============================================================================= 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 1.040 111.476 0.285 -0.708 -99.200 -91.000 TRP6 7 1.020 112.005 -1.652 0.532 -99.200 -91.000 TYR 16 0.840 101.470 -3.406 14.846 -99.200 -91.000 HIS 17 0.900 100.607 2.650 7.986 -99.200 -91.000 TYR 18 0.840 102.154 -5.098 4.446 -99.200 -91.000 TYR 19 0.840 106.481 1.250 4.747 -99.200 -91.000 TYR 20 0.840 107.169 -7.277 -2.309 -99.200 -91.000 TRP 29 1.040 107.084 -6.565 9.020 -99.200 -91.000 TRP6 29 1.020 104.751 -6.569 9.370 -99.200 -91.000 PHE 35 1.000 106.788 4.501 1.139 -99.200 -91.000 TRP 48 1.040 129.225 1.822 -3.193 -99.200 -91.000 TRP6 48 1.020 131.054 1.500 -1.736 -99.200 -91.000 PHE 57 1.000 126.102 -1.193 15.029 -99.200 -91.000 TYR 59 0.840 128.351 -5.857 5.759 -99.200 -91.000 TYR 60 0.840 125.442 0.882 3.151 -99.200 -91.000 TYR 61 0.840 133.494 -5.743 -0.828 -99.200 -91.000 TRP 70 1.040 132.133 -0.769 8.573 -99.200 -91.000 TRP6 70 1.020 130.615 -2.282 9.561 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxwA5 ASP 1 HA -0.01 -0.01 0.17 -0.75 4.63 4.02 2jxwA5 ASP 1 HB2 -0.01 -0.02 0.10 -0.04 2.71 2.74 2jxwA5 ASP 1 HB3 -0.01 -0.04 0.06 -0.04 2.70 2.67 2jxwA5 PRO 2 HA -0.01 0.09 0.45 -0.51 4.44 4.46 2jxwA5 PRO 2 HB2 -0.02 0.05 0.23 -0.04 2.28 2.51 2jxwA5 PRO 2 HB3 -0.01 0.04 0.18 -0.04 2.02 2.19 2jxwA5 PRO 2 HG2 -0.01 0.07 0.14 -0.04 2.03 2.19 2jxwA5 PRO 2 HG3 -0.01 -0.03 0.11 -0.04 2.03 2.06 2jxwA5 PRO 2 HD2 -0.01 0.02 0.12 -0.04 3.68 3.77 2jxwA5 PRO 2 HD3 -0.01 0.13 0.14 -0.04 3.65 3.87 2jxwA5 SER 3 H -0.00 0.57 0.31 -0.55 8.46 8.79 2jxwA5 SER 3 HA -0.00 0.28 0.74 -0.75 4.49 4.75 2jxwA5 SER 3 HB2 -0.00 0.04 -0.35 -0.04 3.95 3.59 2jxwA5 SER 3 HB3 -0.00 -0.04 -0.04 -0.04 3.93 3.81 2jxwA5 LYS 4 H 0.01 0.15 0.15 -0.55 8.42 8.18 2jxwA5 LYS 4 HA 0.02 -0.08 0.43 -0.75 4.32 3.94 2jxwA5 LYS 4 HB2 0.02 -0.01 -0.04 -0.04 1.87 1.80 2jxwA5 LYS 4 HB3 0.03 0.24 0.26 -0.04 1.79 2.28 2jxwA5 LYS 4 HG2 0.03 -0.08 0.03 -0.04 1.46 1.40 2jxwA5 LYS 4 HG3 0.03 -0.04 -0.02 -0.04 1.46 1.38 2jxwA5 LYS 4 HD2 0.05 0.10 0.05 -0.04 1.69 1.85 2jxwA5 LYS 4 HD3 0.11 -0.05 -0.24 -0.04 1.68 1.46 2jxwA5 LYS 4 HE2 0.04 -0.04 -0.03 -0.04 2.99 2.92 2jxwA5 LYS 4 HE3 0.07 0.03 -0.02 -0.04 2.99 3.02 2jxwA5 GLY 5 H 0.05 0.07 -0.04 -0.55 8.43 7.96 2jxwA5 GLY 5 HA2 0.36 -0.01 0.33 -0.51 4.01 4.18 2jxwA5 GLY 5 HA3 0.19 0.18 0.33 -0.51 4.01 4.19 2jxwA5 ARG 6 H -0.04 0.11 0.07 -0.55 8.46 8.06 2jxwA5 ARG 6 HA -0.01 0.25 0.86 -0.75 4.34 4.68 2jxwA5 ARG 6 HB2 -0.20 -0.13 0.29 -0.04 1.90 1.82 2jxwA5 ARG 6 HB3 -0.10 0.05 0.15 -0.04 1.80 1.86 2jxwA5 ARG 6 HG2 -0.03 -0.12 -0.10 -0.04 1.67 1.38 2jxwA5 ARG 6 HG3 -0.07 0.00 0.06 -0.04 1.67 1.62 2jxwA5 ARG 6 HD2 -0.04 0.01 -0.00 -0.04 3.22 3.16 2jxwA5 ARG 6 HD3 -0.04 0.03 0.01 -0.04 3.22 3.18 2jxwA5 TRP 7 H 0.23 0.44 0.01 -0.55 7.97 8.10 2jxwA5 TRP 7 