============================================================================= 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 -0.034 11.883 1.341 -99.200 -91.000 TRP6 27 1.020 -0.348 12.449 -0.929 -99.200 -91.000 HIS 40 0.900 3.177 -5.924 -4.195 -99.200 -91.000 TRP 44 1.040 4.516 -1.104 5.317 -99.200 -91.000 TRP6 44 1.020 2.696 0.134 6.168 -99.200 -91.000 HIS 49 0.900 3.338 13.753 0.091 -99.200 -91.000 PHE 53 1.000 -2.093 9.860 -11.202 -99.200 -91.000 TYR 58 0.840 7.944 -4.767 -5.416 -99.200 -91.000 TYR 63 0.840 -2.873 0.547 -4.265 -99.200 -91.000 HIS 65 0.900 -4.398 12.440 -1.292 -99.200 -91.000 PHE 68 1.000 -6.994 11.780 -10.276 -99.200 -91.000 HIS 75 0.900 -26.899 8.284 3.919 -99.200 -91.000 HIS 76 0.900 -25.454 16.091 3.759 -99.200 -91.000 HIS 77 0.900 -23.001 9.613 8.450 -99.200 -91.000 HIS 78 0.900 -24.361 15.097 14.013 -99.200 -91.000 HIS 79 0.900 -17.073 17.814 11.967 -99.200 -91.000 HIS 80 0.900 -15.962 16.625 19.534 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jvmA20 MET 1 HA -0.00 -0.03 0.19 -0.75 4.52 3.92 2jvmA20 MET 1 HB2 -0.01 -0.09 0.13 -0.04 2.15 2.14 2jvmA20 MET 1 HB3 -0.00 0.00 -0.01 -0.04 2.03 1.97 2jvmA20 MET 1 HG2 -0.00 -0.01 0.02 -0.04 2.63 2.60 2jvmA20 MET 1 HG3 -0.00 0.00 0.03 -0.04 2.56 2.54 2jvmA20 MET 1 HE3 -0.00 -0.00 0.01 -0.04 2.10 2.06 2jvmA20 ARG 2 H -0.01 0.16 0.09 -0.55 8.46 8.15 2jvmA20 ARG 2 HA -0.01 0.18 0.94 -0.75 4.34 4.70 2jvmA20 ARG 2 HB2 -0.01 -0.03 -0.00 -0.04 1.90 1.81 2jvmA20 ARG 2 HB3 -0.01 0.01 -0.04 -0.04 1.80 1.73 2jvmA20 ARG 2 HG2 -0.01 -0.01 0.10 -0.04 1.67 1.71 2jvmA20 ARG 2 HG3 -0.01 0.00 0.03 -0.04 1.67 1.65 2jvmA20 ARG 2 HD2 -0.01 -0.01 -0.03 -0.04 3.22 3.13 2jvmA20 ARG 2 HD3 -0.01 0.01 -0.01 -0.04 3.22 3.17 2jvmA20 ARG 3 H -0.01 0.22 -0.05 -0.55 8.46 8.07 2jvmA20 ARG 3 HA -0.01 0.00 0.53 -0.75 4.34 4.11 2jvmA20 ARG 3 HB2 -0.01 0.14 -0.25 -0.04 1.90 1.75 2jvmA20 ARG 3 HB3 -0.01 0.02 -0.04 -0.04 1.80 1.73 2jvmA20 ARG 3 HG2 -0.01 0.02 -0.20 -0.04 1.67 1.43 2jvmA20 ARG 3 HG3 -0.01 -0.03 0.04 -0.04 1.67 1.63 2jvmA20 ARG 3 HD2 -0.01 0.02 -0.04 -0.04 3.22 3.15 2jvmA20 ARG 3 HD3 -0.01 0.00 -0.06 -0.04 3.22 3.11 2jvmA20 GLN 4 H -0.01 0.09 0.07 -0.55 8.47 8.07 2jvmA20 GLN 4 HA -0.02 0.01 0.38 -0.75 4.36 3.98 2jvmA20 GLN 4 HB2 -0.02 0.04 0.13 -0.04 2.15 2.26 2jvmA20 GLN 4 HB3 -0.02 -0.04 0.08 -0.04 2.02 2.00 2jvmA20 GLN 4 HG2 -0.01 -0.10 -0.51 -0.04 2.40 1.74 2jvmA20 GLN 4 HG3 -0.01 0.10 0.12 -0.04 2.39 2.55 2jvmA20 GLN 4 HE21 -0.01 0.04 -0.00 -0.04 6.97 6.95 2jvmA20 GLN 4 HE22 -0.01 -0.03 -0.01 -0.04 7.69 7.60 2jvmA20 PRO 5 HA -0.01 0.20 0.56 -0.51 4.44 4.67 2jvmA20 PRO 5 HB2 -0.01 -0.01 0.02 -0.04 2.28 2.24 2jvmA20 PRO 5 HB3 -0.01 0.05 0.01 -0.04 2.02 2.03 2jvmA20 PRO 5 HG2 -0.01 0.01 -0.14 -0.04 2.03 1.85 2jvmA20 PRO 5 HG3 -0.01 0.03 -0.05 -0.04 2.03 1.96 2jvmA20 PRO 5 HD2 -0.02 0.08 0.09 -0.04 3.68 3.80 2jvmA20 PRO 5 HD3 -0.01 0.01 -0.06 -0.04 3.65 3.55 2jvmA20 LYS 6 H -0.01 0.18 0.07 -0.55 8.42 8.11 2jvmA20 LYS 6 HA -0.01 0.17 0.95 -0.75 4.32 4.67 2jvmA20 LYS 6 HB2 -0.01 -0.03 0.13 -0.04 1.87 1.93 2jvmA20 LYS 6 HB3 -0.01 0.04 -0.00 -0.04 1.79 1.78 2jvmA20 LYS 6 HG2 -0.01 0.06 -0.07 -0.04 1.46 1.39 2jvmA20 LYS 6 HG3 -0.01 -0.01 -0.24 -0.04 1.46 1.16 2jvmA20 LYS 6 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.62 2jvmA20 LYS 6 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 2jvmA20 LYS 6 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 2jvmA20 LYS 6 HE3 -0.01 0.03 -0.03 -0.04 2.99 2.95 2jvmA20 THR 7 H -0.01 0.16 0.03 -0.55 8.28 7.91 2jvmA20 THR 7 HA -0.01 0.02 0.42 -0.75 4.39 4.06 2jvmA20 THR 7 HB -0.01 -0.00 0.02 -0.04 4.32 4.28 2jvmA20 THR 7 HG23 -0.01 0.04 -0.03 -0.04 1.22 1.17 2jvmA20 ARG 8 H -0.01 0.08 0.18 -0.55 8.46 8.17 2jvmA20 ARG 8 HA -0.00 0.02 0.46 -0.75 4.34 4.07 2jvmA20 ARG 8 HB2 -0.00 -0.05 0.16 -0.04 1.90 1.97 2jvmA20 ARG 8 HB3 0.00 0.11 0.01 -0.04 1.80 1.88 2jvmA20 ARG 8 HG2 -0.00 0.02 0.07 -0.04 1.67 1.72 2jvmA20 ARG 8 HG3 -0.00 -0.01 0.13 -0.04 1.67 1.75 2jvmA20 ARG 8 HD2 -0.00 0.03 0.02 -0.04 3.22 3.23 2jvmA20 ARG 8 HD3 -0.00 -0.00 0.03 -0.04 3.22 3.21 2jvmA20 GLN 9 H 0.00 0.10 0.21 -0.55 8.47 8.24 2jvmA20 GLN 9 HA 0.00 0.14 0.75 -0.75 4.36 4.50 2jvmA20 GLN 9 HB2 0.01 0.01 0.10 -0.04 2.15 2.23 2jvmA20 GLN 9 HB3 0.01 -0.08 0.16 -0.04 2.02 2.07 2jvmA20 GLN 9 HG2 0.00 -0.01 0.05 -0.04 2.40 2.40 2jvmA20 GLN 9 HG3 -0.00 0.10 -0.09 -0.04 2.39 2.35 2jvmA20 GLN 9 HE21 -0.00 0.41 0.10 -0.04 6.97 7.44 2jvmA20 GLN 9 HE22 -0.00 -0.06 -0.01 -0.04 7.69 7.58 2jvmA20 GLU 10 H 0.02 0.17 0.17 -0.55 8.60 8.41 2jvmA20 GLU 10 HA 0.02 0.08 0.38 -0.75 4.29 4.02 2jvmA20 GLU 10 HB2 0.01 0.21 0.03 -0.04 2.09 2.31 2jvmA20 GLU 10 HB3 0.02 0.01 0.24 -0.04 1.99 2.21 2jvmA20 GLU 10 HG2 0.02 -0.08 -0.10 -0.04 2.34 2.14 2jvmA20 GLU 10 HG3 0.02 0.02 -0.01 -0.04 2.34 2.32 2jvmA20 SER 11 H 0.01 0.06 -0.38 -0.55 8.46 7.60 2jvmA20 SER 11 HA 0.01 0.19 0.60 -0.75 4.49 4.53 2jvmA20 SER 11 HB2 0.00 0.05 -0.16 -0.04 3.95 3.81 2jvmA20 SER 11 HB3 0.00 0.02 -0.02 -0.04 3.93 3.90 2jvmA20 ALA 12 H 0.02 0.11 -0.44 -0.55 8.40 7.54 2jvmA20 ALA 12 HA 0.03 0.16 0.63 -0.75 4.34 4.40 2jvmA20 ALA 12 HB3 0.02 0.02 -0.14 -0.04 1.41 1.28 2jvmA20 ARG 13 H 0.05 0.20 0.05 -0.55 8.46 8.22 2jvmA20 ARG 13 HA 0.06 0.17 0.91 -0.75 4.34 4.72 2jvmA20 ARG 13 HB2 0.04 0.01 0.01 -0.04 1.90 1.92 2jvmA20 ARG 13 HB3 0.05 0.01 0.13 -0.04 1.80 1.94 2jvmA20 ARG 13 HG2 0.04 0.01 -0.15 -0.04 1.67 1.53 2jvmA20 ARG 13 HG3 0.04 0.03 -0.01 -0.04 1.67 1.68 2jvmA20 ARG 13 HD2 0.03 -0.01 -0.02 -0.04 3.22 3.18 2jvmA20 ARG 13 HD3 0.03 0.04 -0.02 -0.04 3.22 3.22 2jvmA20 MET 14 H 0.09 0.22 0.02 -0.55 8.47 8.26 2jvmA20 MET 14 HA 0.22 0.09 0.40 -0.75 4.52 4.47 2jvmA20 MET 14 HB2 0.16 -0.00 0.07 -0.04 2.15 2.34 2jvmA20 MET 14 HB3 0.15 0.01 0.22 -0.04 2.03 2.37 2jvmA20 MET 14 HG2 0.24 0.01 0.04 -0.04 2.63 2.87 2jvmA20 MET 14 HG3 0.43 -0.00 -0.01 -0.04 2.56 2.95 2jvmA20 MET 14 HE3 0.41 0.02 0.03 -0.04 2.10 2.51 2jvmA20 SER 15 H 0.06 0.58 -0.12 -0.55 8.46 8.44 2jvmA20 SER 15 HA 0.04 0.10 0.46 -0.75 4.49 4.34 2jvmA20 SER 15 HB2 0.05 0.10 -0.18 -0.04 3.95 3.87 2jvmA20 SER 15 HB3 0.03 -0.04 0.01 -0.04 3.93 3.90 2jvmA20 ILE 16 H -0.09 0.26 0.10 -0.55 8.25 