============================================================================= 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 0.046 12.240 1.874 -99.200 -91.000 TRP6 27 1.020 -0.286 12.948 -0.354 -99.200 -91.000 HIS 40 0.900 3.526 -6.628 -4.383 -99.200 -91.000 TRP 44 1.040 4.812 -1.143 4.877 -99.200 -91.000 TRP6 44 1.020 2.915 -0.121 5.833 -99.200 -91.000 HIS 49 0.900 3.553 14.062 -1.191 -99.200 -91.000 PHE 53 1.000 -1.604 8.924 -11.176 -99.200 -91.000 TYR 58 0.840 7.871 -4.354 -6.708 -99.200 -91.000 TYR 63 0.840 -3.030 0.882 -3.187 -99.200 -91.000 HIS 65 0.900 -4.709 12.593 -1.127 -99.200 -91.000 PHE 68 1.000 -5.089 12.746 -9.855 -99.200 -91.000 HIS 75 0.900 -11.199 19.194 8.399 -99.200 -91.000 HIS 76 0.900 -4.872 26.274 4.472 -99.200 -91.000 HIS 77 0.900 -12.447 26.306 5.072 -99.200 -91.000 HIS 78 0.900 -6.152 31.611 4.565 -99.200 -91.000 HIS 79 0.900 -14.459 35.122 8.977 -99.200 -91.000 HIS 80 0.900 -10.097 39.356 2.625 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jvmA16 MET 1 HA -0.00 0.01 0.14 -0.75 4.52 3.92 2jvmA16 MET 1 HB2 -0.00 0.02 0.03 -0.04 2.15 2.15 2jvmA16 MET 1 HB3 -0.00 -0.14 0.09 -0.04 2.03 1.93 2jvmA16 MET 1 HG2 -0.00 -0.01 -0.04 -0.04 2.63 2.54 2jvmA16 MET 1 HG3 -0.00 0.01 -0.25 -0.04 2.56 2.28 2jvmA16 MET 1 HE3 -0.00 -0.00 -0.00 -0.04 2.10 2.05 2jvmA16 ARG 2 H -0.00 0.10 0.05 -0.55 8.46 8.05 2jvmA16 ARG 2 HA -0.00 0.12 0.48 -0.75 4.34 4.18 2jvmA16 ARG 2 HB2 -0.00 -0.01 0.10 -0.04 1.90 1.95 2jvmA16 ARG 2 HB3 -0.00 -0.03 0.08 -0.04 1.80 1.80 2jvmA16 ARG 2 HG2 -0.00 0.02 0.06 -0.04 1.67 1.71 2jvmA16 ARG 2 HG3 -0.00 -0.02 0.01 -0.04 1.67 1.62 2jvmA16 ARG 2 HD2 -0.00 0.03 -0.31 -0.04 3.22 2.90 2jvmA16 ARG 2 HD3 -0.00 -0.01 -0.04 -0.04 3.22 3.13 2jvmA16 ARG 3 H -0.00 0.07 -0.06 -0.55 8.46 7.91 2jvmA16 ARG 3 HA -0.00 0.14 0.77 -0.75 4.34 4.49 2jvmA16 ARG 3 HB2 -0.00 -0.05 0.08 -0.04 1.90 1.89 2jvmA16 ARG 3 HB3 -0.00 0.02 0.19 -0.04 1.80 1.96 2jvmA16 ARG 3 HG2 -0.00 0.04 -0.01 -0.04 1.67 1.65 2jvmA16 ARG 3 HG3 -0.00 -0.00 0.02 -0.04 1.67 1.65 2jvmA16 ARG 3 HD2 -0.00 -0.02 0.02 -0.04 3.22 3.18 2jvmA16 ARG 3 HD3 -0.00 0.00 0.04 -0.04 3.22 3.22 2jvmA16 GLN 4 H -0.00 0.43 -0.43 -0.55 8.47 7.92 2jvmA16 GLN 4 HA -0.00 0.15 0.67 -0.75 4.36 4.42 2jvmA16 GLN 4 HB2 -0.00 0.05 -0.30 -0.04 2.15 1.85 2jvmA16 GLN 4 HB3 -0.00 0.17 0.02 -0.04 2.02 2.16 2jvmA16 GLN 4 HG2 -0.00 -0.06 -0.16 -0.04 2.40 2.14 2jvmA16 GLN 4 HG3 -0.00 -0.00 -0.03 -0.04 2.39 2.31 2jvmA16 GLN 4 HE21 -0.00 -0.02 -0.06 -0.04 6.97 6.84 2jvmA16 GLN 4 HE22 -0.00 -0.05 -0.02 -0.04 7.69 7.58 2jvmA16 PRO 5 HA -0.00 0.10 0.69 -0.51 4.44 4.72 2jvmA16 PRO 5 HB2 -0.00 0.06 -0.10 -0.04 2.28 2.20 2jvmA16 PRO 5 HB3 -0.00 0.01 0.03 -0.04 2.02 2.02 2jvmA16 PRO 5 HG2 -0.00 0.02 -0.02 -0.04 2.03 1.98 2jvmA16 PRO 5 HG3 -0.00 0.02 -0.03 -0.04 2.03 1.97 2jvmA16 PRO 5 HD2 -0.00 0.11 0.11 -0.04 3.68 3.86 2jvmA16 PRO 5 HD3 -0.00 0.12 -0.24 -0.04 3.65 3.49 2jvmA16 LYS 6 H 0.00 0.14 0.16 -0.55 8.42 8.16 2jvmA16 LYS 6 HA -0.00 0.16 0.82 -0.75 4.32 4.55 2jvmA16 LYS 6 HB2 0.00 -0.02 0.11 -0.04 1.87 1.92 2jvmA16 LYS 