============================================================================= 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 -0.054 11.882 1.049 -99.200 -91.000 TRP6 27 1.020 -0.419 12.424 -1.218 -99.200 -91.000 HIS 40 0.900 2.822 -6.960 -3.404 -99.200 -91.000 TRP 44 1.040 6.154 -1.186 5.030 -99.200 -91.000 TRP6 44 1.020 4.532 -0.100 6.351 -99.200 -91.000 HIS 49 0.900 3.857 12.974 -0.203 -99.200 -91.000 PHE 53 1.000 -1.241 10.172 -11.272 -99.200 -91.000 TYR 58 0.840 7.966 -4.269 -7.713 -99.200 -91.000 TYR 63 0.840 -2.756 0.822 -4.605 -99.200 -91.000 HIS 65 0.900 -4.890 12.476 -0.899 -99.200 -91.000 PHE 68 1.000 -4.128 15.238 -5.872 -99.200 -91.000 HIS 75 0.900 -19.096 10.446 9.569 -99.200 -91.000 HIS 76 0.900 -19.361 15.286 14.114 -99.200 -91.000 HIS 77 0.900 -16.796 21.144 8.644 -99.200 -91.000 HIS 78 0.900 -9.634 20.828 10.059 -99.200 -91.000 HIS 79 0.900 -15.972 25.521 14.755 -99.200 -91.000 HIS 80 0.900 -11.409 25.517 17.518 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jvmA6 MET 1 HA -0.00 -0.03 0.20 -0.75 4.52 3.94 2jvmA6 MET 1 HB2 -0.00 -0.06 0.10 -0.04 2.15 2.15 2jvmA6 MET 1 HB3 -0.00 0.01 -0.04 -0.04 2.03 1.96 2jvmA6 MET 1 HG2 -0.00 -0.00 0.03 -0.04 2.63 2.62 2jvmA6 MET 1 HG3 -0.00 -0.01 0.04 -0.04 2.56 2.55 2jvmA6 MET 1 HE3 -0.00 -0.00 0.01 -0.04 2.10 2.06 2jvmA6 ARG 2 H -0.00 0.21 0.03 -0.55 8.46 8.14 2jvmA6 ARG 2 HA -0.00 0.16 0.92 -0.75 4.34 4.67 2jvmA6 ARG 2 HB2 -0.00 -0.01 -0.30 -0.04 1.90 1.55 2jvmA6 ARG 2 HB3 0.00 -0.03 0.05 -0.04 1.80 1.78 2jvmA6 ARG 2 HG2 -0.00 -0.02 -0.19 -0.04 1.67 1.42 2jvmA6 ARG 2 HG3 -0.00 0.06 -0.01 -0.04 1.67 1.68 2jvmA6 ARG 2 HD2 -0.00 -0.01 -0.06 -0.04 3.22 3.10 2jvmA6 ARG 2 HD3 -0.00 -0.03 -0.07 -0.04 3.22 3.08 2jvmA6 ARG 3 H -0.00 0.28 0.13 -0.55 8.46 8.31 2jvmA6 ARG 3 HA 0.00 0.13 0.68 -0.75 4.34 4.40 2jvmA6 ARG 3 HB2 -0.00 0.01 0.06 -0.04 1.90 1.93 2jvmA6 ARG 3 HB3 0.00 -0.01 -0.00 -0.04 1.80 1.75 2jvmA6 ARG 3 HG2 0.00 0.10 -0.05 -0.04 1.67 1.68 2jvmA6 ARG 3 HG3 -0.00 -0.01 -0.23 -0.04 1.67 1.38 2jvmA6 ARG 3 HD2 -0.00 0.00 -0.05 -0.04 3.22 3.13 2jvmA6 ARG 3 HD3 -0.00 -0.00 -0.04 -0.04 3.22 3.13 2jvmA6 GLN 4 H 0.00 0.16 0.01 -0.55 8.47 8.10 2jvmA6 GLN 4 HA 0.00 0.29 0.92 -0.75 4.36 4.82 2jvmA6 GLN 4 HB2 0.00 -0.02 0.15 -0.04 2.15 2.24 2jvmA6 GLN 4 HB3 0.00 0.01 0.02 -0.04 2.02 2.00 2jvmA6 GLN 4 HG2 0.00 -0.08 -0.33 -0.04 2.40 1.95 2jvmA6 GLN 4 HG3 0.00 -0.00 -0.07 -0.04 2.39 2.28 2jvmA6 GLN 4 HE21 -0.00 -0.03 -0.07 -0.04 6.97 6.83 2jvmA6 GLN 4 HE22 -0.00 0.02 -0.04 -0.04 7.69 7.62 2jvmA6 PRO 5 HA 0.00 0.11 0.75 -0.51 4.44 4.79 2jvmA6 PRO 5 HB2 -0.01 0.06 0.06 -0.04 2.28 2.35 2jvmA6 PRO 5 HB3 -0.00 0.00 0.03 -0.04 2.02 2.00 2jvmA6 PRO 5 HG2 -0.00 0.05 0.06 -0.04 2.03 2.10 2jvmA6 PRO 5 HG3 -0.00 0.00 -0.04 -0.04 2.03 1.95 2jvmA6 PRO 5 HD2 -0.00 0.13 0.08 -0.04 3.68 3.84 2jvmA6 PRO 5 HD3 -0.00 0.23 -0.30 -0.04 3.65 3.54 2jvmA6 LYS 6 H 0.00 0.21 -0.12 -0.55 8.42 7.96 2jvmA6 LYS 6 HA 0.00 0.11 0.43 -0.75 4.32 4.10 2jvmA6 LYS 6 HB2 0.01 -0.04 0.04 -0.04 1.87 1.83 