============================================================================= 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 -0.188 12.123 1.836 -99.200 -91.000 TRP6 27 1.020 -0.221 13.033 -0.340 -99.200 -91.000 HIS 40 0.900 2.481 -7.241 -3.525 -99.200 -91.000 TRP 44 1.040 5.986 -0.797 4.697 -99.200 -91.000 TRP6 44 1.020 4.172 0.271 5.763 -99.200 -91.000 HIS 49 0.900 3.155 14.908 -0.667 -99.200 -91.000 PHE 53 1.000 -1.240 8.627 -11.152 -99.200 -91.000 TYR 58 0.840 7.103 -6.467 -6.131 -99.200 -91.000 TYR 63 0.840 -2.495 0.772 -3.455 -99.200 -91.000 HIS 65 0.900 -4.428 12.958 -1.513 -99.200 -91.000 PHE 68 1.000 -7.138 12.294 -10.270 -99.200 -91.000 HIS 75 0.900 -10.733 28.219 -7.475 -99.200 -91.000 HIS 76 0.900 -18.407 24.131 -8.940 -99.200 -91.000 HIS 77 0.900 -12.245 25.769 -17.039 -99.200 -91.000 HIS 78 0.900 -21.612 25.336 -15.965 -99.200 -91.000 HIS 79 0.900 -17.899 33.064 -15.184 -99.200 -91.000 HIS 80 0.900 -15.511 30.694 -21.066 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jvmA19 MET 1 HA -0.00 -0.03 0.14 -0.75 4.52 3.88 2jvmA19 MET 1 HB2 -0.00 -0.00 0.03 -0.04 2.15 2.14 2jvmA19 MET 1 HB3 -0.00 -0.04 0.01 -0.04 2.03 1.95 2jvmA19 MET 1 HG2 -0.00 -0.01 -0.23 -0.04 2.63 2.35 2jvmA19 MET 1 HG3 -0.00 -0.00 0.01 -0.04 2.56 2.52 2jvmA19 MET 1 HE3 -0.00 -0.00 -0.02 -0.04 2.10 2.03 2jvmA19 ARG 2 H -0.00 0.16 0.05 -0.55 8.46 8.12 2jvmA19 ARG 2 HA -0.00 -0.02 0.54 -0.75 4.34 4.11 2jvmA19 ARG 2 HB2 -0.00 -0.01 0.18 -0.04 1.90 2.02 2jvmA19 ARG 2 HB3 -0.00 0.04 0.03 -0.04 1.80 1.83 2jvmA19 ARG 2 HG2 -0.00 0.01 0.05 -0.04 1.67 1.68 2jvmA19 ARG 2 HG3 -0.00 -0.02 0.07 -0.04 1.67 1.68 2jvmA19 ARG 2 HD2 -0.00 0.01 0.02 -0.04 3.22 3.21 2jvmA19 ARG 2 HD3 -0.00 -0.02 0.02 -0.04 3.22 3.18 2jvmA19 ARG 3 H -0.00 0.10 0.26 -0.55 8.46 8.27 2jvmA19 ARG 3 HA -0.00 0.14 0.69 -0.75 4.34 4.42 2jvmA19 ARG 3 HB2 -0.00 -0.03 0.06 -0.04 1.90 1.88 2jvmA19 ARG 3 HB3 -0.00 0.09 0.01 -0.04 1.80 1.85 2jvmA19 ARG 3 HG2 -0.00 0.01 0.09 -0.04 1.67 1.72 2jvmA19 ARG 3 HG3 -0.00 -0.03 -0.34 -0.04 1.67 1.26 2jvmA19 ARG 3 HD2 -0.00 0.01 -0.06 -0.04 3.22 3.13 2jvmA19 ARG 3 HD3 -0.00 0.03 -0.00 -0.04 3.22 3.20 2jvmA19 GLN 4 H -0.00 0.12 0.11 -0.55 8.47 8.15 2jvmA19 GLN 4 HA -0.00 0.19 0.77 -0.75 4.36 4.56 2jvmA19 GLN 4 HB2 -0.00 -0.05 0.10 -0.04 2.15 2.16 2jvmA19 GLN 4 HB3 -0.00 0.06 0.02 -0.04 2.02 2.06 2jvmA19 GLN 4 HG2 -0.00 -0.00 0.01 -0.04 2.40 2.36 2jvmA19 GLN 4 HG3 -0.00 0.05 -0.09 -0.04 2.39 2.31 2jvmA19 GLN 4 HE21 -0.00 0.00 0.00 -0.04 6.97 6.93 2jvmA19 GLN 4 HE22 -0.00 -0.00 0.02 -0.04 7.69 7.66 2jvmA19 PRO 5 HA -0.00 0.03 0.50 -0.51 4.44 4.46 2jvmA19 PRO 5 HB2 -0.00 0.06 -0.09 -0.04 2.28 2.21 2jvmA19 PRO 5 HB3 -0.00 0.02 0.07 -0.04 2.02 2.06 2jvmA19 PRO 5 HG2 -0.00 -0.01 0.06 -0.04 2.03 2.04 2jvmA19 PRO 5 HG3 -0.00 0.04 0.07 -0.04 2.03 2.09 2jvmA19 PRO 5 HD2 -0.00 0.04 0.26 -0.04 3.68 3.94 2jvmA19 PRO 5 HD3 -0.00 0.31 0.21 -0.04 3.65 4.13 2jvmA19 LYS 6 H -0.00 0.10 0.14 -0.55 8.42 8.10 2jvmA19 LYS 6 HA -0.00 0.03 0.44 -0.75 4.32 4.04 2jvmA19 LYS 6 HB2 -0.00 0.01 0.13 -0.04 1.87 1.97 2jvmA19 LYS 6 HB3 -0.00 -0.03 0.13 -0.04 1.79 1.85 2jvmA19 LYS 6 HG2 -0.00 0.13 -0.21 -0.04 1.46 1.33 2jvmA19 LYS 6 HG3 -0.00 -0.02 0.04 -0.04 1.46 1.43 2jvmA19 LYS 6 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.65 2jvmA19 LYS 6 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.59 2jvmA19 LYS 6 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.95 2jvmA19 LYS 6 HE3 -0.00 -0.01 0.00 -0.04 2.99 2.94 2jvmA19 THR 7 H -0.00 0.10 0.21 -0.55 8.28 8.03 2jvmA19 THR 7 HA -0.00 0.07 0.43 -0.75 4.39 4.14 2jvmA19 THR 7 HB -0.00 -0.01 -0.07 -0.04 4.32 4.20 2jvmA19 THR 7 HG23 -0.00 0.04 0.02 -0.04 1.22 1.24 2jvmA19 ARG 8 H -0.00 0.17 0.13 -0.55 8.46 8.21 2jvmA19 ARG 8 HA -0.00 0.16 0.86 -0.75 4.34 4.60 2jvmA19 ARG 8 HB2 -0.00 -0.01 0.20 -0.04 1.90 2.05 2jvmA19 ARG 8 HB3 -0.00 -0.00 0.02 -0.04 1.80 1.77 2jvmA19 ARG 8 HG2 -0.00 0.04 -0.12 -0.04 1.67 1.55 2jvmA19 ARG 8 HG3 -0.00 0.07 -0.03 -0.04 1.67 1.67 2jvmA19 ARG 8 HD2 -0.00 -0.02 0.03 -0.04 3.22 3.18 2jvmA19 ARG 8 HD3 -0.00 -0.01 -0.01 -0.04 3.22 3.16 2jvmA19 GLN 9 H -0.00 0.24 0.02 -0.55 8.47 8.18 2jvmA19 GLN 9 HA -0.00 0.16 0.71 -0.75 4.36 4.48 2jvmA19 GLN 9 HB2 -0.00 0.01 0.19 -0.04 2.15 2.31 2jvmA19 GLN 9 HB3 -0.00 0.00 0.10 -0.04 2.02 2.08 2jvmA19 GLN 9 HG2 -0.00 0.02 -0.09 -0.04 2.40 2.29 2jvmA19 GLN 9 HG3 -0.00 0.01 -0.12 -0.04 2.39 2.24 2jvmA19 GLN 9 HE21 -0.00 0.01 -0.04 -0.04 6.97 6.89 2jvmA19 GLN 9 HE22 -0.00 -0.00 -0.01 -0.04 7.69 7.63 2jvmA19 GLU 10 H -0.00 0.50 -0.12 -0.55 8.60 8.44 2jvmA19 GLU 10 HA -0.00 0.11 0.89 -0.75 4.29 4.54 2jvmA19 GLU 10 HB2 -0.00 -0.01 -0.02 -0.04 2.09 2.03 2jvmA19 GLU 10 HB3 -0.00 0.05 -0.15 -0.04 1.99 1.84 2jvmA19 GLU 10 HG2 -0.00 -0.06 -0.20 -0.04 2.34 2.04 2jvmA19 GLU 10 HG3 -0.00 0.03 0.07 -0.04 2.34 2.40 2jvmA19 SER 11 H -0.00 0.18 0.08 -0.55 8.46 8.17 2jvmA19 SER 11 HA -0.00 0.23 0.67 -0.75 4.49 4.63 2jvmA19 SER 11 HB2 -0.00 0.01 -0.14 -0.04 3.95 3.78 2jvmA19 SER 11 HB3 -0.00 0.00 0.04 -0.04 3.93 3.93 2jvmA19 ALA 12 H -0.00 0.06 -0.01 -0.55 8.40 7.90 2jvmA19 ALA 12 HA -0.00 0.11 0.66 -0.75 4.34 4.35 2jvmA19 ALA 12 HB3 -0.00 0.02 0.06 -0.04 1.41 1.45 2jvmA19 ARG 13 H -0.00 0.20 0.18 -0.55 8.46 8.29 2jvmA19 ARG 13 HA -0.00 0.08 0.58 -0.75 4.34 4.25 2jvmA19 ARG 13 HB2 -0.00 0.06 0.02 -0.04 1.90 1.94 2jvmA19 ARG 13 HB3 -0.00 0.02 0.06 -0.04 1.80 1.84 2jvmA19 ARG 13 HG2 -0.00 -0.00 -0.07 -0.04 1.67 1.56 2jvmA19 ARG 13 HG3 -0.00 -0.01 0.03 -0.04 1.67 1.64 2jvmA19 ARG 13 HD2 -0.00 0.01 -0.03 -0.04 3.22 3.16 2jvmA19 ARG 13 HD3 -0.00 -0.01 -0.01 -0.04 3.22 3.15 2jvmA19 MET 14 H -0.00 0.11 0.11 -0.55 8.47 8.14 2jvmA19 MET 14 HA -0.00 -0.00 0.32 -0.75 4.52 4.08 2jvmA19 MET 14 HB2 -0.00 0.19 -0.01 -0.04 2.15 2.29 2jvmA19 MET 14 HB3 -0.00 -0.02 0.13 -0.04 2.03 2.10 2jvmA19 MET 14 HG2 -0.00 -0.06 -0.14 -0.04 2.63 2.39 2jvmA19 MET 14 HG3 -0.00 0.02 -0.04 -0.04 2.56 2.50 2jvmA19 MET 14 HE3 -0.00 0.00 -0.01 -0.04 2.10 2.05 2jvmA19 SER 15 H -0.00 0.11 -0.07 -0.55 8.46 7.96 2jvmA19 SER 15 HA -0.00 0.20 0.92 -0.75 4.49 4.86 2jvmA19 SER 15 HB2 -0.00 0.03 -0.25 -0.04 3.95 3.69 2jvmA19 SER 15 HB3 -0.00 -0.02 0.10 -0.04 3.93 3.96 