============================================================================= 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 -0.427 12.284 1.739 -99.200 -91.000 TRP6 27 1.020 -0.696 13.023 -0.487 -99.200 -91.000 HIS 40 0.900 2.638 -7.042 -3.477 -99.200 -91.000 TRP 44 1.040 6.172 -0.873 4.867 -99.200 -91.000 TRP6 44 1.020 4.486 0.093 6.205 -99.200 -91.000 HIS 49 0.900 3.823 13.401 0.323 -99.200 -91.000 PHE 53 1.000 -0.794 9.833 -11.245 -99.200 -91.000 TYR 58 0.840 6.382 -7.622 -6.751 -99.200 -91.000 TYR 63 0.840 -2.951 0.439 -4.666 -99.200 -91.000 HIS 65 0.900 -4.664 11.633 -0.604 -99.200 -91.000 PHE 68 1.000 -5.172 12.441 -9.769 -99.200 -91.000 HIS 75 0.900 -9.721 22.330 10.397 -99.200 -91.000 HIS 76 0.900 -2.986 24.713 2.777 -99.200 -91.000 HIS 77 0.900 -4.958 30.004 10.320 -99.200 -91.000 HIS 78 0.900 2.642 26.739 7.886 -99.200 -91.000 HIS 79 0.900 1.073 32.063 13.703 -99.200 -91.000 HIS 80 0.900 4.811 35.589 8.223 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jvmA3 MET 1 HA 0.02 -0.08 0.21 -0.75 4.52 3.92 2jvmA3 MET 1 HB2 0.02 0.01 0.06 -0.04 2.15 2.20 2jvmA3 MET 1 HB3 0.02 0.06 0.02 -0.04 2.03 2.09 2jvmA3 MET 1 HG2 0.01 0.06 0.01 -0.04 2.63 2.67 2jvmA3 MET 1 HG3 0.02 -0.32 -0.10 -0.04 2.56 2.11 2jvmA3 MET 1 HE3 0.01 0.02 0.03 -0.04 2.10 2.12 2jvmA3 ARG 2 H 0.02 0.10 0.06 -0.55 8.46 8.09 2jvmA3 ARG 2 HA 0.03 0.20 0.41 -0.75 4.34 4.23 2jvmA3 ARG 2 HB2 0.03 -0.00 0.06 -0.04 1.90 1.95 2jvmA3 ARG 2 HB3 0.02 -0.02 0.03 -0.04 1.80 1.79 2jvmA3 ARG 2 HG2 0.02 -0.02 0.14 -0.04 1.67 1.77 2jvmA3 ARG 2 HG3 0.03 0.04 0.05 -0.04 1.67 1.75 2jvmA3 ARG 2 HD2 0.03 0.00 0.01 -0.04 3.22 3.22 2jvmA3 ARG 2 HD3 0.02 -0.02 0.02 -0.04 3.22 3.19 2jvmA3 ARG 3 H 0.02 0.02 -0.42 -0.55 8.46 7.53 2jvmA3 ARG 3 HA 0.01 0.11 0.80 -0.75 4.34 4.50 2jvmA3 ARG 3 HB2 0.01 -0.04 0.10 -0.04 1.90 1.93 2jvmA3 ARG 3 HB3 0.01 0.03 0.05 -0.04 1.80 1.85 2jvmA3 ARG 3 HG2 0.01 0.05 0.03 -0.04 1.67 1.71 2jvmA3 ARG 3 HG3 0.01 -0.05 -0.02 -0.04 1.67 1.56 2jvmA3 ARG 3 HD2 0.01 0.01 -0.00 -0.04 3.22 3.20 2jvmA3 ARG 3 HD3 0.01 -0.01 -0.00 -0.04 3.22 3.18 2jvmA3 GLN 4 H 0.01 0.27 0.09 -0.55 8.47 8.30 2jvmA3 GLN 4 HA 0.01 0.20 0.79 -0.75 4.36 4.61 2jvmA3 GLN 4 HB2 0.01 0.01 -0.05 -0.04 2.15 2.07 2jvmA3 GLN 4 HB3 0.01 0.01 0.05 -0.04 2.02 2.05 2jvmA3 GLN 4 HG2 0.02 0.03 -0.12 -0.04 2.40 2.29 2jvmA3 GLN 4 HG3 0.02 -0.08 -0.57 -0.04 2.39 1.72 2jvmA3 GLN 4 HE21 0.03 0.28 -0.01 -0.04 6.97 7.23 2jvmA3 GLN 4 HE22 0.04 -0.08 -0.05 -0.04 7.69 7.56 2jvmA3 PRO 5 HA 0.00 0.01 0.34 -0.51 4.44 4.28 2jvmA3 PRO 5 HB2 0.00 0.01 0.15 -0.04 2.28 2.40 2jvmA3 PRO 5 HB3 0.00 0.02 0.04 -0.04 2.02 2.04 2jvmA3 PRO 5 HG2 0.01 0.03 0.08 -0.04 2.03 2.10 2jvmA3 PRO 5 HG3 0.01 0.04 0.07 -0.04 2.03 2.10 2jvmA3 PRO 5 HD2 0.01 0.11 0.15 -0.04 3.68 3.91 2jvmA3 PRO 5 HD3 0.01 0.16 0.18 -0.04 3.65 3.96 2jvmA3 LYS 6 H 0.00 0.16 0.26 -0.55 8.42 8.29 2jvmA3 LYS 6 HA 0.00 0.14 0.91 -0.75 4.32 4.62 2jvmA3 LYS 6 HB2 0.00 0.06 0.10 -0.04 1.87 1.99 2jvmA3 LYS 6 HB3 0.00 -0.03 0.23 -0.04 1.79 