2jvmA6 LYS 6 HB3 0.01 -0.04 0.11 -0.04 1.79 1.83 2jvmA6 LYS 6 HG2 0.01 0.18 -0.06 -0.04 1.46 1.55 2jvmA6 LYS 6 HG3 0.00 -0.05 0.04 -0.04 1.46 1.41 2jvmA6 LYS 6 HD2 0.01 -0.07 0.02 -0.04 1.69 1.60 2jvmA6 LYS 6 HD3 0.02 0.05 0.01 -0.04 1.68 1.72 2jvmA6 LYS 6 HE2 0.00 -0.07 0.02 -0.04 2.99 2.90 2jvmA6 LYS 6 HE3 0.00 -0.07 0.02 -0.04 2.99 2.91 2jvmA6 THR 7 H 0.00 0.00 0.00 -0.55 8.28 7.74 2jvmA6 THR 7 HA -0.02 0.24 0.60 -0.75 4.39 4.46 2jvmA6 THR 7 HB -0.01 -0.09 0.14 -0.04 4.32 4.32 2jvmA6 THR 7 HG23 -0.14 0.02 -0.14 -0.04 1.22 0.92 2jvmA6 ARG 8 H -0.03 0.34 0.20 -0.55 8.46 8.42 2jvmA6 ARG 8 HA -0.04 0.14 0.80 -0.75 4.34 4.49 2jvmA6 ARG 8 HB2 -0.02 0.15 0.02 -0.04 1.90 2.01 2jvmA6 ARG 8 HB3 -0.02 -0.08 -0.05 -0.04 1.80 1.60 2jvmA6 ARG 8 HG2 -0.02 -0.04 -0.07 -0.04 1.67 1.50 2jvmA6 ARG 8 HG3 -0.02 -0.00 -0.19 -0.04 1.67 1.42 2jvmA6 ARG 8 HD2 -0.01 0.17 -0.17 -0.04 3.22 3.17 2jvmA6 ARG 8 HD3 -0.01 -0.15 -0.84 -0.04 3.22 2.17 2jvmA6 GLN 9 H -0.03 0.17 0.01 -0.55 8.47 8.07 2jvmA6 GLN 9 HA -0.03 0.13 0.69 -0.75 4.36 4.39 2jvmA6 GLN 9 HB2 -0.01 -0.01 0.18 -0.04 2.15 2.27 2jvmA6 GLN 9 HB3 0.02 0.01 0.16 -0.04 2.02 2.17 2jvmA6 GLN 9 HG2 -0.07 0.02 -0.06 -0.04 2.40 2.24 2jvmA6 GLN 9 HG3 -0.05 0.01 -0.03 -0.04 2.39 2.27 2jvmA6 GLN 9 HE21 -0.03 0.02 -0.04 -0.04 6.97 6.87 2jvmA6 GLN 9 HE22 0.02 -0.01 -0.01 -0.04 7.69 7.65 2jvmA6 GLU 10 H -0.02 0.51 -0.48 -0.55 8.60 8.07 2jvmA6 GLU 10 HA 0.01 0.18 0.73 -0.75 4.29 4.46 2jvmA6 GLU 10 HB2 -0.01 0.06 -0.46 -0.04 2.09 1.64 2jvmA6 GLU 10 HB3 -0.00 -0.09 -0.01 -0.04 1.99 1.85 2jvmA6 GLU 10 HG2 -0.02 0.00 -0.15 -0.04 2.34 2.13 2jvmA6 GLU 10 HG3 -0.02 -0.12 -0.35 -0.04 2.34 1.81 2jvmA6 SER 11 H 0.01 0.26 0.05 -0.55 8.46 8.24 2jvmA6 SER 11 HA -0.00 0.18 0.89 -0.75 4.49 4.80 2jvmA6 SER 11 HB2 0.04 0.15 0.05 -0.04 3.95 4.15 2jvmA6 SER 11 HB3 0.03 -0.06 0.01 -0.04 3.93 3.87 2jvmA6 ALA 12 H -0.05 0.21 0.03 -0.55 8.40 8.04 2jvmA6 ALA 12 HA -0.03 0.10 0.61 -0.75 4.34 4.28 2jvmA6 ALA 12 HB3 -0.07 0.03 0.07 -0.04 1.41 1.41 2jvmA6 ARG 13 H -0.02 0.19 -0.23 -0.55 8.46 7.85 2jvmA6 ARG 13 HA -0.03 0.14 0.44 -0.75 4.34 4.13 2jvmA6 ARG 13 HB2 0.01 -0.06 -0.12 -0.04 1.90 1.69 2jvmA6 ARG 13 HB3 -0.10 0.05 0.07 -0.04 1.80 1.79 2jvmA6 ARG 13 HG2 0.01 -0.00 -0.04 -0.04 1.67 1.59 2jvmA6 ARG 13 HG3 0.03 0.02 -0.05 -0.04 1.67 1.63 2jvmA6 ARG 13 HD2 -0.14 -0.01 0.02 -0.04 3.22 3.06 2jvmA6 ARG 13 HD3 -0.05 0.02 -0.09 -0.04 3.22 3.06 2jvmA6 MET 14 H -0.05 0.57 -0.39 -0.55 8.47 8.06 2jvmA6 MET 14 HA -0.07 0.15 0.70 -0.75 4.52 4.55 2jvmA6 MET 14 HB2 -0.04 0.01 -0.11 -0.04 2.15 1.96 2jvmA6 MET 14 HB3 -0.04 -0.09 0.03 -0.04 2.03 1.89 2jvmA6 MET 14 HG2 -0.07 0.06 0.01 -0.04 2.63 2.59 2jvmA6 MET 14 HG3 -0.06 -0.07 -0.49 -0.04 2.56 1.90 2jvmA6 MET 14 HE3 -0.02 0.00 -0.03 -0.04 2.10 2.01 2jvmA6 SER 15 H -0.04 0.12 0.09 -0.55 8.46 8.09 2jvmA6 SER 15 HA -0.03 0.21 0.59 -0.75 4.49 4.51 2jvmA6 SER 15 HB2 -0.03 -0.02 0.03 -0.04 3.95 3.89 2jvmA6 SER 15 HB3 -0.03 0.00 0.20 -0.04 3.93 4.06 2jvmA6 ILE 16 H -0.03 0.07 0.06 -0.55 8.25 