2jvmA19 ILE 16 H -0.00 0.18 0.04 -0.55 8.25 7.92 2jvmA19 ILE 16 HA -0.01 0.20 0.73 -0.75 4.18 4.35 2jvmA19 ILE 16 HB -0.00 0.00 -0.05 -0.04 1.89 1.80 2jvmA19 ILE 16 HG12 -0.00 0.01 -0.08 -0.04 1.49 1.38 2jvmA19 ILE 16 HG13 -0.00 -0.02 -0.26 -0.04 1.21 0.89 2jvmA19 ILE 16 HG23 -0.01 -0.00 -0.06 -0.04 0.93 0.82 2jvmA19 ILE 16 HD13 -0.00 0.01 -0.12 -0.04 0.88 0.73 2jvmA19 GLU 17 H -0.01 0.19 -0.05 -0.55 8.60 8.19 2jvmA19 GLU 17 HA -0.01 0.06 0.63 -0.75 4.29 4.23 2jvmA19 GLU 17 HB2 -0.01 0.08 -0.38 -0.04 2.09 1.74 2jvmA19 GLU 17 HB3 -0.01 0.01 0.10 -0.04 1.99 2.05 2jvmA19 GLU 17 HG2 -0.01 0.01 -0.06 -0.04 2.34 2.24 2jvmA19 GLU 17 HG3 -0.01 -0.00 0.03 -0.04 2.34 2.33 2jvmA19 ALA 18 H -0.01 0.06 -0.01 -0.55 8.40 7.90 2jvmA19 ALA 18 HA -0.01 0.02 0.38 -0.75 4.34 3.98 2jvmA19 ALA 18 HB3 -0.02 0.06 0.01 -0.04 1.41 1.42 2jvmA19 PRO 19 HA -0.02 0.04 0.51 -0.51 4.44 4.46 2jvmA19 PRO 19 HB2 -0.02 0.24 -0.13 -0.04 2.28 2.33 2jvmA19 PRO 19 HB3 -0.01 -0.08 0.05 -0.04 2.02 1.93 2jvmA19 PRO 19 HG2 0.00 0.19 0.10 -0.04 2.03 2.29 2jvmA19 PRO 19 HG3 -0.00 -0.03 0.05 -0.04 2.03 2.00 2jvmA19 PRO 19 HD2 -0.01 0.16 0.15 -0.04 3.68 3.94 2jvmA19 PRO 19 HD3 -0.00 0.02 0.18 -0.04 3.65 3.81 2jvmA19 GLU 20 H -0.04 0.04 0.09 -0.55 8.60 8.15 2jvmA19 GLU 20 HA -0.05 0.07 0.30 -0.75 4.29 3.86 2jvmA19 GLU 20 HB2 -0.07 -0.07 0.16 -0.04 2.09 2.08 2jvmA19 GLU 20 HB3 -0.07 0.05 -0.02 -0.04 1.99 1.91 2jvmA19 GLU 20 HG2 -0.04 0.07 0.05 -0.04 2.34 2.38 2jvmA19 GLU 20 HG3 -0.03 -0.05 0.10 -0.04 2.34 2.32 2jvmA19 THR 21 H -0.06 0.19 0.23 -0.55 8.28 8.10 2jvmA19 THR 21 HA -0.13 0.14 1.03 -0.75 4.39 4.68 2jvmA19 THR 21 HB -0.05 0.06 0.02 -0.04 4.32 4.30 2jvmA19 THR 21 HG23 -0.03 0.01 0.08 -0.04 1.22 1.23 2jvmA19 VAL 22 H -0.22 0.84 0.32 -0.55 8.24 8.63 2jvmA19 VAL 22 HA -0.07 0.13 0.86 -0.75 4.13 4.30 2jvmA19 VAL 22 HB -0.25 -0.02 0.15 -0.04 2.12 1.96 2jvmA19 VAL 22 HG13 0.02 0.00 -0.15 -0.04 0.97 0.79 2jvmA19 VAL 22 HG23 -0.20 0.02 -0.12 -0.04 0.95 0.61 2jvmA19 VAL 23 H -0.03 0.19 0.16 -0.55 8.24 8.02 2jvmA19 VAL 23 HA -0.00 0.32 0.86 -0.75 4.13 4.55 2jvmA19 VAL 23 HB -0.03 -0.03 0.14 -0.04 2.12 2.16 2jvmA19 VAL 23 HG13 -0.05 0.01 -0.22 -0.04 0.97 0.68 2jvmA19 VAL 23 HG23 -0.00 0.02 -0.06 -0.04 0.95 0.87 2jvmA19 VAL 24 H -0.04 0.75 0.32 -0.55 8.24 8.72 2jvmA19 VAL 24 HA -0.04 0.18 0.97 -0.75 4.13 4.49 2jvmA19 VAL 24 HB -0.02 -0.19 0.04 -0.04 2.12 1.92 2jvmA19 VAL 24 HG13 0.11 0.01 -0.25 -0.04 0.97 0.80 2jvmA19 VAL 24 HG23 0.02 0.04 -0.10 -0.04 0.95 0.87 2jvmA19 SER 25 H -0.08 0.21 0.18 -0.55 8.46 8.22 2jvmA19 SER 25 HA -0.32 0.06 0.79 -0.75 4.49 4.27 2jvmA19 SER 25 HB2 -0.07 0.03 0.11 -0.04 3.95 3.98 2jvmA19 SER 25 HB3 -0.11 0.03 0.09 -0.04 3.93 3.90 2jvmA19 THR 26 H -0.08 0.01 -0.14 -0.55 8.28 7.51 2jvmA19 THR 26 HA 0.03 0.14 0.72 -0.75 4.39 4.53 2jvmA19 THR 26 HB 0.04 0.04 -0.11 -0.04 4.32 4.24 2jvmA19 THR 26 HG23 0.13 -0.03 0.04 -0.04 1.22 1.32 2jvmA19 TRP 27 H 0.29 0.15 0.15 -0.55 7.97 8.01 2jvmA19 TRP 27 HA 0.06 0.13 0.55 -0.75 4.62 4.61 2jvmA19 TRP 27 HB2 0.07 -0.02 0.13 -0.04 3.23 3.37 2jvmA19 TRP 27 HB3 0.05 0.06 0.04 -0.04 