============================================================================= 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 1.040 105.384 -2.498 1.493 -99.200 -91.000 TRP6 7 1.020 104.406 -2.406 -0.653 -99.200 -91.000 TYR 16 0.840 110.676 10.952 -11.252 -99.200 -91.000 HIS 17 0.900 113.537 8.792 -3.118 -99.200 -91.000 TYR 18 0.840 112.220 1.359 -7.650 -99.200 -91.000 TYR 19 0.840 108.845 3.776 -1.123 -99.200 -91.000 TYR 20 0.840 109.203 -6.397 -5.525 -99.200 -91.000 TRP 29 1.040 105.636 3.976 -9.028 -99.200 -91.000 TRP6 29 1.020 107.758 4.510 -9.911 -99.200 -91.000 PHE 35 1.000 110.019 1.766 2.997 -99.200 -91.000 TRP 48 1.040 125.031 -4.996 1.125 -99.200 -91.000 TRP6 48 1.020 124.303 -4.432 -1.048 -99.200 -91.000 PHE 57 1.000 127.038 13.149 -3.689 -99.200 -91.000 TYR 59 0.840 131.405 3.434 -4.041 -99.200 -91.000 TYR 60 0.840 127.076 1.889 2.326 -99.200 -91.000 TYR 61 0.840 130.139 -4.697 -5.967 -99.200 -91.000 TRP 70 1.040 125.065 4.915 -6.294 -99.200 -91.000 TRP6 70 1.020 127.009 6.246 -6.170 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxwA6 ASP 1 HA 0.01 -0.03 0.17 -0.75 4.63 4.01 2jxwA6 ASP 1 HB2 0.01 -0.05 -0.05 -0.04 2.71 2.59 2jxwA6 ASP 1 HB3 0.01 0.06 -0.05 -0.04 2.70 2.68 2jxwA6 PRO 2 HA 0.01 0.03 0.43 -0.51 4.44 4.40 2jxwA6 PRO 2 HB2 0.01 0.00 0.02 -0.04 2.28 2.27 2jxwA6 PRO 2 HB3 0.01 0.02 0.08 -0.04 2.02 2.08 2jxwA6 PRO 2 HG2 0.01 0.02 0.14 -0.04 2.03 2.16 2jxwA6 PRO 2 HG3 0.01 0.02 0.08 -0.04 2.03 2.10 2jxwA6 PRO 2 HD2 0.01 0.09 0.15 -0.04 3.68 3.89 2jxwA6 PRO 2 HD3 0.01 0.11 0.13 -0.04 3.65 3.85 2jxwA6 SER 3 H 0.02 0.21 0.21 -0.55 8.46 8.34 2jxwA6 SER 3 HA 0.04 0.15 0.93 -0.75 4.49 4.85 2jxwA6 SER 3 HB2 0.02 0.12 -0.02 -0.04 3.95 4.03 2jxwA6 SER 3 HB3 0.02 -0.03 0.19 -0.04 3.93 4.07 2jxwA6 LYS 4 H 0.05 0.32 0.12 -0.55 8.42 8.36 2jxwA6 LYS 4 HA 0.08 0.08 0.64 -0.75 4.32 4.37 2jxwA6 LYS 4 HB2 0.03 0.04 -0.32 -0.04 1.87 1.59 2jxwA6 LYS 4 HB3 0.03 -0.01 -0.08 -0.04 1.79 1.69 2jxwA6 LYS 4 HG2 0.04 0.02 -0.05 -0.04 1.46 1.42 2jxwA6 LYS 4 HG3 0.05 0.01 0.16 -0.04 1.46 1.64 2jxwA6 LYS 4 HD2 0.02 0.02 -0.01 -0.04 1.69 1.68 2jxwA6 LYS 4 HD3 0.01 -0.03 -0.06 -0.04 1.68 1.56 2jxwA6 LYS 4 HE2 0.01 -0.03 -0.05 -0.04 2.99 2.88 2jxwA6 LYS 4 HE3 0.00 0.04 -0.02 -0.04 2.99 2.97 2jxwA6 GLY 5 H 0.17 0.30 0.21 -0.55 8.43 8.55 2jxwA6 GLY 5 HA2 0.04 0.17 0.70 -0.51 4.01 4.41 2jxwA6 GLY 5 HA3 0.19 -0.01 0.30 -0.51 4.01 3.97 2jxwA6 ARG 6 H -0.20 0.10 0.15 -0.55 8.46 7.95 2jxwA6 ARG 6 HA 0.01 0.26 1.02 -0.75 4.34 4.88 2jxwA6 ARG 6 HB2 -0.15 -0.17 0.27 -0.04 1.90 1.81 2jxwA6 ARG 6 HB3 -0.06 0.07 0.08 -0.04 1.80 1.86 2jxwA6 ARG 6 HG2 -0.03 0.11 -0.23 -0.04 1.67 1.48 2jxwA6 ARG 6 HG3 -0.06 -0.02 -0.01 -0.04 1.67 1.53 2jxwA6 ARG 6 HD2 -0.04 -0.03 0.01 -0.04 3.22 3.12 2jxwA6 ARG 6 HD3 -0.03 0.05 -0.01 -0.04 3.22 3.19 2jxwA6 TRP 7 H 0.27 0.29 0.15 -0.55 7.97 8.13 2jxwA6 TRP 7 HA 0.11 0.36 