============================================================================= 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 0.044 12.299 2.169 -99.200 -91.000 TRP6 27 1.020 -0.159 13.102 -0.041 -99.200 -91.000 HIS 40 0.900 2.017 -7.365 -3.188 -99.200 -91.000 TRP 44 1.040 5.451 -1.015 4.696 -99.200 -91.000 TRP6 44 1.020 3.604 -0.145 5.874 -99.200 -91.000 HIS 49 0.900 3.633 14.612 0.858 -99.200 -91.000 PHE 53 1.000 -0.737 10.738 -10.542 -99.200 -91.000 TYR 58 0.840 6.103 -7.914 -6.119 -99.200 -91.000 TYR 63 0.840 -2.614 0.747 -3.964 -99.200 -91.000 HIS 65 0.900 -4.687 11.929 -0.569 -99.200 -91.000 PHE 68 1.000 -5.182 12.811 -9.622 -99.200 -91.000 HIS 75 0.900 -19.451 19.294 -11.586 -99.200 -91.000 HIS 76 0.900 -15.946 18.365 -18.498 -99.200 -91.000 HIS 77 0.900 -21.244 24.635 -15.966 -99.200 -91.000 HIS 78 0.900 -13.581 26.012 -15.681 -99.200 -91.000 HIS 79 0.900 -17.219 30.428 -20.510 -99.200 -91.000 HIS 80 0.900 -23.877 30.562 -13.324 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jvmA13 MET 1 HA -0.00 -0.06 0.18 -0.75 4.52 3.88 2jvmA13 MET 1 HB2 -0.00 -0.00 -0.01 -0.04 2.15 2.10 2jvmA13 MET 1 HB3 -0.00 -0.05 -0.07 -0.04 2.03 1.87 2jvmA13 MET 1 HG2 -0.00 -0.00 -0.00 -0.04 2.63 2.58 2jvmA13 MET 1 HG3 -0.00 -0.01 0.02 -0.04 2.56 2.53 2jvmA13 MET 1 HE3 -0.00 -0.00 0.01 -0.04 2.10 2.06 2jvmA13 ARG 2 H -0.00 0.13 -0.05 -0.55 8.46 7.99 2jvmA13 ARG 2 HA -0.00 0.06 0.48 -0.75 4.34 4.12 2jvmA13 ARG 2 HB2 -0.00 0.18 -0.05 -0.04 1.90 1.99 2jvmA13 ARG 2 HB3 -0.00 -0.05 0.01 -0.04 1.80 1.71 2jvmA13 ARG 2 HG2 -0.00 -0.05 -0.32 -0.04 1.67 1.25 2jvmA13 ARG 2 HG3 -0.00 0.03 -0.05 -0.04 1.67 1.61 2jvmA13 ARG 2 HD2 -0.00 0.02 -0.03 -0.04 3.22 3.17 2jvmA13 ARG 2 HD3 -0.00 -0.02 -0.05 -0.04 3.22 3.10 2jvmA13 ARG 3 H -0.00 0.19 0.08 -0.55 8.46 8.17 2jvmA13 ARG 3 HA -0.00 0.14 0.88 -0.75 4.34 4.60 2jvmA13 ARG 3 HB2 -0.00 0.01 0.10 -0.04 1.90 1.97 2jvmA13 ARG 3 HB3 -0.00 0.03 -0.03 -0.04 1.80 1.75 2jvmA13 ARG 3 HG2 -0.00 0.04 -0.05 -0.04 1.67 1.61 2jvmA13 ARG 3 HG3 -0.00 -0.07 -0.10 -0.04 1.67 1.46 2jvmA13 ARG 3 HD2 -0.00 0.01 -0.02 -0.04 3.22 3.17 2jvmA13 ARG 3 HD3 -0.00 0.01 -0.03 -0.04 3.22 3.16 2jvmA13 GLN 4 H -0.00 0.17 0.11 -0.55 8.47 8.20 2jvmA13 GLN 4 HA -0.00 0.24 0.84 -0.75 4.36 4.69 2jvmA13 GLN 4 HB2 -0.00 0.03 -0.05 -0.04 2.15 2.09 2jvmA13 GLN 4 HB3 -0.00 -0.03 0.14 -0.04 2.02 2.08 2jvmA13 GLN 4 HG2 -0.00 -0.02 -0.41 -0.04 2.40 1.92 2jvmA13 GLN 4 HG3 -0.00 0.04 -0.07 -0.04 2.39 2.32 2jvmA13 GLN 4 HE21 -0.00 0.03 -0.06 -0.04 6.97 6.89 2jvmA13 GLN 4 HE22 -0.00 -0.01 -0.04 -0.04 7.69 7.59 2jvmA13 PRO 5 HA -0.00 0.05 0.54 -0.51 4.44 4.51 2jvmA13 PRO 5 HB2 -0.00 -0.00 0.14 -0.04 2.28 2.38 2jvmA13 PRO 5 HB3 -0.00 0.03 0.06 -0.04 2.02 2.06 2jvmA13 PRO 5 HG2 -0.00 0.03 0.09 -0.04 2.03 2.10 2jvmA13 PRO 5 HG3 -0.00 0.04 0.01 -0.04 2.03 2.03 2jvmA13 PRO 5 HD2 -0.00 0.07 0.19 -0.04 3.68 3.90 2jvmA13 PRO 5 HD3 -0.00 0.46 0.23 -0.04 3.65 4.30 2jvmA13 LYS 6 H -0.00 0.22 0.18 -0.55 8.42 8.27 2jvmA13 LYS 6 HA -0.00 0.10 0.50 -0.75 4.32 4.16 2jvmA13 LYS 6 HB2 -0.00 -0.02 0.19 -0.04 1.87 1.99 