============================================================================= 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 -0.307 12.568 1.898 -99.200 -91.000 TRP6 27 1.020 -0.546 13.214 -0.358 -99.200 -91.000 HIS 40 0.900 2.719 -7.292 -3.184 -99.200 -91.000 TRP 44 1.040 4.644 -0.528 5.160 -99.200 -91.000 TRP6 44 1.020 2.728 0.628 5.906 -99.200 -91.000 HIS 49 0.900 3.334 14.526 -0.885 -99.200 -91.000 PHE 53 1.000 -1.081 8.933 -11.297 -99.200 -91.000 TYR 58 0.840 6.740 -6.945 -4.829 -99.200 -91.000 TYR 63 0.840 -3.486 0.473 -4.116 -99.200 -91.000 HIS 65 0.900 -4.012 11.389 -0.971 -99.200 -91.000 PHE 68 1.000 -5.283 12.583 -9.653 -99.200 -91.000 HIS 75 0.900 -9.968 13.128 5.865 -99.200 -91.000 HIS 76 0.900 -16.494 7.729 11.875 -99.200 -91.000 HIS 77 0.900 -11.890 6.810 16.681 -99.200 -91.000 HIS 78 0.900 -10.635 10.950 19.190 -99.200 -91.000 HIS 79 0.900 -2.763 11.688 15.274 -99.200 -91.000 HIS 80 0.900 -5.124 7.421 20.260 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jvmA12 MET 1 HA -0.00 -0.09 0.20 -0.75 4.52 3.88 2jvmA12 MET 1 HB2 -0.00 -0.02 0.05 -0.04 2.15 2.13 2jvmA12 MET 1 HB3 -0.00 -0.02 -0.02 -0.04 2.03 1.95 2jvmA12 MET 1 HG2 -0.00 -0.03 -0.03 -0.04 2.63 2.53 2jvmA12 MET 1 HG3 -0.00 0.14 -0.17 -0.04 2.56 2.48 2jvmA12 MET 1 HE3 -0.00 -0.01 0.03 -0.04 2.10 2.08 2jvmA12 ARG 2 H -0.00 0.10 0.12 -0.55 8.46 8.13 2jvmA12 ARG 2 HA -0.00 0.23 0.91 -0.75 4.34 4.72 2jvmA12 ARG 2 HB2 -0.00 -0.04 0.01 -0.04 1.90 1.84 2jvmA12 ARG 2 HB3 -0.00 -0.01 -0.02 -0.04 1.80 1.73 2jvmA12 ARG 2 HG2 -0.00 0.07 -0.04 -0.04 1.67 1.65 2jvmA12 ARG 2 HG3 -0.00 -0.01 -0.21 -0.04 1.67 1.41 2jvmA12 ARG 2 HD2 -0.00 -0.02 -0.04 -0.04 3.22 3.11 2jvmA12 ARG 2 HD3 -0.00 -0.00 -0.04 -0.04 3.22 3.14 2jvmA12 ARG 3 H -0.00 0.19 0.06 -0.55 8.46 8.16 2jvmA12 ARG 3 HA -0.00 0.18 0.97 -0.75 4.34 4.74 2jvmA12 ARG 3 HB2 -0.00 -0.01 0.05 -0.04 1.90 1.90 2jvmA12 ARG 3 HB3 -0.00 -0.00 0.05 -0.04 1.80 1.81 2jvmA12 ARG 3 HG2 -0.00 -0.02 -0.03 -0.04 1.67 1.57 2jvmA12 ARG 3 HG3 -0.00 0.04 -0.01 -0.04 1.67 1.66 2jvmA12 ARG 3 HD2 -0.00 0.15 -0.06 -0.04 3.22 3.28 2jvmA12 ARG 3 HD3 -0.00 -0.01 -0.21 -0.04 3.22 2.95 2jvmA12 GLN 4 H -0.00 0.18 0.00 -0.55 8.47 8.10 2jvmA12 GLN 4 HA -0.00 0.12 0.62 -0.75 4.36 4.35 2jvmA12 GLN 4 HB2 -0.00 -0.02 0.07 -0.04 2.15 2.16 2jvmA12 GLN 4 HB3 -0.00 0.08 0.00 -0.04 2.02 2.06 2jvmA12 GLN 4 HG2 -0.00 0.02 -0.02 -0.04 2.40 2.36 2jvmA12 GLN 4 HG3 -0.00 -0.04 -0.06 -0.04 2.39 2.25 2jvmA12 GLN 4 HE21 -0.00 -0.01 -0.02 -0.04 6.97 6.90 2jvmA12 GLN 4 HE22 -0.00 -0.01 -0.01 -0.04 7.69 7.64 2jvmA12 PRO 5 HA -0.00 0.03 0.37 -0.51 4.44 4.33 2jvmA12 PRO 5 HB2 -0.00 -0.03 0.01 -0.04 2.28 2.22 2jvmA12 PRO 5 HB3 -0.00 0.04 0.03 -0.04 2.02 2.05 2jvmA12 PRO 5 HG2 -0.00 0.01 0.09 -0.04 2.03 2.09 2jvmA12 PRO 5 HG3 -0.00 0.08 0.09 -0.04 2.03 2.16 2jvmA12 PRO 5 HD2 -0.00 0.06 0.21 -0.04 3.68 3.90 2jvmA12 PRO 5 HD3 -0.00 0.21 0.31 -0.04 3.65 4.13 2jvmA12 LYS 6 H -0.00 0.13 0.12 -0.55 8.42 8.11 2jvmA12 LYS 6 HA -0.00 0.11 0.60 -0.75 4.32 4.27 2jvmA12 LYS 6 HB2 -0.00 0.03 0.12 -0.04 1.87 1.97 2jvmA12 LYS 6 