============================================================================= 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 -0.504 12.353 1.059 -99.200 -91.000 TRP6 27 1.020 -0.771 12.974 -1.201 -99.200 -91.000 HIS 40 0.900 2.835 -7.354 -3.443 -99.200 -91.000 TRP 44 1.040 6.285 -0.981 4.542 -99.200 -91.000 TRP6 44 1.020 4.470 -0.301 5.884 -99.200 -91.000 HIS 49 0.900 2.842 14.553 -1.013 -99.200 -91.000 PHE 53 1.000 -1.731 9.072 -11.295 -99.200 -91.000 TYR 58 0.840 7.096 -5.939 -4.999 -99.200 -91.000 TYR 63 0.840 -2.566 0.898 -3.311 -99.200 -91.000 HIS 65 0.900 -4.543 11.918 -0.738 -99.200 -91.000 PHE 68 1.000 -5.543 13.106 -10.022 -99.200 -91.000 HIS 75 0.900 -14.823 23.890 -17.606 -99.200 -91.000 HIS 76 0.900 -7.098 28.276 -12.344 -99.200 -91.000 HIS 77 0.900 -4.878 26.216 -20.390 -99.200 -91.000 HIS 78 0.900 -10.824 28.011 -20.719 -99.200 -91.000 HIS 79 0.900 -10.113 36.486 -16.209 -99.200 -91.000 HIS 80 0.900 -14.604 30.056 -13.796 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jvmA9 MET 1 HA 0.01 -0.09 0.20 -0.75 4.52 3.88 2jvmA9 MET 1 HB2 0.01 -0.02 0.03 -0.04 2.15 2.13 2jvmA9 MET 1 HB3 0.01 -0.02 0.05 -0.04 2.03 2.03 2jvmA9 MET 1 HG2 0.02 0.02 -0.44 -0.04 2.63 2.19 2jvmA9 MET 1 HG3 0.02 0.00 -0.08 -0.04 2.56 2.46 2jvmA9 MET 1 HE3 0.03 -0.00 -0.07 -0.04 2.10 2.02 2jvmA9 ARG 2 H 0.01 0.09 0.06 -0.55 8.46 8.07 2jvmA9 ARG 2 HA 0.01 0.04 0.57 -0.75 4.34 4.21 2jvmA9 ARG 2 HB2 0.01 0.01 0.12 -0.04 1.90 2.00 2jvmA9 ARG 2 HB3 0.02 0.01 0.18 -0.04 1.80 1.96 2jvmA9 ARG 2 HG2 0.02 -0.01 -0.26 -0.04 1.67 1.37 2jvmA9 ARG 2 HG3 0.01 -0.01 -0.01 -0.04 1.67 1.62 2jvmA9 ARG 2 HD2 0.02 0.04 0.03 -0.04 3.22 3.26 2jvmA9 ARG 2 HD3 0.01 -0.01 -0.02 -0.04 3.22 3.17 2jvmA9 ARG 3 H 0.01 0.16 0.15 -0.55 8.46 8.23 2jvmA9 ARG 3 HA 0.02 0.11 0.42 -0.75 4.34 4.13 2jvmA9 ARG 3 HB2 0.01 -0.03 0.25 -0.04 1.90 2.09 2jvmA9 ARG 3 HB3 0.01 -0.02 0.11 -0.04 1.80 1.86 2jvmA9 ARG 3 HG2 0.01 0.04 -0.05 -0.04 1.67 1.63 2jvmA9 ARG 3 HG3 0.01 0.08 0.14 -0.04 1.67 1.85 2jvmA9 ARG 3 HD2 0.01 0.02 0.03 -0.04 3.22 3.24 2jvmA9 ARG 3 HD3 0.01 -0.04 0.06 -0.04 3.22 3.20 2jvmA9 GLN 4 H 0.02 0.54 0.00 -0.55 8.47 8.48 2jvmA9 GLN 4 HA 0.01 0.09 0.31 -0.75 4.36 4.02 2jvmA9 GLN 4 HB2 0.01 -0.02 0.05 -0.04 2.15 2.15 2jvmA9 GLN 4 HB3 0.01 0.21 0.07 -0.04 2.02 2.28 2jvmA9 GLN 4 HG2 0.01 -0.05 -0.24 -0.04 2.40 2.09 2jvmA9 GLN 4 HG3 0.02 -0.07 0.00 -0.04 2.39 2.29 2jvmA9 GLN 4 HE21 0.01 0.02 -0.02 -0.04 6.97 6.94 2jvmA9 GLN 4 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.62 2jvmA9 PRO 5 HA 0.02 0.15 0.46 -0.51 4.44 4.56 2jvmA9 PRO 5 HB2 0.01 0.01 0.23 -0.04 2.28 2.49 2jvmA9 PRO 5 HB3 0.02 0.04 0.12 -0.04 2.02 2.15 2jvmA9 PRO 5 HG2 0.01 0.04 0.06 -0.04 2.03 2.10 2jvmA9 PRO 5 HG3 0.02 0.04 0.03 -0.04 2.03 2.08 2jvmA9 PRO 5 HD2 0.01 0.12 0.05 -0.04 3.68 3.82 2jvmA9 PRO 5 HD3 0.01 0.13 0.10 -0.04 3.65 3.86 2jvmA9 LYS 6 H 0.02 0.44 -0.70 -0.55 8.42 7.63 2jvmA9 LYS 6 HA 0.01 0.10 0.64 -0.75 4.32 4.31 2jvmA9 LYS 6 HB2 0.01 -0.03 -0.03 -0.04 1.87 1.78 2jvmA9 