============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TRP 7 1.040 104.444 -2.730 -1.409 -99.200 -91.000 TRP6 7 1.020 102.326 -2.566 -0.383 -99.200 -91.000 TYR 16 0.840 101.522 11.057 11.041 -99.200 -91.000 HIS 17 0.900 108.154 9.610 5.237 -99.200 -91.000 TYR 18 0.840 100.502 8.243 0.662 -99.200 -91.000 TYR 19 0.840 105.683 3.208 3.338 -99.200 -91.000 TYR 20 0.840 97.747 2.214 -4.400 -99.200 -91.000 TRP 29 1.040 98.000 5.230 6.034 -99.200 -91.000 TRP6 29 1.020 98.570 7.518 5.982 -99.200 -91.000 PHE 35 1.000 108.784 1.422 0.437 -99.200 -91.000 TRP 48 1.040 131.497 -2.844 -4.697 -99.200 -91.000 TRP6 48 1.020 133.065 -1.082 -4.694 -99.200 -91.000 PHE 57 1.000 128.079 13.412 5.612 -99.200 -91.000 TYR 59 0.840 132.425 3.785 5.339 -99.200 -91.000 TYR 60 0.840 127.555 1.986 -0.552 -99.200 -91.000 TYR 61 0.840 137.801 -1.328 1.809 -99.200 -91.000 TRP 70 1.040 134.138 8.817 0.101 -99.200 -91.000 TRP6 70 1.020 133.438 8.949 2.351 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxwA16 ASP 1 HA 0.00 -0.05 0.20 -0.75 4.63 4.03 2jxwA16 ASP 1 HB2 0.00 -0.06 0.02 -0.04 2.71 2.63 2jxwA16 ASP 1 HB3 0.01 0.10 -0.07 -0.04 2.70 2.70 2jxwA16 PRO 2 HA 0.00 0.05 0.48 -0.51 4.44 4.46 2jxwA16 PRO 2 HB2 0.01 0.01 -0.05 -0.04 2.28 2.20 2jxwA16 PRO 2 HB3 0.00 0.01 0.09 -0.04 2.02 2.08 2jxwA16 PRO 2 HG2 0.01 0.01 0.07 -0.04 2.03 2.08 2jxwA16 PRO 2 HG3 0.01 0.01 0.06 -0.04 2.03 2.07 2jxwA16 PRO 2 HD2 0.01 0.08 0.18 -0.04 3.68 3.90 2jxwA16 PRO 2 HD3 0.00 0.11 0.14 -0.04 3.65 3.86 2jxwA16 SER 3 H 0.01 0.16 0.20 -0.55 8.46 8.29 2jxwA16 SER 3 HA 0.02 0.19 0.93 -0.75 4.49 4.87 2jxwA16 SER 3 HB2 0.01 0.11 -0.07 -0.04 3.95 3.96 2jxwA16 SER 3 HB3 0.02 -0.04 0.02 -0.04 3.93 3.88 2jxwA16 LYS 4 H 0.04 0.26 0.13 -0.55 8.42 8.30 2jxwA16 LYS 4 HA 0.04 0.13 0.94 -0.75 4.32 4.67 2jxwA16 LYS 4 HB2 0.04 -0.04 0.00 -0.04 1.87 1.83 2jxwA16 LYS 4 HB3 0.02 0.06 -0.08 -0.04 1.79 1.75 2jxwA16 LYS 4 HG2 0.05 0.00 0.20 -0.04 1.46 1.68 2jxwA16 LYS 4 HG3 0.06 -0.01 0.02 -0.04 1.46 1.48 2jxwA16 LYS 4 HD2 0.03 0.02 -0.00 -0.04 1.69 1.69 2jxwA16 LYS 4 HD3 0.02 0.00 -0.05 -0.04 1.68 1.61 2jxwA16 LYS 4 HE2 0.03 -0.09 -0.06 -0.04 2.99 2.83 2jxwA16 LYS 4 HE3 0.02 0.07 -0.08 -0.04 2.99 2.96 2jxwA16 GLY 5 H 0.06 0.15 0.01 -0.55 8.43 8.11 2jxwA16 GLY 5 HA2 0.28 -0.01 0.34 -0.51 4.01 4.12 2jxwA16 GLY 5 HA3 0.32 0.16 0.54 -0.51 4.01 4.53 2jxwA16 ARG 6 H -0.13 0.10 0.11 -0.55 8.46 7.99 2jxwA16 ARG 6 HA 0.03 0.25 0.70 -0.75 4.34 4.57 2jxwA16 ARG 6 HB2 -0.20 -0.18 0.30 -0.04 1.90 1.79 2jxwA16 ARG 6 HB3 -0.07 0.07 0.19 -0.04 1.80 1.94 2jxwA16 ARG 6 HG2 -0.04 -0.13 0.05 -0.04 1.67 1.51 2jxwA16 ARG 6 HG3 -0.06 0.03 0.08 -0.04 1.67 1.67 2jxwA16 ARG 6 HD2 -0.02 0.02 0.03 -0.04 3.22 3.21 2jxwA16 ARG 6 HD3 -0.00 0.08 -0.01 -0.04 3.22 3.24 2jxwA16 TRP 7 H 0.37 0.50 -0.07 -0.55 7.97 8.23 2jxwA16 TRP 7 HA 0.07 0.39 1.02 -0.75 4.62 5.34 2jxwA16 TRP 7 HB2 0.35 0.04 0.01 -0.04 3.23 3.59 2jxwA16 