1.14 -0.75 4.62 5.47 2jxwA6 TRP 7 HB2 0.46 0.02 0.04 -0.04 3.23 3.71 2jxwA6 TRP 7 HB3 0.25 0.02 0.01 -0.04 3.23 3.48 2jxwA6 TRP 7 HD1 0.06 0.10 -0.26 -0.04 7.22 7.08 2jxwA6 TRP 7 HE1 0.00 -0.01 -0.11 -0.04 10.20 10.04 2jxwA6 TRP 7 HE3 0.05 -0.02 -0.38 -0.04 7.59 7.20 2jxwA6 TRP 7 HZ2 -0.02 0.01 -0.07 -0.04 7.44 7.32 2jxwA6 TRP 7 HZ3 -0.03 0.06 -0.21 -0.04 7.13 6.92 2jxwA6 TRP 7 HH2 -0.03 0.02 -0.10 -0.04 7.19 7.04 2jxwA6 VAL 8 H 0.44 0.44 0.39 -0.55 8.24 8.97 2jxwA6 VAL 8 HA 0.23 0.19 0.95 -0.75 4.13 4.74 2jxwA6 VAL 8 HB 0.18 -0.05 0.00 -0.04 2.12 2.21 2jxwA6 VAL 8 HG13 0.06 0.04 0.01 -0.04 0.97 1.04 2jxwA6 VAL 8 HG23 0.16 0.04 -0.14 -0.04 0.95 0.97 2jxwA6 GLU 9 H 0.22 0.16 0.17 -0.55 8.60 8.60 2jxwA6 GLU 9 HA 0.24 0.24 0.93 -0.75 4.29 4.94 2jxwA6 GLU 9 HB2 0.69 -0.03 0.01 -0.04 2.09 2.72 2jxwA6 GLU 9 HB3 0.20 -0.03 0.10 -0.04 1.99 2.23 2jxwA6 GLU 9 HG2 0.06 0.00 -0.23 -0.04 2.34 2.12 2jxwA6 GLU 9 HG3 0.22 0.05 -0.02 -0.04 2.34 2.54 2jxwA6 GLY 10 H -0.56 0.67 0.36 -0.55 8.43 8.35 2jxwA6 GLY 10 HA2 -0.24 0.11 0.91 -0.51 4.01 4.28 2jxwA6 GLY 10 HA3 -1.12 0.02 0.26 -0.51 4.01 2.67 2jxwA6 ILE 11 H -0.01 0.14 0.18 -0.55 8.25 8.01 2jxwA6 ILE 11 HA -0.15 0.29 1.03 -0.75 4.18 4.59 2jxwA6 ILE 11 HB -0.03 -0.04 0.03 -0.04 1.89 1.81 2jxwA6 ILE 11 HG12 -0.11 -0.09 -0.11 -0.04 1.49 1.15 2jxwA6 ILE 11 HG13 -0.10 0.05 -0.06 -0.04 1.21 1.06 2jxwA6 ILE 11 HG23 -0.14 0.02 -0.04 -0.04 0.93 0.72 2jxwA6 ILE 11 HD13 -0.60 0.03 -0.16 -0.04 0.88 0.11 2jxwA6 THR 12 H 0.08 0.48 0.35 -0.55 8.28 8.63 2jxwA6 THR 12 HA 0.10 0.16 0.90 -0.75 4.39 4.79 2jxwA6 THR 12 HB 0.27 0.02 0.08 -0.04 4.32 4.64 2jxwA6 THR 12 HG23 0.04 0.01 -0.12 -0.04 1.22 1.11 2jxwA6 SER 13 H 0.06 0.12 0.15 -0.55 8.46 8.24 2jxwA6 SER 13 HA -0.05 0.06 0.34 -0.75 4.49 4.08 2jxwA6 SER 13 HB2 0.05 0.02 0.03 -0.04 3.95 4.01 2jxwA6 SER 13 HB3 -0.01 0.01 0.10 -0.04 3.93 3.99 2jxwA6 GLU 14 H -0.11 0.13 0.11 -0.55 8.60 8.19 2jxwA6 GLU 14 HA -0.16 0.01 0.41 -0.75 4.29 3.81 2jxwA6 GLU 14 HB2 -0.11 -0.04 -0.39 -0.04 2.09 1.51 2jxwA6 GLU 14 HB3 -1.07 0.05 0.18 -0.04 1.99 1.11 2jxwA6 GLU 14 HG2 -0.07 -0.04 0.04 -0.04 2.34 2.23 2jxwA6 GLU 14 HG3 0.06 -0.00 -0.03 -0.04 2.34 2.33 2jxwA6 GLY 15 H -0.55 0.47 -0.32 -0.55 8.43 7.49 2jxwA6 GLY 15 HA2 -0.13 0.02 0.24 -0.51 4.01 3.63 2jxwA6 GLY 15 HA3 -0.19 0.15 0.83 -0.51 4.01 4.28 2jxwA6 TYR 16 H -0.09 0.30 0.19 -0.55 8.29 8.14 2jxwA6 TYR 16 HA 0.20 0.20 0.98 -0.75 4.56 5.19 2jxwA6 TYR 16 HB2 0.30 -0.05 0.03 -0.04 3.06 3.30 2jxwA6 TYR 16 HB3 0.26 0.05 0.03 -0.04 2.98 3.27 2jxwA6 TYR 16 HD2 0.06 0.02 -0.05 -0.04 7.15 7.15 2jxwA6 TYR 16 HE2 -0.01 -0.01 -0.07 -0.04 6.85 6.72 2jxwA6 HIS 17 H 0.40 0.20 0.17 -0.55 8.41 8.64 2jxwA6 HIS 17 HA -0.01 0.29 1.11 -0.75 4.63 5.27 2jxwA6 HIS 17 HB2 -0.03 -0.01 0.17 -0.04 3.26 3.35 2jxwA6 HIS 17 HB3 -0.28 0.01 -0.00 -0.04 3.20 2.88 2jxwA6 HIS 17 HD2 0.02 -0.02 -0.06 -0.04 6.97 6.86 2jxwA6 