LYS 6 HB3 0.01 0.04 0.13 -0.04 1.79 1.93 2jvmA9 LYS 6 HG2 0.01 -0.01 -0.20 -0.04 1.46 1.23 2jvmA9 LYS 6 HG3 0.01 0.01 -0.04 -0.04 1.46 1.39 2jvmA9 LYS 6 HD2 0.01 0.00 -0.02 -0.04 1.69 1.64 2jvmA9 LYS 6 HD3 0.01 -0.01 -0.05 -0.04 1.68 1.59 2jvmA9 LYS 6 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.92 2jvmA9 LYS 6 HE3 0.01 0.00 -0.03 -0.04 2.99 2.93 2jvmA9 THR 7 H 0.01 0.31 0.21 -0.55 8.28 8.26 2jvmA9 THR 7 HA 0.01 0.18 0.91 -0.75 4.39 4.74 2jvmA9 THR 7 HB -0.00 0.01 0.04 -0.04 4.32 4.32 2jvmA9 THR 7 HG23 -0.01 -0.01 -0.09 -0.04 1.22 1.06 2jvmA9 ARG 8 H 0.00 0.27 0.08 -0.55 8.46 8.26 2jvmA9 ARG 8 HA -0.00 0.13 0.74 -0.75 4.34 4.45 2jvmA9 ARG 8 HB2 0.00 0.10 -0.17 -0.04 1.90 1.78 2jvmA9 ARG 8 HB3 0.00 0.02 0.09 -0.04 1.80 1.87 2jvmA9 ARG 8 HG2 -0.00 -0.26 -0.17 -0.04 1.67 1.19 2jvmA9 ARG 8 HG3 -0.00 0.06 0.03 -0.04 1.67 1.72 2jvmA9 ARG 8 HD2 0.00 0.04 -0.04 -0.04 3.22 3.18 2jvmA9 ARG 8 HD3 0.00 -0.00 -0.07 -0.04 3.22 3.11 2jvmA9 GLN 9 H -0.01 0.22 0.06 -0.55 8.47 8.19 2jvmA9 GLN 9 HA -0.01 0.19 0.55 -0.75 4.36 4.34 2jvmA9 GLN 9 HB2 -0.02 0.01 0.12 -0.04 2.15 2.21 2jvmA9 GLN 9 HB3 -0.02 0.06 0.21 -0.04 2.02 2.22 2jvmA9 GLN 9 HG2 -0.04 0.07 -0.02 -0.04 2.40 2.36 2jvmA9 GLN 9 HG3 -0.03 -0.08 -0.07 -0.04 2.39 2.17 2jvmA9 GLN 9 HE21 -0.06 -0.02 -0.04 -0.04 6.97 6.82 2jvmA9 GLN 9 HE22 -0.07 0.01 -0.01 -0.04 7.69 7.58 2jvmA9 GLU 10 H -0.00 0.14 -0.67 -0.55 8.60 7.51 2jvmA9 GLU 10 HA -0.00 0.25 0.83 -0.75 4.29 4.61 2jvmA9 GLU 10 HB2 -0.00 -0.03 -0.00 -0.04 2.09 2.01 2jvmA9 GLU 10 HB3 -0.00 0.02 0.16 -0.04 1.99 2.13 2jvmA9 GLU 10 HG2 -0.01 -0.06 -0.24 -0.04 2.34 1.99 2jvmA9 GLU 10 HG3 -0.00 -0.00 -0.02 -0.04 2.34 2.27 2jvmA9 SER 11 H -0.00 0.17 -0.18 -0.55 8.46 7.91 2jvmA9 SER 11 HA 0.00 0.12 0.74 -0.75 4.49 4.60 2jvmA9 SER 11 HB2 0.01 0.04 0.19 -0.04 3.95 4.14 2jvmA9 SER 11 HB3 0.01 -0.01 0.03 -0.04 3.93 3.91 2jvmA9 ALA 12 H 0.00 0.24 0.06 -0.55 8.40 8.16 2jvmA9 ALA 12 HA 0.00 0.17 0.88 -0.75 4.34 4.64 2jvmA9 ALA 12 HB3 0.00 0.01 -0.00 -0.04 1.41 1.38 2jvmA9 ARG 13 H 0.01 0.24 0.09 -0.55 8.46 8.24 2jvmA9 ARG 13 HA 0.00 0.19 0.84 -0.75 4.34 4.62 2jvmA9 ARG 13 HB2 0.00 -0.00 -0.17 -0.04 1.90 1.69 2jvmA9 ARG 13 HB3 0.00 -0.00 -0.05 -0.04 1.80 1.71 2jvmA9 ARG 13 HG2 0.00 -0.21 0.15 -0.04 1.67 1.57 2jvmA9 ARG 13 HG3 0.00 0.06 0.08 -0.04 1.67 1.77 2jvmA9 ARG 13 HD2 0.00 -0.00 -0.04 -0.04 3.22 3.14 2jvmA9 ARG 13 HD3 0.00 0.00 0.01 -0.04 3.22 3.19 2jvmA9 MET 14 H 0.00 0.09 0.11 -0.55 8.47 8.13 2jvmA9 MET 14 HA 0.00 0.02 0.34 -0.75 4.52 4.13 2jvmA9 MET 14 HB2 0.00 0.29 0.10 -0.04 2.15 2.50 2jvmA9 MET 14 HB3 0.00 -0.07 0.06 -0.04 2.03 1.98 2jvmA9 MET 14 HG2 0.00 0.02 -0.02 -0.04 2.63 2.59 2jvmA9 MET 14 HG3 0.00 -0.06 -0.28 -0.04 2.56 2.18 2jvmA9 MET 14 HE3 0.00 0.02 -0.08 -0.04 2.10 2.00 2jvmA9 SER 15 H 0.00 0.18 0.07 -0.55 8.46 8.16 2jvmA9 SER 15 HA 0.00 0.12 0.52 -0.75 4.49 4.38 2jvmA9 SER 15 HB2 -0.00 -0.04 0.08 -0.04 3.95 3.95 2jvmA9 SER 15 HB3 -0.00 0.04 0.01 -0.04 3.93 3.94 2jvmA9 ILE 16 H -0.00 0.22 0.11 -0.55 8.25 8.03 2jvmA9 