2jvmA13 LYS 6 HB3 -0.00 0.00 -0.05 -0.04 1.79 1.70 2jvmA13 LYS 6 HG2 -0.00 -0.00 -0.10 -0.04 1.46 1.31 2jvmA13 LYS 6 HG3 -0.00 0.24 0.02 -0.04 1.46 1.68 2jvmA13 LYS 6 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.62 2jvmA13 LYS 6 HD3 -0.00 0.00 0.01 -0.04 1.68 1.65 2jvmA13 LYS 6 HE2 -0.00 0.04 0.07 -0.04 2.99 3.05 2jvmA13 LYS 6 HE3 -0.00 -0.04 0.05 -0.04 2.99 2.96 2jvmA13 THR 7 H -0.00 0.27 0.12 -0.55 8.28 8.12 2jvmA13 THR 7 HA -0.00 0.09 0.74 -0.75 4.39 4.47 2jvmA13 THR 7 HB -0.00 0.01 0.17 -0.04 4.32 4.45 2jvmA13 THR 7 HG23 -0.00 -0.01 -0.15 -0.04 1.22 1.02 2jvmA13 ARG 8 H -0.00 0.30 0.09 -0.55 8.46 8.29 2jvmA13 ARG 8 HA -0.00 0.17 0.66 -0.75 4.34 4.41 2jvmA13 ARG 8 HB2 -0.00 0.01 -0.02 -0.04 1.90 1.86 2jvmA13 ARG 8 HB3 -0.00 0.01 0.04 -0.04 1.80 1.81 2jvmA13 ARG 8 HG2 -0.00 -0.00 -0.01 -0.04 1.67 1.61 2jvmA13 ARG 8 HG3 -0.00 0.01 0.06 -0.04 1.67 1.69 2jvmA13 ARG 8 HD2 -0.00 -0.01 -0.00 -0.04 3.22 3.17 2jvmA13 ARG 8 HD3 -0.00 0.00 -0.00 -0.04 3.22 3.17 2jvmA13 GLN 9 H -0.00 0.05 -0.07 -0.55 8.47 7.89 2jvmA13 GLN 9 HA -0.00 0.22 0.91 -0.75 4.36 4.73 2jvmA13 GLN 9 HB2 -0.00 0.04 -0.03 -0.04 2.15 2.12 2jvmA13 GLN 9 HB3 -0.00 0.02 -0.05 -0.04 2.02 1.94 2jvmA13 GLN 9 HG2 -0.00 0.01 0.17 -0.04 2.40 2.55 2jvmA13 GLN 9 HG3 -0.00 0.03 0.03 -0.04 2.39 2.41 2jvmA13 GLN 9 HE21 -0.00 0.04 0.01 -0.04 6.97 6.97 2jvmA13 GLN 9 HE22 -0.00 0.03 0.05 -0.04 7.69 7.72 2jvmA13 GLU 10 H -0.00 0.24 -0.03 -0.55 8.60 8.27 2jvmA13 GLU 10 HA -0.00 0.11 0.75 -0.75 4.29 4.39 2jvmA13 GLU 10 HB2 -0.00 0.04 -0.01 -0.04 2.09 2.08 2jvmA13 GLU 10 HB3 -0.00 0.00 0.12 -0.04 1.99 2.07 2jvmA13 GLU 10 HG2 -0.00 -0.02 -0.21 -0.04 2.34 2.07 2jvmA13 GLU 10 HG3 -0.00 0.01 -0.02 -0.04 2.34 2.29 2jvmA13 SER 11 H -0.00 0.32 0.17 -0.55 8.46 8.40 2jvmA13 SER 11 HA -0.00 0.07 0.55 -0.75 4.49 4.36 2jvmA13 SER 11 HB2 -0.00 0.09 -0.26 -0.04 3.95 3.75 2jvmA13 SER 11 HB3 -0.00 0.01 -0.17 -0.04 3.93 3.72 2jvmA13 ALA 12 H -0.00 0.15 0.10 -0.55 8.40 8.11 2jvmA13 ALA 12 HA 0.00 0.10 0.66 -0.75 4.34 4.34 2jvmA13 ALA 12 HB3 -0.00 0.02 0.05 -0.04 1.41 1.44 2jvmA13 ARG 13 H 0.00 0.20 0.17 -0.55 8.46 8.27 2jvmA13 ARG 13 HA 0.00 0.14 0.82 -0.75 4.34 4.55 2jvmA13 ARG 13 HB2 0.00 0.00 0.19 -0.04 1.90 2.06 2jvmA13 ARG 13 HB3 0.00 -0.00 0.02 -0.04 1.80 1.78 2jvmA13 ARG 13 HG2 0.00 0.00 -0.02 -0.04 1.67 1.61 2jvmA13 ARG 13 HG3 0.00 0.02 -0.27 -0.04 1.67 1.37 2jvmA13 ARG 13 HD2 0.00 -0.07 0.19 -0.04 3.22 3.29 2jvmA13 ARG 13 HD3 0.00 -0.03 0.08 -0.04 3.22 3.23 2jvmA13 MET 14 H 0.00 0.25 -0.00 -0.55 8.47 8.17 2jvmA13 MET 14 HA 0.00 0.21 0.87 -0.75 4.52 4.85 2jvmA13 MET 14 HB2 0.00 -0.00 -0.16 -0.04 2.15 1.95 2jvmA13 MET 14 HB3 -0.00 0.01 0.14 -0.04 2.03 2.14 2jvmA13 MET 14 HG2 -0.00 -0.02 -0.04 -0.04 2.63 2.53 2jvmA13 MET 14 HG3 0.00 0.03 -0.03 -0.04 2.56 2.52 2jvmA13 MET 14 HE3 -0.00 -0.00 -0.03 -0.04 2.10 2.02 2jvmA13 SER 15 H 0.00 0.21 -0.15 -0.55 8.46 7.98 2jvmA13 SER 15 HA -0.00 0.13 0.70 -0.75 4.49 4.56 2jvmA13 SER 15 HB2 0.00 -0.03 0.04 -0.04 3.95 3.92 2jvmA13 SER 15 HB3 0.00 0.01 0.16 -0.04 3.93 4.06 2jvmA13 ILE 16 H -0.00 0.38 0.22 -0.55 8.25 8.29 2jvmA13 ILE 16 HA -0.01 0.18 0.58 -0.75 4.18 4.17 2jvmA13 ILE 16 HB -0.01 -0.01 -0.10 -0.04 1.89 1.73 2jvmA13 ILE 16 HG12 0.00 0.16 -0.38 -0.04 1.49 1.23 2jvmA13 ILE 16 HG13 -0.00 -0.05 -0.58 -0.04 1.21 0.53 2jvmA13 ILE 16 HG23 -0.01 -0.02 0.00 -0.04 0.93 0.87 2jvmA13 ILE 16 HD13 -0.00 -0.00 -0.09 -0.04 0.88 0.74 2jvmA13 GLU 17 H -0.01 0.22 -0.09 -0.55 8.60 8.18 2jvmA13 GLU 17 HA -0.01 0.05 0.51 -0.75 4.29 4.08 2jvmA13 GLU 17 HB2 -0.01 0.03 -0.31 -0.04 2.09 1.76 2jvmA13 GLU 17 HB3 -0.02 0.03 0.13 -0.04 1.99 2.09 2jvmA13 GLU 17 HG2 -0.01 0.02 0.08 -0.04 2.34 2.40 2jvmA13 GLU 17 HG3 -0.01 -0.02 0.00 -0.04 2.34 2.27 2jvmA13 ALA 18 H -0.01 0.16 -0.04 -0.55 8.40 7.96 2jvmA13 ALA 18 HA -0.01 0.27 0.94 -0.75 4.34 4.78 2jvmA13 ALA 18 HB3 -0.01 0.01 0.01 -0.04 1.41 1.38 2jvmA13 PRO 19 HA -0.02 0.07 0.64 -0.51 4.44 4.62 2jvmA13 PRO 19 HB2 -0.02 0.03 -0.17 -0.04 2.28 2.08 2jvmA13 PRO 19 HB3 -0.02 0.03 0.05 -0.04 2.02 2.04 2jvmA13 PRO 19 HG2 -0.01 0.04 -0.01 -0.04 2.03 2.00 2jvmA13 PRO 19 HG3 -0.01 0.03 -0.04 -0.04 2.03 1.97 2jvmA13 PRO 19 HD2 -0.01 0.12 0.16 -0.04 3.68 3.91 2jvmA13 PRO 19 HD3 -0.01 0.19 -0.14 -0.04 3.65 3.64 2jvmA13 GLU 20 H -0.02 0.12 0.11 -0.55 8.60 8.26 2jvmA13 GLU 20 HA -0.02 0.09 0.57 -0.75 4.29 4.17 2jvmA13 GLU 20 HB2 -0.03 -0.03 0.22 -0.04 2.09 2.20 2jvmA13 GLU 20 HB3 -0.03 0.03 0.07 -0.04 1.99 2.01 2jvmA13 GLU 20 HG2 -0.02 0.05 0.04 -0.04 2.34 2.37 2jvmA13 GLU 20 HG3 -0.02 -0.02 0.12 -0.04 2.34 2.38 2jvmA13 THR 21 H -0.03 0.25 0.27 -0.55 8.28 8.22 2jvmA13 THR 21 HA -0.09 0.11 0.76 -0.75 4.39 4.42 2jvmA13 THR 21 HB -0.01 -0.01 -0.04 -0.04 4.32 4.22 2jvmA13 THR 21 HG23 -0.03 0.00 -0.19 -0.04 1.22 0.96 2jvmA13 VAL 22 H -0.19 0.42 0.28 -0.55 8.24 8.20 2jvmA13 VAL 22 HA -0.04 0.09 0.71 -0.75 4.13 4.13 2jvmA13 VAL 22 HB -0.23 -0.01 0.19 -0.04 2.12 2.03 2jvmA13 VAL 22 HG13 0.11 -0.00 -0.13 -0.04 0.97 0.91 2jvmA13 VAL 22 HG23 -0.17 0.01 0.04 -0.04 0.95 0.78 2jvmA13 VAL 23 H -0.01 0.18 0.22 -0.55 8.24 8.08 2jvmA13 VAL 23 HA 0.01 0.37 0.91 -0.75 4.13 4.66 2jvmA13 VAL 23 HB -0.03 -0.04 0.16 -0.04 2.12 2.17 2jvmA13 VAL 23 HG13 -0.06 0.00 -0.13 -0.04 0.97 0.74 2jvmA13 VAL 23 HG23 -0.01 0.03 -0.01 -0.04 0.95 0.92 2jvmA13 VAL 24 H -0.05 0.75 0.34 -0.55 8.24 8.74 2jvmA13 VAL 24 HA -0.07 0.19 0.95 -0.75 4.13 4.45 2jvmA13 VAL 24 HB -0.07 -0.16 0.05 -0.04 2.12 1.89 2jvmA13 VAL 24 HG13 0.09 0.02 -0.25 -0.04 0.97 0.79 2jvmA13 VAL 24 HG23 -0.02 0.03 -0.26 -0.04 0.95 0.65 2jvmA13 SER 25 H -0.15 0.17 0.19 -0.55 8.46 8.13 2jvmA13 SER 25 HA -0.72 0.12 0.93 -0.75 4.49 4.07 2jvmA13 SER 25 HB2 -0.18 0.03 0.00 -0.04 3.95 3.76 2jvmA13 SER 25 HB3 -0.11 0.03 0.04 -0.04 3.93 3.85 2jvmA13 THR 26 H -0.14 -0.04 0.04 -0.55 8.28 7.59 2jvmA13 THR 26 HA -0.04 0.14 0.72 -0.75 4.39 4.46 2jvmA13 THR 26 HB 0.06 0.23 -0.14 -0.04 4.32 4.43 2jvmA13 THR 26 HG23 0.04 0.00 0.01 -0.04 1.22 1.23 2jvmA13 TRP 27 H 0.15 0.18 0.15 -0.55 7.97 7.90 2jvmA13 TRP 27 HA -0.03 0.12 0.59 -0.75 4.62 4.55 2jvmA13 TRP 27 HB2 -0.02 -0.02 0.11 -0.04 3.23 3.26 2jvmA13 TRP 27 HB3 -0.15 0.09 0.07 -0.04 3.23 3.19 2jvmA13 TRP 