HIS 17 HE1 0.01 0.01 -0.10 -0.04 7.75 7.63 2jxwA6 TYR 18 H -0.17 0.62 0.30 -0.55 8.29 8.49 2jxwA6 TYR 18 HA -0.57 0.18 1.05 -0.75 4.56 4.46 2jxwA6 TYR 18 HB2 -1.43 0.11 0.09 -0.04 3.06 1.79 2jxwA6 TYR 18 HB3 -1.15 -0.06 -0.09 -0.04 2.98 1.65 2jxwA6 TYR 18 HD2 -0.25 0.06 -0.28 -0.04 7.15 6.64 2jxwA6 TYR 18 HE2 -0.08 0.08 -0.25 -0.04 6.85 6.56 2jxwA6 TYR 19 H -0.27 0.76 0.31 -0.55 8.29 8.54 2jxwA6 TYR 19 HA -0.09 0.43 1.12 -0.75 4.56 5.26 2jxwA6 TYR 19 HB2 -0.09 -0.08 -0.11 -0.04 3.06 2.74 2jxwA6 TYR 19 HB3 0.13 -0.01 0.03 -0.04 2.98 3.09 2jxwA6 TYR 19 HD2 -0.21 0.03 -0.39 -0.04 7.15 6.54 2jxwA6 TYR 19 HE2 -0.23 -0.06 -0.20 -0.04 6.85 6.32 2jxwA6 TYR 20 H 0.42 0.33 0.34 -0.55 8.29 8.82 2jxwA6 TYR 20 HA 0.20 0.23 1.07 -0.75 4.56 5.31 2jxwA6 TYR 20 HB2 0.12 0.04 -0.13 -0.04 3.06 3.05 2jxwA6 TYR 20 HB3 0.08 -0.04 0.00 -0.04 2.98 2.98 2jxwA6 TYR 20 HD2 0.02 -0.06 -0.31 -0.04 7.15 6.76 2jxwA6 TYR 20 HE2 -0.02 -0.01 -0.25 -0.04 6.85 6.53 2jxwA6 ASP 21 H -0.97 0.54 0.26 -0.55 8.40 7.69 2jxwA6 ASP 21 HA -0.86 0.35 1.15 -0.75 4.63 4.51 2jxwA6 ASP 21 HB2 -2.23 0.11 0.05 -0.04 2.71 0.60 2jxwA6 ASP 21 HB3 -0.84 -0.23 0.20 -0.04 2.70 1.80 2jxwA6 LEU 22 H -0.35 0.40 0.28 -0.55 8.37 8.15 2jxwA6 LEU 22 HA 0.01 0.17 0.61 -0.75 4.35 4.39 2jxwA6 LEU 22 HB2 -0.01 0.06 -0.01 -0.04 1.64 1.64 2jxwA6 LEU 22 HB3 0.10 0.03 0.04 -0.04 1.64 1.77 2jxwA6 LEU 22 HG -0.15 -0.17 0.24 -0.04 1.64 1.51 2jxwA6 LEU 22 HD13 -0.03 0.01 -0.01 -0.04 0.93 0.86 2jxwA6 LEU 22 HD23 -0.02 0.08 -0.01 -0.04 0.89 0.91 2jxwA6 ILE 23 H -0.27 0.04 0.12 -0.55 8.25 7.59 2jxwA6 ILE 23 HA -0.10 0.14 0.42 -0.75 4.18 3.88 2jxwA6 ILE 23 HB -0.21 -0.09 0.13 -0.04 1.89 1.68 2jxwA6 ILE 23 HG12 -0.09 0.09 0.07 -0.04 1.49 1.52 2jxwA6 ILE 23 HG13 -0.14 -0.07 0.14 -0.04 1.21 1.10 2jxwA6 ILE 23 HG23 -0.07 0.03 -0.01 -0.04 0.93 0.83 2jxwA6 ILE 23 HD13 -0.16 0.03 0.15 -0.04 0.88 0.85 2jxwA6 SER 24 H -0.32 -0.08 -0.16 -0.55 8.46 7.35 2jxwA6 SER 24 HA -0.10 0.19 0.59 -0.75 4.49 4.42 2jxwA6 SER 24 HB2 -0.28 -0.12 0.07 -0.04 3.95 3.58 2jxwA6 SER 24 HB3 -0.10 0.06 -0.07 -0.04 3.93 3.78 2jxwA6 GLY 25 H -0.39 -0.03 -0.24 -0.55 8.43 7.22 2jxwA6 GLY 25 HA2 -0.25 0.14 0.37 -0.51 4.01 3.77 2jxwA6 GLY 25 HA3 -0.06 0.14 0.61 -0.51 4.01 4.20 2jxwA6 ALA 26 H -0.42 0.01 0.15 -0.55 8.40 7.59 2jxwA6 ALA 26 HA 0.01 0.22 0.93 -0.75 4.34 4.74 2jxwA6 ALA 26 HB3 0.01 0.03 -0.06 -0.04 1.41 1.35 2jxwA6 SER 27 H 0.11 0.17 0.18 -0.55 8.46 8.37 2jxwA6 SER 27 HA 0.19 0.14 0.95 -0.75 4.49 5.02 2jxwA6 SER 27 HB2 -0.00 0.07 0.06 -0.04 3.95 4.04 2jxwA6 SER 27 HB3 0.19 -0.02 0.05 -0.04 3.93 4.12 2jxwA6 GLN 28 H 0.11 0.98 0.49 -0.55 8.47 9.50 2jxwA6 GLN 28 HA 0.15 0.17 0.86 -0.75 4.36 4.78 2jxwA6 GLN 28 HB2 0.34 0.01 -0.18 -0.04 2.15 2.28 2jxwA6 GLN 28 HB3 0.03 0.01 -0.03 -0.04 2.02 1.99 2jxwA6 GLN 28 HG2 -0.07 0.06 0.08 -0.04 2.40 2.44 2jxwA6 GLN 28 HG3 0.14 -0.06 0.18 -0.04 2.39 2.61 2jxwA6 