============================================================================= 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 1.040 102.404 -0.257 -0.022 -99.200 -91.000 TRP6 7 1.020 102.160 -2.436 0.845 -99.200 -91.000 TYR 16 0.840 116.396 -11.448 5.228 -99.200 -91.000 HIS 17 0.900 115.844 -2.596 3.509 -99.200 -91.000 TYR 18 0.840 108.663 -5.008 8.310 -99.200 -91.000 TYR 19 0.840 109.173 -2.066 1.183 -99.200 -91.000 TYR 20 0.840 100.453 -2.871 7.948 -99.200 -91.000 TRP 29 1.040 107.658 -10.787 4.052 -99.200 -91.000 TRP6 29 1.020 109.322 -10.206 5.620 -99.200 -91.000 PHE 35 1.000 108.546 2.181 0.125 -99.200 -91.000 TRP 48 1.040 129.394 -1.310 -2.551 -99.200 -91.000 TRP6 48 1.020 129.901 -2.968 -0.948 -99.200 -91.000 PHE 57 1.000 135.911 3.298 14.632 -99.200 -91.000 TYR 59 0.840 127.381 1.119 8.702 -99.200 -91.000 TYR 60 0.840 131.648 3.486 2.478 -99.200 -91.000 TYR 61 0.840 124.161 -4.516 3.706 -99.200 -91.000 TRP 70 1.040 133.335 -2.693 8.830 -99.200 -91.000 TRP6 70 1.020 132.591 -1.074 10.379 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxwA12 ASP 1 HA -0.00 -0.02 0.19 -0.75 4.63 4.05 2jxwA12 ASP 1 HB2 -0.00 -0.04 0.08 -0.04 2.71 2.71 2jxwA12 ASP 1 HB3 -0.00 0.00 -0.01 -0.04 2.70 2.65 2jxwA12 PRO 2 HA 0.00 0.03 0.45 -0.51 4.44 4.41 2jxwA12 PRO 2 HB2 -0.00 0.01 -0.09 -0.04 2.28 2.15 2jxwA12 PRO 2 HB3 -0.00 0.02 0.06 -0.04 2.02 2.06 2jxwA12 PRO 2 HG2 -0.01 -0.01 0.09 -0.04 2.03 2.06 2jxwA12 PRO 2 HG3 -0.01 0.02 0.05 -0.04 2.03 2.05 2jxwA12 PRO 2 HD2 -0.01 0.05 0.17 -0.04 3.68 3.85 2jxwA12 PRO 2 HD3 -0.00 0.15 0.13 -0.04 3.65 3.89 2jxwA12 SER 3 H 0.01 0.13 0.16 -0.55 8.46 8.21 2jxwA12 SER 3 HA 0.01 0.11 0.69 -0.75 4.49 4.55 2jxwA12 SER 3 HB2 0.02 0.00 0.08 -0.04 3.95 4.01 2jxwA12 SER 3 HB3 0.01 0.03 0.09 -0.04 3.93 4.02 2jxwA12 LYS 4 H 0.01 0.22 0.16 -0.55 8.42 8.25 2jxwA12 LYS 4 HA 0.04 0.17 0.72 -0.75 4.32 4.50 2jxwA12 LYS 4 HB2 0.01 -0.03 0.05 -0.04 1.87 1.86 2jxwA12 LYS 4 HB3 0.02 -0.00 0.18 -0.04 1.79 1.94 2jxwA12 LYS 4 HG2 -0.03 0.02 -0.00 -0.04 1.46 1.40 2jxwA12 LYS 4 HG3 -0.00 -0.00 -0.11 -0.04 1.46 1.30 2jxwA12 LYS 4 HD2 -0.01 -0.05 -0.31 -0.04 1.69 1.28 2jxwA12 LYS 4 HD3 -0.01 0.02 0.00 -0.04 1.68 1.65 2jxwA12 LYS 4 HE2 -0.02 0.02 -0.00 -0.04 2.99 2.94 2jxwA12 LYS 4 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.88 2jxwA12 GLY 5 H 0.16 0.31 0.20 -0.55 8.43 8.55 2jxwA12 GLY 5 HA2 0.10 0.17 0.87 -0.51 4.01 4.64 2jxwA12 GLY 5 HA3 0.37 0.01 0.22 -0.51 4.01 4.10 2jxwA12 ARG 6 H -0.06 0.14 0.11 -0.55 8.46 8.10 2jxwA12 ARG 6 HA 0.01 0.16 0.53 -0.75 4.34 4.28 2jxwA12 ARG 6 HB2 -0.16 -0.17 0.29 -0.04 1.90 1.82 2jxwA12 ARG 6 HB3 -0.07 0.05 0.13 -0.04 1.80 1.88 2jxwA12 ARG 6 HG2 -0.03 0.06 0.01 -0.04 1.67 1.67 2jxwA12 ARG 6 HG3 -0.06 -0.00 0.10 -0.04 1.67 1.66 2jxwA12 ARG 6 HD2 -0.05 -0.04 0.03 -0.04 3.22 3.12 2jxwA12 ARG 6 HD3 -0.03 0.04 0.01 -0.04 3.22 3.21 2jxwA12 TRP 7 H 0.28 0.51 0.39 -0.55 7.97 8.60 2jxwA12 TRP 7 