============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. PHE 18 1.000 -6.013 -1.799 -7.049 -99.200 -91.000 TYR 23 0.840 -6.244 -3.150 -11.706 -99.200 -91.000 TYR 43 0.840 -20.594 5.049 -9.366 -99.200 -91.000 HIS 45 0.900 -14.406 10.099 -2.715 -99.200 -91.000 TYR 46 0.840 -10.419 7.380 -6.994 -99.200 -91.000 TYR 54 0.840 -5.178 8.822 -15.099 -99.200 -91.000 HIS 61 0.900 4.100 6.461 -13.480 -99.200 -91.000 HIS 62 0.900 2.975 15.919 -9.756 -99.200 -91.000 PHE 73 1.000 18.679 22.180 -5.894 -99.200 -91.000 TYR 89 0.840 14.491 7.540 -10.642 -99.200 -91.000 TRP 92 1.040 8.856 9.303 -4.964 -99.200 -91.000 TRP6 92 1.020 7.801 7.510 -6.114 -99.200 -91.000 HIS 93 0.900 11.285 4.542 -8.355 -99.200 -91.000 TYR 105 0.840 6.041 -4.188 -10.460 -99.200 -91.000 HIS 114 0.900 -7.491 7.175 -17.383 -99.200 -91.000 PHE 115 1.000 0.867 2.801 -22.075 -99.200 -91.000 PHE 129 1.000 17.736 10.749 -13.063 -99.200 -91.000 PHE 142 1.000 28.290 14.249 -15.501 -99.200 -91.000 HIS 143 0.900 35.087 13.351 -20.182 -99.200 -91.000 PHE 145 1.000 32.079 3.875 -23.104 -99.200 -91.000 TRP 164 1.040 16.591 -3.966 -5.483 -99.200 -91.000 TRP6 164 1.020 17.706 -3.123 -3.577 -99.200 -91.000 PHE 165 1.000 14.797 -0.086 0.628 -99.200 -91.000 HIS 168 0.900 18.251 -10.534 5.039 -99.200 -91.000 TYR 170 0.840 22.952 -2.097 -0.534 -99.200 -91.000 TYR 180 0.840 21.515 1.474 -7.077 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3himB1 LEU 12 HA -0.04 -0.06 0.19 -0.75 4.35 3.69 3himB1 GLY 13 H -0.03 0.21 0.11 -0.55 8.43 8.17 3himB1 GLY 13 HA2 -0.01 -0.01 0.37 -0.51 4.01 3.85 3himB1 GLY 13 HA3 -0.00 0.14 0.83 -0.51 4.01 4.47 3himB1 THR 14 H -0.00 -0.13 0.22 -0.55 8.28 7.82 3himB1 THR 14 HA -0.01 0.28 0.87 -0.75 4.39 4.78 3himB1 THR 14 HB -0.01 0.11 -0.08 -0.04 4.32 4.31 3himB1 THR 14 HG23 -0.01 -0.02 -0.05 -0.04 1.22 1.10 3himB1 SER 15 H 0.01 -0.10 0.18 -0.55 8.46 8.00 3himB1 SER 15 HA 0.00 0.08 0.45 -0.75 4.49 4.27 3himB1 SER 15 HB2 0.05 0.14 0.19 -0.04 3.95 4.28 3himB1 SER 15 HB3 0.00 0.05 0.19 -0.04 3.93 4.13 3himB1 LYS 16 H -0.01 0.20 0.26 -0.55 8.42 8.31 3himB1 LYS 16 HA -0.02 0.16 0.63 -0.75 4.32 4.34 3himB1 LYS 16 HB2 -0.01 -0.03 0.16 -0.04 1.87 1.94 3himB1 LYS 16 HB3 -0.02 0.05 0.03 -0.04 1.79 1.81 3himB1 LYS 16 HG2 -0.01 0.07 0.10 -0.04 1.46 1.57 3himB1 LYS 16 HG3 -0.01 0.03 0.06 -0.04 1.46 1.50 3himB1 LYS 16 HD2 -0.01 0.02 0.03 -0.04 1.69 1.68 3himB1 LYS 16 HD3 -0.02 -0.05 0.08 -0.04 1.68 1.65 3himB1 LYS 16 HE2 -0.01 0.04 0.02 -0.04 2.99 3.00 3himB1 LYS 16 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 3himB1 ALA 17 H -0.04 0.05 -0.05 -0.55 8.40 7.81 3himB1 ALA 17 HA -0.08 0.16 0.45 -0.75 4.34 4.11 3himB1 ALA 17 HB3 -0.07 0.03 0.07 -0.04 1.41 1.39 3himB1 ALA 18 H -0.21 0.01 -0.23 -0.55 8.40 7.41 3himB1 ALA 18 HA -0.21 0.08 0.47 -0.75 4.34 3.93 3himB1 ALA 18 HB3 -0.03 0.04 0.03 -0.04 1.41 1.42 3himB1 ALA 19 H -0.04 0.59 -0.20 -0.55 8.40 8.20 3himB1 ALA 19 HA 0.00 0.02 0.32 -0.75 4.34 3.93 3himB1 ALA 19 HB3 -0.02 0.03 0.07 -0.04 1.41 1.45 3himB1 ARG 20 H -0.05 0.55 -0.34 -0.55 8.46 8.06 3himB1 ARG 20 HA -0.04 0.01 0.42 -0.75 4.34 3.98 3himB1 ARG 20 HB2 -0.04 0.03 0.11 -0.04 1.90 1.96 3himB1 ARG 20 HB3 -0.05 0.12 0.14 -0.04 1.80 1.97 3himB1 ARG 20 HG2 -0.03 0.00 -0.18 -0.04 1.67 1.42 3himB1 ARG 20 HG3 -0.03 -0.04 0.03 -0.04 1.67 1.59 3himB1 ARG 20 HD2 -0.02 -0.03 -0.01 -0.04 3.22 3.12 3himB1 ARG 20 HD3 -0.03 -0.02 -0.01 -0.04 3.22 3.12 3himB1 ILE 21 H -0.04 0.37 -0.23 -0.55 8.25 7.80 3himB1 ILE 21 HA -0.04 0.05 0.46 -0.75 4.18 3.90 3himB1 ILE 21 HB 0.11 0.10 0.17 -0.04 1.89 2.23 3himB1 ILE 21 HG12 0.03 -0.06 -0.04 -0.04 1.49 1.38 3himB1 ILE 21 HG13 -0.04 0.08 0.03 -0.04 1.21 1.24 3himB1 ILE 21 HG23 0.06 -0.03 -0.12 -0.04 0.93 0.80 3himB1 ILE 21 HD13 -0.04 -0.02 -0.05 -0.04 0.88 0.73 3himB1 ARG 22 H -0.01 0.62 -0.15 -0.55 8.46 8.36 3himB1 ARG 22 HA -0.15 -0.02 0.34 -0.75 4.34 3.76 3himB1 ARG 22 HB2 -0.03 0.13 0.10 -0.04 1.90 2.06 3himB1 ARG 22 HB3 -0.06 -0.04 -0.03 -0.04 1.80 1.63 3himB1 ARG 22 HG2 -0.21 -0.07 -0.03 -0.04 1.67 1.31 3himB1 ARG 22 HG3 0.06 0.21 -0.08 -0.04 1.67 1.83 3himB1 ARG 22 HD2 -0.05 -0.03 -0.24 -0.04 3.22 2.86 3himB1 ARG 22 HD3 0.06 -0.03 -0.15 -0.04 3.22 3.05 3himB1 ALA 23 H -0.05 0.62 -0.07 -0.55 8.40 8.35 3himB1 ALA 23 HA -0.06 -0.00 0.43 -0.75 4.34 3.95 3himB1 ALA 23 HB3 -0.05 0.03 0.10 -0.04 1.41 1.45 3himB1 ALA 24 H -0.08 0.57 -0.22 -0.55 8.40 8.13 3himB1 ALA 24 HA -0.08 0.02 0.36 -0.75 4.34 3.89 3himB1 ALA 24 HB3 -0.07 0.02 0.05 -0.04 1.41 1.37 3himB1 ALA 25 H -0.19 0.69 -0.15 -0.55 8.40 8.21 3himB1 ALA 25 HA -0.51 -0.05 0.41 -0.75 4.34 3.43 3himB1 ALA 25 HB3 -0.61 0.01 0.04 -0.04 1.41 0.80 3himB1 ILE 26 H -0.16 0.62 -0.21 -0.55 8.25 7.95 3himB1 ILE 26 HA 0.04 -0.02 0.39 -0.75 4.18 3.83 3himB1 ILE 26 HB -0.06 0.18 0.18 -0.04 1.89 2.14 3himB1 ILE 26 HG12 0.02 -0.04 0.02 -0.04 1.49 1.45 3himB1 ILE 26 HG13 -0.02 0.03 0.03 -0.04 1.21 1.21 3himB1 ILE 26 HG23 -0.03 -0.00 -0.29 -0.04 0.93 0.56 3himB1 ILE 26 HD13 -0.04 -0.03 -0.06 -0.04 0.88 0.71 3himB1 GLU 27 H -0.08 0.50 -0.09 -0.55 8.60 8.39 3himB1 GLU 27 HA -0.02 0.03 0.41 -0.75 4.29 3.95 3himB1 VAL 28 H -0.12 0.59 -0.16 -0.55 8.24 8.00 3himB1 VAL 28 HA -0.00 0.02 0.35 -0.75 4.13 3.74 3himB1 VAL 28 HB -0.21 0.04 0.09 -0.04 2.12 2.00 3himB1 VAL 28 HG13 0.01 -0.03 -0.13 -0.04 0.97 0.78 3himB1 VAL 28 HG23 -0.06 0.04 -0.04 -0.04 0.95 0.84 3himB1 PHE 29 H -0.09 0.99 -0.02 -0.55 8.34 8.66 3himB1 PHE 29 HA 0.06 -0.05 0.23 -0.75 4.62 4.11 3himB1 PHE 29 HB2 0.05 0.14 0.14 -0.04 3.15 3.44 3himB1 PHE 29 HB3 0.12 -0.10 -0.02 -0.04 3.06 3.02 3himB1 PHE 29 HD2 0.06 -0.00 -0.14 -0.04 7.28 7.15 3himB1 PHE 29 HE2 0.02 -0.03 -0.16 -0.04 7.38 7.17 3himB1 PHE 29 HZ 0.09 -0.09 -0.08 -0.04 7.32 7.21 3himB1 ALA 30 H 0.13 0.75 -0.16 -0.55 8.40 8.57 3himB1 ALA 30 HA 0.10 -0.02 0.48 -0.75 4.34 4.16 3himB1 ALA 30 HB3 0.04 0.01 0.10 -0.04 1.41 1.52 3himB1 ALA 31 H 0.07 0.35 -0.24 -0.55 8.40 8.03 3himB1 ALA 31 HA 0.04 0.10 0.64 -0.75 4.34 4.37 3himB1 ALA 31 HB3 0.02 -0.03 0.08 -0.04 1.41 1.45 3himB1 LYS 32 H 0.09 0.70 0.12 -0.55 8.42 8.77 3himB1 LYS 32 HA 0.05 0.15 0.67 -0.75 4.32 4.43 3himB1 GLY 33 H 0.11 0.31 -0.28 -0.55 8.43 8.02 3himB1 GLY 33 HA2 0.11 0.10 0.41 -0.51 4.01 4.12 3himB1 GLY 33 HA3 0.07 0.06 0.65 -0.51 4.01 4.28 3himB1 TYR 34 H 0.14 0.20 0.14 -0.55 8.29 8.22 