============================================================================= 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 0.170 12.024 1.305 -99.200 -91.000 TRP6 27 1.020 -0.351 12.559 -0.933 -99.200 -91.000 HIS 40 0.900 3.581 -6.883 -4.340 -99.200 -91.000 TRP 44 1.040 5.609 -0.922 5.053 -99.200 -91.000 TRP6 44 1.020 3.525 -0.403 6.031 -99.200 -91.000 HIS 49 0.900 3.856 12.562 -0.614 -99.200 -91.000 PHE 53 1.000 -1.561 9.232 -11.412 -99.200 -91.000 TYR 58 0.840 7.120 -7.447 -7.886 -99.200 -91.000 TYR 63 0.840 -2.492 0.537 -3.958 -99.200 -91.000 HIS 65 0.900 -4.350 12.163 -1.039 -99.200 -91.000 PHE 68 1.000 -5.542 12.440 -10.240 -99.200 -91.000 HIS 75 0.900 -18.984 5.427 -1.836 -99.200 -91.000 HIS 76 0.900 -18.912 10.586 5.363 -99.200 -91.000 HIS 77 0.900 -20.633 1.603 7.789 -99.200 -91.000 HIS 78 0.900 -23.853 7.919 11.341 -99.200 -91.000 HIS 79 0.900 -17.447 4.829 13.117 -99.200 -91.000 HIS 80 0.900 -23.127 4.885 18.858 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jvmA5 MET 1 HA -0.01 -0.02 0.19 -0.75 4.52 3.92 2jvmA5 MET 1 HB2 -0.01 -0.08 0.12 -0.04 2.15 2.13 2jvmA5 MET 1 HB3 -0.01 0.01 -0.02 -0.04 2.03 1.96 2jvmA5 MET 1 HG2 -0.01 -0.00 0.02 -0.04 2.63 2.60 2jvmA5 MET 1 HG3 -0.01 0.00 0.03 -0.04 2.56 2.54 2jvmA5 MET 1 HE3 -0.02 0.00 0.01 -0.04 2.10 2.06 2jvmA5 ARG 2 H -0.01 0.12 0.06 -0.55 8.46 8.07 2jvmA5 ARG 2 HA -0.00 0.03 0.41 -0.75 4.34 4.02 2jvmA5 ARG 2 HB2 -0.00 -0.02 0.09 -0.04 1.90 1.93 2jvmA5 ARG 2 HB3 -0.00 0.00 0.17 -0.04 1.80 1.93 2jvmA5 ARG 2 HG2 -0.00 -0.01 -0.16 -0.04 1.67 1.45 2jvmA5 ARG 2 HG3 -0.00 0.01 -0.04 -0.04 1.67 1.60 2jvmA5 ARG 2 HD2 -0.00 -0.01 -0.00 -0.04 3.22 3.17 2jvmA5 ARG 2 HD3 -0.00 0.01 -0.02 -0.04 3.22 3.16 2jvmA5 ARG 3 H -0.00 0.22 0.17 -0.55 8.46 8.29 2jvmA5 ARG 3 HA -0.01 0.13 0.91 -0.75 4.34 4.62 2jvmA5 ARG 3 HB2 -0.01 0.08 -0.14 -0.04 1.90 1.80 2jvmA5 ARG 3 HB3 -0.00 -0.01 0.19 -0.04 1.80 1.94 2jvmA5 ARG 3 HG2 -0.00 -0.03 -0.01 -0.04 1.67 1.59 2jvmA5 ARG 3 HG3 -0.00 -0.01 -0.14 -0.04 1.67 1.48 2jvmA5 ARG 3 HD2 -0.01 0.01 -0.04 -0.04 3.22 3.14 2jvmA5 ARG 3 HD3 -0.01 -0.03 -0.02 -0.04 3.22 3.12 2jvmA5 GLN 4 H -0.00 0.18 -0.13 -0.55 8.47 7.97 2jvmA5 GLN 4 HA -0.00 0.11 0.38 -0.75 4.36 4.09 2jvmA5 GLN 4 HB2 -0.00 0.20 -0.03 -0.04 2.15 2.28 2jvmA5 GLN 4 HB3 -0.00 -0.07 0.01 -0.04 2.02 1.92 2jvmA5 GLN 4 HG2 -0.00 -0.02 -0.21 -0.04 2.40 2.12 2jvmA5 GLN 4 HG3 -0.00 0.04 0.02 -0.04 2.39 2.41 2jvmA5 GLN 4 HE21 -0.00 -0.03 -0.04 -0.04 6.97 6.86 2jvmA5 GLN 4 HE22 -0.00 -0.02 -0.03 -0.04 7.69 7.61 2jvmA5 PRO 5 HA -0.00 0.07 0.69 -0.51 4.44 4.69 2jvmA5 PRO 5 HB2 -0.00 0.11 -0.03 -0.04 2.28 2.32 2jvmA5 PRO 5 HB3 -0.00 0.05 0.10 -0.04 2.02 2.12 2jvmA5 PRO 5 HG2 -0.00 0.03 0.07 -0.04 2.03 2.09 2jvmA5 PRO 5 HG3 -0.00 0.05 0.06 -0.04 2.03 2.10 2jvmA5 PRO 5 HD2 -0.00 0.13 0.13 -0.04 3.68 3.89 2jvmA5 PRO 5 HD3 -0.00 0.09 0.07 -0.04 3.65 3.76 2jvmA5 LYS 6 H -0.00 0.18 0.20 -0.55 8.42 8.24 2jvmA5 LYS 6 HA -0.00 0.18 0.63 -0.75 4.32 4.37 2jvmA5 LYS 6 HB2 -0.00 -0.00 0.12 -0.04 1.87 1.94 