HB3 -0.00 -0.04 0.20 -0.04 1.79 1.91 2jvmA12 LYS 6 HG2 -0.00 -0.04 -0.00 -0.04 1.46 1.38 2jvmA12 LYS 6 HG3 -0.00 0.09 -0.19 -0.04 1.46 1.32 2jvmA12 LYS 6 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.65 2jvmA12 LYS 6 HD3 -0.00 -0.03 -0.01 -0.04 1.68 1.60 2jvmA12 LYS 6 HE2 -0.00 -0.00 0.10 -0.04 2.99 3.05 2jvmA12 LYS 6 HE3 -0.00 -0.05 0.01 -0.04 2.99 2.91 2jvmA12 THR 7 H -0.00 0.31 0.18 -0.55 8.28 8.22 2jvmA12 THR 7 HA -0.00 0.03 0.48 -0.75 4.39 4.15 2jvmA12 THR 7 HB -0.00 -0.05 -0.04 -0.04 4.32 4.19 2jvmA12 THR 7 HG23 -0.00 0.02 -0.02 -0.04 1.22 1.17 2jvmA12 ARG 8 H -0.00 0.16 0.07 -0.55 8.46 8.14 2jvmA12 ARG 8 HA -0.00 0.12 0.68 -0.75 4.34 4.39 2jvmA12 ARG 8 HB2 -0.00 -0.00 0.05 -0.04 1.90 1.91 2jvmA12 ARG 8 HB3 -0.00 0.07 0.01 -0.04 1.80 1.84 2jvmA12 ARG 8 HG2 -0.00 0.01 -0.03 -0.04 1.67 1.61 2jvmA12 ARG 8 HG3 -0.00 0.05 -0.05 -0.04 1.67 1.63 2jvmA12 ARG 8 HD2 -0.00 -0.04 0.22 -0.04 3.22 3.36 2jvmA12 ARG 8 HD3 -0.00 -0.00 0.06 -0.04 3.22 3.24 2jvmA12 GLN 9 H -0.00 0.19 0.00 -0.55 8.47 8.12 2jvmA12 GLN 9 HA -0.00 0.22 0.76 -0.75 4.36 4.58 2jvmA12 GLN 9 HB2 -0.00 0.04 0.02 -0.04 2.15 2.17 2jvmA12 GLN 9 HB3 -0.00 -0.16 0.20 -0.04 2.02 2.02 2jvmA12 GLN 9 HG2 -0.00 -0.12 -0.44 -0.04 2.40 1.80 2jvmA12 GLN 9 HG3 -0.00 0.02 -0.05 -0.04 2.39 2.31 2jvmA12 GLN 9 HE21 -0.00 -0.02 -0.02 -0.04 6.97 6.89 2jvmA12 GLN 9 HE22 -0.00 0.02 0.02 -0.04 7.69 7.68 2jvmA12 GLU 10 H -0.00 0.15 0.12 -0.55 8.60 8.32 2jvmA12 GLU 10 HA -0.00 0.02 0.28 -0.75 4.29 3.83 2jvmA12 GLU 10 HB2 -0.00 -0.08 -0.27 -0.04 2.09 1.70 2jvmA12 GLU 10 HB3 -0.00 0.20 0.15 -0.04 1.99 2.29 2jvmA12 GLU 10 HG2 -0.00 0.01 0.05 -0.04 2.34 2.36 2jvmA12 GLU 10 HG3 -0.00 0.01 0.18 -0.04 2.34 2.48 2jvmA12 SER 11 H -0.00 0.04 -0.24 -0.55 8.46 7.71 2jvmA12 SER 11 HA -0.00 0.21 0.97 -0.75 4.49 4.91 2jvmA12 SER 11 HB2 -0.00 0.09 -0.18 -0.04 3.95 3.82 2jvmA12 SER 11 HB3 -0.00 -0.03 0.04 -0.04 3.93 3.90 2jvmA12 ALA 12 H -0.00 0.34 0.07 -0.55 8.40 8.25 2jvmA12 ALA 12 HA -0.00 0.10 0.53 -0.75 4.34 4.22 2jvmA12 ALA 12 HB3 -0.00 0.02 -0.12 -0.04 1.41 1.27 2jvmA12 ARG 13 H -0.00 0.19 0.05 -0.55 8.46 8.15 2jvmA12 ARG 13 HA -0.00 0.18 0.94 -0.75 4.34 4.71 2jvmA12 ARG 13 HB2 -0.00 -0.04 0.08 -0.04 1.90 1.90 2jvmA12 ARG 13 HB3 -0.00 0.04 -0.08 -0.04 1.80 1.72 2jvmA12 ARG 13 HG2 -0.00 0.00 -0.04 -0.04 1.67 1.59 2jvmA12 ARG 13 HG3 -0.00 0.05 0.02 -0.04 1.67 1.70 2jvmA12 ARG 13 HD2 -0.00 0.10 -0.30 -0.04 3.22 2.98 2jvmA12 ARG 13 HD3 -0.00 -0.04 -0.16 -0.04 3.22 2.98 2jvmA12 MET 14 H -0.00 0.20 0.04 -0.55 8.47 8.16 2jvmA12 MET 14 HA -0.00 0.03 0.53 -0.75 4.52 4.33 2jvmA12 MET 14 HB2 -0.00 0.02 0.12 -0.04 2.15 2.25 2jvmA12 MET 14 HB3 -0.00 0.03 -0.03 -0.04 2.03 1.99 2jvmA12 MET 14 HG2 -0.00 0.02 -0.03 -0.04 2.63 2.58 2jvmA12 MET 14 HG3 -0.00 -0.00 -0.06 -0.04 2.56 2.46 2jvmA12 MET 14 HE3 -0.00 0.02 0.02 -0.04 2.10 2.10 2jvmA12 SER 15 H -0.00 0.10 0.16 -0.55 8.46 8.18 2jvmA12 SER 15 HA -0.00 -0.01 0.42 -0.75 4.49 4.15 2jvmA12 SER 15 HB2 -0.00 0.17 -0.06 -0.04 3.95 4.02 2jvmA12 SER 15 HB3 -0.00 0.01 0.02 -0.04 3.93 3.93 2jvmA12 ILE 16 H -0.00 0.12 