7.97 2jvmA20 ILE 16 HA -0.01 0.16 0.76 -0.75 4.18 4.33 2jvmA20 ILE 16 HB -0.03 0.00 -0.12 -0.04 1.89 1.70 2jvmA20 ILE 16 HG12 0.04 0.15 -0.30 -0.04 1.49 1.34 2jvmA20 ILE 16 HG13 0.02 -0.14 -0.15 -0.04 1.21 0.90 2jvmA20 ILE 16 HG23 0.02 0.02 0.10 -0.04 0.93 1.02 2jvmA20 ILE 16 HD13 0.13 0.00 -0.04 -0.04 0.88 0.94 2jvmA20 GLU 17 H -0.02 0.24 0.17 -0.55 8.60 8.45 2jvmA20 GLU 17 HA -0.04 0.19 0.76 -0.75 4.29 4.45 2jvmA20 GLU 17 HB2 -0.01 0.03 -0.25 -0.04 2.09 1.82 2jvmA20 GLU 17 HB3 -0.01 -0.00 -0.07 -0.04 1.99 1.87 2jvmA20 GLU 17 HG2 -0.02 -0.05 -0.07 -0.04 2.34 2.16 2jvmA20 GLU 17 HG3 -0.01 0.06 0.05 -0.04 2.34 2.40 2jvmA20 ALA 18 H -0.03 0.22 0.07 -0.55 8.40 8.11 2jvmA20 ALA 18 HA -0.02 0.16 0.58 -0.75 4.34 4.30 2jvmA20 ALA 18 HB3 -0.04 0.04 -0.03 -0.04 1.41 1.33 2jvmA20 PRO 19 HA -0.03 -0.00 0.44 -0.51 4.44 4.34 2jvmA20 PRO 19 HB2 -0.02 0.04 0.00 -0.04 2.28 2.26 2jvmA20 PRO 19 HB3 -0.02 0.02 0.08 -0.04 2.02 2.07 2jvmA20 PRO 19 HG2 -0.01 0.05 0.06 -0.04 2.03 2.08 2jvmA20 PRO 19 HG3 -0.02 0.04 0.04 -0.04 2.03 2.06 2jvmA20 PRO 19 HD2 -0.02 0.12 0.16 -0.04 3.68 3.89 2jvmA20 PRO 19 HD3 -0.02 0.15 0.11 -0.04 3.65 3.85 2jvmA20 GLU 20 H -0.03 0.09 0.20 -0.55 8.60 8.31 2jvmA20 GLU 20 HA -0.03 0.03 0.36 -0.75 4.29 3.89 2jvmA20 GLU 20 HB2 -0.05 0.18 0.05 -0.04 2.09 2.24 2jvmA20 GLU 20 HB3 -0.04 0.01 0.22 -0.04 1.99 2.13 2jvmA20 GLU 20 HG2 -0.02 0.02 0.05 -0.04 2.34 2.34 2jvmA20 GLU 20 HG3 -0.02 -0.08 -0.10 -0.04 2.34 2.10 2jvmA20 THR 21 H -0.05 0.02 0.05 -0.55 8.28 7.76 2jvmA20 THR 21 HA -0.17 0.24 0.82 -0.75 4.39 4.53 2jvmA20 THR 21 HB -0.06 0.19 0.10 -0.04 4.32 4.51 2jvmA20 THR 21 HG23 -0.01 -0.05 -0.02 -0.04 1.22 1.10 2jvmA20 VAL 22 H -0.09 0.26 0.25 -0.55 8.24 8.11 2jvmA20 VAL 22 HA 0.03 0.17 0.93 -0.75 4.13 4.51 2jvmA20 VAL 22 HB 0.38 -0.06 0.10 -0.04 2.12 2.50 2jvmA20 VAL 22 HG13 0.08 0.01 -0.15 -0.04 0.97 0.86 2jvmA20 VAL 22 HG23 0.07 0.04 -0.12 -0.04 0.95 0.89 2jvmA20 VAL 23 H 0.02 0.18 0.15 -0.55 8.24 8.04 2jvmA20 VAL 23 HA 0.03 0.34 0.88 -0.75 4.13 4.63 2jvmA20 VAL 23 HB -0.01 -0.05 0.16 -0.04 2.12 2.18 2jvmA20 VAL 23 HG13 -0.04 0.04 -0.22 -0.04 0.97 0.70 2jvmA20 VAL 23 HG23 0.02 0.01 -0.04 -0.04 0.95 0.89 2jvmA20 VAL 24 H -0.03 0.83 0.44 -0.55 8.24 8.93 2jvmA20 VAL 24 HA -0.05 0.18 0.91 -0.75 4.13 4.41 2jvmA20 VAL 24 HB -0.07 -0.20 0.09 -0.04 2.12 1.90 2jvmA20 VAL 24 HG13 -0.01 0.02 -0.21 -0.04 0.97 0.73 2jvmA20 VAL 24 HG23 -0.05 0.05 -0.11 -0.04 0.95 0.80 2jvmA20 SER 25 H -0.08 0.19 0.20 -0.55 8.46 8.22 2jvmA20 SER 25 HA -0.27 0.12 0.90 -0.75 4.49 4.48 2jvmA20 SER 25 HB2 -0.09 0.04 0.05 -0.04 3.95 3.91 2jvmA20 SER 25 HB3 -0.04 0.02 0.07 -0.04 3.93 3.93 2jvmA20 THR 26 H -0.10 0.02 -0.03 -0.55 8.28 7.62 2jvmA20 THR 26 HA -0.01 0.17 0.81 -0.75 4.39 4.60 2jvmA20 THR 26 HB 0.00 0.02 -0.05 -0.04 4.32 4.24 2jvmA20 THR 26 HG23 0.14 -0.02 -0.00 -0.04 1.22 1.29 2jvmA20 TRP 27 H 0.19 0.17 0.12 -0.55 7.97 7.90 2jvmA20 TRP 27 HA -0.05 0.13 0.49 -0.75 4.62 4.44 2jvmA20 TRP 27 HB2 -0.00 -0.02 0.10 -0.04 3.23 3.27 2jvmA20 TRP 27 HB3 -0.19 0.08 0.03 -0.04 3.23 3.11 2jvmA20 TRP 27 HD1 0.05 -0.00 0.05 -0.04 7.22 7.27 2jvmA20 TRP 27 HE1 0.01 0.02 -0.01 -0.04 10.20 10.18 2jvmA20 TRP 27 HE3 -0.37 0.04 -0.15 -0.04 7.59 7.07 2jvmA20 TRP 27 HZ2 -0.41 0.02 -0.02 -0.04 7.44 6.98 2jvmA20 TRP 27 HZ3 -0.29 0.05 -0.22 -0.04 7.13 6.64 2jvmA20 TRP 27 HH2 -0.40 0.05 -0.01 -0.04 7.19 6.79 2jvmA20 LYS 28 H 0.25 0.03 -0.03 -0.55 8.42 8.11 2jvmA20 LYS 28 HA 0.20 0.42 1.01 -0.75 4.32 5.20 2jvmA20 LYS 28 HB2 0.25 -0.08 0.15 -0.04 1.87 2.15 2jvmA20 LYS 28 HB3 0.35 0.07 -0.02 -0.04 1.79 2.15 2jvmA20 LYS 28 HG2 0.18 0.09 -0.02 -0.04 1.46 1.67 2jvmA20 LYS 28 HG3 0.20 -0.12 -0.03 -0.04 1.46 1.47 2jvmA20 LYS 28 HD2 0.08 -0.01 -0.03 -0.04 1.69 1.69 2jvmA20 LYS 28 HD3 0.08 -0.03 -0.01 -0.04 1.68 1.68 2jvmA20 LYS 28 HE2 -0.02 -0.02 -0.05 -0.04 2.99 2.86 2jvmA20 LYS 28 HE3 0.15 0.00 -0.09 -0.04 2.99 3.01 2jvmA20 VAL 29 H 0.06 0.28 -0.00 -0.55 8.24 8.03 2jvmA20 VAL 29 HA -0.11 0.14 0.72 -0.75 4.13 4.13 2jvmA20 VAL 29 HB -0.40 0.04 -0.15 -0.04 2.12 1.58 2jvmA20 VAL 29 HG13 -0.14 0.01 -0.26 -0.04 0.97 0.54 2jvmA20 VAL 29 HG23 -0.26 -0.01 -0.09 -0.04 0.95 0.55 2jvmA20 ALA 30 H -0.51 0.17 0.11 -0.55 8.40 7.62 2jvmA20 ALA 30 HA -1.06 0.31 0.97 -0.75 4.34 3.80 2jvmA20 ALA 30 HB3 -1.48 -0.00 0.06 -0.04 1.41 -0.05 2jvmA20 CYS 31 H -0.32 0.71 0.32 -0.55 8.50 8.66 2jvmA20 CYS 31 HA -0.18 0.18 0.83 -0.75 4.58 4.66 2jvmA20 CYS 31 HB2 -0.16 0.02 -0.08 -0.04 2.97 2.72 2jvmA20 CYS 31 HB3 0.13 -0.00 0.06 -0.04 2.97 3.12 2jvmA20 ASP 32 H -0.16 0.24 0.07 -0.55 8.40 8.01 2jvmA20 ASP 32 HA -0.35 0.26 0.48 -0.75 4.63 4.26 2jvmA20 ASP 32 HB2 -0.17 0.00 -0.29 -0.04 2.71 2.21 2jvmA20 ASP 32 HB3 -0.14 0.06 -0.20 -0.04 2.70 2.38 2jvmA20 GLY 33 H -0.40 0.02 -0.06 -0.55 8.43 7.44 2jvmA20 GLY 33 HA2 -0.09 -0.01 0.36 -0.51 4.01 3.76 2jvmA20 GLY 33 HA3 -0.21 0.03 0.82 -0.51 4.01 4.14 2jvmA20 GLY 34 H -0.08 0.71 0.48 -0.55 8.43 9.00 2jvmA20 GLY 34 HA2 -0.03 0.16 0.95 -0.51 4.01 4.59 2jvmA20 GLY 34 HA3 -0.03 -0.01 0.38 -0.51 4.01 3.84 2jvmA20 GLU 35 H -0.06 0.38 0.36 -0.55 8.60 8.74 2jvmA20 GLU 35 HA -0.05 0.11 0.55 -0.75 4.29 4.15 2jvmA20 GLU 35 HB2 -0.03 -0.04 -0.08 -0.04 2.09 1.90 2jvmA20 GLU 35 HB3 -0.03 0.03 0.06 -0.04 1.99 2.01 2jvmA20 GLU 35 HG2 -0.03 0.33 -0.03 -0.04 2.34 2.57 2jvmA20 GLU 35 HG3 -0.02 -0.03 -0.05 -0.04 2.34 2.21 2jvmA20 GLY 36 H -0.04 0.14 0.12 -0.55 8.43 8.11 2jvmA20 GLY 36 HA2 -0.05 0.05 0.42 -0.51 4.01 3.93 2jvmA20 GLY 36 HA3 -0.03 0.06 0.35 -0.51 4.01 3.88 2jvmA20 ALA 37 H -0.03 0.16 0.05 -0.55 8.40 8.04 2jvmA20 ALA 37 HA -0.00 0.02 0.24 -0.75 4.34 3.84 2jvmA20 ALA 37 HB3 -0.00 0.06 0.04 -0.04 1.41 1.46 2jvmA20 LEU 38 H -0.03 0.37 -1.10 -0.55 8.37 7.07 2jvmA20 LEU 38 HA -0.01 0.17 0.84 -0.75 4.35 4.60 2jvmA20 LEU 38 HB2 -0.03 -0.12 0.17 -0.04 1.64 1.61 2jvmA20 LEU 38 HB3 -0.02 -0.01 0.10 -0.04 1.64 1.67 2jvmA20 LEU 38 HG -0.02 0.15 -0.20 -0.04 1.64 1.53 2jvmA20 LEU 38 HD13 -0.01 -0.01 -0.05 -0.04 0.93 0.81 2jvmA20 LEU 38 HD23 -0.01 0.03 -0.10 -0.04 0.89 0.77 2jvmA20 GLY 39 H 0.01 0.38 -0.19 -0.55 8.43 8.08 2jvmA20 GLY 39 HA2 0.05 0.01 0.35 -0.51 4.01 3.90 2jvmA20 GLY 39 HA3 -0.06 0.02 0.87 -0.51 4.01 4.32 2jvmA20 