2jvmA5 LYS 6 HB3 -0.00 0.03 0.04 -0.04 1.79 1.82 2jvmA5 LYS 6 HG2 -0.00 0.01 0.09 -0.04 1.46 1.51 2jvmA5 LYS 6 HG3 -0.00 0.02 -0.17 -0.04 1.46 1.27 2jvmA5 LYS 6 HD2 0.00 -0.00 -0.01 -0.04 1.69 1.63 2jvmA5 LYS 6 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 2jvmA5 LYS 6 HE2 0.00 -0.01 0.00 -0.04 2.99 2.94 2jvmA5 LYS 6 HE3 -0.00 0.01 0.01 -0.04 2.99 2.97 2jvmA5 THR 7 H -0.00 0.06 -0.12 -0.55 8.28 7.67 2jvmA5 THR 7 HA -0.00 0.17 0.80 -0.75 4.39 4.60 2jvmA5 THR 7 HB -0.00 -0.03 0.03 -0.04 4.32 4.28 2jvmA5 THR 7 HG23 -0.00 0.02 -0.11 -0.04 1.22 1.08 2jvmA5 ARG 8 H -0.00 0.18 0.08 -0.55 8.46 8.16 2jvmA5 ARG 8 HA -0.01 0.16 0.85 -0.75 4.34 4.59 2jvmA5 ARG 8 HB2 -0.00 -0.03 0.09 -0.04 1.90 1.92 2jvmA5 ARG 8 HB3 -0.01 0.05 0.00 -0.04 1.80 1.80 2jvmA5 ARG 8 HG2 -0.00 0.06 -0.14 -0.04 1.67 1.55 2jvmA5 ARG 8 HG3 -0.00 -0.02 -0.12 -0.04 1.67 1.48 2jvmA5 ARG 8 HD2 -0.00 0.02 -0.04 -0.04 3.22 3.16 2jvmA5 ARG 8 HD3 -0.00 -0.03 -0.02 -0.04 3.22 3.13 2jvmA5 GLN 9 H -0.01 0.26 0.18 -0.55 8.47 8.35 2jvmA5 GLN 9 HA -0.01 0.14 0.78 -0.75 4.36 4.53 2jvmA5 GLN 9 HB2 -0.01 0.05 -0.02 -0.04 2.15 2.13 2jvmA5 GLN 9 HB3 -0.02 -0.05 0.13 -0.04 2.02 2.04 2jvmA5 GLN 9 HG2 -0.01 0.03 -0.03 -0.04 2.40 2.35 2jvmA5 GLN 9 HG3 -0.01 -0.06 -0.61 -0.04 2.39 1.67 2jvmA5 GLN 9 HE21 -0.01 -0.03 -0.13 -0.04 6.97 6.76 2jvmA5 GLN 9 HE22 -0.01 0.01 -0.05 -0.04 7.69 7.60 2jvmA5 GLU 10 H -0.02 0.14 0.15 -0.55 8.60 8.32 2jvmA5 GLU 10 HA -0.02 0.12 0.33 -0.75 4.29 3.97 2jvmA5 GLU 10 HB2 -0.01 0.13 0.03 -0.04 2.09 2.20 2jvmA5 GLU 10 HB3 -0.02 0.12 0.27 -0.04 1.99 2.32 2jvmA5 GLU 10 HG2 -0.03 0.03 0.03 -0.04 2.34 2.33 2jvmA5 GLU 10 HG3 -0.02 -0.16 -0.17 -0.04 2.34 1.95 2jvmA5 SER 11 H -0.01 -0.01 -0.23 -0.55 8.46 7.66 2jvmA5 SER 11 HA -0.01 0.15 0.53 -0.75 4.49 4.40 2jvmA5 SER 11 HB2 -0.01 -0.02 -0.01 -0.04 3.95 3.88 2jvmA5 SER 11 HB3 -0.01 -0.00 -0.03 -0.04 3.93 3.85 2jvmA5 ALA 12 H -0.01 0.17 0.03 -0.55 8.40 8.05 2jvmA5 ALA 12 HA -0.01 0.01 0.37 -0.75 4.34 3.96 2jvmA5 ALA 12 HB3 -0.01 0.05 0.06 -0.04 1.41 1.47 2jvmA5 ARG 13 H -0.01 0.67 -0.31 -0.55 8.46 8.26 2jvmA5 ARG 13 HA -0.01 0.09 0.88 -0.75 4.34 4.53 2jvmA5 ARG 13 HB2 -0.02 0.03 0.12 -0.04 1.90 1.99 2jvmA5 ARG 13 HB3 -0.02 -0.03 0.02 -0.04 1.80 1.73 2jvmA5 ARG 13 HG2 -0.01 0.01 -0.08 -0.04 1.67 1.55 2jvmA5 ARG 13 HG3 -0.01 0.02 -0.01 -0.04 1.67 1.63 2jvmA5 ARG 13 HD2 -0.02 -0.01 -0.01 -0.04 3.22 3.15 2jvmA5 ARG 13 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.15 2jvmA5 MET 14 H -0.01 0.17 -0.04 -0.55 8.47 8.05 2jvmA5 MET 14 HA -0.01 0.33 0.41 -0.75 4.52 4.49 2jvmA5 MET 14 HB2 -0.01 -0.09 0.01 -0.04 2.15 2.03 2jvmA5 MET 14 HB3 -0.01 0.05 0.03 -0.04 2.03 2.05 2jvmA5 MET 14 HG2 -0.01 0.10 -0.01 -0.04 2.63 2.67 2jvmA5 MET 14 HG3 -0.01 -0.01 -0.09 -0.04 2.56 2.41 2jvmA5 MET 14 HE3 -0.01 0.01 -0.01 -0.04 2.10 2.06 2jvmA5 SER 15 H -0.02 -0.08 -0.17 -0.55 8.46 7.64 2jvmA5 SER 15 HA -0.02 -0.08 0.31 -0.75 4.49 3.95 2jvmA5 SER 15 HB2 -0.03 0.24 0.04 -0.04 3.95 4.16 2jvmA5 SER 15 HB3 -0.03 0.01 -0.04 -0.04 3.93 