0.14 -0.55 8.25 7.95 2jvmA12 ILE 16 HA -0.00 0.22 0.75 -0.75 4.18 4.40 2jvmA12 ILE 16 HB -0.00 -0.01 -0.14 -0.04 1.89 1.70 2jvmA12 ILE 16 HG12 -0.00 0.12 -0.40 -0.04 1.49 1.17 2jvmA12 ILE 16 HG13 -0.00 -0.09 -0.36 -0.04 1.21 0.72 2jvmA12 ILE 16 HG23 -0.00 0.00 0.03 -0.04 0.93 0.92 2jvmA12 ILE 16 HD13 -0.00 -0.01 -0.10 -0.04 0.88 0.74 2jvmA12 GLU 17 H -0.00 0.18 0.09 -0.55 8.60 8.32 2jvmA12 GLU 17 HA 0.00 0.12 0.83 -0.75 4.29 4.49 2jvmA12 GLU 17 HB2 0.00 -0.00 0.16 -0.04 2.09 2.21 2jvmA12 GLU 17 HB3 0.00 0.05 -0.03 -0.04 1.99 1.97 2jvmA12 GLU 17 HG2 0.00 0.03 -0.01 -0.04 2.34 2.32 2jvmA12 GLU 17 HG3 0.00 0.02 -0.05 -0.04 2.34 2.27 2jvmA12 ALA 18 H -0.00 0.18 0.13 -0.55 8.40 8.17 2jvmA12 ALA 18 HA -0.00 0.18 0.66 -0.75 4.34 4.43 2jvmA12 ALA 18 HB3 -0.00 -0.00 0.03 -0.04 1.41 1.40 2jvmA12 PRO 19 HA 0.00 0.02 0.50 -0.51 4.44 4.46 2jvmA12 PRO 19 HB2 -0.00 -0.01 0.08 -0.04 2.28 2.30 2jvmA12 PRO 19 HB3 -0.00 0.08 0.12 -0.04 2.02 2.17 2jvmA12 PRO 19 HG2 -0.01 -0.01 0.11 -0.04 2.03 2.08 2jvmA12 PRO 19 HG3 -0.00 0.08 0.10 -0.04 2.03 2.16 2jvmA12 PRO 19 HD2 -0.00 0.04 0.22 -0.04 3.68 3.90 2jvmA12 PRO 19 HD3 -0.00 0.35 0.40 -0.04 3.65 4.36 2jvmA12 GLU 20 H 0.01 0.11 0.24 -0.55 8.60 8.41 2jvmA12 GLU 20 HA 0.01 0.07 0.55 -0.75 4.29 4.17 2jvmA12 GLU 20 HB2 0.01 0.03 0.07 -0.04 2.09 2.17 2jvmA12 GLU 20 HB3 0.01 0.03 0.12 -0.04 1.99 2.11 2jvmA12 GLU 20 HG2 0.04 -0.02 -0.08 -0.04 2.34 2.24 2jvmA12 GLU 20 HG3 0.02 -0.02 -0.01 -0.04 2.34 2.29 2jvmA12 THR 21 H 0.02 0.11 0.19 -0.55 8.28 8.05 2jvmA12 THR 21 HA 0.05 0.23 0.88 -0.75 4.39 4.80 2jvmA12 THR 21 HB 0.01 0.06 0.05 -0.04 4.32 4.40 2jvmA12 THR 21 HG23 0.01 -0.01 0.04 -0.04 1.22 1.21 2jvmA12 VAL 22 H 0.14 0.31 0.21 -0.55 8.24 8.35 2jvmA12 VAL 22 HA 0.03 0.17 0.98 -0.75 4.13 4.56 2jvmA12 VAL 22 HB 0.31 -0.05 0.04 -0.04 2.12 2.37 2jvmA12 VAL 22 HG13 -0.14 -0.00 -0.16 -0.04 0.97 0.63 2jvmA12 VAL 22 HG23 0.11 0.03 -0.28 -0.04 0.95 0.78 2jvmA12 VAL 23 H -0.02 0.18 0.14 -0.55 8.24 8.00 2jvmA12 VAL 23 HA 0.01 0.37 0.96 -0.75 4.13 4.72 2jvmA12 VAL 23 HB -0.05 -0.04 0.10 -0.04 2.12 2.09 2jvmA12 VAL 23 HG13 -0.08 0.01 -0.19 -0.04 0.97 0.68 2jvmA12 VAL 23 HG23 -0.01 0.01 -0.06 -0.04 0.95 0.85 2jvmA12 VAL 24 H -0.06 0.72 0.29 -0.55 8.24 8.63 2jvmA12 VAL 24 HA -0.13 0.19 0.95 -0.75 4.13 4.38 2jvmA12 VAL 24 HB -0.10 -0.09 0.01 -0.04 2.12 1.90 2jvmA12 VAL 24 HG13 -0.28 0.02 -0.22 -0.04 0.97 0.45 2jvmA12 VAL 24 HG23 0.03 0.02 -0.23 -0.04 0.95 0.73 2jvmA12 SER 25 H -0.11 0.21 0.18 -0.55 8.46 8.19 2jvmA12 SER 25 HA -0.37 0.11 0.84 -0.75 4.49 4.32 2jvmA12 SER 25 HB2 -0.07 0.01 0.03 -0.04 3.95 3.89 2jvmA12 SER 25 HB3 -0.02 0.04 0.07 -0.04 3.93 3.98 2jvmA12 THR 26 H -0.08 0.02 -0.09 -0.55 8.28 7.58 2jvmA12 THR 26 HA 0.03 0.18 0.92 -0.75 4.39 4.76 2jvmA12 THR 26 HB 0.15 0.11 0.11 -0.04 4.32 4.65 2jvmA12 THR 26 HG23 0.08 -0.01 -0.03 -0.04 1.22 1.23 2jvmA12 TRP 27 H 0.18 0.22 0.14 -0.55 7.97 7.96 2jvmA12 TRP 27 HA -0.02 0.08 0.51 -0.75 4.62 4.44 2jvmA12 TRP 27 HB2 0.05 -0.00 0.09 -0.04 3.23 3.33 2jvmA12 TRP 27 HB3 -0.05 0.04 0.06 -0.04 3.23 3.24 2jvmA12 TRP 27 HD1 0.07 