TRP 7 HB3 -0.05 0.00 -0.07 -0.04 3.23 3.08 2jxwA16 TRP 7 HD1 0.07 0.06 -0.20 -0.04 7.22 7.11 2jxwA16 TRP 7 HE1 -0.01 0.03 -0.04 -0.04 10.20 10.13 2jxwA16 TRP 7 HE3 -0.04 -0.02 -0.38 -0.04 7.59 7.11 2jxwA16 TRP 7 HZ2 -0.04 0.01 -0.05 -0.04 7.44 7.31 2jxwA16 TRP 7 HZ3 -0.05 0.08 -0.16 -0.04 7.13 6.95 2jxwA16 TRP 7 HH2 -0.05 0.02 -0.08 -0.04 7.19 7.05 2jxwA16 VAL 8 H 0.32 0.34 0.34 -0.55 8.24 8.69 2jxwA16 VAL 8 HA 0.27 0.19 0.98 -0.75 4.13 4.82 2jxwA16 VAL 8 HB 0.12 -0.00 -0.04 -0.04 2.12 2.15 2jxwA16 VAL 8 HG13 0.11 0.02 0.02 -0.04 0.97 1.08 2jxwA16 VAL 8 HG23 0.04 0.04 -0.07 -0.04 0.95 0.91 2jxwA16 GLU 9 H 0.28 0.16 0.15 -0.55 8.60 8.64 2jxwA16 GLU 9 HA 0.13 0.27 0.79 -0.75 4.29 4.73 2jxwA16 GLU 9 HB2 0.78 -0.01 -0.01 -0.04 2.09 2.81 2jxwA16 GLU 9 HB3 0.24 -0.02 0.10 -0.04 1.99 2.27 2jxwA16 GLU 9 HG2 0.01 -0.01 -0.29 -0.04 2.34 2.00 2jxwA16 GLU 9 HG3 0.23 0.02 -0.09 -0.04 2.34 2.47 2jxwA16 GLY 10 H -0.63 0.71 0.39 -0.55 8.43 8.36 2jxwA16 GLY 10 HA2 -0.21 0.14 0.89 -0.51 4.01 4.31 2jxwA16 GLY 10 HA3 -0.73 0.03 0.25 -0.51 4.01 3.05 2jxwA16 ILE 11 H -0.04 0.16 0.13 -0.55 8.25 7.96 2jxwA16 ILE 11 HA -0.06 0.16 0.68 -0.75 4.18 4.21 2jxwA16 ILE 11 HB -0.02 -0.01 0.07 -0.04 1.89 1.90 2jxwA16 ILE 11 HG12 -0.16 -0.05 -0.05 -0.04 1.49 1.20 2jxwA16 ILE 11 HG13 -0.13 0.03 -0.05 -0.04 1.21 1.02 2jxwA16 ILE 11 HG23 0.01 -0.00 -0.19 -0.04 0.93 0.70 2jxwA16 ILE 11 HD13 -0.73 0.02 -0.25 -0.04 0.88 -0.11 2jxwA16 THR 12 H 0.22 0.46 0.18 -0.55 8.28 8.60 2jxwA16 THR 12 HA 0.11 0.17 0.88 -0.75 4.39 4.80 2jxwA16 THR 12 HB 0.20 -0.06 0.02 -0.04 4.32 4.44 2jxwA16 THR 12 HG23 -0.27 0.00 -0.21 -0.04 1.22 0.71 2jxwA16 SER 13 H 0.11 0.15 0.13 -0.55 8.46 8.30 2jxwA16 SER 13 HA 0.10 0.08 0.33 -0.75 4.49 4.24 2jxwA16 SER 13 HB2 0.15 0.02 -0.23 -0.04 3.95 3.85 2jxwA16 SER 13 HB3 0.35 -0.04 0.28 -0.04 3.93 4.48 2jxwA16 GLU 14 H 0.20 0.12 0.18 -0.55 8.60 8.55 2jxwA16 GLU 14 HA 0.08 0.07 0.37 -0.75 4.29 4.05 2jxwA16 GLU 14 HB2 0.14 -0.04 0.16 -0.04 2.09 2.31 2jxwA16 GLU 14 HB3 0.07 0.04 -0.04 -0.04 1.99 2.03 2jxwA16 GLU 14 HG2 0.04 0.04 0.11 -0.04 2.34 2.49 2jxwA16 GLU 14 HG3 0.06 -0.02 0.06 -0.04 2.34 2.40 2jxwA16 GLY 15 H 0.23 -0.01 -0.29 -0.55 8.43 7.81 2jxwA16 GLY 15 HA2 0.10 0.04 0.12 -0.51 4.01 3.76 2jxwA16 GLY 15 HA3 0.05 0.11 0.58 -0.51 4.01 4.24 2jxwA16 TYR 16 H 0.37 0.72 0.25 -0.55 8.29 9.09 2jxwA16 TYR 16 HA 0.24 0.13 0.81 -0.75 4.56 4.99 2jxwA16 TYR 16 HB2 0.36 0.03 0.17 -0.04 3.06 3.58 2jxwA16 TYR 16 HB3 0.54 0.07 -0.01 -0.04 2.98 3.53 2jxwA16 TYR 16 HD2 0.11 -0.04 0.05 -0.04 7.15 7.23 2jxwA16 TYR 16 HE2 0.01 -0.01 0.00 -0.04 6.85 6.81 2jxwA16 HIS 17 H 0.37 0.18 0.19 -0.55 8.41 8.61 2jxwA16 HIS 17 HA -0.04 0.26 0.65 -0.75 4.63 4.75 2jxwA16 HIS 17 HB2 -0.04 -0.02 0.16 -0.04 3.26 3.33 2jxwA16 HIS 17 HB3 -0.17 -0.00 -0.03 -0.04 3.20 2.95 2jxwA16 HIS 17 HD2 0.03 0.12 -0.11 -0.04 6.97 6.96 2jxwA16 HIS 17 HE1 0.05 -0.00 -0.03 -0.04 7.75 7.71 2jxwA16 