HA 0.11 0.36 1.04 -0.75 4.62 5.38 2jxwA12 TRP 7 HB2 0.35 0.06 0.06 -0.04 3.23 3.66 2jxwA12 TRP 7 HB3 0.19 -0.02 -0.09 -0.04 3.23 3.28 2jxwA12 TRP 7 HD1 0.04 0.05 -0.26 -0.04 7.22 7.01 2jxwA12 TRP 7 HE1 -0.01 0.00 -0.13 -0.04 10.20 10.02 2jxwA12 TRP 7 HE3 0.08 -0.07 -0.37 -0.04 7.59 7.19 2jxwA12 TRP 7 HZ2 -0.04 0.00 -0.09 -0.04 7.44 7.27 2jxwA12 TRP 7 HZ3 -0.02 0.14 -0.33 -0.04 7.13 6.88 2jxwA12 TRP 7 HH2 -0.05 0.06 -0.13 -0.04 7.19 7.03 2jxwA12 VAL 8 H 0.38 0.36 0.33 -0.55 8.24 8.77 2jxwA12 VAL 8 HA 0.29 0.18 0.98 -0.75 4.13 4.82 2jxwA12 VAL 8 HB 0.13 0.00 -0.01 -0.04 2.12 2.19 2jxwA12 VAL 8 HG13 0.14 0.02 0.04 -0.04 0.97 1.13 2jxwA12 VAL 8 HG23 0.04 0.03 -0.05 -0.04 0.95 0.94 2jxwA12 GLU 9 H 0.28 0.15 0.17 -0.55 8.60 8.66 2jxwA12 GLU 9 HA -0.15 0.24 0.80 -0.75 4.29 4.43 2jxwA12 GLU 9 HB2 0.52 -0.01 0.02 -0.04 2.09 2.58 2jxwA12 GLU 9 HB3 0.17 -0.02 0.12 -0.04 1.99 2.21 2jxwA12 GLU 9 HG2 -0.32 0.06 -0.23 -0.04 2.34 1.81 2jxwA12 GLU 9 HG3 -0.13 0.01 -0.07 -0.04 2.34 2.11 2jxwA12 GLY 10 H -0.74 0.72 0.40 -0.55 8.43 8.26 2jxwA12 GLY 10 HA2 -0.28 0.12 0.91 -0.51 4.01 4.25 2jxwA12 GLY 10 HA3 -0.91 0.02 0.28 -0.51 4.01 2.90 2jxwA12 ILE 11 H -0.05 0.14 0.18 -0.55 8.25 7.97 2jxwA12 ILE 11 HA 0.05 0.28 0.97 -0.75 4.18 4.72 2jxwA12 ILE 11 HB -0.03 -0.04 0.10 -0.04 1.89 1.89 2jxwA12 ILE 11 HG12 -0.13 -0.00 -0.07 -0.04 1.49 1.25 2jxwA12 ILE 11 HG13 -0.22 0.04 -0.11 -0.04 1.21 0.88 2jxwA12 ILE 11 HG23 0.03 -0.01 -0.15 -0.04 0.93 0.76 2jxwA12 ILE 11 HD13 -0.37 0.01 -0.26 -0.04 0.88 0.22 2jxwA12 THR 12 H 0.24 0.58 0.39 -0.55 8.28 8.94 2jxwA12 THR 12 HA 0.15 0.16 0.95 -0.75 4.39 4.90 2jxwA12 THR 12 HB 0.33 0.01 0.08 -0.04 4.32 4.70 2jxwA12 THR 12 HG23 0.07 0.01 -0.06 -0.04 1.22 1.19 2jxwA12 SER 13 H 0.11 0.11 0.15 -0.55 8.46 8.29 2jxwA12 SER 13 HA 0.03 0.03 0.34 -0.75 4.49 4.14 2jxwA12 SER 13 HB2 0.09 0.02 0.05 -0.04 3.95 4.07 2jxwA12 SER 13 HB3 0.04 0.02 0.09 -0.04 3.93 4.04 2jxwA12 GLU 14 H -0.02 0.11 0.12 -0.55 8.60 8.26 2jxwA12 GLU 14 HA -0.08 0.01 0.42 -0.75 4.29 3.89 2jxwA12 GLU 14 HB2 0.02 -0.04 -0.38 -0.04 2.09 1.64 2jxwA12 GLU 14 HB3 -0.79 0.06 0.20 -0.04 1.99 1.41 2jxwA12 GLU 14 HG2 -0.04 0.05 -0.02 -0.04 2.34 2.29 2jxwA12 GLU 14 HG3 -0.05 -0.02 0.08 -0.04 2.34 2.32 2jxwA12 GLY 15 H -0.45 0.49 -0.30 -0.55 8.43 7.62 2jxwA12 GLY 15 HA2 -0.12 -0.02 0.24 -0.51 4.01 3.60 2jxwA12 GLY 15 HA3 -0.21 0.16 0.81 -0.51 4.01 4.26 2jxwA12 TYR 16 H 0.02 0.33 0.22 -0.55 8.29 8.31 2jxwA12 TYR 16 HA 0.09 0.21 0.98 -0.75 4.56 5.09 2jxwA12 TYR 16 HB2 0.29 -0.06 0.05 -0.04 3.06 3.30 2jxwA12 TYR 16 HB3 0.20 0.05 0.03 -0.04 2.98 3.21 2jxwA12 TYR 16 HD2 0.03 0.04 -0.02 -0.04 7.15 7.16 2jxwA12 TYR 16 HE2 -0.02 0.01 -0.04 -0.04 6.85 6.75 2jxwA12 HIS 17 H 0.25 0.19 0.17 -0.55 8.41 8.48 2jxwA12 HIS 17 HA -0.04 0.30 1.04 -0.75 4.63 5.18 2jxwA12 HIS 17 HB2 -0.07 -0.01 0.18 -0.04 3.26 3.32 2jxwA12 HIS 17 HB3 -0.34 0.01 -0.00 -0.04 3.20 2.83 2jxwA12 HIS 17 HD2 -0.00 -0.09 -0.63 -0.04 6.97 6.21 2jxwA12 HIS 17 HE1 -0.01 -0.01 -0.08 -0.04 7.75 7.60 2jxwA12 TYR 18 H -0.15 0.70 0.40 -0.55 8.29 8.70 2jxwA12 TYR 18 HA -0.35 0.22 1.02 -0.75 4.56 4.70 2jxwA12 TYR 18 HB2 -1.17 0.20 0.19 -0.04 3.06 2.24 2jxwA12 TYR 18 HB3 -0.79 -0.07 -0.02 -0.04 2.98 2.06 2jxwA12 TYR 18 HD2 -0.21 0.08 -0.22 -0.04 7.15 6.75 2jxwA12 TYR 18 HE2 -0.09 0.03 -0.25 -0.04 6.85 6.50 2jxwA12 TYR 19 H -0.13 0.39 0.07 -0.55 8.29 8.07 2jxwA12 TYR 19 HA -0.09 0.51 1.09 -0.75 4.56 5.32 2jxwA12 TYR 19 HB2 -0.25 -0.04 -0.13 -0.04 3.06 2.60 2jxwA12 TYR 19 HB3 0.17 -0.05 -0.06 -0.04 2.98 2.99 2jxwA12 TYR 19 HD2 -0.36 0.04 -0.45 -0.04 7.15 6.35 2jxwA12 TYR 19 HE2 -0.50 -0.01 -0.12 -0.04 6.85 6.18 2jxwA12 TYR 20 H 0.48 0.31 0.33 -0.55 8.29 8.86 2jxwA12 TYR 20 HA 0.25 0.19 1.01 -0.75 4.56 5.25 2jxwA12 TYR 20 HB2 0.12 0.04 -0.11 -0.04 3.06 3.07 2jxwA12 TYR 20 HB3 0.05 -0.00 0.03 -0.04 2.98 3.02 2jxwA12 TYR 20 HD2 -0.03 -0.05 -0.29 -0.04 7.15 6.74 2jxwA12 TYR 20 HE2 -0.05 -0.01 -0.27 -0.04 6.85 6.48 2jxwA12 ASP 21 H -1.16 0.44 0.18 -0.55 8.40 7.31 2jxwA12 ASP 21 HA -1.10 0.38 1.08 -0.75 4.63 4.23 2jxwA12 ASP 21 HB2 -2.16 0.14 0.07 -0.04 2.71 0.72 2jxwA12 ASP 21 HB3 -0.82 -0.24 0.17 -0.04 2.70 1.77 2jxwA12 LEU 22 H -0.36 0.41 0.25 -0.55 8.37 8.12 2jxwA12 LEU 22 HA 0.01 0.16 0.58 -0.75 4.35 4.34 2jxwA12 LEU 22 HB2 -0.00 0.05 0.02 -0.04 1.64 1.67 2jxwA12 LEU 22 HB3 0.10 0.02 0.03 -0.04 1.64 1.74 2jxwA12 LEU 22 HG -0.14 -0.11 0.15 -0.04 1.64 1.50 2jxwA12 LEU 22 HD13 -0.03 0.01 -0.03 -0.04 0.93 0.84 2jxwA12 LEU 22 HD23 -0.02 0.03 0.00 -0.04 0.89 0.86 2jxwA12 ILE 23 H -0.29 0.03 0.02 -0.55 8.25 7.46 2jxwA12 ILE 23 HA -0.10 0.12 0.39 -0.75 4.18 3.84 2jxwA12 ILE 23 HB -0.19 -0.09 0.09 -0.04 1.89 1.66 2jxwA12 ILE 23 HG12 -0.10 0.07 0.08 -0.04 1.49 1.50 2jxwA12 ILE 23 HG13 -0.15 -0.03 0.13 -0.04 1.21 1.12 2jxwA12 ILE 23 HG23 -0.07 0.03 -0.05 -0.04 0.93 0.79 2jxwA12 ILE 23 HD13 -0.25 -0.03 0.13 -0.04 0.88 0.69 2jxwA12 SER 24 H -0.25 -0.08 -0.17 -0.55 8.46 7.41 2jxwA12 SER 24 HA -0.08 0.22 0.74 -0.75 4.49 4.62 2jxwA12 SER 24 HB2 -0.15 -0.08 -0.01 -0.04 3.95 3.67 2jxwA12 SER 24 HB3 -0.07 0.06 -0.03 -0.04 3.93 3.85 2jxwA12 GLY 25 H -0.34 -0.06 -0.11 -0.55 8.43 7.38 2jxwA12 GLY 25 HA2 -0.21 0.12 0.37 -0.51 4.01 3.78 2jxwA12 GLY 25 HA3 -0.03 0.17 0.75 -0.51 4.01 4.39 2jxwA12 ALA 26 H -0.54 0.13 0.21 -0.55 8.40 7.66 2jxwA12 ALA 26 HA -0.01 0.18 0.90 -0.75 4.34 4.65 2jxwA12 ALA 26 HB3 -0.02 0.03 -0.04 -0.04 1.41 1.34 2jxwA12 SER 27 H 0.10 0.15 0.15 -0.55 8.46 8.32 2jxwA12 SER 27 HA 0.25 0.04 0.71 -0.75 4.49 4.73 2jxwA12 SER 27 HB2 0.02 0.01 0.00 -0.04 3.95 3.94 2jxwA12 SER 27 HB3 0.07 0.05 0.09 -0.04 3.93 4.10 2jxwA12 GLN 28 H 0.16 0.75 0.49 -0.55 8.47 9.33 2jxwA12 GLN 28 HA 0.09 0.13 0.87 -0.75 4.36 4.70 2jxwA12 GLN 28 HB2 0.40 -0.01 -0.15 -0.04 2.15 2.35 2jxwA12 GLN 28 HB3 -0.02 -0.00 -0.07 -0.04 2.02 1.89 2jxwA12 GLN 28 HG2 -0.13 0.19 0.04 -0.04 2.40 2.46 2jxwA12 GLN 28 HG3 