============================================================================= 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 0.770 12.141 3.089 -99.200 -91.000 TRP6 27 1.020 0.195 13.312 1.125 -99.200 -91.000 HIS 40 0.900 2.622 -6.708 -3.786 -99.200 -91.000 TRP 44 1.040 6.531 -0.792 4.504 -99.200 -91.000 TRP6 44 1.020 4.775 -0.018 5.874 -99.200 -91.000 HIS 49 0.900 4.344 13.927 -0.147 -99.200 -91.000 PHE 53 1.000 -1.393 9.779 -11.292 -99.200 -91.000 TYR 58 0.840 7.905 -5.973 -6.071 -99.200 -91.000 TYR 63 0.840 -2.419 1.131 -3.825 -99.200 -91.000 HIS 65 0.900 -4.536 12.432 -0.989 -99.200 -91.000 PHE 68 1.000 -4.470 14.706 -7.048 -99.200 -91.000 HIS 75 0.900 -19.640 14.907 10.268 -99.200 -91.000 HIS 76 0.900 -13.240 18.525 9.755 -99.200 -91.000 HIS 77 0.900 -17.899 16.880 15.909 -99.200 -91.000 HIS 78 0.900 -21.014 23.097 11.956 -99.200 -91.000 HIS 79 0.900 -18.680 25.315 19.702 -99.200 -91.000 HIS 80 0.900 -25.024 28.775 18.666 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jvmA2 MET 1 HA -0.00 -0.08 0.19 -0.75 4.52 3.87 2jvmA2 MET 1 HB2 -0.00 -0.01 0.02 -0.04 2.15 2.12 2jvmA2 MET 1 HB3 -0.00 -0.02 -0.00 -0.04 2.03 1.96 2jvmA2 MET 1 HG2 -0.00 0.02 -0.40 -0.04 2.63 2.21 2jvmA2 MET 1 HG3 -0.00 -0.00 -0.05 -0.04 2.56 2.47 2jvmA2 MET 1 HE3 -0.00 -0.01 -0.11 -0.04 2.10 1.94 2jvmA2 ARG 2 H -0.00 0.12 0.04 -0.55 8.46 8.07 2jvmA2 ARG 2 HA -0.00 0.17 0.88 -0.75 4.34 4.63 2jvmA2 ARG 2 HB2 -0.00 -0.03 0.15 -0.04 1.90 1.97 2jvmA2 ARG 2 HB3 -0.00 0.03 -0.05 -0.04 1.80 1.74 2jvmA2 ARG 2 HG2 -0.00 0.05 -0.05 -0.04 1.67 1.63 2jvmA2 ARG 2 HG3 -0.00 -0.02 -0.05 -0.04 1.67 1.56 2jvmA2 ARG 2 HD2 -0.00 -0.02 -0.00 -0.04 3.22 3.16 2jvmA2 ARG 2 HD3 -0.00 0.01 -0.02 -0.04 3.22 3.17 2jvmA2 ARG 3 H -0.00 0.23 0.06 -0.55 8.46 8.19 2jvmA2 ARG 3 HA -0.00 0.09 0.70 -0.75 4.34 4.37 2jvmA2 ARG 3 HB2 -0.00 0.02 0.02 -0.04 1.90 1.91 2jvmA2 ARG 3 HB3 -0.00 0.00 0.15 -0.04 1.80 1.91 2jvmA2 ARG 3 HG2 -0.00 0.00 -0.31 -0.04 1.67 1.32 2jvmA2 ARG 3 HG3 -0.00 0.00 -0.06 -0.04 1.67 1.57 2jvmA2 ARG 3 HD2 -0.00 0.01 -0.02 -0.04 3.22 3.16 2jvmA2 ARG 3 HD3 -0.00 -0.00 -0.02 -0.04 3.22 3.16 2jvmA2 GLN 4 H -0.00 0.22 0.08 -0.55 8.47 8.22 2jvmA2 GLN 4 HA -0.00 0.23 0.91 -0.75 4.36 4.75 2jvmA2 GLN 4 HB2 -0.00 0.00 -0.08 -0.04 2.15 2.03 2jvmA2 GLN 4 HB3 -0.00 -0.03 0.14 -0.04 2.02 2.09 2jvmA2 GLN 4 HG2 -0.00 0.02 0.01 -0.04 2.40 2.39 2jvmA2 GLN 4 HG3 -0.00 -0.04 -0.03 -0.04 2.39 2.28 2jvmA2 GLN 4 HE21 -0.00 -0.02 -0.03 -0.04 6.97 6.88 2jvmA2 GLN 4 HE22 -0.00 0.18 -0.13 -0.04 7.69 7.69 2jvmA2 PRO 5 HA -0.00 0.01 0.40 -0.51 4.44 4.34 2jvmA2 PRO 5 HB2 -0.00 0.00 0.07 -0.04 2.28 2.31 2jvmA2 PRO 5 HB3 -0.00 0.02 0.02 -0.04 2.02 2.02 2jvmA2 PRO 5 HG2 -0.00 0.03 0.05 -0.04 2.03 2.06 2jvmA2 PRO 5 HG3 -0.00 0.02 -0.03 -0.04 2.03 1.98 2jvmA2 PRO 5 HD2 -0.00 0.09 0.16 -0.04 3.68 3.88 2jvmA2 PRO 5 HD3 -0.00 0.36 -0.12 -0.04 3.65 3.85 2jvmA2 LYS 6 H -0.00 0.19 0.24 -0.55 8.42 8.29 2jvmA2 LYS 6 HA -0.00 0.15 0.96 -0.75 4.32 4.67 2jvmA2 LYS 6 HB2 -0.00 0.01 0.13 -0.04 