7.80 2jvmA6 ILE 16 HA -0.02 0.20 0.84 -0.75 4.18 4.44 2jvmA6 ILE 16 HB -0.02 0.09 -0.10 -0.04 1.89 1.82 2jvmA6 ILE 16 HG12 -0.02 0.07 0.00 -0.04 1.49 1.50 2jvmA6 ILE 16 HG13 -0.03 -0.07 -0.10 -0.04 1.21 0.97 2jvmA6 ILE 16 HG23 -0.02 -0.02 0.08 -0.04 0.93 0.94 2jvmA6 ILE 16 HD13 -0.03 0.00 0.05 -0.04 0.88 0.86 2jvmA6 GLU 17 H -0.01 0.10 0.13 -0.55 8.60 8.27 2jvmA6 GLU 17 HA -0.01 0.07 0.46 -0.75 4.29 4.05 2jvmA6 GLU 17 HB2 -0.01 0.05 -0.00 -0.04 2.09 2.08 2jvmA6 GLU 17 HB3 -0.01 0.00 0.10 -0.04 1.99 2.04 2jvmA6 GLU 17 HG2 -0.01 -0.06 0.17 -0.04 2.34 2.40 2jvmA6 GLU 17 HG3 -0.01 0.02 0.14 -0.04 2.34 2.45 2jvmA6 ALA 18 H -0.01 0.21 0.24 -0.55 8.40 8.29 2jvmA6 ALA 18 HA -0.01 0.20 0.87 -0.75 4.34 4.64 2jvmA6 ALA 18 HB3 -0.01 0.01 -0.08 -0.04 1.41 1.28 2jvmA6 PRO 19 HA -0.01 0.06 0.53 -0.51 4.44 4.50 2jvmA6 PRO 19 HB2 -0.01 0.03 0.13 -0.04 2.28 2.38 2jvmA6 PRO 19 HB3 -0.01 0.01 0.10 -0.04 2.02 2.08 2jvmA6 PRO 19 HG2 -0.01 0.04 0.16 -0.04 2.03 2.18 2jvmA6 PRO 19 HG3 -0.01 0.03 0.10 -0.04 2.03 2.11 2jvmA6 PRO 19 HD2 -0.01 0.09 0.17 -0.04 3.68 3.89 2jvmA6 PRO 19 HD3 -0.01 0.14 0.16 -0.04 3.65 3.90 2jvmA6 GLU 20 H -0.02 0.41 0.36 -0.55 8.60 8.81 2jvmA6 GLU 20 HA -0.02 0.02 0.32 -0.75 4.29 3.86 2jvmA6 GLU 20 HB2 -0.01 -0.02 -0.33 -0.04 2.09 1.68 2jvmA6 GLU 20 HB3 -0.01 -0.07 0.16 -0.04 1.99 2.02 2jvmA6 GLU 20 HG2 -0.01 0.38 0.25 -0.04 2.34 2.91 2jvmA6 GLU 20 HG3 -0.01 -0.04 0.00 -0.04 2.34 2.25 2jvmA6 THR 21 H -0.02 0.10 0.11 -0.55 8.28 7.92 2jvmA6 THR 21 HA -0.04 0.12 0.73 -0.75 4.39 4.44 2jvmA6 THR 21 HB -0.04 0.01 0.09 -0.04 4.32 4.34 2jvmA6 THR 21 HG23 -0.01 0.00 -0.13 -0.04 1.22 1.04 2jvmA6 VAL 22 H -0.06 0.32 0.22 -0.55 8.24 8.17 2jvmA6 VAL 22 HA 0.01 0.12 0.45 -0.75 4.13 3.95 2jvmA6 VAL 22 HB 0.01 -0.03 0.21 -0.04 2.12 2.27 2jvmA6 VAL 22 HG13 0.23 0.00 -0.14 -0.04 0.97 1.02 2jvmA6 VAL 22 HG23 -0.13 -0.00 0.06 -0.04 0.95 0.83 2jvmA6 VAL 23 H 0.01 0.26 0.24 -0.55 8.24 8.20 2jvmA6 VAL 23 HA 0.00 0.29 0.69 -0.75 4.13 4.35 2jvmA6 VAL 23 HB -0.03 -0.01 0.11 -0.04 2.12 2.15 2jvmA6 VAL 23 HG13 -0.07 -0.01 -0.17 -0.04 0.97 0.68 2jvmA6 VAL 23 HG23 -0.01 0.06 -0.08 -0.04 0.95 0.88 2jvmA6 VAL 24 H -0.05 0.75 0.39 -0.55 8.24 8.78 2jvmA6 VAL 24 HA -0.06 0.20 0.96 -0.75 4.13 4.47 2jvmA6 VAL 24 HB -0.09 -0.10 0.06 -0.04 2.12 1.94 2jvmA6 VAL 24 HG13 0.00 0.03 -0.22 -0.04 0.97 0.74 2jvmA6 VAL 24 HG23 -0.08 0.03 -0.23 -0.04 0.95 0.63 2jvmA6 SER 25 H -0.10 0.20 0.21 -0.55 8.46 8.22 2jvmA6 SER 25 HA -0.29 0.09 0.93 -0.75 4.49 4.46 2jvmA6 SER 25 HB2 -0.10 0.12 0.10 -0.04 3.95 4.03 2jvmA6 SER 25 HB3 -0.06 0.02 0.08 -0.04 3.93 3.93 2jvmA6 THR 26 H -0.11 0.04 -0.01 -0.55 8.28 7.65 2jvmA6 THR 26 HA -0.02 0.19 0.91 -0.75 4.39 4.71 2jvmA6 THR 26 HB -0.00 0.03 -0.11 -0.04 4.32 4.19 2jvmA6 THR 26 HG23 0.10 -0.03 0.05 -0.04 1.22 1.29 2jvmA6 TRP 27 H 0.17 0.19 0.12 -0.55 7.97 7.89 2jvmA6 TRP 27 HA -0.05 0.11 0.52 -0.75 4.62 4.45 2jvmA6 TRP 27 HB2 0.02 -0.01 0.10 -0.04 3.23 3.31 2jvmA6 TRP 27 HB3 -0.29 0.07 0.03 -0.04 3.23 3.00 2jvmA6 TRP 27 HD1 0.08 0.00 