3himB1 TYR 34 HA -0.27 0.05 0.37 -0.75 4.56 3.97 3himB1 TYR 34 HB2 -0.38 0.05 0.11 -0.04 3.06 2.81 3himB1 TYR 34 HB3 -0.15 -0.02 0.12 -0.04 2.98 2.89 3himB1 TYR 34 HD2 -1.13 0.00 -0.09 -0.04 7.15 5.88 3himB1 TYR 34 HE2 -0.22 -0.02 -0.08 -0.04 6.85 6.50 3himB1 GLY 35 H 0.08 0.08 -0.11 -0.55 8.43 7.94 3himB1 GLY 35 HA2 -0.13 0.04 0.37 -0.51 4.01 3.78 3himB1 GLY 35 HA3 0.02 0.01 0.27 -0.51 4.01 3.79 3himB1 ALA 36 H -0.01 0.18 -0.43 -0.55 8.40 7.59 3himB1 ALA 36 HA -0.01 0.09 0.65 -0.75 4.34 4.31 3himB1 ALA 36 HB3 0.02 0.08 0.07 -0.04 1.41 1.54 3himB1 THR 37 H -0.00 0.36 -0.14 -0.55 8.28 7.95 3himB1 THR 37 HA 0.03 0.04 0.69 -0.75 4.39 4.39 3himB1 THR 37 HB 0.09 -0.04 -0.01 -0.04 4.32 4.32 3himB1 THR 37 HG23 0.24 0.05 -0.18 -0.04 1.22 1.29 3himB1 THR 38 H 0.03 0.10 0.22 -0.55 8.28 8.07 3himB1 THR 38 HA 0.01 0.25 0.85 -0.75 4.39 4.75 3himB1 THR 38 HB 0.01 0.22 0.02 -0.04 4.32 4.53 3himB1 THR 38 HG23 0.01 -0.08 0.06 -0.04 1.22 1.17 3himB1 THR 39 H 0.06 0.20 0.13 -0.55 8.28 8.13 3himB1 THR 39 HA 0.04 0.12 0.49 -0.75 4.39 4.29 3himB1 THR 39 HB 0.09 0.05 0.05 -0.04 4.32 4.47 3himB1 THR 39 HG23 0.12 0.03 -0.02 -0.04 1.22 1.30 3himB1 ARG 40 H 0.03 0.09 -0.23 -0.55 8.46 7.80 3himB1 ARG 40 HA 0.02 0.05 0.41 -0.75 4.34 4.07 3himB1 GLU 41 H 0.01 0.08 -0.17 -0.55 8.60 7.98 3himB1 GLU 41 HA 0.00 0.09 0.49 -0.75 4.29 4.12 3himB1 GLU 41 HB2 -0.00 0.08 0.07 -0.04 2.09 2.19 3himB1 GLU 41 HB3 0.00 0.06 0.09 -0.04 1.99 2.10 3himB1 GLU 41 HG2 0.01 -0.15 0.19 -0.04 2.34 2.36 3himB1 GLU 41 HG3 0.02 -0.19 0.24 -0.04 2.34 2.38 3himB1 ILE 42 H -0.01 0.25 -0.29 -0.55 8.25 7.64 3himB1 ILE 42 HA -0.06 0.06 0.16 -0.75 4.18 3.59 3himB1 ILE 42 HB -0.03 0.03 0.17 -0.04 1.89 2.02 3himB1 ILE 42 HG12 -0.21 0.02 -0.08 -0.04 1.49 1.19 3himB1 ILE 42 HG13 -0.07 0.07 0.01 -0.04 1.21 1.18 3himB1 ILE 42 HG23 -0.10 -0.01 -0.18 -0.04 0.93 0.60 3himB1 ILE 42 HD13 -0.28 -0.02 -0.09 -0.04 0.88 0.45 3himB1 ALA 43 H 0.01 0.69 0.09 -0.55 8.40 8.64 3himB1 ALA 43 HA 0.01 0.04 0.36 -0.75 4.34 3.99 3himB1 ALA 43 HB3 0.04 -0.01 -0.10 -0.04 1.41 1.30 3himB1 ALA 44 H 0.00 0.41 -0.39 -0.55 8.40 7.87 3himB1 ALA 44 HA 0.00 0.12 0.43 -0.75 4.34 4.14 3himB1 ALA 44 HB3 0.00 0.01 0.13 -0.04 1.41 1.51 3himB1 SER 45 H -0.01 0.61 -0.01 -0.55 8.46 8.50 3himB1 SER 45 HA -0.01 0.02 0.47 -0.75 4.49 4.22 3himB1 SER 45 HB2 -0.02 -0.05 0.08 -0.04 3.95 3.92 3himB1 SER 45 HB3 -0.02 0.03 0.09 -0.04 3.93 3.98 3himB1 LEU 46 H -0.01 0.26 -0.63 -0.55 8.37 7.45 3himB1 LEU 46 HA -0.01 0.13 0.75 -0.75 4.35 4.47 3himB1 LEU 46 HB2 -0.01 0.04 0.06 -0.04 1.64 1.69 3himB1 LEU 46 HB3 -0.01 -0.07 0.12 -0.04 1.64 1.64 3himB1 LEU 46 HG -0.03 0.08 -0.09 -0.04 1.64 1.55 3himB1 LEU 46 HD13 -0.03 -0.02 -0.14 -0.04 0.93 0.71 3himB1 LEU 46 HD23 -0.03 0.01 -0.03 -0.04 0.89 0.80 3himB1 ASP 47 H -0.00 0.50 -0.41 -0.55 8.40 7.94 3himB1 ASP 47 HA 0.00 0.07 0.35 -0.75 4.63 4.29 3himB1 ASP 47 HB2 -0.00 0.12 -0.04 -0.04 2.71 2.75 3himB1 ASP 47 HB3 0.00 -0.09 0.20 -0.04 2.70 2.78 3himB1 MET 48 H 0.01 0.67 -0.06 -0.55 8.47 8.54 3himB1 MET 48 HA 0.01 0.16 0.93 -0.75 4.52 4.87 3himB1 MET 48 HB2 0.02 -0.01 -0.05 -0.04 2.15 2.08 3himB1 MET 48 HB3 0.03 -0.12 0.09 -0.04 2.03 1.98 3himB1 MET 48 HG2 0.02 -0.01 -0.08 -0.04 2.63 2.52 3himB1 MET 48 HG3 0.01 0.28 -0.34 -0.04 2.56 2.47 3himB1 MET 48 HE3 0.03 -0.01 -0.09 -0.04 2.10 1.98 3himB1 SER 49 H 0.02 0.11 0.11 -0.55 8.46 8.15 3himB1 SER 49 HA 0.01 0.20 0.64 -0.75 4.49 4.59 3himB1 SER 49 HB2 0.01 -0.03 0.07 -0.04 3.95 3.96 3himB1 SER 49 HB3 0.01 0.09 0.11 -0.04 3.93 4.10 3himB1 PRO 50 HA 0.03 0.07 0.34 -0.51 4.44 4.37 3himB1 PRO 50 HB2 0.01 0.03 0.03 -0.04 2.28 2.30 3himB1 PRO 50 HB3 0.02 -0.03 0.08 -0.04 2.02 2.04 3himB1 PRO 50 HG2 0.00 0.07 0.09 -0.04 2.03 2.15 3himB1 PRO 50 HG3 0.01 0.10 0.10 -0.04 2.03 2.20 3himB1 PRO 50 HD2 0.01 0.08 0.21 -0.04 3.68 3.94 3himB1 PRO 50 HD3 0.01 0.28 0.23 -0.04 3.65 4.14 3himB1 GLY 51 H 0.02 0.15 -0.29 -0.55 8.43 7.76 3himB1 GLY 51 HA2 0.05 0.08 0.49 -0.51 4.01 4.12 3himB1 GLY 51 HA3 0.02 0.08 0.26 -0.51 4.01 3.85 3himB1 ALA 52 H 0.06 0.66 -0.46 -0.55 8.40 8.11 3himB1 ALA 52 HA 0.08 0.08 0.42 -0.75 4.34 4.16 3himB1 ALA 52 HB3 0.06 0.00 0.07 -0.04 1.41 1.50 3himB1 VAL 53 H 0.12 0.22 -0.29 -0.55 8.24 7.75 3himB1 VAL 53 HA 0.22 0.12 0.65 -0.75 4.13 4.36 3himB1 VAL 53 HB 0.15 0.07 0.05 -0.04 2.12 2.35 3himB1 VAL 53 HG13 0.24 0.01 -0.07 -0.04 0.97 1.11 3himB1 VAL 53 HG23 0.09 0.00 -0.04 -0.04 0.95 0.95 3himB1 TYR 54 H 0.23 0.08 -0.23 -0.55 8.29 7.83 3himB1 TYR 54 HA 0.07 0.25 0.15 -0.75 4.56 4.28 3himB1 TYR 54 HB2 0.04 -0.07 0.12 -0.04 3.06 3.11 3himB1 TYR 54 HB3 0.02 0.16 0.07 -0.04 2.98 3.19 3himB1 TYR 54 HD2 0.03 0.04 -0.02 -0.04 7.15 7.16 3himB1 TYR 54 HE2 0.02 0.04 0.04 -0.04 6.85 6.91 3himB1 PRO 55 HA -0.17 0.04 0.41 -0.51 4.44 4.21 3himB1 PRO 55 HB2 -0.51 0.02 -0.12 -0.04 2.28 1.64 3himB1 PRO 55 HB3 -0.22 -0.01 0.03 -0.04 2.02 1.77 3himB1 PRO 55 HG2 -0.02 0.05 -0.02 -0.04 2.03 2.00 3himB1 PRO 55 HG3 0.01 -0.00 -0.00 -0.04 2.03 1.99 3himB1 PRO 55 HD2 0.10 0.10 -0.78 -0.04 3.68 3.05 3himB1 PRO 55 HD3 0.16 0.30 0.01 -0.04 3.65 4.07 3himB1 HIS 56 H -0.05 0.53 -0.32 -0.55 8.41 8.02 3himB1 HIS 56 HA -0.32 0.10 0.69 -0.75 4.63 4.34 3himB1 HIS 56 HB2 -0.16 0.12 0.11 -0.04 3.26 3.29 3himB1 HIS 56 HB3 -0.66 -0.08 0.01 -0.04 3.20 2.43 3himB1 HIS 56 HD2 -0.14 -0.04 -0.00 -0.04 6.97 6.75 3himB1 HIS 56 HE1 -0.01 0.04 -0.04 -0.04 7.75 7.70 3himB1 TYR 57 H 0.04 0.69 0.00 -0.55 8.29 8.48 3himB1 TYR 57 HA 0.03 0.05 0.76 -0.75 4.56 4.64 3himB1 TYR 57 HB2 0.09 -0.01 0.00 -0.04 3.06 3.10 3himB1 TYR 57 HB3 0.09 -0.04 -0.03 -0.04 2.98 2.96 3himB1 TYR 57 HD2 0.07 -0.06 -0.13 -0.04 7.15 6.99 3himB1 TYR 57 HE2 0.00 0.03 -0.01 -0.04 6.85 6.82 3himB1 LYS 58 H 0.00 0.13 0.07 -0.55 8.42 8.07 3himB1 LYS 58 HA -0.38 0.17 0.50 -0.75 4.32 3.86 3himB1 THR 59 H 0.15 0.06 -0.07 -0.55 8.28 7.87 3himB1 THR 59 HA 0.15 0.29 0.85 -0.75 4.39 4.94 3himB1 THR 59 HB 0.12 0.03 0.16 -0.04 4.32 4.59 3himB1 THR 59 HG23 0.10 0.06 -0.16 -0.04 1.22 1.18 3himB1 LYS 60 H 0.12 0.26 0.15 -0.55 8.42 8.40 3himB1 LYS 60 HA 0.18 0.12 0.50 -0.75 4.32 4.36 3himB1 LYS 60 HB2 0.06 0.01 0.19 -0.04 1.87 2.09 3himB1 LYS 60 HB3 0.08 0.08 0.02 -0.04 1.79 1.93 3himB1 LYS 60 HG2 0.22 -0.05 0.02 -0.04 1.46 1.61 3himB1 LYS 60 HG3 0.06 -0.13 0.02 -0.04 1.46 1.37 3himB1 LYS 60 HD2 -1.18 -0.07 -0.06 -0.04 