1.95 2jvmA3 LYS 6 HG2 0.00 -0.03 0.00 -0.04 1.46 1.40 2jvmA3 LYS 6 HG3 0.00 -0.03 -0.26 -0.04 1.46 1.13 2jvmA3 LYS 6 HD2 -0.00 0.02 0.01 -0.04 1.69 1.68 2jvmA3 LYS 6 HD3 0.00 0.01 0.01 -0.04 1.68 1.66 2jvmA3 LYS 6 HE2 -0.00 -0.02 -0.04 -0.04 2.99 2.89 2jvmA3 LYS 6 HE3 -0.00 -0.03 -0.12 -0.04 2.99 2.80 2jvmA3 THR 7 H -0.00 0.35 0.16 -0.55 8.28 8.24 2jvmA3 THR 7 HA -0.00 0.06 0.38 -0.75 4.39 4.08 2jvmA3 THR 7 HB 0.00 0.19 -0.10 -0.04 4.32 4.37 2jvmA3 THR 7 HG23 -0.00 -0.00 -0.27 -0.04 1.22 0.90 2jvmA3 ARG 8 H -0.00 0.21 0.03 -0.55 8.46 8.15 2jvmA3 ARG 8 HA -0.00 0.08 0.55 -0.75 4.34 4.21 2jvmA3 ARG 8 HB2 -0.00 0.09 -0.03 -0.04 1.90 1.91 2jvmA3 ARG 8 HB3 -0.00 -0.04 0.06 -0.04 1.80 1.78 2jvmA3 ARG 8 HG2 -0.00 0.09 -0.23 -0.04 1.67 1.49 2jvmA3 ARG 8 HG3 -0.00 0.00 0.04 -0.04 1.67 1.67 2jvmA3 ARG 8 HD2 -0.00 0.01 -0.00 -0.04 3.22 3.18 2jvmA3 ARG 8 HD3 -0.00 -0.04 -0.03 -0.04 3.22 3.11 2jvmA3 GLN 9 H -0.00 0.13 0.05 -0.55 8.47 8.10 2jvmA3 GLN 9 HA -0.00 0.08 0.50 -0.75 4.36 4.19 2jvmA3 GLN 9 HB2 -0.00 0.08 0.03 -0.04 2.15 2.23 2jvmA3 GLN 9 HB3 -0.00 -0.01 0.04 -0.04 2.02 2.01 2jvmA3 GLN 9 HG2 -0.00 -0.04 0.02 -0.04 2.40 2.33 2jvmA3 GLN 9 HG3 -0.00 -0.02 -0.33 -0.04 2.39 2.00 2jvmA3 GLN 9 HE21 -0.00 -0.02 -0.03 -0.04 6.97 6.87 2jvmA3 GLN 9 HE22 -0.00 0.02 -0.02 -0.04 7.69 7.65 2jvmA3 GLU 10 H -0.00 0.14 0.16 -0.55 8.60 8.35 2jvmA3 GLU 10 HA -0.00 0.11 0.77 -0.75 4.29 4.42 2jvmA3 GLU 10 HB2 -0.00 -0.00 0.02 -0.04 2.09 2.06 2jvmA3 GLU 10 HB3 -0.00 0.04 0.05 -0.04 1.99 2.04 2jvmA3 GLU 10 HG2 -0.00 -0.03 0.15 -0.04 2.34 2.42 2jvmA3 GLU 10 HG3 -0.00 0.04 0.10 -0.04 2.34 2.44 2jvmA3 SER 11 H -0.00 0.13 0.11 -0.55 8.46 8.14 2jvmA3 SER 11 HA -0.00 -0.05 0.40 -0.75 4.49 4.08 2jvmA3 SER 11 HB2 -0.00 0.21 0.07 -0.04 3.95 4.18 2jvmA3 SER 11 HB3 -0.00 -0.02 0.06 -0.04 3.93 3.93 2jvmA3 ALA 12 H -0.00 0.11 0.05 -0.55 8.40 8.01 2jvmA3 ALA 12 HA -0.00 0.23 0.66 -0.75 4.34 4.47 2jvmA3 ALA 12 HB3 -0.00 0.03 -0.00 -0.04 1.41 1.39 2jvmA3 ARG 13 H -0.00 -0.04 -0.16 -0.55 8.46 7.70 2jvmA3 ARG 13 HA -0.00 -0.00 0.31 -0.75 4.34 3.89 2jvmA3 ARG 13 HB2 -0.00 0.01 -0.16 -0.04 1.90 1.71 2jvmA3 ARG 13 HB3 -0.00 0.18 0.21 -0.04 1.80 2.14 2jvmA3 ARG 13 HG2 -0.00 0.01 -0.02 -0.04 1.67 1.61 2jvmA3 ARG 13 HG3 -0.00 0.00 -0.20 -0.04 1.67 1.43 2jvmA3 ARG 13 HD2 -0.00 -0.01 -0.03 -0.04 3.22 3.14 2jvmA3 ARG 13 HD3 -0.00 -0.03 0.01 -0.04 3.22 3.16 2jvmA3 MET 14 H -0.00 0.55 0.28 -0.55 8.47 8.75 2jvmA3 MET 14 HA -0.00 -0.01 0.39 -0.75 4.52 4.15 2jvmA3 MET 14 HB2 -0.00 0.05 0.13 -0.04 2.15 2.28 2jvmA3 MET 14 HB3 -0.00 -0.00 -0.04 -0.04 2.03 1.94 2jvmA3 MET 14 HG2 -0.00 0.00 0.03 -0.04 2.63 2.62 2jvmA3 MET 14 HG3 -0.00 -0.02 0.03 -0.04 2.56 2.53 2jvmA3 MET 14 HE3 -0.00 -0.01 0.01 -0.04 2.10 2.06 2jvmA3 SER 15 H -0.00 0.14 0.17 -0.55 8.46 8.22 2jvmA3 SER 15 HA -0.01 0.15 0.86 -0.75 4.49 4.74 2jvmA3 SER 15 HB2 -0.00 -0.03 0.20 -0.04 3.95 4.08 2jvmA3 SER 15 HB3 -0.00 0.01 0.04 -0.04 3.93 3.93 2jvmA3 ILE 16 H -0.01 0.26 0.13 -0.55 8.25 8.08 2jvmA3 ILE 16 HA -0.01 