3.23 3.34 2jvmA19 TRP 27 HD1 0.08 -0.01 0.08 -0.04 7.22 7.34 2jvmA19 TRP 27 HE1 0.10 0.02 0.01 -0.04 10.20 10.29 2jvmA19 TRP 27 HE3 -0.24 0.18 0.00 -0.04 7.59 7.49 2jvmA19 TRP 27 HZ2 -0.29 0.01 -0.01 -0.04 7.44 7.11 2jvmA19 TRP 27 HZ3 -0.54 -0.01 -0.25 -0.04 7.13 6.29 2jvmA19 TRP 27 HH2 -0.63 0.02 -0.03 -0.04 7.19 6.50 2jvmA19 LYS 28 H 0.27 0.03 0.03 -0.55 8.42 8.19 2jvmA19 LYS 28 HA 0.20 0.30 1.04 -0.75 4.32 5.11 2jvmA19 LYS 28 HB2 0.19 -0.06 0.15 -0.04 1.87 2.12 2jvmA19 LYS 28 HB3 0.27 0.06 -0.02 -0.04 1.79 2.06 2jvmA19 LYS 28 HG2 0.12 0.07 -0.05 -0.04 1.46 1.56 2jvmA19 LYS 28 HG3 0.16 -0.10 -0.05 -0.04 1.46 1.44 2jvmA19 LYS 28 HD2 0.01 -0.02 -0.00 -0.04 1.69 1.64 2jvmA19 LYS 28 HD3 -0.07 0.03 -0.04 -0.04 1.68 1.55 2jvmA19 LYS 28 HE2 -0.06 0.01 -0.03 -0.04 2.99 2.87 2jvmA19 LYS 28 HE3 -0.01 0.02 -0.06 -0.04 2.99 2.90 2jvmA19 VAL 29 H 0.09 0.65 0.16 -0.55 8.24 8.60 2jvmA19 VAL 29 HA -0.00 0.14 0.85 -0.75 4.13 4.36 2jvmA19 VAL 29 HB -0.42 0.03 -0.18 -0.04 2.12 1.50 2jvmA19 VAL 29 HG13 -0.04 0.01 -0.33 -0.04 0.97 0.56 2jvmA19 VAL 29 HG23 -0.38 -0.01 -0.14 -0.04 0.95 0.38 2jvmA19 ALA 30 H -0.20 0.17 0.10 -0.55 8.40 7.92 2jvmA19 ALA 30 HA -0.68 0.31 0.98 -0.75 4.34 4.21 2jvmA19 ALA 30 HB3 -0.92 -0.00 0.07 -0.04 1.41 0.52 2jvmA19 CYS 31 H -0.25 0.51 0.27 -0.55 8.50 8.48 2jvmA19 CYS 31 HA -0.03 0.09 0.60 -0.75 4.58 4.48 2jvmA19 CYS 31 HB2 -0.08 0.04 -0.00 -0.04 2.97 2.88 2jvmA19 CYS 31 HB3 0.12 -0.00 0.06 -0.04 2.97 3.11 2jvmA19 ASP 32 H -0.05 0.13 0.13 -0.55 8.40 8.06 2jvmA19 ASP 32 HA -0.19 0.26 0.70 -0.75 4.63 4.64 2jvmA19 ASP 32 HB2 -0.12 0.01 -0.15 -0.04 2.71 2.40 2jvmA19 ASP 32 HB3 -0.11 0.08 -0.01 -0.04 2.70 2.62 2jvmA19 GLY 33 H -0.35 -0.04 -0.02 -0.55 8.43 7.47 2jvmA19 GLY 33 HA2 -0.39 -0.07 0.40 -0.51 4.01 3.44 2jvmA19 GLY 33 HA3 -0.53 -0.17 0.66 -0.51 4.01 3.46 2jvmA19 GLY 34 H -0.16 0.59 0.41 -0.55 8.43 8.72 2jvmA19 GLY 34 HA2 -0.06 0.12 0.86 -0.51 4.01 4.43 2jvmA19 GLY 34 HA3 -0.06 -0.06 0.27 -0.51 4.01 3.65 2jvmA19 GLU 35 H -0.04 0.07 0.15 -0.55 8.60 8.24 2jvmA19 GLU 35 HA -0.04 0.29 0.89 -0.75 4.29 4.68 2jvmA19 GLU 35 HB2 -0.03 -0.02 0.06 -0.04 2.09 2.07 2jvmA19 GLU 35 HB3 -0.02 -0.05 0.13 -0.04 1.99 2.01 2jvmA19 GLU 35 HG2 -0.03 0.10 -0.07 -0.04 2.34 2.29 2jvmA19 GLU 35 HG3 -0.03 -0.04 -0.13 -0.04 2.34 2.09 2jvmA19 GLY 36 H -0.03 0.16 0.12 -0.55 8.43 8.14 2jvmA19 GLY 36 HA2 -0.02 0.05 0.39 -0.51 4.01 3.92 2jvmA19 GLY 36 HA3 -0.02 0.01 0.58 -0.51 4.01 4.07 2jvmA19 ALA 37 H -0.02 0.15 0.26 -0.55 8.40 8.25 2jvmA19 ALA 37 HA -0.03 0.20 0.55 -0.75 4.34 4.31 2jvmA19 ALA 37 HB3 -0.02 0.00 0.02 -0.04 1.41 1.38 2jvmA19 LEU 38 H -0.03 0.44 0.03 -0.55 8.37 8.25 2jvmA19 LEU 38 HA -0.02 0.19 0.84 -0.75 4.35 4.60 2jvmA19 LEU 38 HB2 -0.03 0.02 0.15 -0.04 1.64 1.73 2jvmA19 LEU 38 HB3 -0.02 -0.02 0.08 -0.04 1.64 1.64 2jvmA19 LEU 38 HG -0.02 -0.12 0.01 -0.04 1.64 1.47 2jvmA19 LEU 38 HD13 -0.01 -0.00 0.02 -0.04 0.93 0.90 2jvmA19 LEU 38 HD23 -0.01 0.04 -0.05 -0.04 0.89 0.83 2jvmA19 GLY 39 H -0.02 0.18 0.18 -0.55 8.43 8.23 2jvmA19 GLY 39 HA2 -0.03 -0.01 0.27 -0.51 4.01 3.74 2jvmA19 GLY 39 HA3 -0.14 0.05 1.04 -0.51 4.01 4.46 2jvmA19 HIS 40 H -0.46 0.07 0.03 -0.55 8.41 7.50 2jvmA19 HIS 40 HA -0.04 0.22 0.86 -0.75 4.63 4.92 2jvmA19 HIS 40 HB2 -0.18 0.08 0.04 -0.04 3.26 3.16 2jvmA19 HIS 40 HB3 -0.02 -0.04 -0.08 -0.04 3.20 3.02 2jvmA19 HIS 40 HD2 0.06 -0.01 -0.10 -0.04 6.97 6.88 2jvmA19 HIS 40 HE1 -0.11 -0.03 -0.29 -0.04 7.75 7.28 2jvmA19 PRO 41 HA -0.03 0.07 0.37 -0.51 4.44 4.34 2jvmA19 PRO 41 HB2 -0.03 0.10 -0.02 -0.04 2.28 2.29 2jvmA19 PRO 41 HB3 -0.01 0.02 0.08 -0.04 2.02 2.07 2jvmA19 PRO 41 HG2 -0.06 0.03 -0.05 -0.04 2.03 1.91 2jvmA19 PRO 41 HG3 -0.01 0.04 0.03 -0.04 2.03 2.05 2jvmA19 PRO 41 HD2 0.03 0.04 0.17 -0.04 3.68 3.88 2jvmA19 PRO 41 HD3 0.02 0.16 0.12 -0.04 3.65 3.91 2jvmA19 ARG 42 H -0.06 0.05 0.12 -0.55 8.46 8.01 2jvmA19 ARG 42 HA -0.16 0.27 0.45 -0.75 4.34 4.15 2jvmA19 ARG 42 HB2 -0.16 0.01 0.08 -0.04 1.90 1.78 2jvmA19 ARG 42 HB3 -0.11 -0.05 0.14 -0.04 1.80 1.74 2jvmA19 ARG 42 HG2 -0.61 0.11 -0.33 -0.04 1.67 0.80 2jvmA19 ARG 42 HG3 -0.45 -0.02 -0.08 -0.04 1.67 1.08 2jvmA19 ARG 42 HD2 -0.06 -0.02 -0.08 -0.04 3.22 3.02 2jvmA19 ARG 42 HD3 -0.36 -0.03 -0.18 -0.04 3.22 2.61 2jvmA19 VAL 43 H -0.16 0.67 0.40 -0.55 8.24 8.60 2jvmA19 VAL 43 HA -0.11 0.17 0.85 -0.75 4.13 4.30 2jvmA19 VAL 43 HB -0.13 -0.10 0.01 -0.04 2.12 1.86 2jvmA19 VAL 43 HG13 -0.05 0.00 0.03 -0.04 0.97 0.92 2jvmA19 VAL 43 HG23 -0.39 0.09 -0.13 -0.04 0.95 0.47 2jvmA19 TRP 44 H 0.15 0.19 0.13 -0.55 7.97 7.89 2jvmA19 TRP 44 HA -0.03 0.20 0.97 -0.75 4.62 5.01 2jvmA19 TRP 44 HB2 -0.01 -0.02 0.14 -0.04 3.23 3.30 2jvmA19 TRP 44 HB3 -0.01 0.03 -0.05 -0.04 3.23 3.16 2jvmA19 TRP 44 HD1 -0.01 0.01 -0.07 -0.04 7.22 7.11 2jvmA19 TRP 44 HE1 -0.00 0.02 -0.09 -0.04 10.20 10.08 2jvmA19 TRP 44 HE3 -0.01 0.05 -0.24 -0.04 7.59 7.34 2jvmA19 TRP 44 HZ2 0.00 0.00 -0.06 -0.04 7.44 7.34 2jvmA19 TRP 44 HZ3 0.00 0.04 -0.18 -0.04 7.13 6.95 2jvmA19 TRP 44 HH2 0.00 -0.00 -0.05 -0.04 7.19 7.10 2jvmA19 LEU 45 H 0.08 0.77 0.37 -0.55 8.37 9.04 2jvmA19 LEU 45 HA 0.09 0.20 0.97 -0.75 4.35 4.85 2jvmA19 LEU 45 HB2 -0.13 0.03 0.03 -0.04 1.64 1.53 2jvmA19 LEU 45 HB3 0.00 0.00 0.03 -0.04 1.64 1.63 2jvmA19 LEU 45 HG -0.03 -0.05 -0.25 -0.04 1.64 1.27 2jvmA19 LEU 45 HD13 -0.00 -0.01 -0.11 -0.04 0.93 0.76 2jvmA19 LEU 45 HD23 0.06 0.04 -0.06 -0.04 0.89 0.90 2jvmA19 SER 46 H 0.07 0.24 0.14 -0.55 8.46 8.36 2jvmA19 SER 46 HA 0.14 0.32 0.99 -0.75 4.49 5.19 2jvmA19 SER 46 HB2 0.11 0.01 -0.20 -0.04 3.95 3.82 2jvmA19 SER 46 HB3 0.09 -0.03 -0.01 -0.04 3.93 3.94 2jvmA19 ILE 47 H 0.21 0.81 0.24 -0.55 8.25 8.96 2jvmA19 ILE 47 HA 0.10 0.11 0.52 -0.75 4.18 4.16 2jvmA19 ILE 47 HB 0.32 -0.06 0.12 -0.04 1.89 2.24 2jvmA19 ILE 47 HG12 0.09 -0.01 -0.13 -0.04 1.49 1.40 2jvmA19 ILE 47 HG13 0.08 0.09 -0.01 -0.04 1.21 1.32 2jvmA19 ILE 47 HG23 0.09 -0.01 -0.34 -0.04 0.93 0.63 2jvmA19 ILE 47 HD13 -0.05 -0.00 -0.21 -0.04 0.88 0.58 2jvmA19 PRO 48 HA 0.11 0.09 0.49 -0.51 4.44 4.62 2jvmA19 PRO 48 HB2 -0.02 -0.17 0.14 -0.04 2.28 2.19 2jvmA19 PRO 48 HB3 0.01 0.08 0.14 -0.04 2.02 2.21 2jvmA19 PRO 48 HG2 -0.08 0.07 0.19 -0.04 2.03 2.18 2jvmA19 PRO 48 HG3 0.00 0.11 0.16 -0.04 2.03 