58 3.91 1g40B1 CYS 229 HB2 -0.73 -0.06 0.16 -0.04 2.97 2.31 1g40B1 CYS 229 HB3 -0.27 -0.00 -0.07 -0.04 2.97 2.59 1g40B1 SER 230 H -0.25 0.33 0.29 -0.55 8.46 8.28 1g40B1 SER 230 HA -0.07 0.15 0.92 -0.75 4.49 4.74 1g40B1 SER 230 HB2 -0.01 0.04 -0.09 -0.04 3.95 3.86 1g40B1 SER 230 HB3 -0.01 0.04 -0.00 -0.04 3.93 3.91 1g40B1 PRO 231 HA -0.05 0.10 0.41 -0.51 4.44 4.39 1g40B1 PRO 231 HB2 -0.02 0.01 -0.04 -0.04 2.28 2.19 1g40B1 PRO 231 HB3 -0.03 0.02 0.05 -0.04 2.02 2.03 1g40B1 PRO 231 HG2 -0.01 0.01 0.05 -0.04 2.03 2.04 1g40B1 PRO 231 HG3 -0.02 0.04 0.05 -0.04 2.03 2.05 1g40B1 PRO 231 HD2 -0.03 0.08 0.20 -0.04 3.68 3.89 1g40B1 PRO 231 HD3 -0.04 0.13 0.12 -0.04 3.65 3.82 1g40B1 GLY 232 H -0.03 0.13 0.12 -0.55 8.43 8.10 1g40B1 GLY 232 HA2 -0.01 0.01 0.32 -0.51 4.01 3.82 1g40B1 GLY 232 HA3 -0.00 0.08 0.73 -0.51 4.01 4.31 1g40B1 ASN 233 H 0.02 0.15 -0.10 -0.55 8.53 8.05 1g40B1 ASN 233 HA 0.00 0.20 0.47 -0.75 4.76 4.68 1g40B1 ASN 233 HB2 0.02 -0.01 -0.14 -0.04 2.88 2.71 1g40B1 ASN 233 HB3 0.05 -0.05 0.20 -0.04 2.79 2.95 1g40B1 ASN 233 HD21 0.04 0.05 0.11 -0.04 7.03 7.19 1g40B1 ASN 233 HD22 0.00 0.10 0.17 -0.04 7.74 7.97 1g40B1 THR 234 H 0.02 0.49 -0.09 -0.55 8.28 8.14 1g40B1 THR 234 HA 0.21 0.09 0.62 -0.75 4.39 4.56 1g40B1 THR 234 HB 0.09 0.05 -0.12 -0.04 4.32 4.31 1g40B1 THR 234 HG23 0.08 0.02 0.06 -0.04 1.22 1.33 1g40B1 TRP 235 H 0.42 0.12 0.14 -0.55 7.97 8.10 1g40B1 TRP 235 HA 0.01 0.11 0.85 -0.75 4.62 4.83 1g40B1 TRP 235 HB2 0.04 -0.17 0.05 -0.04 3.23 3.10 1g40B1 TRP 235 HB3 0.03 0.17 -0.15 -0.04 3.23 3.24 1g40B1 TRP 235 HD1 0.03 -0.11 -0.18 -0.04 7.22 6.92 1g40B1 TRP 235 HE1 0.06 0.08 -0.17 -0.04 10.20 10.13 1g40B1 TRP 235 HE3 -0.02 0.03 -0.50 -0.04 7.59 7.06 1g40B1 TRP 235 HZ2 0.11 0.73 -0.06 -0.04 7.44 8.18 1g40B1 TRP 235 HZ3 -0.25 0.18 -0.03 -0.04 7.13 6.99 1g40B1 TRP 235 HH2 -0.71 -0.07 -0.06 -0.04 7.19 6.31 1g40B1 LYS 236 H 0.14 0.54 0.10 -0.55 8.42 8.64 1g40B1 LYS 236 HA 0.11 -0.07 0.84 -0.75 4.32 4.45 1g40B1 LYS 236 HB2 0.04 0.03 -0.05 -0.04 1.87 1.85 1g40B1 LYS 236 HB3 0.05 0.01 -0.10 -0.04 1.79 1.71 1g40B1 LYS 236 HG2 0.06 -0.05 0.03 -0.04 1.46 1.46 1g40B1 LYS 236 HG3 0.05 0.02 -0.30 -0.04 1.46 1.19 1g40B1 LYS 236 HD2 0.03 -0.01 -0.04 -0.04 1.69 1.63 1g40B1 LYS 236 HD3 0.03 -0.01 -0.04 -0.04 1.68 1.61 1g40B1 LYS 236 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 1g40B1 LYS 236 HE3 0.02 0.02 -0.08 -0.04 2.99 