============================================================================= 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 0.747 12.577 1.363 -99.200 -91.000 TRP6 27 1.020 0.210 12.988 -0.899 -99.200 -91.000 HIS 40 0.900 2.386 -7.110 -3.760 -99.200 -91.000 TRP 44 1.040 4.933 -1.394 4.782 -99.200 -91.000 TRP6 44 1.020 3.282 -0.131 5.887 -99.200 -91.000 HIS 49 0.900 4.173 13.901 -0.446 -99.200 -91.000 PHE 53 1.000 -1.424 10.070 -10.710 -99.200 -91.000 TYR 58 0.840 6.441 -6.753 -5.686 -99.200 -91.000 TYR 63 0.840 -2.677 0.983 -3.223 -99.200 -91.000 HIS 65 0.900 -5.025 13.231 -1.313 -99.200 -91.000 PHE 68 1.000 -4.750 14.860 -7.142 -99.200 -91.000 HIS 75 0.900 -20.195 12.311 4.849 -99.200 -91.000 HIS 76 0.900 -12.137 16.678 2.266 -99.200 -91.000 HIS 77 0.900 -20.145 21.020 4.178 -99.200 -91.000 HIS 78 0.900 -15.864 17.875 10.450 -99.200 -91.000 HIS 79 0.900 -11.596 21.323 9.874 -99.200 -91.000 HIS 80 0.900 -13.916 25.850 1.452 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jvmA7 MET 1 HA 0.01 -0.14 0.17 -0.75 4.52 3.81 2jvmA7 MET 1 HB2 0.01 -0.02 0.04 -0.04 2.15 2.14 2jvmA7 MET 1 HB3 0.01 0.01 0.02 -0.04 2.03 2.03 2jvmA7 MET 1 HG2 0.01 -0.00 -0.03 -0.04 2.63 2.56 2jvmA7 MET 1 HG3 0.01 0.03 -0.21 -0.04 2.56 2.35 2jvmA7 MET 1 HE3 0.01 0.01 -0.00 -0.04 2.10 2.07 2jvmA7 ARG 2 H 0.01 0.02 0.02 -0.55 8.46 7.96 2jvmA7 ARG 2 HA 0.01 -0.07 0.37 -0.75 4.34 3.88 2jvmA7 ARG 2 HB2 0.01 -0.06 -0.09 -0.04 1.90 1.71 2jvmA7 ARG 2 HB3 0.01 0.30 0.26 -0.04 1.80 2.33 2jvmA7 ARG 2 HG2 0.01 -0.02 -0.19 -0.04 1.67 1.43 2jvmA7 ARG 2 HG3 0.01 -0.03 -0.08 -0.04 1.67 1.52 2jvmA7 ARG 2 HD2 0.00 -0.02 -0.05 -0.04 3.22 3.11 2jvmA7 ARG 2 HD3 0.01 -0.03 -0.04 -0.04 3.22 3.12 2jvmA7 ARG 3 H 0.01 0.12 0.06 -0.55 8.46 8.09 2jvmA7 ARG 3 HA 0.01 0.22 0.86 -0.75 4.34 4.67 2jvmA7 ARG 3 HB2 0.01 -0.04 0.13 -0.04 1.90 1.95 2jvmA7 ARG 3 HB3 0.00 0.01 -0.03 -0.04 1.80 1.75 2jvmA7 ARG 3 HG2 0.01 0.10 -0.12 -0.04 1.67 1.61 2jvmA7 ARG 3 HG3 0.01 -0.08 -0.39 -0.04 1.67 1.17 2jvmA7 ARG 3 HD2 0.01 -0.01 -0.04 -0.04 3.22 3.13 2jvmA7 ARG 3 HD3 0.01 0.04 -0.07 -0.04 3.22 3.15 2jvmA7 GLN 4 H 0.00 0.22 -0.01 -0.55 8.47 8.14 2jvmA7 GLN 4 HA 0.00 0.22 0.88 -0.75 4.36 4.71 2jvmA7 GLN 4 HB2 0.00 -0.04 -0.05 -0.04 2.15 2.03 2jvmA7 GLN 4 HB3 0.00 -0.02 0.10 -0.04 2.02 2.06 2jvmA7 GLN 4 HG2 0.00 0.15 -0.26 -0.04 2.40 2.25 2jvmA7 GLN 4 HG3 0.00 -0.01 -0.02 -0.04 2.39 2.33 2jvmA7 GLN 4 HE21 0.00 0.14 -0.10 -0.04 6.97 6.97 2jvmA7 GLN 4 HE22 0.00 -0.06 -0.06 -0.04 7.69 7.52 2jvmA7 PRO 5 HA 0.00 0.08 0.63 -0.51 4.44 4.64 2jvmA7 PRO 5 HB2 0.00 0.01 -0.02 -0.04 2.28 2.23 2jvmA7 PRO 5 HB3 0.00 0.01 0.03 -0.04 2.02 2.02 2jvmA7 PRO 5 HG2 0.00 0.02 0.04 -0.04 2.03 2.05 2jvmA7 PRO 5 HG3 0.00 0.04 0.02 -0.04 2.03 2.05 2jvmA7 PRO 5 HD2 0.00 0.08 0.24 -0.04 3.68 3.96 2jvmA7 PRO 5 HD3 0.00 0.47 0.25 -0.04 3.65 4.33 2jvmA7 LYS 6 H 0.00 0.08 0.11 -0.55 8.42 8.06 2jvmA7 LYS 6 HA 0.00 -0.04 0.38 -0.75 4.32 3.90 2jvmA7 LYS 6 HB2 0.00 0.13 -0.17 -0.04 1.87 1.79 2jvmA7 LYS 6 HB3 0.00 -0.01 