3.83 2jvmA5 ILE 16 H -0.02 0.12 0.11 -0.55 8.25 7.90 2jvmA5 ILE 16 HA -0.01 0.23 0.90 -0.75 4.18 4.54 2jvmA5 ILE 16 HB -0.01 0.07 -0.12 -0.04 1.89 1.79 2jvmA5 ILE 16 HG12 -0.01 0.03 -0.05 -0.04 1.49 1.42 2jvmA5 ILE 16 HG13 -0.01 -0.12 0.02 -0.04 1.21 1.05 2jvmA5 ILE 16 HG23 -0.00 0.00 -0.08 -0.04 0.93 0.81 2jvmA5 ILE 16 HD13 -0.02 0.01 -0.05 -0.04 0.88 0.79 2jvmA5 GLU 17 H 0.00 0.14 0.08 -0.55 8.60 8.27 2jvmA5 GLU 17 HA -0.07 0.12 0.67 -0.75 4.29 4.26 2jvmA5 GLU 17 HB2 0.06 -0.01 0.20 -0.04 2.09 2.30 2jvmA5 GLU 17 HB3 -0.14 0.09 0.06 -0.04 1.99 1.96 2jvmA5 GLU 17 HG2 -0.03 -0.02 0.02 -0.04 2.34 2.27 2jvmA5 GLU 17 HG3 0.03 0.04 0.09 -0.04 2.34 2.46 2jvmA5 ALA 18 H -0.05 0.21 0.18 -0.55 8.40 8.19 2jvmA5 ALA 18 HA -0.02 0.04 0.46 -0.75 4.34 4.08 2jvmA5 ALA 18 HB3 -0.03 0.01 0.07 -0.04 1.41 1.42 2jvmA5 PRO 19 HA -0.00 0.12 0.65 -0.51 4.44 4.70 2jvmA5 PRO 19 HB2 0.00 -0.04 0.08 -0.04 2.28 2.28 2jvmA5 PRO 19 HB3 0.02 0.02 0.13 -0.04 2.02 2.15 2jvmA5 PRO 19 HG2 -0.01 -0.00 0.02 -0.04 2.03 2.00 2jvmA5 PRO 19 HG3 0.01 0.01 0.08 -0.04 2.03 2.08 2jvmA5 PRO 19 HD2 -0.01 0.03 0.23 -0.04 3.68 3.89 2jvmA5 PRO 19 HD3 0.00 0.23 0.26 -0.04 3.65 4.10 2jvmA5 GLU 20 H -0.01 0.02 0.15 -0.55 8.60 8.22 2jvmA5 GLU 20 HA -0.02 -0.03 0.35 -0.75 4.29 3.83 2jvmA5 GLU 20 HB2 -0.02 -0.04 -0.33 -0.04 2.09 1.66 2jvmA5 GLU 20 HB3 -0.03 0.10 0.15 -0.04 1.99 2.17 2jvmA5 GLU 20 HG2 -0.02 0.00 0.08 -0.04 2.34 2.36 2jvmA5 GLU 20 HG3 -0.02 0.01 0.02 -0.04 2.34 2.30 2jvmA5 THR 21 H -0.06 -0.01 0.09 -0.55 8.28 7.75 2jvmA5 THR 21 HA -0.14 -0.07 0.41 -0.75 4.39 3.84 2jvmA5 THR 21 HB -0.05 0.41 -0.06 -0.04 4.32 4.58 2jvmA5 THR 21 HG23 -0.06 0.04 -0.09 -0.04 1.22 1.06 2jvmA5 VAL 22 H -0.20 0.17 0.12 -0.55 8.24 7.78 2jvmA5 VAL 22 HA 0.00 0.20 0.77 -0.75 4.13 4.35 2jvmA5 VAL 22 HB 0.20 -0.06 0.16 -0.04 2.12 2.38 2jvmA5 VAL 22 HG13 0.15 0.01 -0.15 -0.04 0.97 0.93 2jvmA5 VAL 22 HG23 0.03 -0.01 -0.08 -0.04 0.95 0.85 2jvmA5 VAL 23 H -0.01 0.30 0.18 -0.55 8.24 8.17 2jvmA5 VAL 23 HA 0.02 0.33 1.08 -0.75 4.13 4.81 2jvmA5 VAL 23 HB -0.04 -0.02 0.18 -0.04 2.12 2.20 2jvmA5 VAL 23 HG13 -0.04 0.02 -0.13 -0.04 0.97 0.78 2jvmA5 VAL 23 HG23 -0.02 0.01 -0.06 -0.04 0.95 0.85 2jvmA5 VAL 24 H -0.06 0.73 0.38 -0.55 8.24 8.73 2jvmA5 VAL 24 HA -0.08 0.19 0.93 -0.75 4.13 4.41 2jvmA5 VAL 24 HB -0.07 -0.29 0.12 -0.04 2.12 1.84 2jvmA5 VAL 24 HG13 0.02 0.00 -0.24 -0.04 0.97 0.71 2jvmA5 VAL 24 HG23 -0.00 0.05 -0.13 -0.04 0.95 0.83 2jvmA5 SER 25 H -0.16 0.21 0.19 -0.55 8.46 8.16 2jvmA5 SER 25 HA -0.86 0.07 0.88 -0.75 4.49 3.83 2jvmA5 SER 25 HB2 -0.19 0.04 0.07 -0.04 3.95 3.83 2jvmA5 SER 25 HB3 -0.12 0.02 0.06 -0.04 3.93 3.86 2jvmA5 THR 26 H -0.16 0.00 -0.10 -0.55 8.28 7.48 2jvmA5 THR 26 HA -0.08 0.14 0.77 -0.75 4.39 4.46 2jvmA5 THR 26 HB 0.01 0.07 -0.00 -0.04 4.32 4.36 2jvmA5 THR 26 HG23 0.08 -0.03 0.03 -0.04 1.22 1.27 2jvmA5 TRP 27 H 0.13 0.15 0.14 -0.55 7.97 7.84 2jvmA5 TRP 27 HA -0.00 0.14 0.45 -0.75 4.62 4.45 2jvmA5 TRP 27 HB2 0.04 -0.03 0.09 -0.04 3.23 3.30 2jvmA5 TRP 27 HB3 -0.22 0.03 0.01 -0.04 