6 HB3 0.00 -0.00 -0.03 -0.04 1.79 1.72 2jvmA16 LYS 6 HG2 0.00 0.05 -0.06 -0.04 1.46 1.40 2jvmA16 LYS 6 HG3 0.00 0.03 -0.01 -0.04 1.46 1.44 2jvmA16 LYS 6 HD2 0.00 -0.02 -0.00 -0.04 1.69 1.63 2jvmA16 LYS 6 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 2jvmA16 LYS 6 HE2 0.00 0.02 -0.03 -0.04 2.99 2.94 2jvmA16 LYS 6 HE3 0.00 0.02 -0.01 -0.04 2.99 2.97 2jvmA16 THR 7 H -0.00 0.23 0.09 -0.55 8.28 8.05 2jvmA16 THR 7 HA 0.00 0.16 0.93 -0.75 4.39 4.73 2jvmA16 THR 7 HB -0.00 -0.00 0.08 -0.04 4.32 4.36 2jvmA16 THR 7 HG23 0.00 -0.01 -0.17 -0.04 1.22 1.00 2jvmA16 ARG 8 H 0.00 0.20 0.04 -0.55 8.46 8.15 2jvmA16 ARG 8 HA 0.00 0.13 0.81 -0.75 4.34 4.52 2jvmA16 ARG 8 HB2 0.00 -0.02 0.11 -0.04 1.90 1.95 2jvmA16 ARG 8 HB3 0.01 0.08 -0.05 -0.04 1.80 1.80 2jvmA16 ARG 8 HG2 0.01 0.04 -0.06 -0.04 1.67 1.62 2jvmA16 ARG 8 HG3 0.00 -0.05 -0.16 -0.04 1.67 1.43 2jvmA16 ARG 8 HD2 0.01 0.02 -0.04 -0.04 3.22 3.17 2jvmA16 ARG 8 HD3 0.01 0.01 -0.04 -0.04 3.22 3.15 2jvmA16 GLN 9 H 0.00 0.19 0.15 -0.55 8.47 8.26 2jvmA16 GLN 9 HA 0.00 0.08 0.52 -0.75 4.36 4.21 2jvmA16 GLN 9 HB2 0.00 0.04 0.10 -0.04 2.15 2.25 2jvmA16 GLN 9 HB3 0.00 -0.04 0.04 -0.04 2.02 1.98 2jvmA16 GLN 9 HG2 0.00 0.01 -0.03 -0.04 2.40 2.34 2jvmA16 GLN 9 HG3 0.00 0.07 0.05 -0.04 2.39 2.48 2jvmA16 GLN 9 HE21 0.00 0.01 0.03 -0.04 6.97 6.97 2jvmA16 GLN 9 HE22 -0.00 0.02 -0.00 -0.04 7.69 7.67 2jvmA16 GLU 10 H 0.00 0.16 0.12 -0.55 8.60 8.34 2jvmA16 GLU 10 HA 0.00 0.20 0.48 -0.75 4.29 4.22 2jvmA16 GLU 10 HB2 0.00 -0.01 0.11 -0.04 2.09 2.15 2jvmA16 GLU 10 HB3 0.00 -0.00 0.19 -0.04 1.99 2.14 2jvmA16 GLU 10 HG2 0.00 0.05 -0.05 -0.04 2.34 2.30 2jvmA16 GLU 10 HG3 0.00 0.04 0.04 -0.04 2.34 2.38 2jvmA16 SER 11 H 0.00 0.11 -0.78 -0.55 8.46 7.24 2jvmA16 SER 11 HA 0.00 0.11 0.49 -0.75 4.49 4.33 2jvmA16 SER 11 HB2 0.01 0.04 0.06 -0.04 3.95 4.02 2jvmA16 SER 11 HB3 0.01 0.01 -0.05 -0.04 3.93 3.86 2jvmA16 ALA 12 H 0.00 0.45 0.14 -0.55 8.40 8.45 2jvmA16 ALA 12 HA 0.00 0.11 0.48 -0.75 4.34 4.18 2jvmA16 ALA 12 HB3 0.00 0.00 0.07 -0.04 1.41 1.44 2jvmA16 ARG 13 H 0.00 0.14 -0.09 -0.55 8.46 7.96 2jvmA16 ARG 13 HA 0.00 0.10 0.60 -0.75 4.34 4.29 2jvmA16 ARG 13 HB2 0.00 0.09 -0.19 -0.04 1.90 1.76 2jvmA16 ARG 13 HB3 0.00 -0.02 0.06 -0.04 1.80 1.80 2jvmA16 ARG 13 HG2 0.00 -0.04 -0.11 -0.04 1.67 1.49 2jvmA16 ARG 13 HG3 0.00 0.05 0.08 -0.04 1.67 1.76 2jvmA16 ARG 13 HD2 -0.00 -0.03 -0.03 -0.04 3.22 3.12 2jvmA16 ARG 13 HD3 -0.00 0.03 -0.00 -0.04 3.22 3.21 2jvmA16 MET 14 H 0.00 0.15 0.09 -0.55 8.47 8.17 2jvmA16 MET 14 HA 0.00 0.14 0.41 -0.75 4.52 4.32 2jvmA16 MET 14 HB2 0.00 0.03 -0.18 -0.04 2.15 1.96 2jvmA16 MET 14 HB3 0.01 0.01 -0.03 -0.04 2.03 1.97 2jvmA16 MET 14 HG2 0.01 -0.02 0.04 -0.04 2.63 2.61 2jvmA16 MET 14 HG3 0.01 -0.01 0.18 -0.04 2.56 2.69 2jvmA16 MET 14 HE3 0.00 -0.01 0.02 -0.04 2.10 2.08 2jvmA16 SER 15 H 0.00 0.09 0.17 -0.55 8.46 8.18 2jvmA16 SER 15 HA 0.00 0.21 0.93 -0.75 4.49 4.88 2jvmA16 SER 15 HB2 0.00 0.03 -0.00 -0.04 3.95 3.94 2jvmA16 SER 15 HB3 0.00 0.07 0.08 -0.04 3.93 4.05 2jvmA16 ILE 16 H 0.00 0.18 0.18 -0.55 8.25 8.06 2jvmA16 ILE 16 HA -0.00 0.21 