1.87 1.97 2jvmA2 LYS 6 HB3 -0.00 0.02 -0.04 -0.04 1.79 1.73 2jvmA2 LYS 6 HG2 -0.00 0.05 -0.23 -0.04 1.46 1.24 2jvmA2 LYS 6 HG3 -0.00 -0.03 -0.02 -0.04 1.46 1.37 2jvmA2 LYS 6 HD2 -0.00 0.03 0.07 -0.04 1.69 1.74 2jvmA2 LYS 6 HD3 -0.00 0.04 0.19 -0.04 1.68 1.86 2jvmA2 LYS 6 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.93 2jvmA2 LYS 6 HE3 -0.01 -0.03 0.00 -0.04 2.99 2.92 2jvmA2 THR 7 H -0.00 0.18 0.14 -0.55 8.28 8.05 2jvmA2 THR 7 HA 0.00 0.20 0.89 -0.75 4.39 4.73 2jvmA2 THR 7 HB 0.00 -0.04 -0.01 -0.04 4.32 4.23 2jvmA2 THR 7 HG23 0.00 0.01 -0.12 -0.04 1.22 1.07 2jvmA2 ARG 8 H 0.00 0.18 0.01 -0.55 8.46 8.10 2jvmA2 ARG 8 HA 0.00 0.15 0.79 -0.75 4.34 4.53 2jvmA2 ARG 8 HB2 0.01 0.02 0.03 -0.04 1.90 1.91 2jvmA2 ARG 8 HB3 0.00 0.08 -0.18 -0.04 1.80 1.67 2jvmA2 ARG 8 HG2 0.00 -0.04 0.05 -0.04 1.67 1.64 2jvmA2 ARG 8 HG3 0.01 -0.01 0.15 -0.04 1.67 1.78 2jvmA2 ARG 8 HD2 0.01 -0.00 0.01 -0.04 3.22 3.19 2jvmA2 ARG 8 HD3 0.01 0.01 -0.02 -0.04 3.22 3.18 2jvmA2 GLN 9 H 0.00 0.20 0.04 -0.55 8.47 8.17 2jvmA2 GLN 9 HA 0.01 0.17 0.83 -0.75 4.36 4.62 2jvmA2 GLN 9 HB2 0.00 -0.01 -0.05 -0.04 2.15 2.05 2jvmA2 GLN 9 HB3 0.00 0.01 0.06 -0.04 2.02 2.05 2jvmA2 GLN 9 HG2 0.00 0.01 -0.10 -0.04 2.40 2.27 2jvmA2 GLN 9 HG3 0.00 -0.06 -0.39 -0.04 2.39 1.91 2jvmA2 GLN 9 HE21 0.00 -0.02 -0.05 -0.04 6.97 6.87 2jvmA2 GLN 9 HE22 0.00 0.02 -0.03 -0.04 7.69 7.65 2jvmA2 GLU 10 H 0.01 0.24 0.10 -0.55 8.60 8.41 2jvmA2 GLU 10 HA 0.01 0.14 0.93 -0.75 4.29 4.62 2jvmA2 GLU 10 HB2 0.01 0.01 0.07 -0.04 2.09 2.14 2jvmA2 GLU 10 HB3 0.01 0.05 -0.03 -0.04 1.99 1.98 2jvmA2 GLU 10 HG2 0.01 -0.00 0.13 -0.04 2.34 2.44 2jvmA2 GLU 10 HG3 0.01 0.01 0.19 -0.04 2.34 2.51 2jvmA2 SER 11 H 0.01 0.20 -0.01 -0.55 8.46 8.11 2jvmA2 SER 11 HA 0.00 0.24 0.71 -0.75 4.49 4.69 2jvmA2 SER 11 HB2 0.00 -0.00 -0.00 -0.04 3.95 3.91 2jvmA2 SER 11 HB3 0.00 0.01 0.14 -0.04 3.93 4.04 2jvmA2 ALA 12 H 0.01 0.10 -0.03 -0.55 8.40 7.92 2jvmA2 ALA 12 HA 0.00 0.03 0.58 -0.75 4.34 4.21 2jvmA2 ALA 12 HB3 0.00 0.04 0.11 -0.04 1.41 1.53 2jvmA2 ARG 13 H 0.00 0.11 0.29 -0.55 8.46 8.32 2jvmA2 ARG 13 HA 0.00 0.21 0.83 -0.75 4.34 4.63 2jvmA2 ARG 13 HB2 0.00 -0.01 0.05 -0.04 1.90 1.90 2jvmA2 ARG 13 HB3 0.00 -0.02 0.06 -0.04 1.80 1.80 2jvmA2 ARG 13 HG2 0.00 0.09 -0.42 -0.04 1.67 1.30 2jvmA2 ARG 13 HG3 0.00 -0.02 -0.06 -0.04 1.67 1.55 2jvmA2 ARG 13 HD2 0.00 -0.01 -0.11 -0.04 3.22 3.05 2jvmA2 ARG 13 HD3 0.00 -0.03 -0.03 -0.04 3.22 3.12 2jvmA2 MET 14 H 0.00 -0.00 0.14 -0.55 8.47 8.06 2jvmA2 MET 14 HA 0.00 0.19 0.92 -0.75 4.52 4.87 2jvmA2 MET 14 HB2 0.00 0.00 0.06 -0.04 2.15 2.18 2jvmA2 MET 14 HB3 0.00 -0.00 0.06 -0.04 2.03 2.05 2jvmA2 MET 14 HG2 0.00 0.06 -0.06 -0.04 2.63 2.59 2jvmA2 MET 14 HG3 0.00 -0.07 -0.14 -0.04 2.56 2.31 2jvmA2 MET 14 HE3 0.00 0.00 0.01 -0.04 2.10 2.07 2jvmA2 SER 15 H -0.00 0.10 0.11 -0.55 8.46 8.12 2jvmA2 SER 15 HA -0.00 0.02 0.39 -0.75 4.49 4.14 2jvmA2 SER 15 HB2 0.00 -0.05 -0.08 -0.04 3.95 3.78 2jvmA2 SER 15 HB3 0.00 0.19 0.03 -0.04 3.93 4.11 2jvmA2 ILE 16 H -0.00 0.04 0.08 -0.55 8.25 7.82 