1.69 0.34 3himB1 LYS 60 HD3 -0.34 0.24 -0.02 -0.04 1.68 1.52 3himB1 LYS 60 HE2 -0.13 -0.15 0.07 -0.04 2.99 2.73 3himB1 LYS 60 HE3 -0.34 -0.10 -0.00 -0.04 2.99 2.50 3himB1 GLU 61 H 0.17 0.13 -0.09 -0.55 8.60 8.26 3himB1 GLU 61 HA 0.24 0.18 0.29 -0.75 4.29 4.25 3himB1 GLU 61 HB2 0.16 0.11 0.11 -0.04 2.09 2.44 3himB1 GLU 61 HB3 0.16 -0.06 0.06 -0.04 1.99 2.11 3himB1 GLU 61 HG2 0.15 0.10 0.09 -0.04 2.34 2.64 3himB1 GLU 61 HG3 0.12 0.18 0.10 -0.04 2.34 2.70 3himB1 SER 62 H 0.19 0.05 -0.38 -0.55 8.46 7.78 3himB1 SER 62 HA 0.24 0.00 0.43 -0.75 4.49 4.41 3himB1 SER 62 HB2 0.26 0.00 0.11 -0.04 3.95 4.29 3himB1 SER 62 HB3 0.20 0.00 0.12 -0.04 3.93 4.21 3himB1 LEU 63 H 0.13 0.33 -0.36 -0.55 8.37 7.93 3himB1 LEU 63 HA -0.67 0.09 0.40 -0.75 4.35 3.41 3himB1 LEU 63 HB2 -0.20 -0.01 0.05 -0.04 1.64 1.44 3himB1 LEU 63 HB3 0.10 0.17 0.16 -0.04 1.64 2.04 3himB1 LEU 63 HG -0.01 0.03 -0.24 -0.04 1.64 1.38 3himB1 LEU 63 HD13 -0.69 -0.01 -0.08 -0.04 0.93 0.11 3himB1 LEU 63 HD23 -0.06 0.00 -0.07 -0.04 0.89 0.72 3himB1 LEU 64 H 0.20 0.44 -0.05 -0.55 8.37 8.41 3himB1 LEU 64 HA 0.18 0.08 0.46 -0.75 4.35 4.31 3himB1 LEU 64 HB2 0.05 0.02 0.03 -0.04 1.64 1.70 3himB1 LEU 64 HB3 0.07 0.02 0.10 -0.04 1.64 1.78 3himB1 LEU 64 HG -0.05 -0.02 -0.36 -0.04 1.64 1.17 3himB1 LEU 64 HD13 -0.25 0.01 -0.06 -0.04 0.93 0.60 3himB1 LEU 64 HD23 -0.51 0.05 -0.13 -0.04 0.89 0.26 3himB1 TYR 65 H 0.16 0.54 -0.16 -0.55 8.29 8.28 3himB1 TYR 65 HA -0.06 0.04 0.41 -0.75 4.56 4.20 3himB1 TYR 65 HB2 -0.21 -0.05 0.12 -0.04 3.06 2.89 3himB1 TYR 65 HB3 -0.24 0.06 0.19 -0.04 2.98 2.94 3himB1 TYR 65 HD2 -0.25 0.03 0.02 -0.04 7.15 6.91 3himB1 TYR 65 HE2 -0.07 0.04 0.00 -0.04 6.85 6.79 3himB1 ALA 66 H -0.03 0.50 -0.15 -0.55 8.40 8.18 3himB1 ALA 66 HA -0.29 0.02 0.44 -0.75 4.34 3.75 3himB1 ALA 66 HB3 0.01 0.03 0.10 -0.04 1.41 1.51 3himB1 ILE 67 H -0.06 0.52 -0.21 -0.55 8.25 7.95 3himB1 ILE 67 HA -0.02 -0.02 0.39 -0.75 4.18 3.77 3himB1 ILE 67 HB 0.06 0.12 0.17 -0.04 1.89 2.20 3himB1 ILE 67 HG12 -0.03 -0.04 0.01 -0.04 1.49 1.39 3himB1 ILE 67 HG13 -0.07 0.06 0.07 -0.04 1.21 1.23 3himB1 ILE 67 HG23 0.05 -0.02 -0.09 -0.04 0.93 0.83 3himB1 ILE 67 HD13 0.10 -0.03 -0.10 -0.04 0.88 0.81 3himB1 SER 68 H -0.01 0.61 -0.14 -0.55 8.46 8.36 3himB1 SER 68 HA 0.12 -0.00 0.32 -0.75 4.49 4.18 3himB1 SER 68 HB2 0.07 0.06 0.08 -0.04 3.95 4.12 3himB1 SER 68 HB3 0.06 -0.01 0.13 -0.04 3.93 4.07 3himB1 LEU 69 H -0.21 0.75 -0.03 -0.55 8.37 8.33 3himB1 LEU 69 HA -0.05 -0.02 0.48 -0.75 4.35 4.01 3himB1 LEU 69 HB2 -0.72 -0.02 0.11 -0.04 1.64 0.98 3himB1 LEU 69 HB3 -0.38 0.11 0.18 -0.04 1.64 1.51 3himB1 LEU 69 HG -0.13 0.00 -0.18 -0.04 1.64 1.29 3himB1 LEU 69 HD13 -0.04 -0.02 0.00 -0.04 0.93 0.83 3himB1 LEU 69 HD23 -0.30 -0.00 -0.01 -0.04 0.89 0.54 3himB1 GLU 70 H -0.07 0.63 -0.12 -0.55 8.60 8.50 3himB1 GLU 70 HA 0.01 -0.01 0.34 -0.75 4.29 3.88 3himB1 GLU 70 HB2 -0.02 0.03 0.11 -0.04 2.09 2.16 3himB1 GLU 70 HB3 0.01 0.14 0.20 -0.04 1.99 2.29 3himB1 GLU 70 HG2 0.06 -0.00 -0.18 -0.04 2.34 2.17 3himB1 GLU 70 HG3 0.04 -0.04 -0.02 -0.04 2.34 2.28 3himB1 GLY 71 H 0.06 0.60 -0.12 -0.55 8.43 8.43 3himB1 GLY 71 HA2 0.32 -0.02 0.32 -0.51 4.01 4.12 3himB1 GLY 71 HA3 0.13 0.09 0.25 -0.51 4.01 3.96 3himB1 HIS 72 H 0.11 0.73 -0.04 -0.55 8.41 8.66 3himB1 HIS 72 HA -0.17 -0.00 0.45 -0.75 4.63 4.15 3himB1 HIS 72 HB2 -0.04 0.09 0.19 -0.04 3.26 3.46 3himB1 HIS 72 HB3 -0.06 -0.09 -0.01 -0.04 3.20 3.00 3himB1 HIS 72 HD2 -0.04 -0.05 -0.04 -0.04 6.97 6.80 3himB1 HIS 72 HE1 0.03 0.14 -0.18 -0.04 7.75 7.69 3himB1 HIS 73 H 0.12 0.82 -0.01 -0.55 8.41 8.79 3himB1 HIS 73 HA -0.06 -0.02 0.50 -0.75 4.63 4.29 3himB1 HIS 73 HB2 -0.03 -0.04 0.11 -0.04 3.26 3.26 3himB1 HIS 73 HB3 -0.03 0.15 0.13 -0.04 3.20 3.41 3himB1 HIS 73 HD2 -0.03 -0.02 0.01 -0.04 6.97 6.89 3himB1 HIS 73 HE1 -0.02 -0.01 -0.05 -0.04 7.75 7.63 3himB1 SER 74 H 0.06 0.67 -0.12 -0.55 8.46 8.52 3himB1 SER 74 HA 0.02 -0.02 0.43 -0.75 4.49 4.15 3himB1 SER 74 HB2 0.22 0.00 0.10 -0.04 3.95 4.23 3himB1 SER 74 HB3 0.30 0.11 0.17 -0.04 3.93 4.47 3himB1 VAL 75 H -0.80 0.58 -0.07 -0.55 8.24 7.40 3himB1 VAL 75 HA -1.41 0.02 0.45 -0.75 4.13 2.44 3himB1 VAL 75 HB -3.24 0.04 0.07 -0.04 2.12 -1.05 3himB1 VAL 75 HG13 -0.55 0.04 0.02 -0.04 0.97 0.43 3himB1 VAL 75 HG23 -0.65 -0.01 0.00 -0.04 0.95 0.24 3himB1 LEU 76 H -0.36 0.52 -0.14 -0.55 8.37 7.84 3himB1 LEU 76 HA -0.22 -0.01 0.48 -0.75 4.35 3.85 3himB1 LEU 76 HB2 -0.16 0.05 0.13 -0.04 1.64 1.61 3himB1 LEU 76 HB3 -0.28 0.11 0.20 -0.04 1.64 1.63 3himB1 LEU 76 HG -0.21 -0.01 -0.26 -0.04 1.64 1.12 3himB1 LEU 76 HD13 -0.15 -0.02 -0.08 -0.04 0.93 0.63 3himB1 LEU 76 HD23 -0.11 -0.00 -0.01 -0.04 0.89 0.73 3himB1 ALA 77 H -0.42 0.80 -0.03 -0.55 8.40 8.21 3himB1 ALA 77 HA -0.23 -0.04 0.43 -0.75 4.34 3.75 3himB1 ALA 77 HB3 -0.27 0.01 0.11 -0.04 1.41 1.22 3himB1 ALA 78 H -0.23 0.55 -0.26 -0.55 8.40 7.92 3himB1 ALA 78 HA -0.04 -0.01 0.36 -0.75 4.34 3.89 3himB1 ALA 78 HB3 -0.05 0.03 0.09 -0.04 1.41 1.43 3himB1 ILE 79 H -0.16 0.58 -0.01 -0.55 8.25 8.11 3himB1 ILE 79 HA -0.10 0.04 0.51 -0.75 4.18 3.88 3himB1 ILE 79 HB -0.33 -0.07 0.06 -0.04 1.89 1.50 3himB1 ILE 79 HG12 -0.19 0.24 0.19 -0.04 1.49 1.68 3himB1 ILE 79 HG13 -0.27 0.04 -0.02 -0.04 1.21 0.91 3himB1 ILE 79 HG23 0.08 0.03 0.01 -0.04 0.93 1.01 3himB1 ILE 79 HD13 -0.45 -0.05 0.02 -0.04 0.88 0.36 3himB1 THR 80 H -0.19 0.54 -0.20 -0.55 8.28 7.88 3himB1 THR 80 HA -0.21 0.00 0.52 -0.75 4.39 3.95 3himB1 THR 80 HB -0.16 0.05 0.18 -0.04 4.32 4.35 3himB1 THR 80 HG23 -0.13 -0.02 -0.05 -0.04 1.22 0.98 3himB1 ALA 81 H -0.14 0.63 0.02 -0.55 8.40 8.36 3himB1 ALA 81 HA -0.16 0.00 0.48 -0.75 4.34 3.91 3himB1 ALA 81 HB3 -0.06 -0.00 0.10 -0.04 1.41 1.41 3himB1 ALA 82 H -0.19 0.17 -0.66 -0.55 8.40 7.18 3himB1 ALA 82 HA -0.22 0.05 0.61 -0.75 4.34 4.02 3himB1 ALA 82 HB3 -0.05 -0.03 0.01 -0.04 1.41 1.30 3himB1 ASP 83 H -0.39 0.48 -0.27 -0.55 8.40 7.67 3himB1 ASP 83 HA -0.25 0.03 0.78 -0.75 4.63 4.43 3himB1 ASP 83 HB2 -0.23 0.06 0.10 -0.04 2.71 2.59 3himB1 ASP 83 HB3 -0.23 0.06 0.16 -0.04 2.70 2.64 3himB1 PHE 84 H 0.00 0.15 0.06 -0.55 8.34 7.99 3himB1 PHE 84 HA -0.02 0.25 0.89 -0.75 4.62 4.99 3himB1 PHE 84 HB2 -0.01 -0.06 0.13 -0.04 3.15 3.17 3himB1 PHE 84 HB3 -0.01 -0.07 0.02 -0.04 3.06 2.96 3himB1 PHE 84 HD2 -0.00 -0.06 -0.04 -0.04 7.28 7.14 3himB1 PHE 84 HE2 0.00 -0.04 -0.02 -0.04 7.38 7.27 3himB1 