============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TRP 27 1.040 -0.428 12.289 0.914 -99.200 -91.000 TRP6 27 1.020 -0.980 12.840 -1.317 -99.200 -91.000 HIS 40 0.900 2.462 -6.586 -4.065 -99.200 -91.000 TRP 44 1.040 4.566 -0.261 4.904 -99.200 -91.000 TRP6 44 1.020 2.768 1.110 5.576 -99.200 -91.000 HIS 49 0.900 3.266 13.935 -0.785 -99.200 -91.000 PHE 53 1.000 -2.401 8.973 -11.380 -99.200 -91.000 TYR 58 0.840 6.906 -6.269 -6.666 -99.200 -91.000 TYR 63 0.840 -2.875 0.443 -4.141 -99.200 -91.000 HIS 65 0.900 -5.087 12.147 -0.197 -99.200 -91.000 PHE 68 1.000 -4.511 14.084 -9.021 -99.200 -91.000 HIS 75 0.900 -9.254 12.252 -12.174 -99.200 -91.000 HIS 76 0.900 -8.098 12.766 -20.575 -99.200 -91.000 HIS 77 0.900 -3.037 6.157 -17.567 -99.200 -91.000 HIS 78 0.900 -11.183 5.343 -17.109 -99.200 -91.000 HIS 79 0.900 -6.911 -1.194 -22.807 -99.200 -91.000 HIS 80 0.900 -1.363 3.698 -24.728 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jvmA1 MET 1 HA -0.00 -0.02 0.08 -0.75 4.52 3.83 2jvmA1 MET 1 HB2 -0.00 -0.01 0.11 -0.04 2.15 2.20 2jvmA1 MET 1 HB3 -0.00 -0.01 0.05 -0.04 2.03 2.03 2jvmA1 MET 1 HG2 -0.00 -0.00 -0.01 -0.04 2.63 2.58 2jvmA1 MET 1 HG3 -0.00 -0.01 -0.00 -0.04 2.56 2.50 2jvmA1 MET 1 HE3 -0.00 -0.00 -0.02 -0.04 2.10 2.04 2jvmA1 ARG 2 H -0.00 0.25 0.04 -0.55 8.46 8.20 2jvmA1 ARG 2 HA -0.00 0.07 0.59 -0.75 4.34 4.24 2jvmA1 ARG 2 HB2 -0.00 -0.02 0.18 -0.04 1.90 2.02 2jvmA1 ARG 2 HB3 -0.00 0.02 0.03 -0.04 1.80 1.80 2jvmA1 ARG 2 HG2 -0.00 0.04 0.03 -0.04 1.67 1.69 2jvmA1 ARG 2 HG3 -0.00 -0.02 0.03 -0.04 1.67 1.63 2jvmA1 ARG 2 HD2 -0.00 -0.01 -0.01 -0.04 3.22 3.16 2jvmA1 ARG 2 HD3 -0.00 0.04 -0.10 -0.04 3.22 3.13 2jvmA1 ARG 3 H -0.00 0.21 0.22 -0.55 8.46 8.34 2jvmA1 ARG 3 HA -0.00 0.15 0.81 -0.75 4.34 4.54 2jvmA1 ARG 3 HB2 -0.00 0.00 0.01 -0.04 1.90 1.87 2jvmA1 ARG 3 HB3 -0.00 0.02 -0.05 -0.04 1.80 1.73 2jvmA1 ARG 3 HG2 -0.00 0.07 0.09 -0.04 1.67 1.79 2jvmA1 ARG 3 HG3 -0.00 -0.03 -0.22 -0.04 1.67 1.39 2jvmA1 ARG 3 HD2 -0.00 -0.00 -0.06 -0.04 3.22 3.11 2jvmA1 ARG 3 HD3 -0.00 0.01 -0.02 -0.04 3.22 3.16 2jvmA1 GLN 4 H -0.00 0.11 0.10 -0.55 8.47 8.13 2jvmA1 GLN 4 HA -0.00 0.14 0.57 -0.75 4.36 4.32 2jvmA1 GLN 4 HB2 -0.00 -0.05 0.14 -0.04 2.15 2.21 2jvmA1 GLN 4 HB3 0.00 0.06 0.01 -0.04 2.02 2.05 2jvmA1 GLN 4 HG2 0.00 0.04 0.00 -0.04 2.40 2.40 2jvmA1 GLN 4 HG3 -0.00 -0.02 0.05 -0.04 2.39 2.38 2jvmA1 GLN 4 HE21 0.00 0.02 0.01 -0.04 6.97 6.96 2jvmA1 GLN 4 HE22 0.00 -0.02 0.01 -0.04 7.69 7.64 2jvmA1 PRO 5 HA -0.00 0.00 0.29 -0.51 4.44 4.22 2jvmA1 PRO 5 HB2 -0.00 -0.03 -0.00 -0.04 2.28 2.21 2jvmA1 PRO 5 HB3 -0.00 0.03 0.03 -0.04 2.02 2.04 2jvmA1 PRO 5 HG2 0.00 0.00 0.08 -0.04 2.03 2.07 2jvmA1 PRO 5 HG3 -0.00 0.08 0.11 -0.04 2.03 2.18 2jvmA1 PRO 5 HD2 0.00 0.04 0.19 -0.04 3.68 3.87 2jvmA1 PRO 5 HD3 -0.00 0.31 0.38 -0.04 3.65 4.30 2jvmA1 LYS 6 H -0.00 0.13 0.15 -0.55 8.42 8.15 2jvmA1 LYS 6 HA -0.00 0.13 0.83 -0.75 4.32 4.53 2jvmA1 LYS 6 HB2 -0.00 -0.02 -0.01 -0.04 1.87 1.80 2jvmA1 LYS 6 HB3 -0.00 0.06 0.07 -0.04 1.79 1.88 2jvmA1 