HA 0.10 0.40 1.12 -0.75 4.62 5.49 2jxwA5 TRP 7 HB2 0.37 0.04 -0.02 -0.04 3.23 3.58 2jxwA5 TRP 7 HB3 0.26 -0.01 -0.03 -0.04 3.23 3.41 2jxwA5 TRP 7 HD1 0.02 0.01 -0.37 -0.04 7.22 6.85 2jxwA5 TRP 7 HE1 0.00 0.03 -0.08 -0.04 10.20 10.11 2jxwA5 TRP 7 HE3 0.09 -0.03 -0.41 -0.04 7.59 7.21 2jxwA5 TRP 7 HZ2 -0.01 0.02 -0.05 -0.04 7.44 7.36 2jxwA5 TRP 7 HZ3 0.00 0.05 -0.17 -0.04 7.13 6.98 2jxwA5 TRP 7 HH2 -0.01 0.02 -0.08 -0.04 7.19 7.08 2jxwA5 VAL 8 H 0.38 0.38 0.34 -0.55 8.24 8.78 2jxwA5 VAL 8 HA 0.25 0.18 0.95 -0.75 4.13 4.76 2jxwA5 VAL 8 HB 0.12 -0.02 -0.00 -0.04 2.12 2.17 2jxwA5 VAL 8 HG13 0.06 0.04 0.02 -0.04 0.97 1.05 2jxwA5 VAL 8 HG23 0.14 0.03 -0.09 -0.04 0.95 0.99 2jxwA5 GLU 9 H 0.26 0.14 0.17 -0.55 8.60 8.63 2jxwA5 GLU 9 HA -0.04 0.21 0.77 -0.75 4.29 4.48 2jxwA5 GLU 9 HB2 0.51 -0.01 0.03 -0.04 2.09 2.58 2jxwA5 GLU 9 HB3 0.15 -0.02 0.09 -0.04 1.99 2.16 2jxwA5 GLU 9 HG2 -0.11 -0.00 -0.19 -0.04 2.34 2.00 2jxwA5 GLU 9 HG3 -0.16 0.03 -0.03 -0.04 2.34 2.14 2jxwA5 GLY 10 H -0.74 0.63 0.37 -0.55 8.43 8.14 2jxwA5 GLY 10 HA2 -0.33 0.12 0.91 -0.51 4.01 4.20 2jxwA5 GLY 10 HA3 -1.20 0.03 0.27 -0.51 4.01 2.60 2jxwA5 ILE 11 H -0.09 0.13 0.18 -0.55 8.25 7.91 2jxwA5 ILE 11 HA -0.20 0.25 0.88 -0.75 4.18 4.36 2jxwA5 ILE 11 HB -0.02 -0.03 0.06 -0.04 1.89 1.85 2jxwA5 ILE 11 HG12 -0.15 -0.05 -0.01 -0.04 1.49 1.25 2jxwA5 ILE 11 HG13 -0.09 0.01 -0.02 -0.04 1.21 1.07 2jxwA5 ILE 11 HG23 -0.04 0.03 -0.05 -0.04 0.93 0.83 2jxwA5 ILE 11 HD13 -0.47 0.01 -0.17 -0.04 0.88 0.22 2jxwA5 THR 12 H 0.12 0.44 0.35 -0.55 8.28 8.64 2jxwA5 THR 12 HA 0.14 0.16 0.90 -0.75 4.39 4.84 2jxwA5 THR 12 HB 0.47 0.02 0.03 -0.04 4.32 4.80 2jxwA5 THR 12 HG23 0.23 -0.01 0.04 -0.04 1.22 1.44 2jxwA5 SER 13 H 0.14 0.12 0.15 -0.55 8.46 8.33 2jxwA5 SER 13 HA 0.07 0.05 0.35 -0.75 4.49 4.21 2jxwA5 SER 13 HB2 0.09 0.01 0.17 -0.04 3.95 4.18 2jxwA5 SER 13 HB3 0.11 0.04 -0.03 -0.04 3.93 4.01 2jxwA5 GLU 14 H 0.03 0.13 0.12 -0.55 8.60 8.33 2jxwA5 GLU 14 HA -0.03 0.02 0.42 -0.75 4.29 3.94 2jxwA5 GLU 14 HB2 0.10 -0.07 -0.30 -0.04 2.09 1.77 2jxwA5 GLU 14 HB3 -0.33 0.09 0.29 -0.04 1.99 1.99 2jxwA5 GLU 14 HG2 -0.03 -0.03 0.05 -0.04 2.34 2.29 2jxwA5 GLU 14 HG3 0.04 -0.01 -0.02 -0.04 2.34 2.31 2jxwA5 GLY 15 H -0.16 0.47 -0.30 -0.55 8.43 7.90 2jxwA5 GLY 15 HA2 -0.02 0.02 0.25 -0.51 4.01 3.75 2jxwA5 GLY 15 HA3 -0.14 0.13 0.77 -0.51 4.01 4.27 2jxwA5 TYR 16 H 0.13 0.26 0.16 -0.55 8.29 8.29 2jxwA5 TYR 16 HA 0.20 0.20 0.95 -0.75 4.56 5.16 2jxwA5 TYR 16 HB2 0.34 -0.06 0.05 -0.04 3.06 3.35 2jxwA5 TYR 16 HB3 0.35 0.06 0.02 -0.04 2.98 3.37 2jxwA5 TYR 16 HD2 0.10 0.08 0.02 -0.04 7.15 7.31 2jxwA5 TYR 16 HE2 0.01 -0.01 -0.04 -0.04 6.85 6.77 2jxwA5 HIS 17 H 0.37 0.20 0.17 -0.55 8.41 8.61 2jxwA5 HIS 17 HA -0.07 0.33 1.09 -0.75 4.63 5.22 2jxwA5 HIS 17 HB2 -0.05 -0.02 0.16 -0.04 3.26 3.31 2jxwA5 HIS 17 HB3 -0.37 -0.00 -0.03 -0.04 3.20 2.76 2jxwA5 HIS 17 HD2 0.02 -0.06 -0.50 -0.04 6.97 6.39 2jxwA5 HIS 17 HE1 0.00 -0.01 -0.07 -0.04 7.75 7.63 2jxwA5 TYR 18 H -0.31 0.61 0.29 -0.55 8.29 8.33 2jxwA5 TYR 18 HA -0.50 0.14 0.97 -0.75 4.56 4.42 2jxwA5 TYR 18 HB2 -1.36 0.19 0.13 -0.04 3.06 1.98 2jxwA5 TYR 18 HB3 -1.32 -0.06 -0.07 -0.04 2.98 1.48 2jxwA5 TYR 18 HD2 -0.32 0.06 -0.29 -0.04 7.15 6.56 2jxwA5 TYR 18 HE2 -0.13 0.11 -0.23 -0.04 6.85 6.56 2jxwA5 TYR 19 H -0.12 0.51 0.14 -0.55 8.29 8.28 2jxwA5 TYR 19 HA -0.06 0.51 1.11 -0.75 4.56 5.36 2jxwA5 TYR 19 HB2 0.04 -0.07 -0.10 -0.04 3.06 2.89 2jxwA5 TYR 19 HB3 0.28 -0.02 -0.04 -0.04 2.98 3.16 2jxwA5 TYR 19 HD2 -0.15 -0.01 -0.47 -0.04 7.15 6.48 2jxwA5 TYR 19 HE2 -0.38 -0.05 -0.19 -0.04 6.85 6.19 2jxwA5 TYR 20 H 0.41 0.35 0.34 -0.55 8.29 8.84 2jxwA5 TYR 20 HA 0.19 0.21 1.11 -0.75 4.56 5.32 2jxwA5 TYR 20 HB2 0.11 0.04 -0.09 -0.04 3.06 3.08 2jxwA5 TYR 20 HB3 0.06 -0.02 0.05 -0.04 2.98 3.02 2jxwA5 TYR 20 HD2 0.00 -0.05 -0.27 -0.04 7.15 6.79 2jxwA5 TYR 20 HE2 -0.03 -0.01 -0.25 -0.04 6.85 6.52 2jxwA5 ASP 21 H -1.02 0.50 0.27 -0.55 8.40 7.60 2jxwA5 ASP 21 HA -0.94 0.35 1.14 -0.75 4.63 4.43 2jxwA5 ASP 21 HB2 -2.54 0.10 0.02 -0.04 2.71 0.26 2jxwA5 ASP 21 HB3 -0.83 -0.16 0.24 -0.04 2.70 1.91 2jxwA5 LEU 22 H -0.38 0.37 0.26 -0.55 8.37 8.07 2jxwA5 LEU 22 HA -0.02 0.17 0.60 -0.75 4.35 4.35 2jxwA5 LEU 22 HB2 -0.01 0.06 0.01 -0.04 1.64 1.66 2jxwA5 LEU 22 HB3 0.09 0.02 0.04 -0.04 1.64 1.75 2jxwA5 LEU 22 HG -0.16 -0.15 0.19 -0.04 1.64 1.47 2jxwA5 LEU 22 HD13 -0.04 0.01 -0.02 -0.04 0.93 0.83 2jxwA5 LEU 22 HD23 -0.04 0.03 0.01 -0.04 0.89 0.84 2jxwA5 ILE 23 H -0.30 0.03 0.07 -0.55 8.25 7.50 2jxwA5 ILE 23 HA -0.10 0.12 0.41 -0.75 4.18 3.86 2jxwA5 ILE 23 HB -0.21 -0.10 0.13 -0.04 1.89 1.68 2jxwA5 ILE 23 HG12 -0.09 0.05 0.08 -0.04 1.49 1.48 2jxwA5 ILE 23 HG13 -0.16 -0.05 0.14 -0.04 1.21 1.10 2jxwA5 ILE 23 HG23 -0.07 0.02 -0.03 -0.04 0.93 0.82 2jxwA5 ILE 23 HD13 -0.20 0.02 0.11 -0.04 0.88 0.77 2jxwA5 SER 24 H -0.28 -0.07 -0.12 -0.55 8.46 7.45 2jxwA5 SER 24 HA -0.08 0.19 0.62 -0.75 4.49 4.47 2jxwA5 SER 24 HB2 -0.18 -0.10 0.03 -0.04 3.95 3.67 2jxwA5 SER 24 HB3 -0.06 0.07 -0.04 -0.04 3.93 3.86 2jxwA5 GLY 25 H -0.35 -0.08 -0.18 -0.55 8.43 7.28 2jxwA5 GLY 25 HA2 -0.24 0.16 0.37 -0.51 4.01 3.79 2jxwA5 GLY 25 HA3 -0.05 0.17 0.70 -0.51 4.01 4.32 2jxwA5 ALA 26 H -0.44 0.07 0.22 -0.55 8.40 7.71 2jxwA5 ALA 26 HA 0.01 0.21 0.89 -0.75 4.34 4.70 2jxwA5 ALA 26 HB3 0.02 0.01 -0.09 -0.04 1.41 1.31 2jxwA5 SER 27 H 0.12 0.18 0.17 -0.55 8.46 8.38 2jxwA5 SER 27 HA 0.21 0.11 0.93 -0.75 4.49 4.99 2jxwA5 SER 27 HB2 0.12 0.00 0.04 -0.04 3.95 4.07 2jxwA5 SER 27 HB3 0.11 0.05 0.06 -0.04 3.93 4.11 2jxwA5 GLN 28 H 0.20 0.94 0.50 -0.55 8.47 9.56 2jxwA5 GLN 28 HA 0.22 0.18 0.94 -0.75 4.36 4.94 2jxwA5 GLN 28 HB2 0.43 0.00 -0.07 -0.04 2.15 2.48 2jxwA5 GLN 28 HB3 0.17 -0.01 -0.00 -0.04 2.02 2.14 2jxwA5 GLN 28 HG2 -0.02 0.15 0.09 -0.04 2.40 2.58 2jxwA5 GLN 28 HG3 0.16 -0.11 