TYR 18 H -0.26 0.78 0.49 -0.55 8.29 8.75 2jxwA16 TYR 18 HA -0.75 0.14 1.00 -0.75 4.56 4.20 2jxwA16 TYR 18 HB2 -1.76 0.11 0.13 -0.04 3.06 1.50 2jxwA16 TYR 18 HB3 -1.79 -0.01 -0.01 -0.04 2.98 1.12 2jxwA16 TYR 18 HD2 -0.37 0.13 -0.19 -0.04 7.15 6.68 2jxwA16 TYR 18 HE2 -0.14 -0.01 -0.25 -0.04 6.85 6.41 2jxwA16 TYR 19 H -0.34 0.55 0.24 -0.55 8.29 8.19 2jxwA16 TYR 19 HA -0.18 0.50 1.08 -0.75 4.56 5.21 2jxwA16 TYR 19 HB2 -0.17 -0.04 -0.13 -0.04 3.06 2.68 2jxwA16 TYR 19 HB3 -0.11 -0.05 -0.08 -0.04 2.98 2.69 2jxwA16 TYR 19 HD2 -0.26 0.03 -0.50 -0.04 7.15 6.38 2jxwA16 TYR 19 HE2 -0.01 -0.05 -0.26 -0.04 6.85 6.48 2jxwA16 TYR 20 H 0.34 0.30 0.33 -0.55 8.29 8.71 2jxwA16 TYR 20 HA 0.21 0.19 1.03 -0.75 4.56 5.24 2jxwA16 TYR 20 HB2 0.11 0.04 -0.10 -0.04 3.06 3.08 2jxwA16 TYR 20 HB3 0.05 0.01 0.03 -0.04 2.98 3.02 2jxwA16 TYR 20 HD2 0.01 -0.04 -0.29 -0.04 7.15 6.78 2jxwA16 TYR 20 HE2 -0.03 -0.01 -0.26 -0.04 6.85 6.51 2jxwA16 ASP 21 H -1.00 0.50 0.24 -0.55 8.40 7.60 2jxwA16 ASP 21 HA -0.96 0.35 1.07 -0.75 4.63 4.33 2jxwA16 ASP 21 HB2 -2.19 0.13 0.06 -0.04 2.71 0.67 2jxwA16 ASP 21 HB3 -0.85 -0.20 0.17 -0.04 2.70 1.79 2jxwA16 LEU 22 H -0.36 0.44 0.27 -0.55 8.37 8.17 2jxwA16 LEU 22 HA -0.00 0.16 0.60 -0.75 4.35 4.35 2jxwA16 LEU 22 HB2 0.00 0.05 0.03 -0.04 1.64 1.69 2jxwA16 LEU 22 HB3 0.12 0.03 0.05 -0.04 1.64 1.80 2jxwA16 LEU 22 HG -0.14 -0.15 0.20 -0.04 1.64 1.50 2jxwA16 LEU 22 HD13 -0.03 0.01 -0.02 -0.04 0.93 0.85 2jxwA16 LEU 22 HD23 -0.01 0.00 0.05 -0.04 0.89 0.89 2jxwA16 ILE 23 H -0.31 0.01 0.03 -0.55 8.25 7.44 2jxwA16 ILE 23 HA -0.11 0.14 0.41 -0.75 4.18 3.87 2jxwA16 ILE 23 HB -0.22 -0.09 0.09 -0.04 1.89 1.62 2jxwA16 ILE 23 HG12 -0.10 0.09 0.07 -0.04 1.49 1.51 2jxwA16 ILE 23 HG13 -0.18 -0.05 0.15 -0.04 1.21 1.09 2jxwA16 ILE 23 HG23 -0.08 0.03 -0.05 -0.04 0.93 0.79 2jxwA16 ILE 23 HD13 -0.19 0.01 0.09 -0.04 0.88 0.75 2jxwA16 SER 24 H -0.29 -0.09 -0.17 -0.55 8.46 7.36 2jxwA16 SER 24 HA -0.09 0.21 0.70 -0.75 4.49 4.56 2jxwA16 SER 24 HB2 -0.14 -0.08 0.01 -0.04 3.95 3.70 2jxwA16 SER 24 HB3 -0.14 0.00 -0.13 -0.04 3.93 3.62 2jxwA16 GLY 25 H -0.35 -0.04 -0.17 -0.55 8.43 7.32 2jxwA16 GLY 25 HA2 -0.19 0.11 0.38 -0.51 4.01 3.80 2jxwA16 GLY 25 HA3 -0.03 0.16 0.68 -0.51 4.01 4.31 2jxwA16 ALA 26 H -0.58 0.19 0.23 -0.55 8.40 7.70 2jxwA16 ALA 26 HA 0.04 0.17 0.81 -0.75 4.34 4.61 2jxwA16 ALA 26 HB3 0.01 0.03 -0.08 -0.04 1.41 1.33 2jxwA16 SER 27 H 0.18 0.18 0.15 -0.55 8.46 8.43 2jxwA16 SER 27 HA 0.35 0.07 0.84 -0.75 4.49 4.99 2jxwA16 SER 27 HB2 0.15 0.08 0.03 -0.04 3.95 4.17 2jxwA16 SER 27 HB3 0.30 -0.02 0.07 -0.04 3.93 4.24 2jxwA16 GLN 28 H 0.21 0.86 0.54 -0.55 8.47 9.54 2jxwA16 GLN 28 HA 0.26 0.16 0.90 -0.75 4.36 4.92 2jxwA16 GLN 28 HB2 0.35 0.01 -0.10 -0.04 2.15 2.36 2jxwA16 GLN 28 HB3 0.12 0.02 0.01 -0.04 2.02 2.12 2jxwA16 GLN 28 HG2 0.10 -0.15 0.12 -0.04 2.40 2.44 2jxwA16 GLN 28 HG3 0.18 0.08 0.09 -0.04 2.39 2.70 2jxwA16 GLN 28 HE21 0.31 0.02 -0.21 -0.04 6.97 7.06 2jxwA16 GLN 28 HE22 0.33 -0.02 -0.08 -0.04 7.69 7.87 2jxwA16 TRP 29 H 0.32 0.12 0.20 -0.55 7.97 8.07 2jxwA16 TRP 29 HA 0.03 0.14 0.99 -0.75 4.62 5.02 2jxwA16 TRP 29 HB2 0.04 -0.02 0.05 -0.04 3.23 3.26 2jxwA16 TRP 29 HB3 0.05 0.05 0.16 -0.04 3.23 3.44 2jxwA16 TRP 29 HD1 0.06 -0.02 -0.23 -0.04 7.22 6.98 2jxwA16 TRP 29 HE1 0.00 -0.00 -0.13 -0.04 10.20 10.03 2jxwA16 TRP 29 HE3 0.10 0.05 -0.13 -0.04 7.59 7.57 2jxwA16 TRP 29 HZ2 -0.14 -0.01 -0.06 -0.04 7.44 7.18 2jxwA16 TRP 29 HZ3 0.12 0.02 -0.11 -0.04 7.13 7.12 2jxwA16 TRP 29 HH2 -0.11 -0.06 -0.06 -0.04 7.19 6.91 2jxwA16 GLU 30 H 0.17 0.02 0.10 -0.55 8.60 8.35 2jxwA16 GLU 30 HA 0.17 0.22 0.96 -0.75 4.29 4.90 2jxwA16 GLU 30 HB2 0.06 -0.10 0.06 -0.04 2.09 2.06 2jxwA16 GLU 30 HB3 -0.01 0.11 -0.11 -0.04 1.99 1.94 2jxwA16 GLU 30 HG2 0.12 0.00 -0.15 -0.04 2.34 2.27 2jxwA16 GLU 30 HG3 0.05 -0.01 -0.03 -0.04 2.34 2.31 2jxwA16 LYS 31 H 0.06 0.14 0.10 -0.55 8.42 8.17 2jxwA16 LYS 31 HA -0.93 0.08 0.47 -0.75 4.32 3.18 2jxwA16 LYS 31 HB2 -0.06 -0.03 0.08 -0.04 1.87 1.82 2jxwA16 LYS 31 HB3 -0.15 0.05 0.03 -0.04 1.79 1.68 2jxwA16 LYS 31 HG2 -0.44 0.05 -0.09 -0.04 1.46 0.94 2jxwA16 LYS 31 HG3 -1.18 -0.04 -0.07 -0.04 1.46 0.13 2jxwA16 LYS 31 HD2 0.01 0.00 -0.02 -0.04 1.69 1.64 2jxwA16 LYS 31 HD3 0.18 -0.03 0.03 -0.04 1.68 1.82 2jxwA16 LYS 31 HE2 0.24 -0.02 -0.07 -0.04 2.99 3.10 2jxwA16 LYS 31 HE3 0.16 0.00 -0.03 -0.04 2.99 3.08 2jxwA16 PRO 32 HA -0.28 0.10 0.33 -0.51 4.44 4.07 2jxwA16 PRO 32 HB2 -0.28 0.01 0.04 -0.04 2.28 2.01 2jxwA16 PRO 32 HB3 -0.64 0.03 0.05 -0.04 2.02 1.43 2jxwA16 PRO 32 HG2 -0.34 0.00 -0.20 -0.04 2.03 1.46 2jxwA16 PRO 32 HG3 -1.29 0.01 -0.03 -0.04 2.03 0.68 2jxwA16 PRO 32 HD2 -0.98 0.06 0.06 -0.04 3.68 2.77 2jxwA16 PRO 32 HD3 -1.15 0.21 0.14 -0.04 3.65 2.81 2jxwA16 GLU 33 H -0.12 0.11 0.07 -0.55 8.60 8.12 2jxwA16 GLU 33 HA -0.05 0.09 0.43 -0.75 4.29 4.00 2jxwA16 GLU 33 HB2 -0.03 -0.03 0.22 -0.04 2.09 2.20 2jxwA16 GLU 33 HB3 -0.02 0.06 0.12 -0.04 1.99 2.11 2jxwA16 GLU 33 HG2 -0.02 0.03 0.05 -0.04 2.34 2.36 2jxwA16 GLU 33 HG3 -0.03 0.04 0.03 -0.04 2.34 2.34 2jxwA16 GLY 34 H -0.04 0.35 0.24 -0.55 8.43 8.44 2jxwA16 GLY 34 HA2 -0.00 0.12 0.37 -0.51 4.01 3.99 2jxwA16 GLY 34 HA3 -0.00 0.17 0.83 -0.51 4.01 4.50 2jxwA16 PHE 35 H 0.04 0.27 -0.12 -0.55 8.34 7.98 2jxwA16 PHE 35 HA -0.08 0.05 0.32 -0.75 4.62 4.15 2jxwA16 PHE 35 HB2 -0.34 -0.03 -0.21 -0.04 3.15 2.53 2jxwA16 PHE 35 HB3 -0.23 0.15 0.07 -0.04 3.06 3.00 2jxwA16 PHE 35 HD2 -0.15 -0.01 -0.04 -0.04 7.28 7.03 2jxwA16 PHE 35 HE2 0.12 0.05 -0.21 -0.04 7.38 7.30 2jxwA16 PHE 35 HZ 0.14 -0.10 -0.24 -0.04 7.32 7.07 2jxwA16 GLN 36 H 0.09 0.49 0.31 -0.55 8.47 8.81 2jxwA16 GLN 36 HA -0.18 0.15 0.59 -0.75 4.36 4.17 2jxwA16 GLN 36 HB2 -0.17 -0.03 -0.01 -0.04 2.15 1.89 2jxwA16 GLN 36 HB3 -0.09 -0.02 0.19 -0.04 2.02 2.06 2jxwA16 GLN 36 HG2 -0.80 0.17 -0.28 -0.04 2.40 1.45 2jxwA16 GLN 36 HG3 -0.48 -0.05 -0.05 -0.04 2.39 