0.06 -0.04 1.79 1.81 2jvmA7 LYS 6 HG2 0.00 0.00 0.04 -0.04 1.46 1.46 2jvmA7 LYS 6 HG3 0.00 -0.04 -0.04 -0.04 1.46 1.33 2jvmA7 LYS 6 HD2 0.00 0.02 -0.04 -0.04 1.69 1.63 2jvmA7 LYS 6 HD3 0.00 0.00 -0.01 -0.04 1.68 1.63 2jvmA7 LYS 6 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 2jvmA7 LYS 6 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 2jvmA7 THR 7 H 0.00 0.19 0.05 -0.55 8.28 7.97 2jvmA7 THR 7 HA 0.00 0.04 0.36 -0.75 4.39 4.04 2jvmA7 THR 7 HB 0.00 0.27 -0.16 -0.04 4.32 4.39 2jvmA7 THR 7 HG23 0.00 -0.02 -0.22 -0.04 1.22 0.94 2jvmA7 ARG 8 H 0.00 0.22 0.04 -0.55 8.46 8.16 2jvmA7 ARG 8 HA -0.00 0.22 0.98 -0.75 4.34 4.78 2jvmA7 ARG 8 HB2 -0.00 0.01 -0.11 -0.04 1.90 1.75 2jvmA7 ARG 8 HB3 -0.00 -0.00 0.13 -0.04 1.80 1.89 2jvmA7 ARG 8 HG2 -0.00 -0.06 -0.32 -0.04 1.67 1.25 2jvmA7 ARG 8 HG3 -0.00 0.05 -0.07 -0.04 1.67 1.61 2jvmA7 ARG 8 HD2 -0.00 -0.01 -0.03 -0.04 3.22 3.13 2jvmA7 ARG 8 HD3 -0.00 0.01 -0.07 -0.04 3.22 3.12 2jvmA7 GLN 9 H -0.00 0.25 -0.02 -0.55 8.47 8.16 2jvmA7 GLN 9 HA -0.00 0.14 0.84 -0.75 4.36 4.58 2jvmA7 GLN 9 HB2 -0.00 0.01 0.05 -0.04 2.15 2.16 2jvmA7 GLN 9 HB3 -0.00 0.01 0.17 -0.04 2.02 2.16 2jvmA7 GLN 9 HG2 -0.00 0.01 -0.00 -0.04 2.40 2.37 2jvmA7 GLN 9 HG3 -0.00 0.01 -0.02 -0.04 2.39 2.34 2jvmA7 GLN 9 HE21 -0.00 0.01 -0.07 -0.04 6.97 6.87 2jvmA7 GLN 9 HE22 -0.00 -0.01 -0.18 -0.04 7.69 7.45 2jvmA7 GLU 10 H -0.00 0.27 -0.05 -0.55 8.60 8.26 2jvmA7 GLU 10 HA -0.00 0.06 0.34 -0.75 4.29 3.93 2jvmA7 GLU 10 HB2 -0.00 0.01 -0.04 -0.04 2.09 2.01 2jvmA7 GLU 10 HB3 -0.00 0.01 0.01 -0.04 1.99 1.97 2jvmA7 GLU 10 HG2 -0.00 0.05 0.12 -0.04 2.34 2.47 2jvmA7 GLU 10 HG3 -0.00 -0.02 0.15 -0.04 2.34 2.43 2jvmA7 SER 11 H -0.00 0.30 0.22 -0.55 8.46 8.44 2jvmA7 SER 11 HA -0.00 0.10 0.91 -0.75 4.49 4.74 2jvmA7 SER 11 HB2 -0.00 0.05 0.01 -0.04 3.95 3.96 2jvmA7 SER 11 HB3 -0.00 0.05 0.08 -0.04 3.93 4.02 2jvmA7 ALA 12 H -0.00 0.20 0.05 -0.55 8.40 8.10 2jvmA7 ALA 12 HA -0.00 0.08 0.32 -0.75 4.34 3.99 2jvmA7 ALA 12 HB3 -0.00 0.01 0.06 -0.04 1.41 1.44 2jvmA7 ARG 13 H -0.00 0.05 -0.17 -0.55 8.46 7.78 2jvmA7 ARG 13 HA -0.00 0.04 0.66 -0.75 4.34 4.28 2jvmA7 ARG 13 HB2 -0.00 -0.03 0.08 -0.04 1.90 1.91 2jvmA7 ARG 13 HB3 -0.01 0.00 0.14 -0.04 1.80 1.89 2jvmA7 ARG 13 HG2 -0.01 -0.02 0.01 -0.04 1.67 1.61 2jvmA7 ARG 13 HG3 -0.01 0.11 -0.20 -0.04 1.67 1.54 2jvmA7 ARG 13 HD2 -0.01 -0.11 0.08 -0.04 3.22 3.15 2jvmA7 ARG 13 HD3 -0.01 -0.05 0.02 -0.04 3.22 3.15 2jvmA7 MET 14 H -0.00 0.21 0.24 -0.55 8.47 8.37 2jvmA7 MET 14 HA -0.00 0.20 0.72 -0.75 4.52 4.68 2jvmA7 MET 14 HB2 -0.00 -0.03 0.08 -0.04 2.15 2.16 2jvmA7 MET 14 HB3 -0.00 0.12 -0.00 -0.04 2.03 2.10 2jvmA7 MET 14 HG2 -0.00 0.03 0.13 -0.04 2.63 2.75 2jvmA7 MET 14 HG3 -0.00 -0.02 -0.17 -0.04 2.56 2.32 2jvmA7 MET 14 HE3 -0.00 0.02 0.03 -0.04 2.10 2.10 2jvmA7 SER 15 H -0.01 -0.03 0.06 -0.55 8.46 7.94 2jvmA7 SER 15 HA -0.01 0.10 0.69 -0.75 4.49 4.52 2jvmA7 SER 15 HB2 -0.01 -0.02 0.11 -0.04 3.95 4.00 2jvmA7 SER 15 HB3 -0.01 -0.02 0.14 -0.04 3.93 3.99 2jvmA7 ILE 16 H -0.01 0.19 0.19 -0.55 