0.18 -0.04 2.39 2.58 2jxwA5 GLN 28 HE21 -0.15 0.06 -0.01 -0.04 6.97 6.83 2jxwA5 GLN 28 HE22 0.11 -0.01 -0.05 -0.04 7.69 7.70 2jxwA5 TRP 29 H 0.31 0.14 0.19 -0.55 7.97 8.06 2jxwA5 TRP 29 HA 0.11 0.16 0.97 -0.75 4.62 5.11 2jxwA5 TRP 29 HB2 0.03 -0.00 0.04 -0.04 3.23 3.26 2jxwA5 TRP 29 HB3 0.02 0.03 0.15 -0.04 3.23 3.39 2jxwA5 TRP 29 HD1 0.05 0.00 -0.18 -0.04 7.22 7.05 2jxwA5 TRP 29 HE1 0.00 0.01 -0.12 -0.04 10.20 10.05 2jxwA5 TRP 29 HE3 0.04 0.03 -0.10 -0.04 7.59 7.52 2jxwA5 TRP 29 HZ2 -0.12 -0.00 -0.06 -0.04 7.44 7.22 2jxwA5 TRP 29 HZ3 0.05 -0.04 -0.13 -0.04 7.13 6.97 2jxwA5 TRP 29 HH2 -0.13 -0.03 -0.05 -0.04 7.19 6.93 2jxwA5 GLU 30 H 0.19 0.04 0.09 -0.55 8.60 8.37 2jxwA5 GLU 30 HA 0.17 0.21 0.91 -0.75 4.29 4.82 2jxwA5 GLU 30 HB2 0.04 -0.05 0.03 -0.04 2.09 2.06 2jxwA5 GLU 30 HB3 0.02 0.09 -0.05 -0.04 1.99 2.02 2jxwA5 GLU 30 HG2 0.06 0.04 -0.05 -0.04 2.34 2.35 2jxwA5 GLU 30 HG3 0.14 0.19 -0.32 -0.04 2.34 2.31 2jxwA5 LYS 31 H 0.08 0.16 0.06 -0.55 8.42 8.17 2jxwA5 LYS 31 HA -1.04 0.04 0.36 -0.75 4.32 2.93 2jxwA5 LYS 31 HB2 -0.18 -0.02 0.09 -0.04 1.87 1.73 2jxwA5 LYS 31 HB3 -0.24 0.02 0.10 -0.04 1.79 1.64 2jxwA5 LYS 31 HG2 -0.71 0.07 -0.10 -0.04 1.46 0.68 2jxwA5 LYS 31 HG3 -1.55 -0.04 -0.05 -0.04 1.46 -0.23 2jxwA5 LYS 31 HD2 -0.17 -0.00 -0.03 -0.04 1.69 1.45 2jxwA5 LYS 31 HD3 -0.14 0.03 -0.07 -0.04 1.68 1.45 2jxwA5 LYS 31 HE2 -0.03 0.00 -0.02 -0.04 2.99 2.90 2jxwA5 LYS 31 HE3 -0.36 -0.02 -0.05 -0.04 2.99 2.51 2jxwA5 PRO 32 HA -0.26 0.07 0.30 -0.51 4.44 4.04 2jxwA5 PRO 32 HB2 -0.46 -0.04 -0.13 -0.04 2.28 1.61 2jxwA5 PRO 32 HB3 -0.40 0.03 0.07 -0.04 2.02 1.68 2jxwA5 PRO 32 HG2 -2.07 -0.02 0.00 -0.04 2.03 -0.10 2jxwA5 PRO 32 HG3 -1.06 0.07 0.07 -0.04 2.03 1.06 2jxwA5 PRO 32 HD2 -0.86 0.02 0.11 -0.04 3.68 2.91 2jxwA5 PRO 32 HD3 -0.82 0.26 0.27 -0.04 3.65 3.32 2jxwA5 GLU 33 H -0.12 0.12 0.09 -0.55 8.60 8.14 2jxwA5 GLU 33 HA -0.06 0.09 0.45 -0.75 4.29 4.02 2jxwA5 GLU 33 HB2 -0.04 -0.05 0.19 -0.04 2.09 2.16 2jxwA5 GLU 33 HB3 -0.03 0.06 0.21 -0.04 1.99 2.19 2jxwA5 GLU 33 HG2 -0.03 0.02 0.04 -0.04 2.34 2.33 2jxwA5 GLU 33 HG3 -0.01 -0.02 0.05 -0.04 2.34 2.32 2jxwA5 GLY 34 H -0.05 0.37 0.16 -0.55 8.43 8.36 2jxwA5 GLY 34 HA2 -0.00 0.04 0.29 -0.51 4.01 3.82 2jxwA5 GLY 34 HA3 -0.01 0.25 0.72 -0.51 4.01 4.46 2jxwA5 PHE 35 H -0.03 0.16 -0.34 -0.55 8.34 7.58 2jxwA5 PHE 35 HA -0.21 -0.05 0.27 -0.75 4.62 3.87 2jxwA5 PHE 35 HB2 -0.33 0.02 -0.17 -0.04 3.15 2.62 2jxwA5 PHE 35 HB3 -0.13 0.19 0.15 -0.04 3.06 3.23 2jxwA5 PHE 35 HD2 -0.13 -0.01 -0.04 -0.04 7.28 7.06 2jxwA5 PHE 35 HE2 0.15 -0.06 -0.28 -0.04 7.38 7.16 2jxwA5 PHE 35 HZ 0.19 -0.10 -0.11 -0.04 7.32 7.25 2jxwA5 GLN 36 H -0.00 0.62 0.26 -0.55 8.47 8.80 2jxwA5 GLN 36 HA -0.33 0.04 0.63 -0.75 4.36 3.95 2jxwA5 GLN 36 HB2 -0.04 0.09 0.23 -0.04 2.15 2.39 2jxwA5 GLN 36 HB3 -0.08 -0.01 0.10 -0.04 2.02 1.99 2jxwA5 GLN 36 HG2 -0.17 -0.03 0.04 -0.04 2.40 2.20 2jxwA5 