PHE 84 HZ 0.00 -0.04 -0.01 -0.04 7.32 7.23 3himB1 PRO 85 HA 0.02 0.11 0.41 -0.51 4.44 4.46 3himB1 PRO 85 HB2 0.01 0.02 0.02 -0.04 2.28 2.28 3himB1 PRO 85 HB3 -0.01 0.02 0.11 -0.04 2.02 2.10 3himB1 PRO 85 HG2 -0.02 0.05 0.02 -0.04 2.03 2.03 3himB1 PRO 85 HG3 -0.04 0.03 -0.04 -0.04 2.03 1.94 3himB1 PRO 85 HD2 0.03 0.10 0.14 -0.04 3.68 3.92 3himB1 PRO 85 HD3 -0.05 0.32 -0.18 -0.04 3.65 3.70 3himB1 ASP 86 H 0.09 0.03 -0.59 -0.55 8.40 7.39 3himB1 ASP 86 HA 0.02 0.20 0.80 -0.75 4.63 4.88 3himB1 ASP 86 HB2 0.01 -0.01 0.14 -0.04 2.71 2.81 3himB1 ASP 86 HB3 0.02 -0.01 0.00 -0.04 2.70 2.68 3himB1 ILE 87 H 0.06 0.49 -0.17 -0.55 8.25 8.08 3himB1 ILE 87 HA 0.00 0.20 0.91 -0.75 4.18 4.53 3himB1 ILE 87 HB 0.02 -0.11 0.13 -0.04 1.89 1.89 3himB1 ILE 87 HG12 0.15 0.24 0.10 -0.04 1.49 1.94 3himB1 ILE 87 HG13 0.08 0.04 -0.21 -0.04 1.21 1.07 3himB1 ILE 87 HG23 -0.03 -0.01 -0.13 -0.04 0.93 0.72 3himB1 ILE 87 HD13 0.13 -0.01 -0.11 -0.04 0.88 0.85 3himB1 ALA 88 H -0.00 0.10 0.12 -0.55 8.40 8.07 3himB1 ALA 88 HA -0.05 0.11 0.47 -0.75 4.34 4.12 3himB1 ALA 88 HB3 -0.03 0.01 0.13 -0.04 1.41 1.48 3himB1 ALA 89 H -0.13 0.17 0.17 -0.55 8.40 8.06 3himB1 ALA 89 HA -0.04 0.08 0.40 -0.75 4.34 4.03 3himB1 ALA 89 HB3 -0.39 0.04 0.07 -0.04 1.41 1.10 3himB1 PRO 90 HA 0.44 0.08 0.40 -0.51 4.44 4.86 3himB1 PRO 90 HB2 0.08 0.03 -0.01 -0.04 2.28 2.34 3himB1 PRO 90 HB3 0.22 0.11 0.06 -0.04 2.02 2.37 3himB1 PRO 90 HG2 -0.01 0.10 0.05 -0.04 2.03 2.12 3himB1 PRO 90 HG3 -0.06 0.10 0.03 -0.04 2.03 2.06 3himB1 PRO 90 HD2 -0.07 0.02 -0.11 -0.04 3.68 3.47 3himB1 PRO 90 HD3 -0.31 0.06 0.10 -0.04 3.65 3.47 3himB1 ASP 91 H 0.05 0.22 -0.27 -0.55 8.40 7.85 3himB1 ASP 91 HA 0.08 0.04 0.44 -0.75 4.63 4.44 3himB1 ASP 91 HB2 0.05 0.17 0.04 -0.04 2.71 2.92 3himB1 ASP 91 HB3 0.06 0.01 -0.01 -0.04 2.70 2.72 3himB1 ARG 92 H 0.08 0.47 -0.13 -0.55 8.46 8.33 3himB1 ARG 92 HA 0.11 0.08 0.60 -0.75 4.34 4.37 3himB1 ARG 92 HB2 0.07 0.13 0.15 -0.04 1.90 2.21 3himB1 ARG 92 HB3 0.04 -0.05 0.01 -0.04 1.80 1.76 3himB1 ARG 92 HG2 0.09 -0.10 0.02 -0.04 1.67 1.64 3himB1 ARG 92 HG3 0.06 0.13 -0.20 -0.04 1.67 1.61 3himB1 ARG 92 HD2 0.02 0.20 -0.04 -0.04 3.22 3.36 3himB1 ARG 92 HD3 0.00 -0.11 -0.10 -0.04 3.22 2.97 3himB1 LEU 93 H 0.17 0.55 -0.17 -0.55 8.37 8.38 3himB1 LEU 93 HA 0.18 0.01 0.47 -0.75 4.35 4.27 3himB1 LEU 93 HB2 0.30 0.03 0.04 -0.04 1.64 1.97 3himB1 LEU 93 HB3 0.21 0.13 0.10 -0.04 1.64 2.04 3himB1 LEU 93 HG 0.06 -0.04 -0.14 -0.04 1.64 1.49 3himB1 LEU 93 HD13 0.15 -0.02 -0.01 -0.04 0.93 1.01 3himB1 LEU 93 HD23 -0.20 0.00 -0.18 -0.04 0.89 0.47 3himB1 MET 94 H 0.13 0.60 0.01 -0.55 8.47 8.67 3himB1 MET 94 HA 0.10 -0.01 0.49 -0.75 4.52 4.35 3himB1 MET 94 HB2 0.10 0.11 0.17 -0.04 2.15 2.48 3himB1 MET 94 HB3 0.09 -0.05 0.03 -0.04 2.03 2.05 3himB1 MET 94 HG2 0.08 -0.05 0.02 -0.04 2.63 2.64 3himB1 MET 94 HG3 0.10 0.21 0.10 -0.04 2.56 2.92 3himB1 MET 94 HE3 0.06 -0.01 -0.01 -0.04 2.10 2.11 3himB1 SER 95 H 0.12 0.38 -0.45 -0.55 8.46 7.97 3himB1 SER 95 HA 0.11 -0.03 0.25 -0.75 4.49 4.06 3himB1 SER 95 HB2 0.17 0.01 0.17 -0.04 3.95 4.26 3himB1 SER 95 HB3 0.12 0.11 0.23 -0.04 3.93 4.35 3himB1 THR 96 H 0.09 0.57 -0.02 -0.55 8.28 8.38 3himB1 THR 96 HA 0.01 0.07 0.46 -0.75 4.39 4.17 3himB1 THR 96 HB -0.31 -0.08 -0.03 -0.04 4.32 3.86 3himB1 THR 96 HG23 -0.17 0.09 -0.05 -0.04 1.22 1.04 3himB1 VAL 97 H 0.24 0.59 -0.12 -0.55 8.24 8.40 3himB1 VAL 97 HA 0.33 -0.00 0.49 -0.75 4.13 4.19 3himB1 VAL 97 HB 0.13 0.13 0.14 -0.04 2.12 2.48 3himB1 VAL 97 HG13 0.12 -0.00 -0.21 -0.04 0.97 0.83 3himB1 VAL 97 HG23 0.01 -0.00 0.04 -0.04 0.95 0.95 3himB1 THR 98 H 0.14 0.67 -0.09 -0.55 8.28 8.46 3himB1 THR 98 HA 0.10 -0.08 0.43 -0.75 4.39 4.09 3himB1 THR 98 HB 0.10 0.17 0.16 -0.04 4.32 4.70 3himB1 THR 98 HG23 0.07 -0.04 -0.11 -0.04 1.22 1.09 3himB1 ALA 99 H 0.12 0.66 -0.10 -0.55 8.40 8.55 3himB1 ALA 99 HA 0.11 -0.04 0.42 -0.75 4.34 4.07 3himB1 ALA 99 HB3 0.07 0.02 0.02 -0.04 1.41 1.48 3himB1 TYR 100 H 0.32 0.67 -0.18 -0.55 8.29 8.56 3himB1 TYR 100 HA 0.14 0.00 0.42 -0.75 4.56 4.37 3himB1 TYR 100 HB2 0.37 0.12 0.13 -0.04 3.06 3.65 3himB1 TYR 100 HB3 0.27 0.03 0.20 -0.04 2.98 3.44 3himB1 TYR 100 HD2 0.07 0.02 -0.02 -0.04 7.15 7.18 3himB1 TYR 100 HE2 0.04 0.02 0.06 -0.04 6.85 6.93 3himB1 VAL 101 H 0.25 0.78 0.01 -0.55 8.24 8.73 3himB1 VAL 101 HA 0.01 0.03 0.43 -0.75 4.13 3.85 3himB1 VAL 101 HB 0.08 0.09 0.15 -0.04 2.12 2.40 3himB1 VAL 101 HG13 -0.13 -0.02 -0.22 -0.04 0.97 0.56 3himB1 VAL 101 HG23 0.28 0.01 -0.01 -0.04 0.95 1.19 3himB1 THR 102 H 0.05 0.67 -0.04 -0.55 8.28 8.42 3himB1 THR 102 HA -0.14 -0.09 0.40 -0.75 4.39 3.81 3himB1 THR 102 HB 0.05 0.11 0.11 -0.04 4.32 4.55 3himB1 THR 102 HG23 -0.04 -0.04 -0.09 -0.04 1.22 1.02 3himB1 TRP 103 H 0.18 0.66 -0.22 -0.55 7.97 8.05 3himB1 TRP 103 HA -0.15 -0.05 0.39 -0.75 4.62 4.06 3himB1 TRP 103 HB2 -0.10 0.11 0.14 -0.04 3.23 3.34 3himB1 TRP 103 HB3 -0.24 0.13 0.13 -0.04 3.23 3.21 3himB1 TRP 103 HD1 -0.10 0.01 -0.04 -0.04 7.22 7.05 3himB1 TRP 103 HE1 -0.10 -0.03 -0.15 -0.04 10.20 9.88 3himB1 TRP 103 HE3 -0.99 0.11 -0.49 -0.04 7.59 6.18 3himB1 TRP 103 HZ2 -0.14 -0.03 0.03 -0.04 7.44 7.26 3himB1 TRP 103 HZ3 -0.61 0.01 -0.11 -0.04 7.13 6.38 3himB1 TRP 103 HH2 -0.24 -0.06 -0.07 -0.04 7.19 6.77 3himB1 HIS 104 H 0.14 0.48 -0.23 -0.55 8.41 8.26 3himB1 HIS 104 HA 0.03 -0.01 0.33 -0.75 4.63 4.22 3himB1 HIS 104 HB2 -0.19 0.08 0.16 -0.04 3.26 3.28 3himB1 HIS 104 HB3 -0.18 -0.01 -0.02 -0.04 3.20 2.95 3himB1 HIS 104 HD2 -1.06 0.12 -0.09 -0.04 6.97 5.90 3himB1 HIS 104 HE1 -0.00 -0.02 -0.05 -0.04 7.75 7.63 3himB1 ALA 105 H -0.30 0.48 -0.15 -0.55 8.40 7.89 3himB1 ALA 105 HA -0.64 0.13 0.58 -0.75 4.34 3.65 3himB1 ALA 105 HB3 -1.14 -0.02 0.06 -0.04 1.41 0.26 3himB1 ASP 106 H -0.33 0.59 0.07 -0.55 8.40 8.19 3himB1 ASP 106 HA -0.19 0.02 0.47 -0.75 4.63 4.17 3himB1 ASP 106 HB2 -0.37 0.09 0.13 -0.04 2.71 2.52 3himB1 ASP 106 HB3 -0.27 -0.06 0.02 -0.04 2.70 2.35 3himB1 ASN 107 H -0.70 0.73 -0.17 -0.55 8.53 7.84 3himB1 ASN 107 HA -0.47 0.14 0.91 -0.75 4.76 4.59 3himB1 ASN 107 HB2 -2.47 0.16 0.08 -0.04 2.88 0.60 3himB1 ASN 107 HB3 -1.01 -0.15 0.17 -0.04 2.79 1.76 3himB1 ASN 107 HD21 -0.91 -0.05 -0.03 -0.04 7.03 5.99 3himB1 ASN 107 HD22 -2.27 0.27 0.11 -0.04 7.74 5.81 3himB1 ARG 108 H -0.27 0.41 -0.48 -0.55 8.46 7.57 3himB1 ARG 108 HA -0.16 0.04 0.30 -0.75 4.34 3.77 3himB1 ARG 108 HB2 -0.08 