8.25 8.07 2jvmA7 ILE 16 HA -0.01 0.15 0.75 -0.75 4.18 4.32 2jvmA7 ILE 16 HB -0.01 -0.03 -0.08 -0.04 1.89 1.73 2jvmA7 ILE 16 HG12 -0.01 0.02 0.03 -0.04 1.49 1.49 2jvmA7 ILE 16 HG13 -0.01 0.14 0.16 -0.04 1.21 1.46 2jvmA7 ILE 16 HG23 -0.01 0.02 -0.12 -0.04 0.93 0.78 2jvmA7 ILE 16 HD13 -0.01 -0.02 0.10 -0.04 0.88 0.91 2jvmA7 GLU 17 H -0.01 0.23 0.03 -0.55 8.60 8.30 2jvmA7 GLU 17 HA -0.01 0.12 0.66 -0.75 4.29 4.30 2jvmA7 GLU 17 HB2 -0.01 0.05 -0.20 -0.04 2.09 1.89 2jvmA7 GLU 17 HB3 -0.01 -0.01 0.12 -0.04 1.99 2.05 2jvmA7 GLU 17 HG2 -0.01 -0.02 -0.03 -0.04 2.34 2.24 2jvmA7 GLU 17 HG3 -0.01 -0.01 -0.16 -0.04 2.34 2.11 2jvmA7 ALA 18 H -0.02 0.24 0.01 -0.55 8.40 8.08 2jvmA7 ALA 18 HA -0.02 0.22 0.88 -0.75 4.34 4.66 2jvmA7 ALA 18 HB3 -0.02 0.02 -0.01 -0.04 1.41 1.36 2jvmA7 PRO 19 HA -0.03 0.17 0.62 -0.51 4.44 4.69 2jvmA7 PRO 19 HB2 -0.04 0.01 0.17 -0.04 2.28 2.38 2jvmA7 PRO 19 HB3 -0.03 0.03 0.12 -0.04 2.02 2.10 2jvmA7 PRO 19 HG2 -0.03 0.02 0.03 -0.04 2.03 2.01 2jvmA7 PRO 19 HG3 -0.02 0.03 -0.01 -0.04 2.03 1.98 2jvmA7 PRO 19 HD2 -0.03 0.11 0.08 -0.04 3.68 3.80 2jvmA7 PRO 19 HD3 -0.02 0.17 0.02 -0.04 3.65 3.78 2jvmA7 GLU 20 H -0.03 0.18 -0.93 -0.55 8.60 7.27 2jvmA7 GLU 20 HA -0.06 0.06 0.50 -0.75 4.29 4.04 2jvmA7 GLU 20 HB2 -0.03 -0.03 -0.01 -0.04 2.09 1.98 2jvmA7 GLU 20 HB3 -0.04 0.04 -0.01 -0.04 1.99 1.94 2jvmA7 GLU 20 HG2 -0.05 0.06 -0.18 -0.04 2.34 2.12 2jvmA7 GLU 20 HG3 -0.05 -0.03 0.06 -0.04 2.34 2.28 2jvmA7 THR 21 H -0.08 0.05 0.13 -0.55 8.28 7.83 2jvmA7 THR 21 HA -0.10 0.06 0.47 -0.75 4.39 4.06 2jvmA7 THR 21 HB -0.05 0.31 -0.05 -0.04 4.32 4.49 2jvmA7 THR 21 HG23 -0.04 -0.02 -0.21 -0.04 1.22 0.91 2jvmA7 VAL 22 H -0.17 0.42 0.30 -0.55 8.24 8.25 2jvmA7 VAL 22 HA -0.09 0.21 0.94 -0.75 4.13 4.44 2jvmA7 VAL 22 HB -0.50 -0.09 0.12 -0.04 2.12 1.60 2jvmA7 VAL 22 HG13 0.01 0.01 -0.13 -0.04 0.97 0.82 2jvmA7 VAL 22 HG23 -0.37 0.01 -0.09 -0.04 0.95 0.46 2jvmA7 VAL 23 H -0.03 0.21 0.14 -0.55 8.24 8.01 2jvmA7 VAL 23 HA -0.01 0.28 0.74 -0.75 4.13 4.39 2jvmA7 VAL 23 HB -0.03 -0.03 0.12 -0.04 2.12 2.14 2jvmA7 VAL 23 HG13 -0.06 -0.00 -0.15 -0.04 0.97 0.72 2jvmA7 VAL 23 HG23 -0.02 0.03 -0.05 -0.04 0.95 0.87 2jvmA7 VAL 24 H -0.03 0.76 0.41 -0.55 8.24 8.83 2jvmA7 VAL 24 HA -0.04 0.17 0.90 -0.75 4.13 4.41 2jvmA7 VAL 24 HB -0.04 -0.18 0.06 -0.04 2.12 1.92 2jvmA7 VAL 24 HG13 0.11 0.01 -0.28 -0.04 0.97 0.77 2jvmA7 VAL 24 HG23 0.00 0.04 -0.17 -0.04 0.95 0.78 2jvmA7 SER 25 H -0.10 0.22 0.15 -0.55 8.46 8.18 2jvmA7 SER 25 HA -0.38 0.12 0.94 -0.75 4.49 4.41 2jvmA7 SER 25 HB2 -0.14 0.01 0.03 -0.04 3.95 3.81 2jvmA7 SER 25 HB3 -0.07 0.04 0.10 -0.04 3.93 3.95 2jvmA7 THR 26 H -0.15 0.07 -0.14 -0.55 8.28 7.51 2jvmA7 THR 26 HA -0.15 0.23 0.91 -0.75 4.39 4.63 2jvmA7 THR 26 HB -0.01 0.04 -0.01 -0.04 4.32 4.30 2jvmA7 THR 26 HG23 -0.02 -0.02 -0.09 -0.04 1.22 1.05 2jvmA7 TRP 27 H 0.11 0.17 0.14 -0.55 7.97 7.85 2jvmA7 TRP 27 HA -0.06 0.19 0.66 -0.75 4.62 4.66 2jvmA7 TRP 27 HB2 0.01 0.00 0.08 -0.04 3.23 3.28 2jvmA7 TRP 27 HB3 -0.13 0.05 0.12 -0.04 3.23 3.23 2jvmA7 