0.07 -0.08 0.17 -0.04 2.39 2.51 2jxwA12 GLN 28 HE21 0.20 0.09 -0.07 -0.04 6.97 7.15 2jxwA12 GLN 28 HE22 0.25 -0.03 -0.07 -0.04 7.69 7.79 2jxwA12 TRP 29 H 0.19 0.04 0.20 -0.55 7.97 7.85 2jxwA12 TRP 29 HA 0.07 0.16 1.02 -0.75 4.62 5.13 2jxwA12 TRP 29 HB2 0.01 -0.05 0.11 -0.04 3.23 3.26 2jxwA12 TRP 29 HB3 -0.00 0.04 0.01 -0.04 3.23 3.24 2jxwA12 TRP 29 HD1 0.03 -0.00 -0.12 -0.04 7.22 7.08 2jxwA12 TRP 29 HE1 -0.00 -0.00 -0.09 -0.04 10.20 10.06 2jxwA12 TRP 29 HE3 0.05 0.06 -0.07 -0.04 7.59 7.58 2jxwA12 TRP 29 HZ2 -0.08 -0.01 -0.05 -0.04 7.44 7.26 2jxwA12 TRP 29 HZ3 0.12 -0.02 -0.15 -0.04 7.13 7.03 2jxwA12 TRP 29 HH2 -0.08 -0.03 -0.04 -0.04 7.19 6.99 2jxwA12 GLU 30 H 0.19 -0.04 0.19 -0.55 8.60 8.39 2jxwA12 GLU 30 HA 0.11 0.12 0.63 -0.75 4.29 4.39 2jxwA12 GLU 30 HB2 0.07 -0.07 0.15 -0.04 2.09 2.20 2jxwA12 GLU 30 HB3 -0.01 0.05 -0.03 -0.04 1.99 1.96 2jxwA12 GLU 30 HG2 0.04 0.01 0.08 -0.04 2.34 2.44 2jxwA12 GLU 30 HG3 0.02 -0.02 0.03 -0.04 2.34 2.33 2jxwA12 LYS 31 H 0.06 0.12 0.19 -0.55 8.42 8.24 2jxwA12 LYS 31 HA -0.45 0.07 0.41 -0.75 4.32 3.59 2jxwA12 LYS 31 HB2 0.09 0.03 0.14 -0.04 1.87 2.09 2jxwA12 LYS 31 HB3 -0.07 0.01 0.12 -0.04 1.79 1.81 2jxwA12 LYS 31 HG2 -0.38 0.04 -0.00 -0.04 1.46 1.09 2jxwA12 LYS 31 HG3 -0.88 -0.01 0.01 -0.04 1.46 0.54 2jxwA12 LYS 31 HD2 -0.03 0.05 0.02 -0.04 1.69 1.69 2jxwA12 LYS 31 HD3 0.02 -0.16 0.03 -0.04 1.68 1.53 2jxwA12 LYS 31 HE2 0.14 -0.02 -0.00 -0.04 2.99 3.07 2jxwA12 LYS 31 HE3 0.13 0.03 0.03 -0.04 2.99 3.14 2jxwA12 PRO 32 HA -0.21 0.14 0.36 -0.51 4.44 4.22 2jxwA12 PRO 32 HB2 -0.22 -0.03 -0.00 -0.04 2.28 1.98 2jxwA12 PRO 32 HB3 -0.48 0.08 0.05 -0.04 2.02 1.63 2jxwA12 PRO 32 HG2 -0.31 -0.11 -0.14 -0.04 2.03 1.43 2jxwA12 PRO 32 HG3 -1.01 0.07 -0.05 -0.04 2.03 1.00 2jxwA12 PRO 32 HD2 -0.91 0.04 0.14 -0.04 3.68 2.92 2jxwA12 PRO 32 HD3 -0.93 0.23 0.14 -0.04 3.65 3.04 2jxwA12 GLU 33 H -0.09 0.18 0.04 -0.55 8.60 8.18 2jxwA12 GLU 33 HA -0.05 0.21 0.70 -0.75 4.29 4.40 2jxwA12 GLU 33 HB2 -0.04 0.00 0.07 -0.04 2.09 2.09 2jxwA12 GLU 33 HB3 -0.03 0.03 0.16 -0.04 1.99 2.11 2jxwA12 GLU 33 HG2 -0.02 0.00 0.11 -0.04 2.34 2.39 2jxwA12 GLU 33 HG3 -0.02 0.02 0.04 -0.04 2.34 2.33 2jxwA12 GLY 34 H -0.05 0.10 -0.66 -0.55 8.43 7.28 2jxwA12 GLY 34 HA2 -0.01 0.10 0.25 -0.51 4.01 3.84 2jxwA12 GLY 34 HA3 0.00 0.13 0.31 -0.51 4.01 3.94 2jxwA12 PHE 35 H 0.04 0.10 -0.05 -0.55 8.34 7.87 2jxwA12 PHE 35 HA -0.08 0.25 0.96 -0.75 4.62 5.00 2jxwA12 PHE 35 HB2 -0.37 -0.04 -0.05 -0.04 3.15 2.64 2jxwA12 PHE 35 HB3 -0.26 -0.02 0.09 -0.04 3.06 2.83 2jxwA12 PHE 35 HD2 -0.13 -0.01 -0.15 -0.04 7.28 6.96 2jxwA12 PHE 35 HE2 0.16 0.02 -0.22 -0.04 7.38 7.29 2jxwA12 PHE 35 HZ 0.18 -0.10 -0.07 -0.04 7.32 7.29 2jxwA12 GLN 36 H 0.14 0.10 0.03 -0.55 8.47 8.19 2jxwA12 GLN 36 HA 0.01 0.23 0.91 -0.75 4.36 4.77 2jxwA12 GLN 36 HB2 0.23 -0.05 0.09 -0.04 2.15 2.38 2jxwA12 GLN 36 HB3 0.10 0.03 0.07 -0.04 2.02 2.17 2jxwA12 GLN 36 HG2 0.08 0.10 0.02 -0.04 2.40 2.55 