0.06 -0.04 7.22 7.32 2jvmA6 TRP 27 HE1 -0.02 0.03 -0.00 -0.04 10.20 10.17 2jvmA6 TRP 27 HE3 -0.39 0.00 -0.15 -0.04 7.59 7.01 2jvmA6 TRP 27 HZ2 -0.31 0.02 -0.01 -0.04 7.44 7.10 2jvmA6 TRP 27 HZ3 -0.30 0.01 -0.16 -0.04 7.13 6.63 2jvmA6 TRP 27 HH2 -0.16 0.05 -0.03 -0.04 7.19 7.00 2jvmA6 LYS 28 H 0.24 0.05 -0.03 -0.55 8.42 8.12 2jvmA6 LYS 28 HA 0.18 0.36 1.01 -0.75 4.32 5.12 2jvmA6 LYS 28 HB2 0.21 -0.05 0.17 -0.04 1.87 2.16 2jvmA6 LYS 28 HB3 0.27 0.07 0.01 -0.04 1.79 2.10 2jvmA6 LYS 28 HG2 0.18 0.06 -0.03 -0.04 1.46 1.63 2jvmA6 LYS 28 HG3 0.23 -0.12 -0.03 -0.04 1.46 1.51 2jvmA6 LYS 28 HD2 0.12 -0.02 0.01 -0.04 1.69 1.76 2jvmA6 LYS 28 HD3 0.08 0.03 -0.03 -0.04 1.68 1.72 2jvmA6 LYS 28 HE2 0.08 0.02 -0.04 -0.04 2.99 3.01 2jvmA6 LYS 28 HE3 0.12 -0.03 -0.02 -0.04 2.99 3.02 2jvmA6 VAL 29 H 0.07 0.42 0.09 -0.55 8.24 8.27 2jvmA6 VAL 29 HA -0.04 0.15 0.86 -0.75 4.13 4.35 2jvmA6 VAL 29 HB -0.24 0.03 -0.15 -0.04 2.12 1.71 2jvmA6 VAL 29 HG13 -0.13 0.02 -0.26 -0.04 0.97 0.56 2jvmA6 VAL 29 HG23 -0.23 -0.01 -0.07 -0.04 0.95 0.60 2jvmA6 ALA 30 H -0.24 0.18 0.12 -0.55 8.40 7.92 2jvmA6 ALA 30 HA -0.67 0.31 1.08 -0.75 4.34 4.31 2jvmA6 ALA 30 HB3 -1.27 0.00 0.07 -0.04 1.41 0.18 2jvmA6 CYS 31 H -0.24 0.50 0.25 -0.55 8.50 8.47 2jvmA6 CYS 31 HA -0.12 0.14 0.77 -0.75 4.58 4.62 2jvmA6 CYS 31 HB2 -0.05 0.02 -0.05 -0.04 2.97 2.84 2jvmA6 CYS 31 HB3 0.13 0.02 0.05 -0.04 2.97 3.13 2jvmA6 ASP 32 H -0.12 0.18 0.11 -0.55 8.40 8.01 2jvmA6 ASP 32 HA -0.14 0.20 0.75 -0.75 4.63 4.69 2jvmA6 ASP 32 HB2 -0.14 0.01 -0.16 -0.04 2.71 2.38 2jvmA6 ASP 32 HB3 -0.11 0.00 -0.07 -0.04 2.70 2.48 2jvmA6 GLY 33 H -0.32 -0.04 -0.08 -0.55 8.43 7.44 2jvmA6 GLY 33 HA2 -0.46 -0.03 0.34 -0.51 4.01 3.36 2jvmA6 GLY 33 HA3 -0.40 0.07 0.64 -0.51 4.01 3.81 2jvmA6 GLY 34 H -0.12 0.33 0.08 -0.55 8.43 8.17 2jvmA6 GLY 34 HA2 -0.05 0.10 0.72 -0.51 4.01 4.27 2jvmA6 GLY 34 HA3 -0.04 0.11 0.08 -0.51 4.01 3.65 2jvmA6 GLU 35 H -0.03 0.10 0.08 -0.55 8.60 8.21 2jvmA6 GLU 35 HA -0.03 0.06 0.37 -0.75 4.29 3.93 2jvmA6 GLU 35 HB2 -0.02 0.00 0.07 -0.04 2.09 2.10 2jvmA6 GLU 35 HB3 -0.02 0.01 0.05 -0.04 1.99 1.99 2jvmA6 GLU 35 HG2 -0.02 0.03 0.04 -0.04 2.34 2.35 2jvmA6 GLU 35 HG3 -0.02 0.02 0.04 -0.04 2.34 2.34 2jvmA6 GLY 36 H -0.02 0.11 0.19 -0.55 8.43 8.16 2jvmA6 GLY 36 HA2 -0.02 0.03 0.37 -0.51 4.01 3.89 2jvmA6 GLY 36 HA3 -0.02 0.06 0.71 -0.51 4.01 4.25 2jvmA6 ALA 37 H -0.01 0.16 0.15 -0.55 8.40 8.15 2jvmA6 ALA 37 HA -0.02 0.26 0.88 -0.75 4.34 4.71 2jvmA6 ALA 37 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 2jvmA6 LEU 38 H -0.02 0.29 -0.35 -0.55 8.37 7.74 2jvmA6 LEU 38 HA -0.01 0.17 0.58 -0.75 4.35 4.34 2jvmA6 LEU 38 HB2 -0.02 0.06 -0.00 -0.04 1.64 1.64 2jvmA6 LEU 38 HB3 -0.01 -0.01 0.16 -0.04 1.64 1.74 2jvmA6 LEU 38 HG -0.01 -0.10 0.03 -0.04 1.64 1.52 2jvmA6 LEU 38 HD13 -0.01 0.00 0.01 -0.04 0.93 0.90 2jvmA6 LEU 38 HD23 -0.00 0.02 -0.09 -0.04 0.89 0.77 2jvmA6 GLY 39 H -0.03 0.25 -0.58 -0.55 8.43 7.52 2jvmA6 GLY 39 HA2 -0.05 0.17 0.81 -0.51 4.01 4.42 2jvmA6 GLY 39 HA3 -0.14 -0.24 0.37 -0.51 