LYS 6 HG2 -0.00 0.01 0.16 -0.04 1.46 1.59 2jvmA1 LYS 6 HG3 -0.00 -0.03 0.18 -0.04 1.46 1.57 2jvmA1 LYS 6 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.66 2jvmA1 LYS 6 HD3 -0.00 0.02 0.03 -0.04 1.68 1.69 2jvmA1 LYS 6 HE2 -0.00 -0.00 0.02 -0.04 2.99 2.96 2jvmA1 LYS 6 HE3 -0.00 0.02 0.02 -0.04 2.99 2.99 2jvmA1 THR 7 H 0.00 0.23 0.07 -0.55 8.28 8.03 2jvmA1 THR 7 HA -0.00 0.13 0.56 -0.75 4.39 4.32 2jvmA1 THR 7 HB 0.00 -0.01 0.19 -0.04 4.32 4.46 2jvmA1 THR 7 HG23 0.00 -0.01 -0.10 -0.04 1.22 1.07 2jvmA1 ARG 8 H -0.00 0.37 0.12 -0.55 8.46 8.39 2jvmA1 ARG 8 HA 0.00 0.11 0.89 -0.75 4.34 4.58 2jvmA1 ARG 8 HB2 -0.00 0.02 0.01 -0.04 1.90 1.89 2jvmA1 ARG 8 HB3 -0.00 0.06 0.21 -0.04 1.80 2.02 2jvmA1 ARG 8 HG2 -0.00 0.04 -0.07 -0.04 1.67 1.60 2jvmA1 ARG 8 HG3 -0.00 -0.03 0.05 -0.04 1.67 1.65 2jvmA1 ARG 8 HD2 -0.00 0.02 0.04 -0.04 3.22 3.24 2jvmA1 ARG 8 HD3 -0.00 0.01 0.03 -0.04 3.22 3.22 2jvmA1 GLN 9 H 0.00 0.27 0.06 -0.55 8.47 8.25 2jvmA1 GLN 9 HA 0.00 0.19 0.60 -0.75 4.36 4.40 2jvmA1 GLN 9 HB2 0.00 0.00 0.03 -0.04 2.15 2.14 2jvmA1 GLN 9 HB3 0.00 0.01 0.12 -0.04 2.02 2.12 2jvmA1 GLN 9 HG2 0.00 0.02 -0.12 -0.04 2.40 2.27 2jvmA1 GLN 9 HG3 0.00 0.03 -0.17 -0.04 2.39 2.21 2jvmA1 GLN 9 HE21 0.00 0.03 -0.00 -0.04 6.97 6.96 2jvmA1 GLN 9 HE22 0.00 -0.01 -0.00 -0.04 7.69 7.64 2jvmA1 GLU 10 H 0.00 -0.01 -0.43 -0.55 8.60 7.61 2jvmA1 GLU 10 HA 0.00 0.07 0.48 -0.75 4.29 4.09 2jvmA1 GLU 10 HB2 0.00 0.01 0.11 -0.04 2.09 2.17 2jvmA1 GLU 10 HB3 0.00 0.02 -0.01 -0.04 1.99 1.96 2jvmA1 GLU 10 HG2 0.00 0.05 -0.01 -0.04 2.34 2.33 2jvmA1 GLU 10 HG3 0.00 -0.11 0.03 -0.04 2.34 2.22 2jvmA1 SER 11 H 0.00 0.25 0.14 -0.55 8.46 8.30 2jvmA1 SER 11 HA -0.00 0.16 0.85 -0.75 4.49 4.74 2jvmA1 SER 11 HB2 0.00 -0.00 0.15 -0.04 3.95 4.05 2jvmA1 SER 11 HB3 -0.00 0.00 -0.00 -0.04 3.93 3.89 2jvmA1 ALA 12 H -0.00 0.19 0.01 -0.55 8.40 8.06 2jvmA1 ALA 12 HA 0.00 0.13 0.72 -0.75 4.34 4.45 2jvmA1 ALA 12 HB3 -0.00 0.00 0.01 -0.04 1.41 1.38 2jvmA1 ARG 13 H 0.01 0.26 0.13 -0.55 8.46 8.30 2jvmA1 ARG 13 HA -0.00 0.08 0.58 -0.75 4.34 4.24 2jvmA1 ARG 13 HB2 -0.00 0.09 -0.24 -0.04 1.90 1.70 2jvmA1 ARG 13 HB3 0.01 0.01 0.01 -0.04 1.80 1.78 2jvmA1 ARG 13 HG2 -0.00 0.00 -0.09 -0.04 1.67 1.54 2jvmA1 ARG 13 HG3 0.00 -0.03 -0.32 -0.04 1.67 1.27 2jvmA1 ARG 13 HD2 -0.01 -0.09 0.08 -0.04 3.22 3.16 2jvmA1 ARG 13 HD3 -0.01 0.05 0.04 -0.04 3.22 3.26 2jvmA1 MET 14 H -0.01 0.20 0.06 -0.55 8.47 8.17 2jvmA1 MET 14 HA -0.00 0.20 0.91 -0.75 4.52 4.87 2jvmA1 MET 14 HB2 -0.02 0.00 0.16 -0.04 2.15 2.25 2jvmA1 MET 14 HB3 -0.04 0.00 -0.01 -0.04 2.03 1.94 2jvmA1 MET 14 HG2 -0.01 0.07 -0.07 -0.04 2.63 2.58 2jvmA1 MET 14 HG3 -0.01 -0.06 -0.16 -0.04 2.56 2.28 2jvmA1 MET 14 HE3 -0.01 0.01 -0.05 -0.04 2.10 2.00 2jvmA1 SER 15 H 0.01 0.27 0.06 -0.55 8.46 8.25 2jvmA1 SER 15 HA -0.00 0.12 0.62 -0.75 4.49 4.48 2jvmA1 SER 15 HB2 0.15 0.04 0.19 -0.04 3.95 4.28 2jvmA1 SER 15 HB3 0.10 -0.02 0.17 -0.04 3.93 4.14 2jvmA1 ILE 16 H -0.07 0.29 -0.59 -0.55 8.25 7.33 2jvmA1 ILE 16 HA -0.11 0.02 0.27 -0.75 4.18 3.61 