0.16 0.85 -0.75 4.18 4.44 2jvmA3 ILE 16 HB -0.01 0.07 -0.05 -0.04 1.89 1.87 2jvmA3 ILE 16 HG12 -0.01 0.01 -0.11 -0.04 1.49 1.35 2jvmA3 ILE 16 HG13 -0.01 0.00 -0.59 -0.04 1.21 0.58 2jvmA3 ILE 16 HG23 -0.01 0.01 0.10 -0.04 0.93 0.98 2jvmA3 ILE 16 HD13 -0.01 0.02 -0.20 -0.04 0.88 0.65 2jvmA3 GLU 17 H -0.01 0.12 0.12 -0.55 8.60 8.28 2jvmA3 GLU 17 HA -0.01 0.22 0.91 -0.75 4.29 4.66 2jvmA3 GLU 17 HB2 -0.01 0.01 -0.02 -0.04 2.09 2.03 2jvmA3 GLU 17 HB3 -0.01 -0.02 0.14 -0.04 1.99 2.06 2jvmA3 GLU 17 HG2 -0.01 0.07 -0.16 -0.04 2.34 2.20 2jvmA3 GLU 17 HG3 -0.01 -0.04 -0.14 -0.04 2.34 2.11 2jvmA3 ALA 18 H -0.01 0.12 0.13 -0.55 8.40 8.09 2jvmA3 ALA 18 HA -0.01 0.18 0.78 -0.75 4.34 4.53 2jvmA3 ALA 18 HB3 -0.02 0.01 0.09 -0.04 1.41 1.45 2jvmA3 PRO 19 HA -0.02 0.04 0.40 -0.51 4.44 4.35 2jvmA3 PRO 19 HB2 -0.03 0.05 -0.07 -0.04 2.28 2.19 2jvmA3 PRO 19 HB3 -0.02 -0.00 0.11 -0.04 2.02 2.06 2jvmA3 PRO 19 HG2 -0.02 0.04 0.07 -0.04 2.03 2.07 2jvmA3 PRO 19 HG3 -0.02 0.05 0.07 -0.04 2.03 2.09 2jvmA3 PRO 19 HD2 -0.02 0.08 0.18 -0.04 3.68 3.88 2jvmA3 PRO 19 HD3 -0.02 0.25 0.32 -0.04 3.65 4.17 2jvmA3 GLU 20 H -0.02 0.08 0.15 -0.55 8.60 8.26 2jvmA3 GLU 20 HA -0.02 0.12 0.67 -0.75 4.29 4.30 2jvmA3 GLU 20 HB2 -0.02 -0.05 0.15 -0.04 2.09 2.13 2jvmA3 GLU 20 HB3 -0.02 0.09 0.04 -0.04 1.99 2.05 2jvmA3 GLU 20 HG2 -0.01 0.04 0.02 -0.04 2.34 2.35 2jvmA3 GLU 20 HG3 -0.02 -0.03 0.03 -0.04 2.34 2.28 2jvmA3 THR 21 H -0.02 0.13 0.17 -0.55 8.28 8.01 2jvmA3 THR 21 HA -0.07 0.15 0.66 -0.75 4.39 4.38 2jvmA3 THR 21 HB -0.03 0.06 0.00 -0.04 4.32 4.31 2jvmA3 THR 21 HG23 0.00 -0.00 -0.14 -0.04 1.22 1.04 2jvmA3 VAL 22 H -0.08 0.30 0.18 -0.55 8.24 8.08 2jvmA3 VAL 22 HA 0.01 0.17 0.86 -0.75 4.13 4.41 2jvmA3 VAL 22 HB 0.11 -0.02 0.18 -0.04 2.12 2.36 2jvmA3 VAL 22 HG13 0.12 -0.00 -0.15 -0.04 0.97 0.89 2jvmA3 VAL 22 HG23 -0.01 0.02 -0.06 -0.04 0.95 0.85 2jvmA3 VAL 23 H 0.01 0.21 0.15 -0.55 8.24 8.05 2jvmA3 VAL 23 HA 0.02 0.42 0.88 -0.75 4.13 4.69 2jvmA3 VAL 23 HB -0.02 -0.03 0.13 -0.04 2.12 2.15 2jvmA3 VAL 23 HG13 -0.06 0.00 -0.22 -0.04 0.97 0.65 2jvmA3 VAL 23 HG23 0.01 0.02 -0.10 -0.04 0.95 0.84 2jvmA3 VAL 24 H -0.05 0.73 0.43 -0.55 8.24 8.80 2jvmA3 VAL 24 HA -0.07 0.18 0.89 -0.75 4.13 4.37 2jvmA3 VAL 24 HB -0.07 -0.13 0.07 -0.04 2.12 1.95 2jvmA3 VAL 24 HG13 0.02 0.03 -0.19 -0.04 0.97 0.79 2jvmA3 VAL 24 HG23 -0.03 0.05 -0.14 -0.04 0.95 0.79 2jvmA3 SER 25 H -0.12 0.20 0.20 -0.55 8.46 8.19 2jvmA3 SER 25 HA -0.46 0.10 0.85 -0.75 4.49 4.22 2jvmA3 SER 25 HB2 -0.12 0.03 0.05 -0.04 3.95 3.87 2jvmA3 SER 25 HB3 -0.08 0.02 0.07 -0.04 3.93 3.91 2jvmA3 THR 26 H -0.13 0.01 -0.07 -0.55 8.28 7.55 2jvmA3 THR 26 HA -0.01 0.21 0.91 -0.75 4.39 4.75 2jvmA3 THR 26 HB 0.08 -0.04 0.13 -0.04 4.32 4.45 2jvmA3 THR 26 HG23 0.04 0.00 -0.05 -0.04 1.22 1.17 2jvmA3 TRP 27 H 0.24 0.14 0.17 -0.55 7.97 7.97 2jvmA3 TRP 27 HA -0.01 0.15 0.70 -0.75 4.62 4.71 2jvmA3 TRP 27 HB2 0.06 -0.01 0.10 -0.04 3.23 3.34 2jvmA3 TRP 27 HB3 -0.20 0.07 0.05 -0.04 3.23 3.11 2jvmA3 TRP 27 HD1 0.10 0.00 0.02 -0.04 7.22 