0.01 0.05 -0.04 7.22 7.31 2jvmA12 TRP 27 HE1 0.07 0.03 0.00 -0.04 10.20 10.26 2jvmA12 TRP 27 HE3 -0.53 0.02 0.01 -0.04 7.59 7.05 2jvmA12 TRP 27 HZ2 -0.03 0.03 -0.02 -0.04 7.44 7.38 2jvmA12 TRP 27 HZ3 -0.55 0.05 -0.20 -0.04 7.13 6.38 2jvmA12 TRP 27 HH2 -0.23 0.06 -0.05 -0.04 7.19 6.94 2jvmA12 LYS 28 H 0.27 0.03 -0.20 -0.55 8.42 7.96 2jvmA12 LYS 28 HA 0.25 0.30 1.09 -0.75 4.32 5.21 2jvmA12 LYS 28 HB2 0.45 0.07 -0.05 -0.04 1.87 2.30 2jvmA12 LYS 28 HB3 0.23 0.00 -0.00 -0.04 1.79 1.98 2jvmA12 LYS 28 HG2 0.23 -0.09 0.06 -0.04 1.46 1.62 2jvmA12 LYS 28 HG3 0.37 -0.02 0.06 -0.04 1.46 1.82 2jvmA12 LYS 28 HD2 0.07 -0.01 -0.01 -0.04 1.69 1.70 2jvmA12 LYS 28 HD3 0.01 0.03 -0.06 -0.04 1.68 1.61 2jvmA12 LYS 28 HE2 0.07 0.04 -0.06 -0.04 2.99 3.01 2jvmA12 LYS 28 HE3 0.08 -0.03 -0.03 -0.04 2.99 2.97 2jvmA12 VAL 29 H 0.20 0.62 0.08 -0.55 8.24 8.60 2jvmA12 VAL 29 HA 0.01 0.14 0.88 -0.75 4.13 4.40 2jvmA12 VAL 29 HB 0.04 0.01 -0.14 -0.04 2.12 1.99 2jvmA12 VAL 29 HG13 0.08 0.01 -0.24 -0.04 0.97 0.77 2jvmA12 VAL 29 HG23 0.18 -0.02 -0.12 -0.04 0.95 0.95 2jvmA12 ALA 30 H -0.30 0.18 0.09 -0.55 8.40 7.82 2jvmA12 ALA 30 HA -0.83 0.35 0.96 -0.75 4.34 4.07 2jvmA12 ALA 30 HB3 -1.42 0.00 0.04 -0.04 1.41 -0.01 2jvmA12 CYS 31 H -0.19 0.61 0.27 -0.55 8.50 8.65 2jvmA12 CYS 31 HA -0.02 0.09 0.72 -0.75 4.58 4.61 2jvmA12 CYS 31 HB2 0.16 0.01 0.02 -0.04 2.97 3.12 2jvmA12 CYS 31 HB3 0.14 0.02 0.13 -0.04 2.97 3.21 2jvmA12 ASP 32 H -0.15 0.18 0.16 -0.55 8.40 8.03 2jvmA12 ASP 32 HA -0.37 0.29 0.77 -0.75 4.63 4.56 2jvmA12 ASP 32 HB2 -0.20 0.02 -0.10 -0.04 2.71 2.39 2jvmA12 ASP 32 HB3 -0.17 0.07 0.02 -0.04 2.70 2.58 2jvmA12 GLY 33 H -0.32 -0.03 -0.07 -0.55 8.43 7.47 2jvmA12 GLY 33 HA2 -0.13 0.02 0.35 -0.51 4.01 3.74 2jvmA12 GLY 33 HA3 -0.32 -0.02 0.84 -0.51 4.01 4.00 2jvmA12 GLY 34 H -0.14 0.35 -0.54 -0.55 8.43 7.55 2jvmA12 GLY 34 HA2 -0.03 -0.03 0.26 -0.51 4.01 3.70 2jvmA12 GLY 34 HA3 -0.03 0.17 0.46 -0.51 4.01 4.10 2jvmA12 GLU 35 H -0.03 0.17 0.05 -0.55 8.60 8.25 2jvmA12 GLU 35 HA -0.04 0.12 0.55 -0.75 4.29 4.17 2jvmA12 GLU 35 HB2 -0.02 0.07 0.02 -0.04 2.09 2.12 2jvmA12 GLU 35 HB3 -0.02 -0.05 0.14 -0.04 1.99 2.02 2jvmA12 GLU 35 HG2 -0.02 0.00 0.01 -0.04 2.34 2.29 2jvmA12 GLU 35 HG3 -0.02 -0.01 0.04 -0.04 2.34 2.31 2jvmA12 GLY 36 H -0.03 0.12 0.11 -0.55 8.43 8.08 2jvmA12 GLY 36 HA2 -0.03 0.04 0.42 -0.51 4.01 3.93 2jvmA12 GLY 36 HA3 -0.02 0.06 0.33 -0.51 4.01 3.87 2jvmA12 ALA 37 H -0.02 0.16 0.15 -0.55 8.40 8.14 2jvmA12 ALA 37 HA -0.01 0.03 0.31 -0.75 4.34 3.92 2jvmA12 ALA 37 HB3 -0.00 0.05 0.03 -0.04 1.41 1.45 2jvmA12 LEU 38 H -0.02 0.44 -0.74 -0.55 8.37 7.50 2jvmA12 LEU 38 HA -0.00 0.22 0.80 -0.75 4.35 4.61 2jvmA12 LEU 38 HB2 -0.01 0.04 -0.25 -0.04 1.64 1.37 2jvmA12 LEU 38 HB3 -0.02 -0.22 0.07 -0.04 1.64 1.43 2jvmA12 LEU 38 HG -0.00 0.06 -0.01 -0.04 1.64 1.64 2jvmA12 LEU 38 HD13 -0.00 -0.03 0.01 -0.04 0.93 0.87 2jvmA12 LEU 38 HD23 0.01 0.01 0.03 -0.04 0.89 0.90 2jvmA12 GLY 39 H -0.02 0.10 -0.34 -0.55 8.43 7.62 2jvmA12 GLY 39 HA2 -0.04 0.10 0.53 -0.51 4.01 4.09 2jvmA12 GLY 39 HA3 -0.16 0.14 0.49 -0.51 4.01 3.98 2jvmA12 HIS 40 