2.26 2jvmA19 PRO 48 HD2 -0.05 0.18 0.23 -0.04 3.68 4.00 2jvmA19 PRO 48 HD3 0.03 0.36 0.43 -0.04 3.65 4.43 2jvmA19 HIS 49 H 0.20 0.23 0.19 -0.55 8.41 8.48 2jvmA19 HIS 49 HA 0.08 0.12 0.43 -0.75 4.63 4.51 2jvmA19 HIS 49 HB2 -0.15 0.00 0.08 -0.04 3.26 3.15 2jvmA19 HIS 49 HB3 -0.15 0.04 0.14 -0.04 3.20 3.20 2jvmA19 HIS 49 HD2 -0.30 -0.01 0.10 -0.04 6.97 6.71 2jvmA19 HIS 49 HE1 -1.27 -0.00 0.01 -0.04 7.75 6.44 2jvmA19 GLU 50 H 0.05 -0.08 -0.68 -0.55 8.60 7.35 2jvmA19 GLU 50 HA 0.03 0.22 0.69 -0.75 4.29 4.47 2jvmA19 GLU 50 HB2 -0.00 0.06 0.08 -0.04 2.09 2.18 2jvmA19 GLU 50 HB3 0.00 -0.02 0.01 -0.04 1.99 1.95 2jvmA19 GLU 50 HG2 0.00 -0.20 -0.00 -0.04 2.34 2.10 2jvmA19 GLU 50 HG3 -0.03 0.08 -0.18 -0.04 2.34 2.18 2jvmA19 THR 51 H 0.01 0.15 -0.17 -0.55 8.28 7.71 2jvmA19 THR 51 HA -0.02 0.25 0.97 -0.75 4.39 4.83 2jvmA19 THR 51 HB -0.58 0.02 0.07 -0.04 4.32 3.79 2jvmA19 THR 51 HG23 -0.16 -0.01 -0.07 -0.04 1.22 0.94 2jvmA19 GLY 52 H 0.02 0.45 0.23 -0.55 8.43 8.59 2jvmA19 GLY 52 HA2 0.09 -0.01 0.33 -0.51 4.01 3.91 2jvmA19 GLY 52 HA3 0.11 0.22 0.82 -0.51 4.01 4.65 2jvmA19 PHE 53 H -0.15 0.17 -0.02 -0.55 8.34 7.79 2jvmA19 PHE 53 HA -0.01 0.08 0.70 -0.75 4.62 4.64 2jvmA19 PHE 53 HB2 -0.06 0.12 0.13 -0.04 3.15 3.30 2jvmA19 PHE 53 HB3 -0.20 0.02 -0.13 -0.04 3.06 2.71 2jvmA19 PHE 53 HD2 -0.14 0.03 -0.31 -0.04 7.28 6.82 2jvmA19 PHE 53 HE2 -0.07 0.03 -0.09 -0.04 7.38 7.22 2jvmA19 PHE 53 HZ -0.05 0.01 -0.05 -0.04 7.32 7.19 2jvmA19 VAL 54 H 0.22 0.86 0.39 -0.55 8.24 9.16 2jvmA19 VAL 54 HA -0.12 0.13 0.91 -0.75 4.13 4.30 2jvmA19 VAL 54 HB 0.03 0.04 -0.09 -0.04 2.12 2.05 2jvmA19 VAL 54 HG13 0.13 -0.02 -0.11 -0.04 0.97 0.94 2jvmA19 VAL 54 HG23 0.04 0.00 -0.05 -0.04 0.95 0.91 2jvmA19 GLU 55 H 0.02 0.19 0.17 -0.55 8.60 8.43 2jvmA19 GLU 55 HA 0.15 0.15 1.01 -0.75 4.29 4.85 2jvmA19 GLU 55 HB2 0.07 -0.03 0.09 -0.04 2.09 2.18 2jvmA19 GLU 55 HB3 0.09 0.14 0.01 -0.04 1.99 2.20 2jvmA19 GLU 55 HG2 0.19 0.04 -0.07 -0.04 2.34 2.46 2jvmA19 GLU 55 HG3 0.25 -0.10 -0.18 -0.04 2.34 2.28 2jvmA19 CYS 56 H 0.14 0.43 0.20 -0.55 8.50 8.72 2jvmA19 CYS 56 HA 0.14 -0.01 0.51 -0.75 4.58 4.47 2jvmA19 CYS 56 HB2 0.27 0.02 0.07 -0.04 2.97 3.29 2jvmA19 CYS 56 HB3 0.16 0.33 0.09 -0.04 2.97 3.51 2jvmA19 GLY 57 H 0.12 0.05 0.21 -0.55 8.43 8.26 2jvmA19 GLY 57 HA2 -0.00 0.23 0.74 -0.51 4.01 4.47 2jvmA19 GLY 57 HA3 -0.04 0.01 0.32 -0.51 4.01 3.78 2jvmA19 TYR 58 H 0.20 -0.11 0.04 -0.55 8.29 7.88 2jvmA19 TYR 58 HA -0.02 0.20 0.75 -0.75 4.56 4.74 2jvmA19 TYR 58 HB2 -0.29 -0.12 0.15 -0.04 3.06 2.76 2jvmA19 TYR 58 HB3 -0.10 0.02 -0.03 -0.04 2.98 2.83 2jvmA19 TYR 58 HD2 -0.12 -0.05 0.01 -0.04 7.15 6.95 2jvmA19 TYR 58 HE2 -0.07 0.01 -0.02 -0.04 6.85 6.74 2jvmA19 CYS 59 H 0.25 -0.05 0.05 -0.55 8.50 8.20 2jvmA19 CYS 59 HA 0.13 0.26 0.79 -0.75 4.58 5.01 2jvmA19 CYS 59 HB2 0.26 -0.01 0.05 -0.04 2.97 3.23 2jvmA19 CYS 59 HB3 0.21 -0.01 0.10 -0.04 2.97 3.23 2jvmA19 ASP 60 H 0.06 0.14 0.12 -0.55 8.40 8.17 2jvmA19 ASP 60 HA 0.04 0.26 0.56 -0.75 4.63 4.73 2jvmA19 ASP 60 HB2 0.02 -0.05 0.07 -0.04 2.71 2.70 2jvmA19 ASP 60 HB3 0.02 0.02 0.15 -0.04 2.70 2.84 2jvmA19 ARG 