ILE 16 HA -0.00 0.21 0.94 -0.75 4.18 4.58 2jvmA9 ILE 16 HB -0.00 0.02 -0.08 -0.04 1.89 1.79 2jvmA9 ILE 16 HG12 0.00 -0.03 -0.07 -0.04 1.49 1.34 2jvmA9 ILE 16 HG13 0.00 -0.05 -0.01 -0.04 1.21 1.12 2jvmA9 ILE 16 HG23 -0.00 -0.01 -0.05 -0.04 0.93 0.82 2jvmA9 ILE 16 HD13 -0.00 0.03 -0.03 -0.04 0.88 0.83 2jvmA9 GLU 17 H -0.01 0.20 0.05 -0.55 8.60 8.30 2jvmA9 GLU 17 HA -0.01 0.20 0.93 -0.75 4.29 4.67 2jvmA9 GLU 17 HB2 -0.01 0.02 0.01 -0.04 2.09 2.07 2jvmA9 GLU 17 HB3 -0.01 0.00 0.22 -0.04 1.99 2.16 2jvmA9 GLU 17 HG2 -0.01 0.01 0.01 -0.04 2.34 2.31 2jvmA9 GLU 17 HG3 -0.01 0.02 0.03 -0.04 2.34 2.34 2jvmA9 ALA 18 H -0.01 0.20 -0.35 -0.55 8.40 7.70 2jvmA9 ALA 18 HA -0.02 0.18 0.45 -0.75 4.34 4.19 2jvmA9 ALA 18 HB3 -0.02 0.02 -0.02 -0.04 1.41 1.35 2jvmA9 PRO 19 HA -0.02 0.05 0.61 -0.51 4.44 4.57 2jvmA9 PRO 19 HB2 -0.03 0.06 0.02 -0.04 2.28 2.29 2jvmA9 PRO 19 HB3 -0.02 0.03 0.09 -0.04 2.02 2.09 2jvmA9 PRO 19 HG2 -0.03 0.04 0.14 -0.04 2.03 2.15 2jvmA9 PRO 19 HG3 -0.02 0.06 0.06 -0.04 2.03 2.09 2jvmA9 PRO 19 HD2 -0.02 0.15 0.08 -0.04 3.68 3.85 2jvmA9 PRO 19 HD3 -0.02 0.08 0.01 -0.04 3.65 3.68 2jvmA9 GLU 20 H -0.03 0.17 0.16 -0.55 8.60 8.35 2jvmA9 GLU 20 HA -0.07 0.10 0.38 -0.75 4.29 3.95 2jvmA9 GLU 20 HB2 -0.04 -0.04 0.14 -0.04 2.09 2.11 2jvmA9 GLU 20 HB3 -0.10 -0.03 0.07 -0.04 1.99 1.89 2jvmA9 GLU 20 HG2 -0.03 0.07 -0.02 -0.04 2.34 2.32 2jvmA9 GLU 20 HG3 -0.03 -0.07 0.02 -0.04 2.34 2.22 2jvmA9 THR 21 H -0.08 0.39 0.35 -0.55 8.28 8.39 2jvmA9 THR 21 HA -0.14 0.34 1.12 -0.75 4.39 4.96 2jvmA9 THR 21 HB -0.06 -0.01 0.14 -0.04 4.32 4.35 2jvmA9 THR 21 HG23 -0.05 -0.01 -0.09 -0.04 1.22 1.03 2jvmA9 VAL 22 H -0.23 0.72 0.35 -0.55 8.24 8.53 2jvmA9 VAL 22 HA -0.09 0.17 0.98 -0.75 4.13 4.44 2jvmA9 VAL 22 HB -0.36 -0.06 0.03 -0.04 2.12 1.68 2jvmA9 VAL 22 HG13 0.03 0.01 -0.16 -0.04 0.97 0.81 2jvmA9 VAL 22 HG23 -0.27 0.02 -0.25 -0.04 0.95 0.41 2jvmA9 VAL 23 H -0.04 0.19 0.16 -0.55 8.24 8.00 2jvmA9 VAL 23 HA -0.02 0.40 1.01 -0.75 4.13 4.77 2jvmA9 VAL 23 HB -0.05 -0.03 0.15 -0.04 2.12 2.16 2jvmA9 VAL 23 HG13 -0.07 0.00 -0.16 -0.04 0.97 0.70 2jvmA9 VAL 23 HG23 -0.03 0.01 -0.06 -0.04 0.95 0.83 2jvmA9 VAL 24 H -0.07 0.73 0.36 -0.55 8.24 8.72 2jvmA9 VAL 24 HA -0.06 0.18 0.96 -0.75 4.13 4.45 2jvmA9 VAL 24 HB -0.03 -0.17 0.06 -0.04 2.12 1.94 2jvmA9 VAL 24 HG13 0.10 0.00 -0.25 -0.04 0.97 0.78 2jvmA9 VAL 24 HG23 0.02 0.03 -0.15 -0.04 0.95 0.80 2jvmA9 SER 25 H -0.12 0.20 0.19 -0.55 8.46 8.18 2jvmA9 SER 25 HA -0.51 0.08 0.81 -0.75 4.49 4.11 2jvmA9 SER 25 HB2 -0.08 0.02 0.07 -0.04 3.95 3.92 2jvmA9 SER 25 HB3 -0.11 0.03 0.12 -0.04 3.93 3.93 2jvmA9 THR 26 H -0.10 0.01 -0.06 -0.55 8.28 7.58 2jvmA9 THR 26 HA 0.03 0.16 0.78 -0.75 4.39 4.61 2jvmA9 THR 26 HB 0.09 0.04 0.03 -0.04 4.32 4.44 2jvmA9 THR 26 HG23 0.05 0.00 -0.02 -0.04 1.22 1.21 2jvmA9 TRP 27 H 0.26 0.16 0.15 -0.55 7.97 7.99 2jvmA9 TRP 27 HA 0.03 0.12 0.50 -0.75 4.62 4.52 2jvmA9 TRP 27 HB2 -0.01 -0.01 0.11 -0.04 3.23 3.28 2jvmA9 TRP 27 HB3 -0.14 0.06 0.05 -0.04 3.23 3.17 2jvmA9 TRP 27 HD1 0.03 -0.01 0.07 -0.04 7.22 7.27 2jvmA9 TRP 27 HE1 -0.07 0.02 0.01 -0.04 10.20 10.12 2jvmA9 TRP 27 HE3 -0.40 0.05 -0.10 -0.04 7.59 7.11 2jvmA9 TRP 27 HZ2 -0.32 0.02 -0.01 -0.04 7.44 7.08 2jvmA9 TRP 27 HZ3 -0.34 0.02 -0.25 -0.04 7.13 6.52 2jvmA9 TRP 27 HH2 -0.27 0.07 -0.00 -0.04 7.19 6.95 2jvmA9 LYS 28 H 0.21 0.02 -0.03 -0.55 8.42 8.07 2jvmA9 LYS 28 HA 0.13 0.32 1.09 -0.75 4.32 5.10 2jvmA9 LYS 28 HB2 0.16 -0.07 0.12 -0.04 1.87 2.03 2jvmA9 LYS 28 HB3 0.21 0.08 -0.01 -0.04 1.79 2.02 2jvmA9 LYS 28 HG2 0.13 0.04 -0.03 -0.04 1.46 1.56 2jvmA9 LYS 28 HG3 0.14 -0.08 -0.02 -0.04 1.46 1.46 2jvmA9 LYS 28 HD2 0.04 -0.01 -0.05 -0.04 1.69 1.62 2jvmA9 LYS 28 HD3 0.03 -0.02 -0.03 -0.04 1.68 1.62 2jvmA9 LYS 28 HE2 0.20 0.05 -0.09 -0.04 2.99 3.10 2jvmA9 LYS 28 HE3 0.10 0.01 -0.20 -0.04 2.99 2.86 2jvmA9 VAL 29 H 0.02 0.45 0.17 -0.55 8.24 8.33 2jvmA9 VAL 29 HA -0.03 0.17 0.89 -0.75 4.13 4.41 2jvmA9 VAL 29 HB -0.45 0.03 -0.12 -0.04 2.12 1.54 2jvmA9 VAL 29 HG13 -0.07 0.01 -0.32 -0.04 0.97 0.54 2jvmA9 VAL 29 HG23 -0.65 -0.01 -0.14 -0.04 0.95 0.11 2jvmA9 ALA 30 H -0.15 0.18 0.10 -0.55 8.40 7.98 2jvmA9 ALA 30 HA -0.50 0.39 1.16 -0.75 4.34 4.65 2jvmA9 ALA 30 HB3 -0.80 -0.00 0.05 -0.04 1.41 0.61 2jvmA9 CYS 31 H -0.25 0.47 0.23 -0.55 8.50 8.40 2jvmA9 CYS 31 HA -0.02 0.16 0.69 -0.75 4.58 4.66 2jvmA9 CYS 31 HB2 0.03 -0.01 -0.06 -0.04 2.97 2.89 2jvmA9 CYS 31 HB3 0.08 -0.02 0.01 -0.04 2.97 3.00 2jvmA9 ASP 32 H -0.12 0.20 -0.07 -0.55 8.40 7.86 2jvmA9 ASP 32 HA -0.50 0.23 0.46 -0.75 4.63 4.07 2jvmA9 ASP 32 HB2 -0.22 0.01 -0.30 -0.04 2.71 2.16 2jvmA9 ASP 32 HB3 -0.17 -0.00 0.07 -0.04 2.70 2.56 2jvmA9 GLY 33 H -1.40 0.06 -0.02 -0.55 8.43 6.53 2jvmA9 GLY 33 HA2 -0.27 -0.15 0.57 -0.51 4.01 3.65 2jvmA9 GLY 33 HA3 -0.19 0.21 0.65 -0.51 4.01 4.18 2jvmA9 GLY 34 H 0.04 0.73 0.32 -0.55 8.43 8.98 2jvmA9 GLY 34 HA2 0.02 0.17 0.87 -0.51 4.01 4.56 2jvmA9 GLY 34 HA3 0.08 -0.07 0.36 -0.51 4.01 3.87 2jvmA9 GLU 35 H 0.02 0.04 0.11 -0.55 8.60 8.22 2jvmA9 GLU 35 HA -0.00 0.19 0.38 -0.75 4.29 4.10 2jvmA9 GLU 35 HB2 0.00 -0.00 0.08 -0.04 2.09 2.13 2jvmA9 GLU 35 HB3 -0.00 -0.08 0.12 -0.04 1.99 1.99 2jvmA9 GLU 35 HG2 -0.01 -0.06 0.04 -0.04 2.34 2.27 2jvmA9 GLU 35 HG3 -0.01 0.10 0.03 -0.04 2.34 2.42 2jvmA9 GLY 36 H 0.00 0.14 0.11 -0.55 8.43 8.13 2jvmA9 GLY 36 HA2 0.00 0.02 0.33 -0.51 4.01 3.86 2jvmA9 GLY 36 HA3 0.01 0.06 0.61 -0.51 4.01 4.18 2jvmA9 ALA 37 H 0.02 0.19 0.20 -0.55 8.40 8.26 2jvmA9 ALA 37 HA 0.01 0.22 0.76 -0.75 4.34 4.58 2jvmA9 ALA 37 HB3 0.01 0.01 0.05 -0.04 1.41 1.44 2jvmA9 LEU 38 H 0.03 0.33 -0.16 -0.55 8.37 8.03 2jvmA9 LEU 38 HA 0.07 0.20 0.58 -0.75 4.35 4.44 2jvmA9 LEU 38 HB2 0.07 0.01 0.17 -0.04 1.64 1.86 2jvmA9 LEU 38 HB3 0.12 0.09 0.16 -0.04 1.64 1.96 2jvmA9 LEU 38 HG 0.04 -0.12 0.07 -0.04 1.64 1.59 2jvmA9 LEU 38 HD13 0.04 0.02 0.11 -0.04 0.93 1.05 2jvmA9 LEU 38 HD23 0.04 0.06 0.00 -0.04 0.89 0.95 2jvmA9 GLY 39 H 0.05 0.45 -0.04 -0.55 8.43 8.35 2jvmA9 GLY 39 HA2 -0.02 -0.04 0.91 -0.51 4.01 4.35 2jvmA9 GLY 39 HA3 0.00 0.06 0.26 -0.51 4.01 3.83 2jvmA9 HIS 40 H -0.22 0.17 