2jxwA12 GLN 36 HG3 0.40 -0.03 -0.11 -0.04 2.39 2.60 2jxwA12 GLN 36 HE21 0.06 0.04 -0.09 -0.04 6.97 6.94 2jxwA12 GLN 36 HE22 0.07 -0.01 -0.05 -0.04 7.69 7.66 2jxwA12 GLY 37 H -0.01 0.26 -0.04 -0.55 8.43 8.09 2jxwA12 GLY 37 HA2 0.01 0.18 0.89 -0.51 4.01 4.58 2jxwA12 GLY 37 HA3 -0.00 0.03 0.18 -0.51 4.01 3.71 2jxwA12 ASP 38 H 0.01 0.21 0.02 -0.55 8.40 8.09 2jxwA12 ASP 38 HA 0.00 0.13 0.73 -0.75 4.63 4.74 2jxwA12 ASP 38 HB2 0.01 0.04 0.02 -0.04 2.71 2.74 2jxwA12 ASP 38 HB3 0.01 0.06 -0.15 -0.04 2.70 2.58 2jxwA12 LEU 39 H 0.00 0.20 -0.09 -0.55 8.37 7.93 2jxwA12 LEU 39 HA 0.00 0.18 0.80 -0.75 4.35 4.58 2jxwA12 LEU 39 HB2 0.00 -0.07 -0.08 -0.04 1.64 1.45 2jxwA12 LEU 39 HB3 0.00 0.02 0.18 -0.04 1.64 1.80 2jxwA12 LEU 39 HG 0.00 0.08 0.00 -0.04 1.64 1.68 2jxwA12 LEU 39 HD13 -0.00 -0.01 -0.02 -0.04 0.93 0.86 2jxwA12 LEU 39 HD23 0.00 0.00 -0.00 -0.04 0.89 0.85 2jxwA12 LYS 40 H 0.00 0.33 -0.03 -0.55 8.42 8.17 2jxwA12 LYS 40 HA 0.00 0.04 0.40 -0.75 4.32 4.00 2jxwA12 LYS 40 HB2 -0.00 0.06 -0.40 -0.04 1.87 1.49 2jxwA12 LYS 40 HB3 0.00 -0.01 -0.13 -0.04 1.79 1.61 2jxwA12 LYS 40 HG2 0.00 -0.16 0.13 -0.04 1.46 1.40 2jxwA12 LYS 40 HG3 -0.00 0.09 0.16 -0.04 1.46 1.66 2jxwA12 LYS 40 HD2 -0.00 -0.01 -0.04 -0.04 1.69 1.59 2jxwA12 LYS 40 HD3 -0.00 -0.02 0.01 -0.04 1.68 1.62 2jxwA12 LYS 40 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.93 2jxwA12 LYS 40 HE3 -0.00 0.02 0.03 -0.04 2.99 2.99 2jxwA12 LYS 41 H 0.00 0.07 0.10 -0.55 8.42 8.04 2jxwA12 LYS 41 HA 0.00 -0.00 0.31 -0.75 4.32 3.88 2jxwA12 LYS 41 HB2 0.00 0.01 -0.47 -0.04 1.87 1.38 2jxwA12 LYS 41 HB3 0.00 0.05 0.21 -0.04 1.79 2.01 2jxwA12 LYS 41 HG2 0.00 -0.02 0.03 -0.04 1.46 1.43 2jxwA12 LYS 41 HG3 0.00 0.03 0.01 -0.04 1.46 1.47 2jxwA12 LYS 41 HD2 0.00 -0.02 0.14 -0.04 1.69 1.77 2jxwA12 LYS 41 HD3 0.00 0.02 0.05 -0.04 1.68 1.71 2jxwA12 LYS 41 HE2 0.00 0.03 0.04 -0.04 2.99 3.01 2jxwA12 LYS 41 HE3 0.00 0.00 0.09 -0.04 2.99 3.04 2jxwA12 THR 42 H 0.00 0.04 0.14 -0.55 8.28 7.92 2jxwA12 THR 42 HA 0.00 -0.03 0.41 -0.75 4.39 4.01 2jxwA12 THR 42 HB 0.01 0.06 0.07 -0.04 4.32 4.41 2jxwA12 THR 42 HG23 0.00 -0.02 0.07 -0.04 1.22 1.23 2jxwA12 ALA 43 H 0.01 0.00 0.16 -0.55 8.40 8.02 2jxwA12 ALA 43 HA 0.01 0.09 0.38 -0.75 4.34 4.07 2jxwA12 ALA 43 HB3 0.01 -0.01 0.11 -0.04 1.41 1.48 2jxwA12 VAL 44 H 0.01 0.07 0.17 -0.55 8.24 7.94 2jxwA12 VAL 44 HA 0.02 0.09 0.53 -0.75 4.13 4.01 2jxwA12 VAL 44 HB 0.02 0.01 0.12 -0.04 2.12 2.22 2jxwA12 VAL 44 HG13 0.01 -0.01 0.01 -0.04 0.97 0.94 2jxwA12 VAL 44 HG23 0.02 0.04 -0.00 -0.04 0.95 0.97 2jxwA12 LYS 45 H 0.02 0.15 0.21 -0.55 8.42 8.25 2jxwA12 LYS 45 HA 0.02 0.15 0.93 -0.75 4.32 4.67 2jxwA12 LYS 45 HB2 0.02 -0.06 0.04 -0.04 1.87 1.83 2jxwA12 LYS 45 HB3 0.01 0.06 -0.04 -0.04 1.79 1.78 2jxwA12 LYS 45 HG2 0.02 -0.01 0.12 -0.04 1.46 1.55 2jxwA12 LYS 45 HG3 0.01 -0.02 -0.07 -0.04 1.46 1.34 2jxwA12 LYS 45 HD2 0.01 0.01 -0.02 -0.04 1.69 1.65 2jxwA12 LYS 45 HD3 0.01 0.04 0.03 -0.04 1.68 1.73 