2jvmA1 ILE 16 HB -0.09 0.21 0.09 -0.04 1.89 2.07 2jvmA1 ILE 16 HG12 -0.06 0.01 -0.03 -0.04 1.49 1.37 2jvmA1 ILE 16 HG13 -0.05 -0.08 -0.45 -0.04 1.21 0.58 2jvmA1 ILE 16 HG23 -0.06 -0.08 0.05 -0.04 0.93 0.79 2jvmA1 ILE 16 HD13 -0.05 0.01 -0.09 -0.04 0.88 0.71 2jvmA1 GLU 17 H -0.14 0.12 0.10 -0.55 8.60 8.12 2jvmA1 GLU 17 HA -0.40 0.25 0.79 -0.75 4.29 4.18 2jvmA1 GLU 17 HB2 -0.06 0.05 0.15 -0.04 2.09 2.18 2jvmA1 GLU 17 HB3 -0.11 0.00 -0.21 -0.04 1.99 1.63 2jvmA1 GLU 17 HG2 -0.08 -0.10 -0.04 -0.04 2.34 2.08 2jvmA1 GLU 17 HG3 -0.05 0.05 -0.12 -0.04 2.34 2.17 2jvmA1 ALA 18 H -0.10 0.06 -0.09 -0.55 8.40 7.72 2jvmA1 ALA 18 HA 0.00 0.27 0.86 -0.75 4.34 4.72 2jvmA1 ALA 18 HB3 -0.02 0.00 -0.02 -0.04 1.41 1.33 2jvmA1 PRO 19 HA 0.04 0.12 0.81 -0.51 4.44 4.90 2jvmA1 PRO 19 HB2 -0.03 0.06 -0.04 -0.04 2.28 2.23 2jvmA1 PRO 19 HB3 0.10 0.10 0.14 -0.04 2.02 2.32 2jvmA1 PRO 19 HG2 -0.02 0.03 -0.01 -0.04 2.03 1.98 2jvmA1 PRO 19 HG3 0.18 0.09 -0.01 -0.04 2.03 2.25 2jvmA1 PRO 19 HD2 0.03 0.11 0.19 -0.04 3.68 3.98 2jvmA1 PRO 19 HD3 0.17 0.09 -0.17 -0.04 3.65 3.70 2jvmA1 GLU 20 H -0.02 0.15 0.11 -0.55 8.60 8.30 2jvmA1 GLU 20 HA -0.06 0.08 0.58 -0.75 4.29 4.14 2jvmA1 GLU 20 HB2 -0.05 0.03 0.18 -0.04 2.09 2.22 2jvmA1 GLU 20 HB3 -0.07 -0.03 0.05 -0.04 1.99 1.89 2jvmA1 GLU 20 HG2 -0.02 0.02 0.04 -0.04 2.34 2.34 2jvmA1 GLU 20 HG3 -0.02 -0.07 0.02 -0.04 2.34 2.23 2jvmA1 THR 21 H -0.09 0.33 0.34 -0.55 8.28 8.31 2jvmA1 THR 21 HA -0.24 0.35 1.01 -0.75 4.39 4.76 2jvmA1 THR 21 HB -0.10 0.02 0.00 -0.04 4.32 4.20 2jvmA1 THR 21 HG23 -0.14 0.00 -0.24 -0.04 1.22 0.80 2jvmA1 VAL 22 H -0.30 0.58 0.32 -0.55 8.24 8.29 2jvmA1 VAL 22 HA -0.06 0.16 1.01 -0.75 4.13 4.49 2jvmA1 VAL 22 HB 0.16 -0.04 0.05 -0.04 2.12 2.25 2jvmA1 VAL 22 HG13 0.08 0.01 -0.12 -0.04 0.97 0.90 2jvmA1 VAL 22 HG23 -0.07 0.01 -0.16 -0.04 0.95 0.68 2jvmA1 VAL 23 H -0.03 0.17 0.14 -0.55 8.24 7.97 2jvmA1 VAL 23 HA -0.05 0.28 0.83 -0.75 4.13 4.45 2jvmA1 VAL 23 HB -0.06 -0.03 0.14 -0.04 2.12 2.13 2jvmA1 VAL 23 HG13 -0.10 -0.00 -0.13 -0.04 0.97 0.69 2jvmA1 VAL 23 HG23 -0.05 0.02 -0.05 -0.04 0.95 0.83 2jvmA1 VAL 24 H -0.10 0.74 0.38 -0.55 8.24 8.71 2jvmA1 VAL 24 HA -0.08 0.20 0.96 -0.75 4.13 4.45 2jvmA1 VAL 24 HB -0.07 -0.13 0.07 -0.04 2.12 1.96 2jvmA1 VAL 24 HG13 0.03 0.03 -0.24 -0.04 0.97 0.74 2jvmA1 VAL 24 HG23 -0.07 0.04 -0.25 -0.04 0.95 0.63 2jvmA1 SER 25 H -0.11 0.22 0.19 -0.55 8.46 8.20 2jvmA1 SER 25 HA -0.48 0.10 0.91 -0.75 4.49 4.27 2jvmA1 SER 25 HB2 -0.12 0.03 0.06 -0.04 3.95 3.88 2jvmA1 SER 25 HB3 -0.06 0.04 0.06 -0.04 3.93 3.93 2jvmA1 THR 26 H -0.09 0.05 -0.05 -0.55 8.28 7.64 2jvmA1 THR 26 HA 0.03 0.18 0.96 -0.75 4.39 4.80 2jvmA1 THR 26 HB 0.07 0.11 0.02 -0.04 4.32 4.48 2jvmA1 THR 26 HG23 0.17 -0.07 0.07 -0.04 1.22 1.35 2jvmA1 TRP 27 H 0.18 0.19 0.11 -0.55 7.97 7.90 2jvmA1 TRP 27 HA 0.01 0.09 0.42 -0.75 4.62 4.39 2jvmA1 TRP 27 HB2 0.01 -0.01 0.09 -0.04 3.23 3.28 2jvmA1 TRP 27 HB3 -0.24 0.10 0.08 -0.04 3.23 3.13 2jvmA1 TRP 27 HD1 0.06 0.00 0.07 -0.04 7.22 7.32 2jvmA1 TRP 27 HE1 -0.11 0.02 