0.17 -0.55 8.41 7.98 2jvmA9 HIS 40 HA 0.02 0.19 0.73 -0.75 4.63 4.82 2jvmA9 HIS 40 HB2 0.00 0.07 0.05 -0.04 3.26 3.34 2jvmA9 HIS 40 HB3 0.13 0.07 -0.32 -0.04 3.20 3.03 2jvmA9 HIS 40 HD2 0.06 0.15 -0.20 -0.04 6.97 6.94 2jvmA9 HIS 40 HE1 -0.22 0.00 -0.36 -0.04 7.75 7.12 2jvmA9 PRO 41 HA -0.08 0.07 0.46 -0.51 4.44 4.38 2jvmA9 PRO 41 HB2 -0.02 0.11 -0.05 -0.04 2.28 2.27 2jvmA9 PRO 41 HB3 -0.02 0.02 0.13 -0.04 2.02 2.11 2jvmA9 PRO 41 HG2 0.04 0.06 0.06 -0.04 2.03 2.15 2jvmA9 PRO 41 HG3 0.02 0.03 0.07 -0.04 2.03 2.11 2jvmA9 PRO 41 HD2 0.08 0.10 0.14 -0.04 3.68 3.97 2jvmA9 PRO 41 HD3 0.10 0.16 0.22 -0.04 3.65 4.08 2jvmA9 ARG 42 H -0.11 0.07 0.16 -0.55 8.46 8.02 2jvmA9 ARG 42 HA -0.26 0.28 0.47 -0.75 4.34 4.08 2jvmA9 ARG 42 HB2 -0.20 -0.01 0.12 -0.04 1.90 1.78 2jvmA9 ARG 42 HB3 -0.15 -0.04 0.15 -0.04 1.80 1.72 2jvmA9 ARG 42 HG2 -0.87 0.00 -0.36 -0.04 1.67 0.41 2jvmA9 ARG 42 HG3 -0.57 0.02 -0.08 -0.04 1.67 0.99 2jvmA9 ARG 42 HD2 -0.03 -0.02 -0.06 -0.04 3.22 3.07 2jvmA9 ARG 42 HD3 -0.59 -0.02 -0.08 -0.04 3.22 2.48 2jvmA9 VAL 43 H -0.27 0.75 0.43 -0.55 8.24 8.59 2jvmA9 VAL 43 HA -0.18 0.19 0.93 -0.75 4.13 4.31 2jvmA9 VAL 43 HB -0.48 0.11 -0.03 -0.04 2.12 1.68 2jvmA9 VAL 43 HG13 -0.16 -0.01 -0.05 -0.04 0.97 0.71 2jvmA9 VAL 43 HG23 -0.02 0.01 -0.02 -0.04 0.95 0.88 2jvmA9 TRP 44 H 0.12 0.20 0.15 -0.55 7.97 7.89 2jvmA9 TRP 44 HA -0.04 0.24 0.99 -0.75 4.62 5.06 2jvmA9 TRP 44 HB2 -0.01 -0.02 0.16 -0.04 3.23 3.32 2jvmA9 TRP 44 HB3 -0.01 0.04 -0.02 -0.04 3.23 3.19 2jvmA9 TRP 44 HD1 -0.01 0.02 -0.04 -0.04 7.22 7.15 2jvmA9 TRP 44 HE1 -0.01 0.02 -0.09 -0.04 10.20 10.09 2jvmA9 TRP 44 HE3 -0.02 0.04 -0.16 -0.04 7.59 7.42 2jvmA9 TRP 44 HZ2 -0.01 0.00 -0.06 -0.04 7.44 7.33 2jvmA9 TRP 44 HZ3 -0.01 -0.01 -0.12 -0.04 7.13 6.95 2jvmA9 TRP 44 HH2 -0.01 -0.00 -0.05 -0.04 7.19 7.09 2jvmA9 LEU 45 H 0.06 0.76 0.39 -0.55 8.37 9.03 2jvmA9 LEU 45 HA 0.08 0.19 0.95 -0.75 4.35 4.82 2jvmA9 LEU 45 HB2 -0.12 -0.01 0.01 -0.04 1.64 1.48 2jvmA9 LEU 45 HB3 0.00 -0.00 -0.00 -0.04 1.64 1.60 2jvmA9 LEU 45 HG -0.05 -0.02 -0.24 -0.04 1.64 1.29 2jvmA9 LEU 45 HD13 -0.03 -0.01 -0.12 -0.04 0.93 0.72 2jvmA9 LEU 45 HD23 0.07 0.04 -0.10 -0.04 0.89 0.85 2jvmA9 SER 46 H 0.06 0.21 0.10 -0.55 8.46 8.29 2jvmA9 SER 46 HA 0.11 0.22 0.88 -0.75 4.49 4.95 2jvmA9 SER 46 HB2 0.08 0.02 -0.16 -0.04 3.95 3.85 2jvmA9 SER 46 HB3 0.06 -0.02 0.06 -0.04 3.93 3.99 2jvmA9 ILE 47 H 0.17 0.85 0.21 -0.55 8.25 8.93 2jvmA9 ILE 47 HA 0.09 0.06 0.34 -0.75 4.18 3.91 2jvmA9 ILE 47 HB 0.44 -0.07 0.09 -0.04 1.89 2.31 2jvmA9 ILE 47 HG12 0.12 -0.04 -0.08 -0.04 1.49 1.44 2jvmA9 ILE 47 HG13 0.10 0.18 0.02 -0.04 1.21 1.47 2jvmA9 ILE 47 HG23 0.16 -0.00 -0.39 -0.04 0.93 0.66 2jvmA9 ILE 47 HD13 0.05 -0.00 -0.18 -0.04 0.88 0.70 2jvmA9 PRO 48 HA 0.01 0.06 0.54 -0.51 4.44 4.54 2jvmA9 PRO 48 HB2 -0.13 -0.13 0.18 -0.04 2.28 2.15 2jvmA9 PRO 48 HB3 -0.06 0.05 0.16 -0.04 2.02 2.13 2jvmA9 PRO 48 HG2 -0.14 0.08 0.21 -0.04 2.03 2.15 2jvmA9 PRO 48 HG3 -0.04 0.09 0.18 -0.04 2.03 2.22 2jvmA9 PRO 48 HD2 -0.07 0.25 0.10 -0.04 3.68 