2jxwA12 LYS 45 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.95 2jxwA12 LYS 45 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 2jxwA12 THR 46 H 0.04 0.08 0.12 -0.55 8.28 7.96 2jxwA12 THR 46 HA 0.10 0.03 0.32 -0.75 4.39 4.08 2jxwA12 THR 46 HB 0.05 0.02 -0.07 -0.04 4.32 4.28 2jxwA12 THR 46 HG23 0.07 0.03 -0.17 -0.04 1.22 1.11 2jxwA12 VAL 47 H 0.31 0.08 0.13 -0.55 8.24 8.21 2jxwA12 VAL 47 HA 0.01 0.26 0.68 -0.75 4.13 4.33 2jxwA12 VAL 47 HB -0.17 -0.07 0.11 -0.04 2.12 1.95 2jxwA12 VAL 47 HG13 -0.11 -0.02 0.14 -0.04 0.97 0.93 2jxwA12 VAL 47 HG23 0.01 0.04 -0.28 -0.04 0.95 0.67 2jxwA12 TRP 48 H 0.27 0.16 0.12 -0.55 7.97 7.98 2jxwA12 TRP 48 HA 0.04 0.40 1.16 -0.75 4.62 5.46 2jxwA12 TRP 48 HB2 -0.11 -0.02 0.05 -0.04 3.23 3.11 2jxwA12 TRP 48 HB3 0.00 0.03 -0.02 -0.04 3.23 3.19 2jxwA12 TRP 48 HD1 -0.05 -0.26 -0.04 -0.04 7.22 6.83 2jxwA12 TRP 48 HE1 -0.04 0.02 -0.02 -0.04 10.20 10.11 2jxwA12 TRP 48 HE3 0.05 -0.05 -0.52 -0.04 7.59 7.03 2jxwA12 TRP 48 HZ2 -0.04 0.00 -0.01 -0.04 7.44 7.35 2jxwA12 TRP 48 HZ3 -0.05 0.13 -0.08 -0.04 7.13 7.09 2jxwA12 TRP 48 HH2 -0.06 0.03 -0.03 -0.04 7.19 7.09 2jxwA12 VAL 49 H 0.27 0.48 0.36 -0.55 8.24 8.81 2jxwA12 VAL 49 HA 0.14 0.17 0.90 -0.75 4.13 4.59 2jxwA12 VAL 49 HB 0.10 0.02 0.00 -0.04 2.12 2.19 2jxwA12 VAL 49 HG13 0.13 -0.04 0.04 -0.04 0.97 1.06 2jxwA12 VAL 49 HG23 0.03 -0.00 -0.05 -0.04 0.95 0.89 2jxwA12 GLU 50 H 0.10 0.16 0.16 -0.55 8.60 8.47 2jxwA12 GLU 50 HA -0.08 0.18 0.77 -0.75 4.29 4.41 2jxwA12 GLU 50 HB2 0.28 -0.01 0.05 -0.04 2.09 2.37 2jxwA12 GLU 50 HB3 0.03 -0.02 0.14 -0.04 1.99 2.10 2jxwA12 GLU 50 HG2 -0.33 0.06 -0.03 -0.04 2.34 2.00 2jxwA12 GLU 50 HG3 0.13 -0.02 -0.05 -0.04 2.34 2.36 2jxwA12 GLY 51 H -0.76 0.81 0.43 -0.55 8.43 8.36 2jxwA12 GLY 51 HA2 -0.36 0.15 0.96 -0.51 4.01 4.25 2jxwA12 GLY 51 HA3 -1.60 0.03 0.30 -0.51 4.01 2.23 2jxwA12 LEU 52 H -0.03 0.17 0.18 -0.55 8.37 8.14 2jxwA12 LEU 52 HA 0.02 0.17 0.93 -0.75 4.35 4.72 2jxwA12 LEU 52 HB2 -0.01 0.01 -0.01 -0.04 1.64 1.58 2jxwA12 LEU 52 HB3 0.05 -0.01 0.03 -0.04 1.64 1.67 2jxwA12 LEU 52 HG 0.04 0.02 -0.07 -0.04 1.64 1.59 2jxwA12 LEU 52 HD13 -0.01 0.01 -0.07 -0.04 0.93 0.82 2jxwA12 LEU 52 HD23 0.01 -0.00 -0.06 -0.04 0.89 0.79 2jxwA12 SER 53 H 0.19 0.24 0.20 -0.55 8.46 8.54 2jxwA12 SER 53 HA 0.20 0.13 0.93 -0.75 4.49 5.00 2jxwA12 SER 53 HB2 0.51 0.20 0.04 -0.04 3.95 4.66 2jxwA12 SER 53 HB3 0.55 0.06 0.01 -0.04 3.93 4.51 2jxwA12 GLU 54 H 0.15 0.13 0.14 -0.55 8.60 8.48 2jxwA12 GLU 54 HA 0.02 0.01 0.38 -0.75 4.29 3.94 2jxwA12 GLU 54 HB2 0.11 0.02 0.14 -0.04 2.09 2.31 2jxwA12 GLU 54 HB3 0.07 0.06 -0.03 -0.04 1.99 2.05 2jxwA12 GLU 54 HG2 0.03 0.01 0.07 -0.04 2.34 2.40 2jxwA12 GLU 54 HG3 0.04 -0.00 0.08 -0.04 2.34 2.41 2jxwA12 ASP 55 H -0.07 0.12 0.17 -0.55 8.40 8.07 2jxwA12 ASP 55 HA -0.18 0.01 0.33 -0.75 4.63 4.04 2jxwA12 ASP 55 HB2 -0.00 0.15 -0.38 -0.04 2.71 2.44 2jxwA12 ASP 55 HB3 -0.53 0.05 0.15 -0.04 2.70 2.32 2jxwA12 GLY 56 H -0.22 0.05 -0.37 -0.55 8.43 7.34 2jxwA12 GLY 56 HA2 -0.13 -0.04 0.29 -0.51 4.01 3.62 2jxwA12 GLY 56 HA3 -0.24 0.06 0.50 -0.51 4.01 3.83 2jxwA12 PHE 57 H 0.03 0.42 0.06 -0.55 8.34 8.30 2jxwA12 PHE 57 HA 0.16 0.17 0.89 -0.75 4.62 5.08 2jxwA12 PHE 57 HB2 0.35 -0.08 0.03 -0.04 3.15 3.41 2jxwA12 PHE 57 HB3 0.46 0.01 -0.06 -0.04 3.06 3.43 2jxwA12 PHE 57 HD2 0.08 0.00 -0.04 -0.04 7.28 7.28 2jxwA12 PHE 57 HE2 0.00 -0.07 -0.06 -0.04 7.38 7.22 2jxwA12 PHE 57 HZ -0.01 -0.06 -0.03 -0.04 7.32 7.17 2jxwA12 THR 58 H 0.21 0.18 0.08 -0.55 8.28 8.20 2jxwA12 THR 58 HA -0.06 0.26 0.80 -0.75 4.39 4.64 2jxwA12 THR 58 HB -0.04 -0.02 0.14 -0.04 4.32 4.35 2jxwA12 THR 58 HG23 -0.44 0.02 -0.07 -0.04 1.22 0.69 2jxwA12 TYR 59 H -0.39 0.54 0.31 -0.55 8.29 8.20 2jxwA12 TYR 59 HA -0.69 0.18 1.01 -0.75 4.56 4.31 2jxwA12 TYR 59 HB2 -1.50 0.07 0.04 -0.04 3.06 1.63 2jxwA12 TYR 59 HB3 -1.62 0.01 -0.11 -0.04 2.98 1.23 2jxwA12 TYR 59 HD2 -0.22 0.08 -0.33 -0.04 7.15 6.64 2jxwA12 TYR 59 HE2 -0.06 0.10 -0.17 -0.04 6.85 6.68 2jxwA12 TYR 60 H -0.18 0.70 0.36 -0.55 8.29 8.61 2jxwA12 TYR 60 HA -0.02 0.48 1.14 -0.75 4.56 5.41 2jxwA12 TYR 60 HB2 -0.07 -0.05 -0.04 -0.04 3.06 2.87 2jxwA12 TYR 60 HB3 0.23 -0.04 -0.04 -0.04 2.98 3.09 2jxwA12 TYR 60 HD2 -0.05 0.03 -0.42 -0.04 7.15 6.67 2jxwA12 TYR 60 HE2 -0.03 -0.02 -0.14 -0.04 6.85 6.61 2jxwA12 TYR 61 H 0.43 0.39 0.35 -0.55 8.29 8.91 2jxwA12 TYR 61 HA 0.24 0.23 1.05 -0.75 4.56 5.33 2jxwA12 TYR 61 HB2 0.17 0.02 -0.13 -0.04 3.06 3.08 2jxwA12 TYR 61 HB3 0.08 -0.02 0.03 -0.04 2.98 3.02 2jxwA12 TYR 61 HD2 -0.02 -0.07 -0.34 -0.04 7.15 6.68 2jxwA12 TYR 61 HE2 -0.06 0.04 -0.20 -0.04 6.85 6.58 2jxwA12 ASN 62 H -1.00 0.41 0.24 -0.55 8.53 7.63 2jxwA12 ASN 62 HA -0.93 0.35 1.14 -0.75 4.76 4.57 2jxwA12 ASN 62 HB2 -3.86 0.07 0.04 -0.04 2.88 -0.91 2jxwA12 ASN 62 HB3 -1.07 -0.09 0.23 -0.04 2.79 1.82 2jxwA12 ASN 62 HD21 -0.43 0.07 0.04 -0.04 7.03 6.66 2jxwA12 ASN 62 HD22 -0.29 0.05 0.04 -0.04 7.74 7.49 2jxwA12 THR 63 H -0.29 0.39 0.25 -0.55 8.28 8.08 2jxwA12 THR 63 HA 0.03 0.14 0.49 -0.75 4.39 4.30 2jxwA12 THR 63 HB -0.05 0.05 0.07 -0.04 4.32 4.36 2jxwA12 THR 63 HG23 0.00 0.01 0.00 -0.04 1.22 1.19 2jxwA12 GLU 64 H -0.29 0.02 -0.08 -0.55 8.60 7.69 2jxwA12 GLU 64 HA -0.10 0.11 0.38 -0.75 4.29 3.93 2jxwA12 GLU 64 HB2 -0.17 0.00 0.13 -0.04 2.09 2.01 2jxwA12 GLU 64 HB3 -0.20 -0.12 0.11 -0.04 1.99 1.74 2jxwA12 GLU 64 HG2 -0.07 0.03 -0.13 -0.04 2.34 2.13 2jxwA12 GLU 64 HG3 -0.06 0.04 0.03 -0.04 2.34 2.31 2jxwA12 THR 65 H -0.25 -0.05 -0.09 -0.55 8.28 7.34 2jxwA12 THR 65 HA -0.07 0.19 0.69 -0.75 4.39 4.45 2jxwA12 THR 65 HB -0.07 0.05 -0.01 -0.04 4.32 4.25 2jxwA12 THR 65 HG23 -0.05 -0.01 -0.05 -0.04 1.22 1.07 2jxwA12 GLY 66 H -0.33 0.01 -0.02 -0.55 8.43 7.55 2jxwA12 GLY 66 HA2 -0.19 0.10 0.36 -0.51 4.01 3.78 2jxwA12 GLY 66 HA3 -0.03 0.19 0.71 -0.51 4.01 4.37 2jxwA12 GLU 67 H -0.63 0.08 0.22 -0.55 8.60 7.72 2jxwA12 GLU 67 HA -0.09 0.20 0.91 -0.75 4.29 4.56 2jxwA12 