GLN 28 HE21 -0.33 0.04 -0.04 -0.04 6.97 6.61 2jxwA6 GLN 28 HE22 0.16 -0.01 -0.06 -0.04 7.69 7.74 2jxwA6 TRP 29 H 0.28 0.13 0.19 -0.55 7.97 8.02 2jxwA6 TRP 29 HA 0.03 0.18 1.00 -0.75 4.62 5.09 2jxwA6 TRP 29 HB2 0.01 -0.00 0.05 -0.04 3.23 3.25 2jxwA6 TRP 29 HB3 0.01 0.06 0.17 -0.04 3.23 3.43 2jxwA6 TRP 29 HD1 0.04 -0.01 -0.12 -0.04 7.22 7.09 2jxwA6 TRP 29 HE1 0.02 0.02 -0.13 -0.04 10.20 10.07 2jxwA6 TRP 29 HE3 0.05 0.06 -0.14 -0.04 7.59 7.51 2jxwA6 TRP 29 HZ2 -0.07 -0.00 -0.07 -0.04 7.44 7.26 2jxwA6 TRP 29 HZ3 0.08 -0.03 -0.18 -0.04 7.13 6.96 2jxwA6 TRP 29 HH2 -0.11 -0.02 -0.08 -0.04 7.19 6.95 2jxwA6 GLU 30 H 0.13 0.02 0.07 -0.55 8.60 8.27 2jxwA6 GLU 30 HA 0.12 0.21 0.96 -0.75 4.29 4.82 2jxwA6 GLU 30 HB2 -0.01 -0.07 0.08 -0.04 2.09 2.05 2jxwA6 GLU 30 HB3 -0.04 0.10 -0.08 -0.04 1.99 1.94 2jxwA6 GLU 30 HG2 0.03 0.05 -0.03 -0.04 2.34 2.35 2jxwA6 GLU 30 HG3 0.10 0.08 -0.29 -0.04 2.34 2.18 2jxwA6 LYS 31 H 0.03 0.16 0.05 -0.55 8.42 8.10 2jxwA6 LYS 31 HA -1.19 0.04 0.34 -0.75 4.32 2.75 2jxwA6 LYS 31 HB2 -0.24 -0.03 0.07 -0.04 1.87 1.63 2jxwA6 LYS 31 HB3 -0.26 0.04 0.07 -0.04 1.79 1.59 2jxwA6 LYS 31 HG2 -0.77 0.10 -0.14 -0.04 1.46 0.62 2jxwA6 LYS 31 HG3 -1.65 -0.06 -0.08 -0.04 1.46 -0.37 2jxwA6 LYS 31 HD2 -0.13 0.01 -0.06 -0.04 1.69 1.46 2jxwA6 LYS 31 HD3 -0.04 0.02 -0.13 -0.04 1.68 1.49 2jxwA6 LYS 31 HE2 -0.16 -0.04 -0.08 -0.04 2.99 2.67 2jxwA6 LYS 31 HE3 0.01 -0.00 -0.05 -0.04 2.99 2.91 2jxwA6 PRO 32 HA -0.31 0.07 0.28 -0.51 4.44 3.97 2jxwA6 PRO 32 HB2 -0.31 -0.00 -0.15 -0.04 2.28 1.77 2jxwA6 PRO 32 HB3 -0.41 -0.00 0.06 -0.04 2.02 1.63 2jxwA6 PRO 32 HG2 -1.73 0.01 -0.04 -0.04 2.03 0.22 2jxwA6 PRO 32 HG3 -1.53 0.06 0.02 -0.04 2.03 0.54 2jxwA6 PRO 32 HD2 -0.87 0.06 0.03 -0.04 3.68 2.85 2jxwA6 PRO 32 HD3 -1.06 0.20 0.20 -0.04 3.65 2.96 2jxwA6 GLU 33 H -0.12 0.10 0.09 -0.55 8.60 8.12 2jxwA6 GLU 33 HA -0.06 0.13 0.44 -0.75 4.29 4.05 2jxwA6 GLU 33 HB2 -0.04 -0.03 0.13 -0.04 2.09 2.11 2jxwA6 GLU 33 HB3 -0.02 0.04 0.05 -0.04 1.99 2.02 2jxwA6 GLU 33 HG2 -0.02 0.02 0.12 -0.04 2.34 2.41 2jxwA6 GLU 33 HG3 -0.02 -0.01 0.04 -0.04 2.34 2.31 2jxwA6 GLY 34 H -0.03 -0.02 -0.20 -0.55 8.43 7.64 2jxwA6 GLY 34 HA2 0.02 0.24 0.88 -0.51 4.01 4.64 2jxwA6 GLY 34 HA3 0.04 -0.01 0.36 -0.51 4.01 3.89 2jxwA6 PHE 35 H 0.07 0.36 -0.00 -0.55 8.34 8.22 2jxwA6 PHE 35 HA -0.03 0.13 0.76 -0.75 4.62 4.73 2jxwA6 PHE 35 HB2 -0.26 -0.00 -0.34 -0.04 3.15 2.51 2jxwA6 PHE 35 HB3 -0.17 0.05 -0.14 -0.04 3.06 2.76 2jxwA6 PHE 35 HD2 -0.10 0.03 -0.09 -0.04 7.28 7.09 2jxwA6 PHE 35 HE2 0.14 -0.08 -0.29 -0.04 7.38 7.10 2jxwA6 PHE 35 HZ 0.19 -0.09 -0.41 -0.04 7.32 6.97 2jxwA6 GLN 36 H -1.20 0.07 0.11 -0.55 8.47 6.91 2jxwA6 GLN 36 HA -0.28 -0.02 0.32 -0.75 4.36 3.62 2jxwA6 GLN 36 HB2 0.13 -0.03 -0.41 -0.04 2.15 1.80 2jxwA6 GLN 36 HB3 0.00 0.19 0.27 -0.04 2.02 2.45 2jxwA6 GLN 36 HG2 -0.01 -0.09 0.11 -0.04 2.40 2.36 2jxwA6 GLN 36 HG3 0.07 -0.02 0.04 -0.04 2.39 2.44 2jxwA6 GLN 36 HE21 0.05 -0.02 0.00 -0.04 6.97 6.96 2jxwA6 GLN 36 HE22 0.05 0.01 -0.01 -0.04 7.69 7.70 2jxwA6 GLY 37 H -0.04 0.08 0.11 -0.55 8.43 8.03 2jxwA6 GLY 37 HA2 -0.05 0.22 0.82 -0.51 4.01 4.49 2jxwA6 GLY 37 HA3 -0.05 -0.06 0.39 -0.51 4.01 3.77 2jxwA6 ASP 38 H -0.02 0.26 0.23 -0.55 8.40 8.31 2jxwA6 ASP 38 HA -0.01 0.09 0.52 -0.75 4.63 4.48 2jxwA6 ASP 38 HB2 -0.01 -0.10 0.16 -0.04 2.71 2.72 2jxwA6 ASP 38 HB3 -0.01 0.20 -0.07 -0.04 2.70 2.78 2jxwA6 LEU 39 H -0.00 0.07 0.14 -0.55 8.37 8.02 2jxwA6 LEU 39 HA -0.00 -0.02 0.40 -0.75 4.35 3.96 2jxwA6 LEU 39 HB2 -0.01 0.14 -0.30 -0.04 1.64 1.43 2jxwA6 LEU 39 HB3 -0.01 0.17 0.17 -0.04 1.64 1.93 2jxwA6 LEU 39 HG -0.01 0.03 0.01 -0.04 1.64 1.63 2jxwA6 LEU 39 HD13 -0.00 -0.02 0.10 -0.04 0.93 0.97 2jxwA6 LEU 39 HD23 -0.01 -0.02 -0.01 -0.04 0.89 0.81 2jxwA6 LYS 40 H -0.00 0.09 0.19 -0.55 8.42 8.14 2jxwA6 LYS 40 HA -0.00 0.21 0.87 -0.75 4.32 4.65 2jxwA6 LYS 40 HB2 0.00 -0.04 0.03 -0.04 1.87 1.82 2jxwA6 LYS 40 HB3 0.00 0.02 0.01 -0.04 1.79 1.78 2jxwA6 LYS 40 HG2 0.00 0.01 0.04 -0.04 1.46 1.47 2jxwA6 LYS 40 HG3 0.00 -0.08 0.13 -0.04 1.46 1.48 2jxwA6 LYS 40 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 2jxwA6 LYS 40 HD3 0.00 0.03 -0.11 -0.04 1.68 1.56 2jxwA6 LYS 40 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.90 2jxwA6 LYS 40 HE3 0.01 -0.00 -0.00 -0.04 2.99 2.95 2jxwA6 LYS 41 H 0.00 0.06 0.08 -0.55 8.42 8.01 2jxwA6 LYS 41 HA -0.00 -0.04 0.40 -0.75 4.32 3.93 2jxwA6 LYS 41 HB2 -0.00 -0.07 -0.35 -0.04 1.87 1.40 2jxwA6 LYS 41 HB3 -0.00 0.11 0.20 -0.04 1.79 2.06 2jxwA6 LYS 41 HG2 -0.00 0.01 -0.06 -0.04 1.46 1.36 2jxwA6 LYS 41 HG3 0.00 -0.03 0.04 -0.04 1.46 1.44 2jxwA6 LYS 41 HD2 0.00 -0.00 -0.02 -0.04 1.69 1.63 2jxwA6 LYS 41 HD3 0.00 -0.02 -0.05 -0.04 1.68 1.57 2jxwA6 LYS 41 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.93 2jxwA6 LYS 41 HE3 -0.00 0.01 -0.04 -0.04 2.99 2.92 2jxwA6 THR 42 H -0.00 0.17 0.09 -0.55 8.28 7.98 2jxwA6 THR 42 HA -0.01 0.15 0.69 -0.75 4.39 4.46 2jxwA6 THR 42 HB -0.03 0.02 -0.07 -0.04 4.32 4.20 2jxwA6 THR 42 HG23 -0.03 0.03 -0.13 -0.04 1.22 1.06 2jxwA6 ALA 43 H -0.01 0.23 -0.02 -0.55 8.40 8.05 2jxwA6 ALA 43 HA -0.01 0.14 0.74 -0.75 4.34 4.46 2jxwA6 ALA 43 HB3 -0.00 0.02 0.00 -0.04 1.41 1.39 2jxwA6 VAL 44 H -0.01 0.26 0.05 -0.55 8.24 7.99 2jxwA6 VAL 44 HA -0.00 0.14 0.82 -0.75 4.13 4.33 2jxwA6 VAL 44 HB -0.02 0.03 -0.05 -0.04 2.12 2.04 2jxwA6 VAL 44 HG13 -0.00 0.03 -0.10 -0.04 0.97 0.85 2jxwA6 VAL 44 HG23 -0.02 0.06 -0.25 -0.04 0.95 0.70 2jxwA6 LYS 45 H 0.00 0.16 0.10 -0.55 8.42 8.13 2jxwA6 LYS 45 HA 0.02 0.07 0.60 -0.75 4.32 4.25 2jxwA6 LYS 45 HB2 0.01 -0.02 0.12 -0.04 1.87 1.94 2jxwA6 LYS 45 HB3 0.01 -0.01 0.20 -0.04 1.79 1.95 2jxwA6 LYS 45 HG2 0.02 0.11 -0.12 -0.04 1.46 1.43 2jxwA6 LYS 45 HG3 0.01 -0.00 0.04 -0.04 1.46 1.47 2jxwA6 LYS 45 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 