0.01 -0.04 10.20 10.08 2jvmA1 TRP 27 HE3 -0.32 0.03 -0.11 -0.04 7.59 7.15 2jvmA1 TRP 27 HZ2 -0.33 0.01 0.00 -0.04 7.44 7.08 2jvmA1 TRP 27 HZ3 -0.20 0.05 -0.16 -0.04 7.13 6.78 2jvmA1 TRP 27 HH2 -0.12 0.06 0.02 -0.04 7.19 7.12 2jvmA1 LYS 28 H 0.26 0.01 -0.15 -0.55 8.42 7.99 2jvmA1 LYS 28 HA 0.23 0.43 1.10 -0.75 4.32 5.32 2jvmA1 LYS 28 HB2 0.23 -0.08 0.12 -0.04 1.87 2.10 2jvmA1 LYS 28 HB3 0.40 0.05 -0.04 -0.04 1.79 2.16 2jvmA1 LYS 28 HG2 0.17 0.09 -0.05 -0.04 1.46 1.63 2jvmA1 LYS 28 HG3 0.17 -0.10 -0.07 -0.04 1.46 1.42 2jvmA1 LYS 28 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.61 2jvmA1 LYS 28 HD3 -0.05 0.03 -0.06 -0.04 1.68 1.55 2jvmA1 LYS 28 HE2 0.03 0.03 -0.08 -0.04 2.99 2.93 2jvmA1 LYS 28 HE3 0.04 -0.03 -0.05 -0.04 2.99 2.92 2jvmA1 VAL 29 H 0.12 0.52 0.19 -0.55 8.24 8.52 2jvmA1 VAL 29 HA -0.07 0.16 0.88 -0.75 4.13 4.35 2jvmA1 VAL 29 HB -0.35 -0.04 -0.12 -0.04 2.12 1.56 2jvmA1 VAL 29 HG13 -0.33 0.01 -0.09 -0.04 0.97 0.52 2jvmA1 VAL 29 HG23 -0.05 0.05 -0.24 -0.04 0.95 0.67 2jvmA1 ALA 30 H -0.49 0.17 0.11 -0.55 8.40 7.64 2jvmA1 ALA 30 HA -1.02 0.31 1.08 -0.75 4.34 3.96 2jvmA1 ALA 30 HB3 -1.33 -0.00 0.05 -0.04 1.41 0.09 2jvmA1 CYS 31 H -0.32 0.68 0.32 -0.55 8.50 8.64 2jvmA1 CYS 31 HA -0.19 0.14 0.62 -0.75 4.58 4.40 2jvmA1 CYS 31 HB2 -0.21 -0.01 -0.04 -0.04 2.97 2.67 2jvmA1 CYS 31 HB3 0.16 -0.01 0.02 -0.04 2.97 3.09 2jvmA1 ASP 32 H -0.13 0.16 -0.09 -0.55 8.40 7.79 2jvmA1 ASP 32 HA -0.37 0.24 0.44 -0.75 4.63 4.19 2jvmA1 ASP 32 HB2 -0.16 0.07 -0.34 -0.04 2.71 2.24 2jvmA1 ASP 32 HB3 -0.14 -0.01 0.03 -0.04 2.70 2.54 2jvmA1 GLY 33 H -1.26 0.14 0.15 -0.55 8.43 6.91 2jvmA1 GLY 33 HA2 -0.26 -0.32 0.43 -0.51 4.01 3.35 2jvmA1 GLY 33 HA3 -0.17 0.24 0.67 -0.51 4.01 4.24 2jvmA1 GLY 34 H -0.05 0.29 0.23 -0.55 8.43 8.35 2jvmA1 GLY 34 HA2 0.01 0.02 0.32 -0.51 4.01 3.85 2jvmA1 GLY 34 HA3 0.03 -0.07 0.45 -0.51 4.01 3.91 2jvmA1 GLU 35 H 0.01 0.05 0.19 -0.55 8.60 8.30 2jvmA1 GLU 35 HA -0.01 0.27 0.92 -0.75 4.29 4.73 2jvmA1 GLU 35 HB2 -0.01 -0.03 0.03 -0.04 2.09 2.04 2jvmA1 GLU 35 HB3 0.00 0.00 0.00 -0.04 1.99 1.95 2jvmA1 GLU 35 HG2 -0.01 0.09 0.07 -0.04 2.34 2.45 2jvmA1 GLU 35 HG3 -0.01 0.02 0.02 -0.04 2.34 2.33 2jvmA1 GLY 36 H -0.00 0.14 0.16 -0.55 8.43 8.19 2jvmA1 GLY 36 HA2 0.00 0.07 0.37 -0.51 4.01 3.94 2jvmA1 GLY 36 HA3 0.01 -0.01 0.53 -0.51 4.01 4.03 2jvmA1 ALA 37 H 0.01 0.12 0.21 -0.55 8.40 8.20 2jvmA1 ALA 37 HA 0.01 0.23 0.77 -0.75 4.34 4.58 2jvmA1 ALA 37 HB3 0.01 0.00 0.08 -0.04 1.41 1.47 2jvmA1 LEU 38 H 0.02 0.39 -0.12 -0.55 8.37 8.12 2jvmA1 LEU 38 HA 0.05 0.11 0.59 -0.75 4.35 4.34 2jvmA1 LEU 38 HB2 0.04 0.01 0.18 -0.04 1.64 1.83 2jvmA1 LEU 38 HB3 0.09 -0.03 -0.04 -0.04 1.64 1.62 2jvmA1 LEU 38 HG 0.03 -0.07 0.09 -0.04 1.64 1.66 2jvmA1 LEU 38 HD13 0.04 -0.04 0.11 -0.04 0.93 1.00 2jvmA1 LEU 38 HD23 0.05 0.05 -0.02 -0.04 0.89 0.93 2jvmA1 GLY 39 H 0.05 0.30 0.15 -0.55 8.43 8.39 2jvmA1 GLY 39 HA2 -0.05 -0.07 0.56 -0.51 4.01 3.94 2jvmA1 GLY 39 HA3 -0.03 0.09 0.17 -0.51 4.01 3.73 2jvmA1 HIS 40 H -0.26 0.18 0.20 -0.55 8.41 7.98 