27 HD1 0.00 -0.01 0.07 -0.04 7.22 7.24 2jvmA13 TRP 27 HE1 -0.04 0.02 0.01 -0.04 10.20 10.15 2jvmA13 TRP 27 HE3 -0.35 0.11 -0.12 -0.04 7.59 7.19 2jvmA13 TRP 27 HZ2 -0.29 0.02 -0.01 -0.04 7.44 7.11 2jvmA13 TRP 27 HZ3 -0.30 0.09 -0.24 -0.04 7.13 6.64 2jvmA13 TRP 27 HH2 -0.32 0.09 -0.03 -0.04 7.19 6.88 2jvmA13 LYS 28 H 0.21 0.02 -0.02 -0.55 8.42 8.07 2jvmA13 LYS 28 HA 0.17 0.36 1.05 -0.75 4.32 5.14 2jvmA13 LYS 28 HB2 0.17 0.08 0.03 -0.04 1.87 2.11 2jvmA13 LYS 28 HB3 0.11 -0.01 0.06 -0.04 1.79 1.92 2jvmA13 LYS 28 HG2 0.15 -0.11 0.13 -0.04 1.46 1.59 2jvmA13 LYS 28 HG3 0.20 0.00 0.13 -0.04 1.46 1.74 2jvmA13 LYS 28 HD2 0.02 -0.00 0.02 -0.04 1.69 1.68 2jvmA13 LYS 28 HD3 -0.10 0.04 -0.01 -0.04 1.68 1.56 2jvmA13 LYS 28 HE2 0.00 0.03 -0.00 -0.04 2.99 2.98 2jvmA13 LYS 28 HE3 0.06 -0.04 0.02 -0.04 2.99 2.99 2jvmA13 VAL 29 H 0.10 0.56 0.07 -0.55 8.24 8.43 2jvmA13 VAL 29 HA -0.01 0.12 0.59 -0.75 4.13 4.07 2jvmA13 VAL 29 HB -0.25 -0.08 -0.15 -0.04 2.12 1.60 2jvmA13 VAL 29 HG13 -0.47 0.00 -0.15 -0.04 0.97 0.31 2jvmA13 VAL 29 HG23 -0.08 0.06 -0.29 -0.04 0.95 0.61 2jvmA13 ALA 30 H -0.18 0.16 0.07 -0.55 8.40 7.91 2jvmA13 ALA 30 HA -0.65 0.35 1.03 -0.75 4.34 4.32 2jvmA13 ALA 30 HB3 -0.70 0.01 0.00 -0.04 1.41 0.68 2jvmA13 CYS 31 H -0.29 0.75 0.18 -0.55 8.50 8.59 2jvmA13 CYS 31 HA -0.06 0.04 0.60 -0.75 4.58 4.41 2jvmA13 CYS 31 HB2 -0.10 -0.01 -0.06 -0.04 2.97 2.76 2jvmA13 CYS 31 HB3 0.04 0.03 0.06 -0.04 2.97 3.06 2jvmA13 ASP 32 H -0.02 0.08 0.19 -0.55 8.40 8.11 2jvmA13 ASP 32 HA -0.20 0.22 0.60 -0.75 4.63 4.49 2jvmA13 ASP 32 HB2 -0.09 0.03 0.02 -0.04 2.71 2.63 2jvmA13 ASP 32 HB3 -0.11 0.03 -0.16 -0.04 2.70 2.43 2jvmA13 GLY 33 H -0.13 -0.07 0.02 -0.55 8.43 7.71 2jvmA13 GLY 33 HA2 -0.15 -0.02 0.40 -0.51 4.01 3.73 2jvmA13 GLY 33 HA3 -0.45 -0.01 0.72 -0.51 4.01 3.76 2jvmA13 GLY 34 H -0.17 0.44 0.12 -0.55 8.43 8.28 2jvmA13 GLY 34 HA2 -0.06 0.07 0.38 -0.51 4.01 3.90 2jvmA13 GLY 34 HA3 -0.05 -0.01 0.24 -0.51 4.01 3.67 2jvmA13 GLU 35 H -0.04 0.10 0.06 -0.55 8.60 8.18 2jvmA13 GLU 35 HA -0.04 0.16 0.55 -0.75 4.29 4.21 2jvmA13 GLU 35 HB2 -0.02 0.03 0.08 -0.04 2.09 2.14 2jvmA13 GLU 35 HB3 -0.02 -0.06 0.20 -0.04 1.99 2.06 2jvmA13 GLU 35 HG2 -0.02 0.03 0.03 -0.04 2.34 2.33 2jvmA13 GLU 35 HG3 -0.02 -0.02 0.05 -0.04 2.34 2.30 2jvmA13 GLY 36 H -0.02 0.12 0.16 -0.55 8.43 8.14 2jvmA13 GLY 36 HA2 -0.03 0.09 0.42 -0.51 4.01 3.99 2jvmA13 GLY 36 HA3 -0.02 0.07 0.38 -0.51 4.01 3.92 2jvmA13 ALA 37 H -0.02 0.22 0.18 -0.55 8.40 8.23 2jvmA13 ALA 37 HA 0.00 0.06 0.37 -0.75 4.34 4.01 2jvmA13 ALA 37 HB3 -0.00 0.05 0.03 -0.04 1.41 1.45 2jvmA13 LEU 38 H -0.02 0.30 -1.17 -0.55 8.37 6.93 2jvmA13 LEU 38 HA -0.00 0.11 0.57 -0.75 4.35 4.27 2jvmA13 LEU 38 HB2 -0.02 -0.07 -0.07 -0.04 1.64 1.44 2jvmA13 LEU 38 HB3 -0.01 -0.04 -0.00 -0.04 1.64 1.55 2jvmA13 LEU 38 HG -0.01 0.15 -0.06 -0.04 1.64 1.68 2jvmA13 LEU 38 HD13 -0.01 -0.03 -0.01 -0.04 0.93 0.84 2jvmA13 LEU 38 HD23 -0.00 0.01 -0.05 -0.04 0.89 0.80 2jvmA13 GLY 39 H -0.05 0.40 -0.11 -0.55 8.43 8.13 2jvmA13 GLY 39 HA2 -0.13 0.05 0.85 -0.51 4.01 4.27 2jvmA13 GLY 39 HA3 -0.16 0.02 0.34 -0.51 