7.30 2jvmA3 TRP 27 HE1 0.04 0.03 -0.04 -0.04 10.20 10.18 2jvmA3 TRP 27 HE3 -0.43 0.02 -0.08 -0.04 7.59 7.05 2jvmA3 TRP 27 HZ2 -0.17 0.03 -0.08 -0.04 7.44 7.19 2jvmA3 TRP 27 HZ3 -0.31 -0.00 -0.17 -0.04 7.13 6.61 2jvmA3 TRP 27 HH2 -0.22 0.05 -0.14 -0.04 7.19 6.84 2jvmA3 LYS 28 H 0.23 -0.02 0.07 -0.55 8.42 8.14 2jvmA3 LYS 28 HA 0.16 0.31 1.03 -0.75 4.32 5.08 2jvmA3 LYS 28 HB2 0.23 -0.07 0.10 -0.04 1.87 2.08 2jvmA3 LYS 28 HB3 0.33 0.05 -0.04 -0.04 1.79 2.08 2jvmA3 LYS 28 HG2 0.19 0.10 -0.03 -0.04 1.46 1.68 2jvmA3 LYS 28 HG3 0.21 -0.08 -0.05 -0.04 1.46 1.49 2jvmA3 LYS 28 HD2 0.14 -0.03 -0.02 -0.04 1.69 1.74 2jvmA3 LYS 28 HD3 0.19 0.02 -0.06 -0.04 1.68 1.80 2jvmA3 LYS 28 HE2 0.06 0.03 -0.07 -0.04 2.99 2.97 2jvmA3 LYS 28 HE3 0.07 -0.02 -0.04 -0.04 2.99 2.96 2jvmA3 VAL 29 H 0.06 0.73 0.18 -0.55 8.24 8.65 2jvmA3 VAL 29 HA -0.08 0.12 0.77 -0.75 4.13 4.18 2jvmA3 VAL 29 HB -0.32 0.01 -0.12 -0.04 2.12 1.64 2jvmA3 VAL 29 HG13 -0.15 0.00 -0.29 -0.04 0.97 0.49 2jvmA3 VAL 29 HG23 -0.20 -0.01 -0.09 -0.04 0.95 0.61 2jvmA3 ALA 30 H -0.25 0.17 0.02 -0.55 8.40 7.80 2jvmA3 ALA 30 HA -0.69 0.32 0.99 -0.75 4.34 4.20 2jvmA3 ALA 30 HB3 -1.19 -0.00 0.06 -0.04 1.41 0.25 2jvmA3 CYS 31 H -0.26 0.55 0.26 -0.55 8.50 8.51 2jvmA3 CYS 31 HA -0.17 0.06 0.52 -0.75 4.58 4.23 2jvmA3 CYS 31 HB2 -0.15 0.02 -0.01 -0.04 2.97 2.80 2jvmA3 CYS 31 HB3 0.06 0.03 0.12 -0.04 2.97 3.14 2jvmA3 ASP 32 H -0.18 0.22 0.25 -0.55 8.40 8.15 2jvmA3 ASP 32 HA -0.18 0.25 0.77 -0.75 4.63 4.71 2jvmA3 ASP 32 HB2 -0.16 0.02 -0.02 -0.04 2.71 2.51 2jvmA3 ASP 32 HB3 -0.13 0.05 0.04 -0.04 2.70 2.61 2jvmA3 GLY 33 H -0.37 -0.05 -0.02 -0.55 8.43 7.45 2jvmA3 GLY 33 HA2 -0.43 0.03 0.25 -0.51 4.01 3.35 2jvmA3 GLY 33 HA3 -0.39 -0.04 0.89 -0.51 4.01 3.97 2jvmA3 GLY 34 H -0.07 0.16 -0.13 -0.55 8.43 7.84 2jvmA3 GLY 34 HA2 -0.02 0.19 0.74 -0.51 4.01 4.40 2jvmA3 GLY 34 HA3 -0.02 -0.05 0.33 -0.51 4.01 3.77 2jvmA3 GLU 35 H -0.01 0.08 0.08 -0.55 8.60 8.21 2jvmA3 GLU 35 HA -0.02 0.14 0.45 -0.75 4.29 4.11 2jvmA3 GLU 35 HB2 -0.01 -0.03 0.17 -0.04 2.09 2.18 2jvmA3 GLU 35 HB3 -0.01 0.03 0.12 -0.04 1.99 2.09 2jvmA3 GLU 35 HG2 -0.01 -0.09 0.09 -0.04 2.34 2.29 2jvmA3 GLU 35 HG3 -0.01 0.12 -0.12 -0.04 2.34 2.29 2jvmA3 GLY 36 H -0.01 0.12 0.15 -0.55 8.43 8.14 2jvmA3 GLY 36 HA2 -0.01 0.06 0.38 -0.51 4.01 3.92 2jvmA3 GLY 36 HA3 -0.01 0.08 0.36 -0.51 4.01 3.93 2jvmA3 ALA 37 H -0.01 0.16 0.15 -0.55 8.40 8.16 2jvmA3 ALA 37 HA 0.01 0.05 0.34 -0.75 4.34 3.98 2jvmA3 ALA 37 HB3 0.01 0.05 0.03 -0.04 1.41 1.46 2jvmA3 LEU 38 H -0.00 0.29 -1.14 -0.55 8.37 6.97 2jvmA3 LEU 38 HA 0.02 0.14 0.62 -0.75 4.35 4.37 2jvmA3 LEU 38 HB2 0.00 0.06 -0.06 -0.04 1.64 1.60 2jvmA3 LEU 38 HB3 -0.00 -0.12 -0.04 -0.04 1.64 1.44 2jvmA3 LEU 38 HG 0.00 -0.05 0.02 -0.04 1.64 1.58 2jvmA3 LEU 38 HD13 0.02 -0.02 0.04 -0.04 0.93 0.92 2jvmA3 LEU 38 HD23 0.01 0.03 0.05 -0.04 0.89 0.94 2jvmA3 GLY 39 H -0.02 0.12 -0.17 -0.55 8.43 7.82 2jvmA3 GLY 39 HA2 -0.10 -0.34 0.48 -0.51 4.01 3.54 2jvmA3 GLY 39 HA3 -0.10 0.25 0.36 -0.51 4.01 4.01 2jvmA3 HIS 40 