1.77 2jxwA16 GLN 36 HE21 -0.25 0.01 0.02 -0.04 6.97 6.70 2jxwA16 GLN 36 HE22 -0.12 -0.03 0.02 -0.04 7.69 7.52 2jxwA16 GLY 37 H -0.01 0.25 -0.21 -0.55 8.43 7.91 2jxwA16 GLY 37 HA2 0.01 0.14 0.94 -0.51 4.01 4.59 2jxwA16 GLY 37 HA3 0.01 0.05 0.29 -0.51 4.01 3.85 2jxwA16 ASP 38 H 0.00 0.15 0.03 -0.55 8.40 8.04 2jxwA16 ASP 38 HA 0.00 0.04 0.36 -0.75 4.63 4.28 2jxwA16 ASP 38 HB2 0.01 -0.02 0.07 -0.04 2.71 2.73 2jxwA16 ASP 38 HB3 0.02 0.03 -0.08 -0.04 2.70 2.63 2jxwA16 LEU 39 H 0.00 0.15 0.13 -0.55 8.37 8.12 2jxwA16 LEU 39 HA 0.00 0.10 0.83 -0.75 4.35 4.53 2jxwA16 LEU 39 HB2 -0.00 0.01 0.03 -0.04 1.64 1.64 2jxwA16 LEU 39 HB3 0.00 0.01 0.12 -0.04 1.64 1.73 2jxwA16 LEU 39 HG -0.00 0.13 -0.12 -0.04 1.64 1.60 2jxwA16 LEU 39 HD13 -0.00 -0.03 -0.03 -0.04 0.93 0.83 2jxwA16 LEU 39 HD23 -0.00 0.01 -0.07 -0.04 0.89 0.79 2jxwA16 LYS 40 H 0.00 0.13 0.08 -0.55 8.42 8.08 2jxwA16 LYS 40 HA 0.01 -0.00 0.43 -0.75 4.32 4.00 2jxwA16 LYS 40 HB2 -0.00 -0.00 0.12 -0.04 1.87 1.95 2jxwA16 LYS 40 HB3 -0.00 -0.01 -0.03 -0.04 1.79 1.71 2jxwA16 LYS 40 HG2 0.00 -0.01 -0.04 -0.04 1.46 1.38 2jxwA16 LYS 40 HG3 -0.01 0.01 0.02 -0.04 1.46 1.44 2jxwA16 LYS 40 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.65 2jxwA16 LYS 40 HD3 -0.00 -0.04 0.05 -0.04 1.68 1.65 2jxwA16 LYS 40 HE2 -0.01 -0.04 0.07 -0.04 2.99 2.97 2jxwA16 LYS 40 HE3 -0.01 -0.03 0.01 -0.04 2.99 2.92 2jxwA16 LYS 41 H 0.01 0.04 0.16 -0.55 8.42 8.07 2jxwA16 LYS 41 HA 0.00 0.03 0.33 -0.75 4.32 3.94 2jxwA16 LYS 41 HB2 0.00 -0.06 0.15 -0.04 1.87 1.93 2jxwA16 LYS 41 HB3 0.00 -0.04 -0.14 -0.04 1.79 1.57 2jxwA16 LYS 41 HG2 0.00 0.41 -0.05 -0.04 1.46 1.78 2jxwA16 LYS 41 HG3 0.00 -0.11 0.02 -0.04 1.46 1.33 2jxwA16 LYS 41 HD2 -0.00 -0.01 -0.06 -0.04 1.69 1.58 2jxwA16 LYS 41 HD3 -0.00 -0.04 -0.05 -0.04 1.68 1.54 2jxwA16 LYS 41 HE2 -0.00 0.22 -0.35 -0.04 2.99 2.83 2jxwA16 LYS 41 HE3 -0.00 -0.02 -0.08 -0.04 2.99 2.84 2jxwA16 THR 42 H 0.00 0.08 0.15 -0.55 8.28 7.96 2jxwA16 THR 42 HA 0.00 -0.03 0.33 -0.75 4.39 3.93 2jxwA16 THR 42 HB 0.00 0.21 0.05 -0.04 4.32 4.54 2jxwA16 THR 42 HG23 0.00 -0.02 0.09 -0.04 1.22 1.25 2jxwA16 ALA 43 H 0.00 0.05 -0.39 -0.55 8.40 7.52 2jxwA16 ALA 43 HA 0.00 0.06 0.40 -0.75 4.34 4.05 2jxwA16 ALA 43 HB3 0.00 0.04 -0.05 -0.04 1.41 1.37 2jxwA16 VAL 44 H 0.01 0.13 0.10 -0.55 8.24 7.93 2jxwA16 VAL 44 HA 0.01 0.01 0.41 -0.75 4.13 3.80 2jxwA16 VAL 44 HB 0.01 0.02 0.11 -0.04 2.12 2.21 2jxwA16 VAL 44 HG13 0.01 0.01 -0.02 -0.04 0.97 0.92 2jxwA16 VAL 44 HG23 0.01 0.02 -0.09 -0.04 0.95 0.85 2jxwA16 LYS 45 H 0.01 0.13 0.19 -0.55 8.42 8.19 2jxwA16 LYS 45 HA 0.02 0.14 0.95 -0.75 4.32 4.68 2jxwA16 LYS 45 HB2 0.01 0.08 0.04 -0.04 1.87 1.97 2jxwA16 LYS 45 HB3 0.01 0.00 0.05 -0.04 1.79 1.82 2jxwA16 LYS 45 HG2 0.01 -0.01 0.12 -0.04 1.46 1.53 2jxwA16 LYS 45 HG3 0.01 -0.01 0.18 -0.04 1.46 1.60 2jxwA16 LYS 45 HD2 0.00 -0.01 0.02 -0.04 1.69 1.66 2jxwA16 LYS 45 HD3 0.00 -0.03 0.02 -0.04 1.68 1.64 2jxwA16 LYS 