4.01 3.71 2jvmA13 HIS 40 H -0.49 -0.02 0.04 -0.55 8.41 7.39 2jvmA13 HIS 40 HA -0.02 0.14 0.55 -0.75 4.63 4.54 2jvmA13 HIS 40 HB2 -0.32 0.07 0.06 -0.04 3.26 3.02 2jvmA13 HIS 40 HB3 0.05 -0.02 0.00 -0.04 3.20 3.19 2jvmA13 HIS 40 HD2 0.10 0.00 -0.08 -0.04 6.97 6.95 2jvmA13 HIS 40 HE1 -0.15 0.06 -0.36 -0.04 7.75 7.26 2jvmA13 PRO 41 HA -0.02 0.01 0.45 -0.51 4.44 4.37 2jvmA13 PRO 41 HB2 -0.06 0.03 -0.08 -0.04 2.28 2.13 2jvmA13 PRO 41 HB3 -0.02 0.02 0.06 -0.04 2.02 2.04 2jvmA13 PRO 41 HG2 -0.01 0.03 0.05 -0.04 2.03 2.06 2jvmA13 PRO 41 HG3 0.01 0.04 0.07 -0.04 2.03 2.10 2jvmA13 PRO 41 HD2 -0.07 0.08 0.15 -0.04 3.68 3.80 2jvmA13 PRO 41 HD3 0.04 0.15 0.16 -0.04 3.65 3.96 2jvmA13 ARG 42 H -0.06 0.04 0.13 -0.55 8.46 8.02 2jvmA13 ARG 42 HA -0.13 0.29 0.40 -0.75 4.34 4.14 2jvmA13 ARG 42 HB2 -0.12 -0.04 0.15 -0.04 1.90 1.85 2jvmA13 ARG 42 HB3 -0.21 -0.04 0.07 -0.04 1.80 1.57 2jvmA13 ARG 42 HG2 -0.48 0.02 -0.20 -0.04 1.67 0.97 2jvmA13 ARG 42 HG3 -0.22 0.02 -0.09 -0.04 1.67 1.33 2jvmA13 ARG 42 HD2 -0.28 -0.02 -0.08 -0.04 3.22 2.79 2jvmA13 ARG 42 HD3 -0.23 -0.02 -0.09 -0.04 3.22 2.84 2jvmA13 VAL 43 H -0.13 0.49 0.33 -0.55 8.24 8.38 2jvmA13 VAL 43 HA -0.11 0.17 0.84 -0.75 4.13 4.27 2jvmA13 VAL 43 HB -0.14 -0.13 -0.05 -0.04 2.12 1.76 2jvmA13 VAL 43 HG13 -0.03 0.03 -0.00 -0.04 0.97 0.92 2jvmA13 VAL 43 HG23 -0.34 0.06 -0.09 -0.04 0.95 0.54 2jvmA13 TRP 44 H 0.16 0.19 0.17 -0.55 7.97 7.94 2jvmA13 TRP 44 HA -0.04 0.35 1.10 -0.75 4.62 5.28 2jvmA13 TRP 44 HB2 -0.01 -0.04 0.12 -0.04 3.23 3.26 2jvmA13 TRP 44 HB3 -0.01 0.04 -0.01 -0.04 3.23 3.21 2jvmA13 TRP 44 HD1 -0.01 0.00 -0.02 -0.04 7.22 7.15 2jvmA13 TRP 44 HE1 -0.01 0.01 -0.08 -0.04 10.20 10.09 2jvmA13 TRP 44 HE3 -0.02 0.09 -0.27 -0.04 7.59 7.35 2jvmA13 TRP 44 HZ2 -0.00 -0.01 -0.07 -0.04 7.44 7.32 2jvmA13 TRP 44 HZ3 -0.01 0.01 -0.17 -0.04 7.13 6.93 2jvmA13 TRP 44 HH2 -0.00 -0.02 -0.07 -0.04 7.19 7.06 2jvmA13 LEU 45 H 0.11 0.76 0.29 -0.55 8.37 8.98 2jvmA13 LEU 45 HA 0.07 0.21 0.90 -0.75 4.35 4.77 2jvmA13 LEU 45 HB2 -0.08 -0.07 -0.08 -0.04 1.64 1.36 2jvmA13 LEU 45 HB3 -0.00 0.03 -0.05 -0.04 1.64 1.58 2jvmA13 LEU 45 HG -0.09 -0.02 -0.33 -0.04 1.64 1.16 2jvmA13 LEU 45 HD13 -0.13 -0.01 -0.20 -0.04 0.93 0.55 2jvmA13 LEU 45 HD23 0.02 0.05 -0.14 -0.04 0.89 0.79 2jvmA13 SER 46 H 0.06 0.20 0.11 -0.55 8.46 8.28 2jvmA13 SER 46 HA 0.11 0.26 1.05 -0.75 4.49 5.16 2jvmA13 SER 46 HB2 0.07 0.01 -0.09 -0.04 3.95 3.91 2jvmA13 SER 46 HB3 0.05 -0.02 0.13 -0.04 3.93 4.06 2jvmA13 ILE 47 H 0.16 0.79 0.24 -0.55 8.25 8.89 2jvmA13 ILE 47 HA 0.06 0.15 0.69 -0.75 4.18 4.33 2jvmA13 ILE 47 HB 0.29 -0.02 0.14 -0.04 1.89 2.25 2jvmA13 ILE 47 HG12 0.03 -0.01 -0.23 -0.04 1.49 1.25 2jvmA13 ILE 47 HG13 0.04 0.01 -0.15 -0.04 1.21 1.07 2jvmA13 ILE 47 HG23 0.08 0.03 -0.21 -0.04 0.93 0.78 2jvmA13 ILE 47 HD13 -0.04 0.03 -0.22 -0.04 0.88 0.61 2jvmA13 PRO 48 HA 0.06 0.09 0.53 -0.51 4.44 4.60 2jvmA13 PRO 48 HB2 -0.10 -0.12 0.10 -0.04 2.28 2.12 2jvmA13 PRO 48 HB3 -0.04 0.07 0.13 -0.04 2.02 2.14 2jvmA13 PRO 48 HG2 -0.14 0.07 0.17 -0.04 2.03 2.10 2jvmA13 PRO 48 HG3 -0.03 0.11 0.14 -0.04 2.03 2.20 