3.93 2jvmA9 PRO 48 HD3 0.01 0.22 0.31 -0.04 3.65 4.15 2jvmA9 HIS 49 H 0.06 0.20 0.22 -0.55 8.41 8.34 2jvmA9 HIS 49 HA -0.20 0.11 0.33 -0.75 4.63 4.12 2jvmA9 HIS 49 HB2 -0.28 -0.01 0.10 -0.04 3.26 3.02 2jvmA9 HIS 49 HB3 -0.37 0.05 0.06 -0.04 3.20 2.89 2jvmA9 HIS 49 HD2 -0.37 -0.02 0.11 -0.04 6.97 6.64 2jvmA9 HIS 49 HE1 -1.27 -0.02 0.01 -0.04 7.75 6.43 2jvmA9 GLU 50 H -0.02 0.00 -0.20 -0.55 8.60 7.84 2jvmA9 GLU 50 HA 0.00 0.17 0.47 -0.75 4.29 4.17 2jvmA9 GLU 50 HB2 -0.03 0.06 0.06 -0.04 2.09 2.15 2jvmA9 GLU 50 HB3 -0.03 -0.01 0.06 -0.04 1.99 1.97 2jvmA9 GLU 50 HG2 -0.08 0.01 -0.10 -0.04 2.34 2.13 2jvmA9 GLU 50 HG3 -0.05 0.05 -0.02 -0.04 2.34 2.27 2jvmA9 THR 51 H -0.11 0.04 -0.39 -0.55 8.28 7.27 2jvmA9 THR 51 HA -0.20 0.23 0.89 -0.75 4.39 4.56 2jvmA9 THR 51 HB -1.31 0.02 0.07 -0.04 4.32 3.05 2jvmA9 THR 51 HG23 -0.30 -0.02 -0.03 -0.04 1.22 0.84 2jvmA9 GLY 52 H -0.07 0.53 0.15 -0.55 8.43 8.48 2jvmA9 GLY 52 HA2 0.18 -0.02 0.32 -0.51 4.01 3.99 2jvmA9 GLY 52 HA3 -0.11 0.19 0.81 -0.51 4.01 4.39 2jvmA9 PHE 53 H -0.35 0.15 0.00 -0.55 8.34 7.58 2jvmA9 PHE 53 HA 0.03 0.18 0.82 -0.75 4.62 4.89 2jvmA9 PHE 53 HB2 0.01 0.05 -0.02 -0.04 3.15 3.16 2jvmA9 PHE 53 HB3 -0.05 0.04 -0.19 -0.04 3.06 2.81 2jvmA9 PHE 53 HD2 -0.38 0.05 -0.36 -0.04 7.28 6.54 2jvmA9 PHE 53 HE2 -0.16 0.04 -0.06 -0.04 7.38 7.16 2jvmA9 PHE 53 HZ -0.04 0.00 -0.04 -0.04 7.32 7.20 2jvmA9 VAL 54 H 0.24 0.71 0.35 -0.55 8.24 8.99 2jvmA9 VAL 54 HA -0.01 0.15 0.89 -0.75 4.13 4.40 2jvmA9 VAL 54 HB 0.05 -0.02 -0.07 -0.04 2.12 2.04 2jvmA9 VAL 54 HG13 0.14 -0.01 -0.09 -0.04 0.97 0.96 2jvmA9 VAL 54 HG23 0.05 0.02 -0.06 -0.04 0.95 0.92 2jvmA9 GLU 55 H 0.09 0.18 0.16 -0.55 8.60 8.49 2jvmA9 GLU 55 HA 0.16 0.26 1.12 -0.75 4.29 5.07 2jvmA9 GLU 55 HB2 0.10 -0.03 0.11 -0.04 2.09 2.23 2jvmA9 GLU 55 HB3 0.09 0.11 0.01 -0.04 1.99 2.16 2jvmA9 GLU 55 HG2 0.15 0.04 -0.08 -0.04 2.34 2.40 2jvmA9 GLU 55 HG3 0.27 -0.09 -0.19 -0.04 2.34 2.29 2jvmA9 CYS 56 H 0.15 0.73 0.32 -0.55 8.50 9.15 2jvmA9 CYS 56 HA 0.12 -0.01 0.45 -0.75 4.58 4.39 2jvmA9 CYS 56 HB2 0.23 0.04 0.13 -0.04 2.97 3.33 2jvmA9 CYS 56 HB3 0.14 0.23 0.23 -0.04 2.97 3.53 2jvmA9 GLY 57 H 0.10 0.08 0.22 -0.55 8.43 8.29 2jvmA9 GLY 57 HA2 0.00 0.24 0.79 -0.51 4.01 4.53 2jvmA9 GLY 57 HA3 -0.03 0.03 0.34 -0.51 4.01 3.84 2jvmA9 TYR 58 H 0.15 -0.05 0.05 -0.55 8.29 7.90 2jvmA9 TYR 58 HA -0.12 0.17 0.53 -0.75 4.56 4.39 2jvmA9 TYR 58 HB2 -0.51 -0.09 0.05 -0.04 3.06 2.48 2jvmA9 TYR 58 HB3 -0.72 0.04 -0.08 -0.04 2.98 2.18 2jvmA9 TYR 58 HD2 -0.18 -0.06 -0.00 -0.04 7.15 6.87 2jvmA9 TYR 58 HE2 -0.04 0.01 -0.02 -0.04 6.85 6.76 2jvmA9 CYS 59 H 0.09 0.08 -0.20 -0.55 8.50 7.92 2jvmA9 CYS 59 HA 0.06 0.22 0.50 -0.75 4.58 4.61 2jvmA9 CYS 59 HB2 0.18 0.20 -0.23 -0.04 2.97 3.08 2jvmA9 CYS 59 HB3 0.16 -0.08 -0.10 -0.04 2.97 2.91 2jvmA9 ASP 60 H 0.04 0.17 0.09 -0.55 8.40 8.15 2jvmA9 ASP 60 HA 0.04 0.22 0.40 -0.75 4.63 4.53 2jvmA9 ASP 60 HB2 0.02 -0.04 0.15 -0.04 2.71 2.80 2jvmA9 ASP 60 HB3 0.01 0.01 0.21 -0.04 2.70 2.89 2jvmA9 ARG 61 H 0.08 0.19 -1.07 -0.55 8.46 7.10 