2jxwA6 LYS 45 HD3 0.01 -0.02 0.00 -0.04 1.68 1.63 2jxwA6 LYS 45 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 2jxwA6 LYS 45 HE3 0.01 0.02 -0.00 -0.04 2.99 2.98 2jxwA6 THR 46 H 0.04 0.20 0.30 -0.55 8.28 8.27 2jxwA6 THR 46 HA 0.08 0.20 0.82 -0.75 4.39 4.74 2jxwA6 THR 46 HB 0.33 -0.15 0.16 -0.04 4.32 4.62 2jxwA6 THR 46 HG23 0.02 0.06 -0.10 -0.04 1.22 1.15 2jxwA6 VAL 47 H 0.18 0.16 0.13 -0.55 8.24 8.17 2jxwA6 VAL 47 HA -0.04 0.24 0.76 -0.75 4.13 4.33 2jxwA6 VAL 47 HB -0.07 0.06 0.08 -0.04 2.12 2.16 2jxwA6 VAL 47 HG13 -0.35 -0.01 0.05 -0.04 0.97 0.62 2jxwA6 VAL 47 HG23 -0.19 -0.04 0.17 -0.04 0.95 0.86 2jxwA6 TRP 48 H 0.26 0.11 -0.39 -0.55 7.97 7.40 2jxwA6 TRP 48 HA -0.01 0.38 1.11 -0.75 4.62 5.34 2jxwA6 TRP 48 HB2 -0.11 -0.01 0.02 -0.04 3.23 3.10 2jxwA6 TRP 48 HB3 0.02 0.02 -0.04 -0.04 3.23 3.18 2jxwA6 TRP 48 HD1 -0.08 -0.15 -0.02 -0.04 7.22 6.93 2jxwA6 TRP 48 HE1 -0.06 0.02 -0.03 -0.04 10.20 10.08 2jxwA6 TRP 48 HE3 0.02 -0.03 -0.52 -0.04 7.59 7.01 2jxwA6 TRP 48 HZ2 -0.05 0.01 -0.03 -0.04 7.44 7.32 2jxwA6 TRP 48 HZ3 -0.04 0.14 -0.08 -0.04 7.13 7.10 2jxwA6 TRP 48 HH2 -0.05 0.02 -0.05 -0.04 7.19 7.08 2jxwA6 VAL 49 H 0.24 0.50 0.35 -0.55 8.24 8.78 2jxwA6 VAL 49 HA 0.13 0.16 0.85 -0.75 4.13 4.51 2jxwA6 VAL 49 HB 0.09 0.01 0.02 -0.04 2.12 2.20 2jxwA6 VAL 49 HG13 0.15 0.02 0.03 -0.04 0.97 1.12 2jxwA6 VAL 49 HG23 0.01 0.02 -0.07 -0.04 0.95 0.87 2jxwA6 GLU 50 H 0.07 0.15 0.18 -0.55 8.60 8.45 2jxwA6 GLU 50 HA -0.27 0.19 0.78 -0.75 4.29 4.24 2jxwA6 GLU 50 HB2 0.23 -0.00 0.07 -0.04 2.09 2.35 2jxwA6 GLU 50 HB3 -0.01 -0.03 0.13 -0.04 1.99 2.05 2jxwA6 GLU 50 HG2 -0.49 0.07 -0.02 -0.04 2.34 1.86 2jxwA6 GLU 50 HG3 0.13 -0.02 -0.04 -0.04 2.34 2.37 2jxwA6 GLY 51 H -0.82 0.81 0.43 -0.55 8.43 8.29 2jxwA6 GLY 51 HA2 -0.38 0.15 0.95 -0.51 4.01 4.22 2jxwA6 GLY 51 HA3 -1.60 0.03 0.31 -0.51 4.01 2.23 2jxwA6 LEU 52 H -0.04 0.17 0.19 -0.55 8.37 8.14 2jxwA6 LEU 52 HA 0.02 0.18 0.94 -0.75 4.35 4.74 2jxwA6 LEU 52 HB2 -0.02 0.01 -0.03 -0.04 1.64 1.56 2jxwA6 LEU 52 HB3 0.04 -0.01 0.07 -0.04 1.64 1.70 2jxwA6 LEU 52 HG 0.05 0.05 -0.07 -0.04 1.64 1.62 2jxwA6 LEU 52 HD13 -0.01 0.00 -0.06 -0.04 0.93 0.82 2jxwA6 LEU 52 HD23 0.01 -0.01 -0.08 -0.04 0.89 0.77 2jxwA6 SER 53 H 0.20 0.27 0.22 -0.55 8.46 8.61 2jxwA6 SER 53 HA 0.22 0.13 0.95 -0.75 4.49 5.03 2jxwA6 SER 53 HB2 0.58 0.19 0.04 -0.04 3.95 4.72 2jxwA6 SER 53 HB3 0.57 0.07 0.01 -0.04 3.93 4.53 2jxwA6 GLU 54 H 0.15 0.13 0.14 -0.55 8.60 8.48 2jxwA6 GLU 54 HA 0.03 0.01 0.37 -0.75 4.29 3.94 2jxwA6 GLU 54 HB2 0.09 0.01 0.15 -0.04 2.09 2.31 2jxwA6 GLU 54 HB3 0.09 0.07 -0.06 -0.04 1.99 2.04 2jxwA6 GLU 54 HG2 0.03 0.01 0.06 -0.04 2.34 2.40 2jxwA6 GLU 54 HG3 0.03 -0.01 0.09 -0.04 2.34 2.41 2jxwA6 ASP 55 H -0.06 0.11 0.17 -0.55 8.40 8.07 2jxwA6 ASP 55 HA -0.17 0.01 0.33 -0.75 4.63 4.04 2jxwA6 ASP 55 HB2 0.03 0.15 -0.38 -0.04 2.71 2.47 2jxwA6 ASP 55 HB3 -0.51 0.05 0.14 -0.04 2.70 2.34 