2jvmA2 ILE 16 HA -0.00 0.24 0.84 -0.75 4.18 4.51 2jvmA2 ILE 16 HB -0.00 -0.02 -0.07 -0.04 1.89 1.75 2jvmA2 ILE 16 HG12 -0.00 0.04 -0.10 -0.04 1.49 1.39 2jvmA2 ILE 16 HG13 -0.00 0.06 -0.40 -0.04 1.21 0.82 2jvmA2 ILE 16 HG23 -0.00 0.02 0.03 -0.04 0.93 0.93 2jvmA2 ILE 16 HD13 -0.00 -0.02 -0.03 -0.04 0.88 0.79 2jvmA2 GLU 17 H -0.00 0.29 0.14 -0.55 8.60 8.48 2jvmA2 GLU 17 HA -0.01 0.11 0.64 -0.75 4.29 4.27 2jvmA2 GLU 17 HB2 -0.00 0.06 -0.44 -0.04 2.09 1.67 2jvmA2 GLU 17 HB3 -0.00 0.03 -0.18 -0.04 1.99 1.80 2jvmA2 GLU 17 HG2 -0.00 -0.00 -0.04 -0.04 2.34 2.25 2jvmA2 GLU 17 HG3 -0.01 0.00 0.06 -0.04 2.34 2.36 2jvmA2 ALA 18 H -0.01 0.10 0.10 -0.55 8.40 8.04 2jvmA2 ALA 18 HA -0.01 0.10 0.47 -0.75 4.34 4.14 2jvmA2 ALA 18 HB3 -0.01 0.01 0.11 -0.04 1.41 1.47 2jvmA2 PRO 19 HA -0.02 0.04 0.36 -0.51 4.44 4.31 2jvmA2 PRO 19 HB2 -0.03 -0.01 -0.03 -0.04 2.28 2.16 2jvmA2 PRO 19 HB3 -0.02 0.04 0.08 -0.04 2.02 2.07 2jvmA2 PRO 19 HG2 -0.02 0.01 0.09 -0.04 2.03 2.07 2jvmA2 PRO 19 HG3 -0.02 0.09 0.13 -0.04 2.03 2.20 2jvmA2 PRO 19 HD2 -0.02 0.06 0.22 -0.04 3.68 3.90 2jvmA2 PRO 19 HD3 -0.01 0.17 0.33 -0.04 3.65 4.10 2jvmA2 GLU 20 H -0.03 0.18 0.14 -0.55 8.60 8.35 2jvmA2 GLU 20 HA -0.05 0.20 0.98 -0.75 4.29 4.66 2jvmA2 GLU 20 HB2 -0.03 0.04 0.02 -0.04 2.09 2.08 2jvmA2 GLU 20 HB3 -0.04 -0.03 0.19 -0.04 1.99 2.07 2jvmA2 GLU 20 HG2 -0.04 -0.07 0.01 -0.04 2.34 2.20 2jvmA2 GLU 20 HG3 -0.10 -0.03 -0.13 -0.04 2.34 2.04 2jvmA2 THR 21 H -0.08 0.30 0.10 -0.55 8.28 8.05 2jvmA2 THR 21 HA -0.16 0.27 1.10 -0.75 4.39 4.84 2jvmA2 THR 21 HB -0.06 -0.00 0.01 -0.04 4.32 4.22 2jvmA2 THR 21 HG23 -0.06 0.00 -0.16 -0.04 1.22 0.96 2jvmA2 VAL 22 H -0.29 0.78 0.42 -0.55 8.24 8.60 2jvmA2 VAL 22 HA -0.10 0.16 0.98 -0.75 4.13 4.42 2jvmA2 VAL 22 HB -0.42 -0.04 0.04 -0.04 2.12 1.66 2jvmA2 VAL 22 HG13 0.03 0.01 -0.13 -0.04 0.97 0.84 2jvmA2 VAL 22 HG23 -0.27 0.01 -0.17 -0.04 0.95 0.49 2jvmA2 VAL 23 H -0.03 0.18 0.17 -0.55 8.24 8.01 2jvmA2 VAL 23 HA 0.01 0.36 0.99 -0.75 4.13 4.73 2jvmA2 VAL 23 HB -0.03 -0.04 0.16 -0.04 2.12 2.17 2jvmA2 VAL 23 HG13 -0.04 0.01 -0.14 -0.04 0.97 0.76 2jvmA2 VAL 23 HG23 -0.02 0.02 -0.04 -0.04 0.95 0.87 2jvmA2 VAL 24 H 0.00 0.75 0.31 -0.55 8.24 8.75 2jvmA2 VAL 24 HA -0.02 0.16 0.96 -0.75 4.13 4.47 2jvmA2 VAL 24 HB 0.01 -0.09 -0.00 -0.04 2.12 1.99 2jvmA2 VAL 24 HG13 0.20 0.01 -0.27 -0.04 0.97 0.86 2jvmA2 VAL 24 HG23 0.10 0.03 -0.21 -0.04 0.95 0.82 2jvmA2 SER 25 H -0.11 0.16 0.20 -0.55 8.46 8.16 2jvmA2 SER 25 HA -0.48 0.10 0.90 -0.75 4.49 4.26 2jvmA2 SER 25 HB2 -0.11 0.01 0.06 -0.04 3.95 3.88 2jvmA2 SER 25 HB3 -0.16 0.03 0.11 -0.04 3.93 3.87 2jvmA2 THR 26 H -0.11 -0.05 0.05 -0.55 8.28 7.62 2jvmA2 THR 26 HA -0.20 0.15 0.60 -0.75 4.39 4.19 2jvmA2 THR 26 HB 0.06 0.11 -0.05 -0.04 4.32 4.40 2jvmA2 THR 26 HG23 0.01 0.00 -0.00 -0.04 1.22 1.19 2jvmA2 TRP 27 H 0.07 0.12 0.14 -0.55 7.97 7.75 2jvmA2 TRP 27 HA 0.05 0.14 0.58 -0.75 4.62 4.64 2jvmA2 TRP 27 HB2 0.09 -0.06 0.18 -0.04 3.23 3.40 2jvmA2 TRP 27 HB3 0.07 0.06 0.04 -0.04 3.23 3.36 2jvmA2 TRP 27 HD1 0.09 -0.01 0.08 -0.04 7.22 7.34 2jvmA2 TRP 27 HE1 0.10 0.01 0.02 -0.04 10.20 10.30 2jvmA2 TRP 27 HE3 -0.30 0.04 -0.01 -0.04 7.59 7.27 2jvmA2 TRP 27 HZ2 0.04 0.00 -0.00 -0.04 7.44 7.44 2jvmA2 TRP 27 HZ3 -0.38 0.01 -0.09 -0.04 7.13 6.63 2jvmA2 TRP 27 HH2 -0.19 0.01 -0.02 -0.04 7.19 6.95 2jvmA2 LYS 28 H 0.30 0.05 0.09 -0.55 8.42 8.32 2jvmA2 LYS 28 HA 0.19 0.32 1.09 -0.75 4.32 5.17 2jvmA2 LYS 28 HB2 0.17 -0.07 0.15 -0.04 1.87 2.08 2jvmA2 LYS 28 HB3 0.25 0.08 0.00 -0.04 1.79 2.08 2jvmA2 LYS 28 HG2 0.13 0.07 -0.05 -0.04 1.46 1.56 2jvmA2 LYS 28 HG3 0.17 -0.10 -0.03 -0.04 1.46 1.46 2jvmA2 LYS 28 HD2 -0.01 -0.00 -0.04 -0.04 1.69 1.60 2jvmA2 LYS 28 HD3 -0.04 -0.03 -0.01 -0.04 1.68 1.57 2jvmA2 LYS 28 HE2 -0.11 0.01 -0.06 -0.04 2.99 2.78 2jvmA2 LYS 28 HE3 -0.01 0.03 -0.10 -0.04 2.99 2.87 2jvmA2 VAL 29 H 0.10 0.59 0.14 -0.55 8.24 8.52 2jvmA2 VAL 29 HA 0.08 0.15 0.84 -0.75 4.13 4.46 2jvmA2 VAL 29 HB -0.26 -0.04 -0.19 -0.04 2.12 1.59 2jvmA2 VAL 29 HG13 0.01 0.02 -0.10 -0.04 0.97 0.86 2jvmA2 VAL 29 HG23 -0.01 0.02 -0.36 -0.04 0.95 0.56 2jvmA2 ALA 30 H -0.05 0.15 0.10 -0.55 8.40 8.06 2jvmA2 ALA 30 HA -0.42 0.39 1.00 -0.75 4.34 4.56 2jvmA2 ALA 30 HB3 -0.41 -0.00 0.07 -0.04 1.41 1.02 2jvmA2 CYS 31 H -0.18 0.55 0.27 -0.55 8.50 8.59 2jvmA2 CYS 31 HA 0.02 0.13 0.69 -0.75 4.58 4.67 2jvmA2 CYS 31 HB2 -0.07 -0.00 -0.04 -0.04 2.97 2.82 2jvmA2 CYS 31 HB3 0.13 -0.01 0.03 -0.04 2.97 3.08 2jvmA2 ASP 32 H -0.06 0.18 0.13 -0.55 8.40 8.10 2jvmA2 ASP 32 HA -0.21 0.25 0.61 -0.75 4.63 4.53 2jvmA2 ASP 32 HB2 -0.11 0.00 -0.25 -0.04 2.71 2.31 2jvmA2 ASP 32 HB3 -0.10 0.01 0.01 -0.04 2.70 2.59 2jvmA2 GLY 33 H -0.49 -0.03 -0.00 -0.55 8.43 7.36 2jvmA2 GLY 33 HA2 -0.53 0.15 0.36 -0.51 4.01 3.48 2jvmA2 GLY 33 HA3 -0.32 -0.00 0.80 -0.51 4.01 3.97 2jvmA2 GLY 34 H -0.08 0.13 0.02 -0.55 8.43 7.95 2jvmA2 GLY 34 HA2 -0.04 0.10 0.43 -0.51 4.01 3.99 2jvmA2 GLY 34 HA3 -0.02 -0.05 0.33 -0.51 4.01 3.76 2jvmA2 GLU 35 H -0.01 0.11 0.07 -0.55 8.60 8.22 2jvmA2 GLU 35 HA -0.01 0.18 0.55 -0.75 4.29 4.25 2jvmA2 GLU 35 HB2 -0.00 -0.00 0.04 -0.04 2.09 2.08 2jvmA2 GLU 35 HB3 -0.00 0.02 0.01 -0.04 1.99 1.98 2jvmA2 GLU 35 HG2 -0.01 -0.01 -0.01 -0.04 2.34 2.27 2jvmA2 GLU 35 HG3 -0.01 0.07 0.00 -0.04 2.34 2.36 2jvmA2 GLY 36 H -0.00 0.18 0.10 -0.55 8.43 8.16 2jvmA2 GLY 36 HA2 0.00 0.08 0.40 -0.51 4.01 3.98 2jvmA2 GLY 36 HA3 0.00 0.07 0.40 -0.51 4.01 3.98 2jvmA2 ALA 37 H 0.02 0.32 0.39 -0.55 8.40 8.58 2jvmA2 ALA 37 HA 0.02 0.08 0.40 -0.75 4.34 4.08 2jvmA2 ALA 37 HB3 0.02 0.06 -0.01 -0.04 1.41 1.43 2jvmA2 LEU 38 H 0.03 0.40 0.08 -0.55 8.37 8.33 2jvmA2 LEU 38 HA 0.09 0.37 0.89 -0.75 4.35 4.96 2jvmA2 LEU 38 HB2 0.04 -0.07 0.07 -0.04 1.64 1.64 2jvmA2 LEU 38 HB3 0.09 -0.10 0.18 -0.04 1.64 1.77 2jvmA2 LEU 38 HG 0.03 -0.01 -0.21 -0.04 1.64 1.41 2jvmA2 LEU 38 HD13 0.03 -0.03 -0.05 -0.04 0.93 0.84 2jvmA2 LEU 38 HD23 0.05 0.03 -0.06 -0.04 0.89 0.87 2jvmA2 GLY 39 H 0.05 0.09 -0.22 -0.55 8.43 7.80 2jvmA2 GLY 39 HA2 -0.06 -0.09 0.74 -0.51 4.01 4.09 2jvmA2 GLY 39 HA3 0.00 0.04 0.26 -0.51 4.01 3.80 2jvmA2 HIS 