61 H 0.06 -0.11 -0.45 -0.55 8.46 7.40 2jvmA19 ARG 61 HA -0.06 0.20 0.46 -0.75 4.34 4.18 2jvmA19 ARG 61 HB2 -0.02 -0.03 0.11 -0.04 1.90 1.91 2jvmA19 ARG 61 HB3 0.00 -0.10 -0.00 -0.04 1.80 1.66 2jvmA19 ARG 61 HG2 -0.51 0.07 -0.02 -0.04 1.67 1.18 2jvmA19 ARG 61 HG3 -0.17 0.14 0.13 -0.04 1.67 1.73 2jvmA19 ARG 61 HD2 -0.09 -0.10 -0.04 -0.04 3.22 2.95 2jvmA19 ARG 61 HD3 -0.19 -0.00 -0.04 -0.04 3.22 2.95 2jvmA19 ARG 62 H -0.19 0.58 0.36 -0.55 8.46 8.65 2jvmA19 ARG 62 HA 0.04 0.16 1.04 -0.75 4.34 4.82 2jvmA19 ARG 62 HB2 -0.00 0.08 -0.10 -0.04 1.90 1.84 2jvmA19 ARG 62 HB3 -0.06 -0.06 0.07 -0.04 1.80 1.71 2jvmA19 ARG 62 HG2 0.06 -0.04 -0.20 -0.04 1.67 1.45 2jvmA19 ARG 62 HG3 0.15 0.04 -0.01 -0.04 1.67 1.81 2jvmA19 ARG 62 HD2 -0.07 -0.01 -0.10 -0.04 3.22 3.00 2jvmA19 ARG 62 HD3 -0.06 -0.02 -0.12 -0.04 3.22 2.98 2jvmA19 TYR 63 H 0.21 0.68 0.34 -0.55 8.29 8.98 2jvmA19 TYR 63 HA 0.02 0.31 1.10 -0.75 4.56 5.24 2jvmA19 TYR 63 HB2 0.05 -0.03 0.12 -0.04 3.06 3.16 2jvmA19 TYR 63 HB3 0.02 0.02 -0.02 -0.04 2.98 2.96 2jvmA19 TYR 63 HD2 0.03 0.04 -0.14 -0.04 7.15 7.03 2jvmA19 TYR 63 HE2 0.02 -0.02 -0.15 -0.04 6.85 6.66 2jvmA19 ILE 64 H 0.07 0.83 0.34 -0.55 8.25 8.95 2jvmA19 ILE 64 HA 0.14 0.12 1.14 -0.75 4.18 4.82 2jvmA19 ILE 64 HB 0.04 -0.01 -0.07 -0.04 1.89 1.81 2jvmA19 ILE 64 HG12 -0.05 0.02 -0.17 -0.04 1.49 1.25 2jvmA19 ILE 64 HG13 0.00 -0.10 -0.41 -0.04 1.21 0.66 2jvmA19 ILE 64 HG23 0.04 0.07 -0.05 -0.04 0.93 0.94 2jvmA19 ILE 64 HD13 -0.13 0.02 -0.14 -0.04 0.88 0.59 2jvmA19 HIS 65 H 0.10 0.56 0.36 -0.55 8.41 8.88 2jvmA19 HIS 65 HA -0.24 0.22 0.55 -0.75 4.63 4.41 2jvmA19 HIS 65 HB2 -0.35 0.07 0.11 -0.04 3.26 3.05 2jvmA19 HIS 65 HB3 -0.09 0.00 0.19 -0.04 3.20 3.25 2jvmA19 HIS 65 HD2 -1.41 0.07 -0.11 -0.04 6.97 5.48 2jvmA19 HIS 65 HE1 -0.01 0.05 0.02 -0.04 7.75 7.76 2jvmA19 GLU 66 H -0.75 0.51 0.29 -0.55 8.60 8.11 2jvmA19 GLU 66 HA -0.17 0.07 0.26 -0.75 4.29 3.70 2jvmA19 GLU 66 HB2 -0.20 0.03 -0.05 -0.04 2.09 1.84 2jvmA19 GLU 66 HB3 -0.29 0.01 -0.14 -0.04 1.99 1.53 2jvmA19 GLU 66 HG2 -1.01 0.06 0.18 -0.04 2.34 1.52 2jvmA19 GLU 66 HG3 -0.57 -0.05 0.02 -0.04 2.34 1.69 2jvmA19 SER 67 H -0.47 0.10 -0.29 -0.55 8.46 7.26 2jvmA19 SER 67 HA 0.01 0.11 0.25 -0.75 4.49 4.10 2jvmA19 SER 67 HB2 0.41 0.02 0.01 -0.04 3.95 4.35 2jvmA19 SER 67 HB3 0.15 0.04 0.05 -0.04 3.93 4.13 2jvmA19 PHE 68 H 0.19 0.39 -0.42 -0.55 8.34 7.95 2jvmA19 PHE 68 HA 0.03 0.11 0.58 -0.75 4.62 4.59 2jvmA19 PHE 68 HB2 0.08 -0.03 0.09 -0.04 3.15 3.24 2jvmA19 PHE 68 HB3 0.01 0.13 0.03 -0.04 3.06 3.19 2jvmA19 PHE 68 HD2 -0.00 0.00 -0.08 -0.04 7.28 7.16 2jvmA19 PHE 68 HE2 -0.05 0.00 -0.02 -0.04 7.38 7.27 2jvmA19 PHE 68 HZ -0.08 -0.00 -0.01 -0.04 7.32 7.19 2jvmA19 ALA 69 H 0.04 0.34 -0.32 -0.55 8.40 7.91 2jvmA19 ALA 69 HA -0.06 0.10 0.34 -0.75 4.34 3.97 2jvmA19 ALA 69 HB3 -0.01 0.02 0.05 -0.04 1.41 1.43 2jvmA19 ALA 70 H -0.07 0.14 -0.83 -0.55 8.40 7.10 2jvmA19 ALA 70 HA -0.05 0.10 0.52 -0.75 4.34 4.16 2jvmA19 ALA 70 HB3 -0.04 0.03 -0.05 -0.04 1.41 1.31 2jvmA19 ALA 71 H -0.18 0.20 -0.24 -0.55 8.40 7.64 2jvmA19 ALA 71 HA -0.22 0.04 0.33 -0.75 4.34 3.74 