GLU 67 HB2 -0.08 -0.01 -0.22 -0.04 2.09 1.74 2jxwA12 GLU 67 HB3 -0.03 -0.04 -0.03 -0.04 1.99 1.85 2jxwA12 GLU 67 HG2 0.05 0.07 -0.00 -0.04 2.34 2.42 2jxwA12 GLU 67 HG3 0.02 0.01 0.14 -0.04 2.34 2.47 2jxwA12 SER 68 H 0.07 0.16 0.17 -0.55 8.46 8.32 2jxwA12 SER 68 HA 0.18 0.08 0.72 -0.75 4.49 4.71 2jxwA12 SER 68 HB2 0.05 0.04 -0.03 -0.04 3.95 3.97 2jxwA12 SER 68 HB3 0.25 0.00 0.06 -0.04 3.93 4.20 2jxwA12 ARG 69 H 0.15 0.86 0.52 -0.55 8.46 9.44 2jxwA12 ARG 69 HA 0.21 0.15 0.89 -0.75 4.34 4.83 2jxwA12 ARG 69 HB2 0.40 0.03 -0.09 -0.04 1.90 2.20 2jxwA12 ARG 69 HB3 0.02 -0.02 0.03 -0.04 1.80 1.79 2jxwA12 ARG 69 HG2 -0.15 0.08 0.04 -0.04 1.67 1.60 2jxwA12 ARG 69 HG3 0.09 -0.20 0.16 -0.04 1.67 1.69 2jxwA12 ARG 69 HD2 0.10 -0.01 0.02 -0.04 3.22 3.29 2jxwA12 ARG 69 HD3 0.18 0.14 -0.01 -0.04 3.22 3.49 2jxwA12 TRP 70 H 0.30 0.18 0.12 -0.55 7.97 8.03 2jxwA12 TRP 70 HA 0.10 0.19 0.97 -0.75 4.62 5.13 2jxwA12 TRP 70 HB2 0.02 -0.01 0.10 -0.04 3.23 3.31 2jxwA12 TRP 70 HB3 0.03 0.06 0.20 -0.04 3.23 3.47 2jxwA12 TRP 70 HD1 0.05 -0.00 -0.17 -0.04 7.22 7.05 2jxwA12 TRP 70 HE1 0.02 0.01 -0.14 -0.04 10.20 10.04 2jxwA12 TRP 70 HE3 0.06 0.07 -0.14 -0.04 7.59 7.54 2jxwA12 TRP 70 HZ2 -0.08 -0.01 -0.08 -0.04 7.44 7.23 2jxwA12 TRP 70 HZ3 0.18 0.02 -0.24 -0.04 7.13 7.06 2jxwA12 TRP 70 HH2 0.00 -0.03 -0.08 -0.04 7.19 7.04 2jxwA12 GLU 71 H 0.10 0.15 -0.12 -0.55 8.60 8.18 2jxwA12 GLU 71 HA 0.11 0.15 0.75 -0.75 4.29 4.54 2jxwA12 GLU 71 HB2 0.02 -0.10 -0.02 -0.04 2.09 1.95 2jxwA12 GLU 71 HB3 -0.03 0.08 -0.11 -0.04 1.99 1.88 2jxwA12 GLU 71 HG2 0.10 0.28 -0.00 -0.04 2.34 2.67 2jxwA12 GLU 71 HG3 0.06 -0.05 -0.10 -0.04 2.34 2.21 2jxwA12 LYS 72 H 0.05 0.14 0.06 -0.55 8.42 8.12 2jxwA12 LYS 72 HA -0.51 0.04 0.39 -0.75 4.32 3.48 2jxwA12 LYS 72 HB2 -0.23 0.07 0.03 -0.04 1.87 1.70 2jxwA12 LYS 72 HB3 -0.02 -0.02 0.09 -0.04 1.79 1.80 2jxwA12 LYS 72 HG2 -0.04 -0.08 0.16 -0.04 1.46 1.46 2jxwA12 LYS 72 HG3 -0.08 0.07 0.05 -0.04 1.46 1.46 2jxwA12 LYS 72 HD2 0.06 -0.00 0.04 -0.04 1.69 1.75 2jxwA12 LYS 72 HD3 0.02 -0.01 0.05 -0.04 1.68 1.71 2jxwA12 LYS 72 HE2 -0.03 0.02 0.01 -0.04 2.99 2.95 2jxwA12 LYS 72 HE3 0.02 -0.01 0.01 -0.04 2.99 2.97 2jxwA12 PRO 73 HA -0.31 0.06 0.33 -0.51 4.44 4.01 2jxwA12 PRO 73 HB2 -0.44 0.02 -0.00 -0.04 2.28 1.81 2jxwA12 PRO 73 HB3 -0.48 -0.00 0.15 -0.04 2.02 1.65 2jxwA12 PRO 73 HG2 -2.18 -0.05 0.03 -0.04 2.03 -0.21 2jxwA12 PRO 73 HG3 -1.64 0.08 0.09 -0.04 2.03 0.52 2jxwA12 PRO 73 HD2 -0.75 0.04 0.12 -0.04 3.68 3.05 2jxwA12 PRO 73 HD3 -0.81 0.21 0.26 -0.04 3.65 3.27 2jxwA12 ASP 74 H -0.14 0.13 0.17 -0.55 8.40 8.02 2jxwA12 ASP 74 HA -0.09 0.24 0.88 -0.75 4.63 4.90 2jxwA12 ASP 74 HB2 -0.07 0.01 -0.04 -0.04 2.71 2.58 2jxwA12 ASP 74 HB3 -0.04 -0.02 -0.05 -0.04 2.70 2.55 2jxwA12 ASP 75 H -0.03 0.24 0.05 -0.55 8.40 8.11 2jxwA12 ASP 75 HA -0.00 0.24 0.72 -0.75 4.63 4.84 2jxwA12 ASP 75 HB2 -0.02 -0.00 -0.14 -0.04 2.71 2.50 2jxwA12 ASP 75 HB3 -0.01 0.04 0.06 -0.04 2.70 2.74