3.23 3.01 2jvmA5 TRP 27 HD1 0.09 -0.02 0.05 -0.04 7.22 7.30 2jvmA5 TRP 27 HE1 0.04 0.01 0.00 -0.04 10.20 10.21 2jvmA5 TRP 27 HE3 -0.41 -0.00 -0.11 -0.04 7.59 7.02 2jvmA5 TRP 27 HZ2 -0.27 0.02 -0.02 -0.04 7.44 7.12 2jvmA5 TRP 27 HZ3 -0.32 0.01 -0.27 -0.04 7.13 6.51 2jvmA5 TRP 27 HH2 -0.38 0.05 -0.08 -0.04 7.19 6.73 2jvmA5 LYS 28 H 0.23 0.01 -0.03 -0.55 8.42 8.07 2jvmA5 LYS 28 HA 0.18 0.39 0.90 -0.75 4.32 5.05 2jvmA5 LYS 28 HB2 0.23 0.04 -0.05 -0.04 1.87 2.05 2jvmA5 LYS 28 HB3 0.14 -0.01 0.03 -0.04 1.79 1.91 2jvmA5 LYS 28 HG2 0.15 -0.11 0.12 -0.04 1.46 1.58 2jvmA5 LYS 28 HG3 0.16 0.01 0.09 -0.04 1.46 1.68 2jvmA5 LYS 28 HD2 0.03 -0.00 0.01 -0.04 1.69 1.69 2jvmA5 LYS 28 HD3 -0.06 0.02 -0.03 -0.04 1.68 1.58 2jvmA5 LYS 28 HE2 0.01 0.03 -0.03 -0.04 2.99 2.96 2jvmA5 LYS 28 HE3 0.07 -0.03 0.01 -0.04 2.99 3.00 2jvmA5 VAL 29 H 0.09 0.66 0.31 -0.55 8.24 8.75 2jvmA5 VAL 29 HA 0.04 0.15 0.90 -0.75 4.13 4.46 2jvmA5 VAL 29 HB -0.37 0.02 -0.12 -0.04 2.12 1.61 2jvmA5 VAL 29 HG13 -0.02 0.02 -0.27 -0.04 0.97 0.66 2jvmA5 VAL 29 HG23 -0.34 -0.00 -0.04 -0.04 0.95 0.52 2jvmA5 ALA 30 H -0.08 0.17 0.10 -0.55 8.40 8.04 2jvmA5 ALA 30 HA -0.47 0.33 1.02 -0.75 4.34 4.47 2jvmA5 ALA 30 HB3 -0.69 -0.00 0.07 -0.04 1.41 0.74 2jvmA5 CYS 31 H -0.21 0.52 0.31 -0.55 8.50 8.57 2jvmA5 CYS 31 HA 0.00 0.12 0.62 -0.75 4.58 4.57 2jvmA5 CYS 31 HB2 -0.08 -0.00 0.01 -0.04 2.97 2.85 2jvmA5 CYS 31 HB3 0.10 -0.02 0.06 -0.04 2.97 3.07 2jvmA5 ASP 32 H -0.04 0.18 -0.02 -0.55 8.40 7.98 2jvmA5 ASP 32 HA -0.32 0.22 0.54 -0.75 4.63 4.32 2jvmA5 ASP 32 HB2 -0.16 0.06 -0.32 -0.04 2.71 2.25 2jvmA5 ASP 32 HB3 -0.11 -0.01 0.05 -0.04 2.70 2.60 2jvmA5 GLY 33 H -1.01 0.13 0.10 -0.55 8.43 7.10 2jvmA5 GLY 33 HA2 -0.27 -0.05 0.49 -0.51 4.01 3.67 2jvmA5 GLY 33 HA3 -0.15 0.21 0.81 -0.51 4.01 4.36 2jvmA5 GLY 34 H -0.03 0.24 0.06 -0.55 8.43 8.15 2jvmA5 GLY 34 HA2 0.00 0.04 0.35 -0.51 4.01 3.89 2jvmA5 GLY 34 HA3 0.05 -0.04 0.36 -0.51 4.01 3.88 2jvmA5 GLU 35 H 0.02 0.10 0.11 -0.55 8.60 8.28 2jvmA5 GLU 35 HA -0.00 0.13 0.55 -0.75 4.29 4.21 2jvmA5 GLU 35 HB2 0.01 0.01 0.12 -0.04 2.09 2.19 2jvmA5 GLU 35 HB3 -0.00 0.00 0.11 -0.04 1.99 2.06 2jvmA5 GLU 35 HG2 -0.02 0.02 0.06 -0.04 2.34 2.37 2jvmA5 GLU 35 HG3 -0.02 -0.04 0.10 -0.04 2.34 2.35 2jvmA5 GLY 36 H 0.00 0.14 0.18 -0.55 8.43 8.20 2jvmA5 GLY 36 HA2 0.00 0.06 0.36 -0.51 4.01 3.93 2jvmA5 GLY 36 HA3 0.01 0.02 0.55 -0.51 4.01 4.07 2jvmA5 ALA 37 H 0.02 0.15 0.19 -0.55 8.40 8.21 2jvmA5 ALA 37 HA 0.01 0.25 0.83 -0.75 4.34 4.67 2jvmA5 ALA 37 HB3 0.01 0.01 0.08 -0.04 1.41 1.48 2jvmA5 LEU 38 H 0.03 0.33 -0.24 -0.55 8.37 7.95 2jvmA5 LEU 38 HA 0.10 0.14 0.40 -0.75 4.35 4.24 2jvmA5 LEU 38 HB2 0.08 0.03 0.12 -0.04 1.64 1.82 2jvmA5 LEU 38 HB3 0.16 -0.01 0.07 -0.04 1.64 1.81 2jvmA5 LEU 38 HG 0.04 -0.05 0.09 -0.04 1.64 1.67 2jvmA5 LEU 38 HD13 0.04 0.00 0.06 -0.04 0.93 0.99 2jvmA5 LEU 38 HD23 0.02 0.03 -0.04 -0.04 0.89 0.86 2jvmA5 GLY 39 H 0.07 0.61 0.20 -0.55 8.43 8.77 2jvmA5 GLY 39 HA2 -0.07 -0.02 0.85 -0.51 4.01 4.26 2jvmA5 GLY 39 HA3 -0.01 0.06 0.23 -0.51 4.01 