0.21 0.19 -0.04 1.90 2.18 3himB1 ARG 108 HB3 -0.14 0.22 0.22 -0.04 1.80 2.05 3himB1 ARG 108 HG2 -0.10 -0.07 0.06 -0.04 1.67 1.53 3himB1 ARG 108 HG3 -0.06 -0.10 -0.01 -0.04 1.67 1.46 3himB1 ARG 108 HD2 0.04 0.29 0.02 -0.04 3.22 3.52 3himB1 ARG 108 HD3 0.17 0.01 0.01 -0.04 3.22 3.37 3himB1 ALA 109 H -0.15 0.13 -0.17 -0.55 8.40 7.67 3himB1 ALA 109 HA -0.08 0.15 0.44 -0.75 4.34 4.10 3himB1 ALA 109 HB3 -0.07 0.01 0.05 -0.04 1.41 1.36 3himB1 SER 110 H -0.15 0.12 -0.08 -0.55 8.46 7.81 3himB1 SER 110 HA -0.04 0.00 0.54 -0.75 4.49 4.23 3himB1 SER 110 HB2 -0.09 -0.03 0.10 -0.04 3.95 3.88 3himB1 SER 110 HB3 -0.18 0.15 0.10 -0.04 3.93 3.97 3himB1 ALA 111 H -0.16 0.64 -0.19 -0.55 8.40 8.14 3himB1 ALA 111 HA 0.07 -0.05 0.33 -0.75 4.34 3.93 3himB1 ALA 111 HB3 0.08 0.04 0.04 -0.04 1.41 1.52 3himB1 ARG 112 H -0.17 0.80 -0.04 -0.55 8.46 8.50 3himB1 ARG 112 HA -0.88 -0.02 0.42 -0.75 4.34 3.11 3himB1 ARG 112 HB2 -0.19 0.12 0.22 -0.04 1.90 2.00 3himB1 ARG 112 HB3 -0.43 -0.09 0.02 -0.04 1.80 1.26 3himB1 ARG 112 HG2 -0.47 -0.13 -0.02 -0.04 1.67 1.01 3himB1 ARG 112 HG3 -0.17 0.21 0.07 -0.04 1.67 1.73 3himB1 ARG 112 HD2 0.01 -0.11 0.05 -0.04 3.22 3.13 3himB1 ARG 112 HD3 0.12 -0.03 0.07 -0.04 3.22 3.34 3himB1 VAL 113 H -0.10 0.46 -0.20 -0.55 8.24 7.85 3himB1 VAL 113 HA -0.02 -0.02 0.33 -0.75 4.13 3.67 3himB1 VAL 113 HB 0.04 0.09 0.14 -0.04 2.12 2.36 3himB1 VAL 113 HG13 0.20 -0.03 -0.12 -0.04 0.97 0.97 3himB1 VAL 113 HG23 0.11 0.03 0.03 -0.04 0.95 1.08 3himB1 GLY 114 H -0.02 0.61 -0.11 -0.55 8.43 8.37 3himB1 GLY 114 HA2 0.07 -0.07 0.36 -0.51 4.01 3.87 3himB1 GLY 114 HA3 0.05 0.07 0.26 -0.51 4.01 3.87 3himB1 GLN 115 H -0.05 0.62 -0.19 -0.55 8.47 8.30 3himB1 GLN 115 HA 0.20 0.03 0.52 -0.75 4.36 4.36 3himB1 TYR 116 H 0.03 0.72 0.04 -0.55 8.29 8.53 3himB1 TYR 116 HA 0.04 0.06 0.21 -0.75 4.56 4.12 3himB1 TYR 116 HB2 0.03 0.06 0.07 -0.04 3.06 3.18 3himB1 TYR 116 HB3 0.03 -0.08 0.11 -0.04 2.98 3.00 3himB1 TYR 116 HD2 0.05 -0.07 -0.13 -0.04 7.15 6.96 3himB1 TYR 116 HE2 0.05 0.02 -0.02 -0.04 6.85 6.85 3himB1 GLU 117 H 0.05 0.39 -0.27 -0.55 8.60 8.22 3himB1 GLU 117 HA -0.03 0.18 0.93 -0.75 4.29 4.61 3himB1 GLU 117 HB2 -0.30 0.12 0.08 -0.04 2.09 1.94 3himB1 GLU 117 HB3 -0.48 -0.11 0.14 -0.04 1.99 1.50 3himB1 GLU 117 HG2 -0.01 0.04 -0.07 -0.04 2.34 2.25 3himB1 GLU 117 HG3 -0.22 -0.02 0.03 -0.04 2.34 2.09 3himB1 LEU 118 H 0.09 0.38 -0.32 -0.55 8.37 7.98 3himB1 LEU 118 HA 0.12 0.06 0.37 -0.75 4.35 4.14 3himB1 LEU 118 HB2 0.20 0.02 0.06 -0.04 1.64 1.88 3himB1 LEU 118 HB3 0.43 -0.05 0.02 -0.04 1.64 1.99 3himB1 LEU 118 HG 0.15 0.18 0.09 -0.04 1.64 2.02 3himB1 LEU 118 HD13 0.17 -0.01 0.06 -0.04 0.93 1.11 3himB1 LEU 118 HD23 0.05 -0.03 0.03 -0.04 0.89 0.90 3himB1 ARG 119 H 0.03 0.17 -0.26 -0.55 8.46 7.84 3himB1 ARG 119 HA -0.09 0.08 0.39 -0.75 4.34 3.97 3himB1 ARG 119 HB2 -0.03 0.00 0.05 -0.04 1.90 1.88 3himB1 ARG 119 HB3 -0.01 0.02 0.07 -0.04 1.80 1.83 3himB1 ARG 119 HG2 -0.01 -0.04 -0.06 -0.04 1.67 1.52 3himB1 ARG 119 HG3 -0.01 0.03 -0.33 -0.04 1.67 1.32 3himB1 ARG 119 HD2 0.00 -0.02 -0.04 -0.04 3.22 3.12 3himB1 ARG 119 HD3 0.00 0.02 0.01 -0.04 3.22 3.21 3himB1 SER 120 H -0.05 0.44 -0.57 -0.55 8.46 7.73 3himB1 SER 120 HA 0.00 0.13 0.62 -0.75 4.49 4.49 3himB1 SER 120 HB2 -0.34 0.25 0.08 -0.04 3.95 3.90 3himB1 SER 120 HB3 -0.08 -0.13 0.06 -0.04 3.93 3.75 3himB1 LEU 121 H 0.05 0.47 -0.27 -0.55 8.37 8.07 3himB1 LEU 121 HA 0.11 -0.06 0.47 -0.75 4.35 4.12 3himB1 LEU 121 HB2 0.25 0.18 0.12 -0.04 1.64 2.14 3himB1 LEU 121 HB3 0.21 -0.15 -0.04 -0.04 1.64 1.62 3himB1 LEU 121 HG 0.10 0.08 0.01 -0.04 1.64 1.79 3himB1 LEU 121 HD13 0.17 0.01 -0.08 -0.04 0.93 1.00 3himB1 LEU 121 HD23 0.15 -0.02 -0.13 -0.04 0.89 0.85 3himB1 SER 122 H 0.10 0.01 0.16 -0.55 8.46 8.19 3himB1 SER 122 HA -0.03 0.20 0.53 -0.75 4.49 4.44 3himB1 SER 122 HB2 -0.16 0.07 0.16 -0.04 3.95 3.98 3himB1 SER 122 HB3 -0.11 0.03 0.16 -0.04 3.93 3.97 3himB1 PRO 123 HA 0.04 0.16 0.48 -0.51 4.44 4.60 3himB1 PRO 123 HB2 -0.04 -0.03 0.11 -0.04 2.28 2.28 3himB1 PRO 123 HB3 -0.01 0.08 0.09 -0.04 2.02 2.14 3himB1 PRO 123 HG2 -0.04 0.06 0.11 -0.04 2.03 2.12 3himB1 PRO 123 HG3 -0.04 0.12 0.10 -0.04 2.03 2.17 3himB1 PRO 123 HD2 -0.07 0.05 0.24 -0.04 3.68 3.85 3himB1 PRO 123 HD3 -0.04 0.23 0.22 -0.04 3.65 4.01 3himB1 GLU 124 H -0.13 0.14 -0.07 -0.55 8.60 7.99 3himB1 GLU 124 HA -0.03 0.12 0.36 -0.75 4.29 3.97 3himB1 HIS 125 H -0.25 0.01 -0.38 -0.55 8.41 7.26 3himB1 HIS 125 HA -0.36 0.09 0.44 -0.75 4.63 4.04 3himB1 HIS 125 HB2 -0.13 0.02 0.07 -0.04 3.26 3.19 3himB1 HIS 125 HB3 -0.25 0.05 0.02 -0.04 3.20 2.98 3himB1 HIS 125 HD2 -0.83 0.05 -0.12 -0.04 6.97 6.03 3himB1 HIS 125 HE1 -0.05 -0.06 -0.03 -0.04 7.75 7.57 3himB1 PHE 126 H 0.18 0.74 -0.15 -0.55 8.34 8.56 3himB1 PHE 126 HA 0.03 0.03 0.48 -0.75 4.62 4.41 3himB1 PHE 126 HB2 0.00 0.15 0.03 -0.04 3.15 3.30 3himB1 PHE 126 HB3 -0.01 0.04 0.10 -0.04 3.06 3.15 3himB1 PHE 126 HD2 0.00 0.06 -0.07 -0.04 7.28 7.22 3himB1 PHE 126 HE2 0.01 -0.02 -0.06 -0.04 7.38 7.27 3himB1 PHE 126 HZ 0.01 -0.00 -0.04 -0.04 7.32 7.25 3himB1 ALA 127 H 0.11 0.55 -0.16 -0.55 8.40 8.36 3himB1 ALA 127 HA -0.04 0.02 0.37 -0.75 4.34 3.93 3himB1 ALA 127 HB3 0.04 0.02 0.08 -0.04 1.41 1.51 3himB1 ILE 128 H 0.02 0.35 -0.31 -0.55 8.25 7.76 3himB1 ILE 128 HA 0.00 0.05 0.48 -0.75 4.18 3.95 3himB1 ILE 128 HB 0.15 0.09 0.18 -0.04 1.89 2.27 3himB1 ILE 128 HG12 0.06 -0.03 0.02 -0.04 1.49 1.50 3himB1 ILE 128 HG13 0.04 0.05 0.05 -0.04 1.21 1.31 3himB1 ILE 128 HG23 0.13 -0.01 -0.11 -0.04 0.93 0.90 3himB1 ILE 128 HD13 0.12 -0.03 -0.04 -0.04 0.88 0.89 3himB1 ILE 129 H -0.06 0.52 -0.05 -0.55 8.25 8.11 3himB1 ILE 129 HA -0.19 0.03 0.44 -0.75 4.18 3.70 3himB1 ILE 129 HB -0.26 0.10 0.17 -0.04 1.89 1.86 3himB1 ILE 129 HG12 0.14 0.17 0.09 -0.04 1.49 1.85 3himB1 ILE 129 HG13 0.02 -0.02 -0.02 -0.04 1.21 1.15 3himB1 ILE 129 HG23 -0.69 0.00 -0.10 -0.04 0.93 0.10 3himB1 ILE 129 HD13 -0.08 0.01 -0.16 -0.04 0.88 0.61 3himB1 ALA 130 H -0.39 0.61 -0.10 -0.55 8.40 7.98 3himB1 ALA 130 HA -0.27 0.01 0.37 -0.75 4.34 3.71 3himB1 ALA 130 HB3 -0.39 0.02 0.07 -0.04 1.41 1.07 3himB1 ASP 131 H -0.12 0.42 -0.33 -0.55 8.40 7.83 3himB1 ASP 131 HA -0.05 -0.01 0.44 -0.75 4.63 4.25 3himB1 ASP 131 HB2 -0.04 0.07 0.16 -0.04 2.71 2.86 3himB1 ASP 131 HB3 -0.03 0.16 0.17 -0.04 2.70 2.95 3himB1 ILE 132 H -0.08 0.49 -0.12 -0.55 8.25 7.99 