H -0.46 0.54 -0.06 -0.55 8.41 7.88 2jvmA12 HIS 40 HA -0.03 0.14 0.69 -0.75 4.63 4.68 2jvmA12 HIS 40 HB2 -0.21 0.06 0.02 -0.04 3.26 3.09 2jvmA12 HIS 40 HB3 0.01 0.07 -0.26 -0.04 3.20 2.98 2jvmA12 HIS 40 HD2 0.02 0.10 -0.32 -0.04 6.97 6.72 2jvmA12 HIS 40 HE1 -0.24 0.00 -0.23 -0.04 7.75 7.24 2jvmA12 PRO 41 HA -0.02 -0.01 0.51 -0.51 4.44 4.41 2jvmA12 PRO 41 HB2 -0.02 0.03 -0.00 -0.04 2.28 2.24 2jvmA12 PRO 41 HB3 0.01 0.03 0.08 -0.04 2.02 2.09 2jvmA12 PRO 41 HG2 0.05 0.04 0.07 -0.04 2.03 2.14 2jvmA12 PRO 41 HG3 0.03 0.03 0.08 -0.04 2.03 2.13 2jvmA12 PRO 41 HD2 0.05 0.11 0.17 -0.04 3.68 3.97 2jvmA12 PRO 41 HD3 0.06 0.14 0.14 -0.04 3.65 3.95 2jvmA12 ARG 42 H -0.05 0.03 0.18 -0.55 8.46 8.08 2jvmA12 ARG 42 HA -0.16 0.34 0.44 -0.75 4.34 4.21 2jvmA12 ARG 42 HB2 -0.12 -0.01 0.11 -0.04 1.90 1.83 2jvmA12 ARG 42 HB3 -0.06 -0.05 0.09 -0.04 1.80 1.74 2jvmA12 ARG 42 HG2 -0.53 -0.03 -0.30 -0.04 1.67 0.77 2jvmA12 ARG 42 HG3 -0.34 0.05 -0.38 -0.04 1.67 0.95 2jvmA12 ARG 42 HD2 -0.41 -0.02 -0.12 -0.04 3.22 2.63 2jvmA12 ARG 42 HD3 -0.16 0.00 -0.07 -0.04 3.22 2.95 2jvmA12 VAL 43 H -0.12 0.62 0.37 -0.55 8.24 8.56 2jvmA12 VAL 43 HA 0.05 0.17 0.91 -0.75 4.13 4.51 2jvmA12 VAL 43 HB 0.01 -0.12 0.02 -0.04 2.12 1.99 2jvmA12 VAL 43 HG13 0.12 0.01 -0.01 -0.04 0.97 1.04 2jvmA12 VAL 43 HG23 -0.21 0.05 -0.10 -0.04 0.95 0.66 2jvmA12 TRP 44 H 0.28 0.20 0.12 -0.55 7.97 8.02 2jvmA12 TRP 44 HA 0.06 0.24 0.97 -0.75 4.62 5.13 2jvmA12 TRP 44 HB2 0.04 -0.01 0.15 -0.04 3.23 3.37 2jvmA12 TRP 44 HB3 0.05 0.03 -0.04 -0.04 3.23 3.23 2jvmA12 TRP 44 HD1 0.02 0.03 -0.11 -0.04 7.22 7.13 2jvmA12 TRP 44 HE1 0.01 0.02 -0.11 -0.04 10.20 10.08 2jvmA12 TRP 44 HE3 0.05 0.02 -0.27 -0.04 7.59 7.35 2jvmA12 TRP 44 HZ2 0.01 0.01 -0.06 -0.04 7.44 7.36 2jvmA12 TRP 44 HZ3 0.03 0.03 -0.14 -0.04 7.13 7.02 2jvmA12 TRP 44 HH2 0.02 -0.00 -0.05 -0.04 7.19 7.12 2jvmA12 LEU 45 H 0.15 0.71 0.32 -0.55 8.37 9.01 2jvmA12 LEU 45 HA 0.15 0.20 0.89 -0.75 4.35 4.83 2jvmA12 LEU 45 HB2 0.13 0.00 0.05 -0.04 1.64 1.78 2jvmA12 LEU 45 HB3 0.11 0.02 0.10 -0.04 1.64 1.82 2jvmA12 LEU 45 HG 0.10 -0.03 -0.22 -0.04 1.64 1.46 2jvmA12 LEU 45 HD13 0.09 -0.02 -0.03 -0.04 0.93 0.94 2jvmA12 LEU 45 HD23 0.10 0.03 -0.02 -0.04 0.89 0.96 2jvmA12 SER 46 H 0.11 0.21 0.19 -0.55 8.46 8.44 2jvmA12 SER 46 HA 0.18 0.26 1.08 -0.75 4.49 5.25 2jvmA12 SER 46 HB2 0.14 -0.02 -0.13 -0.04 3.95 3.90 2jvmA12 SER 46 HB3 0.10 -0.04 0.01 -0.04 3.93 3.96 2jvmA12 ILE 47 H 0.20 0.80 0.28 -0.55 8.25 8.98 2jvmA12 ILE 47 HA 0.05 0.10 0.52 -0.75 4.18 4.09 2jvmA12 ILE 47 HB 0.26 -0.03 0.09 -0.04 1.89 2.17 2jvmA12 ILE 47 HG12 0.12 -0.04 -0.19 -0.04 1.49 1.34 2jvmA12 ILE 47 HG13 0.15 0.04 -0.12 -0.04 1.21 1.24 2jvmA12 ILE 47 HG23 0.03 0.06 -0.29 -0.04 0.93 0.69 2jvmA12 ILE 47 HD13 0.12 -0.00 -0.17 -0.04 0.88 0.78 2jvmA12 PRO 48 HA 0.02 0.11 0.57 -0.51 4.44 4.63 2jvmA12 PRO 48 HB2 -0.15 -0.17 0.15 -0.04 2.28 2.06 2jvmA12 PRO 48 HB3 -0.06 0.07 0.18 -0.04 2.02 2.16 2jvmA12 PRO 48 HG2 -0.19 0.07 0.20 -0.04 2.03 2.08 2jvmA12 PRO 48 HG3 -0.06 0.09 0.17 -0.04 2.03 2.19 2jvmA12 PRO 48 HD2 -0.15 0.21 0.28 -0.04 3.68 3.98 