2.91 1g40B1 PRO 237 HA 0.07 -0.02 0.44 -0.51 4.44 4.43 1g40B1 PRO 237 HB2 0.05 0.06 0.03 -0.04 2.28 2.37 1g40B1 PRO 237 HB3 0.05 0.01 0.09 -0.04 2.02 2.13 1g40B1 PRO 237 HG2 0.08 0.05 0.17 -0.04 2.03 2.30 1g40B1 PRO 237 HG3 0.05 0.00 0.11 -0.04 2.03 2.15 1g40B1 PRO 237 HD2 0.09 0.06 0.46 -0.04 3.68 4.25 1g40B1 PRO 237 HD3 0.06 0.08 0.08 -0.04 3.65 3.82 1g40B1 GLU 238 H 0.07 0.05 0.18 -0.55 8.60 8.36 1g40B1 GLU 238 HA 0.11 0.06 0.37 -0.75 4.29 4.08 1g40B1 GLU 238 HB2 0.05 -0.02 0.19 -0.04 2.09 2.26 1g40B1 GLU 238 HB3 0.02 -0.02 0.03 -0.04 1.99 1.97 1g40B1 GLU 238 HG2 0.01 -0.03 0.02 -0.04 2.34 2.30 1g40B1 GLU 238 HG3 -0.00 0.13 -0.05 -0.04 2.34 2.37 1g40B1 LEU 239 H -0.03 0.01 0.13 -0.55 8.37 7.93 1g40B1 LEU 239 HA -0.15 0.05 0.33 -0.75 4.35 3.82 1g40B1 LEU 239 HB2 -0.17 -0.06 0.21 -0.04 1.64 1.59 1g40B1 LEU 239 HB3 -0.29 0.26 0.00 -0.04 1.64 1.57 1g40B1 LEU 239 HG -0.40 -0.29 0.12 -0.04 1.64 1.03 1g40B1 LEU 239 HD13 -0.72 0.02 -0.06 -0.04 0.93 0.13 1g40B1 LEU 239 HD23 -0.32 -0.01 0.10 -0.04 0.89 0.63 1g40B1 PRO 240 HA -0.13 0.13 0.56 -0.51 4.44 4.49 1g40B1 PRO 240 HB2 -0.14 -0.00 -0.17 -0.04 2.28 1.92 1g40B1 PRO 240 HB3 -0.08 -0.17 0.11 -0.04 2.02 1.84 1g40B1 PRO 240 HG2 -0.58 -0.07 -0.19 -0.04 2.03 1.15 1g40B1 PRO 240 HG3 -0.07 0.15 -0.18 -0.04 2.03 1.88 1g40B1 PRO 240 HD2 -0.36 -0.00 0.08 -0.04 3.68 3.35 1g40B1 PRO 240 HD3 -0.04 0.29 0.08 -0.04 3.65 3.94 1g40B1 LYS 241 H -0.13 0.38 0.15 -0.55 8.42 8.27 1g40B1 LYS 241 HA -0.22 0.07 0.80 -0.75 4.32 4.22 1g40B1 LYS 241 HB2 -0.12 0.06 -0.05 -0.04 1.87 1.72 1g40B1 LYS 241 HB3 -0.10 -0.00 0.10 -0.04 1.79 1.75 1g40B1 LYS 241 HG2 -0.13 0.03 -0.17 -0.04 1.46 1.14 1g40B1 LYS 241 HG3 -0.15 -0.05 0.16 -0.04 1.46 1.38 1g40B1 LYS 241 HD2 -0.08 -0.01 -0.02 -0.04 1.69 1.55 1g40B1 LYS 241 HD3 -0.09 -0.01 -0.03 -0.04 1.68 1.51 1g40B1 LYS 241 HE2 -0.07 -0.02 -0.01 -0.04 2.99 2.85 1g40B1 LYS 241 HE3 -0.10 -0.10 0.04 -0.04 2.99 2.79 1g40B1 CYS 242 H -0.19 0.22 -0.01 -0.55 8.50 7.97 1g40B1 CYS 242 HA -0.08 0.12 0.73 -0.75 4.58 4.60 1g40B1 CYS 242 HB2 -0.12 -0.01 -0.18 -0.04 2.97 2.62 1g40B1 CYS 242 HB3 -0.18 -0.01 -0.13 -0.04 2.97 2.60 1g40B1 VAL 243 H -0.03 0.52 0.18 -0.55 8.24 8.37 1g40B1 VAL 243 HA -0.08 0.25 0.80 -0.75 4.13 4.35 1g40B1 VAL 243 HB 0.03 -0.00 0.06 -0.04 2.12 2.17 1g40B1 VAL 243 HG13 -0.08 0.01 -0.14 -0.04 0.97 0.71 1g40B1 VAL 243 HG23 -0.03 0.02 -0.02 -0.04 0.95 0.87