2jvmA9 ARG 61 HA -0.06 0.22 0.68 -0.75 4.34 4.43 2jvmA9 ARG 61 HB2 0.17 -0.07 0.06 -0.04 1.90 2.01 2jvmA9 ARG 61 HB3 0.08 0.01 -0.09 -0.04 1.80 1.76 2jvmA9 ARG 61 HG2 0.03 -0.09 -0.03 -0.04 1.67 1.53 2jvmA9 ARG 61 HG3 0.14 -0.01 -0.08 -0.04 1.67 1.68 2jvmA9 ARG 61 HD2 -0.24 -0.03 -0.11 -0.04 3.22 2.80 2jvmA9 ARG 61 HD3 -0.23 0.13 -0.03 -0.04 3.22 3.05 2jvmA9 ARG 62 H -0.14 0.86 0.43 -0.55 8.46 9.06 2jvmA9 ARG 62 HA 0.09 0.22 1.13 -0.75 4.34 5.02 2jvmA9 ARG 62 HB2 0.01 0.03 -0.05 -0.04 1.90 1.85 2jvmA9 ARG 62 HB3 -0.04 -0.02 0.17 -0.04 1.80 1.87 2jvmA9 ARG 62 HG2 0.03 -0.04 -0.30 -0.04 1.67 1.32 2jvmA9 ARG 62 HG3 0.12 0.01 -0.13 -0.04 1.67 1.64 2jvmA9 ARG 62 HD2 -0.05 -0.02 -0.08 -0.04 3.22 3.03 2jvmA9 ARG 62 HD3 -0.12 0.00 -0.12 -0.04 3.22 2.93 2jvmA9 TYR 63 H 0.27 0.73 0.32 -0.55 8.29 9.06 2jvmA9 TYR 63 HA 0.03 0.20 1.02 -0.75 4.56 5.07 2jvmA9 TYR 63 HB2 0.06 -0.02 0.14 -0.04 3.06 3.20 2jvmA9 TYR 63 HB3 0.03 0.03 -0.06 -0.04 2.98 2.95 2jvmA9 TYR 63 HD2 0.03 0.07 -0.15 -0.04 7.15 7.05 2jvmA9 TYR 63 HE2 0.01 -0.01 -0.15 -0.04 6.85 6.66 2jvmA9 ILE 64 H 0.07 0.87 0.39 -0.55 8.25 9.03 2jvmA9 ILE 64 HA 0.19 0.15 1.04 -0.75 4.18 4.81 2jvmA9 ILE 64 HB 0.04 -0.06 0.02 -0.04 1.89 1.85 2jvmA9 ILE 64 HG12 0.03 -0.00 -0.23 -0.04 1.49 1.24 2jvmA9 ILE 64 HG13 0.02 0.01 -0.13 -0.04 1.21 1.07 2jvmA9 ILE 64 HG23 0.20 0.04 -0.15 -0.04 0.93 0.98 2jvmA9 ILE 64 HD13 0.05 0.02 -0.22 -0.04 0.88 0.69 2jvmA9 HIS 65 H 0.14 0.63 0.33 -0.55 8.41 8.97 2jvmA9 HIS 65 HA -0.20 0.28 0.81 -0.75 4.63 4.77 2jvmA9 HIS 65 HB2 -0.57 0.03 0.01 -0.04 3.26 2.70 2jvmA9 HIS 65 HB3 -0.34 -0.02 0.17 -0.04 3.20 2.97 2jvmA9 HIS 65 HD2 -1.10 0.06 -0.59 -0.04 6.97 5.29 2jvmA9 HIS 65 HE1 -0.20 0.03 -0.00 -0.04 7.75 7.53 2jvmA9 GLU 66 H -0.68 0.66 0.29 -0.55 8.60 8.32 2jvmA9 GLU 66 HA -0.10 0.08 0.16 -0.75 4.29 3.67 2jvmA9 GLU 66 HB2 -0.13 0.03 -0.00 -0.04 2.09 1.95 2jvmA9 GLU 66 HB3 -0.20 0.02 -0.07 -0.04 1.99 1.70 2jvmA9 GLU 66 HG2 -0.54 0.05 0.09 -0.04 2.34 1.90 2jvmA9 GLU 66 HG3 -0.29 -0.01 -0.14 -0.04 2.34 1.85 2jvmA9 SER 67 H 0.08 0.07 -0.53 -0.55 8.46 7.53 2jvmA9 SER 67 HA 0.08 0.13 0.43 -0.75 4.49 4.38 2jvmA9 SER 67 HB2 0.21 0.04 0.03 -0.04 3.95 4.19 2jvmA9 SER 67 HB3 0.32 -0.01 0.05 -0.04 3.93 4.25 2jvmA9 PHE 68 H 0.29 0.31 -0.08 -0.55 8.34 8.30 2jvmA9 PHE 68 HA 0.08 0.11 0.52 -0.75 4.62 4.58 2jvmA9 PHE 68 HB2 0.15 -0.06 0.18 -0.04 3.15 3.38 2jvmA9 PHE 68 HB3 0.11 0.14 0.14 -0.04 3.06 3.41 2jvmA9 PHE 68 HD2 0.09 -0.04 -0.05 -0.04 7.28 7.25 2jvmA9 PHE 68 HE2 -0.01 -0.04 -0.01 -0.04 7.38 7.29 2jvmA9 PHE 68 HZ 0.07 -0.05 0.01 -0.04 7.32 7.31 2jvmA9 ALA 69 H 0.08 0.15 -0.50 -0.55 8.40 7.58 2jvmA9 ALA 69 HA -0.10 0.14 0.50 -0.75 4.34 4.13 2jvmA9 ALA 69 HB3 -0.01 -0.01 -0.04 -0.04 1.41 1.31 2jvmA9 ALA 70 H -0.03 0.17 -0.66 -0.55 8.40 7.33 2jvmA9 ALA 70 HA -0.05 0.17 0.72 -0.75 4.34 4.42 2jvmA9 ALA 70 HB3 -0.02 -0.01 0.04 -0.04 1.41 1.38 2jvmA9 ALA 71 H -0.11 0.18 -0.26 -0.55 8.40 7.67 2jvmA9 ALA 71 HA -0.02 -0.03 0.53 -0.75 4.34 4.07 2jvmA9 ALA 71 HB3 -0.11 0.03 