2jvmA12 PRO 48 HD3 -0.03 0.27 0.39 -0.04 3.65 4.23 2jvmA12 HIS 49 H 0.09 0.18 0.19 -0.55 8.41 8.32 2jvmA12 HIS 49 HA -0.02 0.16 0.19 -0.75 4.63 4.19 2jvmA12 HIS 49 HB2 -0.20 -0.01 0.09 -0.04 3.26 3.10 2jvmA12 HIS 49 HB3 -0.28 0.05 0.13 -0.04 3.20 3.05 2jvmA12 HIS 49 HD2 -0.23 -0.07 0.11 -0.04 6.97 6.73 2jvmA12 HIS 49 HE1 -1.38 -0.03 0.00 -0.04 7.75 6.30 2jvmA12 GLU 50 H -0.02 -0.09 -0.26 -0.55 8.60 7.69 2jvmA12 GLU 50 HA 0.04 0.28 0.89 -0.75 4.29 4.75 2jvmA12 GLU 50 HB2 0.01 0.07 0.06 -0.04 2.09 2.18 2jvmA12 GLU 50 HB3 -0.00 -0.02 -0.01 -0.04 1.99 1.92 2jvmA12 GLU 50 HG2 -0.05 0.08 -0.22 -0.04 2.34 2.12 2jvmA12 GLU 50 HG3 -0.02 0.04 -0.02 -0.04 2.34 2.29 2jvmA12 THR 51 H -0.13 -0.14 -0.08 -0.55 8.28 7.38 2jvmA12 THR 51 HA -0.15 0.21 0.67 -0.75 4.39 4.36 2jvmA12 THR 51 HB -1.17 0.04 0.04 -0.04 4.32 3.19 2jvmA12 THR 51 HG23 -0.22 0.01 0.01 -0.04 1.22 0.98 2jvmA12 GLY 52 H -0.21 0.29 0.09 -0.55 8.43 8.05 2jvmA12 GLY 52 HA2 0.01 0.02 0.25 -0.51 4.01 3.78 2jvmA12 GLY 52 HA3 -0.22 0.20 0.57 -0.51 4.01 4.04 2jvmA12 PHE 53 H -0.47 0.10 -0.02 -0.55 8.34 7.40 2jvmA12 PHE 53 HA 0.05 0.16 0.83 -0.75 4.62 4.90 2jvmA12 PHE 53 HB2 0.04 0.07 -0.01 -0.04 3.15 3.21 2jvmA12 PHE 53 HB3 0.01 0.07 -0.17 -0.04 3.06 2.92 2jvmA12 PHE 53 HD2 -0.37 0.08 -0.35 -0.04 7.28 6.59 2jvmA12 PHE 53 HE2 -0.09 0.03 -0.06 -0.04 7.38 7.22 2jvmA12 PHE 53 HZ -0.02 0.01 -0.03 -0.04 7.32 7.23 2jvmA12 VAL 54 H 0.22 0.66 0.30 -0.55 8.24 8.87 2jvmA12 VAL 54 HA -0.01 0.16 0.97 -0.75 4.13 4.50 2jvmA12 VAL 54 HB 0.07 0.02 -0.14 -0.04 2.12 2.04 2jvmA12 VAL 54 HG13 0.20 -0.00 -0.01 -0.04 0.97 1.12 2jvmA12 VAL 54 HG23 0.07 -0.01 -0.16 -0.04 0.95 0.81 2jvmA12 GLU 55 H 0.05 0.20 0.08 -0.55 8.60 8.39 2jvmA12 GLU 55 HA -0.00 0.31 1.04 -0.75 4.29 4.88 2jvmA12 GLU 55 HB2 0.07 -0.01 0.17 -0.04 2.09 2.28 2jvmA12 GLU 55 HB3 0.04 0.04 -0.04 -0.04 1.99 1.99 2jvmA12 GLU 55 HG2 0.12 0.04 -0.13 -0.04 2.34 2.33 2jvmA12 GLU 55 HG3 0.32 -0.05 -0.18 -0.04 2.34 2.39 2jvmA12 CYS 56 H -0.10 0.75 0.19 -0.55 8.50 8.78 2jvmA12 CYS 56 HA 0.03 0.05 0.56 -0.75 4.58 4.47 2jvmA12 CYS 56 HB2 -0.07 -0.08 0.29 -0.04 2.97 3.07 2jvmA12 CYS 56 HB3 0.07 -0.04 0.10 -0.04 2.97 3.06 2jvmA12 GLY 57 H 0.02 0.26 0.28 -0.55 8.43 8.44 2jvmA12 GLY 57 HA2 -0.00 0.12 0.38 -0.51 4.01 4.00 2jvmA12 GLY 57 HA3 -0.01 0.11 0.33 -0.51 4.01 3.92 2jvmA12 TYR 58 H 0.09 -0.03 -0.38 -0.55 8.29 7.42 2jvmA12 TYR 58 HA -0.13 0.15 0.42 -0.75 4.56 4.25 2jvmA12 TYR 58 HB2 -0.19 -0.08 0.05 -0.04 3.06 2.80 2jvmA12 TYR 58 HB3 -0.53 0.01 -0.10 -0.04 2.98 2.32 2jvmA12 TYR 58 HD2 -0.27 -0.01 -0.06 -0.04 7.15 6.76 2jvmA12 TYR 58 HE2 -0.09 0.00 -0.02 -0.04 6.85 6.70 2jvmA12 CYS 59 H 0.12 -0.04 -0.19 -0.55 8.50 7.84 2jvmA12 CYS 59 HA 0.15 0.27 0.77 -0.75 4.58 5.01 2jvmA12 CYS 59 HB2 0.48 -0.10 -0.18 -0.04 2.97 3.14 2jvmA12 CYS 59 HB3 0.17 -0.04 -0.13 -0.04 2.97 2.93 2jvmA12 ASP 60 H 0.04 -0.09 -0.11 -0.55 8.40 7.69 2jvmA12 ASP 60 HA -0.01 0.02 0.31 -0.75 4.63 4.19 2jvmA12 ASP 60 HB2 0.01 -0.01 -0.14 -0.04 2.71 2.53 2jvmA12 ASP 60 HB3 0.01 0.21 0.45 -0.04 2.70 3.32 2jvmA12 ARG 61 H -0.08 0.47 0.18 -0.55 