GLN 36 HG3 -0.47 -0.02 -0.00 -0.04 2.39 1.85 2jxwA5 GLN 36 HE21 -0.02 0.01 0.03 -0.04 6.97 6.95 2jxwA5 GLN 36 HE22 0.03 -0.01 0.03 -0.04 7.69 7.69 2jxwA5 GLY 37 H -0.09 0.34 0.07 -0.55 8.43 8.21 2jxwA5 GLY 37 HA2 -0.02 0.24 0.54 -0.51 4.01 4.26 2jxwA5 GLY 37 HA3 -0.00 -0.08 -0.14 -0.51 4.01 3.28 2jxwA5 ASP 38 H -0.05 0.04 -0.22 -0.55 8.40 7.63 2jxwA5 ASP 38 HA -0.03 0.09 0.61 -0.75 4.63 4.55 2jxwA5 ASP 38 HB2 -0.06 -0.02 0.06 -0.04 2.71 2.65 2jxwA5 ASP 38 HB3 -0.03 0.05 -0.01 -0.04 2.70 2.66 2jxwA5 LEU 39 H -0.02 -0.01 0.05 -0.55 8.37 7.85 2jxwA5 LEU 39 HA -0.01 -0.12 0.40 -0.75 4.35 3.86 2jxwA5 LEU 39 HB2 -0.02 -0.02 -0.44 -0.04 1.64 1.12 2jxwA5 LEU 39 HB3 -0.01 0.11 0.23 -0.04 1.64 1.92 2jxwA5 LEU 39 HG -0.01 -0.07 0.04 -0.04 1.64 1.56 2jxwA5 LEU 39 HD13 -0.01 -0.00 -0.03 -0.04 0.93 0.85 2jxwA5 LEU 39 HD23 -0.01 0.01 -0.04 -0.04 0.89 0.81 2jxwA5 LYS 40 H -0.01 -0.02 0.05 -0.55 8.42 7.89 2jxwA5 LYS 40 HA -0.01 -0.08 0.39 -0.75 4.32 3.87 2jxwA5 LYS 40 HB2 -0.01 -0.07 -0.27 -0.04 1.87 1.48 2jxwA5 LYS 40 HB3 -0.01 0.23 0.23 -0.04 1.79 2.21 2jxwA5 LYS 40 HG2 -0.00 0.01 -0.14 -0.04 1.46 1.29 2jxwA5 LYS 40 HG3 -0.00 -0.05 0.02 -0.04 1.46 1.38 2jxwA5 LYS 40 HD2 -0.00 -0.03 -0.02 -0.04 1.69 1.59 2jxwA5 LYS 40 HD3 -0.00 0.01 -0.05 -0.04 1.68 1.59 2jxwA5 LYS 40 HE2 -0.00 0.03 -0.07 -0.04 2.99 2.91 2jxwA5 LYS 40 HE3 -0.00 -0.02 -0.04 -0.04 2.99 2.89 2jxwA5 LYS 41 H -0.01 0.11 0.10 -0.55 8.42 8.08 2jxwA5 LYS 41 HA -0.00 0.21 0.89 -0.75 4.32 4.66 2jxwA5 LYS 41 HB2 -0.00 0.01 -0.09 -0.04 1.87 1.74 2jxwA5 LYS 41 HB3 -0.01 -0.00 -0.06 -0.04 1.79 1.67 2jxwA5 LYS 41 HG2 -0.00 -0.02 0.16 -0.04 1.46 1.56 2jxwA5 LYS 41 HG3 -0.00 0.04 -0.07 -0.04 1.46 1.38 2jxwA5 LYS 41 HD2 -0.01 0.03 -0.01 -0.04 1.69 1.66 2jxwA5 LYS 41 HD3 -0.01 0.00 -0.03 -0.04 1.68 1.60 2jxwA5 LYS 41 HE2 -0.01 0.02 0.08 -0.04 2.99 3.04 2jxwA5 LYS 41 HE3 -0.01 0.03 0.02 -0.04 2.99 2.99 2jxwA5 THR 42 H -0.00 0.06 0.10 -0.55 8.28 7.89 2jxwA5 THR 42 HA 0.00 0.21 0.87 -0.75 4.39 4.72 2jxwA5 THR 42 HB -0.00 -0.02 0.03 -0.04 4.32 4.29 2jxwA5 THR 42 HG23 0.00 0.00 -0.07 -0.04 1.22 1.11 2jxwA5 ALA 43 H 0.00 0.05 0.10 -0.55 8.40 8.00 2jxwA5 ALA 43 HA 0.01 0.16 0.60 -0.75 4.34 4.35 2jxwA5 ALA 43 HB3 0.01 0.01 0.03 -0.04 1.41 1.41 2jxwA5 VAL 44 H 0.01 0.37 0.13 -0.55 8.24 8.20 2jxwA5 VAL 44 HA 0.00 0.07 0.88 -0.75 4.13 4.33 2jxwA5 VAL 44 HB 0.00 0.07 0.02 -0.04 2.12 2.17 2jxwA5 VAL 44 HG13 -0.00 -0.02 -0.06 -0.04 0.97 0.84 2jxwA5 VAL 44 HG23 -0.00 -0.01 -0.40 -0.04 0.95 0.49 2jxwA5 LYS 45 H 0.00 0.08 0.07 -0.55 8.42 8.02 2jxwA5 LYS 45 HA 0.01 -0.01 0.39 -0.75 4.32 3.95 2jxwA5 LYS 45 HB2 0.00 -0.07 -0.30 -0.04 1.87 1.46 2jxwA5 LYS 45 HB3 0.00 0.08 0.26 -0.04 1.79 2.10 2jxwA5 LYS 45 HG2 -0.00 0.06 0.02 -0.04 1.46 1.49 2jxwA5 LYS 45 HG3 -0.00 -0.04 0.01 -0.04 1.46 1.39 2jxwA5 LYS 45 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.62 2jxwA5 LYS 