45 HE2 0.00 -0.02 -0.08 -0.04 2.99 2.86 2jxwA16 LYS 45 HE3 0.00 0.08 -0.06 -0.04 2.99 2.97 2jxwA16 THR 46 H 0.04 0.15 0.13 -0.55 8.28 8.06 2jxwA16 THR 46 HA 0.04 0.18 0.73 -0.75 4.39 4.58 2jxwA16 THR 46 HB 0.05 0.07 0.03 -0.04 4.32 4.43 2jxwA16 THR 46 HG23 0.10 -0.01 0.05 -0.04 1.22 1.32 2jxwA16 VAL 47 H 0.10 0.13 0.18 -0.55 8.24 8.09 2jxwA16 VAL 47 HA -0.05 0.14 0.56 -0.75 4.13 4.03 2jxwA16 VAL 47 HB -0.07 0.01 0.10 -0.04 2.12 2.12 2jxwA16 VAL 47 HG13 -0.26 -0.03 0.09 -0.04 0.97 0.73 2jxwA16 VAL 47 HG23 0.00 0.02 0.06 -0.04 0.95 0.99 2jxwA16 TRP 48 H 0.30 0.02 0.01 -0.55 7.97 7.75 2jxwA16 TRP 48 HA 0.01 0.25 0.89 -0.75 4.62 5.02 2jxwA16 TRP 48 HB2 -0.09 0.01 0.06 -0.04 3.23 3.17 2jxwA16 TRP 48 HB3 -0.03 0.03 -0.03 -0.04 3.23 3.17 2jxwA16 TRP 48 HD1 -0.06 -0.07 0.05 -0.04 7.22 7.10 2jxwA16 TRP 48 HE1 -0.05 0.01 -0.01 -0.04 10.20 10.10 2jxwA16 TRP 48 HE3 0.01 -0.02 -0.36 -0.04 7.59 7.17 2jxwA16 TRP 48 HZ2 -0.05 -0.00 -0.02 -0.04 7.44 7.32 2jxwA16 TRP 48 HZ3 -0.07 0.11 -0.13 -0.04 7.13 7.00 2jxwA16 TRP 48 HH2 -0.06 0.03 -0.03 -0.04 7.19 7.08 2jxwA16 VAL 49 H 0.26 0.50 0.36 -0.55 8.24 8.81 2jxwA16 VAL 49 HA 0.12 0.17 0.91 -0.75 4.13 4.57 2jxwA16 VAL 49 HB 0.07 0.04 -0.02 -0.04 2.12 2.17 2jxwA16 VAL 49 HG13 0.10 0.03 0.03 -0.04 0.97 1.09 2jxwA16 VAL 49 HG23 -0.01 0.02 -0.09 -0.04 0.95 0.83 2jxwA16 GLU 50 H 0.07 0.16 0.14 -0.55 8.60 8.43 2jxwA16 GLU 50 HA -0.14 0.16 0.77 -0.75 4.29 4.33 2jxwA16 GLU 50 HB2 0.26 0.01 0.01 -0.04 2.09 2.32 2jxwA16 GLU 50 HB3 0.02 -0.03 0.11 -0.04 1.99 2.05 2jxwA16 GLU 50 HG2 -0.14 0.01 -0.27 -0.04 2.34 1.90 2jxwA16 GLU 50 HG3 -0.27 0.02 -0.07 -0.04 2.34 1.98 2jxwA16 GLY 51 H -0.74 0.76 0.41 -0.55 8.43 8.31 2jxwA16 GLY 51 HA2 -0.32 0.14 0.96 -0.51 4.01 4.28 2jxwA16 GLY 51 HA3 -1.41 0.01 0.30 -0.51 4.01 2.40 2jxwA16 LEU 52 H -0.00 0.17 0.18 -0.55 8.37 8.17 2jxwA16 LEU 52 HA 0.05 0.21 1.04 -0.75 4.35 4.89 2jxwA16 LEU 52 HB2 -0.01 -0.02 0.02 -0.04 1.64 1.59 2jxwA16 LEU 52 HB3 0.04 -0.01 -0.05 -0.04 1.64 1.58 2jxwA16 LEU 52 HG 0.01 0.02 -0.05 -0.04 1.64 1.58 2jxwA16 LEU 52 HD13 -0.02 0.00 -0.10 -0.04 0.93 0.77 2jxwA16 LEU 52 HD23 -0.01 0.01 -0.11 -0.04 0.89 0.74 2jxwA16 SER 53 H 0.20 0.63 0.35 -0.55 8.46 9.10 2jxwA16 SER 53 HA 0.18 0.13 0.95 -0.75 4.49 4.99 2jxwA16 SER 53 HB2 0.40 -0.01 0.01 -0.04 3.95 4.31 2jxwA16 SER 53 HB3 0.51 -0.01 0.15 -0.04 3.93 4.53 2jxwA16 GLU 54 H 0.12 0.11 0.16 -0.55 8.60 8.45 2jxwA16 GLU 54 HA 0.01 0.05 0.33 -0.75 4.29 3.93 2jxwA16 GLU 54 HB2 0.09 -0.00 0.13 -0.04 2.09 2.27 2jxwA16 GLU 54 HB3 0.05 0.04 0.02 -0.04 1.99 2.06 2jxwA16 GLU 54 HG2 0.02 0.01 0.08 -0.04 2.34 2.41 2jxwA16 GLU 54 HG3 0.04 0.01 0.09 -0.04 2.34 2.44 2jxwA16 ASP 55 H -0.06 0.13 0.11 -0.55 8.40 8.03 2jxwA16 ASP 55 HA -0.13 0.01 0.41 -0.75 4.63 4.17 2jxwA16 ASP 55 HB2 -0.01 -0.01 -0.42 -0.04 2.71 2.22 2jxwA16 ASP 55 HB3 -1.01 0.05 0.14 -0.04 2.70 1.84 2jxwA16 GLY 56 H -0.65 0.53 -0.33 -0.55 8.43 7.43 