3himB1 ILE 132 HA -0.03 0.00 0.50 -0.75 4.18 3.89 3himB1 ILE 132 HB -0.07 0.11 0.13 -0.04 1.89 2.02 3himB1 ILE 132 HG12 0.01 -0.05 0.02 -0.04 1.49 1.43 3himB1 ILE 132 HG13 -0.02 0.13 0.10 -0.04 1.21 1.39 3himB1 ILE 132 HG23 0.01 -0.03 -0.21 -0.04 0.93 0.65 3himB1 ILE 132 HD13 0.02 -0.02 -0.03 -0.04 0.88 0.80 3himB1 ARG 133 H -0.09 0.60 -0.11 -0.55 8.46 8.31 3himB1 ARG 133 HA 0.06 0.02 0.51 -0.75 4.34 4.18 3himB1 ARG 133 HB2 -0.06 0.11 0.18 -0.04 1.90 2.09 3himB1 ARG 133 HB3 0.03 -0.06 -0.00 -0.04 1.80 1.73 3himB1 ARG 133 HG2 0.19 -0.03 0.02 -0.04 1.67 1.81 3himB1 ARG 133 HG3 0.04 0.02 0.03 -0.04 1.67 1.71 3himB1 ARG 133 HD2 -0.15 0.00 -0.08 -0.04 3.22 2.95 3himB1 ARG 133 HD3 -0.18 -0.03 -0.12 -0.04 3.22 2.85 3himB1 ARG 134 H -0.04 0.66 -0.07 -0.55 8.46 8.46 3himB1 ARG 134 HA -0.01 -0.03 0.46 -0.75 4.34 4.02 3himB1 SER 135 H -0.03 0.51 -0.19 -0.55 8.46 8.19 3himB1 SER 135 HA -0.04 -0.02 0.39 -0.75 4.49 4.05 3himB1 SER 135 HB2 -0.05 0.15 0.15 -0.04 3.95 4.16 3himB1 SER 135 HB3 -0.07 -0.04 0.01 -0.04 3.93 3.79 3himB1 THR 136 H -0.04 0.52 -0.18 -0.55 8.28 8.03 3himB1 THR 136 HA -0.13 0.02 0.46 -0.75 4.39 3.99 3himB1 THR 136 HB 0.03 0.13 0.18 -0.04 4.32 4.62 3himB1 THR 136 HG23 0.04 -0.02 -0.08 -0.04 1.22 1.12 3himB1 THR 137 H -0.00 0.51 -0.12 -0.55 8.28 8.12 3himB1 THR 137 HA 0.10 0.03 0.41 -0.75 4.39 4.17 3himB1 THR 137 HB 0.01 0.14 0.13 -0.04 4.32 4.56 3himB1 THR 137 HG23 0.03 -0.03 -0.11 -0.04 1.22 1.06 3himB1 LYS 138 H -0.03 0.55 -0.20 -0.55 8.42 8.19 3himB1 LYS 138 HA -0.01 -0.09 0.32 -0.75 4.32 3.78 3himB1 VAL 139 H -0.15 0.45 -0.40 -0.55 8.24 7.59 3himB1 VAL 139 HA -0.17 0.02 0.43 -0.75 4.13 3.65 3himB1 VAL 139 HB -0.53 0.17 0.10 -0.04 2.12 1.82 3himB1 VAL 139 HG13 -0.43 -0.02 -0.15 -0.04 0.97 0.33 3himB1 VAL 139 HG23 -0.21 0.06 0.04 -0.04 0.95 0.80 3himB1 PHE 140 H -0.11 0.42 -0.17 -0.55 8.34 7.93 3himB1 PHE 140 HA -0.06 0.07 0.51 -0.75 4.62 4.39 3himB1 PHE 140 HB2 -0.12 0.14 0.20 -0.04 3.15 3.33 3himB1 PHE 140 HB3 -0.09 -0.07 0.04 -0.04 3.06 2.90 3himB1 PHE 140 HD2 -0.19 0.01 0.01 -0.04 7.28 7.07 3himB1 PHE 140 HE2 -0.66 -0.03 -0.17 -0.04 7.38 6.48 3himB1 PHE 140 HZ -0.30 0.06 -0.15 -0.04 7.32 6.88 3himB1 THR 141 H 0.06 0.47 -0.01 -0.55 8.28 8.25 3himB1 THR 141 HA 0.06 -0.01 0.33 -0.75 4.39 4.01 3himB1 THR 141 HB 0.02 -0.06 -0.01 -0.04 4.32 4.23 3himB1 THR 141 HG23 0.03 0.04 -0.04 -0.04 1.22 1.21 3himB1 ARG 142 H -0.01 0.71 -0.18 -0.55 8.46 8.43 3himB1 ARG 142 HA 0.00 -0.02 0.44 -0.75 4.34 4.01 3himB1 ILE 143 H 0.02 0.44 -0.22 -0.55 8.25 7.94 3himB1 ILE 143 HA 0.04 0.00 0.35 -0.75 4.18 3.82 3himB1 ILE 143 HB 0.12 0.12 0.17 -0.04 1.89 2.26 3himB1 ILE 143 HG12 0.02 -0.08 -0.03 -0.04 1.49 1.36 3himB1 ILE 143 HG13 -0.03 -0.00 0.04 -0.04 1.21 1.18 3himB1 ILE 143 HG23 0.21 -0.03 -0.15 -0.04 0.93 0.93 3himB1 ILE 143 HD13 -0.08 0.03 -0.10 -0.04 0.88 0.69 3himB1 ILE 144 H 0.12 0.62 -0.11 -0.55 8.25 8.34 3himB1 ILE 144 HA 0.44 0.01 0.32 -0.75 4.18 4.19 3himB1 ILE 144 HB 0.08 0.04 0.13 -0.04 1.89 2.10 3himB1 ILE 144 HG12 -0.05 -0.02 -0.03 -0.04 1.49 1.35 3himB1 ILE 144 HG13 0.11 0.16 0.04 -0.04 1.21 1.49 3himB1 ILE 144 HG23 0.04 -0.02 -0.06 -0.04 0.93 0.86 3himB1 ILE 144 HD13 -0.02 -0.03 -0.15 -0.04 0.88 0.64 3himB1 GLU 145 H 0.07 0.74 -0.09 -0.55 8.60 8.77 3himB1 GLU 145 HA 0.04 -0.03 0.50 -0.75 4.29 4.05 3himB1 GLU 145 HB2 0.02 0.18 0.23 -0.04 2.09 2.48 3himB1 GLU 145 HB3 0.01 -0.06 0.02 -0.04 1.99 1.92 3himB1 GLU 145 HG2 0.02 -0.07 0.05 -0.04 2.34 2.29 3himB1 GLU 145 HG3 0.03 0.07 0.08 -0.04 2.34 2.48 3himB1 ALA 146 H 0.02 0.77 -0.04 -0.55 8.40 8.61 3himB1 ALA 146 HA -0.03 -0.02 0.42 -0.75 4.34 3.95 3himB1 ALA 146 HB3 -0.04 0.04 0.15 -0.04 1.41 1.53 3himB1 GLY 147 H -0.08 0.58 -0.16 -0.55 8.43 8.22 3himB1 GLY 147 HA2 -0.46 -0.06 0.44 -0.51 4.01 3.42 3himB1 GLY 147 HA3 -1.03 0.08 0.28 -0.51 4.01 2.82 3himB1 ALA 148 H 0.01 0.50 -0.12 -0.55 8.40 8.25 3himB1 ALA 148 HA -0.04 0.26 0.60 -0.75 4.34 4.40 3himB1 ALA 148 HB3 0.03 0.02 0.14 -0.04 1.41 1.56 3himB1 THR 149 H -0.04 0.61 -0.02 -0.55 8.28 8.28 3himB1 THR 149 HA -0.02 0.00 0.36 -0.75 4.39 3.98 3himB1 THR 149 HB -0.02 0.00 0.09 -0.04 4.32 4.35 3himB1 THR 149 HG23 -0.01 0.11 0.06 -0.04 1.22 1.33 3himB1 ALA 150 H -0.11 0.28 -0.31 -0.55 8.40 7.71 3himB1 ALA 150 HA -0.05 0.14 0.68 -0.75 4.34 4.35 3himB1 ALA 150 HB3 -0.12 -0.02 0.14 -0.04 1.41 1.37 3himB1 GLY 151 H -0.09 0.41 -0.30 -0.55 8.43 7.91 3himB1 GLY 151 HA2 -0.04 0.11 0.37 -0.51 4.01 3.94 3himB1 GLY 151 HA3 -0.00 0.02 0.51 -0.51 4.01 4.02 3himB1 ASP 152 H -0.21 0.14 -0.20 -0.55 8.40 7.58 3himB1 ASP 152 HA -0.10 0.08 0.66 -0.75 4.63 4.51 3himB1 ASP 152 HB2 -0.61 -0.06 0.15 -0.04 2.71 2.14 3himB1 ASP 152 HB3 -0.37 -0.06 0.04 -0.04 2.70 2.26 3himB1 PHE 153 H -0.23 0.37 -0.20 -0.55 8.34 7.73 3himB1 PHE 153 HA -0.22 0.24 0.66 -0.75 4.62 4.54 3himB1 PHE 153 HB2 -0.12 -0.11 -0.24 -0.04 3.15 2.65 3himB1 PHE 153 HB3 -0.10 0.11 -0.01 -0.04 3.06 3.02 3himB1 PHE 153 HD2 -0.06 0.22 -0.17 -0.04 7.28 7.24 3himB1 PHE 153 HE2 -0.00 0.01 -0.17 -0.04 7.38 7.18 3himB1 PHE 153 HZ 0.01 -0.01 -0.28 -0.04 7.32 6.99 3himB1 HIS 154 H -0.00 0.57 0.06 -0.55 8.41 8.50 3himB1 HIS 154 HA -0.00 0.10 0.66 -0.75 4.63 4.63 3himB1 HIS 154 HB2 -0.08 -0.01 0.15 -0.04 3.26 3.28 3himB1 HIS 154 HB3 -0.08 -0.06 0.09 -0.04 3.20 3.11 3himB1 HIS 154 HD2 0.02 0.29 -0.04 -0.04 6.97 7.20 3himB1 HIS 154 HE1 -0.00 -0.04 -0.02 -0.04 7.75 7.64 3himB1 PRO 155 HA -0.04 0.11 0.30 -0.51 4.44 4.30 3himB1 PRO 155 HB2 0.03 -0.18 -0.34 -0.04 2.28 1.74 3himB1 PRO 155 HB3 -0.02 0.03 -0.01 -0.04 2.02 1.98 3himB1 PRO 155 HG2 0.03 -0.02 -0.08 -0.04 2.03 1.91 3himB1 PRO 155 HG3 0.05 0.03 -0.06 -0.04 2.03 2.02 3himB1 PRO 155 HD2 0.03 0.14 -0.04 -0.04 3.68 3.77 3himB1 PRO 155 HD3 0.06 0.09 -0.28 -0.04 3.65 3.48 3himB1 PHE 156 H 0.11 0.20 0.16 -0.55 8.34 8.25 3himB1 PHE 156 HA 0.02 0.15 0.64 -0.75 4.62 4.67 3himB1 PHE 156 HB2 -0.01 -0.05 0.19 -0.04 3.15 3.24 3himB1 PHE 156 HB3 -0.00 -0.04 0.02 -0.04 3.06 3.00 3himB1 PHE 156 HD2 -0.00 0.00 0.08 -0.04 7.28 7.32 3himB1 PHE 156 HE2 -0.00 0.00 0.02 -0.04 7.38 7.36 3himB1 PHE 156 HZ -0.00 -0.01 0.01 -0.04 7.32 7.28 3himB1 ASP 157 H 0.13 0.17 -0.10 -0.55 8.40 8.05 3himB1 ASP 157 HA 0.06 0.17 0.76 -0.75 4.63 4.87 3himB1 ASP 157 HB2 0.08 0.17 -0.32 -0.04 2.71 2.60 3himB1 ASP 157 HB3 0.06 -0.03 0.05 -0.04 2.70 2.73 3himB1 ILE 