0.80 -0.75 4.18 4.43 2jvmA16 ILE 16 HB -0.00 0.00 -0.02 -0.04 1.89 1.83 2jvmA16 ILE 16 HG12 -0.00 0.01 -0.07 -0.04 1.49 1.39 2jvmA16 ILE 16 HG13 0.00 0.11 -0.47 -0.04 1.21 0.82 2jvmA16 ILE 16 HG23 -0.00 -0.01 0.10 -0.04 0.93 0.97 2jvmA16 ILE 16 HD13 0.00 -0.02 -0.07 -0.04 0.88 0.75 2jvmA16 GLU 17 H -0.00 0.08 0.13 -0.55 8.60 8.26 2jvmA16 GLU 17 HA -0.01 0.02 0.32 -0.75 4.29 3.86 2jvmA16 GLU 17 HB2 -0.01 0.27 0.10 -0.04 2.09 2.40 2jvmA16 GLU 17 HB3 -0.01 -0.10 0.22 -0.04 1.99 2.06 2jvmA16 GLU 17 HG2 -0.00 -0.10 -0.28 -0.04 2.34 1.91 2jvmA16 GLU 17 HG3 -0.01 0.03 -0.05 -0.04 2.34 2.27 2jvmA16 ALA 18 H -0.01 0.14 0.17 -0.55 8.40 8.15 2jvmA16 ALA 18 HA -0.01 0.26 0.87 -0.75 4.34 4.70 2jvmA16 ALA 18 HB3 -0.02 0.01 -0.03 -0.04 1.41 1.33 2jvmA16 PRO 19 HA -0.03 0.02 0.53 -0.51 4.44 4.45 2jvmA16 PRO 19 HB2 -0.03 0.00 0.10 -0.04 2.28 2.31 2jvmA16 PRO 19 HB3 -0.02 0.12 0.11 -0.04 2.02 2.20 2jvmA16 PRO 19 HG2 -0.01 0.04 0.08 -0.04 2.03 2.10 2jvmA16 PRO 19 HG3 -0.01 0.04 0.04 -0.04 2.03 2.06 2jvmA16 PRO 19 HD2 -0.02 0.09 0.19 -0.04 3.68 3.90 2jvmA16 PRO 19 HD3 -0.01 0.19 0.18 -0.04 3.65 3.97 2jvmA16 GLU 20 H -0.05 0.14 0.23 -0.55 8.60 8.37 2jvmA16 GLU 20 HA -0.05 0.04 0.54 -0.75 4.29 4.06 2jvmA16 GLU 20 HB2 -0.05 0.02 0.14 -0.04 2.09 2.16 2jvmA16 GLU 20 HB3 -0.08 -0.03 0.20 -0.04 1.99 2.05 2jvmA16 GLU 20 HG2 -0.09 0.00 -0.26 -0.04 2.34 1.95 2jvmA16 GLU 20 HG3 -0.05 0.02 -0.01 -0.04 2.34 2.25 2jvmA16 THR 21 H -0.07 0.16 0.25 -0.55 8.28 8.08 2jvmA16 THR 21 HA -0.13 0.25 0.82 -0.75 4.39 4.57 2jvmA16 THR 21 HB -0.05 -0.05 0.13 -0.04 4.32 4.30 2jvmA16 THR 21 HG23 -0.04 0.01 -0.09 -0.04 1.22 1.06 2jvmA16 VAL 22 H -0.21 0.46 0.33 -0.55 8.24 8.26 2jvmA16 VAL 22 HA -0.05 0.16 0.97 -0.75 4.13 4.46 2jvmA16 VAL 22 HB -0.21 -0.04 0.06 -0.04 2.12 1.88 2jvmA16 VAL 22 HG13 0.10 -0.00 -0.13 -0.04 0.97 0.89 2jvmA16 VAL 22 HG23 -0.16 0.04 -0.18 -0.04 0.95 0.61 2jvmA16 VAL 23 H -0.01 0.19 0.17 -0.55 8.24 8.04 2jvmA16 VAL 23 HA 0.01 0.38 1.02 -0.75 4.13 4.79 2jvmA16 VAL 23 HB -0.03 -0.03 0.13 -0.04 2.12 2.14 2jvmA16 VAL 23 HG13 -0.06 0.00 -0.22 -0.04 0.97 0.66 2jvmA16 VAL 23 HG23 -0.01 0.02 -0.11 -0.04 0.95 0.80 2jvmA16 VAL 24 H -0.06 0.81 0.36 -0.55 8.24 8.80 2jvmA16 VAL 24 HA -0.09 0.15 0.93 -0.75 4.13 4.36 2jvmA16 VAL 24 HB -0.09 -0.17 0.06 -0.04 2.12 1.88 2jvmA16 VAL 24 HG13 0.04 0.00 -0.27 -0.04 0.97 0.71 2jvmA16 VAL 24 HG23 -0.02 0.03 -0.21 -0.04 0.95 0.71 2jvmA16 SER 25 H -0.17 0.14 0.22 -0.55 8.46 8.10 2jvmA16 SER 25 HA -0.78 0.09 0.93 -0.75 4.49 3.98 2jvmA16 SER 25 HB2 -0.21 0.01 0.08 -0.04 3.95 3.79 2jvmA16 SER 25 HB3 -0.13 0.03 0.07 -0.04 3.93 3.86 2jvmA16 THR 26 H -0.15 -0.08 0.10 -0.55 8.28 7.60 2jvmA16 THR 26 HA -0.05 0.08 0.52 -0.75 4.39 4.19 2jvmA16 THR 26 HB -0.02 0.02 0.01 -0.04 4.32 4.30 2jvmA16 THR 26 HG23 0.10 -0.04 0.05 -0.04 1.22 1.29 2jvmA16 TRP 27 H 0.21 0.16 0.19 -0.55 7.97 7.98 2jvmA16 TRP 27 HA 0.02 0.13 0.40 -0.75 4.62 4.42 2jvmA16 TRP 27 HB2 0.06 -0.00 0.10 -0.04 3.23 3.34 2jvmA16 TRP 27 HB3 0.02 0.02 0.12 -0.04 3.23 3.34 2jvmA16 TRP 27 HD1 0.07 -0.03 0.08 -0.04 7.22 7.29 