0.13 -0.04 1.41 1.42 2jvmA9 LYS 72 H -0.01 0.12 0.31 -0.55 8.42 8.29 2jvmA9 LYS 72 HA -0.03 0.13 0.47 -0.75 4.32 4.13 2jvmA9 LYS 72 HB2 -0.01 0.09 0.11 -0.04 1.87 2.01 2jvmA9 LYS 72 HB3 0.00 -0.07 0.14 -0.04 1.79 1.82 2jvmA9 LYS 72 HG2 0.01 -0.03 -0.14 -0.04 1.46 1.25 2jvmA9 LYS 72 HG3 -0.01 0.01 0.04 -0.04 1.46 1.46 2jvmA9 LYS 72 HD2 0.00 0.02 0.02 -0.04 1.69 1.69 2jvmA9 LYS 72 HD3 0.01 -0.02 -0.00 -0.04 1.68 1.63 2jvmA9 LYS 72 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 2jvmA9 LYS 72 HE3 0.01 0.00 -0.00 -0.04 2.99 2.96 2jvmA9 LEU 73 H -0.01 -0.02 0.03 -0.55 8.37 7.83 2jvmA9 LEU 73 HA 0.02 0.05 0.45 -0.75 4.35 4.12 2jvmA9 LEU 73 HB2 -0.01 0.00 0.07 -0.04 1.64 1.66 2jvmA9 LEU 73 HB3 0.01 0.02 0.03 -0.04 1.64 1.67 2jvmA9 LEU 73 HG 0.01 -0.06 0.09 -0.04 1.64 1.64 2jvmA9 LEU 73 HD13 -0.02 0.01 0.02 -0.04 0.93 0.90 2jvmA9 LEU 73 HD23 0.04 0.01 -0.00 -0.04 0.89 0.90 2jvmA9 GLU 74 H 0.01 0.23 0.25 -0.55 8.60 8.54 2jvmA9 GLU 74 HA -0.04 0.12 0.59 -0.75 4.29 4.20 2jvmA9 GLU 74 HB2 -0.29 -0.09 0.09 -0.04 2.09 1.76 2jvmA9 GLU 74 HB3 -0.13 0.22 -0.19 -0.04 1.99 1.84 2jvmA9 GLU 74 HG2 -0.09 0.15 -0.04 -0.04 2.34 2.31 2jvmA9 GLU 74 HG3 -0.21 -0.06 -0.16 -0.04 2.34 1.88 2jvmA9 HIS 75 H -0.05 0.21 0.10 -0.55 8.41 8.12 2jvmA9 HIS 75 HA 0.01 0.03 0.29 -0.75 4.63 4.20 2jvmA9 HIS 75 HB2 -0.12 0.23 -0.14 -0.04 3.26 3.19 2jvmA9 HIS 75 HB3 -0.00 0.08 0.18 -0.04 3.20 3.42 2jvmA9 HIS 75 HD2 0.07 0.00 0.04 -0.04 6.97 7.04 2jvmA9 HIS 75 HE1 0.01 0.01 -0.02 -0.04 7.75 7.70 2jvmA9 HIS 76 H 0.13 0.00 -0.70 -0.55 8.41 7.30 2jvmA9 HIS 76 HA 0.03 0.12 0.37 -0.75 4.63 4.39 2jvmA9 HIS 76 HB2 0.04 0.01 -0.04 -0.04 3.26 3.22 2jvmA9 HIS 76 HB3 0.03 -0.02 0.08 -0.04 3.20 3.25 2jvmA9 HIS 76 HD2 0.04 -0.01 -0.06 -0.04 6.97 6.89 2jvmA9 HIS 76 HE1 0.02 -0.02 -0.03 -0.04 7.75 7.68 2jvmA9 HIS 77 H -0.15 0.29 0.32 -0.55 8.41 8.33 2jvmA9 HIS 77 HA -0.13 0.11 0.45 -0.75 4.63 4.30 2jvmA9 HIS 77 HB2 -0.12 0.04 -0.23 -0.04 3.26 2.92 2jvmA9 HIS 77 HB3 -0.44 -0.03 -0.10 -0.04 3.20 2.59 2jvmA9 HIS 77 HD2 -0.02 0.04 0.09 -0.04 6.97 7.04 2jvmA9 HIS 77 HE1 -0.01 -0.03 -0.02 -0.04 7.75 7.65 2jvmA9 HIS 78 H -0.38 0.16 0.19 -0.55 8.41 7.83 2jvmA9 HIS 78 HA -0.11 0.18 0.76 -0.75 4.63 4.71 2jvmA9 HIS 78 HB2 -0.00 -0.15 0.19 -0.04 3.26 3.25 2jvmA9 HIS 78 HB3 -0.01 -0.05 0.23 -0.04 3.20 3.32 2jvmA9 HIS 78 HD2 0.01 0.01 -0.01 -0.04 6.97 6.93 2jvmA9 HIS 78 HE1 -0.06 -0.04 0.05 -0.04 7.75 7.66 2jvmA9 HIS 79 H 0.20 0.10 0.15 -0.55 8.41 8.31 2jvmA9 HIS 79 HA -0.01 0.17 0.68 -0.75 4.63 4.71 2jvmA9 HIS 79 HB2 0.02 0.01 0.14 -0.04 3.26 3.38 2jvmA9 HIS 79 HB3 0.04 -0.06 0.05 -0.04 3.20 3.20 2jvmA9 HIS 79 HD2 0.02 -0.02 -0.10 -0.04 6.97 6.83 2jvmA9 HIS 79 HE1 0.01 0.00 0.01 -0.04 7.75 7.73 2jvmA9 HIS 80 H 0.21 -0.02 -0.09 -0.55 8.41 7.97 2jvmA9 HIS 80 HA 0.04 0.17 -0.03 -0.75 4.63 4.06 2jvmA9 HIS 80 HB2 0.02 0.21 -0.03 -0.04 3.26 3.42 2jvmA9 HIS 80 HB3 0.07 -0.04 -0.04 -0.04 3.20 3.15 2jvmA9 HIS 80 HD2 0.07 0.04 0.02 -0.04 6.97 7.06 2jvmA9 HIS 80 HE1 0.08 -0.01 0.01 -0.04 7.75 7.78