158 H 0.04 0.27 0.08 -0.55 8.25 8.09 3himB1 ILE 158 HA 0.02 0.12 0.31 -0.75 4.18 3.88 3himB1 ILE 158 HB 0.03 -0.02 0.13 -0.04 1.89 1.98 3himB1 ILE 158 HG12 0.04 0.05 -0.07 -0.04 1.49 1.47 3himB1 ILE 158 HG13 0.03 0.01 -0.01 -0.04 1.21 1.21 3himB1 ILE 158 HG23 0.03 0.01 -0.10 -0.04 0.93 0.84 3himB1 ILE 158 HD13 0.03 0.03 -0.02 -0.04 0.88 0.88 3himB1 GLU 159 H 0.02 0.13 -0.05 -0.55 8.60 8.15 3himB1 GLU 159 HA 0.01 0.09 0.41 -0.75 4.29 4.04 3himB1 ALA 160 H 0.01 0.06 -0.29 -0.55 8.40 7.63 3himB1 ALA 160 HA -0.01 0.06 0.46 -0.75 4.34 4.09 3himB1 ALA 160 HB3 0.00 0.04 0.05 -0.04 1.41 1.46 3himB1 ALA 161 H -0.00 0.47 -0.19 -0.55 8.40 8.13 3himB1 ALA 161 HA -0.05 0.05 0.43 -0.75 4.34 4.01 3himB1 ALA 161 HB3 -0.04 0.03 0.06 -0.04 1.41 1.41 3himB1 ALA 162 H -0.02 0.56 -0.03 -0.55 8.40 8.36 3himB1 ALA 162 HA -0.09 0.04 0.46 -0.75 4.34 3.99 3himB1 ALA 162 HB3 0.03 0.02 0.07 -0.04 1.41 1.48 3himB1 LEU 163 H -0.03 0.65 -0.06 -0.55 8.37 8.39 3himB1 LEU 163 HA -0.02 -0.00 0.45 -0.75 4.35 4.02 3himB1 LEU 163 HB2 -0.01 -0.03 0.10 -0.04 1.64 1.67 3himB1 LEU 163 HB3 -0.02 0.09 0.19 -0.04 1.64 1.86 3himB1 LEU 163 HG -0.02 0.03 -0.40 -0.04 1.64 1.21 3himB1 LEU 163 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.87 3himB1 LEU 163 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.81 3himB1 ALA 164 H -0.06 0.65 -0.13 -0.55 8.40 8.31 3himB1 ALA 164 HA -0.06 -0.01 0.27 -0.75 4.34 3.78 3himB1 ALA 164 HB3 -0.08 0.02 0.10 -0.04 1.41 1.41 3himB1 ILE 165 H -0.18 0.53 -0.20 -0.55 8.25 7.85 3himB1 ILE 165 HA -0.22 0.01 0.47 -0.75 4.18 3.69 3himB1 ILE 165 HB -0.49 0.10 0.18 -0.04 1.89 1.64 3himB1 ILE 165 HG12 -0.26 -0.05 0.04 -0.04 1.49 1.19 3himB1 ILE 165 HG13 -0.22 0.01 0.05 -0.04 1.21 1.00 3himB1 ILE 165 HG23 -1.02 -0.02 -0.11 -0.04 0.93 -0.26 3himB1 ILE 165 HD13 -0.24 -0.00 -0.05 -0.04 0.88 0.55 3himB1 THR 166 H -0.18 0.60 -0.06 -0.55 8.28 8.09 3himB1 THR 166 HA -0.05 0.01 0.38 -0.75 4.39 3.98 3himB1 THR 166 HB 0.09 -0.05 0.04 -0.04 4.32 4.37 3himB1 THR 166 HG23 -0.07 0.07 0.04 -0.04 1.22 1.22 3himB1 SER 167 H -0.02 0.78 -0.09 -0.55 8.46 8.59 3himB1 SER 167 HA 0.04 -0.01 0.39 -0.75 4.49 4.15 3himB1 SER 167 HB2 0.01 -0.05 0.05 -0.04 3.95 3.92 3himB1 SER 167 HB3 -0.02 0.11 0.12 -0.04 3.93 4.10 3himB1 LEU 168 H -0.04 0.60 -0.12 -0.55 8.37 8.26 3himB1 LEU 168 HA 0.06 -0.01 0.42 -0.75 4.35 4.07 3himB1 LEU 168 HB2 -0.15 0.11 0.16 -0.04 1.64 1.71 3himB1 LEU 168 HB3 -0.31 -0.07 -0.04 -0.04 1.64 1.19 3himB1 LEU 168 HG -0.16 0.15 0.08 -0.04 1.64 1.68 3himB1 LEU 168 HD13 -0.48 -0.02 -0.04 -0.04 0.93 0.34 3himB1 LEU 168 HD23 -0.21 -0.02 -0.01 -0.04 0.89 0.60 3himB1 GLY 169 H 0.15 0.52 -0.13 -0.55 8.43 8.43 3himB1 GLY 169 HA2 -0.02 -0.02 0.40 -0.51 4.01 3.86 3himB1 GLY 169 HA3 -0.22 0.07 0.24 -0.51 4.01 3.59 3himB1 ILE 170 H -0.16 0.59 -0.07 -0.55 8.25 8.06 3himB1 ILE 170 HA -0.90 0.01 0.34 -0.75 4.18 2.88 3himB1 ILE 170 HB -0.02 0.11 0.13 -0.04 1.89 2.08 3himB1 ILE 170 HG12 0.05 -0.04 0.01 -0.04 1.49 1.47 3himB1 ILE 170 HG13 -0.05 0.01 0.06 -0.04 1.21 1.19 3himB1 ILE 170 HG23 0.08 -0.02 -0.15 -0.04 0.93 0.79 3himB1 ILE 170 HD13 0.13 -0.02 -0.09 -0.04 0.88 0.86 3himB1 ASP 171 H 0.01 0.51 -0.27 -0.55 8.40 8.10 3himB1 ASP 171 HA 0.11 0.04 0.43 -0.75 4.63 4.45 3himB1 ASP 171 HB2 0.13 0.08 0.09 -0.04 2.71 2.97 3himB1 ASP 171 HB3 0.27 0.06 0.05 -0.04 2.70 3.04 3himB1 VAL 172 H -0.02 0.47 -0.25 -0.55 8.24 7.90 3himB1 VAL 172 HA -1.15 -0.08 0.46 -0.75 4.13 2.61 3himB1 VAL 172 HB -0.21 0.37 0.13 -0.04 2.12 2.37 3himB1 VAL 172 HG13 -0.60 0.00 -0.26 -0.04 0.97 0.07 3himB1 VAL 172 HG23 0.06 0.04 0.04 -0.04 0.95 1.04 3himB1 SER 173 H -0.13 0.37 -0.41 -0.55 8.46 7.74 3himB1 SER 173 HA -0.14 0.14 0.38 -0.75 4.49 4.11 3himB1 SER 173 HB2 0.04 0.11 0.09 -0.04 3.95 4.15 3himB1 SER 173 HB3 -0.03 -0.03 0.16 -0.04 3.93 3.98 3himB1 ARG 174 H -0.01 0.29 -0.40 -0.55 8.46 7.78 3himB1 ARG 174 HA 0.16 0.07 0.64 -0.75 4.34 4.45 3himB1 ARG 174 HB2 0.23 -0.07 0.11 -0.04 1.90 2.13 3himB1 ARG 174 HB3 0.23 0.11 0.19 -0.04 1.80 2.28 3himB1 ARG 174 HG2 0.19 0.02 -0.19 -0.04 1.67 1.64 3himB1 ARG 174 HG3 0.19 -0.03 0.03 -0.04 1.67 1.82 3himB1 ARG 174 HD2 0.09 -0.04 -0.02 -0.04 3.22 3.20 3himB1 ARG 174 HD3 0.08 -0.03 0.00 -0.04 3.22 3.24 3himB1 TRP 175 H -0.16 0.28 0.05 -0.55 7.97 7.59 3himB1 TRP 175 HA 0.06 0.15 0.42 -0.75 4.62 4.49 3himB1 TRP 175 HB2 0.07 -0.08 0.03 -0.04 3.23 3.20 3himB1 TRP 175 HB3 0.07 -0.05 0.00 -0.04 3.23 3.21 3himB1 TRP 175 HD1 0.09 0.02 -0.08 -0.04 7.22 7.20 3himB1 TRP 175 HE1 0.13 -0.01 -0.18 -0.04 10.20 10.09 3himB1 TRP 175 HE3 0.09 0.02 -0.45 -0.04 7.59 7.21 3himB1 TRP 175 HZ2 -0.12 -0.01 -0.04 -0.04 7.44 7.23 3himB1 TRP 175 HZ3 0.25 -0.09 0.03 -0.04 7.13 7.29 3himB1 TRP 175 HH2 -0.06 -0.09 -0.03 -0.04 7.19 6.96 3himB1 PHE 176 H -0.46 0.47 -0.05 -0.55 8.34 7.75 3himB1 PHE 176 HA -0.17 -0.11 0.41 -0.75 4.62 4.00 3himB1 PHE 176 HB2 -1.39 -0.13 0.11 -0.04 3.15 1.70 3himB1 PHE 176 HB3 -0.54 0.19 0.11 -0.04 3.06 2.78 3himB1 PHE 176 HD2 -0.31 0.03 -0.13 -0.04 7.28 6.82 3himB1 PHE 176 HE2 -0.04 -0.09 -0.34 -0.04 7.38 6.86 3himB1 PHE 176 HZ -0.04 0.02 -0.40 -0.04 7.32 6.85 3himB1 PRO 177 HA -1.33 0.03 0.53 -0.51 4.44 3.16 3himB1 PRO 177 HB2 -0.43 0.05 0.02 -0.04 2.28 1.88 3himB1 PRO 177 HB3 -1.10 -0.03 0.20 -0.04 2.02 1.05 3himB1 PRO 177 HG2 -0.23 -0.01 0.09 -0.04 2.03 1.84 3himB1 PRO 177 HG3 -0.26 -0.01 0.11 -0.04 2.03 1.82 3himB1 PRO 177 HD2 -0.14 0.11 0.46 -0.04 3.68 4.07 3himB1 PRO 177 HD3 -0.16 0.07 0.06 -0.04 3.65 3.58 3himB1 SER 178 H 0.06 0.55 0.23 -0.55 8.46 8.75 3himB1 SER 178 HA -0.04 0.27 0.83 -0.75 4.49 4.80 3himB1 SER 178 HB2 0.07 -0.07 0.17 -0.04 3.95 4.08 3himB1 SER 178 HB3 0.40 0.18 0.03 -0.04 3.93 4.49 3himB1 HIS 179 H -0.09 0.16 0.11 -0.55 8.41 8.05 3himB1 HIS 179 HA -0.04 0.15 0.45 -0.75 4.63 4.43 3himB1 HIS 179 HB2 -0.04 -0.05 0.12 -0.04 3.26 3.24 3himB1 HIS 179 HB3 -0.05 0.03 0.02 -0.04 3.20 3.16 3himB1 HIS 179 HD2 -0.01 -0.01 0.05 -0.04 6.97 6.96 3himB1 HIS 179 HE1 -0.01 0.01 -0.01 -0.04 7.75 7.69 3himB1 THR 180 H -0.03 0.03 -0.10 -0.55 8.28 7.63 3himB1 THR 180 HA -0.19 0.15 0.56 -0.75 4.39 4.16 3himB1 THR 180 HB -0.63 -0.02 0.03 -0.04 4.32 3.65 3himB1 THR 180 HG23 -0.77 0.00 -0.05 -0.04 1.22 0.37 3himB1 TYR 181 H 0.10 0.03 -0.27 -0.55 8.29 7.60 3himB1 TYR 181 HA 0.13 0.17 1.08 -0.75 4.56 5.18 3himB1 TYR 181 HB2 0.62 0.01 