45 HD3 -0.00 0.00 -0.00 -0.04 1.68 1.64 2jxwA5 LYS 45 HE2 -0.01 -0.03 -0.03 -0.04 2.99 2.88 2jxwA5 LYS 45 HE3 -0.00 0.07 -0.12 -0.04 2.99 2.90 2jxwA5 THR 46 H 0.02 0.03 0.05 -0.55 8.28 7.84 2jxwA5 THR 46 HA 0.06 0.10 0.48 -0.75 4.39 4.27 2jxwA5 THR 46 HB 0.07 0.15 -0.05 -0.04 4.32 4.46 2jxwA5 THR 46 HG23 0.10 0.01 0.04 -0.04 1.22 1.32 2jxwA5 VAL 47 H 0.12 0.06 0.19 -0.55 8.24 8.06 2jxwA5 VAL 47 HA -0.03 0.22 0.79 -0.75 4.13 4.36 2jxwA5 VAL 47 HB -0.15 -0.03 0.09 -0.04 2.12 1.99 2jxwA5 VAL 47 HG13 -0.19 -0.04 0.08 -0.04 0.97 0.78 2jxwA5 VAL 47 HG23 -0.01 0.04 -0.01 -0.04 0.95 0.93 2jxwA5 TRP 48 H 0.30 -0.06 0.10 -0.55 7.97 7.76 2jxwA5 TRP 48 HA 0.03 0.25 0.71 -0.75 4.62 4.85 2jxwA5 TRP 48 HB2 -0.08 -0.04 0.06 -0.04 3.23 3.13 2jxwA5 TRP 48 HB3 -0.01 0.08 -0.03 -0.04 3.23 3.23 2jxwA5 TRP 48 HD1 -0.04 -0.08 0.05 -0.04 7.22 7.11 2jxwA5 TRP 48 HE1 -0.03 0.03 -0.02 -0.04 10.20 10.13 2jxwA5 TRP 48 HE3 0.06 -0.02 -0.55 -0.04 7.59 7.04 2jxwA5 TRP 48 HZ2 -0.03 0.02 -0.04 -0.04 7.44 7.35 2jxwA5 TRP 48 HZ3 -0.05 0.13 -0.15 -0.04 7.13 7.02 2jxwA5 TRP 48 HH2 -0.05 0.03 -0.07 -0.04 7.19 7.06 2jxwA5 VAL 49 H 0.29 0.49 0.40 -0.55 8.24 8.86 2jxwA5 VAL 49 HA 0.11 0.17 0.77 -0.75 4.13 4.43 2jxwA5 VAL 49 HB 0.12 -0.11 0.07 -0.04 2.12 2.17 2jxwA5 VAL 49 HG13 0.01 0.02 -0.02 -0.04 0.97 0.94 2jxwA5 VAL 49 HG23 0.07 0.01 -0.05 -0.04 0.95 0.94 2jxwA5 GLU 50 H 0.06 0.17 0.15 -0.55 8.60 8.44 2jxwA5 GLU 50 HA 0.15 0.26 0.99 -0.75 4.29 4.94 2jxwA5 GLU 50 HB2 0.19 0.01 -0.05 -0.04 2.09 2.19 2jxwA5 GLU 50 HB3 0.08 -0.04 0.12 -0.04 1.99 2.11 2jxwA5 GLU 50 HG2 0.07 0.09 -0.04 -0.04 2.34 2.42 2jxwA5 GLU 50 HG3 0.20 -0.02 -0.06 -0.04 2.34 2.41 2jxwA5 GLY 51 H -0.58 0.72 0.35 -0.55 8.43 8.37 2jxwA5 GLY 51 HA2 -0.27 0.16 0.97 -0.51 4.01 4.36 2jxwA5 GLY 51 HA3 -1.35 0.02 0.30 -0.51 4.01 2.47 2jxwA5 LEU 52 H 0.02 0.16 0.18 -0.55 8.37 8.19 2jxwA5 LEU 52 HA 0.07 0.23 0.99 -0.75 4.35 4.89 2jxwA5 LEU 52 HB2 0.04 -0.00 -0.01 -0.04 1.64 1.63 2jxwA5 LEU 52 HB3 0.07 -0.02 0.10 -0.04 1.64 1.75 2jxwA5 LEU 52 HG 0.07 0.06 -0.08 -0.04 1.64 1.65 2jxwA5 LEU 52 HD13 0.04 0.00 -0.08 -0.04 0.93 0.86 2jxwA5 LEU 52 HD23 0.05 -0.01 -0.07 -0.04 0.89 0.81 2jxwA5 SER 53 H 0.22 0.64 0.35 -0.55 8.46 9.12 2jxwA5 SER 53 HA 0.22 0.13 0.97 -0.75 4.49 5.05 2jxwA5 SER 53 HB2 0.42 -0.03 -0.05 -0.04 3.95 4.24 2jxwA5 SER 53 HB3 0.57 0.14 0.11 -0.04 3.93 4.71 2jxwA5 GLU 54 H 0.16 0.13 0.15 -0.55 8.60 8.50 2jxwA5 GLU 54 HA 0.04 0.02 0.38 -0.75 4.29 3.97 2jxwA5 GLU 54 HB2 0.09 0.02 0.17 -0.04 2.09 2.33 2jxwA5 GLU 54 HB3 0.11 0.05 -0.02 -0.04 1.99 2.09 2jxwA5 GLU 54 HG2 0.02 -0.13 0.15 -0.04 2.34 2.34 2jxwA5 GLU 54 HG3 0.04 0.04 0.07 -0.04 2.34 2.44 2jxwA5 ASP 55 H -0.06 0.12 0.17 -0.55 8.40 8.09 2jxwA5 ASP 55 HA -0.18 0.01 0.34 -0.75 4.63 4.05 2jxwA5 ASP 55 HB2 -0.09 0.11 -0.43 -0.04 2.71 2.25 2jxwA5 ASP 55 HB3 -0.90 0.05 0.12 -0.04 2.70 1.92 2jxwA5 GLY 56 H -0.16 0.07 -0.40 -0.55 8.43 7.39 2jxwA5 GLY 56 HA2 -0.08 -0.03 0.27 -0.51 4.01 3.66 2jxwA5 GLY 56 HA3 -0.19 0.07 0.54 -0.51 4.01 3.92 2jxwA5 PHE 57 H 0.03 0.60 0.06 -0.55 8.34 8.48 2jxwA5 PHE 57 HA 0.12 0.17 0.92 -0.75 4.62 5.08 2jxwA5 PHE 57 HB2 0.25 -0.06 0.02 -0.04 3.15 3.32 2jxwA5 PHE 57 HB3 0.35 -0.00 -0.08 -0.04 3.06 3.29 2jxwA5 PHE 57 HD2 0.06 0.02 -0.06 -0.04 7.28 7.27 2jxwA5 PHE 57 HE2 -0.01 -0.05 -0.07 -0.04 7.38 7.21 2jxwA5 PHE 57 HZ -0.02 -0.04 -0.04 -0.04 7.32 7.17 2jxwA5 THR 58 H 0.23 0.20 0.15 -0.55 8.28 8.32 2jxwA5 THR 58 HA -0.01 0.34 1.05 -0.75 4.39 5.01 2jxwA5 THR 58 HB -0.09 0.00 0.14 -0.04 4.32 4.33 2jxwA5 THR 58 HG23 -0.06 0.01 -0.00 -0.04 1.22 1.12 2jxwA5 TYR 59 H -0.33 0.38 0.24 -0.55 8.29 8.03 2jxwA5 TYR 59 HA -0.69 0.24 1.06 -0.75 4.56 4.42 2jxwA5 TYR 59 HB2 -1.50 0.16 0.10 -0.04 3.06 1.77 2jxwA5 TYR 59 HB3 -1.56 -0.04 -0.08 -0.04 2.98 1.25 2jxwA5 TYR 59 HD2 -0.24 0.06 -0.28 -0.04 7.15 6.65 2jxwA5 TYR 59 HE2 -0.05 0.04 -0.19 -0.04 6.85 6.60 2jxwA5 TYR 60 H -0.27 0.53 0.21 -0.55 8.29 8.20 2jxwA5 TYR 60 HA -0.02 0.43 1.15 -0.75 4.56 5.36 2jxwA5 TYR 60 HB2 -0.05 -0.06 -0.05 -0.04 3.06 2.86 2jxwA5 TYR 60 HB3 0.20 -0.00 0.03 -0.04 2.98 3.17 2jxwA5 TYR 60 HD2 -0.10 0.09 -0.18 -0.04 7.15 6.92 2jxwA5 TYR 60 HE2 -0.03 -0.03 -0.11 -0.04 6.85 6.65 2jxwA5 TYR 61 H 0.39 0.29 0.29 -0.55 8.29 8.71 2jxwA5 TYR 61 HA 0.25 0.26 1.05 -0.75 4.56 5.36 2jxwA5 TYR 61 HB2 0.14 0.01 -0.12 -0.04 3.06 3.05 2jxwA5 TYR 61 HB3 0.06 -0.02 0.01 -0.04 2.98 2.99 2jxwA5 TYR 61 HD2 -0.01 -0.07 -0.37 -0.04 7.15 6.66 2jxwA5 TYR 61 HE2 -0.03 0.02 -0.21 -0.04 6.85 6.58 2jxwA5 ASN 62 H -0.87 0.48 0.23 -0.55 8.53 7.82 2jxwA5 ASN 62 HA -0.82 0.22 0.96 -0.75 4.76 4.36 2jxwA5 ASN 62 HB2 -3.38 0.11 -0.01 -0.04 2.88 -0.44 2jxwA5 ASN 62 HB3 -0.93 -0.05 0.17 -0.04 2.79 1.95 2jxwA5 ASN 62 HD21 -0.51 0.10 -0.01 -0.04 7.03 6.57 2jxwA5 ASN 62 HD22 -0.36 0.06 -0.01 -0.04 7.74 7.40 2jxwA5 THR 63 H -0.26 0.32 0.16 -0.55 8.28 7.96 2jxwA5 THR 63 HA 0.09 0.14 0.52 -0.75 4.39 4.37 2jxwA5 THR 63 HB -0.01 0.05 0.05 -0.04 4.32 4.37 2jxwA5 THR 63 HG23 0.02 0.01 0.01 -0.04 1.22 1.22 2jxwA5 GLU 64 H -0.26 0.01 -0.05 -0.55 8.60 7.75 2jxwA5 GLU 64 HA -0.09 0.12 0.36 -0.75 4.29 3.92 2jxwA5 GLU 64 HB2 -0.15 0.01 0.10 -0.04 2.09 2.01 2jxwA5 GLU 64 HB3 -0.22 -0.11 0.07 -0.04 1.99 1.69 2jxwA5 GLU 64 HG2 -0.08 0.06 -0.24 -0.04 2.34 2.04 2jxwA5 GLU 64 HG3 -0.07 0.03 0.01 -0.04 2.34 2.27 2jxwA5 THR 65 H -0.25 -0.07 -0.21 -0.55 8.28 7.20 2jxwA5 THR 65 HA -0.07 0.20 0.69 -0.75 4.39 4.45 2jxwA5 THR 65 HB -0.08 0.06 -0.08 -0.04 4.32 4.18 2jxwA5 THR 65 HG23 -0.05 0.00 -0.08 -0.04 1.22 1.06 2jxwA5 GLY 66 H -0.27 0.04 -0.16 -0.55 8.43 7.49 2jxwA5 GLY 66 HA2 -0.05 0.07 0.37 -0.51 4.01 3.89 2jxwA5 GLY 66 HA3 0.00 0.13 0.58 -0.51 4.01 4.21 2jxwA5 GLU 67 H -0.74 0.18 0.20 -0.55 8.60 7.70 2jxwA5 GLU 67 HA -0.11 0.14 0.73 -0.75 4.29 4.29 2jxwA5 GLU 