40 H -0.21 0.28 0.12 -0.55 8.41 8.05 2jvmA2 HIS 40 HA 0.01 0.09 0.42 -0.75 4.63 4.39 2jvmA2 HIS 40 HB2 -0.05 0.02 0.04 -0.04 3.26 3.24 2jvmA2 HIS 40 HB3 0.09 0.15 -0.26 -0.04 3.20 3.14 2jvmA2 HIS 40 HD2 0.09 0.14 -0.42 -0.04 6.97 6.74 2jvmA2 HIS 40 HE1 -0.09 -0.05 -0.29 -0.04 7.75 7.28 2jvmA2 PRO 41 HA -0.05 0.09 0.44 -0.51 4.44 4.41 2jvmA2 PRO 41 HB2 -0.03 0.07 0.05 -0.04 2.28 2.32 2jvmA2 PRO 41 HB3 -0.01 0.01 0.09 -0.04 2.02 2.07 2jvmA2 PRO 41 HG2 -0.03 0.06 -0.08 -0.04 2.03 1.94 2jvmA2 PRO 41 HG3 0.00 0.04 0.03 -0.04 2.03 2.06 2jvmA2 PRO 41 HD2 0.08 0.10 0.14 -0.04 3.68 3.96 2jvmA2 PRO 41 HD3 0.06 0.12 0.12 -0.04 3.65 3.91 2jvmA2 ARG 42 H -0.08 0.05 0.14 -0.55 8.46 8.02 2jvmA2 ARG 42 HA -0.16 0.33 0.47 -0.75 4.34 4.23 2jvmA2 ARG 42 HB2 -0.16 -0.02 0.12 -0.04 1.90 1.80 2jvmA2 ARG 42 HB3 -0.18 -0.05 0.16 -0.04 1.80 1.70 2jvmA2 ARG 42 HG2 -0.61 0.02 -0.26 -0.04 1.67 0.77 2jvmA2 ARG 42 HG3 -0.34 0.01 -0.09 -0.04 1.67 1.20 2jvmA2 ARG 42 HD2 -0.23 -0.02 -0.04 -0.04 3.22 2.89 2jvmA2 ARG 42 HD3 -0.40 -0.02 -0.06 -0.04 3.22 2.70 2jvmA2 VAL 43 H -0.15 0.72 0.44 -0.55 8.24 8.70 2jvmA2 VAL 43 HA -0.26 0.19 0.91 -0.75 4.13 4.21 2jvmA2 VAL 43 HB -0.25 0.11 -0.08 -0.04 2.12 1.86 2jvmA2 VAL 43 HG13 -0.11 -0.01 -0.16 -0.04 0.97 0.65 2jvmA2 VAL 43 HG23 -0.15 -0.02 0.07 -0.04 0.95 0.81 2jvmA2 TRP 44 H 0.06 0.18 0.14 -0.55 7.97 7.80 2jvmA2 TRP 44 HA -0.03 0.26 0.93 -0.75 4.62 5.04 2jvmA2 TRP 44 HB2 -0.02 -0.02 0.18 -0.04 3.23 3.32 2jvmA2 TRP 44 HB3 -0.01 0.04 -0.01 -0.04 3.23 3.21 2jvmA2 TRP 44 HD1 -0.02 0.00 0.00 -0.04 7.22 7.16 2jvmA2 TRP 44 HE1 -0.00 0.01 -0.06 -0.04 10.20 10.11 2jvmA2 TRP 44 HE3 0.00 0.06 -0.21 -0.04 7.59 7.41 2jvmA2 TRP 44 HZ2 0.00 -0.00 -0.06 -0.04 7.44 7.34 2jvmA2 TRP 44 HZ3 0.01 0.01 -0.16 -0.04 7.13 6.95 2jvmA2 TRP 44 HH2 0.01 -0.01 -0.06 -0.04 7.19 7.09 2jvmA2 LEU 45 H 0.06 0.76 0.38 -0.55 8.37 9.03 2jvmA2 LEU 45 HA 0.06 0.20 0.94 -0.75 4.35 4.79 2jvmA2 LEU 45 HB2 -0.21 0.00 -0.01 -0.04 1.64 1.38 2jvmA2 LEU 45 HB3 -0.09 0.00 0.01 -0.04 1.64 1.52 2jvmA2 LEU 45 HG -0.07 -0.04 -0.20 -0.04 1.64 1.29 2jvmA2 LEU 45 HD13 -0.16 -0.00 -0.12 -0.04 0.93 0.62 2jvmA2 LEU 45 HD23 0.02 0.03 -0.05 -0.04 0.89 0.85 2jvmA2 SER 46 H 0.04 0.23 0.11 -0.55 8.46 8.30 2jvmA2 SER 46 HA 0.13 0.31 0.96 -0.75 4.49 5.13 2jvmA2 SER 46 HB2 0.11 0.02 -0.31 -0.04 3.95 3.73 2jvmA2 SER 46 HB3 0.08 -0.03 -0.05 -0.04 3.93 3.90 2jvmA2 ILE 47 H 0.18 0.80 0.23 -0.55 8.25 8.92 2jvmA2 ILE 47 HA 0.09 0.09 0.49 -0.75 4.18 4.09 2jvmA2 ILE 47 HB 0.37 -0.06 0.14 -0.04 1.89 2.30 2jvmA2 ILE 47 HG12 0.13 0.10 0.03 -0.04 1.49 1.71 2jvmA2 ILE 47 HG13 0.16 0.01 -0.07 -0.04 1.21 1.28 2jvmA2 ILE 47 HG23 0.16 -0.01 -0.31 -0.04 0.93 0.74 2jvmA2 ILE 47 HD13 0.16 -0.02 -0.15 -0.04 0.88 0.83 2jvmA2 PRO 48 HA 0.06 0.06 0.42 -0.51 4.44 4.47 2jvmA2 PRO 48 HB2 -0.08 -0.16 0.15 -0.04 2.28 2.15 2jvmA2 PRO 48 HB3 -0.03 0.07 0.11 -0.04 2.02 2.13 2jvmA2 PRO 48 HG2 -0.12 0.16 0.18 -0.04 2.03 2.22 2jvmA2 PRO 48 HG3 -0.02 0.09 0.14 -0.04 2.03 2.20 2jvmA2 PRO 48 HD2 -0.04 0.05 