0.12 -0.04 3.06 3.76 3himB1 TYR 181 HB3 0.40 -0.01 -0.02 -0.04 2.98 3.31 3himB1 TYR 181 HD2 0.02 -0.02 -0.09 -0.04 7.15 7.03 3himB1 TYR 181 HE2 -0.02 0.03 -0.09 -0.04 6.85 6.73 3himB1 SER 182 H 0.11 0.13 0.11 -0.55 8.46 8.26 3himB1 SER 182 HA -0.50 0.16 0.83 -0.75 4.49 4.23 3himB1 SER 182 HB2 -0.11 -0.00 0.11 -0.04 3.95 3.90 3himB1 SER 182 HB3 -0.12 0.23 -0.09 -0.04 3.93 3.90 3himB1 ASP 183 H 0.22 0.00 0.13 -0.55 8.40 8.20 3himB1 ASP 183 HA 0.16 0.31 0.90 -0.75 4.63 5.25 3himB1 ASP 183 HB2 0.09 0.12 0.06 -0.04 2.71 2.93 3himB1 ASP 183 HB3 0.13 -0.05 0.23 -0.04 2.70 2.96 3himB1 PRO 184 HA -0.18 0.08 0.32 -0.51 4.44 4.15 3himB1 PRO 184 HB2 -0.06 0.03 -0.00 -0.04 2.28 2.20 3himB1 PRO 184 HB3 -0.23 0.09 0.11 -0.04 2.02 1.94 3himB1 PRO 184 HG2 -0.03 0.06 0.08 -0.04 2.03 2.10 3himB1 PRO 184 HG3 -0.12 0.12 0.03 -0.04 2.03 2.01 3himB1 PRO 184 HD2 0.09 0.07 0.24 -0.04 3.68 4.04 3himB1 PRO 184 HD3 0.31 0.37 0.11 -0.04 3.65 4.40 3himB1 ARG 185 H 0.04 0.13 -0.31 -0.55 8.46 7.77 3himB1 ARG 185 HA 0.02 0.11 0.32 -0.75 4.34 4.03 3himB1 ARG 185 HB2 0.05 -0.02 0.05 -0.04 1.90 1.94 3himB1 ARG 185 HB3 0.04 0.05 0.02 -0.04 1.80 1.86 3himB1 ARG 185 HG2 0.02 0.05 0.01 -0.04 1.67 1.71 3himB1 ARG 185 HG3 0.02 -0.05 0.02 -0.04 1.67 1.62 3himB1 ARG 185 HD2 0.03 0.03 0.00 -0.04 3.22 3.24 3himB1 ARG 185 HD3 0.02 0.04 0.01 -0.04 3.22 3.25 3himB1 ILE 186 H 0.10 0.20 -0.17 -0.55 8.25 7.82 3himB1 ILE 186 HA 0.09 0.07 0.45 -0.75 4.18 4.04 3himB1 ILE 186 HB 0.23 0.05 0.19 -0.04 1.89 2.32 3himB1 ILE 186 HG12 0.09 0.02 0.03 -0.04 1.49 1.60 3himB1 ILE 186 HG13 0.10 -0.09 0.06 -0.04 1.21 1.24 3himB1 ILE 186 HG23 0.28 0.02 -0.07 -0.04 0.93 1.12 3himB1 ILE 186 HD13 0.09 0.01 0.07 -0.04 0.88 1.00 3himB1 ILE 187 H 0.09 0.34 -0.09 -0.55 8.25 8.03 3himB1 ILE 187 HA -0.38 0.04 0.39 -0.75 4.18 3.47 3himB1 ILE 187 HB -0.03 -0.04 0.02 -0.04 1.89 1.80 3himB1 ILE 187 HG12 -0.06 0.06 -0.05 -0.04 1.49 1.40 3himB1 ILE 187 HG13 -0.73 0.01 -0.17 -0.04 1.21 0.28 3himB1 ILE 187 HG23 -0.16 0.03 -0.03 -0.04 0.93 0.72 3himB1 ILE 187 HD13 -1.01 -0.02 0.01 -0.04 0.88 -0.18 3himB1 ALA 188 H -0.06 0.60 -0.17 -0.55 8.40 8.22 3himB1 ALA 188 HA 0.00 0.01 0.32 -0.75 4.34 3.92 3himB1 ALA 188 HB3 0.02 0.01 0.12 -0.04 1.41 1.52 3himB1 ALA 189 H 0.02 0.46 -0.23 -0.55 8.40 8.10 3himB1 ALA 189 HA 0.06 0.01 0.37 -0.75 4.34 4.03 3himB1 ALA 189 HB3 0.06 0.03 0.13 -0.04 1.41 1.58 3himB1 ARG 190 H 0.01 0.57 -0.08 -0.55 8.46 8.41 3himB1 ARG 190 HA 0.08 0.00 0.50 -0.75 4.34 4.17 3himB1 ARG 190 HB2 -0.08 0.15 0.18 -0.04 1.90 2.11 3himB1 ARG 190 HB3 0.03 -0.01 -0.03 -0.04 1.80 1.76 3himB1 ARG 190 HG2 0.12 -0.02 -0.00 -0.04 1.67 1.73 3himB1 ARG 190 HG3 0.10 -0.03 0.06 -0.04 1.67 1.76 3himB1 ARG 190 HD2 0.15 0.09 0.01 -0.04 3.22 3.44 3himB1 ARG 190 HD3 0.17 -0.02 -0.01 -0.04 3.22 3.32 3himB1 TYR 191 H 0.12 0.56 -0.20 -0.55 8.29 8.22 3himB1 TYR 191 HA -0.01 0.00 0.40 -0.75 4.56 4.21 3himB1 TYR 191 HB2 0.02 0.12 0.11 -0.04 3.06 3.27 3himB1 TYR 191 HB3 0.01 -0.05 -0.02 -0.04 2.98 2.88 3himB1 TYR 191 HD2 0.01 -0.04 -0.20 -0.04 7.15 6.88 3himB1 TYR 191 HE2 0.06 0.06 -0.10 -0.04 6.85 6.83 3himB1 VAL 192 H 0.13 0.74 -0.05 -0.55 8.24 8.51 3himB1 VAL 192 HA 0.07 -0.00 0.55 -0.75 4.13 3.99 3himB1 VAL 192 HB 0.08 0.15 0.21 -0.04 2.12 2.52 3himB1 VAL 192 HG13 0.07 -0.02 -0.10 -0.04 0.97 0.87 3himB1 VAL 192 HG23 0.10 0.04 0.07 -0.04 0.95 1.12 3himB1 GLU 193 H 0.07 0.51 -0.15 -0.55 8.60 8.49 3himB1 GLU 193 HA 0.04 0.01 0.39 -0.75 4.29 3.97 3himB1 GLU 193 HB2 0.06 0.19 0.17 -0.04 2.09 2.47 3himB1 GLU 193 HB3 0.04 -0.05 0.01 -0.04 1.99 1.95 3himB1 GLU 193 HG2 0.05 -0.06 0.04 -0.04 2.34 2.33 3himB1 GLU 193 HG3 0.06 0.06 0.10 -0.04 2.34 2.51 3himB1 LEU 194 H 0.05 0.37 -0.27 -0.55 8.37 7.98 3himB1 LEU 194 HA -0.01 0.04 0.46 -0.75 4.35 4.09 3himB1 LEU 194 HB2 -0.04 0.07 0.14 -0.04 1.64 1.77 3himB1 LEU 194 HB3 -0.07 -0.05 0.01 -0.04 1.64 1.50 3himB1 LEU 194 HG 0.05 0.07 0.04 -0.04 1.64 1.77 3himB1 LEU 194 HD13 0.08 -0.02 -0.07 -0.04 0.93 0.88 3himB1 LEU 194 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.83 3himB1 ALA 195 H -0.03 0.67 -0.04 -0.55 8.40 8.45 3himB1 ALA 195 HA -0.12 -0.02 0.48 -0.75 4.34 3.93 3himB1 ALA 195 HB3 -0.08 0.02 0.10 -0.04 1.41 1.41 3himB1 LEU 196 H -0.03 0.58 -0.17 -0.55 8.37 8.21 3himB1 LEU 196 HA -0.17 -0.03 0.40 -0.75 4.35 3.80 3himB1 LEU 196 HB2 0.01 0.11 0.10 -0.04 1.64 1.82 3himB1 LEU 196 HB3 0.02 0.05 -0.04 -0.04 1.64 1.63 3himB1 LEU 196 HG 0.02 0.06 0.03 -0.04 1.64 1.71 3himB1 LEU 196 HD13 0.07 -0.00 -0.05 -0.04 0.93 0.90 3himB1 LEU 196 HD23 0.10 0.01 0.02 -0.04 0.89 0.97 3himB1 ARG 197 H -0.03 0.42 -0.24 -0.55 8.46 8.05 3himB1 ARG 197 HA -0.01 0.11 0.37 -0.75 4.34 4.06 3himB1 ARG 197 HB2 -0.01 0.09 0.20 -0.04 1.90 2.14 3himB1 ARG 197 HB3 0.00 -0.06 -0.01 -0.04 1.80 1.69 3himB1 ARG 197 HG2 0.01 0.03 0.02 -0.04 1.67 1.70 3himB1 ARG 197 HG3 0.01 -0.05 0.00 -0.04 1.67 1.59 3himB1 ARG 197 HD2 0.02 -0.04 -0.00 -0.04 3.22 3.16 3himB1 ARG 197 HD3 0.02 0.06 0.01 -0.04 3.22 3.26 3himB1 MET 198 H -0.06 0.61 -0.11 -0.55 8.47 8.35 3himB1 MET 198 HA -0.01 -0.00 0.44 -0.75 4.52 4.20 3himB1 MET 198 HB2 -0.10 0.12 0.22 -0.04 2.15 2.35 3himB1 MET 198 HB3 -0.07 -0.11 -0.01 -0.04 2.03 1.80 3himB1 MET 198 HG2 -0.04 -0.06 0.04 -0.04 2.63 2.53 3himB1 MET 198 HG3 -0.06 0.13 0.02 -0.04 2.56 2.61 3himB1 MET 198 HE3 -0.15 0.02 -0.28 -0.04 2.10 1.65 3himB1 VAL 199 H -0.20 0.53 -0.24 -0.55 8.24 7.78 3himB1 VAL 199 HA -0.13 0.02 0.58 -0.75 4.13 3.84 3himB1 VAL 199 HB -0.51 -0.08 0.11 -0.04 2.12 1.59 3himB1 VAL 199 HG13 -0.26 -0.01 -0.04 -0.04 0.97 0.62 3himB1 VAL 199 HG23 -1.10 0.06 -0.03 -0.04 0.95 -0.17 3himB1 GLY 200 H -0.07 0.34 -0.73 -0.55 8.43 7.43 3himB1 GLY 200 HA2 0.01 0.11 0.25 -0.51 4.01 3.87 3himB1 GLY 200 HA3 0.02 0.01 0.23 -0.51 4.01 3.76 3himB1 CYS 201 H -0.06 0.37 -0.14 -0.55 8.50 8.12 3himB1 CYS 201 HA 0.19 0.30 0.77 -0.75 4.58 5.09 3himB1 CYS 201 HB2 0.20 -0.10 0.04 -0.04 2.97 3.07 3himB1 CYS 201 HB3 0.07 -0.05 0.00 -0.04 2.97 2.95 3himB1 ALA 202 H 0.11 0.14 0.16 -0.55 8.40 8.26 3himB1 ALA 202 HA 0.06 0.03 0.48 -0.75 4.34 4.16 3himB1 ALA 202 HB3 0.06 -0.01 0.09 -0.04 1.41 1.51 3himB1 ASP 203 H 0.04 0.04 0.04 -0.55 8.40 7.97 3himB1 ASP 203 HA 0.04 0.19 0.24 -0.75 4.63 4.35 3himB1 ASP 203 HB2 0.03 -0.02 0.08 -0.04 2.71 2.76 3himB1 ASP 203 HB3 0.03 0.01 0.05 -0.04 2.70 2.75