2jxwA6 GLY 56 H -0.21 0.05 -0.35 -0.55 8.43 7.37 2jxwA6 GLY 56 HA2 -0.13 -0.04 0.29 -0.51 4.01 3.62 2jxwA6 GLY 56 HA3 -0.24 0.06 0.50 -0.51 4.01 3.82 2jxwA6 PHE 57 H 0.03 0.43 0.07 -0.55 8.34 8.32 2jxwA6 PHE 57 HA 0.14 0.16 0.88 -0.75 4.62 5.05 2jxwA6 PHE 57 HB2 0.31 -0.07 0.01 -0.04 3.15 3.35 2jxwA6 PHE 57 HB3 0.36 0.01 -0.08 -0.04 3.06 3.31 2jxwA6 PHE 57 HD2 0.08 0.01 -0.05 -0.04 7.28 7.28 2jxwA6 PHE 57 HE2 0.01 -0.07 -0.06 -0.04 7.38 7.22 2jxwA6 PHE 57 HZ -0.00 -0.06 -0.03 -0.04 7.32 7.19 2jxwA6 THR 58 H 0.21 0.18 0.07 -0.55 8.28 8.19 2jxwA6 THR 58 HA -0.06 0.27 0.80 -0.75 4.39 4.65 2jxwA6 THR 58 HB -0.06 -0.03 0.08 -0.04 4.32 4.26 2jxwA6 THR 58 HG23 -0.33 0.00 -0.05 -0.04 1.22 0.80 2jxwA6 TYR 59 H -0.36 0.51 0.28 -0.55 8.29 8.16 2jxwA6 TYR 59 HA -0.45 0.16 0.99 -0.75 4.56 4.51 2jxwA6 TYR 59 HB2 -1.50 0.11 0.06 -0.04 3.06 1.70 2jxwA6 TYR 59 HB3 -1.37 -0.00 -0.11 -0.04 2.98 1.46 2jxwA6 TYR 59 HD2 -0.26 0.07 -0.34 -0.04 7.15 6.58 2jxwA6 TYR 59 HE2 -0.10 0.11 -0.16 -0.04 6.85 6.66 2jxwA6 TYR 60 H -0.09 0.59 0.29 -0.55 8.29 8.53 2jxwA6 TYR 60 HA -0.03 0.48 1.15 -0.75 4.56 5.41 2jxwA6 TYR 60 HB2 -0.07 -0.03 0.03 -0.04 3.06 2.95 2jxwA6 TYR 60 HB3 0.20 -0.04 -0.03 -0.04 2.98 3.07 2jxwA6 TYR 60 HD2 -0.03 0.03 -0.43 -0.04 7.15 6.68 2jxwA6 TYR 60 HE2 -0.03 -0.03 -0.18 -0.04 6.85 6.57 2jxwA6 TYR 61 H 0.39 0.40 0.34 -0.55 8.29 8.87 2jxwA6 TYR 61 HA 0.27 0.24 1.06 -0.75 4.56 5.36 2jxwA6 TYR 61 HB2 0.14 0.02 -0.11 -0.04 3.06 3.07 2jxwA6 TYR 61 HB3 0.08 -0.01 0.03 -0.04 2.98 3.04 2jxwA6 TYR 61 HD2 0.01 -0.06 -0.33 -0.04 7.15 6.73 2jxwA6 TYR 61 HE2 -0.03 0.02 -0.33 -0.04 6.85 6.47 2jxwA6 ASN 62 H -1.02 0.40 0.22 -0.55 8.53 7.58 2jxwA6 ASN 62 HA -0.92 0.35 1.12 -0.75 4.76 4.56 2jxwA6 ASN 62 HB2 -3.41 0.09 0.01 -0.04 2.88 -0.47 2jxwA6 ASN 62 HB3 -1.05 -0.10 0.19 -0.04 2.79 1.79 2jxwA6 ASN 62 HD21 -0.65 0.09 0.02 -0.04 7.03 6.45 2jxwA6 ASN 62 HD22 -0.43 0.05 0.04 -0.04 7.74 7.36 2jxwA6 THR 63 H -0.42 0.36 0.26 -0.55 8.28 7.93 2jxwA6 THR 63 HA -0.10 0.15 0.55 -0.75 4.39 4.23 2jxwA6 THR 63 HB -0.04 0.05 0.04 -0.04 4.32 4.33 2jxwA6 THR 63 HG23 0.03 0.01 -0.01 -0.04 1.22 1.22 2jxwA6 GLU 64 H -0.35 0.02 0.01 -0.55 8.60 7.74 2jxwA6 GLU 64 HA -0.13 0.13 0.40 -0.75 4.29 3.93 2jxwA6 GLU 64 HB2 -0.18 0.02 0.13 -0.04 2.09 2.02 2jxwA6 GLU 64 HB3 -0.26 -0.13 0.15 -0.04 1.99 1.70 2jxwA6 GLU 64 HG2 -0.10 0.08 -0.16 -0.04 2.34 2.13 2jxwA6 GLU 64 HG3 -0.09 0.01 0.01 -0.04 2.34 2.23 2jxwA6 THR 65 H -0.30 -0.03 -0.08 -0.55 8.28 7.32 2jxwA6 THR 65 HA -0.09 0.18 0.57 -0.75 4.39 4.29 2jxwA6 THR 65 HB -0.09 -0.01 0.03 -0.04 4.32 4.21 2jxwA6 THR 65 HG23 -0.22 -0.04 0.00 -0.04 1.22 0.92 2jxwA6 GLY 66 H -0.38 -0.04 -0.24 -0.55 8.43 7.23 2jxwA6 GLY 66 HA2 -0.25 0.16 0.35 -0.51 4.01 3.76 2jxwA6 GLY 66 HA3 -0.01 0.14 0.57 -0.51 4.01 4.19 2jxwA6 GLU 67 H -0.44 0.07 0.15 -0.55 8.60 7.83 2jxwA6 GLU 67 HA 0.13 0.18 0.90 -0.75 4.29 4.74 