2jvmA16 TRP 27 HE1 0.06 -0.01 0.03 -0.04 10.20 10.23 2jvmA16 TRP 27 HE3 -0.37 0.02 0.00 -0.04 7.59 7.21 2jvmA16 TRP 27 HZ2 -0.26 -0.01 -0.00 -0.04 7.44 7.13 2jvmA16 TRP 27 HZ3 -0.49 -0.01 -0.21 -0.04 7.13 6.38 2jvmA16 TRP 27 HH2 -0.49 0.02 -0.04 -0.04 7.19 6.65 2jvmA16 LYS 28 H 0.19 0.03 -0.21 -0.55 8.42 7.88 2jvmA16 LYS 28 HA 0.16 0.37 0.99 -0.75 4.32 5.09 2jvmA16 LYS 28 HB2 0.21 -0.09 0.04 -0.04 1.87 1.98 2jvmA16 LYS 28 HB3 0.32 0.05 -0.10 -0.04 1.79 2.02 2jvmA16 LYS 28 HG2 0.17 0.09 -0.09 -0.04 1.46 1.59 2jvmA16 LYS 28 HG3 0.20 -0.11 -0.33 -0.04 1.46 1.19 2jvmA16 LYS 28 HD2 0.08 -0.04 -0.08 -0.04 1.69 1.61 2jvmA16 LYS 28 HD3 0.12 0.03 -0.13 -0.04 1.68 1.66 2jvmA16 LYS 28 HE2 0.09 0.02 -0.11 -0.04 2.99 2.95 2jvmA16 LYS 28 HE3 0.08 -0.02 -0.08 -0.04 2.99 2.93 2jvmA16 VAL 29 H 0.03 0.61 0.20 -0.55 8.24 8.52 2jvmA16 VAL 29 HA -0.07 0.17 0.89 -0.75 4.13 4.36 2jvmA16 VAL 29 HB -0.58 -0.01 -0.16 -0.04 2.12 1.33 2jvmA16 VAL 29 HG13 -0.34 0.02 -0.04 -0.04 0.97 0.56 2jvmA16 VAL 29 HG23 -0.21 0.01 -0.32 -0.04 0.95 0.39 2jvmA16 ALA 30 H -0.53 0.16 0.10 -0.55 8.40 7.58 2jvmA16 ALA 30 HA -1.17 0.24 0.88 -0.75 4.34 3.53 2jvmA16 ALA 30 HB3 -1.43 0.00 0.02 -0.04 1.41 -0.04 2jvmA16 CYS 31 H -0.33 0.80 0.40 -0.55 8.50 8.81 2jvmA16 CYS 31 HA -0.09 0.13 0.83 -0.75 4.58 4.70 2jvmA16 CYS 31 HB2 -0.01 0.01 0.02 -0.04 2.97 2.94 2jvmA16 CYS 31 HB3 0.12 0.01 0.15 -0.04 2.97 3.20 2jvmA16 ASP 32 H -0.14 0.25 0.10 -0.55 8.40 8.06 2jvmA16 ASP 32 HA -0.28 0.26 0.61 -0.75 4.63 4.46 2jvmA16 ASP 32 HB2 -0.17 -0.01 -0.30 -0.04 2.71 2.18 2jvmA16 ASP 32 HB3 -0.14 0.12 -0.14 -0.04 2.70 2.51 2jvmA16 GLY 33 H -0.37 0.00 -0.03 -0.55 8.43 7.49 2jvmA16 GLY 33 HA2 -0.19 -0.06 0.37 -0.51 4.01 3.61 2jvmA16 GLY 33 HA3 -0.21 0.19 0.75 -0.51 4.01 4.23 2jvmA16 GLY 34 H -0.09 0.75 0.19 -0.55 8.43 8.73 2jvmA16 GLY 34 HA2 -0.04 0.14 0.88 -0.51 4.01 4.48 2jvmA16 GLY 34 HA3 -0.04 -0.08 0.46 -0.51 4.01 3.83 2jvmA16 GLU 35 H -0.04 0.07 0.14 -0.55 8.60 8.23 2jvmA16 GLU 35 HA -0.03 0.12 0.57 -0.75 4.29 4.19 2jvmA16 GLU 35 HB2 -0.03 0.03 0.06 -0.04 2.09 2.11 2jvmA16 GLU 35 HB3 -0.02 -0.04 0.14 -0.04 1.99 2.02 2jvmA16 GLU 35 HG2 -0.02 0.03 0.05 -0.04 2.34 2.36 2jvmA16 GLU 35 HG3 -0.02 0.02 0.06 -0.04 2.34 2.36 2jvmA16 GLY 36 H -0.03 0.10 0.10 -0.55 8.43 8.05 2jvmA16 GLY 36 HA2 -0.05 0.02 0.32 -0.51 4.01 3.80 2jvmA16 GLY 36 HA3 -0.03 0.04 0.34 -0.51 4.01 3.85 2jvmA16 ALA 37 H -0.06 0.17 0.18 -0.55 8.40 8.14 2jvmA16 ALA 37 HA -0.06 0.04 0.26 -0.75 4.34 3.83 2jvmA16 ALA 37 HB3 -0.02 0.04 0.01 -0.04 1.41 1.39 2jvmA16 LEU 38 H -0.06 0.59 -0.45 -0.55 8.37 7.91 2jvmA16 LEU 38 HA -0.03 0.18 0.84 -0.75 4.35 4.58 2jvmA16 LEU 38 HB2 -0.03 0.04 -0.19 -0.04 1.64 1.41 2jvmA16 LEU 38 HB3 -0.04 -0.21 0.23 -0.04 1.64 1.58 2jvmA16 LEU 38 HG -0.02 -0.06 0.03 -0.04 1.64 1.54 2jvmA16 LEU 38 HD13 -0.02 -0.00 -0.06 -0.04 0.93 0.81 2jvmA16 LEU 38 HD23 -0.02 0.03 -0.00 -0.04 0.89 0.86 2jvmA16 GLY 39 H -0.05 0.43 -0.19 -0.55 8.43 8.08 2jvmA16 GLY 39 HA2 -0.04 0.01 0.24 -0.51 4.01 3.72 2jvmA16 GLY 39 HA3 -0.14 -0.03 0.62 -0.51 4.01 3.95 2jvmA16 HIS 40 H -0.33 0.01 -0.08 -0.55 8.41 7.47 2jvmA16 HIS 40 HA -0.04 0.19 0.68 -0.75 4.63 4.71 2jvmA16 HIS 40 HB2 -0.14 0.08 0.06 -0.04 3.26 3.22 2jvmA16 HIS 40 HB3 -0.02 -0.02 -0.00 -0.04 3.20 3.11 2jvmA16 HIS 40 HD2 0.03 -0.00 -0.10 -0.04 6.97 6.85 2jvmA16 HIS 40 HE1 -0.13 0.06 -0.17 -0.04 7.75 7.46 2jvmA16 PRO 41 HA -0.01 -0.01 0.40 -0.51 4.44 4.31 2jvmA16 PRO 41 HB2 -0.01 0.03 -0.03 -0.04 2.28 2.23 2jvmA16 PRO 41 HB3 0.00 0.03 0.07 -0.04 2.02 2.08 2jvmA16 PRO 41 HG2 -0.00 0.03 0.06 -0.04 2.03 2.08 2jvmA16 PRO 41 HG3 0.01 0.05 0.08 -0.04 2.03 2.13 2jvmA16 PRO 41 HD2 0.02 0.07 0.16 -0.04 3.68 3.89 2jvmA16 PRO 41 HD3 0.04 0.17 0.19 -0.04 3.65 4.00 2jvmA16 ARG 42 H -0.03 0.04 0.16 -0.55 8.46 8.07 2jvmA16 ARG 42 HA -0.10 0.34 0.53 -0.75 4.34 4.36 2jvmA16 ARG 42 HB2 -0.09 -0.04 0.08 -0.04 1.90 1.82 2jvmA16 ARG 42 HB3 -0.02 -0.05 0.14 -0.04 1.80 1.83 2jvmA16 ARG 42 HG2 -0.13 -0.03 -0.32 -0.04 1.67 1.15 2jvmA16 ARG 42 HG3 -0.30 0.03 -0.27 -0.04 1.67 1.10 2jvmA16 ARG 42 HD2 -0.09 -0.02 -0.11 -0.04 3.22 2.95 2jvmA16 ARG 42 HD3 -0.12 -0.01 -0.10 -0.04 3.22 2.95 2jvmA16 VAL 43 H -0.05 0.75 0.44 -0.55 8.24 8.83 2jvmA16 VAL 43 HA 0.08 0.15 0.86 -0.75 4.13 4.47 2jvmA16 VAL 43 HB -0.04 -0.08 0.01 -0.04 2.12 1.97 2jvmA16 VAL 43 HG13 0.07 0.01 0.00 -0.04 0.97 1.01 2jvmA16 VAL 43 HG23 -0.18 0.11 -0.13 -0.04 0.95 0.70 2jvmA16 TRP 44 H 0.28 0.20 0.13 -0.55 7.97 8.02 2jvmA16 TRP 44 HA -0.01 0.27 1.07 -0.75 4.62 5.19 2jvmA16 TRP 44 HB2 0.01 -0.02 0.15 -0.04 3.23 3.32 2jvmA16 TRP 44 HB3 0.00 0.03 -0.05 -0.04 3.23 3.18 2jvmA16 TRP 44 HD1 0.00 0.02 -0.13 -0.04 7.22 7.06 2jvmA16 TRP 44 HE1 -0.00 0.02 -0.12 -0.04 10.20 10.05 2jvmA16 TRP 44 HE3 -0.01 0.04 -0.37 -0.04 7.59 7.21 2jvmA16 TRP 44 HZ2 -0.00 0.00 -0.07 -0.04 7.44 7.33 2jvmA16 TRP 44 HZ3 -0.01 0.08 -0.14 -0.04 7.13 7.02 2jvmA16 TRP 44 HH2 -0.01 -0.00 -0.05 -0.04 7.19 7.09 2jvmA16 LEU 45 H 0.01 0.56 0.33 -0.55 8.37 8.72 2jvmA16 LEU 45 HA 0.11 0.18 0.84 -0.75 4.35 4.72 2jvmA16 LEU 45 HB2 -0.02 -0.01 -0.00 -0.04 1.64 1.57 2jvmA16 LEU 45 HB3 0.06 0.05 0.06 -0.04 1.64 1.77 2jvmA16 LEU 45 HG 0.04 -0.02 -0.18 -0.04 1.64 1.45 2jvmA16 LEU 45 HD13 0.12 -0.00 -0.02 -0.04 0.93 0.98 2jvmA16 LEU 45 HD23 0.13 0.03 -0.08 -0.04 0.89 0.93 2jvmA16 SER 46 H 0.09 0.18 0.20 -0.55 8.46 8.39 2jvmA16 SER 46 HA 0.14 0.35 1.19 -0.75 4.49 5.41 2jvmA16 SER 46 HB2 0.12 -0.03 -0.09 -0.04 3.95 3.91 2jvmA16 SER 46 HB3 0.10 -0.05 -0.00 -0.04 3.93 3.94 2jvmA16 ILE 47 H 0.22 0.69 0.25 -0.55 8.25 8.86 2jvmA16 ILE 47 HA 0.08 0.12 0.53 -0.75 4.18 4.15 2jvmA16 ILE 47 HB 0.42 -0.04 0.04 -0.04 1.89 2.28 2jvmA16 ILE 47 HG12 0.08 -0.01 -0.19 -0.04 1.49 1.33 2jvmA16 ILE 47 HG13 0.08 0.04 -0.13 -0.04 1.21 1.16 2jvmA16 ILE 47 HG23 0.08 -0.00 -0.41 -0.04 0.93 0.56 2jvmA16 ILE 47 HD13 -0.06 -0.01 -0.27 -0.04 0.88 0.50 2jvmA16 PRO 48 HA 0.06 0.06 0.51 -0.51 4.44 4.55 2jvmA16 PRO 48 HB2 -0.16 -0.13 0.21 -0.04 2.28 2.16 2jvmA16 PRO 48 HB3 -0.06 0.05 0.16 -0.04 2.02 2.13 2jvmA16 PRO 48 HG2 -0.17 0.09 0.24 -0.04 2.03 2.15 2jvmA16 PRO 48 HG3 -0.04 0.08 0.16 -0.04 2.03 2.19 2jvmA16 PRO 48 HD2 -0.10 0.28 