2jvmA13 PRO 48 HD2 -0.11 0.07 0.32 -0.04 3.68 3.91 2jvmA13 PRO 48 HD3 -0.01 0.37 0.42 -0.04 3.65 4.39 2jvmA13 HIS 49 H 0.08 0.19 0.20 -0.55 8.41 8.33 2jvmA13 HIS 49 HA -0.54 0.12 0.24 -0.75 4.63 3.70 2jvmA13 HIS 49 HB2 -0.31 -0.01 0.10 -0.04 3.26 3.00 2jvmA13 HIS 49 HB3 -0.49 0.04 0.08 -0.04 3.20 2.79 2jvmA13 HIS 49 HD2 -0.32 -0.01 0.12 -0.04 6.97 6.71 2jvmA13 HIS 49 HE1 -0.82 -0.01 0.02 -0.04 7.75 6.89 2jvmA13 GLU 50 H -0.01 -0.00 -0.31 -0.55 8.60 7.73 2jvmA13 GLU 50 HA 0.04 0.27 0.81 -0.75 4.29 4.64 2jvmA13 GLU 50 HB2 0.01 0.06 0.15 -0.04 2.09 2.27 2jvmA13 GLU 50 HB3 -0.01 -0.00 0.01 -0.04 1.99 1.95 2jvmA13 GLU 50 HG2 -0.03 0.04 -0.16 -0.04 2.34 2.15 2jvmA13 GLU 50 HG3 -0.02 0.04 -0.01 -0.04 2.34 2.31 2jvmA13 THR 51 H -0.02 0.16 -0.39 -0.55 8.28 7.48 2jvmA13 THR 51 HA -0.04 0.26 0.93 -0.75 4.39 4.79 2jvmA13 THR 51 HB -1.49 0.02 0.05 -0.04 4.32 2.87 2jvmA13 THR 51 HG23 -0.21 0.00 -0.09 -0.04 1.22 0.89 2jvmA13 GLY 52 H -0.14 0.29 0.20 -0.55 8.43 8.24 2jvmA13 GLY 52 HA2 -0.01 0.02 0.28 -0.51 4.01 3.80 2jvmA13 GLY 52 HA3 0.02 0.16 0.72 -0.51 4.01 4.39 2jvmA13 PHE 53 H -0.50 0.14 0.13 -0.55 8.34 7.55 2jvmA13 PHE 53 HA -0.05 0.15 0.73 -0.75 4.62 4.71 2jvmA13 PHE 53 HB2 -0.10 0.05 0.07 -0.04 3.15 3.14 2jvmA13 PHE 53 HB3 -0.41 0.07 -0.09 -0.04 3.06 2.59 2jvmA13 PHE 53 HD2 -0.69 0.06 -0.35 -0.04 7.28 6.25 2jvmA13 PHE 53 HE2 -0.15 0.04 -0.04 -0.04 7.38 7.18 2jvmA13 PHE 53 HZ -0.04 0.02 -0.02 -0.04 7.32 7.23 2jvmA13 VAL 54 H 0.21 0.75 0.34 -0.55 8.24 8.99 2jvmA13 VAL 54 HA 0.10 0.09 0.62 -0.75 4.13 4.18 2jvmA13 VAL 54 HB 0.02 0.08 -0.16 -0.04 2.12 2.01 2jvmA13 VAL 54 HG13 0.11 -0.03 -0.20 -0.04 0.97 0.81 2jvmA13 VAL 54 HG23 0.06 0.03 -0.02 -0.04 0.95 0.98 2jvmA13 GLU 55 H 0.12 0.19 0.16 -0.55 8.60 8.53 2jvmA13 GLU 55 HA 0.14 0.11 1.06 -0.75 4.29 4.84 2jvmA13 GLU 55 HB2 0.09 -0.01 0.05 -0.04 2.09 2.17 2jvmA13 GLU 55 HB3 0.07 0.13 0.01 -0.04 1.99 2.17 2jvmA13 GLU 55 HG2 0.09 0.01 -0.08 -0.04 2.34 2.32 2jvmA13 GLU 55 HG3 0.13 -0.07 -0.08 -0.04 2.34 2.28 2jvmA13 CYS 56 H 0.15 0.56 0.25 -0.55 8.50 8.91 2jvmA13 CYS 56 HA 0.15 -0.04 0.36 -0.75 4.58 4.29 2jvmA13 CYS 56 HB2 0.34 0.01 0.06 -0.04 2.97 3.34 2jvmA13 CYS 56 HB3 0.16 0.30 0.20 -0.04 2.97 3.58 2jvmA13 GLY 57 H 0.08 0.12 0.16 -0.55 8.43 8.25 2jvmA13 GLY 57 HA2 0.05 0.18 0.55 -0.51 4.01 4.28 2jvmA13 GLY 57 HA3 0.06 0.01 0.42 -0.51 4.01 3.99 2jvmA13 TYR 58 H 0.11 0.39 -0.81 -0.55 8.29 7.43 2jvmA13 TYR 58 HA -0.04 0.13 0.53 -0.75 4.56 4.43 2jvmA13 TYR 58 HB2 -0.15 0.04 -0.39 -0.04 3.06 2.51 2jvmA13 TYR 58 HB3 -0.28 -0.10 -0.08 -0.04 2.98 2.47 2jvmA13 TYR 58 HD2 -0.10 0.01 -0.12 -0.04 7.15 6.90 2jvmA13 TYR 58 HE2 -0.01 -0.01 -0.01 -0.04 6.85 6.78 2jvmA13 CYS 59 H 0.17 -0.01 0.04 -0.55 8.50 8.15 2jvmA13 CYS 59 HA 0.14 0.27 0.90 -0.75 4.58 5.14 2jvmA13 CYS 59 HB2 0.38 0.04 0.02 -0.04 2.97 3.37 2jvmA13 CYS 59 HB3 0.22 -0.04 0.08 -0.04 2.97 3.19 2jvmA13 ASP 60 H 0.07 0.16 0.17 -0.55 8.40 8.26 2jvmA13 ASP 60 HA 0.03 0.18 0.43 -0.75 4.63 4.51 2jvmA13 ASP 60 HB2 0.02 0.02 0.11 -0.04 2.71 2.82 2jvmA13 ASP 60 HB3 0.02 -0.01 0.08 -0.04 2.70 2.75 2jvmA13 