4.01 3.49 2jvmA6 HIS 40 H -0.40 -0.04 0.05 -0.55 8.41 7.47 2jvmA6 HIS 40 HA 0.00 0.17 0.63 -0.75 4.63 4.68 2jvmA6 HIS 40 HB2 -0.01 0.07 0.05 -0.04 3.26 3.33 2jvmA6 HIS 40 HB3 0.04 0.05 -0.00 -0.04 3.20 3.24 2jvmA6 HIS 40 HD2 0.07 0.06 -0.16 -0.04 6.97 6.89 2jvmA6 HIS 40 HE1 -0.05 0.01 -0.28 -0.04 7.75 7.38 2jvmA6 PRO 41 HA 0.02 0.04 0.44 -0.51 4.44 4.43 2jvmA6 PRO 41 HB2 0.03 0.06 -0.05 -0.04 2.28 2.28 2jvmA6 PRO 41 HB3 0.02 0.01 0.09 -0.04 2.02 2.10 2jvmA6 PRO 41 HG2 0.02 0.02 0.06 -0.04 2.03 2.09 2jvmA6 PRO 41 HG3 0.03 0.05 0.07 -0.04 2.03 2.14 2jvmA6 PRO 41 HD2 0.09 0.07 0.15 -0.04 3.68 3.95 2jvmA6 PRO 41 HD3 0.08 0.16 0.19 -0.04 3.65 4.04 2jvmA6 ARG 42 H -0.00 0.05 0.15 -0.55 8.46 8.10 2jvmA6 ARG 42 HA -0.06 0.20 0.50 -0.75 4.34 4.23 2jvmA6 ARG 42 HB2 -0.05 -0.02 0.14 -0.04 1.90 1.93 2jvmA6 ARG 42 HB3 -0.02 -0.04 0.09 -0.04 1.80 1.79 2jvmA6 ARG 42 HG2 -0.32 0.03 -0.19 -0.04 1.67 1.15 2jvmA6 ARG 42 HG3 -0.20 -0.00 -0.14 -0.04 1.67 1.29 2jvmA6 ARG 42 HD2 -0.01 -0.02 -0.07 -0.04 3.22 3.08 2jvmA6 ARG 42 HD3 -0.17 -0.01 -0.09 -0.04 3.22 2.91 2jvmA6 VAL 43 H -0.09 0.79 0.41 -0.55 8.24 8.80 2jvmA6 VAL 43 HA 0.02 0.17 0.87 -0.75 4.13 4.43 2jvmA6 VAL 43 HB -0.09 0.17 -0.13 -0.04 2.12 2.03 2jvmA6 VAL 43 HG13 -0.02 -0.01 -0.11 -0.04 0.97 0.78 2jvmA6 VAL 43 HG23 -0.05 0.01 0.01 -0.04 0.95 0.88 2jvmA6 TRP 44 H 0.20 0.22 0.14 -0.55 7.97 7.98 2jvmA6 TRP 44 HA -0.00 0.20 1.01 -0.75 4.62 5.07 2jvmA6 TRP 44 HB2 -0.00 -0.01 0.13 -0.04 3.23 3.31 2jvmA6 TRP 44 HB3 0.01 0.04 -0.05 -0.04 3.23 3.18 2jvmA6 TRP 44 HD1 -0.00 0.01 -0.13 -0.04 7.22 7.06 2jvmA6 TRP 44 HE1 0.00 0.02 -0.12 -0.04 10.20 10.06 2jvmA6 TRP 44 HE3 0.01 0.03 -0.20 -0.04 7.59 7.38 2jvmA6 TRP 44 HZ2 0.00 0.00 -0.06 -0.04 7.44 7.35 2jvmA6 TRP 44 HZ3 0.01 0.02 -0.09 -0.04 7.13 7.03 2jvmA6 TRP 44 HH2 0.01 -0.00 -0.04 -0.04 7.19 7.12 2jvmA6 LEU 45 H 0.08 0.77 0.31 -0.55 8.37 8.98 2jvmA6 LEU 45 HA 0.10 0.19 0.93 -0.75 4.35 4.81 2jvmA6 LEU 45 HB2 -0.02 0.02 0.06 -0.04 1.64 1.66 2jvmA6 LEU 45 HB3 0.05 -0.02 0.02 -0.04 1.64 1.65 2jvmA6 LEU 45 HG 0.00 -0.03 -0.20 -0.04 1.64 1.38 2jvmA6 LEU 45 HD13 0.02 -0.01 -0.08 -0.04 0.93 0.82 2jvmA6 LEU 45 HD23 0.07 0.03 -0.06 -0.04 0.89 0.89 2jvmA6 SER 46 H 0.09 0.21 0.10 -0.55 8.46 8.31 2jvmA6 SER 46 HA 0.14 0.23 0.87 -0.75 4.49 4.98 2jvmA6 SER 46 HB2 0.11 0.02 -0.17 -0.04 3.95 3.87 2jvmA6 SER 46 HB3 0.09 -0.02 0.08 -0.04 3.93 4.03 2jvmA6 ILE 47 H 0.15 0.74 0.18 -0.55 8.25 8.77 2jvmA6 ILE 47 HA 0.08 0.08 0.44 -0.75 4.18 4.02 2jvmA6 ILE 47 HB 0.42 -0.07 0.07 -0.04 1.89 2.27 2jvmA6 ILE 47 HG12 0.07 -0.05 -0.11 -0.04 1.49 1.36 2jvmA6 ILE 47 HG13 0.07 0.19 0.04 -0.04 1.21 1.47 2jvmA6 ILE 47 HG23 0.13 0.02 -0.34 -0.04 0.93 0.70 2jvmA6 ILE 47 HD13 -0.03 0.00 -0.15 -0.04 0.88 0.66 2jvmA6 PRO 48 HA -0.03 0.05 0.48 -0.51 4.44 4.44 2jvmA6 PRO 48 HB2 -0.20 -0.11 0.22 -0.04 2.28 2.16 2jvmA6 PRO 48 HB3 -0.10 0.04 0.16 -0.04 2.02 2.08 2jvmA6 PRO 48 HG2 -0.14 0.10 0.23 -0.04 2.03 2.17 2jvmA6 PRO 48 HG3 -0.05 0.07 0.19 -0.04 2.03 2.20 2jvmA6 PRO 48 HD2 -0.04 0.17 0.20 -0.04 3.68 3.96 2jvmA6 PRO 48 HD3 0.01 0.26 0.34 -0.04 3.65 4.22 2jvmA6 HIS 49 H -0.02 0.18 0.23 -0.55 8.41 8.24 2jvmA6 HIS 49 HA -1.05 0.14 0.24 -0.75 4.63 3.21 2jvmA6 HIS 49 HB2 -0.37 -0.02 0.11 -0.04 3.26 2.94 2jvmA6 HIS 49 HB3 -0.65 0.04 0.09 -0.04 3.20 2.64 2jvmA6 HIS 49 HD2 -0.25 -0.05 0.05 -0.04 6.97 6.68 2jvmA6 HIS 49 HE1 -0.61 -0.05 0.00 -0.04 7.75 7.05 2jvmA6 GLU 50 H -0.10 -0.02 -0.24 -0.55 8.60 7.70 2jvmA6 GLU 50 HA 0.01 0.27 0.81 -0.75 4.29 4.61 2jvmA6 GLU 50 HB2 -0.01 0.06 0.11 -0.04 2.09 2.21 2jvmA6 GLU 50 HB3 -0.04 -0.01 -0.00 -0.04 1.99 1.90 2jvmA6 GLU 50 HG2 -0.06 0.06 -0.22 -0.04 2.34 2.08 2jvmA6 GLU 50 HG3 -0.03 0.03 -0.02 -0.04 2.34 2.28 2jvmA6 THR 51 H -0.16 0.01 -0.31 -0.55 8.28 7.28 2jvmA6 THR 51 HA -0.13 0.25 0.91 -0.75 4.39 4.67 2jvmA6 THR 51 HB -1.20 0.05 0.07 -0.04 4.32 3.20 2jvmA6 THR 51 HG23 -0.25 -0.01 -0.02 -0.04 1.22 0.90 2jvmA6 GLY 52 H -0.21 0.38 0.14 -0.55 8.43 8.20 2jvmA6 GLY 52 HA2 -0.21 0.01 0.28 -0.51 4.01 3.57 2jvmA6 GLY 52 HA3 -1.45 0.22 0.79 -0.51 4.01 3.05 2jvmA6 PHE 53 H -0.41 0.12 0.06 -0.55 8.34 7.55 2jvmA6 PHE 53 HA 0.01 0.19 0.83 -0.75 4.62 4.90 2jvmA6 PHE 53 HB2 0.00 0.06 0.04 -0.04 3.15 3.21 2jvmA6 PHE 53 HB3 -0.03 0.05 -0.16 -0.04 3.06 2.88 2jvmA6 PHE 53 HD2 -0.05 0.04 -0.35 -0.04 7.28 6.87 2jvmA6 PHE 53 HE2 -0.01 0.04 -0.05 -0.04 7.38 7.32 2jvmA6 PHE 53 HZ 0.00 0.01 -0.03 -0.04 7.32 7.26 2jvmA6 VAL 54 H 0.23 0.82 0.38 -0.55 8.24 9.12 2jvmA6 VAL 54 HA 0.06 0.11 0.76 -0.75 4.13 4.30 2jvmA6 VAL 54 HB 0.06 0.01 -0.11 -0.04 2.12 2.03 2jvmA6 VAL 54 HG13 0.21 -0.01 -0.12 -0.04 0.97 1.01 2jvmA6 VAL 54 HG23 0.08 0.03 0.02 -0.04 0.95 1.04 2jvmA6 GLU 55 H 0.10 0.19 0.19 -0.55 8.60 8.53 2jvmA6 GLU 55 HA 0.07 0.18 1.06 -0.75 4.29 4.85 2jvmA6 GLU 55 HB2 0.08 0.01 0.01 -0.04 2.09 2.15 2jvmA6 GLU 55 HB3 0.06 -0.03 0.08 -0.04 1.99 2.06 2jvmA6 GLU 55 HG2 0.02 0.01 -0.44 -0.04 2.34 1.89 2jvmA6 GLU 55 HG3 0.01 0.08 -0.06 -0.04 2.34 2.32 2jvmA6 CYS 56 H 0.06 0.71 0.14 -0.55 8.50 8.86 2jvmA6 CYS 56 HA 0.15 0.10 0.80 -0.75 4.58 4.88 2jvmA6 CYS 56 HB2 0.41 0.10 0.09 -0.04 2.97 3.52 2jvmA6 CYS 56 HB3 0.13 -0.14 0.20 -0.04 2.97 3.12 2jvmA6 GLY 57 H 0.02 0.30 0.12 -0.55 8.43 8.32 2jvmA6 GLY 57 HA2 -0.07 0.15 0.30 -0.51 4.01 3.88 2jvmA6 GLY 57 HA3 -0.18 0.05 0.26 -0.51 4.01 3.63 2jvmA6 TYR 58 H 0.08 -0.08 -0.35 -0.55 8.29 7.39 2jvmA6 TYR 58 HA -0.02 0.21 0.59 -0.75 4.56 4.60 2jvmA6 TYR 58 HB2 -0.20 -0.09 -0.00 -0.04 3.06 2.73 2jvmA6 TYR 58 HB3 -0.19 0.05 -0.01 -0.04 2.98 2.80 2jvmA6 TYR 58 HD2 -0.05 -0.01 0.00 -0.04 7.15 7.05 2jvmA6 TYR 58 HE2 -0.02 0.01 -0.01 -0.04 6.85 6.79 2jvmA6 CYS 59 H 0.14 -0.09 -0.32 -0.55 8.50 7.68 2jvmA6 CYS 59 HA 0.17 0.27 0.94 -0.75 4.58 5.21 2jvmA6 CYS 59 HB2 0.37 -0.01 0.03 -0.04 2.97 3.31 2jvmA6 CYS 59 HB3 0.18 -0.17 0.22 -0.04 2.97 3.17 2jvmA6 ASP 60 H 0.06 -0.04 0.16 -0.55 8.40 8.04 2jvmA6 ASP 60 HA -0.00 0.12 0.38 -0.75 4.63 4.38 2jvmA6 ASP 60 HB2 0.01 0.29 0.16 -0.04 2.71 3.13 2jvmA6 ASP 60 HB3 -0.00 -0.11 -0.17 -0.04 2.70 2.38 2jvmA6 ARG 61 H -0.02 0.02 0.17 -0.55 8.46 8.07 2jvmA6 ARG 61 HA -0.17 0.06 0.36 -0.75 4.34 3.84 2jvmA6 ARG 61 HB2 -0.33 -0.07 0.11 -0.04 1.90 1.56 2jvmA6 ARG 61 HB3 -0.49 0.09 0.04 -0.04 1.80 1.39 2jvmA6 ARG 61 HG2 -0.08 0.07 0.07 -0.04 1.67 1.68 2jvmA6 ARG 61 HG3 -0.02 -0.07 0.12 -0.04 1.67 1.66 2jvmA6 ARG 61 HD2 0.11 -0.05 0.04 -0.04 3.22 3.28 2jvmA6 ARG 61 HD3 -0.01 0.03 0.02 -0.04 3.22 3.22 2jvmA6 ARG 62 H -0.23 0.15 0.27 -0.55 8.46 8.10 2jvmA6 ARG 62 HA -0.13 0.15 1.18 -0.75 4.34 4.79 2jvmA6 ARG 62 HB2 -0.06 0.05 0.12 -0.04 1.90 1.97 2jvmA6 ARG 62 HB3 -0.08 -0.05 0.15 -0.04 1.80 1.78 2jvmA6 ARG 62 HG2 0.05 0.07 -0.16 -0.04 1.67 1.59 2jvmA6 ARG 62 HG3 0.06 -0.04 -0.08 -0.04 1.67 1.57 2jvmA6 ARG 62 HD2 -0.06 -0.01 -0.08 -0.04 3.22 3.03 2jvmA6 ARG 62 HD3 0.00 -0.01 -0.11 -0.04 3.22 3.06 2jvmA6 TYR 63 H 0.09 0.75 0.40 -0.55 8.29 8.97 2jvmA6 TYR 63 HA 0.02 0.26 1.02 -0.75 4.56 5.10 2jvmA6 TYR 63 HB2 0.03 -0.07 0.06 -0.04 3.06 3.05 2jvmA6 TYR 63 HB3 0.00 0.06 -0.01 -0.04 2.98 2.99 2jvmA6 TYR 63 HD2 0.02 0.05 -0.11 -0.04 7.15 7.07 2jvmA6 TYR 63 HE2 0.03 -0.02 -0.08 -0.04 6.85 6.74 2jvmA6 ILE 64 H 0.11 0.86 0.36 -0.55 8.25 9.03 2jvmA6 ILE 64 HA 0.15 0.17 1.08 -0.75 4.18 4.82 2jvmA6 ILE 64 HB 0.07 -0.04 -0.17 -0.04 1.89 1.70 2jvmA6 ILE 64 HG12 0.16 0.11 -0.12 -0.04 1.49 1.60 2jvmA6 ILE 64 HG13 0.17 0.08 0.03 -0.04 1.21 1.45 2jvmA6 ILE 64 HG23 0.03 -0.00 -0.25 -0.04 0.93 0.67 2jvmA6 ILE 64 HD13 0.07 0.00 -0.21 -0.04 0.88 0.70 2jvmA6 HIS 65 H 0.11 0.80 0.32 -0.55 8.41 9.10 2jvmA6 HIS 65 HA -0.21 0.21 0.60 -0.75 4.63 4.48 2jvmA6 HIS 65 HB2 -0.56 0.04 0.06 -0.04 3.26 2.76 2jvmA6 HIS 65 HB3 0.21 -0.03 0.15 -0.04 3.20 3.49 2jvmA6 HIS 65 HD2 -1.04 0.01 -0.24 -0.04 6.97 5.65 2jvmA6 HIS 65 HE1 0.06 0.09 0.04 -0.04 7.75 7.89 2jvmA6 GLU 66 H -0.78 0.55 0.33 -0.55 8.60 8.15 2jvmA6 GLU 66 HA -0.15 0.05 0.30 -0.75 4.29 3.74 2jvmA6 GLU 66 HB2 -0.17 -0.07 -0.02 -0.04 2.09 1.79 2jvmA6 GLU 66 HB3 -0.28 0.12 0.07 -0.04 1.99 1.85 2jvmA6 GLU 66 HG2 -1.24 0.01 0.22 -0.04 2.34 1.29 2jvmA6 GLU 66 HG3 -0.32 0.08 0.04 -0.04 2.34 2.09 2jvmA6 SER 67 H -0.23 0.09 -0.19 -0.55 8.46 7.58 2jvmA6 SER 67 HA -0.03 0.09 0.34 -0.75 4.49 4.14 2jvmA6 SER 67 HB2 0.11 0.05 0.10 -0.04 3.95 4.17 2jvmA6 SER 67 HB3 0.17 -0.04 0.03 -0.04 3.93 4.05 2jvmA6 PHE 68 H 0.42 0.08 -0.28 -0.55 8.34 8.01 2jvmA6 PHE 68 HA 0.09 0.09 0.38 -0.75 4.62 4.43 2jvmA6 PHE 68 HB2 0.15 0.05 0.10 -0.04 3.15 3.41 2jvmA6 PHE 68 HB3 0.14 0.02 0.06 -0.04 3.06 3.24 2jvmA6 PHE 68 HD2 0.23 -0.06 0.03 -0.04 7.28 7.43 2jvmA6 PHE 68 HE2 0.21 -0.00 -0.07 -0.04 7.38 7.48 2jvmA6 PHE 68 HZ 0.18 0.03 -0.14 -0.04 7.32 7.35 2jvmA6 ALA 69 H 0.11 0.17 -0.53 -0.55 8.40 7.60 2jvmA6 ALA 69 HA 0.07 0.07 0.47 -0.75 4.34 4.19 2jvmA6 ALA 69 HB3 0.02 -0.02 -0.03 -0.04 1.41 1.33 2jvmA6 ALA 70 H -0.00 0.25 0.07 -0.55 8.40 8.17 2jvmA6 ALA 70 HA -0.00 0.31 0.53 -0.75 4.34 4.42 2jvmA6 ALA 70 HB3 -0.00 0.01 -0.03 -0.04 1.41 1.34 2jvmA6 ALA 71 H -0.02 0.24 0.15 -0.55 8.40 8.23 2jvmA6 ALA 71 HA -0.03 -0.05 0.28 -0.75 4.34 3.79 2jvmA6 ALA 