67 HB2 -0.07 0.11 -0.30 -0.04 2.09 1.78 2jxwA5 GLU 67 HB3 -0.09 -0.07 -0.06 -0.04 1.99 1.73 2jxwA5 GLU 67 HG2 0.03 0.22 -0.07 -0.04 2.34 2.48 2jxwA5 GLU 67 HG3 0.02 -0.02 0.10 -0.04 2.34 2.40 2jxwA5 SER 68 H 0.04 0.15 0.14 -0.55 8.46 8.24 2jxwA5 SER 68 HA 0.14 0.05 0.64 -0.75 4.49 4.56 2jxwA5 SER 68 HB2 -0.02 0.06 0.01 -0.04 3.95 3.95 2jxwA5 SER 68 HB3 0.22 -0.01 0.07 -0.04 3.93 4.16 2jxwA5 ARG 69 H 0.08 0.57 0.42 -0.55 8.46 8.97 2jxwA5 ARG 69 HA 0.12 0.10 0.88 -0.75 4.34 4.70 2jxwA5 ARG 69 HB2 0.39 -0.02 -0.12 -0.04 1.90 2.10 2jxwA5 ARG 69 HB3 0.15 0.06 0.03 -0.04 1.80 2.01 2jxwA5 ARG 69 HG2 -0.02 0.14 -0.04 -0.04 1.67 1.71 2jxwA5 ARG 69 HG3 0.08 -0.09 0.14 -0.04 1.67 1.76 2jxwA5 ARG 69 HD2 -0.01 -0.04 -0.03 -0.04 3.22 3.11 2jxwA5 ARG 69 HD3 -0.99 -0.06 -0.06 -0.04 3.22 2.06 2jxwA5 TRP 70 H 0.22 0.04 0.20 -0.55 7.97 7.88 2jxwA5 TRP 70 HA 0.00 0.18 1.03 -0.75 4.62 5.08 2jxwA5 TRP 70 HB2 -0.01 -0.05 0.11 -0.04 3.23 3.24 2jxwA5 TRP 70 HB3 -0.03 0.05 0.01 -0.04 3.23 3.22 2jxwA5 TRP 70 HD1 0.02 0.00 -0.15 -0.04 7.22 7.05 2jxwA5 TRP 70 HE1 -0.02 -0.00 -0.13 -0.04 10.20 10.01 2jxwA5 TRP 70 HE3 -0.01 0.07 -0.12 -0.04 7.59 7.49 2jxwA5 TRP 70 HZ2 -0.13 -0.01 -0.08 -0.04 7.44 7.18 2jxwA5 TRP 70 HZ3 0.10 -0.01 -0.23 -0.04 7.13 6.95 2jxwA5 TRP 70 HH2 -0.08 -0.03 -0.08 -0.04 7.19 6.96 2jxwA5 GLU 71 H 0.21 -0.06 0.19 -0.55 8.60 8.39 2jxwA5 GLU 71 HA 0.12 0.07 0.53 -0.75 4.29 4.26 2jxwA5 GLU 71 HB2 0.08 -0.08 0.17 -0.04 2.09 2.21 2jxwA5 GLU 71 HB3 0.02 0.09 -0.07 -0.04 1.99 1.99 2jxwA5 GLU 71 HG2 0.03 0.08 0.04 -0.04 2.34 2.44 2jxwA5 GLU 71 HG3 0.06 -0.00 0.07 -0.04 2.34 2.42 2jxwA5 LYS 72 H 0.09 0.08 0.20 -0.55 8.42 8.24 2jxwA5 LYS 72 HA -0.08 0.09 0.47 -0.75 4.32 4.05 2jxwA5 LYS 72 HB2 0.12 -0.01 0.16 -0.04 1.87 2.10 2jxwA5 LYS 72 HB3 -0.02 -0.01 0.09 -0.04 1.79 1.81 2jxwA5 LYS 72 HG2 -0.17 0.14 0.00 -0.04 1.46 1.39 2jxwA5 LYS 72 HG3 -0.34 -0.03 0.06 -0.04 1.46 1.11 2jxwA5 LYS 72 HD2 -0.10 -0.02 0.02 -0.04 1.69 1.55 2jxwA5 LYS 72 HD3 0.09 -0.02 0.04 -0.04 1.68 1.74 2jxwA5 LYS 72 HE2 -0.05 0.06 0.01 -0.04 2.99 2.98 2jxwA5 LYS 72 HE3 -0.02 -0.00 0.04 -0.04 2.99 2.96 2jxwA5 PRO 73 HA -0.17 0.07 0.41 -0.51 4.44 4.24 2jxwA5 PRO 73 HB2 -0.22 0.03 -0.07 -0.04 2.28 1.98 2jxwA5 PRO 73 HB3 -0.42 0.02 0.06 -0.04 2.02 1.65 2jxwA5 PRO 73 HG2 -0.38 0.01 -0.00 -0.04 2.03 1.61 2jxwA5 PRO 73 HG3 -0.93 -0.01 0.02 -0.04 2.03 1.06 2jxwA5 PRO 73 HD2 -0.47 0.07 0.19 -0.04 3.68 3.42 2jxwA5 PRO 73 HD3 -0.61 0.19 0.18 -0.04 3.65 3.38 2jxwA5 ASP 74 H -0.08 0.19 0.12 -0.55 8.40 8.08 2jxwA5 ASP 74 HA -0.06 0.15 0.91 -0.75 4.63 4.88 2jxwA5 ASP 74 HB2 -0.04 0.01 -0.03 -0.04 2.71 2.61 2jxwA5 ASP 74 HB3 -0.03 0.00 0.04 -0.04 2.70 2.68 2jxwA5 ASP 75 H -0.04 0.18 0.00 -0.55 8.40 8.00 2jxwA5 ASP 75 HA -0.02 0.07 0.16 -0.75 4.63 4.10 2jxwA5 ASP 75 HB2 -0.01 0.11 -0.42 -0.04 2.71 2.34 2jxwA5 ASP 75 HB3 -0.01 0.01 0.12 -0.04 2.70 2.78