TRP 27 HD1 0.03 0.00 0.01 -0.04 7.22 7.22 2jvmA7 TRP 27 HE1 -0.01 0.02 -0.03 -0.04 10.20 10.14 2jvmA7 TRP 27 HE3 -0.32 -0.00 -0.12 -0.04 7.59 7.11 2jvmA7 TRP 27 HZ2 -0.23 0.01 -0.02 -0.04 7.44 7.16 2jvmA7 TRP 27 HZ3 -0.26 0.04 -0.18 -0.04 7.13 6.68 2jvmA7 TRP 27 HH2 -0.26 0.08 -0.02 -0.04 7.19 6.95 2jvmA7 LYS 28 H 0.16 0.04 -0.07 -0.55 8.42 7.99 2jvmA7 LYS 28 HA 0.15 0.29 1.02 -0.75 4.32 5.02 2jvmA7 LYS 28 HB2 0.20 -0.08 0.09 -0.04 1.87 2.04 2jvmA7 LYS 28 HB3 0.31 0.05 -0.05 -0.04 1.79 2.05 2jvmA7 LYS 28 HG2 0.16 0.10 0.05 -0.04 1.46 1.74 2jvmA7 LYS 28 HG3 0.18 -0.08 -0.19 -0.04 1.46 1.32 2jvmA7 LYS 28 HD2 0.08 -0.03 -0.05 -0.04 1.69 1.65 2jvmA7 LYS 28 HD3 0.12 0.02 -0.09 -0.04 1.68 1.69 2jvmA7 LYS 28 HE2 0.08 0.02 -0.09 -0.04 2.99 2.96 2jvmA7 LYS 28 HE3 0.07 -0.02 -0.05 -0.04 2.99 2.94 2jvmA7 VAL 29 H 0.01 0.48 0.07 -0.55 8.24 8.25 2jvmA7 VAL 29 HA -0.12 0.17 0.91 -0.75 4.13 4.33 2jvmA7 VAL 29 HB -0.68 0.07 -0.17 -0.04 2.12 1.29 2jvmA7 VAL 29 HG13 -0.12 0.00 -0.31 -0.04 0.97 0.50 2jvmA7 VAL 29 HG23 -0.50 -0.02 -0.15 -0.04 0.95 0.24 2jvmA7 ALA 30 H -0.40 0.18 0.10 -0.55 8.40 7.74 2jvmA7 ALA 30 HA -0.84 0.23 0.99 -0.75 4.34 3.97 2jvmA7 ALA 30 HB3 -1.45 0.00 0.04 -0.04 1.41 -0.04 2jvmA7 CYS 31 H -0.30 0.65 0.34 -0.55 8.50 8.64 2jvmA7 CYS 31 HA -0.01 0.14 0.69 -0.75 4.58 4.63 2jvmA7 CYS 31 HB2 -0.05 0.02 -0.02 -0.04 2.97 2.87 2jvmA7 CYS 31 HB3 0.12 -0.00 0.06 -0.04 2.97 3.10 2jvmA7 ASP 32 H -0.05 0.20 0.11 -0.55 8.40 8.12 2jvmA7 ASP 32 HA -0.23 0.19 0.70 -0.75 4.63 4.53 2jvmA7 ASP 32 HB2 -0.14 0.03 -0.20 -0.04 2.71 2.36 2jvmA7 ASP 32 HB3 -0.11 0.08 -0.07 -0.04 2.70 2.56 2jvmA7 GLY 33 H -0.47 -0.03 -0.10 -0.55 8.43 7.29 2jvmA7 GLY 33 HA2 -0.51 -0.08 0.31 -0.51 4.01 3.21 2jvmA7 GLY 33 HA3 -0.40 0.10 0.68 -0.51 4.01 3.88 2jvmA7 GLY 34 H -0.10 0.48 0.35 -0.55 8.43 8.61 2jvmA7 GLY 34 HA2 -0.04 0.06 0.77 -0.51 4.01 4.29 2jvmA7 GLY 34 HA3 -0.04 -0.04 0.51 -0.51 4.01 3.93 2jvmA7 GLU 35 H -0.04 0.09 0.18 -0.55 8.60 8.29 2jvmA7 GLU 35 HA -0.04 0.19 0.71 -0.75 4.29 4.39 2jvmA7 GLU 35 HB2 -0.03 0.03 0.06 -0.04 2.09 2.11 2jvmA7 GLU 35 HB3 -0.03 -0.07 0.17 -0.04 1.99 2.02 2jvmA7 GLU 35 HG2 -0.03 0.05 0.01 -0.04 2.34 2.33 2jvmA7 GLU 35 HG3 -0.03 -0.05 0.02 -0.04 2.34 2.24 2jvmA7 GLY 36 H -0.03 0.12 0.11 -0.55 8.43 8.08 2jvmA7 GLY 36 HA2 -0.04 0.06 0.37 -0.51 4.01 3.88 2jvmA7 GLY 36 HA3 -0.03 0.05 0.34 -0.51 4.01 3.86 2jvmA7 ALA 37 H -0.05 0.21 0.17 -0.55 8.40 8.19 2jvmA7 ALA 37 HA -0.04 0.03 0.27 -0.75 4.34 3.85 2jvmA7 ALA 37 HB3 -0.02 0.05 0.06 -0.04 1.41 1.46 2jvmA7 LEU 38 H -0.05 0.53 -0.64 -0.55 8.37 7.66 2jvmA7 LEU 38 HA -0.02 0.20 0.89 -0.75 4.35 4.66 2jvmA7 LEU 38 HB2 -0.03 -0.18 0.09 -0.04 1.64 1.48 2jvmA7 LEU 38 HB3 -0.02 -0.02 0.06 -0.04 1.64 1.62 2jvmA7 LEU 38 HG -0.02 0.20 -0.33 -0.04 1.64 1.45 2jvmA7 LEU 38 HD13 -0.02 -0.03 -0.03 -0.04 0.93 0.81 2jvmA7 LEU 38 HD23 -0.01 0.04 -0.09 -0.04 0.89 0.78 2jvmA7 GLY 39 H -0.02 0.38 0.02 -0.55 8.43 8.26 2jvmA7 GLY 39 HA2 0.01 0.04 0.27 -0.51 4.01 3.82 2jvmA7 GLY 39 HA3 -0.10 -0.12 0.86 -0.51 4.01 4.14 2jvmA7 HIS 40 H -0.32 -0.01 0.07 -0.55 8.41 7.60 2jvmA7 HIS 40 HA 0.00 0.19 0.65 -0.75 4.63 4.72 2jvmA7 HIS 40 HB2 -0.28 0.09 0.06 -0.04 3.26 3.09 2jvmA7 HIS 40 HB3 0.10 -0.01 -0.01 -0.04 3.20 3.24 2jvmA7 HIS 40 HD2 0.06 0.02 -0.15 -0.04 6.97 6.85 2jvmA7 HIS 40 HE1 -0.20 0.02 -0.30 -0.04 7.75 7.23 2jvmA7 PRO 41 HA -0.03 0.05 0.45 -0.51 4.44 4.40 2jvmA7 PRO 41 HB2 0.01 0.09 -0.08 -0.04 2.28 2.27 2jvmA7 PRO 41 HB3 0.01 0.02 0.09 -0.04 2.02 2.10 2jvmA7 PRO 41 HG2 -0.00 0.02 -0.00 -0.04 2.03 2.00 2jvmA7 PRO 41 HG3 0.05 0.04 0.05 -0.04 2.03 2.13 2jvmA7 PRO 41 HD2 0.10 0.05 0.20 -0.04 3.68 3.99 2jvmA7 PRO 41 HD3 0.06 0.17 0.14 -0.04 3.65 3.97 2jvmA7 ARG 42 H -0.03 0.05 0.11 -0.55 8.46 8.04 2jvmA7 ARG 42 HA -0.11 0.30 0.40 -0.75 4.34 4.17 2jvmA7 ARG 42 HB2 -0.09 -0.02 0.10 -0.04 1.90 1.85 2jvmA7 ARG 42 HB3 -0.03 -0.05 0.12 -0.04 1.80 1.80 2jvmA7 ARG 42 HG2 -0.32 -0.05 -0.24 -0.04 1.67 1.01 2jvmA7 ARG 42 HG3 -0.30 0.14 -0.17 -0.04 1.67 1.30 2jvmA7 ARG 42 HD2 -0.05 -0.03 -0.05 -0.04 3.22 3.04 2jvmA7 ARG 42 HD3 -0.27 -0.02 -0.11 -0.04 3.22 2.79 2jvmA7 VAL 43 H -0.10 0.57 0.36 -0.55 8.24 8.53 2jvmA7 VAL 43 HA 0.04 0.17 0.91 -0.75 4.13 4.50 2jvmA7 VAL 43 HB -0.15 -0.09 -0.01 -0.04 2.12 1.83 2jvmA7 VAL 43 HG13 0.04 0.01 0.02 -0.04 0.97 1.01 2jvmA7 VAL 43 HG23 -0.36 0.09 -0.14 -0.04 0.95 0.49 2jvmA7 TRP 44 H 0.25 0.20 0.15 -0.55 7.97 8.03 2jvmA7 TRP 44 HA -0.03 0.18 1.01 -0.75 4.62 5.02 2jvmA7 TRP 44 HB2 -0.00 -0.01 0.13 -0.04 3.23 3.31 2jvmA7 TRP 44 HB3 -0.01 0.04 -0.06 -0.04 3.23 3.16 2jvmA7 TRP 44 HD1 -0.01 0.02 -0.10 -0.04 7.22 7.09 2jvmA7 TRP 44 HE1 -0.00 0.02 -0.11 -0.04 10.20 10.07 2jvmA7 TRP 44 HE3 -0.01 0.03 -0.24 -0.04 7.59 7.32 2jvmA7 TRP 44 HZ2 -0.00 0.01 -0.06 -0.04 7.44 7.34 2jvmA7 TRP 44 HZ3 -0.00 0.03 -0.11 -0.04 7.13 7.00 2jvmA7 TRP 44 HH2 -0.00 0.00 -0.04 -0.04 7.19 7.11 2jvmA7 LEU 45 H 0.01 0.80 0.36 -0.55 8.37 8.99 2jvmA7 LEU 45 HA 0.08 0.19 0.93 -0.75 4.35 4.79 2jvmA7 LEU 45 HB2 -0.10 0.00 0.03 -0.04 1.64 1.53 2jvmA7 LEU 45 HB3 0.02 0.02 0.05 -0.04 1.64 1.69 2jvmA7 LEU 45 HG -0.04 -0.03 -0.19 -0.04 1.64 1.34 2jvmA7 LEU 45 HD13 0.01 0.00 -0.09 -0.04 0.93 0.81 2jvmA7 LEU 45 HD23 0.06 0.04 -0.07 -0.04 0.89 0.87 2jvmA7 SER 46 H 0.07 0.21 0.19 -0.55 8.46 8.39 2jvmA7 SER 46 HA 0.13 0.24 1.12 -0.75 4.49 5.22 2jvmA7 SER 46 HB2 0.07 -0.03 0.09 -0.04 3.95 4.04 2jvmA7 SER 46 HB3 0.11 0.06 0.02 -0.04 3.93 4.08 2jvmA7 ILE 47 H 0.19 0.88 0.29 -0.55 8.25 9.07 2jvmA7 ILE 47 HA 0.10 0.11 0.54 -0.75 4.18 4.18 2jvmA7 ILE 47 HB 0.45 -0.02 0.06 -0.04 1.89 2.34 2jvmA7 ILE 47 HG12 0.09 -0.03 -0.24 -0.04 1.49 1.27 2jvmA7 ILE 47 HG13 0.09 -0.01 -0.29 -0.04 1.21 0.96 2jvmA7 ILE 47 HG23 0.18 0.02 -0.38 -0.04 0.93 0.71 2jvmA7 ILE 47 HD13 0.02 0.06 -0.22 -0.04 0.88 0.70 2jvmA7 PRO 48 HA 0.00 0.05 0.54 -0.51 4.44 4.53 2jvmA7 PRO 48 HB2 -0.19 -0.14 0.19 -0.04 2.28 2.11 2jvmA7 PRO 48 HB3 -0.08 0.04 0.17 -0.04 2.02 2.10 2jvmA7 PRO 48 HG2 -0.10 0.11 0.25 -0.04 2.03 2.25 2jvmA7 PRO 48 HG3 -0.02 0.06 0.18 -0.04 2.03 2.21 2jvmA7 