0.01 -0.04 3.68 3.65 2jvmA2 PRO 48 HD3 0.02 0.34 0.32 -0.04 3.65 4.29 2jvmA2 HIS 49 H 0.17 0.21 0.21 -0.55 8.41 8.46 2jvmA2 HIS 49 HA 0.00 0.14 0.39 -0.75 4.63 4.41 2jvmA2 HIS 49 HB2 -0.13 -0.01 0.08 -0.04 3.26 3.17 2jvmA2 HIS 49 HB3 -0.17 0.04 0.13 -0.04 3.20 3.16 2jvmA2 HIS 49 HD2 -0.14 -0.03 0.08 -0.04 6.97 6.83 2jvmA2 HIS 49 HE1 -1.84 -0.02 0.01 -0.04 7.75 5.85 2jvmA2 GLU 50 H 0.03 -0.04 -0.48 -0.55 8.60 7.56 2jvmA2 GLU 50 HA 0.02 0.24 0.79 -0.75 4.29 4.60 2jvmA2 GLU 50 HB2 -0.01 0.05 0.14 -0.04 2.09 2.23 2jvmA2 GLU 50 HB3 0.00 0.00 0.00 -0.04 1.99 1.96 2jvmA2 GLU 50 HG2 -0.00 -0.13 0.00 -0.04 2.34 2.17 2jvmA2 GLU 50 HG3 -0.04 0.06 -0.18 -0.04 2.34 2.14 2jvmA2 THR 51 H -0.03 0.24 -0.34 -0.55 8.28 7.60 2jvmA2 THR 51 HA -0.13 0.23 0.96 -0.75 4.39 4.70 2jvmA2 THR 51 HB -0.27 0.01 0.20 -0.04 4.32 4.21 2jvmA2 THR 51 HG23 -0.71 -0.01 0.03 -0.04 1.22 0.49 2jvmA2 GLY 52 H -0.09 0.51 0.23 -0.55 8.43 8.52 2jvmA2 GLY 52 HA2 0.05 0.00 0.34 -0.51 4.01 3.89 2jvmA2 GLY 52 HA3 -0.49 0.21 0.81 -0.51 4.01 4.03 2jvmA2 PHE 53 H -0.42 0.19 -0.12 -0.55 8.34 7.43 2jvmA2 PHE 53 HA 0.01 0.16 0.78 -0.75 4.62 4.81 2jvmA2 PHE 53 HB2 -0.02 0.08 0.13 -0.04 3.15 3.31 2jvmA2 PHE 53 HB3 -0.14 -0.01 -0.05 -0.04 3.06 2.81 2jvmA2 PHE 53 HD2 -0.20 -0.00 -0.24 -0.04 7.28 6.80 2jvmA2 PHE 53 HE2 -0.07 0.02 -0.06 -0.04 7.38 7.24 2jvmA2 PHE 53 HZ -0.04 0.00 -0.03 -0.04 7.32 7.21 2jvmA2 VAL 54 H 0.26 0.59 0.36 -0.55 8.24 8.89 2jvmA2 VAL 54 HA 0.01 0.10 0.75 -0.75 4.13 4.24 2jvmA2 VAL 54 HB 0.01 0.05 -0.11 -0.04 2.12 2.03 2jvmA2 VAL 54 HG13 0.10 -0.01 -0.17 -0.04 0.97 0.85 2jvmA2 VAL 54 HG23 0.04 0.04 0.09 -0.04 0.95 1.08 2jvmA2 GLU 55 H 0.10 0.20 0.23 -0.55 8.60 8.58 2jvmA2 GLU 55 HA 0.21 0.30 1.04 -0.75 4.29 5.09 2jvmA2 GLU 55 HB2 0.10 -0.02 0.03 -0.04 2.09 2.16 2jvmA2 GLU 55 HB3 0.11 0.10 0.03 -0.04 1.99 2.19 2jvmA2 GLU 55 HG2 0.14 -0.03 -0.08 -0.04 2.34 2.33 2jvmA2 GLU 55 HG3 0.19 -0.09 -0.20 -0.04 2.34 2.20 2jvmA2 CYS 56 H 0.17 0.42 0.30 -0.55 8.50 8.85 2jvmA2 CYS 56 HA 0.10 0.09 0.63 -0.75 4.58 4.65 2jvmA2 CYS 56 HB2 0.19 0.02 0.09 -0.04 2.97 3.23 2jvmA2 CYS 56 HB3 0.18 0.19 0.23 -0.04 2.97 3.53 2jvmA2 GLY 57 H 0.11 0.12 0.21 -0.55 8.43 8.33 2jvmA2 GLY 57 HA2 0.02 0.22 0.72 -0.51 4.01 4.46 2jvmA2 GLY 57 HA3 -0.01 0.05 0.33 -0.51 4.01 3.87 2jvmA2 TYR 58 H 0.21 -0.03 0.01 -0.55 8.29 7.93 2jvmA2 TYR 58 HA -0.03 0.19 0.60 -0.75 4.56 4.56 2jvmA2 TYR 58 HB2 -0.39 -0.08 0.03 -0.04 3.06 2.58 2jvmA2 TYR 58 HB3 -0.26 0.07 -0.06 -0.04 2.98 2.68 2jvmA2 TYR 58 HD2 -0.10 -0.04 0.01 -0.04 7.15 6.98 2jvmA2 TYR 58 HE2 -0.04 0.01 -0.01 -0.04 6.85 6.76 2jvmA2 CYS 59 H 0.14 0.04 -0.34 -0.55 8.50 7.79 2jvmA2 CYS 59 HA 0.12 0.17 0.57 -0.75 4.58 4.68 2jvmA2 CYS 59 HB2 0.14 -0.05 -0.00 -0.04 2.97 3.02 2jvmA2 CYS 59 HB3 0.29 0.27 -0.16 -0.04 2.97 3.32 2jvmA2 ASP 60 H 0.07 0.17 0.04 -0.55 8.40 8.13 2jvmA2 ASP 60 HA 0.06 0.21 0.41 -0.75 4.63 4.56 2jvmA2 ASP 60 HB2 0.03 -0.04 0.11 -0.04 2.71 2.78 2jvmA2 ASP 60 HB3 0.03 0.01 0.20 -0.04 2.70 2.90 2jvmA2 ARG 61 H 0.11 0.24 -0.93 -0.55 8.46 7.33 2jvmA2 ARG 61 HA -0.02 0.26 0.79 -0.75 4.34 4.62 2jvmA2 ARG 61 HB2 0.08 -0.06 -0.03 -0.04 1.90 1.85 2jvmA2 ARG 61 HB3 0.16 -0.06 -0.03 -0.04 1.80 1.83 2jvmA2 ARG 61 HG2 -0.35 0.05 -0.10 -0.04 1.67 1.23 2jvmA2 ARG 61 HG3 -0.09 -0.00 0.00 -0.04 1.67 1.54 2jvmA2 ARG 61 HD2 0.02 0.14 0.00 -0.04 3.22 3.34 2jvmA2 ARG 61 HD3 -0.03 -0.08 -0.08 -0.04 3.22 2.99 2jvmA2 ARG 62 H -0.11 0.55 0.42 -0.55 8.46 8.77 2jvmA2 ARG 62 HA 0.11 0.20 1.02 -0.75 4.34 4.92 2jvmA2 ARG 62 HB2 0.02 0.04 -0.02 -0.04 1.90 1.89 2jvmA2 ARG 62 HB3 -0.04 -0.04 0.14 -0.04 1.80 1.82 2jvmA2 ARG 62 HG2 0.03 -0.03 -0.32 -0.04 1.67 1.31 2jvmA2 ARG 62 HG3 0.13 0.01 -0.10 -0.04 1.67 1.66 2jvmA2 ARG 62 HD2 -0.05 -0.02 -0.09 -0.04 3.22 3.02 2jvmA2 ARG 62 HD3 -0.12 0.00 -0.12 -0.04 3.22 2.94 2jvmA2 TYR 63 H 0.28 0.79 0.40 -0.55 8.29 9.20 2jvmA2 TYR 63 HA 0.04 0.23 1.14 -0.75 4.56 5.23 2jvmA2 TYR 63 HB2 0.08 0.03 0.15 -0.04 3.06 3.28 2jvmA2 TYR 63 HB3 0.06 -0.01 -0.05 -0.04 2.98 2.94 2jvmA2 TYR 63 HD2 0.05 0.07 -0.16 -0.04 7.15 7.07 2jvmA2 TYR 63 HE2 0.04 -0.00 -0.15 -0.04 6.85 6.70 2jvmA2 ILE 64 H 0.08 0.84 0.37 -0.55 8.25 8.99 2jvmA2 ILE 64 HA 0.17 0.13 1.02 -0.75 4.18 4.74 2jvmA2 ILE 64 HB 0.04 -0.01 0.02 -0.04 1.89 1.90 2jvmA2 ILE 64 HG12 0.00 -0.06 -0.30 -0.04 1.49 1.09 2jvmA2 ILE 64 HG13 -0.04 0.02 -0.13 -0.04 1.21 1.02 2jvmA2 ILE 64 HG23 0.10 0.06 -0.16 -0.04 0.93 0.89 2jvmA2 ILE 64 HD13 -0.09 0.03 -0.14 -0.04 0.88 0.63 2jvmA2 HIS 65 H 0.28 0.34 0.28 -0.55 8.41 8.77 2jvmA2 HIS 65 HA 0.03 0.29 0.72 -0.75 4.63 4.91 2jvmA2 HIS 65 HB2 0.14 0.16 0.18 -0.04 3.26 3.70 2jvmA2 HIS 65 HB3 0.46 -0.07 0.16 -0.04 3.20 3.70 2jvmA2 HIS 65 HD2 -0.44 0.07 -0.17 -0.04 6.97 6.38 2jvmA2 HIS 65 HE1 -0.14 0.02 0.02 -0.04 7.75 7.61 2jvmA2 GLU 66 H -0.61 0.60 0.31 -0.55 8.60 8.36 2jvmA2 GLU 66 HA -0.07 0.13 0.28 -0.75 4.29 3.87 2jvmA2 GLU 66 HB2 -0.11 0.04 -0.10 -0.04 2.09 1.87 2jvmA2 GLU 66 HB3 -0.20 0.03 -0.04 -0.04 1.99 1.74 2jvmA2 GLU 66 HG2 -0.72 0.08 0.18 -0.04 2.34 1.85 2jvmA2 GLU 66 HG3 -0.27 -0.05 -0.03 -0.04 2.34 1.95 2jvmA2 SER 67 H 0.22 0.10 -0.39 -0.55 8.46 7.85 2jvmA2 SER 67 HA -0.02 0.07 0.33 -0.75 4.49 4.11 2jvmA2 SER 67 HB2 0.15 -0.01 0.05 -0.04 3.95 4.11 2jvmA2 SER 67 HB3 -0.01 0.03 -0.02 -0.04 3.93 3.89 2jvmA2 PHE 68 H 0.28 0.45 -0.36 -0.55 8.34 8.16 2jvmA2 PHE 68 HA 0.05 0.18 0.84 -0.75 4.62 4.94 2jvmA2 PHE 68 HB2 0.10 0.08 0.08 -0.04 3.15 3.37 2jvmA2 PHE 68 HB3 0.04 -0.02 0.09 -0.04 3.06 3.13 2jvmA2 PHE 68 HD2 0.13 -0.03 0.04 -0.04 7.28 7.38 2jvmA2 PHE 68 HE2 0.08 -0.01 0.01 -0.04 7.38 7.41 2jvmA2 PHE 68 HZ 0.09 0.01 -0.05 -0.04 7.32 7.33 2jvmA2 ALA 69 H 0.10 0.21 -0.34 -0.55 8.40 7.82 2jvmA2 ALA 69 HA 0.05 0.15 0.64 -0.75 4.34 4.42 2jvmA2 ALA 69 HB3 0.02 -0.01 0.02 -0.04 1.41 1.40 2jvmA2 ALA 70 H 0.03 0.31 -0.45 -0.55 8.40 7.75 2jvmA2 ALA 70 HA 0.00 -0.01 0.22 -0.75 4.34 3.80 2jvmA2 ALA 70 HB3 -0.00 0.04 -0.01 -0.04 1.41 1.39 2jvmA2 ALA 71 H -0.00 -0.00 -0.67 -0.55 8.40 7.18 2jvmA2 ALA 71 HA -0.02 0.02 0.20 -0.75 4.34 3.79 2jvmA2 ALA 71 HB3 -0.01 