ARG 61 H 0.05 -0.10 -0.46 -0.55 8.46 7.40 2jvmA13 ARG 61 HA -0.07 0.16 0.50 -0.75 4.34 4.17 2jvmA13 ARG 61 HB2 -0.01 -0.09 0.04 -0.04 1.90 1.80 2jvmA13 ARG 61 HB3 -0.24 0.06 0.09 -0.04 1.80 1.66 2jvmA13 ARG 61 HG2 -0.05 0.09 0.02 -0.04 1.67 1.69 2jvmA13 ARG 61 HG3 0.01 -0.13 0.05 -0.04 1.67 1.56 2jvmA13 ARG 61 HD2 0.02 -0.10 0.08 -0.04 3.22 3.17 2jvmA13 ARG 61 HD3 -0.06 0.03 0.05 -0.04 3.22 3.20 2jvmA13 ARG 62 H -0.22 0.20 0.27 -0.55 8.46 8.15 2jvmA13 ARG 62 HA -0.00 0.10 1.05 -0.75 4.34 4.74 2jvmA13 ARG 62 HB2 -0.02 0.07 -0.07 -0.04 1.90 1.85 2jvmA13 ARG 62 HB3 -0.06 -0.02 0.05 -0.04 1.80 1.73 2jvmA13 ARG 62 HG2 0.04 0.02 -0.15 -0.04 1.67 1.54 2jvmA13 ARG 62 HG3 0.07 0.01 0.00 -0.04 1.67 1.71 2jvmA13 ARG 62 HD2 0.00 0.00 -0.08 -0.04 3.22 3.10 2jvmA13 ARG 62 HD3 0.03 0.00 -0.10 -0.04 3.22 3.11 2jvmA13 TYR 63 H 0.17 0.78 0.40 -0.55 8.29 9.08 2jvmA13 TYR 63 HA 0.02 0.29 1.11 -0.75 4.56 5.23 2jvmA13 TYR 63 HB2 0.03 -0.01 0.04 -0.04 3.06 3.08 2jvmA13 TYR 63 HB3 0.01 0.00 -0.07 -0.04 2.98 2.88 2jvmA13 TYR 63 HD2 0.01 0.05 -0.17 -0.04 7.15 7.00 2jvmA13 TYR 63 HE2 0.01 -0.00 -0.13 -0.04 6.85 6.68 2jvmA13 ILE 64 H 0.11 0.77 0.32 -0.55 8.25 8.90 2jvmA13 ILE 64 HA 0.17 0.15 1.06 -0.75 4.18 4.81 2jvmA13 ILE 64 HB 0.10 -0.02 -0.02 -0.04 1.89 1.90 2jvmA13 ILE 64 HG12 0.08 -0.11 -0.41 -0.04 1.49 1.01 2jvmA13 ILE 64 HG13 0.12 0.05 -0.14 -0.04 1.21 1.19 2jvmA13 ILE 64 HG23 0.31 0.07 -0.18 -0.04 0.93 1.09 2jvmA13 ILE 64 HD13 0.18 0.04 -0.05 -0.04 0.88 1.00 2jvmA13 HIS 65 H 0.16 0.72 0.31 -0.55 8.41 9.06 2jvmA13 HIS 65 HA -0.13 0.28 0.69 -0.75 4.63 4.72 2jvmA13 HIS 65 HB2 -0.31 0.02 0.07 -0.04 3.26 3.00 2jvmA13 HIS 65 HB3 -0.08 -0.02 0.19 -0.04 3.20 3.24 2jvmA13 HIS 65 HD2 -0.97 0.03 -0.37 -0.04 6.97 5.61 2jvmA13 HIS 65 HE1 -0.12 0.04 0.04 -0.04 7.75 7.66 2jvmA13 GLU 66 H -0.71 0.59 0.35 -0.55 8.60 8.29 2jvmA13 GLU 66 HA -0.07 0.08 0.32 -0.75 4.29 3.86 2jvmA13 GLU 66 HB2 -0.10 0.03 0.05 -0.04 2.09 2.03 2jvmA13 GLU 66 HB3 -0.22 0.03 0.03 -0.04 1.99 1.80 2jvmA13 GLU 66 HG2 -0.71 0.02 0.17 -0.04 2.34 1.77 2jvmA13 GLU 66 HG3 -0.11 0.01 -0.06 -0.04 2.34 2.14 2jvmA13 SER 67 H 0.35 0.08 -0.33 -0.55 8.46 8.01 2jvmA13 SER 67 HA 0.12 0.12 0.43 -0.75 4.49 4.40 2jvmA13 SER 67 HB2 0.26 -0.02 0.07 -0.04 3.95 4.22 2jvmA13 SER 67 HB3 0.30 0.02 0.02 -0.04 3.93 4.23 2jvmA13 PHE 68 H 0.30 0.43 -0.29 -0.55 8.34 8.23 2jvmA13 PHE 68 HA 0.09 0.16 0.64 -0.75 4.62 4.76 2jvmA13 PHE 68 HB2 0.17 -0.01 0.12 -0.04 3.15 3.38 2jvmA13 PHE 68 HB3 0.13 0.06 0.08 -0.04 3.06 3.29 2jvmA13 PHE 68 HD2 0.11 0.00 -0.04 -0.04 7.28 7.31 2jvmA13 PHE 68 HE2 -0.04 0.00 -0.02 -0.04 7.38 7.27 2jvmA13 PHE 68 HZ -0.17 -0.01 -0.02 -0.04 7.32 7.08 2jvmA13 ALA 69 H 0.11 0.26 -0.36 -0.55 8.40 7.86 2jvmA13 ALA 69 HA 0.02 0.07 0.25 -0.75 4.34 3.93 2jvmA13 ALA 69 HB3 0.01 0.04 0.04 -0.04 1.41 1.47 2jvmA13 ALA 70 H -0.04 0.19 -0.71 -0.55 8.40 7.30 2jvmA13 ALA 70 HA -0.03 0.05 0.46 -0.75 4.34 4.07 2jvmA13 ALA 70 HB3 -0.02 0.03 0.06 -0.04 1.41 1.44 2jvmA13 ALA 71 H -0.24 0.41 -0.27 -0.55 8.40 7.76 2jvmA13 ALA 71 HA -0.11 0.15 0.48 -0.75 4.34 4.11 2jvmA13 