PRO 48 HD2 -0.02 0.29 0.12 -0.04 3.68 4.03 2jvmA7 PRO 48 HD3 0.04 0.27 0.37 -0.04 3.65 4.29 2jvmA7 HIS 49 H -0.02 0.17 0.23 -0.55 8.41 8.25 2jvmA7 HIS 49 HA -0.89 0.14 0.26 -0.75 4.63 3.38 2jvmA7 HIS 49 HB2 -0.39 -0.03 0.13 -0.04 3.26 2.94 2jvmA7 HIS 49 HB3 -0.59 0.04 0.06 -0.04 3.20 2.67 2jvmA7 HIS 49 HD2 -0.36 0.02 0.13 -0.04 6.97 6.71 2jvmA7 HIS 49 HE1 -0.85 -0.02 0.01 -0.04 7.75 6.84 2jvmA7 GLU 50 H -0.09 -0.01 -0.13 -0.55 8.60 7.81 2jvmA7 GLU 50 HA -0.01 0.21 0.59 -0.75 4.29 4.33 2jvmA7 GLU 50 HB2 -0.02 0.07 0.07 -0.04 2.09 2.16 2jvmA7 GLU 50 HB3 -0.05 -0.02 0.05 -0.04 1.99 1.93 2jvmA7 GLU 50 HG2 -0.10 0.07 -0.18 -0.04 2.34 2.09 2jvmA7 GLU 50 HG3 -0.05 0.05 -0.02 -0.04 2.34 2.27 2jvmA7 THR 51 H -0.20 -0.07 -0.24 -0.55 8.28 7.22 2jvmA7 THR 51 HA -0.26 0.23 0.75 -0.75 4.39 4.35 2jvmA7 THR 51 HB -1.78 0.05 0.01 -0.04 4.32 2.56 2jvmA7 THR 51 HG23 -0.23 -0.00 -0.03 -0.04 1.22 0.91 2jvmA7 GLY 52 H -0.25 0.36 0.08 -0.55 8.43 8.08 2jvmA7 GLY 52 HA2 0.11 0.04 0.27 -0.51 4.01 3.92 2jvmA7 GLY 52 HA3 -0.73 0.14 0.63 -0.51 4.01 3.54 2jvmA7 PHE 53 H -0.54 0.13 0.04 -0.55 8.34 7.42 2jvmA7 PHE 53 HA 0.02 0.16 0.67 -0.75 4.62 4.72 2jvmA7 PHE 53 HB2 -0.00 0.07 0.03 -0.04 3.15 3.21 2jvmA7 PHE 53 HB3 -0.06 0.03 0.02 -0.04 3.06 3.00 2jvmA7 PHE 53 HD2 -0.16 0.04 -0.34 -0.04 7.28 6.78 2jvmA7 PHE 53 HE2 -0.07 0.04 -0.05 -0.04 7.38 7.26 2jvmA7 PHE 53 HZ -0.03 0.01 -0.03 -0.04 7.32 7.23 2jvmA7 VAL 54 H 0.24 0.68 0.33 -0.55 8.24 8.95 2jvmA7 VAL 54 HA 0.11 0.16 1.07 -0.75 4.13 4.72 2jvmA7 VAL 54 HB 0.10 -0.05 -0.10 -0.04 2.12 2.02 2jvmA7 VAL 54 HG13 0.15 -0.01 -0.10 -0.04 0.97 0.97 2jvmA7 VAL 54 HG23 0.08 0.04 -0.00 -0.04 0.95 1.03 2jvmA7 GLU 55 H 0.12 0.15 0.21 -0.55 8.60 8.54 2jvmA7 GLU 55 HA 0.13 0.19 0.85 -0.75 4.29 4.70 2jvmA7 GLU 55 HB2 0.08 -0.03 0.05 -0.04 2.09 2.16 2jvmA7 GLU 55 HB3 0.08 0.07 0.04 -0.04 1.99 2.13 2jvmA7 GLU 55 HG2 0.17 -0.06 -0.01 -0.04 2.34 2.39 2jvmA7 GLU 55 HG3 0.11 0.02 -0.00 -0.04 2.34 2.43 2jvmA7 CYS 56 H 0.10 0.34 0.22 -0.55 8.50 8.60 2jvmA7 CYS 56 HA 0.10 0.10 1.02 -0.75 4.58 5.05 2jvmA7 CYS 56 HB2 0.20 -0.02 -0.06 -0.04 2.97 3.04 2jvmA7 CYS 56 HB3 0.13 0.41 0.26 -0.04 2.97 3.73 2jvmA7 GLY 57 H 0.06 0.19 0.14 -0.55 8.43 8.27 2jvmA7 GLY 57 HA2 0.01 0.22 0.72 -0.51 4.01 4.45 2jvmA7 GLY 57 HA3 -0.02 0.03 0.32 -0.51 4.01 3.83 2jvmA7 TYR 58 H 0.12 -0.06 -0.14 -0.55 8.29 7.66 2jvmA7 TYR 58 HA -0.06 0.18 0.66 -0.75 4.56 4.58 2jvmA7 TYR 58 HB2 -0.24 -0.07 0.11 -0.04 3.06 2.82 2jvmA7 TYR 58 HB3 -0.44 -0.01 -0.07 -0.04 2.98 2.42 2jvmA7 TYR 58 HD2 -0.14 -0.03 -0.00 -0.04 7.15 6.94 2jvmA7 TYR 58 HE2 -0.04 0.00 -0.01 -0.04 6.85 6.76 2jvmA7 CYS 59 H 0.17 0.06 -0.02 -0.55 8.50 8.16 2jvmA7 CYS 59 HA 0.12 0.25 0.63 -0.75 4.58 4.82 2jvmA7 CYS 59 HB2 0.25 -0.04 -0.04 -0.04 2.97 3.09 2jvmA7 CYS 59 HB3 0.11 -0.06 0.07 -0.04 2.97 3.05 2jvmA7 ASP 60 H 0.06 0.15 0.09 -0.55 8.40 8.15 2jvmA7 ASP 60 HA 0.03 0.18 0.32 -0.75 4.63 4.40 2jvmA7 ASP 60 HB2 0.01 -0.01 0.07 -0.04 2.71 2.74 2jvmA7 ASP 60 HB3 0.00 0.02 0.17 -0.04 2.70 2.86 2jvmA7 