2jvmA19 ALA 71 HB3 -0.10 0.04 -0.03 -0.04 1.41 1.28 2jvmA19 LYS 72 H -0.05 0.79 0.20 -0.55 8.42 8.81 2jvmA19 LYS 72 HA -0.03 0.07 0.84 -0.75 4.32 4.44 2jvmA19 LYS 72 HB2 0.01 0.05 0.19 -0.04 1.87 2.08 2jvmA19 LYS 72 HB3 0.05 0.02 0.02 -0.04 1.79 1.84 2jvmA19 LYS 72 HG2 0.06 -0.02 0.01 -0.04 1.46 1.47 2jvmA19 LYS 72 HG3 0.03 -0.00 -0.04 -0.04 1.46 1.41 2jvmA19 LYS 72 HD2 -0.03 -0.15 -0.07 -0.04 1.69 1.39 2jvmA19 LYS 72 HD3 -0.00 0.05 0.06 -0.04 1.68 1.75 2jvmA19 LYS 72 HE2 -0.01 -0.00 -0.07 -0.04 2.99 2.87 2jvmA19 LYS 72 HE3 -0.02 0.01 -0.03 -0.04 2.99 2.91 2jvmA19 LEU 73 H -0.08 0.16 0.03 -0.55 8.37 7.93 2jvmA19 LEU 73 HA -0.06 0.17 0.46 -0.75 4.35 4.16 2jvmA19 LEU 73 HB2 -0.03 0.09 0.02 -0.04 1.64 1.67 2jvmA19 LEU 73 HB3 -0.00 -0.21 0.15 -0.04 1.64 1.54 2jvmA19 LEU 73 HG -0.04 0.10 -0.15 -0.04 1.64 1.51 2jvmA19 LEU 73 HD13 -0.00 0.01 0.00 -0.04 0.93 0.90 2jvmA19 LEU 73 HD23 -0.01 0.02 -0.12 -0.04 0.89 0.74 2jvmA19 GLU 74 H -0.02 0.11 0.10 -0.55 8.60 8.24 2jvmA19 GLU 74 HA -0.15 0.15 0.47 -0.75 4.29 4.00 2jvmA19 GLU 74 HB2 -0.05 0.03 -0.02 -0.04 2.09 2.00 2jvmA19 GLU 74 HB3 -0.02 0.04 0.09 -0.04 1.99 2.06 2jvmA19 GLU 74 HG2 0.05 0.04 0.04 -0.04 2.34 2.43 2jvmA19 GLU 74 HG3 0.02 -0.02 0.14 -0.04 2.34 2.44 2jvmA19 HIS 75 H 0.11 0.02 -0.12 -0.55 8.41 7.87 2jvmA19 HIS 75 HA 0.01 0.13 0.66 -0.75 4.63 4.68 2jvmA19 HIS 75 HB2 -0.02 -0.05 0.13 -0.04 3.26 3.29 2jvmA19 HIS 75 HB3 0.02 0.07 0.02 -0.04 3.20 3.26 2jvmA19 HIS 75 HD2 0.03 0.05 -0.02 -0.04 6.97 6.99 2jvmA19 HIS 75 HE1 0.01 -0.00 -0.02 -0.04 7.75 7.69 2jvmA19 HIS 76 H 0.07 0.35 0.10 -0.55 8.41 8.39 2jvmA19 HIS 76 HA 0.10 0.07 0.53 -0.75 4.63 4.58 2jvmA19 HIS 76 HB2 0.04 0.00 0.20 -0.04 3.26 3.47 2jvmA19 HIS 76 HB3 0.09 -0.09 0.05 -0.04 3.20 3.21 2jvmA19 HIS 76 HD2 -0.02 0.04 0.12 -0.04 6.97 7.07 2jvmA19 HIS 76 HE1 0.01 -0.01 -0.04 -0.04 7.75 7.67 2jvmA19 HIS 77 H 0.22 0.22 0.19 -0.55 8.41 8.49 2jvmA19 HIS 77 HA 0.11 0.25 0.42 -0.75 4.63 4.66 2jvmA19 HIS 77 HB2 0.06 0.03 0.10 -0.04 3.26 3.42 2jvmA19 HIS 77 HB3 0.04 -0.02 0.07 -0.04 3.20 3.24 2jvmA19 HIS 77 HD2 0.09 0.11 0.04 -0.04 6.97 7.16 2jvmA19 HIS 77 HE1 0.05 -0.03 0.00 -0.04 7.75 7.72 2jvmA19 HIS 78 H 0.24 -0.01 -0.92 -0.55 8.41 7.17 2jvmA19 HIS 78 HA -0.09 0.08 0.43 -0.75 4.63 4.30 2jvmA19 HIS 78 HB2 0.03 -0.04 0.02 -0.04 3.26 3.23 2jvmA19 HIS 78 HB3 0.01 0.02 -0.04 -0.04 3.20 3.15 2jvmA19 HIS 78 HD2 -0.08 -0.00 -0.03 -0.04 6.97 6.80 2jvmA19 HIS 78 HE1 -0.03 -0.00 -0.00 -0.04 7.75 7.67 2jvmA19 HIS 79 H 0.18 0.26 -0.20 -0.55 8.41 8.11 2jvmA19 HIS 79 HA -0.08 0.12 0.80 -0.75 4.63 4.72 2jvmA19 HIS 79 HB2 0.00 -0.02 0.01 -0.04 3.26 3.21 2jvmA19 HIS 79 HB3 0.04 0.07 0.05 -0.04 3.20 3.32 2jvmA19 HIS 79 HD2 -0.01 0.01 -0.01 -0.04 6.97 6.92 2jvmA19 HIS 79 HE1 0.06 -0.00 -0.03 -0.04 7.75 7.73 2jvmA19 HIS 80 H -0.44 0.12 0.02 -0.55 8.41 7.57 2jvmA19 HIS 80 HA -0.01 0.16 0.27 -0.75 4.63 4.29 2jvmA19 HIS 80 HB2 -0.08 -0.02 0.07 -0.04 3.26 3.20 2jvmA19 HIS 80 HB3 0.01 0.01 0.06 -0.04 3.20 3.24 2jvmA19 HIS 80 HD2 -0.14 -0.02 0.04 -0.04 6.97 6.80 2jvmA19 HIS 80 HE1 -0.06 0.00 -0.01 -0.04 7.75 7.63