0.07 -0.04 3.68 3.88 2jvmA16 PRO 48 HD3 0.00 0.34 0.38 -0.04 3.65 4.34 2jvmA16 HIS 49 H 0.19 0.21 0.22 -0.55 8.41 8.48 2jvmA16 HIS 49 HA -0.00 0.12 0.32 -0.75 4.63 4.31 2jvmA16 HIS 49 HB2 -0.19 -0.00 0.07 -0.04 3.26 3.10 2jvmA16 HIS 49 HB3 -0.25 0.04 0.11 -0.04 3.20 3.05 2jvmA16 HIS 49 HD2 -0.19 -0.04 0.15 -0.04 6.97 6.84 2jvmA16 HIS 49 HE1 -1.50 -0.03 0.02 -0.04 7.75 6.19 2jvmA16 GLU 50 H -0.01 -0.04 -0.44 -0.55 8.60 7.56 2jvmA16 GLU 50 HA -0.01 0.17 0.56 -0.75 4.29 4.26 2jvmA16 GLU 50 HB2 -0.03 0.06 0.05 -0.04 2.09 2.13 2jvmA16 GLU 50 HB3 -0.03 -0.02 0.05 -0.04 1.99 1.94 2jvmA16 GLU 50 HG2 -0.07 -0.17 0.01 -0.04 2.34 2.07 2jvmA16 GLU 50 HG3 -0.10 0.09 -0.19 -0.04 2.34 2.10 2jvmA16 THR 51 H -0.13 0.08 -0.24 -0.55 8.28 7.44 2jvmA16 THR 51 HA -0.12 0.25 0.87 -0.75 4.39 4.64 2jvmA16 THR 51 HB -1.01 0.02 0.01 -0.04 4.32 3.29 2jvmA16 THR 51 HG23 -0.24 -0.00 -0.07 -0.04 1.22 0.86 2jvmA16 GLY 52 H -0.19 0.45 0.20 -0.55 8.43 8.34 2jvmA16 GLY 52 HA2 -0.01 -0.01 0.28 -0.51 4.01 3.76 2jvmA16 GLY 52 HA3 -0.32 0.23 0.85 -0.51 4.01 4.26 2jvmA16 PHE 53 H -0.41 0.14 0.09 -0.55 8.34 7.62 2jvmA16 PHE 53 HA 0.01 0.13 0.72 -0.75 4.62 4.73 2jvmA16 PHE 53 HB2 0.04 0.09 -0.02 -0.04 3.15 3.22 2jvmA16 PHE 53 HB3 -0.04 0.04 -0.18 -0.04 3.06 2.84 2jvmA16 PHE 53 HD2 -0.46 0.03 -0.40 -0.04 7.28 6.41 2jvmA16 PHE 53 HE2 -0.05 0.04 -0.09 -0.04 7.38 7.23 2jvmA16 PHE 53 HZ 0.02 0.01 -0.05 -0.04 7.32 7.25 2jvmA16 VAL 54 H 0.22 0.78 0.30 -0.55 8.24 8.99 2jvmA16 VAL 54 HA -0.06 0.16 1.08 -0.75 4.13 4.56 2jvmA16 VAL 54 HB 0.05 -0.00 -0.01 -0.04 2.12 2.11 2jvmA16 VAL 54 HG13 0.17 -0.01 -0.03 -0.04 0.97 1.05 2jvmA16 VAL 54 HG23 0.07 -0.01 -0.18 -0.04 0.95 0.79 2jvmA16 GLU 55 H 0.04 0.18 0.12 -0.55 8.60 8.40 2jvmA16 GLU 55 HA 0.15 0.18 0.94 -0.75 4.29 4.80 2jvmA16 GLU 55 HB2 0.08 0.00 0.03 -0.04 2.09 2.16 2jvmA16 GLU 55 HB3 0.11 0.05 -0.00 -0.04 1.99 2.11 2jvmA16 GLU 55 HG2 0.23 0.04 -0.06 -0.04 2.34 2.51 2jvmA16 GLU 55 HG3 0.36 -0.04 -0.20 -0.04 2.34 2.42 2jvmA16 CYS 56 H 0.14 0.60 0.25 -0.55 8.50 8.93 2jvmA16 CYS 56 HA 0.13 -0.01 0.53 -0.75 4.58 4.47 2jvmA16 CYS 56 HB2 0.22 0.08 0.21 -0.04 2.97 3.44 2jvmA16 CYS 56 HB3 0.16 0.27 0.37 -0.04 2.97 3.72 2jvmA16 GLY 57 H 0.04 0.13 0.22 -0.55 8.43 8.28 2jvmA16 GLY 57 HA2 -0.07 0.18 0.50 -0.51 4.01 4.11 2jvmA16 GLY 57 HA3 -0.20 0.02 0.36 -0.51 4.01 3.68 2jvmA16 TYR 58 H 0.11 -0.08 -0.36 -0.55 8.29 7.41 2jvmA16 TYR 58 HA -0.05 0.24 0.85 -0.75 4.56 4.84 2jvmA16 TYR 58 HB2 -0.32 -0.06 0.04 -0.04 3.06 2.68 2jvmA16 TYR 58 HB3 -0.19 0.02 0.01 -0.04 2.98 2.78 2jvmA16 TYR 58 HD2 -0.14 -0.04 0.00 -0.04 7.15 6.93 2jvmA16 TYR 58 HE2 -0.07 0.00 -0.02 -0.04 6.85 6.72 2jvmA16 CYS 59 H 0.14 0.08 -0.02 -0.55 8.50 8.16 2jvmA16 CYS 59 HA 0.08 0.20 0.56 -0.75 4.58 4.67 2jvmA16 CYS 59 HB2 0.18 0.12 -0.24 -0.04 2.97 3.00 2jvmA16 CYS 59 HB3 0.19 -0.08 -0.06 -0.04 2.97 2.98 2jvmA16 ASP 60 H 0.05 0.18 0.06 -0.55 8.40 8.14 2jvmA16 ASP 60 HA 0.05 0.19 0.36 -0.75 4.63 4.48 2jvmA16 ASP 60 HB2 0.03 0.02 0.07 -0.04 2.71 2.79 2jvmA16 ASP 60 HB3 0.02 -0.01 0.13 -0.04 2.70 2.80 2jvmA16 ARG 61 H 0.09 