HIS 40 H -0.29 0.30 -0.20 -0.55 8.41 7.67 2jvmA20 HIS 40 HA -0.00 0.15 0.48 -0.75 4.63 4.51 2jvmA20 HIS 40 HB2 -0.14 0.07 0.04 -0.04 3.26 3.19 2jvmA20 HIS 40 HB3 0.08 0.10 -0.22 -0.04 3.20 3.12 2jvmA20 HIS 40 HD2 0.08 -0.01 -0.31 -0.04 6.97 6.69 2jvmA20 HIS 40 HE1 -0.14 0.04 -0.21 -0.04 7.75 7.39 2jvmA20 PRO 41 HA -0.05 -0.01 0.46 -0.51 4.44 4.33 2jvmA20 PRO 41 HB2 -0.03 0.09 -0.10 -0.04 2.28 2.20 2jvmA20 PRO 41 HB3 -0.01 0.01 0.09 -0.04 2.02 2.07 2jvmA20 PRO 41 HG2 0.02 0.07 0.04 -0.04 2.03 2.11 2jvmA20 PRO 41 HG3 0.01 0.02 0.05 -0.04 2.03 2.08 2jvmA20 PRO 41 HD2 0.01 0.12 0.14 -0.04 3.68 3.91 2jvmA20 PRO 41 HD3 0.07 0.14 0.15 -0.04 3.65 3.96 2jvmA20 ARG 42 H -0.05 0.04 0.13 -0.55 8.46 8.02 2jvmA20 ARG 42 HA -0.14 0.29 0.45 -0.75 4.34 4.19 2jvmA20 ARG 42 HB2 -0.09 -0.03 0.06 -0.04 1.90 1.80 2jvmA20 ARG 42 HB3 -0.02 -0.05 0.14 -0.04 1.80 1.83 2jvmA20 ARG 42 HG2 -0.27 0.12 -0.35 -0.04 1.67 1.13 2jvmA20 ARG 42 HG3 -0.19 -0.02 -0.14 -0.04 1.67 1.28 2jvmA20 ARG 42 HD2 0.19 -0.01 -0.15 -0.04 3.22 3.20 2jvmA20 ARG 42 HD3 0.07 -0.02 -0.06 -0.04 3.22 3.17 2jvmA20 VAL 43 H -0.09 0.77 0.44 -0.55 8.24 8.82 2jvmA20 VAL 43 HA 0.03 0.16 0.88 -0.75 4.13 4.45 2jvmA20 VAL 43 HB -0.08 -0.09 -0.00 -0.04 2.12 1.90 2jvmA20 VAL 43 HG13 0.04 0.01 -0.06 -0.04 0.97 0.91 2jvmA20 VAL 43 HG23 -0.43 0.10 -0.14 -0.04 0.95 0.43 2jvmA20 TRP 44 H 0.24 0.19 0.09 -0.55 7.97 7.95 2jvmA20 TRP 44 HA -0.01 0.26 1.00 -0.75 4.62 5.13 2jvmA20 TRP 44 HB2 0.01 -0.02 0.14 -0.04 3.23 3.32 2jvmA20 TRP 44 HB3 0.01 0.04 -0.03 -0.04 3.23 3.21 2jvmA20 TRP 44 HD1 -0.00 0.01 -0.15 -0.04 7.22 7.04 2jvmA20 TRP 44 HE1 -0.00 0.00 -0.11 -0.04 10.20 10.05 2jvmA20 TRP 44 HE3 0.01 0.04 -0.33 -0.04 7.59 7.26 2jvmA20 TRP 44 HZ2 -0.00 -0.00 -0.05 -0.04 7.44 7.35 2jvmA20 TRP 44 HZ3 0.00 0.10 -0.07 -0.04 7.13 7.12 2jvmA20 TRP 44 HH2 -0.00 -0.01 -0.02 -0.04 7.19 7.12 2jvmA20 LEU 45 H 0.03 0.72 0.25 -0.55 8.37 8.83 2jvmA20 LEU 45 HA 0.11 0.14 0.58 -0.75 4.35 4.43 2jvmA20 LEU 45 HB2 0.00 0.01 0.05 -0.04 1.64 1.65 2jvmA20 LEU 45 HB3 0.07 -0.01 0.06 -0.04 1.64 1.71 2jvmA20 LEU 45 HG 0.01 0.02 -0.11 -0.04 1.64 1.52 2jvmA20 LEU 45 HD13 0.07 -0.00 -0.02 -0.04 0.93 0.94 2jvmA20 LEU 45 HD23 0.10 0.02 -0.07 -0.04 0.89 0.90 2jvmA20 SER 46 H 0.09 0.19 0.09 -0.55 8.46 8.28 2jvmA20 SER 46 HA 0.15 0.21 0.85 -0.75 4.49 4.95 2jvmA20 SER 46 HB2 0.08 -0.02 0.09 -0.04 3.95 4.06 2jvmA20 SER 46 HB3 0.11 0.02 -0.05 -0.04 3.93 3.96 2jvmA20 ILE 47 H 0.19 0.78 0.18 -0.55 8.25 8.85 2jvmA20 ILE 47 HA 0.11 0.10 0.50 -0.75 4.18 4.14 2jvmA20 ILE 47 HB 0.44 -0.06 0.08 -0.04 1.89 2.31 2jvmA20 ILE 47 HG12 0.11 -0.01 -0.10 -0.04 1.49 1.44 2jvmA20 ILE 47 HG13 0.10 0.12 0.01 -0.04 1.21 1.40 2jvmA20 ILE 47 HG23 0.20 0.02 -0.29 -0.04 0.93 0.82 2jvmA20 ILE 47 HD13 0.01 0.00 -0.17 -0.04 0.88 0.69 2jvmA20 PRO 48 HA 0.01 0.06 0.45 -0.51 4.44 4.45 2jvmA20 PRO 48 HB2 -0.06 -0.09 0.08 -0.04 2.28 2.17 2jvmA20 PRO 48 HB3 -0.03 0.04 0.10 -0.04 2.02 2.09 2jvmA20 PRO 48 HG2 -0.07 0.08 0.13 -0.04 2.03 2.14 2jvmA20 PRO 48 HG3 -0.01 0.09 0.12 -0.04 2.03 2.20 2jvmA20 PRO 48 HD2 0.01 0.12 0.14 -0.04 