H -0.33 0.47 -0.06 -0.55 8.41 7.95 2jvmA3 HIS 40 HA 0.06 0.16 0.64 -0.75 4.63 4.73 2jvmA3 HIS 40 HB2 0.04 0.04 0.03 -0.04 3.26 3.34 2jvmA3 HIS 40 HB3 0.22 0.07 -0.23 -0.04 3.20 3.21 2jvmA3 HIS 40 HD2 0.20 0.01 -0.18 -0.04 6.97 6.96 2jvmA3 HIS 40 HE1 -0.13 0.05 -0.20 -0.04 7.75 7.42 2jvmA3 PRO 41 HA 0.02 -0.01 0.46 -0.51 4.44 4.40 2jvmA3 PRO 41 HB2 -0.03 0.08 -0.10 -0.04 2.28 2.19 2jvmA3 PRO 41 HB3 0.02 0.01 0.09 -0.04 2.02 2.10 2jvmA3 PRO 41 HG2 -0.14 0.02 0.03 -0.04 2.03 1.90 2jvmA3 PRO 41 HG3 0.03 0.04 0.05 -0.04 2.03 2.11 2jvmA3 PRO 41 HD2 0.17 0.10 0.19 -0.04 3.68 4.10 2jvmA3 PRO 41 HD3 0.09 0.13 0.11 -0.04 3.65 3.93 2jvmA3 ARG 42 H -0.01 0.03 0.17 -0.55 8.46 8.10 2jvmA3 ARG 42 HA -0.08 0.34 0.50 -0.75 4.34 4.35 2jvmA3 ARG 42 HB2 -0.09 -0.02 0.13 -0.04 1.90 1.87 2jvmA3 ARG 42 HB3 -0.07 -0.05 0.12 -0.04 1.80 1.76 2jvmA3 ARG 42 HG2 -0.46 -0.03 -0.30 -0.04 1.67 0.84 2jvmA3 ARG 42 HG3 -0.29 0.05 -0.34 -0.04 1.67 1.05 2jvmA3 ARG 42 HD2 -0.11 -0.03 -0.06 -0.04 3.22 2.98 2jvmA3 ARG 42 HD3 -0.30 -0.01 -0.10 -0.04 3.22 2.77 2jvmA3 VAL 43 H -0.10 0.68 0.39 -0.55 8.24 8.65 2jvmA3 VAL 43 HA -0.02 0.17 0.91 -0.75 4.13 4.43 2jvmA3 VAL 43 HB -0.10 -0.08 0.01 -0.04 2.12 1.90 2jvmA3 VAL 43 HG13 -0.03 0.01 -0.02 -0.04 0.97 0.89 2jvmA3 VAL 43 HG23 -0.27 0.09 -0.13 -0.04 0.95 0.59 2jvmA3 TRP 44 H 0.21 0.20 0.12 -0.55 7.97 7.96 2jvmA3 TRP 44 HA -0.02 0.17 0.98 -0.75 4.62 5.00 2jvmA3 TRP 44 HB2 -0.01 -0.00 0.17 -0.04 3.23 3.35 2jvmA3 TRP 44 HB3 -0.00 0.02 -0.01 -0.04 3.23 3.20 2jvmA3 TRP 44 HD1 -0.01 0.03 -0.06 -0.04 7.22 7.13 2jvmA3 TRP 44 HE1 -0.01 0.02 -0.09 -0.04 10.20 10.08 2jvmA3 TRP 44 HE3 0.00 0.02 -0.12 -0.04 7.59 7.44 2jvmA3 TRP 44 HZ2 -0.00 0.01 -0.05 -0.04 7.44 7.35 2jvmA3 TRP 44 HZ3 0.01 -0.03 -0.08 -0.04 7.13 6.99 2jvmA3 TRP 44 HH2 0.00 -0.00 -0.04 -0.04 7.19 7.11 2jvmA3 LEU 45 H 0.03 0.67 0.32 -0.55 8.37 8.85 2jvmA3 LEU 45 HA 0.08 0.20 0.93 -0.75 4.35 4.80 2jvmA3 LEU 45 HB2 -0.04 -0.01 0.07 -0.04 1.64 1.62 2jvmA3 LEU 45 HB3 0.02 0.04 0.07 -0.04 1.64 1.73 2jvmA3 LEU 45 HG -0.03 -0.04 -0.16 -0.04 1.64 1.38 2jvmA3 LEU 45 HD13 0.00 0.01 -0.00 -0.04 0.93 0.90 2jvmA3 LEU 45 HD23 0.02 0.03 -0.08 -0.04 0.89 0.82 2jvmA3 SER 46 H 0.06 0.25 0.16 -0.55 8.46 8.38 2jvmA3 SER 46 HA 0.12 0.22 1.01 -0.75 4.49 5.08 2jvmA3 SER 46 HB2 0.11 -0.01 -0.19 -0.04 3.95 3.83 2jvmA3 SER 46 HB3 0.07 -0.01 0.02 -0.04 3.93 3.97 2jvmA3 ILE 47 H 0.13 0.81 0.26 -0.55 8.25 8.90 2jvmA3 ILE 47 HA 0.02 0.11 0.50 -0.75 4.18 4.06 2jvmA3 ILE 47 HB 0.38 -0.04 0.10 -0.04 1.89 2.28 2jvmA3 ILE 47 HG12 0.06 -0.06 -0.18 -0.04 1.49 1.27 2jvmA3 ILE 47 HG13 0.07 0.13 -0.06 -0.04 1.21 1.30 2jvmA3 ILE 47 HG23 0.08 0.03 -0.26 -0.04 0.93 0.73 2jvmA3 ILE 47 HD13 0.01 0.01 -0.14 -0.04 0.88 0.71 2jvmA3 PRO 48 HA -0.05 0.05 0.43 -0.51 4.44 4.36 2jvmA3 PRO 48 HB2 -0.18 -0.19 0.20 -0.04 2.28 2.07 2jvmA3 PRO 48 HB3 -0.10 0.08 0.10 -0.04 2.02 2.05 2jvmA3 PRO 48 HG2 -0.26 0.11 0.24 -0.04 2.03 2.08 2jvmA3 PRO 48 HG3 -0.09 0.08 0.18 -0.04 2.03 2.15 2jvmA3 PRO 48 HD2 -0.15 0.20 