2jvmA1 HIS 40 HA -0.15 0.17 0.63 -0.75 4.63 4.53 2jvmA1 HIS 40 HB2 -0.50 0.08 0.09 -0.04 3.26 2.89 2jvmA1 HIS 40 HB3 -0.25 0.04 -0.22 -0.04 3.20 2.73 2jvmA1 HIS 40 HD2 0.06 -0.01 -0.16 -0.04 6.97 6.81 2jvmA1 HIS 40 HE1 -0.01 -0.02 -0.26 -0.04 7.75 7.41 2jvmA1 PRO 41 HA -0.06 0.06 0.44 -0.51 4.44 4.36 2jvmA1 PRO 41 HB2 -0.01 0.12 -0.05 -0.04 2.28 2.29 2jvmA1 PRO 41 HB3 -0.02 0.01 0.13 -0.04 2.02 2.10 2jvmA1 PRO 41 HG2 -0.05 0.06 0.05 -0.04 2.03 2.05 2jvmA1 PRO 41 HG3 -0.04 0.04 0.06 -0.04 2.03 2.05 2jvmA1 PRO 41 HD2 -0.13 0.11 0.14 -0.04 3.68 3.76 2jvmA1 PRO 41 HD3 -0.08 0.14 0.20 -0.04 3.65 3.87 2jvmA1 ARG 42 H -0.04 0.05 0.17 -0.55 8.46 8.09 2jvmA1 ARG 42 HA -0.10 0.45 0.63 -0.75 4.34 4.57 2jvmA1 ARG 42 HB2 -0.08 -0.02 0.13 -0.04 1.90 1.89 2jvmA1 ARG 42 HB3 -0.02 -0.06 0.16 -0.04 1.80 1.84 2jvmA1 ARG 42 HG2 -0.19 -0.03 -0.31 -0.04 1.67 1.10 2jvmA1 ARG 42 HG3 -0.28 0.08 -0.08 -0.04 1.67 1.35 2jvmA1 ARG 42 HD2 0.04 -0.03 -0.04 -0.04 3.22 3.15 2jvmA1 ARG 42 HD3 -0.10 -0.02 -0.07 -0.04 3.22 2.99 2jvmA1 VAL 43 H -0.05 0.64 0.40 -0.55 8.24 8.68 2jvmA1 VAL 43 HA 0.08 0.15 0.83 -0.75 4.13 4.44 2jvmA1 VAL 43 HB 0.07 -0.09 -0.04 -0.04 2.12 2.03 2jvmA1 VAL 43 HG13 0.13 0.02 0.01 -0.04 0.97 1.09 2jvmA1 VAL 43 HG23 0.10 0.09 -0.20 -0.04 0.95 0.90 2jvmA1 TRP 44 H 0.26 0.18 0.15 -0.55 7.97 8.01 2jvmA1 TRP 44 HA -0.01 0.34 1.11 -0.75 4.62 5.31 2jvmA1 TRP 44 HB2 0.01 -0.03 0.14 -0.04 3.23 3.31 2jvmA1 TRP 44 HB3 0.01 0.03 -0.04 -0.04 3.23 3.18 2jvmA1 TRP 44 HD1 0.01 0.00 -0.11 -0.04 7.22 7.09 2jvmA1 TRP 44 HE1 0.00 0.00 -0.09 -0.04 10.20 10.08 2jvmA1 TRP 44 HE3 0.00 0.04 -0.32 -0.04 7.59 7.28 2jvmA1 TRP 44 HZ2 0.00 -0.00 -0.06 -0.04 7.44 7.34 2jvmA1 TRP 44 HZ3 0.01 0.17 -0.24 -0.04 7.13 7.03 2jvmA1 TRP 44 HH2 0.00 -0.01 -0.05 -0.04 7.19 7.09 2jvmA1 LEU 45 H 0.07 0.71 0.35 -0.55 8.37 8.96 2jvmA1 LEU 45 HA 0.10 0.19 0.94 -0.75 4.35 4.82 2jvmA1 LEU 45 HB2 -0.03 -0.02 -0.02 -0.04 1.64 1.54 2jvmA1 LEU 45 HB3 0.04 0.03 0.00 -0.04 1.64 1.68 2jvmA1 LEU 45 HG -0.01 -0.02 -0.23 -0.04 1.64 1.34 2jvmA1 LEU 45 HD13 0.02 0.00 -0.11 -0.04 0.93 0.80 2jvmA1 LEU 45 HD23 0.05 0.04 -0.11 -0.04 0.89 0.83 2jvmA1 SER 46 H 0.08 0.21 0.13 -0.55 8.46 8.33 2jvmA1 SER 46 HA 0.14 0.26 1.02 -0.75 4.49 5.16 2jvmA1 SER 46 HB2 0.10 0.01 -0.11 -0.04 3.95 3.90 2jvmA1 SER 46 HB3 0.06 -0.01 0.08 -0.04 3.93 4.01 2jvmA1 ILE 47 H 0.17 0.76 0.22 -0.55 8.25 8.85 2jvmA1 ILE 47 HA 0.08 0.14 0.54 -0.75 4.18 4.18 2jvmA1 ILE 47 HB 0.48 -0.10 0.10 -0.04 1.89 2.32 2jvmA1 ILE 47 HG12 0.13 0.00 -0.12 -0.04 1.49 1.46 2jvmA1 ILE 47 HG13 0.12 0.16 -0.02 -0.04 1.21 1.42 2jvmA1 ILE 47 HG23 0.20 -0.01 -0.37 -0.04 0.93 0.72 2jvmA1 ILE 47 HD13 0.05 -0.02 -0.21 -0.04 0.88 0.66 2jvmA1 PRO 48 HA -0.05 0.04 0.46 -0.51 4.44 4.38 2jvmA1 PRO 48 HB2 -0.12 -0.09 0.09 -0.04 2.28 2.12 2jvmA1 PRO 48 HB3 -0.06 0.04 0.08 -0.04 2.02 2.04 2jvmA1 PRO 48 HG2 -0.09 0.10 0.12 -0.04 2.03 2.12 2jvmA1 PRO 48 HG3 -0.04 0.08 0.10 -0.04 2.03 2.13 2jvmA1 PRO 48 HD2 -0.04 0.18 0.05 -0.04 3.68 3.82 2jvmA1 PRO 48 HD3 0.01 