2jxwA6 GLU 67 HB2 -0.00 -0.01 -0.23 -0.04 2.09 1.81 2jxwA6 GLU 67 HB3 0.08 -0.02 -0.05 -0.04 1.99 1.96 2jxwA6 GLU 67 HG2 0.12 0.09 0.02 -0.04 2.34 2.52 2jxwA6 GLU 67 HG3 0.09 0.05 0.09 -0.04 2.34 2.52 2jxwA6 SER 68 H 0.22 0.16 0.16 -0.55 8.46 8.45 2jxwA6 SER 68 HA 0.36 0.07 0.74 -0.75 4.49 4.92 2jxwA6 SER 68 HB2 -0.01 0.06 -0.01 -0.04 3.95 3.95 2jxwA6 SER 68 HB3 0.19 -0.01 0.05 -0.04 3.93 4.12 2jxwA6 ARG 69 H 0.14 0.79 0.49 -0.55 8.46 9.33 2jxwA6 ARG 69 HA 0.19 0.15 0.89 -0.75 4.34 4.82 2jxwA6 ARG 69 HB2 0.27 0.02 -0.10 -0.04 1.90 2.05 2jxwA6 ARG 69 HB3 0.05 0.02 0.09 -0.04 1.80 1.92 2jxwA6 ARG 69 HG2 -0.05 -0.03 0.07 -0.04 1.67 1.63 2jxwA6 ARG 69 HG3 0.11 -0.06 0.16 -0.04 1.67 1.83 2jxwA6 ARG 69 HD2 -0.06 -0.01 -0.04 -0.04 3.22 3.07 2jxwA6 ARG 69 HD3 -0.22 0.02 -0.00 -0.04 3.22 2.98 2jxwA6 TRP 70 H 0.30 0.18 0.11 -0.55 7.97 8.00 2jxwA6 TRP 70 HA 0.13 0.19 0.96 -0.75 4.62 5.14 2jxwA6 TRP 70 HB2 0.02 -0.01 0.09 -0.04 3.23 3.29 2jxwA6 TRP 70 HB3 0.02 0.05 0.16 -0.04 3.23 3.42 2jxwA6 TRP 70 HD1 0.05 0.00 -0.17 -0.04 7.22 7.06 2jxwA6 TRP 70 HE1 0.02 0.00 -0.15 -0.04 10.20 10.02 2jxwA6 TRP 70 HE3 0.07 0.05 -0.18 -0.04 7.59 7.49 2jxwA6 TRP 70 HZ2 -0.11 -0.01 -0.08 -0.04 7.44 7.20 2jxwA6 TRP 70 HZ3 0.16 0.04 -0.15 -0.04 7.13 7.13 2jxwA6 TRP 70 HH2 -0.09 -0.03 -0.07 -0.04 7.19 6.96 2jxwA6 GLU 71 H 0.14 0.17 -0.09 -0.55 8.60 8.27 2jxwA6 GLU 71 HA 0.15 0.15 0.72 -0.75 4.29 4.55 2jxwA6 GLU 71 HB2 0.03 -0.09 -0.05 -0.04 2.09 1.93 2jxwA6 GLU 71 HB3 -0.00 0.06 -0.14 -0.04 1.99 1.87 2jxwA6 GLU 71 HG2 0.11 0.18 -0.17 -0.04 2.34 2.41 2jxwA6 GLU 71 HG3 0.04 -0.02 -0.11 -0.04 2.34 2.21 2jxwA6 LYS 72 H 0.08 0.14 0.07 -0.55 8.42 8.16 2jxwA6 LYS 72 HA -0.38 0.12 0.45 -0.75 4.32 3.76 2jxwA6 LYS 72 HB2 -0.01 -0.04 0.09 -0.04 1.87 1.88 2jxwA6 LYS 72 HB3 -0.11 0.07 -0.07 -0.04 1.79 1.64 2jxwA6 LYS 72 HG2 0.26 0.03 -0.05 -0.04 1.46 1.66 2jxwA6 LYS 72 HG3 0.26 -0.03 -0.02 -0.04 1.46 1.63 2jxwA6 LYS 72 HD2 0.05 0.00 -0.02 -0.04 1.69 1.69 2jxwA6 LYS 72 HD3 0.13 0.00 -0.02 -0.04 1.68 1.75 2jxwA6 LYS 72 HE2 0.09 0.01 0.01 -0.04 2.99 3.05 2jxwA6 LYS 72 HE3 0.14 0.03 0.01 -0.04 2.99 3.13 2jxwA6 PRO 73 HA -0.33 -0.02 0.34 -0.51 4.44 3.92 2jxwA6 PRO 73 HB2 -0.35 0.03 0.15 -0.04 2.28 2.07 2jxwA6 PRO 73 HB3 -0.47 0.02 0.07 -0.04 2.02 1.60 2jxwA6 PRO 73 HG2 -0.86 -0.04 0.06 -0.04 2.03 1.15 2jxwA6 PRO 73 HG3 -1.25 0.03 0.07 -0.04 2.03 0.85 2jxwA6 PRO 73 HD2 -0.76 0.05 0.15 -0.04 3.68 3.08 2jxwA6 PRO 73 HD3 -0.77 0.31 0.32 -0.04 3.65 3.47 2jxwA6 ASP 74 H -0.14 0.04 0.26 -0.55 8.40 8.01 2jxwA6 ASP 74 HA -0.10 0.10 0.46 -0.75 4.63 4.34 2jxwA6 ASP 74 HB2 -0.08 0.05 0.15 -0.04 2.71 2.80 2jxwA6 ASP 74 HB3 -0.12 -0.02 -0.04 -0.04 2.70 2.48 2jxwA6 ASP 75 H -0.08 0.04 0.02 -0.55 8.40 7.85 2jxwA6 ASP 75 HA -0.06 0.05 0.17 -0.75 4.63 4.03 2jxwA6 ASP 75 HB2 -0.09 0.03 -0.53 -0.04 2.71 2.08 2jxwA6 ASP 75 HB3 -0.06 0.02 0.12 -0.04 2.70 2.74