0.26 -0.04 3.68 3.94 2jvmA3 PRO 48 HD3 -0.06 0.26 0.37 -0.04 3.65 4.18 2jvmA3 HIS 49 H -0.01 0.17 0.14 -0.55 8.41 8.17 2jvmA3 HIS 49 HA -0.54 0.08 0.42 -0.75 4.63 3.84 2jvmA3 HIS 49 HB2 -0.27 -0.01 0.22 -0.04 3.26 3.16 2jvmA3 HIS 49 HB3 -0.46 0.03 0.14 -0.04 3.20 2.86 2jvmA3 HIS 49 HD2 -0.20 -0.02 0.05 -0.04 6.97 6.75 2jvmA3 HIS 49 HE1 -0.85 -0.06 -0.01 -0.04 7.75 6.79 2jvmA3 GLU 50 H -0.03 0.36 0.15 -0.55 8.60 8.53 2jvmA3 GLU 50 HA 0.01 0.09 0.42 -0.75 4.29 4.06 2jvmA3 GLU 50 HB2 0.00 0.02 0.00 -0.04 2.09 2.07 2jvmA3 GLU 50 HB3 -0.02 0.17 -0.09 -0.04 1.99 2.01 2jvmA3 GLU 50 HG2 -0.06 -0.16 -0.46 -0.04 2.34 1.62 2jvmA3 GLU 50 HG3 -0.07 0.02 -0.17 -0.04 2.34 2.09 2jvmA3 THR 51 H -0.04 0.16 0.12 -0.55 8.28 7.97 2jvmA3 THR 51 HA 0.11 0.28 0.91 -0.75 4.39 4.93 2jvmA3 THR 51 HB -0.32 0.03 0.08 -0.04 4.32 4.07 2jvmA3 THR 51 HG23 -0.08 0.02 -0.06 -0.04 1.22 1.05 2jvmA3 GLY 52 H -0.19 0.13 0.29 -0.55 8.43 8.12 2jvmA3 GLY 52 HA2 0.10 0.00 0.32 -0.51 4.01 3.92 2jvmA3 GLY 52 HA3 0.14 0.24 0.93 -0.51 4.01 4.82 2jvmA3 PHE 53 H -0.50 0.07 0.28 -0.55 8.34 7.63 2jvmA3 PHE 53 HA -0.07 0.25 0.93 -0.75 4.62 4.98 2jvmA3 PHE 53 HB2 -0.11 -0.01 0.12 -0.04 3.15 3.12 2jvmA3 PHE 53 HB3 -0.44 0.04 -0.04 -0.04 3.06 2.58 2jvmA3 PHE 53 HD2 -0.68 -0.01 -0.22 -0.04 7.28 6.33 2jvmA3 PHE 53 HE2 -0.10 0.04 -0.05 -0.04 7.38 7.23 2jvmA3 PHE 53 HZ -0.03 0.04 -0.03 -0.04 7.32 7.26 2jvmA3 VAL 54 H 0.18 0.26 0.32 -0.55 8.24 8.45 2jvmA3 VAL 54 HA -0.06 0.22 1.07 -0.75 4.13 4.61 2jvmA3 VAL 54 HB 0.02 -0.06 -0.12 -0.04 2.12 1.91 2jvmA3 VAL 54 HG13 0.13 0.03 -0.00 -0.04 0.97 1.08 2jvmA3 VAL 54 HG23 0.04 0.04 -0.07 -0.04 0.95 0.92 2jvmA3 GLU 55 H 0.23 -0.11 0.32 -0.55 8.60 8.49 2jvmA3 GLU 55 HA 0.16 -0.04 0.51 -0.75 4.29 4.17 2jvmA3 GLU 55 HB2 0.13 0.31 0.23 -0.04 2.09 2.72 2jvmA3 GLU 55 HB3 0.09 -0.02 0.20 -0.04 1.99 2.22 2jvmA3 GLU 55 HG2 0.08 -0.09 0.06 -0.04 2.34 2.35 2jvmA3 GLU 55 HG3 0.24 -0.09 -0.29 -0.04 2.34 2.15 2jvmA3 CYS 56 H 0.11 0.26 0.16 -0.55 8.50 8.49 2jvmA3 CYS 56 HA 0.12 0.15 0.81 -0.75 4.58 4.91 2jvmA3 CYS 56 HB2 0.28 0.08 -0.19 -0.04 2.97 3.10 2jvmA3 CYS 56 HB3 0.17 0.23 0.12 -0.04 2.97 3.45 2jvmA3 GLY 57 H 0.09 0.18 0.06 -0.55 8.43 8.22 2jvmA3 GLY 57 HA2 0.06 0.23 0.82 -0.51 4.01 4.61 2jvmA3 GLY 57 HA3 0.07 0.04 0.40 -0.51 4.01 4.00 2jvmA3 TYR 58 H 0.13 0.17 -0.58 -0.55 8.29 7.46 2jvmA3 TYR 58 HA -0.02 0.16 0.61 -0.75 4.56 4.55 2jvmA3 TYR 58 HB2 -0.10 0.02 -0.30 -0.04 3.06 2.64 2jvmA3 TYR 58 HB3 -0.17 -0.09 -0.04 -0.04 2.98 2.64 2jvmA3 TYR 58 HD2 -0.12 0.01 -0.13 -0.04 7.15 6.87 2jvmA3 TYR 58 HE2 -0.02 0.01 -0.02 -0.04 6.85 6.78 2jvmA3 CYS 59 H 0.21 -0.00 0.06 -0.55 8.50 8.22 2jvmA3 CYS 59 HA 0.14 0.29 0.88 -0.75 4.58 5.14 2jvmA3 CYS 59 HB2 0.41 0.07 -0.01 -0.04 2.97 3.40 2jvmA3 CYS 59 HB3 0.26 0.01 0.03 -0.04 2.97 3.23 2jvmA3 ASP 60 H 0.06 0.18 0.11 -0.55 8.40 8.20 2jvmA3 ASP 60 HA 0.03 0.24 0.58 -0.75 4.63 4.72 2jvmA3 ASP 60 HB2 0.00 0.02 0.16 -0.04 2.71 2.85 2jvmA3 ASP 60 HB3 0.01 0.05 0.03 -0.04 2.70 2.75 2jvmA3 ARG 61 H 0.04 -0.02 -0.45 -0.55 8.46 7.48 2jvmA3 ARG 61 HA -0.12 0.14 0.69 -0.75 4.34 4.29 2jvmA3 ARG 61 HB2 -0.01 -0.08 0.01 -0.04 1.90 1.78 2jvmA3 ARG 61 HB3 -0.48 0.09 -0.11 -0.04 1.80 1.26 2jvmA3 ARG 61 HG2 -0.12 0.09 -0.00 -0.04 1.67 1.60 2jvmA3 ARG 61 HG3 -0.04 -0.05 -0.10 -0.04 1.67 1.44 2jvmA3 ARG 61 HD2 -0.01 0.01 -0.06 -0.04 3.22 3.12 2jvmA3 ARG 61 HD3 0.03 -0.07 -0.11 -0.04 3.22 3.04 2jvmA3 ARG 62 H -0.19 0.19 0.18 -0.55 8.46 8.09 2jvmA3 ARG 62 HA -0.06 0.04 0.82 -0.75 4.34 4.39 2jvmA3 ARG 62 HB2 -0.04 0.08 0.05 -0.04 1.90 1.96 2jvmA3 ARG 62 HB3 -0.08 0.01 0.09 -0.04 1.80 1.78 2jvmA3 ARG 62 HG2 0.01 -0.01 -0.27 -0.04 1.67 1.35 2jvmA3 ARG 62 HG3 0.05 -0.07 0.06 -0.04 1.67 1.67 2jvmA3 ARG 62 HD2 -0.03 0.01 -0.06 -0.04 3.22 3.10 2jvmA3 ARG 62 HD3 -0.04 0.02 -0.08 -0.04 3.22 3.08 2jvmA3 TYR 63 H 0.13 0.01 0.27 -0.55 8.29 8.15 2jvmA3 TYR 63 HA 0.03 0.28 1.04 -0.75 4.56 5.16 2jvmA3 TYR 63 HB2 0.04 -0.13 0.10 -0.04 3.06 3.03 2jvmA3 TYR 63 HB3 0.02 0.08 -0.02 -0.04 2.98 3.02 2jvmA3 TYR 63 HD2 0.02 0.03 -0.10 -0.04 7.15 7.06 2jvmA3 TYR 63 HE2 0.02 0.00 -0.14 -0.04 6.85 6.70 2jvmA3 ILE 64 H 0.14 0.66 0.31 -0.55 8.25 8.81 2jvmA3 ILE 64 HA 0.16 0.24 1.15 -0.75 4.18 4.98 2jvmA3 ILE 64 HB 0.11 -0.05 -0.04 -0.04 1.89 1.87 2jvmA3 ILE 64 HG12 0.17 0.05 -0.12 -0.04 1.49 1.56 2jvmA3 ILE 64 HG13 0.09 -0.17 -0.47 -0.04 1.21 0.63 2jvmA3 ILE 64 HG23 0.36 0.07 -0.16 -0.04 0.93 1.15 2jvmA3 ILE 64 HD13 0.13 0.02 -0.13 -0.04 0.88 0.86 2jvmA3 HIS 65 H 0.16 0.94 0.41 -0.55 8.41 9.38 2jvmA3 HIS 65 HA -0.14 0.20 0.81 -0.75 4.63 4.75 2jvmA3 HIS 65 HB2 -0.33 0.04 0.09 -0.04 3.26 3.02 2jvmA3 HIS 65 HB3 -0.17 -0.06 0.19 -0.04 3.20 3.12 2jvmA3 HIS 65 HD2 -0.81 0.28 -0.34 -0.04 6.97 6.05 2jvmA3 HIS 65 HE1 -0.27 0.05 -0.04 -0.04 7.75 7.44 2jvmA3 GLU 66 H -0.81 0.68 0.34 -0.55 8.60 8.26 2jvmA3 GLU 66 HA -0.10 0.05 0.33 -0.75 4.29 3.81 2jvmA3 GLU 66 HB2 -0.13 -0.03 0.06 -0.04 2.09 1.95 2jvmA3 GLU 66 HB3 -0.26 0.07 0.02 -0.04 1.99 1.78 2jvmA3 GLU 66 HG2 -0.93 0.01 0.16 -0.04 2.34 1.54 2jvmA3 GLU 66 HG3 -0.16 0.05 -0.15 -0.04 2.34 2.05 2jvmA3 SER 67 H 0.24 0.05 -0.33 -0.55 8.46 7.88 2jvmA3 SER 67 HA 0.10 0.57 0.47 -0.75 4.49 4.88 2jvmA3 SER 67 HB2 0.27 -0.09 0.03 -0.04 3.95 4.12 2jvmA3 SER 67 HB3 0.28 -0.02 -0.01 -0.04 3.93 4.14 2jvmA3 PHE 68 H 0.30 0.12 -0.21 -0.55 8.34 8.00 2jvmA3 PHE 68 HA 0.10 0.17 0.53 -0.75 4.62 4.66 2jvmA3 PHE 68 HB2 0.16 -0.04 0.22 -0.04 3.15 3.44 2jvmA3 PHE 68 HB3 0.12 0.06 0.10 -0.04 3.06 3.30 2jvmA3 PHE 68 HD2 0.13 0.11 -0.09 -0.04 7.28 7.39 2jvmA3 PHE 68 HE2 0.05 -0.01 -0.06 -0.04 7.38 7.32 2jvmA3 PHE 68 HZ -0.05 -0.01 -0.05 -0.04 7.32 7.17 2jvmA3 ALA 69 H 0.11 0.12 -0.45 -0.55 8.40 7.64 2jvmA3 ALA 69 HA -0.03 0.07 0.49 -0.75 4.34 4.11 2jvmA3 ALA 69 HB3 0.01 -0.01 0.04 -0.04 1.41 1.41 2jvmA3 ALA 70 H -0.00 0.35 0.10 -0.55 8.40 8.30 2jvmA3 ALA 70 HA -0.03 0.13 0.46 -0.75 4.34 4.14 2jvmA3 ALA 70 HB3 -0.02 0.01 -0.09 -0.04 1.41 1.26 2jvmA3 ALA 71 H -0.00 0.20 0.25 -0.55 8.40 8.29 2jvmA3 ALA 71 HA 0.01 0.02 0.31 -0.75 4.34 3.93 