0.28 -0.92 -0.55 8.46 7.36 2jvmA16 ARG 61 HA -0.05 0.16 0.82 -0.75 4.34 4.52 2jvmA16 ARG 61 HB2 0.18 -0.08 0.15 -0.04 1.90 2.12 2jvmA16 ARG 61 HB3 0.11 0.04 0.01 -0.04 1.80 1.92 2jvmA16 ARG 61 HG2 0.07 -0.11 -0.07 -0.04 1.67 1.52 2jvmA16 ARG 61 HG3 0.08 -0.01 0.06 -0.04 1.67 1.77 2jvmA16 ARG 61 HD2 -0.10 0.04 0.07 -0.04 3.22 3.19 2jvmA16 ARG 61 HD3 -0.06 0.03 0.05 -0.04 3.22 3.20 2jvmA16 ARG 62 H -0.15 0.31 0.17 -0.55 8.46 8.24 2jvmA16 ARG 62 HA 0.11 0.32 1.04 -0.75 4.34 5.05 2jvmA16 ARG 62 HB2 0.02 0.04 -0.13 -0.04 1.90 1.79 2jvmA16 ARG 62 HB3 -0.02 -0.02 0.08 -0.04 1.80 1.80 2jvmA16 ARG 62 HG2 0.13 0.00 -0.25 -0.04 1.67 1.51 2jvmA16 ARG 62 HG3 0.18 -0.02 -0.15 -0.04 1.67 1.64 2jvmA16 ARG 62 HD2 -0.02 0.00 -0.10 -0.04 3.22 3.06 2jvmA16 ARG 62 HD3 0.03 -0.01 -0.13 -0.04 3.22 3.07 2jvmA16 TYR 63 H 0.28 0.60 0.32 -0.55 8.29 8.93 2jvmA16 TYR 63 HA 0.04 0.25 1.06 -0.75 4.56 5.16 2jvmA16 TYR 63 HB2 0.05 -0.04 0.08 -0.04 3.06 3.10 2jvmA16 TYR 63 HB3 0.01 0.02 -0.06 -0.04 2.98 2.91 2jvmA16 TYR 63 HD2 0.01 0.06 -0.13 -0.04 7.15 7.04 2jvmA16 TYR 63 HE2 -0.01 -0.02 -0.11 -0.04 6.85 6.67 2jvmA16 ILE 64 H 0.11 0.84 0.42 -0.55 8.25 9.07 2jvmA16 ILE 64 HA 0.24 0.13 1.02 -0.75 4.18 4.81 2jvmA16 ILE 64 HB 0.08 -0.06 -0.01 -0.04 1.89 1.85 2jvmA16 ILE 64 HG12 0.05 0.02 -0.20 -0.04 1.49 1.32 2jvmA16 ILE 64 HG13 0.04 0.02 -0.13 -0.04 1.21 1.10 2jvmA16 ILE 64 HG23 0.30 0.06 -0.12 -0.04 0.93 1.13 2jvmA16 ILE 64 HD13 0.10 0.02 -0.29 -0.04 0.88 0.68 2jvmA16 HIS 65 H 0.22 0.65 0.34 -0.55 8.41 9.08 2jvmA16 HIS 65 HA -0.15 0.39 0.78 -0.75 4.63 4.91 2jvmA16 HIS 65 HB2 -0.25 0.06 0.07 -0.04 3.26 3.11 2jvmA16 HIS 65 HB3 -0.01 -0.05 0.15 -0.04 3.20 3.26 2jvmA16 HIS 65 HD2 -1.32 0.06 -0.17 -0.04 6.97 5.50 2jvmA16 HIS 65 HE1 -0.07 0.01 0.04 -0.04 7.75 7.68 2jvmA16 GLU 66 H -0.77 0.51 0.24 -0.55 8.60 8.03 2jvmA16 GLU 66 HA -0.10 0.08 0.27 -0.75 4.29 3.79 2jvmA16 GLU 66 HB2 -0.11 0.08 0.00 -0.04 2.09 2.02 2jvmA16 GLU 66 HB3 -0.26 0.02 -0.04 -0.04 1.99 1.66 2jvmA16 GLU 66 HG2 -0.75 0.02 0.12 -0.04 2.34 1.69 2jvmA16 GLU 66 HG3 -0.10 0.01 -0.14 -0.04 2.34 2.07 2jvmA16 SER 67 H 0.26 0.12 -0.31 -0.55 8.46 7.98 2jvmA16 SER 67 HA 0.10 -0.03 0.10 -0.75 4.49 3.90 2jvmA16 SER 67 HB2 0.24 -0.05 0.02 -0.04 3.95 4.11 2jvmA16 SER 67 HB3 0.31 0.07 -0.05 -0.04 3.93 4.23 2jvmA16 PHE 68 H 0.32 0.17 -0.45 -0.55 8.34 7.83 2jvmA16 PHE 68 HA 0.08 0.18 0.65 -0.75 4.62 4.79 2jvmA16 PHE 68 HB2 0.15 -0.09 0.09 -0.04 3.15 3.26 2jvmA16 PHE 68 HB3 0.13 0.06 0.08 -0.04 3.06 3.29 2jvmA16 PHE 68 HD2 0.09 -0.05 -0.07 -0.04 7.28 7.21 2jvmA16 PHE 68 HE2 -0.09 -0.04 -0.03 -0.04 7.38 7.17 2jvmA16 PHE 68 HZ 0.07 -0.05 -0.02 -0.04 7.32 7.27 2jvmA16 ALA 69 H 0.11 0.16 -0.33 -0.55 8.40 7.79 2jvmA16 ALA 69 HA -0.08 0.10 0.49 -0.75 4.34 4.10 2jvmA16 ALA 69 HB3 0.01 -0.02 -0.01 -0.04 1.41 1.34 2jvmA16 ALA 70 H -0.00 0.41 -0.01 -0.55 8.40 8.24 2jvmA16 ALA 70 HA -0.04 0.21 0.86 -0.75 4.34 4.62 2jvmA16 ALA 70 HB3 -0.02 -0.03 0.03 -0.04 1.41 1.35 2jvmA16 ALA 71 H 0.00 0.23 0.16 -0.55 8.40 8.25 2jvmA16 ALA 71 HA 0.04 0.12 0.49 -0.75 4.34 4.23 2jvmA16 ALA 