3.78 2jvmA5 HIS 40 H -0.31 0.21 0.14 -0.55 8.41 7.90 2jvmA5 HIS 40 HA -0.05 0.13 0.53 -0.75 4.63 4.48 2jvmA5 HIS 40 HB2 -0.43 0.06 0.05 -0.04 3.26 2.90 2jvmA5 HIS 40 HB3 -0.21 0.08 -0.24 -0.04 3.20 2.79 2jvmA5 HIS 40 HD2 0.11 0.06 -0.31 -0.04 6.97 6.78 2jvmA5 HIS 40 HE1 -0.10 -0.04 -0.27 -0.04 7.75 7.29 2jvmA5 PRO 41 HA -0.05 0.03 0.46 -0.51 4.44 4.37 2jvmA5 PRO 41 HB2 -0.03 0.13 -0.04 -0.04 2.28 2.30 2jvmA5 PRO 41 HB3 -0.02 0.01 0.12 -0.04 2.02 2.08 2jvmA5 PRO 41 HG2 -0.06 0.04 0.00 -0.04 2.03 1.97 2jvmA5 PRO 41 HG3 -0.02 0.04 0.05 -0.04 2.03 2.07 2jvmA5 PRO 41 HD2 -0.03 0.10 0.20 -0.04 3.68 3.91 2jvmA5 PRO 41 HD3 0.00 0.13 0.12 -0.04 3.65 3.86 2jvmA5 ARG 42 H -0.08 0.04 0.17 -0.55 8.46 8.04 2jvmA5 ARG 42 HA -0.14 0.41 0.63 -0.75 4.34 4.49 2jvmA5 ARG 42 HB2 -0.16 -0.02 0.13 -0.04 1.90 1.80 2jvmA5 ARG 42 HB3 -0.17 -0.07 0.13 -0.04 1.80 1.66 2jvmA5 ARG 42 HG2 -0.41 0.15 -0.07 -0.04 1.67 1.30 2jvmA5 ARG 42 HG3 -0.34 -0.04 -0.06 -0.04 1.67 1.19 2jvmA5 ARG 42 HD2 -0.70 0.01 -0.73 -0.04 3.22 1.76 2jvmA5 ARG 42 HD3 -1.37 -0.04 -0.20 -0.04 3.22 1.58 2jvmA5 VAL 43 H -0.17 0.61 0.39 -0.55 8.24 8.52 2jvmA5 VAL 43 HA -0.14 0.17 0.90 -0.75 4.13 4.31 2jvmA5 VAL 43 HB -0.08 -0.09 -0.04 -0.04 2.12 1.87 2jvmA5 VAL 43 HG13 -0.02 0.01 -0.01 -0.04 0.97 0.91 2jvmA5 VAL 43 HG23 -0.12 0.07 -0.19 -0.04 0.95 0.67 2jvmA5 TRP 44 H 0.13 0.19 0.13 -0.55 7.97 7.87 2jvmA5 TRP 44 HA -0.02 0.21 0.94 -0.75 4.62 5.00 2jvmA5 TRP 44 HB2 -0.01 -0.02 0.16 -0.04 3.23 3.33 2jvmA5 TRP 44 HB3 -0.00 0.03 -0.04 -0.04 3.23 3.17 2jvmA5 TRP 44 HD1 -0.01 0.01 -0.01 -0.04 7.22 7.16 2jvmA5 TRP 44 HE1 -0.00 0.01 -0.07 -0.04 10.20 10.10 2jvmA5 TRP 44 HE3 -0.00 0.02 -0.23 -0.04 7.59 7.34 2jvmA5 TRP 44 HZ2 0.00 0.00 -0.06 -0.04 7.44 7.35 2jvmA5 TRP 44 HZ3 0.00 0.01 -0.13 -0.04 7.13 6.98 2jvmA5 TRP 44 HH2 0.00 0.00 -0.05 -0.04 7.19 7.10 2jvmA5 LEU 45 H 0.08 0.79 0.36 -0.55 8.37 9.05 2jvmA5 LEU 45 HA 0.07 0.18 0.95 -0.75 4.35 4.80 2jvmA5 LEU 45 HB2 -0.09 0.02 0.05 -0.04 1.64 1.59 2jvmA5 LEU 45 HB3 -0.00 -0.02 0.00 -0.04 1.64 1.58 2jvmA5 LEU 45 HG -0.05 0.01 -0.18 -0.04 1.64 1.37 2jvmA5 LEU 45 HD13 -0.05 -0.01 -0.06 -0.04 0.93 0.77 2jvmA5 LEU 45 HD23 0.00 0.04 -0.15 -0.04 0.89 0.74 2jvmA5 SER 46 H 0.06 0.19 0.09 -0.55 8.46 8.25 2jvmA5 SER 46 HA 0.15 0.27 0.90 -0.75 4.49 5.06 2jvmA5 SER 46 HB2 0.11 0.00 -0.11 -0.04 3.95 3.91 2jvmA5 SER 46 HB3 0.09 -0.02 0.10 -0.04 3.93 4.06 2jvmA5 ILE 47 H 0.16 0.79 0.17 -0.55 8.25 8.81 2jvmA5 ILE 47 HA 0.07 0.00 0.31 -0.75 4.18 3.81 2jvmA5 ILE 47 HB 0.46 -0.05 0.05 -0.04 1.89 2.30 2jvmA5 ILE 47 HG12 0.10 -0.08 -0.06 -0.04 1.49 1.42 2jvmA5 ILE 47 HG13 0.10 0.19 0.04 -0.04 1.21 1.51 2jvmA5 ILE 47 HG23 0.19 0.00 -0.38 -0.04 0.93 0.70 2jvmA5 ILE 47 HD13 0.09 0.02 -0.21 -0.04 0.88 0.74 2jvmA5 PRO 48 HA -0.02 0.04 0.47 -0.51 4.44 4.42 2jvmA5 PRO 48 HB2 -0.21 -0.12 0.25 -0.04 2.28 2.15 2jvmA5 PRO 48 HB3 -0.13 0.02 0.18 -0.04 2.02 2.05 2jvmA5 PRO 48 HG2 -0.21 0.13 0.28 -0.04 2.03 2.19 2jvmA5 PRO 48 HG3 -0.08 0.07 0.20 -0.04 2.03 2.18 2jvmA5 PRO 48 HD2 -0.05 0.08 -0.08 -0.04 3.68 3.59 2jvmA5 PRO 48 HD3 -0.01 0.20 0.23 -0.04 3.65 4.03 2jvmA5 HIS 49 H -0.00 0.16 0.22 -0.55 8.41 8.25 2jvmA5 HIS 49 HA -0.85 0.15 0.18 -0.75 4.63 3.35 2jvmA5 HIS 49 HB2 -0.40 -0.03 0.07 -0.04 3.26 2.86 2jvmA5 HIS 49 HB3 -0.73 0.03 0.11 -0.04 3.20 2.56 2jvmA5 HIS 49 HD2 -0.30 -0.08 0.01 -0.04 6.97 6.57 2jvmA5 HIS 49 HE1 -0.71 -0.06 -0.02 -0.04 7.75 6.92 2jvmA5 GLU 50 H -0.07 -0.07 -0.34 -0.55 8.60 7.57 2jvmA5 GLU 50 HA -0.01 0.26 0.83 -0.75 4.29 4.62 2jvmA5 GLU 50 HB2 -0.01 0.06 0.07 -0.04 2.09 2.16 2jvmA5 GLU 50 HB3 -0.05 -0.03 -0.00 -0.04 1.99 1.87 2jvmA5 GLU 50 HG2 -0.04 0.08 -0.21 -0.04 2.34 2.12 2jvmA5 GLU 50 HG3 -0.04 0.03 -0.02 -0.04 2.34 2.26 2jvmA5 THR 51 H -0.08 -0.07 -0.14 -0.55 8.28 7.45 2jvmA5 THR 51 HA 0.03 0.24 0.82 -0.75 4.39 4.73 2jvmA5 THR 51 HB -0.52 0.04 0.02 -0.04 4.32 3.82 2jvmA5 THR 51 HG23 -0.11 0.00 -0.03 -0.04 1.22 1.04 2jvmA5 GLY 52 H -0.06 0.32 0.15 -0.55 8.43 8.29 2jvmA5 GLY 52 HA2 0.25 0.02 0.23 -0.51 4.01 4.01 2jvmA5 GLY 52 HA3 0.16 0.23 0.85 -0.51 4.01 4.73 2jvmA5 PHE 53 H -0.33 0.10 0.10 -0.55 8.34 7.66 2jvmA5 PHE 53 HA 0.01 0.25 0.79 -0.75 4.62 4.90 2jvmA5 PHE 53 HB2 -0.06 0.05 -0.02 -0.04 3.15 3.08 2jvmA5 PHE 53 HB3 -0.31 0.08 -0.15 -0.04 3.06 2.63 2jvmA5 PHE 53 HD2 -0.56 0.04 -0.35 -0.04 7.28 6.37 2jvmA5 PHE 53 HE2 -0.14 0.02 -0.08 -0.04 7.38 7.14 2jvmA5 PHE 53 HZ -0.04 0.00 -0.04 -0.04 7.32 7.20 2jvmA5 VAL 54 H 0.20 0.67 0.32 -0.55 8.24 8.87 2jvmA5 VAL 54 HA -0.07 0.15 1.08 -0.75 4.13 4.55 2jvmA5 VAL 54 HB 0.05 -0.05 0.02 -0.04 2.12 2.10 2jvmA5 VAL 54 HG13 0.18 0.03 0.09 -0.04 0.97 1.24 2jvmA5 VAL 54 HG23 0.04 -0.01 -0.20 -0.04 0.95 0.74 2jvmA5 GLU 55 H 0.00 0.20 0.15 -0.55 8.60 8.40 2jvmA5 GLU 55 HA 0.14 0.18 0.95 -0.75 4.29 4.80 2jvmA5 GLU 55 HB2 0.05 -0.02 0.16 -0.04 2.09 2.24 2jvmA5 GLU 55 HB3 0.09 0.07 0.03 -0.04 1.99 2.14 2jvmA5 GLU 55 HG2 0.22 0.03 -0.09 -0.04 2.34 2.46 2jvmA5 GLU 55 HG3 0.19 -0.06 -0.20 -0.04 2.34 2.23 2jvmA5 CYS 56 H 0.14 0.30 0.12 -0.55 8.50 8.52 2jvmA5 CYS 56 HA 0.08 -0.00 0.38 -0.75 4.58 4.28 2jvmA5 CYS 56 HB2 0.19 0.08 0.12 -0.04 2.97 3.31 2jvmA5 CYS 56 HB3 0.15 0.17 0.15 -0.04 2.97 3.39 2jvmA5 GLY 57 H 0.05 0.11 0.15 -0.55 8.43 8.20 2jvmA5 GLY 57 HA2 0.04 0.21 0.63 -0.51 4.01 4.37 2jvmA5 GLY 57 HA3 0.04 0.01 0.41 -0.51 4.01 3.96 2jvmA5 TYR 58 H 0.11 0.16 -0.80 -0.55 8.29 7.21 2jvmA5 TYR 58 HA -0.03 0.16 0.57 -0.75 4.56 4.50 2jvmA5 TYR 58 HB2 -0.13 0.05 -0.21 -0.04 3.06 2.73 2jvmA5 TYR 58 HB3 -0.22 -0.14 -0.00 -0.04 2.98 2.58 2jvmA5 TYR 58 HD2 -0.04 0.01 -0.24 -0.04 7.15 6.84 2jvmA5 TYR 58 HE2 0.04 0.03 -0.10 -0.04 6.85 6.77 2jvmA5 CYS 59 H 0.21 -0.01 0.03 -0.55 8.50 8.18 2jvmA5 CYS 59 HA 0.17 0.26 0.79 -0.75 4.58 5.04 2jvmA5 CYS 59 HB2 0.48 0.05 -0.10 -0.04 2.97 3.37 2jvmA5 CYS 59 HB3 0.29 -0.05 0.00 -0.04 2.97 3.18 2jvmA5 ASP 60 H 0.10 0.16 0.06 -0.55 8.40 8.17 2jvmA5 ASP 60 HA 0.07 0.29 0.90 -0.75 4.63 5.14 2jvmA5 ASP 60 HB2 0.04 0.05 0.00 -0.04 2.71 2.75 2jvmA5 ASP 60 HB3 0.03 -0.05 0.22 -0.04 2.70 2.86 2jvmA5 ARG 61 H 0.12 