2jvmA3 ALA 71 HB3 -0.01 -0.03 -0.04 -0.04 1.41 1.30 2jvmA3 LYS 72 H 0.03 0.16 0.21 -0.55 8.42 8.26 2jvmA3 LYS 72 HA 0.07 0.18 0.88 -0.75 4.32 4.69 2jvmA3 LYS 72 HB2 0.03 0.12 -0.03 -0.04 1.87 1.94 2jvmA3 LYS 72 HB3 0.03 -0.06 0.02 -0.04 1.79 1.74 2jvmA3 LYS 72 HG2 0.01 -0.03 -0.01 -0.04 1.46 1.39 2jvmA3 LYS 72 HG3 0.03 0.06 0.00 -0.04 1.46 1.52 2jvmA3 LYS 72 HD2 0.06 -0.02 0.15 -0.04 1.69 1.84 2jvmA3 LYS 72 HD3 0.03 0.08 0.01 -0.04 1.68 1.76 2jvmA3 LYS 72 HE2 -0.01 -0.01 0.04 -0.04 2.99 2.96 2jvmA3 LYS 72 HE3 0.03 0.02 0.01 -0.04 2.99 3.02 2jvmA3 LEU 73 H 0.09 0.18 0.12 -0.55 8.37 8.21 2jvmA3 LEU 73 HA 0.10 0.09 0.71 -0.75 4.35 4.50 2jvmA3 LEU 73 HB2 0.16 0.01 0.08 -0.04 1.64 1.84 2jvmA3 LEU 73 HB3 0.16 0.11 0.04 -0.04 1.64 1.91 2jvmA3 LEU 73 HG 0.15 -0.04 -0.09 -0.04 1.64 1.61 2jvmA3 LEU 73 HD13 0.23 0.01 -0.03 -0.04 0.93 1.09 2jvmA3 LEU 73 HD23 0.09 0.01 -0.13 -0.04 0.89 0.83 2jvmA3 GLU 74 H 0.13 0.11 0.14 -0.55 8.60 8.44 2jvmA3 GLU 74 HA 0.09 0.19 0.82 -0.75 4.29 4.64 2jvmA3 GLU 74 HB2 0.07 0.06 0.09 -0.04 2.09 2.27 2jvmA3 GLU 74 HB3 0.03 0.02 0.09 -0.04 1.99 2.10 2jvmA3 GLU 74 HG2 0.02 0.09 0.05 -0.04 2.34 2.45 2jvmA3 GLU 74 HG3 -0.02 0.05 0.05 -0.04 2.34 2.38 2jvmA3 HIS 75 H -0.07 0.14 0.15 -0.55 8.41 8.09 2jvmA3 HIS 75 HA 0.10 0.00 0.36 -0.75 4.63 4.34 2jvmA3 HIS 75 HB2 0.09 0.21 -0.08 -0.04 3.26 3.44 2jvmA3 HIS 75 HB3 0.08 0.04 0.25 -0.04 3.20 3.52 2jvmA3 HIS 75 HD2 0.02 0.02 0.05 -0.04 6.97 7.02 2jvmA3 HIS 75 HE1 0.03 0.01 -0.01 -0.04 7.75 7.74 2jvmA3 HIS 76 H 0.22 0.03 -0.24 -0.55 8.41 7.88 2jvmA3 HIS 76 HA 0.14 0.20 0.40 -0.75 4.63 4.61 2jvmA3 HIS 76 HB2 0.09 0.09 -0.07 -0.04 3.26 3.34 2jvmA3 HIS 76 HB3 0.08 -0.04 -0.04 -0.04 3.20 3.16 2jvmA3 HIS 76 HD2 0.09 0.02 -0.04 -0.04 6.97 7.00 2jvmA3 HIS 76 HE1 0.01 -0.00 0.01 -0.04 7.75 7.72 2jvmA3 HIS 77 H 0.24 -0.11 -0.62 -0.55 8.41 7.37 2jvmA3 HIS 77 HA 0.08 0.02 0.37 -0.75 4.63 4.35 2jvmA3 HIS 77 HB2 0.05 -0.06 0.05 -0.04 3.26 3.27 2jvmA3 HIS 77 HB3 0.08 0.02 0.06 -0.04 3.20 3.32 2jvmA3 HIS 77 HD2 0.07 -0.02 -0.28 -0.04 6.97 6.70 2jvmA3 HIS 77 HE1 0.05 -0.01 -0.04 -0.04 7.75 7.71 2jvmA3 HIS 78 H -0.03 0.17 0.27 -0.55 8.41 8.27 2jvmA3 HIS 78 HA 0.01 0.15 0.89 -0.75 4.63 4.92 2jvmA3 HIS 78 HB2 -0.16 0.11 0.04 -0.04 3.26 3.20 2jvmA3 HIS 78 HB3 -0.09 -0.04 0.06 -0.04 3.20 3.09 2jvmA3 HIS 78 HD2 -0.04 0.01 0.00 -0.04 6.97 6.89 2jvmA3 HIS 78 HE1 -0.00 -0.00 0.01 -0.04 7.75 7.71 2jvmA3 HIS 79 H -0.30 0.16 0.12 -0.55 8.41 7.84 2jvmA3 HIS 79 HA -0.09 0.04 0.52 -0.75 4.63 4.36 2jvmA3 HIS 79 HB2 -0.03 0.02 0.06 -0.04 3.26 3.26 2jvmA3 HIS 79 HB3 -0.13 0.05 0.07 -0.04 3.20 3.14 2jvmA3 HIS 79 HD2 0.11 0.01 -0.02 -0.04 6.97 7.03 2jvmA3 HIS 79 HE1 -0.01 0.02 -0.03 -0.04 7.75 7.69 2jvmA3 HIS 80 H -0.40 0.11 0.10 -0.55 8.41 7.67 2jvmA3 HIS 80 HA -0.05 0.22 0.58 -0.75 4.63 4.62 2jvmA3 HIS 80 HB2 -0.11 0.05 0.03 -0.04 3.26 3.20 2jvmA3 HIS 80 HB3 -0.21 -0.01 0.10 -0.04 3.20 3.04 2jvmA3 HIS 80 HD2 -0.02 0.03 0.02 -0.04 6.97 6.95 2jvmA3 HIS 80 HE1 -0.02 -0.01 0.01 -0.04 7.75 7.69