0.36 0.34 -0.04 3.65 4.31 2jvmA1 HIS 49 H -0.03 0.18 0.21 -0.55 8.41 8.23 2jvmA1 HIS 49 HA -0.73 0.12 0.24 -0.75 4.63 3.50 2jvmA1 HIS 49 HB2 -0.40 -0.01 0.08 -0.04 3.26 2.90 2jvmA1 HIS 49 HB3 -0.71 0.04 0.08 -0.04 3.20 2.56 2jvmA1 HIS 49 HD2 -1.76 -0.00 0.03 -0.04 6.97 5.19 2jvmA1 HIS 49 HE1 -0.27 -0.01 -0.01 -0.04 7.75 7.42 2jvmA1 GLU 50 H -0.08 0.02 -0.17 -0.55 8.60 7.83 2jvmA1 GLU 50 HA -0.03 0.22 0.66 -0.75 4.29 4.38 2jvmA1 GLU 50 HB2 -0.03 0.06 0.13 -0.04 2.09 2.20 2jvmA1 GLU 50 HB3 -0.05 0.01 0.05 -0.04 1.99 1.96 2jvmA1 GLU 50 HG2 -0.06 0.02 -0.11 -0.04 2.34 2.14 2jvmA1 GLU 50 HG3 -0.05 0.05 -0.01 -0.04 2.34 2.29 2jvmA1 THR 51 H -0.15 0.14 -0.62 -0.55 8.28 7.10 2jvmA1 THR 51 HA -0.21 0.23 0.94 -0.75 4.39 4.60 2jvmA1 THR 51 HB -0.26 0.08 0.11 -0.04 4.32 4.21 2jvmA1 THR 51 HG23 -0.43 -0.00 0.05 -0.04 1.22 0.79 2jvmA1 GLY 52 H -0.22 0.54 0.08 -0.55 8.43 8.29 2jvmA1 GLY 52 HA2 -0.34 -0.03 0.33 -0.51 4.01 3.46 2jvmA1 GLY 52 HA3 -1.75 0.22 0.65 -0.51 4.01 2.62 2jvmA1 PHE 53 H -0.65 0.26 -0.33 -0.55 8.34 7.07 2jvmA1 PHE 53 HA 0.00 0.10 0.87 -0.75 4.62 4.84 2jvmA1 PHE 53 HB2 -0.02 0.10 -0.00 -0.04 3.15 3.19 2jvmA1 PHE 53 HB3 -0.02 -0.03 -0.13 -0.04 3.06 2.84 2jvmA1 PHE 53 HD2 -0.04 -0.03 -0.28 -0.04 7.28 6.89 2jvmA1 PHE 53 HE2 0.13 0.00 -0.08 -0.04 7.38 7.40 2jvmA1 PHE 53 HZ 0.13 -0.01 -0.06 -0.04 7.32 7.34 2jvmA1 VAL 54 H 0.24 0.75 0.36 -0.55 8.24 9.03 2jvmA1 VAL 54 HA 0.06 0.12 0.79 -0.75 4.13 4.34 2jvmA1 VAL 54 HB 0.05 -0.00 -0.09 -0.04 2.12 2.03 2jvmA1 VAL 54 HG13 0.13 -0.01 -0.18 -0.04 0.97 0.87 2jvmA1 VAL 54 HG23 0.04 0.06 0.05 -0.04 0.95 1.06 2jvmA1 GLU 55 H 0.08 0.16 0.14 -0.55 8.60 8.43 2jvmA1 GLU 55 HA 0.09 0.13 0.94 -0.75 4.29 4.71 2jvmA1 GLU 55 HB2 0.04 -0.01 -0.03 -0.04 2.09 2.05 2jvmA1 GLU 55 HB3 0.03 0.12 -0.02 -0.04 1.99 2.08 2jvmA1 GLU 55 HG2 0.02 0.05 -0.07 -0.04 2.34 2.30 2jvmA1 GLU 55 HG3 0.08 -0.02 -0.18 -0.04 2.34 2.18 2jvmA1 CYS 56 H 0.10 0.41 0.16 -0.55 8.50 8.62 2jvmA1 CYS 56 HA 0.09 0.01 0.61 -0.75 4.58 4.53 2jvmA1 CYS 56 HB2 0.30 0.05 0.13 -0.04 2.97 3.41 2jvmA1 CYS 56 HB3 0.15 0.41 0.23 -0.04 2.97 3.72 2jvmA1 GLY 57 H -0.07 0.11 0.16 -0.55 8.43 8.08 2jvmA1 GLY 57 HA2 -0.12 0.15 0.38 -0.51 4.01 3.91 2jvmA1 GLY 57 HA3 -0.28 0.00 0.30 -0.51 4.01 3.52 2jvmA1 TYR 58 H -0.05 -0.10 -0.33 -0.55 8.29 7.25 2jvmA1 TYR 58 HA -0.04 0.23 0.86 -0.75 4.56 4.86 2jvmA1 TYR 58 HB2 -0.38 -0.11 0.06 -0.04 3.06 2.60 2jvmA1 TYR 58 HB3 -0.03 0.04 -0.07 -0.04 2.98 2.87 2jvmA1 TYR 58 HD2 -0.29 -0.01 -0.02 -0.04 7.15 6.79 2jvmA1 TYR 58 HE2 -0.08 0.01 -0.04 -0.04 6.85 6.70 2jvmA1 CYS 59 H 0.18 -0.04 0.01 -0.55 8.50 8.10 2jvmA1 CYS 59 HA 0.12 0.17 0.66 -0.75 4.58 4.78 2jvmA1 CYS 59 HB2 0.25 0.04 0.11 -0.04 2.97 3.33 2jvmA1 CYS 59 HB3 0.12 -0.11 0.10 -0.04 2.97 3.04 2jvmA1 ASP 60 H 0.05 0.11 0.15 -0.55 8.40 8.16 2jvmA1 ASP 60 HA 0.02 0.22 0.37 -0.75 4.63 4.47 2jvmA1 ASP 60 HB2 0.02 -0.07 0.13 -0.04 2.71 2.74 2jvmA1 ASP 60 HB3 0.00 0.03 0.18 -0.04 2.70 2.87 2jvmA1 ARG 61 H 0.02 -0.05 -0.54 -0.55 8.46 7.34 2jvmA1 ARG 61 