ALA 71 HB3 -0.40 0.01 0.11 -0.04 1.41 1.09 2jvmA13 LYS 72 H -0.08 0.25 -0.78 -0.55 8.42 7.25 2jvmA13 LYS 72 HA -0.06 0.14 0.62 -0.75 4.32 4.27 2jvmA13 LYS 72 HB2 -0.04 -0.06 0.05 -0.04 1.87 1.79 2jvmA13 LYS 72 HB3 -0.03 0.06 0.03 -0.04 1.79 1.81 2jvmA13 LYS 72 HG2 -0.01 -0.05 0.02 -0.04 1.46 1.38 2jvmA13 LYS 72 HG3 -0.02 -0.03 0.10 -0.04 1.46 1.47 2jvmA13 LYS 72 HD2 -0.03 0.08 0.09 -0.04 1.69 1.79 2jvmA13 LYS 72 HD3 -0.00 -0.04 -0.00 -0.04 1.68 1.59 2jvmA13 LYS 72 HE2 -0.01 -0.06 0.09 -0.04 2.99 2.97 2jvmA13 LYS 72 HE3 -0.01 0.00 0.08 -0.04 2.99 3.02 2jvmA13 LEU 73 H -0.03 0.22 -0.20 -0.55 8.37 7.82 2jvmA13 LEU 73 HA 0.01 0.13 0.67 -0.75 4.35 4.40 2jvmA13 LEU 73 HB2 0.04 0.15 0.12 -0.04 1.64 1.91 2jvmA13 LEU 73 HB3 0.04 -0.13 0.14 -0.04 1.64 1.65 2jvmA13 LEU 73 HG -0.01 0.06 0.01 -0.04 1.64 1.65 2jvmA13 LEU 73 HD13 -0.02 -0.00 0.04 -0.04 0.93 0.91 2jvmA13 LEU 73 HD23 -0.00 0.01 -0.05 -0.04 0.89 0.81 2jvmA13 GLU 74 H 0.05 0.11 0.13 -0.55 8.60 8.35 2jvmA13 GLU 74 HA 0.04 0.20 0.45 -0.75 4.29 4.23 2jvmA13 GLU 74 HB2 0.09 0.01 0.16 -0.04 2.09 2.30 2jvmA13 GLU 74 HB3 0.04 0.04 0.09 -0.04 1.99 2.12 2jvmA13 GLU 74 HG2 0.05 -0.03 0.07 -0.04 2.34 2.39 2jvmA13 GLU 74 HG3 0.09 0.00 -0.20 -0.04 2.34 2.19 2jvmA13 HIS 75 H 0.16 0.02 -0.60 -0.55 8.41 7.44 2jvmA13 HIS 75 HA 0.08 0.03 0.38 -0.75 4.63 4.37 2jvmA13 HIS 75 HB2 0.02 -0.05 0.05 -0.04 3.26 3.24 2jvmA13 HIS 75 HB3 0.03 0.06 0.12 -0.04 3.20 3.36 2jvmA13 HIS 75 HD2 0.02 0.02 -0.10 -0.04 6.97 6.85 2jvmA13 HIS 75 HE1 -0.06 -0.01 -0.04 -0.04 7.75 7.61 2jvmA13 HIS 76 H -0.11 0.25 0.16 -0.55 8.41 8.16 2jvmA13 HIS 76 HA -0.09 0.05 0.46 -0.75 4.63 4.29 2jvmA13 HIS 76 HB2 0.04 -0.05 0.02 -0.04 3.26 3.23 2jvmA13 HIS 76 HB3 0.00 0.15 -0.09 -0.04 3.20 3.22 2jvmA13 HIS 76 HD2 0.01 -0.04 -0.03 -0.04 6.97 6.86 2jvmA13 HIS 76 HE1 -0.01 -0.02 0.04 -0.04 7.75 7.72 2jvmA13 HIS 77 H -0.10 0.25 0.07 -0.55 8.41 8.09 2jvmA13 HIS 77 HA -0.13 0.16 0.91 -0.75 4.63 4.81 2jvmA13 HIS 77 HB2 -0.28 0.02 -0.15 -0.04 3.26 2.81 2jvmA13 HIS 77 HB3 -0.20 -0.02 0.05 -0.04 3.20 2.99 2jvmA13 HIS 77 HD2 0.02 -0.15 -0.26 -0.04 6.97 6.54 2jvmA13 HIS 77 HE1 -0.01 -0.01 -0.00 -0.04 7.75 7.68 2jvmA13 HIS 78 H -0.23 0.21 0.15 -0.55 8.41 8.00 2jvmA13 HIS 78 HA 0.05 0.22 0.78 -0.75 4.63 4.93 2jvmA13 HIS 78 HB2 0.03 0.04 0.03 -0.04 3.26 3.32 2jvmA13 HIS 78 HB3 0.12 -0.10 0.18 -0.04 3.20 3.36 2jvmA13 HIS 78 HD2 0.02 -0.04 -0.34 -0.04 6.97 6.56 2jvmA13 HIS 78 HE1 0.04 0.01 -0.00 -0.04 7.75 7.75 2jvmA13 HIS 79 H 0.23 0.20 0.13 -0.55 8.41 8.41 2jvmA13 HIS 79 HA 0.05 0.04 0.33 -0.75 4.63 4.30 2jvmA13 HIS 79 HB2 -0.07 0.24 -0.19 -0.04 3.26 3.20 2jvmA13 HIS 79 HB3 0.01 0.01 0.15 -0.04 3.20 3.33 2jvmA13 HIS 79 HD2 0.01 -0.09 -0.08 -0.04 6.97 6.76 2jvmA13 HIS 79 HE1 -0.01 0.01 0.00 -0.04 7.75 7.70 2jvmA13 HIS 80 H 0.18 -0.01 -0.86 -0.55 8.41 7.17 2jvmA13 HIS 80 HA 0.07 0.08 0.08 -0.75 4.63 4.11 2jvmA13 HIS 80 HB2 0.12 0.26 -0.00 -0.04 3.26 3.59 2jvmA13 HIS 80 HB3 0.26 0.01 -0.12 -0.04 3.20 3.31 2jvmA13 HIS 80 HD2 0.04 0.03 0.05 -0.04 6.97 7.05 2jvmA13 HIS 80 HE1 0.02 -0.01 -0.00 -0.04 7.75 7.71