ARG 61 H 0.07 -0.05 -0.79 -0.55 8.46 7.13 2jvmA7 ARG 61 HA -0.07 0.10 0.57 -0.75 4.34 4.18 2jvmA7 ARG 61 HB2 0.11 -0.08 0.00 -0.04 1.90 1.88 2jvmA7 ARG 61 HB3 -0.19 -0.01 -0.05 -0.04 1.80 1.51 2jvmA7 ARG 61 HG2 -0.10 0.02 0.01 -0.04 1.67 1.56 2jvmA7 ARG 61 HG3 0.00 -0.00 -0.00 -0.04 1.67 1.62 2jvmA7 ARG 61 HD2 0.08 -0.15 0.04 -0.04 3.22 3.16 2jvmA7 ARG 61 HD3 -0.21 -0.05 -0.01 -0.04 3.22 2.91 2jvmA7 ARG 62 H -0.20 0.18 0.19 -0.55 8.46 8.07 2jvmA7 ARG 62 HA 0.09 0.16 0.71 -0.75 4.34 4.56 2jvmA7 ARG 62 HB2 -0.01 0.09 -0.18 -0.04 1.90 1.76 2jvmA7 ARG 62 HB3 -0.05 -0.08 0.09 -0.04 1.80 1.73 2jvmA7 ARG 62 HG2 0.05 0.03 -0.09 -0.04 1.67 1.62 2jvmA7 ARG 62 HG3 0.07 0.02 0.11 -0.04 1.67 1.83 2jvmA7 ARG 62 HD2 -0.03 0.01 -0.04 -0.04 3.22 3.12 2jvmA7 ARG 62 HD3 -0.07 -0.02 -0.07 -0.04 3.22 3.01 2jvmA7 TYR 63 H 0.28 0.41 0.24 -0.55 8.29 8.67 2jvmA7 TYR 63 HA 0.01 0.25 1.02 -0.75 4.56 5.09 2jvmA7 TYR 63 HB2 0.04 -0.06 0.05 -0.04 3.06 3.05 2jvmA7 TYR 63 HB3 0.01 0.06 -0.05 -0.04 2.98 2.96 2jvmA7 TYR 63 HD2 0.01 0.04 -0.16 -0.04 7.15 7.00 2jvmA7 TYR 63 HE2 -0.01 0.01 -0.15 -0.04 6.85 6.66 2jvmA7 ILE 64 H 0.09 0.77 0.41 -0.55 8.25 8.96 2jvmA7 ILE 64 HA 0.17 0.18 1.12 -0.75 4.18 4.90 2jvmA7 ILE 64 HB 0.06 -0.04 -0.19 -0.04 1.89 1.68 2jvmA7 ILE 64 HG12 0.20 0.10 -0.04 -0.04 1.49 1.71 2jvmA7 ILE 64 HG13 0.19 0.05 0.06 -0.04 1.21 1.47 2jvmA7 ILE 64 HG23 0.03 0.01 -0.17 -0.04 0.93 0.76 2jvmA7 ILE 64 HD13 0.08 -0.00 -0.19 -0.04 0.88 0.72 2jvmA7 HIS 65 H 0.18 0.78 0.39 -0.55 8.41 9.21 2jvmA7 HIS 65 HA -0.12 0.32 0.69 -0.75 4.63 4.77 2jvmA7 HIS 65 HB2 -0.19 0.07 0.16 -0.04 3.26 3.26 2jvmA7 HIS 65 HB3 0.34 -0.04 0.20 -0.04 3.20 3.65 2jvmA7 HIS 65 HD2 -0.81 0.04 -0.11 -0.04 6.97 6.05 2jvmA7 HIS 65 HE1 -0.03 0.04 0.03 -0.04 7.75 7.75 2jvmA7 GLU 66 H -0.69 0.48 0.33 -0.55 8.60 8.18 2jvmA7 GLU 66 HA -0.15 0.08 0.30 -0.75 4.29 3.77 2jvmA7 GLU 66 HB2 -0.25 0.02 -0.04 -0.04 2.09 1.79 2jvmA7 GLU 66 HB3 -0.28 0.02 0.00 -0.04 1.99 1.70 2jvmA7 GLU 66 HG2 -0.98 0.04 0.18 -0.04 2.34 1.54 2jvmA7 GLU 66 HG3 -0.64 -0.15 0.09 -0.04 2.34 1.60 2jvmA7 SER 67 H -0.15 0.09 -0.25 -0.55 8.46 7.59 2jvmA7 SER 67 HA -0.14 0.09 0.27 -0.75 4.49 3.96 2jvmA7 SER 67 HB2 0.03 -0.03 0.07 -0.04 3.95 3.98 2jvmA7 SER 67 HB3 0.05 0.03 0.01 -0.04 3.93 3.98 2jvmA7 PHE 68 H 0.35 0.24 -0.30 -0.55 8.34 8.07 2jvmA7 PHE 68 HA 0.07 0.15 0.63 -0.75 4.62 4.71 2jvmA7 PHE 68 HB2 0.15 0.07 0.10 -0.04 3.15 3.43 2jvmA7 PHE 68 HB3 0.13 -0.00 0.08 -0.04 3.06 3.23 2jvmA7 PHE 68 HD2 0.19 -0.08 0.05 -0.04 7.28 7.40 2jvmA7 PHE 68 HE2 0.10 -0.04 -0.02 -0.04 7.38 7.37 2jvmA7 PHE 68 HZ 0.09 0.01 -0.12 -0.04 7.32 7.26 2jvmA7 ALA 69 H 0.09 0.27 -0.42 -0.55 8.40 7.79 2jvmA7 ALA 69 HA 0.05 0.14 0.58 -0.75 4.34 4.35 2jvmA7 ALA 69 HB3 0.01 0.00 0.01 -0.04 1.41 1.39 2jvmA7 ALA 70 H 0.02 0.25 -0.79 -0.55 8.40 7.33 2jvmA7 ALA 70 HA -0.01 0.09 0.33 -0.75 4.34 4.00 2jvmA7 ALA 70 HB3 -0.02 0.01 0.09 -0.04 1.41 1.45 2jvmA7 ALA 71 H 0.01 0.26 -0.95 -0.55 8.40 7.17 2jvmA7 ALA 71 HA 0.01 0.09 0.48 -0.75 4.34 4.17 