71 HB3 -0.03 -0.00 -0.33 -0.04 1.41 1.01 2jvmA6 LYS 72 H -0.01 0.20 0.38 -0.55 8.42 8.44 2jvmA6 LYS 72 HA -0.01 0.03 0.54 -0.75 4.32 4.12 2jvmA6 LYS 72 HB2 -0.01 0.26 -0.19 -0.04 1.87 1.88 2jvmA6 LYS 72 HB3 -0.00 -0.03 -0.02 -0.04 1.79 1.70 2jvmA6 LYS 72 HG2 0.00 -0.08 -0.08 -0.04 1.46 1.26 2jvmA6 LYS 72 HG3 -0.00 -0.01 0.09 -0.04 1.46 1.50 2jvmA6 LYS 72 HD2 -0.00 0.08 -0.01 -0.04 1.69 1.72 2jvmA6 LYS 72 HD3 -0.00 -0.03 -0.03 -0.04 1.68 1.58 2jvmA6 LYS 72 HE2 0.00 -0.06 -0.02 -0.04 2.99 2.88 2jvmA6 LYS 72 HE3 -0.00 0.00 0.01 -0.04 2.99 2.96 2jvmA6 LEU 73 H -0.00 0.00 0.36 -0.55 8.37 8.18 2jvmA6 LEU 73 HA 0.02 0.11 0.49 -0.75 4.35 4.22 2jvmA6 LEU 73 HB2 -0.00 -0.14 0.11 -0.04 1.64 1.56 2jvmA6 LEU 73 HB3 0.02 0.06 0.09 -0.04 1.64 1.77 2jvmA6 LEU 73 HG -0.00 0.03 0.12 -0.04 1.64 1.74 2jvmA6 LEU 73 HD13 -0.01 0.00 -0.02 -0.04 0.93 0.86 2jvmA6 LEU 73 HD23 0.01 0.02 -0.00 -0.04 0.89 0.88 2jvmA6 GLU 74 H 0.07 0.25 0.24 -0.55 8.60 8.61 2jvmA6 GLU 74 HA 0.08 0.11 0.54 -0.75 4.29 4.27 2jvmA6 GLU 74 HB2 0.13 -0.14 0.05 -0.04 2.09 2.09 2jvmA6 GLU 74 HB3 0.08 0.16 -0.19 -0.04 1.99 2.00 2jvmA6 GLU 74 HG2 0.08 0.12 -0.04 -0.04 2.34 2.46 2jvmA6 GLU 74 HG3 0.05 0.00 -0.08 -0.04 2.34 2.27 2jvmA6 HIS 75 H 0.13 0.16 -0.17 -0.55 8.41 7.98 2jvmA6 HIS 75 HA -0.14 0.06 0.37 -0.75 4.63 4.17 2jvmA6 HIS 75 HB2 -0.02 -0.05 -0.19 -0.04 3.26 2.96 2jvmA6 HIS 75 HB3 -0.02 0.03 0.20 -0.04 3.20 3.37 2jvmA6 HIS 75 HD2 -0.05 -0.01 0.03 -0.04 6.97 6.89 2jvmA6 HIS 75 HE1 -0.05 -0.02 0.06 -0.04 7.75 7.69 2jvmA6 HIS 76 H -0.16 0.11 0.01 -0.55 8.41 7.83 2jvmA6 HIS 76 HA -0.16 0.02 0.38 -0.75 4.63 4.11 2jvmA6 HIS 76 HB2 -0.00 0.27 0.32 -0.04 3.26 3.80 2jvmA6 HIS 76 HB3 -0.05 0.02 0.10 -0.04 3.20 3.22 2jvmA6 HIS 76 HD2 -0.13 0.01 0.04 -0.04 6.97 6.84 2jvmA6 HIS 76 HE1 -0.06 0.01 -0.02 -0.04 7.75 7.63 2jvmA6 HIS 77 H -0.15 0.05 0.06 -0.55 8.41 7.83 2jvmA6 HIS 77 HA 0.10 0.06 0.53 -0.75 4.63 4.57 2jvmA6 HIS 77 HB2 -0.07 0.09 0.02 -0.04 3.26 3.26 2jvmA6 HIS 77 HB3 0.02 -0.04 0.07 -0.04 3.20 3.20 2jvmA6 HIS 77 HD2 -0.09 0.17 -0.31 -0.04 6.97 6.69 2jvmA6 HIS 77 HE1 0.01 0.01 0.00 -0.04 7.75 7.73 2jvmA6 HIS 78 H 0.29 0.09 0.14 -0.55 8.41 8.39 2jvmA6 HIS 78 HA 0.09 0.02 0.36 -0.75 4.63 4.34 2jvmA6 HIS 78 HB2 0.09 0.08 0.07 -0.04 3.26 3.46 2jvmA6 HIS 78 HB3 0.09 0.03 0.15 -0.04 3.20 3.43 2jvmA6 HIS 78 HD2 0.07 -0.11 -0.12 -0.04 6.97 6.76 2jvmA6 HIS 78 HE1 0.06 0.03 0.01 -0.04 7.75 7.80 2jvmA6 HIS 79 H 0.15 0.13 0.19 -0.55 8.41 8.34 2jvmA6 HIS 79 HA -0.07 0.16 0.54 -0.75 4.63 4.50 2jvmA6 HIS 79 HB2 -0.13 0.05 0.10 -0.04 3.26 3.24 2jvmA6 HIS 79 HB3 -0.20 -0.02 0.05 -0.04 3.20 2.99 2jvmA6 HIS 79 HD2 -0.54 -0.01 -0.05 -0.04 6.97 6.32 2jvmA6 HIS 79 HE1 -0.05 -0.01 0.02 -0.04 7.75 7.67 2jvmA6 HIS 80 H 0.18 0.05 -0.29 -0.55 8.41 7.80 2jvmA6 HIS 80 HA 0.02 0.26 0.52 -0.75 4.63 4.68 2jvmA6 HIS 80 HB2 0.09 -0.04 0.01 -0.04 3.26 3.28 2jvmA6 HIS 80 HB3 0.06 0.03 0.04 -0.04 3.20 3.28 2jvmA6 HIS 80 HD2 0.00 0.01 0.04 -0.04 6.97 6.98 2jvmA6 HIS 80 HE1 0.13 -0.01 -0.05 -0.04 7.75 7.77