HA -0.12 0.30 0.75 -0.75 4.34 4.51 2jvmA1 ARG 61 HB2 -0.07 -0.04 0.04 -0.04 1.90 1.78 2jvmA1 ARG 61 HB3 -0.31 0.07 -0.10 -0.04 1.80 1.42 2jvmA1 ARG 61 HG2 -0.06 0.04 -0.04 -0.04 1.67 1.57 2jvmA1 ARG 61 HG3 -0.00 -0.15 0.05 -0.04 1.67 1.52 2jvmA1 ARG 61 HD2 -0.02 -0.11 -0.10 -0.04 3.22 2.95 2jvmA1 ARG 61 HD3 -0.00 0.05 -0.08 -0.04 3.22 3.15 2jvmA1 ARG 62 H -0.22 0.64 0.42 -0.55 8.46 8.75 2jvmA1 ARG 62 HA -0.06 0.10 0.97 -0.75 4.34 4.59 2jvmA1 ARG 62 HB2 -0.10 0.03 -0.01 -0.04 1.90 1.78 2jvmA1 ARG 62 HB3 -0.17 0.02 0.08 -0.04 1.80 1.68 2jvmA1 ARG 62 HG2 0.08 0.13 -0.13 -0.04 1.67 1.71 2jvmA1 ARG 62 HG3 -0.05 -0.02 -0.17 -0.04 1.67 1.39 2jvmA1 ARG 62 HD2 -0.12 -0.07 -0.55 -0.04 3.22 2.44 2jvmA1 ARG 62 HD3 -0.34 -0.03 -0.24 -0.04 3.22 2.57 2jvmA1 TYR 63 H 0.15 0.75 0.38 -0.55 8.29 9.01 2jvmA1 TYR 63 HA -0.02 0.22 1.12 -0.75 4.56 5.13 2jvmA1 TYR 63 HB2 0.03 -0.01 0.08 -0.04 3.06 3.12 2jvmA1 TYR 63 HB3 -0.01 0.00 -0.01 -0.04 2.98 2.93 2jvmA1 TYR 63 HD2 -0.00 0.05 -0.09 -0.04 7.15 7.07 2jvmA1 TYR 63 HE2 0.01 -0.00 -0.11 -0.04 6.85 6.70 2jvmA1 ILE 64 H 0.06 0.62 0.33 -0.55 8.25 8.71 2jvmA1 ILE 64 HA 0.14 0.17 1.03 -0.75 4.18 4.77 2jvmA1 ILE 64 HB 0.02 -0.00 -0.24 -0.04 1.89 1.62 2jvmA1 ILE 64 HG12 0.17 0.10 -0.12 -0.04 1.49 1.60 2jvmA1 ILE 64 HG13 0.28 0.15 -0.09 -0.04 1.21 1.51 2jvmA1 ILE 64 HG23 -0.05 0.01 -0.17 -0.04 0.93 0.67 2jvmA1 ILE 64 HD13 0.16 0.00 -0.26 -0.04 0.88 0.74 2jvmA1 HIS 65 H 0.05 0.45 0.25 -0.55 8.41 8.61 2jvmA1 HIS 65 HA -0.29 0.28 0.69 -0.75 4.63 4.55 2jvmA1 HIS 65 HB2 -1.10 0.06 0.05 -0.04 3.26 2.24 2jvmA1 HIS 65 HB3 -0.42 -0.03 0.13 -0.04 3.20 2.83 2jvmA1 HIS 65 HD2 -1.12 -0.05 -0.45 -0.04 6.97 5.30 2jvmA1 HIS 65 HE1 -0.06 0.05 0.03 -0.04 7.75 7.73 2jvmA1 GLU 66 H -0.80 0.60 0.32 -0.55 8.60 8.18 2jvmA1 GLU 66 HA -0.13 0.08 0.30 -0.75 4.29 3.78 2jvmA1 GLU 66 HB2 -0.13 0.03 0.03 -0.04 2.09 1.98 2jvmA1 GLU 66 HB3 -0.25 0.05 0.03 -0.04 1.99 1.78 2jvmA1 GLU 66 HG2 -0.86 0.02 0.18 -0.04 2.34 1.65 2jvmA1 GLU 66 HG3 -0.21 0.01 -0.05 -0.04 2.34 2.05 2jvmA1 SER 67 H 0.15 0.09 -0.30 -0.55 8.46 7.85 2jvmA1 SER 67 HA 0.11 0.11 0.34 -0.75 4.49 4.30 2jvmA1 SER 67 HB2 0.30 -0.01 0.06 -0.04 3.95 4.27 2jvmA1 SER 67 HB3 0.41 0.00 0.02 -0.04 3.93 4.32 2jvmA1 PHE 68 H 0.30 0.24 -0.26 -0.55 8.34 8.07 2jvmA1 PHE 68 HA 0.15 0.13 0.52 -0.75 4.62 4.67 2jvmA1 PHE 68 HB2 0.20 -0.09 0.10 -0.04 3.15 3.32 2jvmA1 PHE 68 HB3 0.13 0.09 0.00 -0.04 3.06 3.24 2jvmA1 PHE 68 HD2 0.20 -0.02 -0.08 -0.04 7.28 7.34 2jvmA1 PHE 68 HE2 0.32 -0.01 -0.06 -0.04 7.38 7.59 2jvmA1 PHE 68 HZ 0.20 0.00 -0.04 -0.04 7.32 7.44 2jvmA1 ALA 69 H 0.09 0.14 -0.43 -0.55 8.40 7.66 2jvmA1 ALA 69 HA -0.14 0.16 0.57 -0.75 4.34 4.17 2jvmA1 ALA 69 HB3 -0.04 -0.00 -0.04 -0.04 1.41 1.28 2jvmA1 ALA 70 H 0.01 0.46 -0.05 -0.55 8.40 8.28 2jvmA1 ALA 70 HA 0.00 0.11 0.42 -0.75 4.34 4.12 2jvmA1 ALA 70 HB3 0.00 -0.02 0.10 -0.04 1.41 1.45 2jvmA1 ALA 71 H 0.03 0.12 -1.03 -0.55 8.40 6.97 2jvmA1 ALA 71 HA -0.00 0.03 0.62 -0.75 4.34 4.24 2jvmA1 ALA 71 HB3 -0.05 0.05 -0.03 -0.04 1.41 