2jvmA7 ALA 71 HB3 0.00 -0.00 0.01 -0.04 1.41 1.38 2jvmA7 LYS 72 H 0.00 0.13 -0.11 -0.55 8.42 7.89 2jvmA7 LYS 72 HA 0.00 0.19 0.82 -0.75 4.32 4.57 2jvmA7 LYS 72 HB2 -0.00 0.09 0.04 -0.04 1.87 1.95 2jvmA7 LYS 72 HB3 0.00 -0.11 0.18 -0.04 1.79 1.82 2jvmA7 LYS 72 HG2 -0.01 0.03 -0.10 -0.04 1.46 1.35 2jvmA7 LYS 72 HG3 -0.01 -0.03 -0.06 -0.04 1.46 1.32 2jvmA7 LYS 72 HD2 -0.01 0.03 0.01 -0.04 1.69 1.67 2jvmA7 LYS 72 HD3 -0.01 0.02 0.03 -0.04 1.68 1.67 2jvmA7 LYS 72 HE2 -0.01 -0.02 0.05 -0.04 2.99 2.98 2jvmA7 LYS 72 HE3 -0.01 -0.00 0.02 -0.04 2.99 2.96 2jvmA7 LEU 73 H 0.01 0.08 0.13 -0.55 8.37 8.04 2jvmA7 LEU 73 HA 0.02 0.09 0.58 -0.75 4.35 4.28 2jvmA7 LEU 73 HB2 0.02 -0.02 0.12 -0.04 1.64 1.72 2jvmA7 LEU 73 HB3 0.03 0.06 0.07 -0.04 1.64 1.76 2jvmA7 LEU 73 HG 0.01 -0.02 0.07 -0.04 1.64 1.66 2jvmA7 LEU 73 HD13 0.01 -0.00 0.03 -0.04 0.93 0.93 2jvmA7 LEU 73 HD23 0.01 0.02 -0.00 -0.04 0.89 0.88 2jvmA7 GLU 74 H 0.04 0.09 0.18 -0.55 8.60 8.37 2jvmA7 GLU 74 HA 0.06 0.24 0.74 -0.75 4.29 4.58 2jvmA7 GLU 74 HB2 0.08 -0.21 0.15 -0.04 2.09 2.08 2jvmA7 GLU 74 HB3 0.03 0.17 -0.01 -0.04 1.99 2.14 2jvmA7 GLU 74 HG2 0.05 0.09 0.08 -0.04 2.34 2.51 2jvmA7 GLU 74 HG3 0.07 -0.06 -0.14 -0.04 2.34 2.17 2jvmA7 HIS 75 H 0.16 0.16 0.09 -0.55 8.41 8.27 2jvmA7 HIS 75 HA 0.06 0.14 0.55 -0.75 4.63 4.63 2jvmA7 HIS 75 HB2 0.03 0.09 -0.19 -0.04 3.26 3.14 2jvmA7 HIS 75 HB3 0.04 0.00 0.07 -0.04 3.20 3.26 2jvmA7 HIS 75 HD2 0.00 -0.02 0.09 -0.04 6.97 7.00 2jvmA7 HIS 75 HE1 0.00 -0.01 0.03 -0.04 7.75 7.73 2jvmA7 HIS 76 H 0.17 0.15 0.04 -0.55 8.41 8.23 2jvmA7 HIS 76 HA 0.07 0.19 0.47 -0.75 4.63 4.61 2jvmA7 HIS 76 HB2 0.04 -0.05 0.07 -0.04 3.26 3.29 2jvmA7 HIS 76 HB3 0.05 0.05 0.04 -0.04 3.20 3.30 2jvmA7 HIS 76 HD2 0.03 0.01 -0.00 -0.04 6.97 6.97 2jvmA7 HIS 76 HE1 0.04 -0.00 0.03 -0.04 7.75 7.77 2jvmA7 HIS 77 H 0.08 0.02 -0.45 -0.55 8.41 7.51 2jvmA7 HIS 77 HA 0.01 0.07 0.49 -0.75 4.63 4.45 2jvmA7 HIS 77 HB2 -0.03 -0.02 0.03 -0.04 3.26 3.20 2jvmA7 HIS 77 HB3 -0.11 0.02 0.10 -0.04 3.20 3.18 2jvmA7 HIS 77 HD2 -0.03 0.01 -0.17 -0.04 6.97 6.74 2jvmA7 HIS 77 HE1 -0.06 -0.00 -0.06 -0.04 7.75 7.59 2jvmA7 HIS 78 H -0.13 0.23 0.27 -0.55 8.41 8.23 2jvmA7 HIS 78 HA -0.10 0.06 0.41 -0.75 4.63 4.25 2jvmA7 HIS 78 HB2 -0.02 0.17 -0.21 -0.04 3.26 3.17 2jvmA7 HIS 78 HB3 -0.03 -0.03 -0.09 -0.04 3.20 3.01 2jvmA7 HIS 78 HD2 0.12 -0.02 -0.08 -0.04 6.97 6.95 2jvmA7 HIS 78 HE1 0.03 -0.02 0.02 -0.04 7.75 7.74 2jvmA7 HIS 79 H -0.04 0.32 0.27 -0.55 8.41 8.42 2jvmA7 HIS 79 HA -0.15 0.17 0.62 -0.75 4.63 4.52 2jvmA7 HIS 79 HB2 -0.11 0.00 0.07 -0.04 3.26 3.19 2jvmA7 HIS 79 HB3 -0.07 -0.03 0.03 -0.04 3.20 3.10 2jvmA7 HIS 79 HD2 -0.37 -0.05 -0.31 -0.04 6.97 6.20 2jvmA7 HIS 79 HE1 -0.06 -0.01 0.02 -0.04 7.75 7.65 2jvmA7 HIS 80 H 0.04 0.22 0.05 -0.55 8.41 8.17 2jvmA7 HIS 80 HA -0.00 0.28 0.81 -0.75 4.63 4.96 2jvmA7 HIS 80 HB2 -0.11 0.01 -0.19 -0.04 3.26 2.94 2jvmA7 HIS 80 HB3 -0.06 0.02 0.03 -0.04 3.20 3.14 2jvmA7 HIS 80 HD2 0.01 0.02 0.01 -0.04 6.97 6.96 2jvmA7 HIS 80 HE1 0.00 0.00 0.00 -0.04 7.75 7.72