3.68 3.91 2jvmA20 PRO 48 HD3 0.04 0.28 0.32 -0.04 3.65 4.24 2jvmA20 HIS 49 H -0.01 0.19 0.20 -0.55 8.41 8.25 2jvmA20 HIS 49 HA -0.85 0.14 0.40 -0.75 4.63 3.57 2jvmA20 HIS 49 HB2 -0.39 -0.00 0.08 -0.04 3.26 2.91 2jvmA20 HIS 49 HB3 -0.60 0.04 0.08 -0.04 3.20 2.68 2jvmA20 HIS 49 HD2 -0.39 -0.04 0.08 -0.04 6.97 6.57 2jvmA20 HIS 49 HE1 -0.93 -0.02 0.00 -0.04 7.75 6.76 2jvmA20 GLU 50 H -0.04 0.01 -0.21 -0.55 8.60 7.81 2jvmA20 GLU 50 HA 0.01 0.22 0.63 -0.75 4.29 4.39 2jvmA20 GLU 50 HB2 -0.02 0.05 0.13 -0.04 2.09 2.22 2jvmA20 GLU 50 HB3 -0.03 0.01 0.03 -0.04 1.99 1.96 2jvmA20 GLU 50 HG2 -0.04 0.02 -0.15 -0.04 2.34 2.12 2jvmA20 GLU 50 HG3 -0.04 0.05 -0.02 -0.04 2.34 2.29 2jvmA20 THR 51 H -0.00 0.10 -0.60 -0.55 8.28 7.23 2jvmA20 THR 51 HA -0.07 0.24 0.93 -0.75 4.39 4.74 2jvmA20 THR 51 HB -0.64 0.04 0.05 -0.04 4.32 3.73 2jvmA20 THR 51 HG23 -0.17 -0.02 -0.12 -0.04 1.22 0.87 2jvmA20 GLY 52 H 0.11 0.38 0.12 -0.55 8.43 8.49 2jvmA20 GLY 52 HA2 0.30 -0.01 0.30 -0.51 4.01 4.08 2jvmA20 GLY 52 HA3 0.26 0.22 0.77 -0.51 4.01 4.76 2jvmA20 PHE 53 H -0.17 0.17 -0.02 -0.55 8.34 7.77 2jvmA20 PHE 53 HA 0.01 0.10 0.52 -0.75 4.62 4.49 2jvmA20 PHE 53 HB2 -0.11 0.12 0.12 -0.04 3.15 3.24 2jvmA20 PHE 53 HB3 -0.28 0.06 -0.06 -0.04 3.06 2.74 2jvmA20 PHE 53 HD2 -0.30 0.02 -0.36 -0.04 7.28 6.59 2jvmA20 PHE 53 HE2 -0.15 0.03 -0.12 -0.04 7.38 7.10 2jvmA20 PHE 53 HZ -0.09 -0.04 -0.11 -0.04 7.32 7.04 2jvmA20 VAL 54 H 0.21 0.63 0.28 -0.55 8.24 8.81 2jvmA20 VAL 54 HA -0.05 0.04 0.51 -0.75 4.13 3.88 2jvmA20 VAL 54 HB -0.02 0.07 -0.07 -0.04 2.12 2.06 2jvmA20 VAL 54 HG13 0.11 -0.01 -0.14 -0.04 0.97 0.89 2jvmA20 VAL 54 HG23 0.01 0.10 0.10 -0.04 0.95 1.11 2jvmA20 GLU 55 H 0.06 0.11 0.12 -0.55 8.60 8.34 2jvmA20 GLU 55 HA 0.08 0.08 0.82 -0.75 4.29 4.52 2jvmA20 GLU 55 HB2 0.04 -0.05 -0.00 -0.04 2.09 2.05 2jvmA20 GLU 55 HB3 0.05 0.22 0.03 -0.04 1.99 2.25 2jvmA20 GLU 55 HG2 0.05 0.05 -0.01 -0.04 2.34 2.39 2jvmA20 GLU 55 HG3 0.07 -0.01 -0.06 -0.04 2.34 2.30 2jvmA20 CYS 56 H 0.09 0.69 0.23 -0.55 8.50 8.96 2jvmA20 CYS 56 HA 0.15 0.02 0.64 -0.75 4.58 4.63 2jvmA20 CYS 56 HB2 0.29 0.05 0.08 -0.04 2.97 3.35 2jvmA20 CYS 56 HB3 0.14 0.25 0.17 -0.04 2.97 3.49 2jvmA20 GLY 57 H 0.10 0.12 0.16 -0.55 8.43 8.26 2jvmA20 GLY 57 HA2 -0.03 0.16 0.41 -0.51 4.01 4.04 2jvmA20 GLY 57 HA3 -0.03 0.01 0.31 -0.51 4.01 3.79 2jvmA20 TYR 58 H 0.09 -0.11 -0.37 -0.55 8.29 7.36 2jvmA20 TYR 58 HA -0.08 0.24 0.82 -0.75 4.56 4.79 2jvmA20 TYR 58 HB2 -0.86 -0.08 -0.04 -0.04 3.06 2.03 2jvmA20 TYR 58 HB3 -0.24 0.04 -0.07 -0.04 2.98 2.67 2jvmA20 TYR 58 HD2 -0.15 -0.07 -0.07 -0.04 7.15 6.83 2jvmA20 TYR 58 HE2 -0.04 -0.01 -0.05 -0.04 6.85 6.71 2jvmA20 CYS 59 H 0.10 0.00 -0.15 -0.55 8.50 7.91 2jvmA20 CYS 59 HA 0.09 0.24 0.82 -0.75 4.58 4.98 2jvmA20 CYS 59 HB2 0.23 -0.04 -0.03 -0.04 2.97 3.09 2jvmA20 CYS 59 HB3 0.11 -0.08 0.08 -0.04 2.97 3.04 2jvmA20 ASP 60 H 0.05 0.14 0.13 -0.55 8.40 8.17 2jvmA20 ASP 60 HA 0.02 0.11 0.31 -0.75 4.63 4.32 2jvmA20 ASP 60 HB2 0.02 0.03 0.10 -0.04 2.71 2.82 2jvmA20 ASP 60 HB3 0.02 -0.04 0.14 -0.04 2.70 2.78 2jvmA20 ARG 61 H 0.02 -0.06 -0.24 -0.55 