8.46 8.48 2jvmA12 ARG 61 HA -0.17 0.27 0.91 -0.75 4.34 4.59 2jvmA12 ARG 61 HB2 -0.30 -0.17 0.13 -0.04 1.90 1.53 2jvmA12 ARG 61 HB3 -0.92 0.02 -0.06 -0.04 1.80 0.81 2jvmA12 ARG 61 HG2 -0.00 -0.06 -0.48 -0.04 1.67 1.09 2jvmA12 ARG 61 HG3 0.04 -0.11 -0.07 -0.04 1.67 1.49 2jvmA12 ARG 61 HD2 0.02 -0.06 -0.01 -0.04 3.22 3.13 2jvmA12 ARG 61 HD3 -0.04 0.22 0.02 -0.04 3.22 3.39 2jvmA12 ARG 62 H -0.17 0.30 0.07 -0.55 8.46 8.11 2jvmA12 ARG 62 HA -0.09 0.26 1.12 -0.75 4.34 4.88 2jvmA12 ARG 62 HB2 -0.03 -0.02 -0.04 -0.04 1.90 1.78 2jvmA12 ARG 62 HB3 -0.03 0.04 0.15 -0.04 1.80 1.91 2jvmA12 ARG 62 HG2 0.03 -0.01 -0.30 -0.04 1.67 1.35 2jvmA12 ARG 62 HG3 0.07 -0.02 -0.15 -0.04 1.67 1.53 2jvmA12 ARG 62 HD2 -0.04 0.02 -0.06 -0.04 3.22 3.10 2jvmA12 ARG 62 HD3 -0.14 0.01 -0.11 -0.04 3.22 2.93 2jvmA12 TYR 63 H -0.03 0.64 0.32 -0.55 8.29 8.66 2jvmA12 TYR 63 HA 0.05 0.25 0.98 -0.75 4.56 5.09 2jvmA12 TYR 63 HB2 0.06 -0.08 0.09 -0.04 3.06 3.09 2jvmA12 TYR 63 HB3 0.04 0.03 -0.06 -0.04 2.98 2.94 2jvmA12 TYR 63 HD2 0.02 0.04 -0.09 -0.04 7.15 7.08 2jvmA12 TYR 63 HE2 -0.01 -0.00 -0.13 -0.04 6.85 6.67 2jvmA12 ILE 64 H 0.19 0.61 0.34 -0.55 8.25 8.84 2jvmA12 ILE 64 HA 0.30 0.16 0.98 -0.75 4.18 4.86 2jvmA12 ILE 64 HB 0.11 -0.06 0.07 -0.04 1.89 1.96 2jvmA12 ILE 64 HG12 0.12 -0.01 -0.12 -0.04 1.49 1.44 2jvmA12 ILE 64 HG13 0.09 0.03 -0.07 -0.04 1.21 1.21 2jvmA12 ILE 64 HG23 0.28 0.06 -0.18 -0.04 0.93 1.05 2jvmA12 ILE 64 HD13 0.22 0.02 -0.17 -0.04 0.88 0.91 2jvmA12 HIS 65 H 0.28 0.69 0.36 -0.55 8.41 9.19 2jvmA12 HIS 65 HA -0.08 0.15 0.62 -0.75 4.63 4.57 2jvmA12 HIS 65 HB2 -0.14 0.03 0.00 -0.04 3.26 3.12 2jvmA12 HIS 65 HB3 -0.05 -0.02 0.14 -0.04 3.20 3.22 2jvmA12 HIS 65 HD2 -0.53 0.12 -0.36 -0.04 6.97 6.16 2jvmA12 HIS 65 HE1 -0.62 0.07 -0.02 -0.04 7.75 7.13 2jvmA12 GLU 66 H -0.82 0.64 0.34 -0.55 8.60 8.21 2jvmA12 GLU 66 HA -0.14 0.06 0.32 -0.75 4.29 3.77 2jvmA12 GLU 66 HB2 -0.17 0.02 -0.00 -0.04 2.09 1.91 2jvmA12 GLU 66 HB3 -0.28 0.04 0.02 -0.04 1.99 1.73 2jvmA12 GLU 66 HG2 -1.12 -0.01 0.18 -0.04 2.34 1.35 2jvmA12 GLU 66 HG3 -0.23 0.04 -0.06 -0.04 2.34 2.05 2jvmA12 SER 67 H -0.06 0.08 -0.25 -0.55 8.46 7.69 2jvmA12 SER 67 HA 0.10 0.12 0.37 -0.75 4.49 4.33 2jvmA12 SER 67 HB2 0.26 -0.02 0.05 -0.04 3.95 4.20 2jvmA12 SER 67 HB3 0.37 -0.01 0.00 -0.04 3.93 4.25 2jvmA12 PHE 68 H 0.31 0.11 -0.32 -0.55 8.34 7.88 2jvmA12 PHE 68 HA 0.10 0.14 0.52 -0.75 4.62 4.62 2jvmA12 PHE 68 HB2 0.16 -0.13 0.16 -0.04 3.15 3.30 2jvmA12 PHE 68 HB3 0.13 0.08 0.12 -0.04 3.06 3.35 2jvmA12 PHE 68 HD2 0.14 -0.06 -0.03 -0.04 7.28 7.29 2jvmA12 PHE 68 HE2 0.04 -0.06 -0.02 -0.04 7.38 7.31 2jvmA12 PHE 68 HZ 0.08 -0.07 0.00 -0.04 7.32 7.30 2jvmA12 ALA 69 H 0.07 0.17 -0.42 -0.55 8.40 7.68 2jvmA12 ALA 69 HA -0.12 0.11 0.56 -0.75 4.34 4.14 2jvmA12 ALA 69 HB3 -0.03 -0.00 -0.00 -0.04 1.41 1.34 2jvmA12 ALA 70 H -0.01 0.38 -0.10 -0.55 8.40 8.13 2jvmA12 ALA 70 HA 0.00 0.02 0.28 -0.75 4.34 3.89 2jvmA12 ALA 70 HB3 -0.03 0.05 -0.06 -0.04 1.41 1.33 2jvmA12 ALA 71 H -0.04 -0.01 -0.42 -0.55 8.40 7.38 2jvmA12 ALA 71 HA -0.04 0.18 0.61 -0.75 4.34 4.35 2jvmA12 ALA 71 HB3 -0.05 -0.01 -0.00 -0.04 1.41 1.31 2jvmA12 LYS 72 H -0.04 0.10 0.09 -0.55 8.42 8.01 2jvmA12 LYS 72 HA -0.04 0.09 0.50 -0.75 4.32 4.11 2jvmA12 LYS 72 HB2 -0.04 0.05 -0.03 -0.04 1.87 1.82 2jvmA12 LYS 72 HB3 -0.03 0.03 0.09 -0.04 1.79 1.84 2jvmA12 LYS 72 HG2 -0.04 -0.04 0.13 -0.04 1.46 1.47 2jvmA12 LYS 72 HG3 -0.05 -0.03 0.03 -0.04 1.46 1.37 2jvmA12 LYS 72 HD2 -0.02 0.02 -0.03 -0.04 1.69 1.62 2jvmA12 LYS 72 HD3 -0.02 0.02 0.02 -0.04 1.68 1.66 2jvmA12 LYS 72 HE2 -0.03 -0.00 0.02 -0.04 2.99 2.94 2jvmA12 LYS 72 HE3 -0.03 -0.02 -0.00 -0.04 2.99 2.89 2jvmA12 LEU 73 H -0.09 0.21 0.18 -0.55 8.37 8.13 2jvmA12 LEU 73 HA -0.21 0.08 0.82 -0.75 4.35 4.29 2jvmA12 LEU 73 HB2 -0.30 0.05 0.05 -0.04 1.64 1.39 2jvmA12 LEU 73 HB3 -0.71 -0.08 -0.02 -0.04 1.64 0.79 2jvmA12 LEU 73 HG -0.09 0.21 -0.02 -0.04 1.64 1.71 2jvmA12 LEU 73 HD13 0.02 -0.01 -0.08 -0.04 0.93 0.82 2jvmA12 LEU 73 HD23 -0.12 0.01 -0.25 -0.04 0.89 0.48 2jvmA12 GLU 74 H -0.19 0.07 0.12 -0.55 8.60 8.05 2jvmA12 GLU 74 HA -0.04 0.23 0.66 -0.75 4.29 4.38 2jvmA12 GLU 74 HB2 0.07 -0.01 -0.03 -0.04 2.09 2.08 2jvmA12 GLU 74 HB3 -0.00 0.06 0.00 -0.04 1.99 2.01 2jvmA12 GLU 74 HG2 -0.02 0.06 0.04 -0.04 2.34 2.37 2jvmA12 GLU 74 HG3 -0.07 0.02 0.14 -0.04 2.34 2.39 2jvmA12 HIS 75 H -0.07 -0.02 0.09 -0.55 8.41 7.86 2jvmA12 HIS 75 HA 0.05 -0.02 0.31 -0.75 4.63 4.22 2jvmA12 HIS 75 HB2 0.03 0.19 -0.09 -0.04 3.26 3.36 2jvmA12 HIS 75 HB3 0.04 0.03 0.14 -0.04 3.20 3.37 2jvmA12 HIS 75 HD2 -0.00 -0.02 0.05 -0.04 6.97 6.95 2jvmA12 HIS 75 HE1 0.01 0.02 -0.05 -0.04 7.75 7.69 2jvmA12 HIS 76 H 0.20 -0.08 -0.08 -0.55 8.41 7.90 2jvmA12 HIS 76 HA 0.08 0.13 0.26 -0.75 4.63 4.34 2jvmA12 HIS 76 HB2 0.02 -0.06 0.02 -0.04 3.26 3.21 2jvmA12 HIS 76 HB3 0.04 -0.02 0.00 -0.04 3.20 3.18 2jvmA12 HIS 76 HD2 -0.08 -0.01 -0.11 -0.04 6.97 6.73 2jvmA12 HIS 76 HE1 -0.00 0.01 0.01 -0.04 7.75 7.72 2jvmA12 HIS 77 H -0.35 0.06 0.17 -0.55 8.41 7.75 2jvmA12 HIS 77 HA -0.08 -0.01 0.33 -0.75 4.63 4.13 2jvmA12 HIS 77 HB2 0.12 -0.08 -0.40 -0.04 3.26 2.85 2jvmA12 HIS 77 HB3 -0.01 0.15 0.18 -0.04 3.20 3.48 2jvmA12 HIS 77 HD2 -0.02 0.02 0.08 -0.04 6.97 7.00 2jvmA12 HIS 77 HE1 -0.04 -0.01 0.01 -0.04 7.75 7.66 2jvmA12 HIS 78 H -0.70 0.15 0.19 -0.55 8.41 7.50 2jvmA12 HIS 78 HA -0.01 0.23 0.90 -0.75 4.63 4.99 2jvmA12 HIS 78 HB2 -0.06 0.03 0.11 -0.04 3.26 3.30 2jvmA12 HIS 78 HB3 -0.05 0.01 -0.12 -0.04 3.20 3.00 2jvmA12 HIS 78 HD2 -0.26 0.33 -0.25 -0.04 6.97 6.74 2jvmA12 HIS 78 HE1 -0.07 -0.02 -0.01 -0.04 7.75 7.61 2jvmA12 HIS 79 H 0.18 0.14 0.15 -0.55 8.41 8.34 2jvmA12 HIS 79 HA 0.01 0.09 0.58 -0.75 4.63 4.55 2jvmA12 HIS 79 HB2 0.03 0.02 0.06 -0.04 3.26 3.34 2jvmA12 HIS 79 HB3 0.03 0.05 0.08 -0.04 3.20 3.32 2jvmA12 HIS 79 HD2 0.04 0.12 -0.12 -0.04 6.97 6.97 2jvmA12 HIS 79 HE1 0.03 0.01 0.01 -0.04 7.75 7.76 2jvmA12 HIS 80 H -0.45 0.10 0.08 -0.55 8.41 7.59 2jvmA12 HIS 80 HA -0.07 0.21 0.58 -0.75 4.63 4.61 2jvmA12 HIS 80 HB2 -0.29 -0.01 0.11 -0.04 3.26 3.03 2jvmA12 HIS 80 HB3 -0.12 0.03 0.07 -0.04 3.20 3.13 2jvmA12 HIS 80 HD2 -0.21 -0.00 0.02 -0.04 6.97 6.73 2jvmA12 HIS 80 HE1 -0.04 -0.00 -0.01 -0.04 7.75 7.65