2jxwA16 GLY 56 HA2 -0.18 0.00 0.23 -0.51 4.01 3.54 2jxwA16 GLY 56 HA3 -0.29 0.14 0.79 -0.51 4.01 4.13 2jxwA16 PHE 57 H -0.11 0.43 0.19 -0.55 8.34 8.30 2jxwA16 PHE 57 HA 0.11 0.19 0.98 -0.75 4.62 5.15 2jxwA16 PHE 57 HB2 0.26 -0.07 0.09 -0.04 3.15 3.39 2jxwA16 PHE 57 HB3 0.24 0.05 0.02 -0.04 3.06 3.32 2jxwA16 PHE 57 HD2 0.07 0.03 -0.04 -0.04 7.28 7.30 2jxwA16 PHE 57 HE2 0.01 -0.01 -0.06 -0.04 7.38 7.27 2jxwA16 PHE 57 HZ -0.00 -0.02 -0.06 -0.04 7.32 7.20 2jxwA16 THR 58 H 0.20 0.19 0.14 -0.55 8.28 8.26 2jxwA16 THR 58 HA -0.01 0.26 0.98 -0.75 4.39 4.87 2jxwA16 THR 58 HB -0.04 -0.04 0.12 -0.04 4.32 4.32 2jxwA16 THR 58 HG23 -0.38 0.01 -0.11 -0.04 1.22 0.70 2jxwA16 TYR 59 H -0.19 0.58 0.29 -0.55 8.29 8.42 2jxwA16 TYR 59 HA -0.38 0.18 1.00 -0.75 4.56 4.60 2jxwA16 TYR 59 HB2 -1.23 0.10 0.09 -0.04 3.06 1.99 2jxwA16 TYR 59 HB3 -0.71 -0.03 -0.08 -0.04 2.98 2.12 2jxwA16 TYR 59 HD2 -0.19 0.06 -0.29 -0.04 7.15 6.69 2jxwA16 TYR 59 HE2 -0.06 0.05 -0.20 -0.04 6.85 6.60 2jxwA16 TYR 60 H -0.11 0.54 0.26 -0.55 8.29 8.43 2jxwA16 TYR 60 HA -0.08 0.42 1.15 -0.75 4.56 5.30 2jxwA16 TYR 60 HB2 -0.03 -0.05 0.01 -0.04 3.06 2.94 2jxwA16 TYR 60 HB3 0.21 -0.01 -0.02 -0.04 2.98 3.12 2jxwA16 TYR 60 HD2 -0.04 0.02 -0.40 -0.04 7.15 6.70 2jxwA16 TYR 60 HE2 -0.04 -0.03 -0.17 -0.04 6.85 6.57 2jxwA16 TYR 61 H 0.33 0.45 0.34 -0.55 8.29 8.86 2jxwA16 TYR 61 HA 0.16 0.19 0.98 -0.75 4.56 5.13 2jxwA16 TYR 61 HB2 0.11 0.02 -0.13 -0.04 3.06 3.03 2jxwA16 TYR 61 HB3 0.04 0.00 0.01 -0.04 2.98 2.99 2jxwA16 TYR 61 HD2 -0.02 -0.05 -0.33 -0.04 7.15 6.72 2jxwA16 TYR 61 HE2 -0.04 0.03 -0.22 -0.04 6.85 6.58 2jxwA16 ASN 62 H -0.93 0.30 0.10 -0.55 8.53 7.45 2jxwA16 ASN 62 HA -0.78 0.27 1.03 -0.75 4.76 4.53 2jxwA16 ASN 62 HB2 -2.37 0.13 0.04 -0.04 2.88 0.64 2jxwA16 ASN 62 HB3 -0.83 -0.19 0.21 -0.04 2.79 1.94 2jxwA16 ASN 62 HD21 -0.53 0.03 0.03 -0.04 7.03 6.52 2jxwA16 ASN 62 HD22 -0.45 0.07 0.02 -0.04 7.74 7.34 2jxwA16 THR 63 H -0.26 0.41 0.21 -0.55 8.28 8.10 2jxwA16 THR 63 HA 0.11 0.13 0.47 -0.75 4.39 4.34 2jxwA16 THR 63 HB -0.01 0.04 0.04 -0.04 4.32 4.35 2jxwA16 THR 63 HG23 0.07 0.00 -0.03 -0.04 1.22 1.23 2jxwA16 GLU 64 H -0.30 0.00 -0.11 -0.55 8.60 7.65 2jxwA16 GLU 64 HA -0.11 0.11 0.37 -0.75 4.29 3.91 2jxwA16 GLU 64 HB2 -0.20 0.01 0.11 -0.04 2.09 1.97 2jxwA16 GLU 64 HB3 -0.26 -0.14 0.10 -0.04 1.99 1.65 2jxwA16 GLU 64 HG2 -0.09 0.05 -0.22 -0.04 2.34 2.03 2jxwA16 GLU 64 HG3 -0.08 0.03 0.01 -0.04 2.34 2.26 2jxwA16 THR 65 H -0.25 -0.08 -0.12 -0.55 8.28 7.28 2jxwA16 THR 65 HA -0.08 0.24 0.82 -0.75 4.39 4.62 2jxwA16 THR 65 HB -0.09 -0.01 -0.01 -0.04 4.32 4.16 2jxwA16 THR 65 HG23 -0.17 -0.04 -0.02 -0.04 1.22 0.96 2jxwA16 GLY 66 H -0.32 -0.07 0.02 -0.55 8.43 7.51 2jxwA16 GLY 66 HA2 -0.32 0.14 0.34 -0.51 4.01 3.66 2jxwA16 GLY 66 HA3 -0.02 0.19 0.81 -0.51 4.01 4.48 2jxwA16 GLU 67 H -0.49 0.04 0.19 -0.55 8.60 7.79 2jxwA16 GLU 67 HA -0.08 0.20 0.98 -0.75 4.29 4.64 2jxwA16 GLU 67 HB2 -0.07 -0.00 -0.12 -0.04 2.09 1.86 2jxwA16 GLU 67 HB3 -0.05 -0.05 0.10 -0.04 1.99 1.94 2jxwA16 GLU 67 HG2 0.05 0.17 -0.07 -0.04 2.34 2.46 2jxwA16 GLU 67 HG3 0.02 0.02 0.07 -0.04 2.34 2.41 2jxwA16 SER 68 H 0.03 0.15 0.15 -0.55 8.46 8.25 2jxwA16 SER 68 HA 0.08 0.06 0.67 -0.75 4.49 4.54 2jxwA16 SER 68 HB2 -0.01 0.05 0.07 -0.04 3.95 4.03 2jxwA16 SER 68 HB3 0.19 -0.01 0.10 -0.04 3.93 4.17 2jxwA16 ARG 69 H 0.02 0.80 0.50 -0.55 8.46 9.22 2jxwA16 ARG 69 HA 0.09 0.15 0.90 -0.75 4.34 4.72 2jxwA16 ARG 69 HB2 0.30 0.04 -0.08 -0.04 1.90 2.12 2jxwA16 ARG 69 HB3 0.10 -0.03 0.07 -0.04 1.80 1.90 2jxwA16 ARG 69 HG2 -0.01 -0.00 0.12 -0.04 1.67 1.73 2jxwA16 ARG 69 HG3 0.09 -0.02 0.16 -0.04 1.67 1.86 2jxwA16 ARG 69 HD2 0.13 0.02 -0.03 -0.04 3.22 3.30 2jxwA16 ARG 69 HD3 -0.48 0.02 0.01 -0.04 3.22 2.72 2jxwA16 TRP 70 H 0.24 0.18 0.14 -0.55 7.97 7.99 2jxwA16 TRP 70 HA 0.13 0.21 0.96 -0.75 4.62 5.16 2jxwA16 TRP 70 HB2 0.04 -0.00 0.09 -0.04 3.23 3.31 2jxwA16 TRP 70 HB3 0.04 0.03 0.20 -0.04 3.23 3.46 2jxwA16 TRP 70 HD1 0.05 0.01 -0.13 -0.04 7.22 7.11 2jxwA16 TRP 70 HE1 0.03 0.00 -0.12 -0.04 10.20 10.07 2jxwA16 TRP 70 HE3 0.07 0.05 -0.07 -0.04 7.59 7.60 2jxwA16 TRP 70 HZ2 -0.06 -0.01 -0.06 -0.04 7.44 7.27 2jxwA16 TRP 70 HZ3 0.09 -0.01 -0.14 -0.04 7.13 7.03 2jxwA16 TRP 70 HH2 -0.10 -0.02 -0.06 -0.04 7.19 6.97 2jxwA16 GLU 71 H 0.15 0.15 -0.05 -0.55 8.60 8.31 2jxwA16 GLU 71 HA 0.15 0.14 0.67 -0.75 4.29 4.50 2jxwA16 GLU 71 HB2 0.05 -0.09 -0.04 -0.04 2.09 1.97 2jxwA16 GLU 71 HB3 0.01 0.07 -0.09 -0.04 1.99 1.94 2jxwA16 GLU 71 HG2 0.09 0.07 0.12 -0.04 2.34 2.58 2jxwA16 GLU 71 HG3 0.13 -0.01 -0.33 -0.04 2.34 2.09 2jxwA16 LYS 72 H 0.07 0.14 0.06 -0.55 8.42 8.14 2jxwA16 LYS 72 HA -0.53 0.08 0.34 -0.75 4.32 3.45 2jxwA16 LYS 72 HB2 0.00 -0.05 0.13 -0.04 1.87 1.91 2jxwA16 LYS 72 HB3 -0.14 0.04 -0.02 -0.04 1.79 1.63 2jxwA16 LYS 72 HG2 -0.32 0.11 -0.06 -0.04 1.46 1.15 2jxwA16 LYS 72 HG3 -0.00 -0.04 -0.03 -0.04 1.46 1.35 2jxwA16 LYS 72 HD2 0.03 -0.03 -0.01 -0.04 1.69 1.64 2jxwA16 LYS 72 HD3 -0.06 0.02 -0.05 -0.04 1.68 1.56 2jxwA16 LYS 72 HE2 0.01 0.00 -0.04 -0.04 2.99 2.92 2jxwA16 LYS 72 HE3 0.05 0.01 -0.06 -0.04 2.99 2.95 2jxwA16 PRO 73 HA -0.35 -0.01 0.50 -0.51 4.44 4.07 2jxwA16 PRO 73 HB2 -0.87 -0.02 0.08 -0.04 2.28 1.43 2jxwA16 PRO 73 HB3 -0.94 0.01 0.10 -0.04 2.02 1.15 2jxwA16 PRO 73 HG2 -1.17 0.01 0.16 -0.04 2.03 0.99 2jxwA16 PRO 73 HG3 -2.11 -0.03 0.07 -0.04 2.03 -0.08 2jxwA16 PRO 73 HD2 -0.99 0.05 0.15 -0.04 3.68 2.86 2jxwA16 PRO 73 HD3 -0.72 0.26 0.26 -0.04 3.65 3.42 2jxwA16 ASP 74 H -0.19 0.13 0.16 -0.55 8.40 7.96 2jxwA16 ASP 74 HA -0.11 -0.04 0.34 -0.75 4.63 4.07 2jxwA16 ASP 74 HB2 -0.12 -0.05 -0.15 -0.04 2.71 2.35 2jxwA16 ASP 74 HB3 -0.15 0.26 0.09 -0.04 2.70 2.86 2jxwA16 ASP 75 H -0.07 0.05 0.03 -0.55 8.40 7.86 2jxwA16 ASP 75 HA -0.09 0.28 0.61 -0.75 4.63 4.67 2jxwA16 ASP 75 HB2 -0.07 -0.02 -0.22 -0.04 2.71 2.37 2jxwA16 ASP 75 HB3 -0.05 0.00 0.03 -0.04 2.70 2.64