8.46 7.63 2jvmA20 ARG 61 HA -0.06 0.08 0.25 -0.75 4.34 3.85 2jvmA20 ARG 61 HB2 -0.08 -0.10 -0.00 -0.04 1.90 1.68 2jvmA20 ARG 61 HB3 -0.21 0.17 0.01 -0.04 1.80 1.74 2jvmA20 ARG 61 HG2 -0.05 0.08 -0.00 -0.04 1.67 1.66 2jvmA20 ARG 61 HG3 -0.01 -0.15 0.03 -0.04 1.67 1.49 2jvmA20 ARG 61 HD2 -0.04 -0.04 -0.02 -0.04 3.22 3.08 2jvmA20 ARG 61 HD3 -0.08 0.23 0.05 -0.04 3.22 3.38 2jvmA20 ARG 62 H -0.15 0.20 0.14 -0.55 8.46 8.09 2jvmA20 ARG 62 HA -0.01 0.14 1.04 -0.75 4.34 4.75 2jvmA20 ARG 62 HB2 0.03 0.05 -0.11 -0.04 1.90 1.82 2jvmA20 ARG 62 HB3 -0.03 -0.05 -0.03 -0.04 1.80 1.65 2jvmA20 ARG 62 HG2 0.08 0.06 -0.41 -0.04 1.67 1.35 2jvmA20 ARG 62 HG3 0.17 -0.03 -0.49 -0.04 1.67 1.27 2jvmA20 ARG 62 HD2 -0.03 -0.03 -0.28 -0.04 3.22 2.84 2jvmA20 ARG 62 HD3 0.15 -0.01 -0.24 -0.04 3.22 3.08 2jvmA20 TYR 63 H 0.17 0.69 0.34 -0.55 8.29 8.95 2jvmA20 TYR 63 HA 0.03 0.12 1.07 -0.75 4.56 5.02 2jvmA20 TYR 63 HB2 0.04 -0.00 0.07 -0.04 3.06 3.13 2jvmA20 TYR 63 HB3 0.02 0.06 0.05 -0.04 2.98 3.06 2jvmA20 TYR 63 HD2 0.02 0.06 -0.03 -0.04 7.15 7.16 2jvmA20 TYR 63 HE2 0.02 -0.02 -0.07 -0.04 6.85 6.74 2jvmA20 ILE 64 H 0.16 0.70 0.33 -0.55 8.25 8.88 2jvmA20 ILE 64 HA 0.16 0.14 1.06 -0.75 4.18 4.80 2jvmA20 ILE 64 HB 0.10 -0.02 -0.07 -0.04 1.89 1.85 2jvmA20 ILE 64 HG12 -0.02 0.04 -0.18 -0.04 1.49 1.29 2jvmA20 ILE 64 HG13 0.04 -0.08 -0.47 -0.04 1.21 0.66 2jvmA20 ILE 64 HG23 0.29 0.04 -0.13 -0.04 0.93 1.09 2jvmA20 ILE 64 HD13 0.12 0.00 -0.13 -0.04 0.88 0.83 2jvmA20 HIS 65 H 0.18 0.67 0.35 -0.55 8.41 9.07 2jvmA20 HIS 65 HA -0.19 0.23 0.79 -0.75 4.63 4.70 2jvmA20 HIS 65 HB2 -0.46 -0.01 -0.03 -0.04 3.26 2.73 2jvmA20 HIS 65 HB3 -0.08 0.11 0.18 -0.04 3.20 3.36 2jvmA20 HIS 65 HD2 -1.08 0.03 -0.24 -0.04 6.97 5.63 2jvmA20 HIS 65 HE1 0.07 0.05 -0.01 -0.04 7.75 7.82 2jvmA20 GLU 66 H -0.71 0.59 0.28 -0.55 8.60 8.21 2jvmA20 GLU 66 HA -0.16 0.14 0.22 -0.75 4.29 3.74 2jvmA20 GLU 66 HB2 -0.18 0.01 -0.03 -0.04 2.09 1.84 2jvmA20 GLU 66 HB3 -0.28 0.05 0.01 -0.04 1.99 1.72 2jvmA20 GLU 66 HG2 -1.10 0.04 0.16 -0.04 2.34 1.39 2jvmA20 GLU 66 HG3 -0.55 -0.03 -0.02 -0.04 2.34 1.70 2jvmA20 SER 67 H -0.47 0.08 -0.38 -0.55 8.46 7.15 2jvmA20 SER 67 HA 0.03 0.08 0.21 -0.75 4.49 4.06 2jvmA20 SER 67 HB2 0.46 0.02 -0.02 -0.04 3.95 4.37 2jvmA20 SER 67 HB3 0.21 0.04 0.08 -0.04 3.93 4.22 2jvmA20 PHE 68 H 0.20 0.49 -0.49 -0.55 8.34 7.98 2jvmA20 PHE 68 HA 0.08 0.15 0.84 -0.75 4.62 4.94 2jvmA20 PHE 68 HB2 0.17 -0.02 0.07 -0.04 3.15 3.34 2jvmA20 PHE 68 HB3 0.06 0.11 0.09 -0.04 3.06 3.28 2jvmA20 PHE 68 HD2 0.03 0.01 -0.04 -0.04 7.28 7.24 2jvmA20 PHE 68 HE2 -0.11 0.01 -0.03 -0.04 7.38 7.21 2jvmA20 PHE 68 HZ -0.21 -0.02 -0.04 -0.04 7.32 7.01 2jvmA20 ALA 69 H 0.03 0.30 -0.27 -0.55 8.40 7.91 2jvmA20 ALA 69 HA -0.17 0.04 0.69 -0.75 4.34 4.15 2jvmA20 ALA 69 HB3 -0.11 0.02 -0.11 -0.04 1.41 1.17 2jvmA20 ALA 70 H -0.06 0.12 0.06 -0.55 8.40 7.97 2jvmA20 ALA 70 HA -0.04 0.16 0.79 -0.75 4.34 4.49 2jvmA20 ALA 70 HB3 -0.03 0.02 -0.03 -0.04 1.41 1.33 2jvmA20 ALA 71 H -0.06 -0.01 0.01 -0.55 8.40 7.80 2jvmA20 ALA 71 HA -0.05 0.00 0.34 -0.75 4.34 3.89 2jvmA20 ALA 71 HB3 -0.04 0.05 