1.34 2jvmA1 LYS 72 H -0.01 0.14 0.08 -0.55 8.42 8.07 2jvmA1 LYS 72 HA -0.01 0.15 0.45 -0.75 4.32 4.17 2jvmA1 LYS 72 HB2 -0.01 0.03 0.14 -0.04 1.87 1.99 2jvmA1 LYS 72 HB3 -0.02 -0.03 0.25 -0.04 1.79 1.94 2jvmA1 LYS 72 HG2 -0.00 0.04 0.00 -0.04 1.46 1.46 2jvmA1 LYS 72 HG3 -0.01 -0.03 0.03 -0.04 1.46 1.42 2jvmA1 LYS 72 HD2 -0.02 -0.04 0.02 -0.04 1.69 1.61 2jvmA1 LYS 72 HD3 -0.02 0.05 -0.22 -0.04 1.68 1.45 2jvmA1 LYS 72 HE2 -0.00 0.03 -0.06 -0.04 2.99 2.92 2jvmA1 LYS 72 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.91 2jvmA1 LEU 73 H -0.10 0.80 0.09 -0.55 8.37 8.61 2jvmA1 LEU 73 HA -0.13 0.12 0.68 -0.75 4.35 4.26 2jvmA1 LEU 73 HB2 -0.46 0.07 -0.16 -0.04 1.64 1.05 2jvmA1 LEU 73 HB3 -0.30 -0.02 -0.04 -0.04 1.64 1.25 2jvmA1 LEU 73 HG -0.12 -0.09 -0.57 -0.04 1.64 0.82 2jvmA1 LEU 73 HD13 -0.15 0.00 -0.10 -0.04 0.93 0.64 2jvmA1 LEU 73 HD23 -0.08 0.04 0.03 -0.04 0.89 0.83 2jvmA1 GLU 74 H -0.19 0.14 0.08 -0.55 8.60 8.07 2jvmA1 GLU 74 HA -0.10 0.13 0.65 -0.75 4.29 4.22 2jvmA1 GLU 74 HB2 -0.15 -0.00 0.21 -0.04 2.09 2.11 2jvmA1 GLU 74 HB3 -0.10 -0.01 0.04 -0.04 1.99 1.87 2jvmA1 GLU 74 HG2 -0.00 0.05 -0.02 -0.04 2.34 2.32 2jvmA1 GLU 74 HG3 -0.03 -0.01 0.00 -0.04 2.34 2.26 2jvmA1 HIS 75 H -0.07 0.34 0.12 -0.55 8.41 8.26 2jvmA1 HIS 75 HA -0.14 0.14 0.68 -0.75 4.63 4.56 2jvmA1 HIS 75 HB2 -0.10 0.01 0.19 -0.04 3.26 3.32 2jvmA1 HIS 75 HB3 -0.12 -0.00 0.08 -0.04 3.20 3.11 2jvmA1 HIS 75 HD2 0.06 -0.04 -0.05 -0.04 6.97 6.90 2jvmA1 HIS 75 HE1 -0.13 0.16 0.09 -0.04 7.75 7.83 2jvmA1 HIS 76 H -0.48 0.45 -0.26 -0.55 8.41 7.57 2jvmA1 HIS 76 HA 0.03 0.08 0.44 -0.75 4.63 4.42 2jvmA1 HIS 76 HB2 0.05 -0.01 0.13 -0.04 3.26 3.39 2jvmA1 HIS 76 HB3 0.06 -0.01 0.04 -0.04 3.20 3.25 2jvmA1 HIS 76 HD2 0.05 -0.01 0.07 -0.04 6.97 7.03 2jvmA1 HIS 76 HE1 0.01 -0.03 0.06 -0.04 7.75 7.74 2jvmA1 HIS 77 H -0.21 0.63 0.03 -0.55 8.41 8.32 2jvmA1 HIS 77 HA 0.04 0.06 0.31 -0.75 4.63 4.29 2jvmA1 HIS 77 HB2 0.08 0.06 -0.18 -0.04 3.26 3.18 2jvmA1 HIS 77 HB3 -0.09 0.02 0.04 -0.04 3.20 3.12 2jvmA1 HIS 77 HD2 0.03 -0.02 -0.47 -0.04 6.97 6.47 2jvmA1 HIS 77 HE1 0.09 -0.02 -0.06 -0.04 7.75 7.71 2jvmA1 HIS 78 H 0.18 0.09 0.03 -0.55 8.41 8.17 2jvmA1 HIS 78 HA 0.08 0.20 0.90 -0.75 4.63 5.05 2jvmA1 HIS 78 HB2 0.10 0.11 0.18 -0.04 3.26 3.61 2jvmA1 HIS 78 HB3 0.07 -0.10 -0.04 -0.04 3.20 3.09 2jvmA1 HIS 78 HD2 0.09 -0.09 0.02 -0.04 6.97 6.95 2jvmA1 HIS 78 HE1 0.02 -0.00 -0.08 -0.04 7.75 7.64 2jvmA1 HIS 79 H 0.28 0.15 0.16 -0.55 8.41 8.45 2jvmA1 HIS 79 HA 0.14 0.16 0.64 -0.75 4.63 4.81 2jvmA1 HIS 79 HB2 0.09 0.08 -0.19 -0.04 3.26 3.19 2jvmA1 HIS 79 HB3 0.07 -0.01 -0.03 -0.04 3.20 3.18 2jvmA1 HIS 79 HD2 0.05 0.04 0.04 -0.04 6.97 7.05 2jvmA1 HIS 79 HE1 0.03 0.03 -0.03 -0.04 7.75 7.74 2jvmA1 HIS 80 H -0.38 0.22 0.01 -0.55 8.41 7.72 2jvmA1 HIS 80 HA -0.01 0.27 0.77 -0.75 4.63 4.91 2jvmA1 HIS 80 HB2 -0.07 0.02 -0.09 -0.04 3.26 3.09 2jvmA1 HIS 80 HB3 -0.11 0.01 0.05 -0.04 3.20 3.11 2jvmA1 HIS 80 HD2 -0.11 0.03 -0.01 -0.04 6.97 6.83 2jvmA1 HIS 80 HE1 -0.02 -0.01 0.01 -0.04 7.75 7.69