0.22 -0.28 -0.55 8.46 7.96 2jvmA5 ARG 61 HA -0.05 0.17 1.00 -0.75 4.34 4.70 2jvmA5 ARG 61 HB2 0.21 -0.04 0.11 -0.04 1.90 2.14 2jvmA5 ARG 61 HB3 -0.28 0.04 -0.02 -0.04 1.80 1.50 2jvmA5 ARG 61 HG2 0.04 -0.17 -0.14 -0.04 1.67 1.36 2jvmA5 ARG 61 HG3 0.09 0.29 0.14 -0.04 1.67 2.15 2jvmA5 ARG 61 HD2 -0.03 -0.03 -0.02 -0.04 3.22 3.09 2jvmA5 ARG 61 HD3 -0.14 0.02 -0.01 -0.04 3.22 3.04 2jvmA5 ARG 62 H -0.10 0.18 0.12 -0.55 8.46 8.11 2jvmA5 ARG 62 HA 0.12 0.37 1.09 -0.75 4.34 5.17 2jvmA5 ARG 62 HB2 -0.01 -0.03 0.12 -0.04 1.90 1.94 2jvmA5 ARG 62 HB3 0.04 0.04 -0.07 -0.04 1.80 1.78 2jvmA5 ARG 62 HG2 0.17 0.08 -0.06 -0.04 1.67 1.81 2jvmA5 ARG 62 HG3 0.07 -0.07 -0.14 -0.04 1.67 1.50 2jvmA5 ARG 62 HD2 0.02 -0.01 -0.05 -0.04 3.22 3.13 2jvmA5 ARG 62 HD3 -0.00 0.03 -0.07 -0.04 3.22 3.13 2jvmA5 TYR 63 H 0.32 0.37 0.27 -0.55 8.29 8.70 2jvmA5 TYR 63 HA 0.04 0.24 1.02 -0.75 4.56 5.11 2jvmA5 TYR 63 HB2 0.07 -0.10 0.13 -0.04 3.06 3.11 2jvmA5 TYR 63 HB3 0.04 0.13 0.04 -0.04 2.98 3.15 2jvmA5 TYR 63 HD2 0.04 0.09 -0.03 -0.04 7.15 7.21 2jvmA5 TYR 63 HE2 0.03 0.01 -0.08 -0.04 6.85 6.77 2jvmA5 ILE 64 H 0.11 0.53 0.30 -0.55 8.25 8.64 2jvmA5 ILE 64 HA 0.19 0.13 1.06 -0.75 4.18 4.81 2jvmA5 ILE 64 HB 0.08 0.02 0.05 -0.04 1.89 2.00 2jvmA5 ILE 64 HG12 0.12 -0.02 -0.20 -0.04 1.49 1.34 2jvmA5 ILE 64 HG13 0.07 -0.05 -0.31 -0.04 1.21 0.88 2jvmA5 ILE 64 HG23 0.25 0.06 -0.09 -0.04 0.93 1.11 2jvmA5 ILE 64 HD13 0.06 0.01 -0.10 -0.04 0.88 0.81 2jvmA5 HIS 65 H 0.21 0.73 0.38 -0.55 8.41 9.19 2jvmA5 HIS 65 HA -0.14 0.35 0.91 -0.75 4.63 4.99 2jvmA5 HIS 65 HB2 -0.23 0.01 0.01 -0.04 3.26 3.01 2jvmA5 HIS 65 HB3 -0.04 -0.05 0.16 -0.04 3.20 3.22 2jvmA5 HIS 65 HD2 -1.17 0.04 -0.40 -0.04 6.97 5.40 2jvmA5 HIS 65 HE1 -0.21 0.03 0.01 -0.04 7.75 7.53 2jvmA5 GLU 66 H -0.75 0.56 0.22 -0.55 8.60 8.08 2jvmA5 GLU 66 HA -0.09 0.18 -0.01 -0.75 4.29 3.62 2jvmA5 GLU 66 HB2 -0.12 0.01 -0.03 -0.04 2.09 1.91 2jvmA5 GLU 66 HB3 -0.22 0.02 -0.12 -0.04 1.99 1.63 2jvmA5 GLU 66 HG2 -0.31 -0.04 -0.01 -0.04 2.34 1.94 2jvmA5 GLU 66 HG3 -0.90 -0.05 0.13 -0.04 2.34 1.47 2jvmA5 SER 67 H 0.20 0.05 -0.41 -0.55 8.46 7.76 2jvmA5 SER 67 HA 0.10 0.10 0.37 -0.75 4.49 4.31 2jvmA5 SER 67 HB2 0.26 -0.04 0.03 -0.04 3.95 4.17 2jvmA5 SER 67 HB3 0.35 0.01 -0.02 -0.04 3.93 4.23 2jvmA5 PHE 68 H 0.32 0.26 -0.25 -0.55 8.34 8.11 2jvmA5 PHE 68 HA 0.09 0.09 0.50 -0.75 4.62 4.55 2jvmA5 PHE 68 HB2 0.19 -0.08 0.16 -0.04 3.15 3.38 2jvmA5 PHE 68 HB3 0.13 0.11 0.09 -0.04 3.06 3.34 2jvmA5 PHE 68 HD2 0.09 0.04 -0.04 -0.04 7.28 7.33 2jvmA5 PHE 68 HE2 -0.04 -0.03 -0.03 -0.04 7.38 7.24 2jvmA5 PHE 68 HZ -0.08 -0.05 -0.03 -0.04 7.32 7.11 2jvmA5 ALA 69 H 0.11 0.18 -0.54 -0.55 8.40 7.61 2jvmA5 ALA 69 HA -0.05 -0.00 0.35 -0.75 4.34 3.88 2jvmA5 ALA 69 HB3 -0.03 0.05 -0.09 -0.04 1.41 1.29 2jvmA5 ALA 70 H -0.03 0.16 0.08 -0.55 8.40 8.06 2jvmA5 ALA 70 HA -0.05 0.07 0.70 -0.75 4.34 4.30 2jvmA5 ALA 70 HB3 -0.04 0.01 0.11 -0.04 1.41 1.45 2jvmA5 ALA 71 H -0.05 0.23 0.14 -0.55 8.40 8.18 2jvmA5 ALA 71 HA -0.11 0.11 0.43 -0.75 4.34 4.02 2jvmA5 ALA 71 HB3 -0.12 0.04 -0.12 -0.04 1.41 1.17 2jvmA5 LYS 72 H -0.04 0.02 0.11 -0.55 8.42 7.95 2jvmA5 LYS 72 HA -0.03 0.22 0.82 -0.75 4.32 4.59 2jvmA5 LYS 72 HB2 -0.02 0.02 -0.07 -0.04 1.87 1.76 2jvmA5 LYS 72 HB3 0.00 -0.11 0.07 -0.04 1.79 1.70 2jvmA5 LYS 72 HG2 -0.01 -0.05 -0.10 -0.04 1.46 1.26 2jvmA5 LYS 72 HG3 -0.02 0.07 0.06 -0.04 1.46 1.53 2jvmA5 LYS 72 HD2 -0.01 0.24 0.02 -0.04 1.69 1.90 2jvmA5 LYS 72 HD3 -0.00 -0.14 0.00 -0.04 1.68 1.50 2jvmA5 LYS 72 HE2 -0.01 -0.05 0.04 -0.04 2.99 2.93 2jvmA5 LYS 72 HE3 -0.01 -0.11 0.02 -0.04 2.99 2.85 2jvmA5 LEU 73 H 0.02 -0.08 0.05 -0.55 8.37 7.82 2jvmA5 LEU 73 HA -0.02 0.29 0.82 -0.75 4.35 4.69 2jvmA5 LEU 73 HB2 0.04 -0.03 0.09 -0.04 1.64 1.71 2jvmA5 LEU 73 HB3 -0.02 -0.17 0.23 -0.04 1.64 1.63 2jvmA5 LEU 73 HG 0.02 -0.03 -0.10 -0.04 1.64 1.49 2jvmA5 LEU 73 HD13 0.00 0.01 0.03 -0.04 0.93 0.93 2jvmA5 LEU 73 HD23 -0.01 0.06 -0.02 -0.04 0.89 0.89 2jvmA5 GLU 74 H -0.08 0.12 0.13 -0.55 8.60 8.23 2jvmA5 GLU 74 HA -0.17 0.19 0.55 -0.75 4.29 4.10 2jvmA5 GLU 74 HB2 -0.93 0.04 0.04 -0.04 2.09 1.19 2jvmA5 GLU 74 HB3 -0.19 0.06 0.10 -0.04 1.99 1.92 2jvmA5 GLU 74 HG2 -0.13 -0.06 0.17 -0.04 2.34 2.27 2jvmA5 GLU 74 HG3 -0.31 -0.07 0.01 -0.04 2.34 1.94 2jvmA5 HIS 75 H -0.09 0.02 -0.03 -0.55 8.41 7.77 2jvmA5 HIS 75 HA -0.03 0.01 0.22 -0.75 4.63 4.08 2jvmA5 HIS 75 HB2 -0.05 -0.16 -0.30 -0.04 3.26 2.71 2jvmA5 HIS 75 HB3 -0.04 0.18 -0.15 -0.04 3.20 3.15 2jvmA5 HIS 75 HD2 0.02 0.01 0.10 -0.04 6.97 7.05 2jvmA5 HIS 75 HE1 -0.00 0.03 -0.02 -0.04 7.75 7.72 2jvmA5 HIS 76 H -0.18 0.01 -0.37 -0.55 8.41 7.33 2jvmA5 HIS 76 HA 0.10 0.21 0.98 -0.75 4.63 5.17 2jvmA5 HIS 76 HB2 0.07 0.01 -0.05 -0.04 3.26 3.25 2jvmA5 HIS 76 HB3 0.06 0.11 -0.04 -0.04 3.20 3.29 2jvmA5 HIS 76 HD2 0.03 -0.06 -0.01 -0.04 6.97 6.88 2jvmA5 HIS 76 HE1 0.01 0.01 -0.02 -0.04 7.75 7.70 2jvmA5 HIS 77 H 0.26 0.18 0.08 -0.55 8.41 8.38 2jvmA5 HIS 77 HA 0.09 0.06 0.50 -0.75 4.63 4.52 2jvmA5 HIS 77 HB2 0.06 0.03 0.06 -0.04 3.26 3.37 2jvmA5 HIS 77 HB3 0.10 -0.01 0.13 -0.04 3.20 3.37 2jvmA5 HIS 77 HD2 0.03 -0.00 -0.03 -0.04 6.97 6.93 2jvmA5 HIS 77 HE1 0.05 -0.04 -0.08 -0.04 7.75 7.64 2jvmA5 HIS 78 H -0.05 0.16 0.18 -0.55 8.41 8.16 2jvmA5 HIS 78 HA -0.21 0.07 0.56 -0.75 4.63 4.29 2jvmA5 HIS 78 HB2 -0.08 0.01 0.11 -0.04 3.26 3.26 2jvmA5 HIS 78 HB3 -0.13 -0.04 0.22 -0.04 3.20 3.20 2jvmA5 HIS 78 HD2 -0.18 -0.03 0.01 -0.04 6.97 6.73 2jvmA5 HIS 78 HE1 -0.05 -0.05 -0.05 -0.04 7.75 7.55 2jvmA5 HIS 79 H -0.46 0.21 0.21 -0.55 8.41 7.83 2jvmA5 HIS 79 HA -0.21 0.17 0.80 -0.75 4.63 4.64 2jvmA5 HIS 79 HB2 -0.01 -0.17 0.15 -0.04 3.26 3.19 2jvmA5 HIS 79 HB3 0.04 0.03 -0.00 -0.04 3.20 3.23 2jvmA5 HIS 79 HD2 0.01 0.12 0.07 -0.04 6.97 7.12 2jvmA5 HIS 79 HE1 -0.04 0.01 -0.04 -0.04 7.75 7.62 2jvmA5 HIS 80 H 0.19 0.08 0.04 -0.55 8.41 8.19 2jvmA5 HIS 80 HA -0.17 0.27 0.68 -0.75 4.63 4.66 2jvmA5 HIS 80 HB2 -0.04 0.02 -0.01 -0.04 3.26 3.19 2jvmA5 HIS 80 HB3 0.01 0.00 0.08 -0.04 3.20 3.25 2jvmA5 HIS 80 HD2 -0.02 0.02 -0.02 -0.04 6.97 6.91 2jvmA5 HIS 80 HE1 -0.00 -0.00 0.01 -0.04 7.75 7.71