0.02 -0.00 -0.04 1.41 1.38 2jvmA2 LYS 72 H -0.01 0.14 0.13 -0.55 8.42 8.12 2jvmA2 LYS 72 HA -0.02 0.22 0.86 -0.75 4.32 4.63 2jvmA2 LYS 72 HB2 -0.04 -0.01 -0.19 -0.04 1.87 1.59 2jvmA2 LYS 72 HB3 -0.01 -0.00 -0.04 -0.04 1.79 1.69 2jvmA2 LYS 72 HG2 -0.01 0.13 0.04 -0.04 1.46 1.58 2jvmA2 LYS 72 HG3 -0.03 0.00 0.10 -0.04 1.46 1.49 2jvmA2 LYS 72 HD2 -0.03 -0.01 0.01 -0.04 1.69 1.62 2jvmA2 LYS 72 HD3 -0.05 -0.04 -0.03 -0.04 1.68 1.52 2jvmA2 LYS 72 HE2 -0.02 -0.03 -0.05 -0.04 2.99 2.85 2jvmA2 LYS 72 HE3 -0.01 0.08 -0.01 -0.04 2.99 3.00 2jvmA2 LEU 73 H -0.01 0.10 0.12 -0.55 8.37 8.03 2jvmA2 LEU 73 HA 0.01 0.05 0.40 -0.75 4.35 4.05 2jvmA2 LEU 73 HB2 -0.01 -0.02 0.06 -0.04 1.64 1.63 2jvmA2 LEU 73 HB3 -0.00 0.05 -0.03 -0.04 1.64 1.62 2jvmA2 LEU 73 HG -0.02 -0.02 0.09 -0.04 1.64 1.66 2jvmA2 LEU 73 HD13 -0.04 0.00 0.01 -0.04 0.93 0.86 2jvmA2 LEU 73 HD23 -0.01 0.02 -0.01 -0.04 0.89 0.84 2jvmA2 GLU 74 H 0.03 0.12 0.17 -0.55 8.60 8.38 2jvmA2 GLU 74 HA 0.08 0.10 0.61 -0.75 4.29 4.32 2jvmA2 GLU 74 HB2 0.05 -0.02 0.21 -0.04 2.09 2.29 2jvmA2 GLU 74 HB3 0.07 -0.01 0.04 -0.04 1.99 2.05 2jvmA2 GLU 74 HG2 0.04 0.02 0.01 -0.04 2.34 2.37 2jvmA2 GLU 74 HG3 0.03 0.05 0.10 -0.04 2.34 2.48 2jvmA2 HIS 75 H 0.08 0.28 0.12 -0.55 8.41 8.35 2jvmA2 HIS 75 HA -0.00 0.11 0.70 -0.75 4.63 4.69 2jvmA2 HIS 75 HB2 -0.04 0.03 -0.24 -0.04 3.26 2.97 2jvmA2 HIS 75 HB3 -0.09 -0.01 0.03 -0.04 3.20 3.09 2jvmA2 HIS 75 HD2 -0.10 -0.03 -0.12 -0.04 6.97 6.67 2jvmA2 HIS 75 HE1 -0.14 -0.02 -0.01 -0.04 7.75 7.54 2jvmA2 HIS 76 H -0.19 0.27 0.13 -0.55 8.41 8.07 2jvmA2 HIS 76 HA -0.13 0.13 0.51 -0.75 4.63 4.39 2jvmA2 HIS 76 HB2 -0.01 -0.03 -0.08 -0.04 3.26 3.10 2jvmA2 HIS 76 HB3 0.01 0.04 0.11 -0.04 3.20 3.31 2jvmA2 HIS 76 HD2 0.04 -0.04 0.11 -0.04 6.97 7.03 2jvmA2 HIS 76 HE1 0.03 -0.02 0.00 -0.04 7.75 7.71 2jvmA2 HIS 77 H 0.24 0.15 0.16 -0.55 8.41 8.42 2jvmA2 HIS 77 HA -0.18 0.19 0.90 -0.75 4.63 4.78 2jvmA2 HIS 77 HB2 0.00 -0.01 0.11 -0.04 3.26 3.32 2jvmA2 HIS 77 HB3 -0.03 0.02 0.01 -0.04 3.20 3.16 2jvmA2 HIS 77 HD2 -0.06 -0.03 -0.05 -0.04 6.97 6.79 2jvmA2 HIS 77 HE1 0.01 0.00 -0.03 -0.04 7.75 7.69 2jvmA2 HIS 78 H -0.26 0.27 0.22 -0.55 8.41 8.08 2jvmA2 HIS 78 HA -0.08 0.13 0.71 -0.75 4.63 4.63 2jvmA2 HIS 78 HB2 -0.04 0.03 0.02 -0.04 3.26 3.23 2jvmA2 HIS 78 HB3 -0.03 0.07 -0.24 -0.04 3.20 2.96 2jvmA2 HIS 78 HD2 0.03 -0.03 -0.27 -0.04 6.97 6.65 2jvmA2 HIS 78 HE1 -0.02 0.02 -0.01 -0.04 7.75 7.70 2jvmA2 HIS 79 H -0.17 0.31 0.20 -0.55 8.41 8.21 2jvmA2 HIS 79 HA 0.01 0.13 0.55 -0.75 4.63 4.56 2jvmA2 HIS 79 HB2 -0.20 -0.09 0.12 -0.04 3.26 3.05 2jvmA2 HIS 79 HB3 -0.07 0.10 -0.11 -0.04 3.20 3.08 2jvmA2 HIS 79 HD2 -0.04 0.02 -0.33 -0.04 6.97 6.57 2jvmA2 HIS 79 HE1 -0.01 0.01 -0.06 -0.04 7.75 7.65 2jvmA2 HIS 80 H -0.32 0.13 0.06 -0.55 8.41 7.73 2jvmA2 HIS 80 HA 0.08 0.24 0.66 -0.75 4.63 4.86 2jvmA2 HIS 80 HB2 0.06 0.04 0.07 -0.04 3.26 3.39 2jvmA2 HIS 80 HB3 0.06 0.03 -0.00 -0.04 3.20 3.25 2jvmA2 HIS 80 HD2 0.08 0.02 0.01 -0.04 6.97 7.03 2jvmA2 HIS 80 HE1 0.03 0.01 0.02 -0.04 7.75 7.77