0.03 -0.04 1.41 1.41 2jvmA20 LYS 72 H -0.02 0.37 0.37 -0.55 8.42 8.59 2jvmA20 LYS 72 HA -0.01 0.07 0.61 -0.75 4.32 4.24 2jvmA20 LYS 72 HB2 -0.03 -0.03 -0.01 -0.04 1.87 1.76 2jvmA20 LYS 72 HB3 -0.03 0.04 0.07 -0.04 1.79 1.84 2jvmA20 LYS 72 HG2 -0.02 0.06 0.06 -0.04 1.46 1.52 2jvmA20 LYS 72 HG3 -0.03 -0.06 -0.42 -0.04 1.46 0.91 2jvmA20 LYS 72 HD2 -0.04 -0.02 -0.04 -0.04 1.69 1.55 2jvmA20 LYS 72 HD3 -0.04 -0.01 0.00 -0.04 1.68 1.59 2jvmA20 LYS 72 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.93 2jvmA20 LYS 72 HE3 -0.03 -0.01 -0.04 -0.04 2.99 2.87 2jvmA20 LEU 73 H 0.00 0.08 0.11 -0.55 8.37 8.02 2jvmA20 LEU 73 HA 0.01 0.17 0.70 -0.75 4.35 4.48 2jvmA20 LEU 73 HB2 0.04 -0.01 0.00 -0.04 1.64 1.63 2jvmA20 LEU 73 HB3 0.04 0.05 0.04 -0.04 1.64 1.74 2jvmA20 LEU 73 HG 0.01 -0.04 -0.05 -0.04 1.64 1.53 2jvmA20 LEU 73 HD13 0.03 0.00 -0.02 -0.04 0.93 0.90 2jvmA20 LEU 73 HD23 0.02 0.03 -0.05 -0.04 0.89 0.84 2jvmA20 GLU 74 H 0.05 0.14 0.13 -0.55 8.60 8.37 2jvmA20 GLU 74 HA 0.03 0.08 0.68 -0.75 4.29 4.34 2jvmA20 GLU 74 HB2 0.06 0.02 0.11 -0.04 2.09 2.24 2jvmA20 GLU 74 HB3 0.11 -0.00 0.23 -0.04 1.99 2.29 2jvmA20 GLU 74 HG2 0.09 -0.01 0.02 -0.04 2.34 2.40 2jvmA20 GLU 74 HG3 0.19 -0.00 -0.09 -0.04 2.34 2.39 2jvmA20 HIS 75 H -0.12 0.22 0.12 -0.55 8.41 8.09 2jvmA20 HIS 75 HA -0.29 -0.02 0.33 -0.75 4.63 3.91 2jvmA20 HIS 75 HB2 -0.26 0.19 -0.27 -0.04 3.26 2.88 2jvmA20 HIS 75 HB3 -0.54 0.06 -0.01 -0.04 3.20 2.67 2jvmA20 HIS 75 HD2 -0.14 0.01 0.03 -0.04 6.97 6.83 2jvmA20 HIS 75 HE1 -0.04 0.00 -0.01 -0.04 7.75 7.66 2jvmA20 HIS 76 H -0.28 0.10 0.11 -0.55 8.41 7.79 2jvmA20 HIS 76 HA -0.17 0.12 0.78 -0.75 4.63 4.61 2jvmA20 HIS 76 HB2 -0.13 -0.02 0.17 -0.04 3.26 3.24 2jvmA20 HIS 76 HB3 -0.13 0.05 0.03 -0.04 3.20 3.11 2jvmA20 HIS 76 HD2 -0.10 0.07 -0.24 -0.04 6.97 6.65 2jvmA20 HIS 76 HE1 -0.06 0.01 -0.00 -0.04 7.75 7.65 2jvmA20 HIS 77 H -0.03 0.20 0.15 -0.55 8.41 8.18 2jvmA20 HIS 77 HA -0.18 0.17 0.88 -0.75 4.63 4.75 2jvmA20 HIS 77 HB2 -0.01 0.04 -0.01 -0.04 3.26 3.23 2jvmA20 HIS 77 HB3 -0.02 -0.04 0.15 -0.04 3.20 3.24 2jvmA20 HIS 77 HD2 -0.05 -0.01 -0.01 -0.04 6.97 6.86 2jvmA20 HIS 77 HE1 -0.01 0.03 -0.01 -0.04 7.75 7.72 2jvmA20 HIS 78 H 0.05 0.15 0.16 -0.55 8.41 8.22 2jvmA20 HIS 78 HA -0.05 0.18 0.83 -0.75 4.63 4.84 2jvmA20 HIS 78 HB2 0.04 0.04 0.06 -0.04 3.26 3.36 2jvmA20 HIS 78 HB3 0.06 -0.15 0.10 -0.04 3.20 3.16 2jvmA20 HIS 78 HD2 0.01 0.03 -0.02 -0.04 6.97 6.94 2jvmA20 HIS 78 HE1 0.03 0.02 -0.01 -0.04 7.75 7.75 2jvmA20 HIS 79 H 0.22 0.09 0.18 -0.55 8.41 8.35 2jvmA20 HIS 79 HA 0.10 0.26 0.92 -0.75 4.63 5.16 2jvmA20 HIS 79 HB2 0.08 0.02 0.10 -0.04 3.26 3.43 2jvmA20 HIS 79 HB3 0.08 0.05 -0.03 -0.04 3.20 3.26 2jvmA20 HIS 79 HD2 0.05 0.01 -0.02 -0.04 6.97 6.97 2jvmA20 HIS 79 HE1 0.06 0.02 0.00 -0.04 7.75 7.79 2jvmA20 HIS 80 H 0.36 -0.08 0.04 -0.55 8.41 8.18 2jvmA20 HIS 80 HA 0.07 0.15 0.09 -0.75 4.63 4.18 2jvmA20 HIS 80 HB2 0.00 0.22 -0.02 -0.04 3.26 3.43 2jvmA20 HIS 80 HB3 0.04 -0.03 -0.01 -0.04 3.20 3.16 2jvmA20 HIS 80 HD2 0.01 -0.02 0.02 -0.04 6.97 6.94 2jvmA20 HIS 80 HE1 0.00 -0.00 0.02 -0.04 7.75 7.73