71 HB3 0.02 0.06 -0.05 -0.04 1.41 1.39 2jvmA16 LYS 72 H 0.07 0.18 0.11 -0.55 8.42 8.22 2jvmA16 LYS 72 HA 0.03 0.09 0.76 -0.75 4.32 4.45 2jvmA16 LYS 72 HB2 0.13 -0.08 0.05 -0.04 1.87 1.93 2jvmA16 LYS 72 HB3 0.10 0.02 0.05 -0.04 1.79 1.92 2jvmA16 LYS 72 HG2 0.10 0.27 -0.27 -0.04 1.46 1.52 2jvmA16 LYS 72 HG3 0.09 -0.06 0.06 -0.04 1.46 1.50 2jvmA16 LYS 72 HD2 0.17 -0.03 -0.00 -0.04 1.69 1.78 2jvmA16 LYS 72 HD3 0.11 -0.03 -0.07 -0.04 1.68 1.65 2jvmA16 LYS 72 HE2 0.14 0.15 -0.02 -0.04 2.99 3.22 2jvmA16 LYS 72 HE3 0.12 -0.02 0.00 -0.04 2.99 3.05 2jvmA16 LEU 73 H 0.05 0.10 0.11 -0.55 8.37 8.08 2jvmA16 LEU 73 HA 0.03 0.08 0.60 -0.75 4.35 4.31 2jvmA16 LEU 73 HB2 0.12 -0.03 0.10 -0.04 1.64 1.79 2jvmA16 LEU 73 HB3 0.03 0.07 -0.02 -0.04 1.64 1.69 2jvmA16 LEU 73 HG 0.03 0.04 -0.00 -0.04 1.64 1.66 2jvmA16 LEU 73 HD13 0.03 -0.02 0.05 -0.04 0.93 0.95 2jvmA16 LEU 73 HD23 0.05 0.01 0.00 -0.04 0.89 0.91 2jvmA16 GLU 74 H -0.00 0.12 0.16 -0.55 8.60 8.33 2jvmA16 GLU 74 HA -0.03 0.01 0.23 -0.75 4.29 3.75 2jvmA16 GLU 74 HB2 0.04 0.03 0.17 -0.04 2.09 2.28 2jvmA16 GLU 74 HB3 -0.05 0.00 -0.01 -0.04 1.99 1.90 2jvmA16 GLU 74 HG2 -0.00 0.06 0.03 -0.04 2.34 2.38 2jvmA16 GLU 74 HG3 0.02 0.03 0.01 -0.04 2.34 2.36 2jvmA16 HIS 75 H 0.00 0.12 0.19 -0.55 8.41 8.17 2jvmA16 HIS 75 HA 0.01 0.17 0.64 -0.75 4.63 4.70 2jvmA16 HIS 75 HB2 0.03 0.03 0.02 -0.04 3.26 3.29 2jvmA16 HIS 75 HB3 0.03 -0.02 0.20 -0.04 3.20 3.37 2jvmA16 HIS 75 HD2 0.05 -0.03 0.07 -0.04 6.97 7.01 2jvmA16 HIS 75 HE1 0.03 -0.05 -0.06 -0.04 7.75 7.63 2jvmA16 HIS 76 H -0.24 0.07 -0.01 -0.55 8.41 7.68 2jvmA16 HIS 76 HA -0.08 0.22 0.93 -0.75 4.63 4.94 2jvmA16 HIS 76 HB2 -0.04 0.05 -0.04 -0.04 3.26 3.20 2jvmA16 HIS 76 HB3 -0.10 -0.05 0.16 -0.04 3.20 3.17 2jvmA16 HIS 76 HD2 -0.06 -0.02 0.03 -0.04 6.97 6.88 2jvmA16 HIS 76 HE1 -0.00 0.00 -0.05 -0.04 7.75 7.65 2jvmA16 HIS 77 H -0.16 0.25 0.02 -0.55 8.41 7.98 2jvmA16 HIS 77 HA -0.23 0.15 0.97 -0.75 4.63 4.77 2jvmA16 HIS 77 HB2 -0.05 -0.01 -0.01 -0.04 3.26 3.14 2jvmA16 HIS 77 HB3 -0.03 0.18 0.01 -0.04 3.20 3.32 2jvmA16 HIS 77 HD2 -0.04 0.03 -0.18 -0.04 6.97 6.74 2jvmA16 HIS 77 HE1 -0.01 0.00 -0.04 -0.04 7.75 7.66 2jvmA16 HIS 78 H 0.02 0.12 0.15 -0.55 8.41 8.16 2jvmA16 HIS 78 HA 0.03 0.22 0.80 -0.75 4.63 4.92 2jvmA16 HIS 78 HB2 0.04 -0.01 0.01 -0.04 3.26 3.27 2jvmA16 HIS 78 HB3 0.05 -0.06 0.08 -0.04 3.20 3.22 2jvmA16 HIS 78 HD2 -0.01 0.03 -0.01 -0.04 6.97 6.93 2jvmA16 HIS 78 HE1 0.08 0.02 -0.06 -0.04 7.75 7.74 2jvmA16 HIS 79 H 0.22 0.20 0.00 -0.55 8.41 8.29 2jvmA16 HIS 79 HA 0.07 0.14 0.63 -0.75 4.63 4.71 2jvmA16 HIS 79 HB2 0.03 0.07 -0.13 -0.04 3.26 3.19 2jvmA16 HIS 79 HB3 0.03 -0.01 0.14 -0.04 3.20 3.31 2jvmA16 HIS 79 HD2 0.01 -0.05 -0.13 -0.04 6.97 6.75 2jvmA16 HIS 79 HE1 -0.00 0.00 -0.02 -0.04 7.75 7.69 2jvmA16 HIS 80 H -0.01 0.20 -0.07 -0.55 8.41 7.99 2jvmA16 HIS 80 HA -0.01 0.20 0.51 -0.75 4.63 4.58 2jvmA16 HIS 80 HB2 -0.03 -0.02 0.00 -0.04 3.26 3.18 2jvmA16 HIS 80 HB3 -0.06 0.03 0.06 -0.04 3.20 3.19 2jvmA16 HIS 80 HD2 -0.03 0.00 0.03 -0.04 6.97 6.93 2jvmA16 HIS 80 HE1 -0.02 0.01 0.00 -0.04 7.75 7.69