============================================================================= 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 1.040 107.379 -1.474 -2.191 -99.200 -91.000 TRP6 7 1.020 108.580 -2.159 -0.278 -99.200 -91.000 TYR 16 0.840 107.225 7.404 14.920 -99.200 -91.000 HIS 17 0.900 102.982 8.793 6.905 -99.200 -91.000 TYR 18 0.840 102.667 0.209 8.783 -99.200 -91.000 TYR 19 0.840 106.210 3.981 3.102 -99.200 -91.000 TYR 20 0.840 103.737 -6.802 4.033 -99.200 -91.000 TRP 29 1.040 109.394 0.498 10.447 -99.200 -91.000 TRP6 29 1.020 107.663 1.349 11.807 -99.200 -91.000 PHE 35 1.000 103.575 4.386 -1.257 -99.200 -91.000 TRP 48 1.040 128.510 3.091 -1.515 -99.200 -91.000 TRP6 48 1.020 130.033 1.587 -2.508 -99.200 -91.000 PHE 57 1.000 138.427 -8.771 10.242 -99.200 -91.000 TYR 59 0.840 129.991 -7.407 4.174 -99.200 -91.000 TYR 60 0.840 130.854 0.409 5.118 -99.200 -91.000 TYR 61 0.840 126.621 -5.413 -3.236 -99.200 -91.000 TRP 70 1.040 136.959 -5.600 1.465 -99.200 -91.000 TRP6 70 1.020 136.165 -6.931 3.246 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxwA14 ASP 1 HA -0.00 -0.05 0.20 -0.75 4.63 4.02 2jxwA14 ASP 1 HB2 -0.01 -0.05 0.03 -0.04 2.71 2.64 2jxwA14 ASP 1 HB3 -0.00 0.09 -0.06 -0.04 2.70 2.69 2jxwA14 PRO 2 HA 0.00 0.07 0.43 -0.51 4.44 4.44 2jxwA14 PRO 2 HB2 0.00 -0.02 -0.07 -0.04 2.28 2.15 2jxwA14 PRO 2 HB3 0.00 0.03 0.07 -0.04 2.02 2.09 2jxwA14 PRO 2 HG2 0.00 -0.00 0.02 -0.04 2.03 2.01 2jxwA14 PRO 2 HG3 0.00 0.03 0.04 -0.04 2.03 2.07 2jxwA14 PRO 2 HD2 -0.00 0.08 0.17 -0.04 3.68 3.89 2jxwA14 PRO 2 HD3 -0.00 0.12 0.13 -0.04 3.65 3.86 2jxwA14 SER 3 H 0.01 0.19 0.07 -0.55 8.46 8.18 2jxwA14 SER 3 HA 0.01 0.06 0.74 -0.75 4.49 4.54 2jxwA14 SER 3 HB2 0.00 0.17 -0.20 -0.04 3.95 3.88 2jxwA14 SER 3 HB3 0.01 0.01 0.15 -0.04 3.93 4.06 2jxwA14 LYS 4 H 0.03 0.17 -0.05 -0.55 8.42 8.02 2jxwA14 LYS 4 HA 0.03 0.22 0.80 -0.75 4.32 4.62 2jxwA14 LYS 4 HB2 0.02 0.03 0.04 -0.04 1.87 1.92 2jxwA14 LYS 4 HB3 0.01 0.06 0.17 -0.04 1.79 1.99 2jxwA14 LYS 4 HG2 0.01 0.12 -0.18 -0.04 1.46 1.37 2jxwA14 LYS 4 HG3 0.01 -0.13 -0.34 -0.04 1.46 0.96 2jxwA14 LYS 4 HD2 0.00 -0.02 -0.06 -0.04 1.69 1.57 2jxwA14 LYS 4 HD3 -0.00 0.03 -0.01 -0.04 1.68 1.66 2jxwA14 LYS 4 HE2 0.00 0.03 0.01 -0.04 2.99 2.98 2jxwA14 LYS 4 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 2jxwA14 GLY 5 H 0.08 0.04 -0.09 -0.55 8.43 7.92 2jxwA14 GLY 5 HA2 0.30 -0.02 0.29 -0.51 4.01 4.07 2jxwA14 GLY 5 HA3 0.26 0.23 0.71 -0.51 4.01 4.70 2jxwA14 ARG 6 H -0.00 0.08 0.09 -0.55 8.46 8.07 2jxwA14 ARG 6 HA 0.05 0.21 0.55 -0.75 4.34 4.39 2jxwA14 ARG 6 HB2 -0.14 -0.07 0.24 -0.04 1.90 1.90 2jxwA14 ARG 6 HB3 -0.14 -0.07 0.24 -0.04 1.80 1.79 2jxwA14 ARG 6 HG2 -0.04 0.04 0.03 -0.04 1.67 1.67 2jxwA14 ARG 6 HG3 -0.00 0.08 -0.00 -0.04 1.67 1.71 2jxwA14 ARG 6 HD2 -0.04 -0.12 0.09 -0.04 3.22 3.11 2jxwA14 ARG 6 HD3 -0.03 0.14 0.04 -0.04 3.22 3.33 2jxwA14 TRP 7 H 0.35 0.58 0.17 -0.55 7.97 8.52 2jxwA14 TRP 7 HA 0.04 0.39 1.09 -0.75 4.62 5.39 2jxwA14 TRP 7 HB2 0.25 0.04 0.02 -0.04 3.23 3.50 2jxwA14 TRP 7 HB3 -0.06 -0.00 -0.06 -0.04 3.23 3.07 2jxwA14 TRP 7 HD1 0.04 0.00 -0.40 -0.04 7.22 6.82 2jxwA14 TRP 7 HE1 -0.02 -0.00 -0.11 -0.04 10.20 10.03 2jxwA14 TRP 7 HE3 -0.02 -0.02 -0.30 -0.04 7.59 7.21 2jxwA14 TRP 7 HZ2 -0.03 0.01 -0.06 -0.04 7.44 7.32 2jxwA14 TRP 7 HZ3 -0.02 0.07 -0.18 -0.04 7.13 6.96 2jxwA14 TRP 7 HH2 -0.03 0.04 -0.07 -0.04 7.19 7.08 2jxwA14 VAL 8 H 0.23 0.38 0.33 -0.55 8.24 8.62 2jxwA14 VAL 8 HA 0.29 0.20 0.99 -0.75 4.13 4.85 2jxwA14 VAL 8 HB 0.12 0.01 -0.04 -0.04 2.12 2.17 2jxwA14 VAL 8 HG13 0.11 0.02 0.03 -0.04 0.97 1.08 2jxwA14 VAL 8 HG23 0.04 0.04 -0.04 -0.04 0.95 0.95 2jxwA14 GLU 9 H 0.19 0.17 0.17 -0.55 8.60 8.58 2jxwA14 GLU 9 HA -0.23 0.21 0.80 -0.75 4.29 4.32 2jxwA14 GLU 9 HB2 -0.03 -0.01 0.01 -0.04 2.09 2.02 2jxwA14 GLU 9 HB3 0.17 -0.01 0.11 -0.04 1.99 2.22 2jxwA14 GLU 9 HG2 -0.23 0.00 -0.29 -0.04 2.34 1.78 2jxwA14 GLU 9 HG3 -0.21 0.02 -0.06 -0.04 2.34 2.04 2jxwA14 GLY 10 H -0.83 0.74 0.40 -0.55 8.43 8.19 2jxwA14 GLY 10 HA2 -0.35 0.13 0.94 -0.51 4.01 4.22 2jxwA14 GLY 10 HA3 -1.06 0.02 0.28 -0.51 4.01 2.74 2jxwA14 ILE 11 H -0.15 0.14 0.18 -0.55 8.25 7.87 2jxwA14 ILE 11 HA -0.18 0.23 0.90 -0.75 4.18 4.37 2jxwA14 ILE 11 HB -0.05 -0.03 0.06 -0.04 1.89 1.84 2jxwA14 ILE 11 HG12 -0.19 -0.05 -0.01 -0.04 1.49 1.20 2jxwA14 ILE 11 HG13 -0.11 0.01 -0.02 -0.04 1.21 1.04 2jxwA14 ILE 11 HG23 -0.02 0.01 -0.06 -0.04 0.93 0.81 2jxwA14 ILE 11 HD13 -0.56 0.03 -0.14 -0.04 0.88 0.16 2jxwA14 THR 12 H 0.14 0.48 0.37 -0.55 8.28 8.72 2jxwA14 THR 12 HA 0.13 0.16 0.94 -0.75 4.39 4.88 2jxwA14 THR 12 HB 0.45 0.03 0.05 -0.04 4.32 4.81 2jxwA14 THR 12 HG23 0.14 -0.01 0.06 -0.04 1.22 1.36 2jxwA14 SER 13 H 0.13 0.12 0.15 -0.55 8.46 8.31 2jxwA14 SER 13 HA 0.04 0.06 0.35 -0.75 4.49 4.18 2jxwA14 SER 13 HB2 0.11 0.02 0.03 -0.04 3.95 4.07 2jxwA14 SER 13 HB3 0.05 0.01 0.11 -0.04 3.93 4.06 2jxwA14 GLU 14 H -0.01 0.13 0.12 -0.55 8.60 8.29 2jxwA14 GLU 14 HA -0.08 0.01 0.42 -0.75 4.29 3.89 2jxwA14 GLU 14 HB2 -0.64 0.11 0.27 -0.04 2.09 1.79 2jxwA14 GLU 14 HB3 -0.17 -0.00 0.05 -0.04 1.99 1.82 2jxwA14 GLU 14 HG2 0.04 -0.04 -0.14 -0.04 2.34 2.15 2jxwA14 GLU 14 HG3 0.15 0.04 -0.63 -0.04 2.34 1.86 2jxwA14 GLY 15 H -0.33 0.52 -0.28 -0.55 8.43 7.79 2jxwA14 GLY 15 HA2 -0.04 0.02 0.24 -0.51 4.01 3.72 2jxwA14 GLY 15 HA3 -0.16 0.14 0.82 -0.51 4.01 4.30 2jxwA14 TYR 16 H 0.06 0.30 0.19 -0.55 8.29 8.29 2jxwA14 TYR 16 HA 0.20 0.20 0.99 -0.75 4.56 5.20 2jxwA14 TYR 16 HB2 0.43 -0.05 0.05 -0.04 3.06 3.46 2jxwA14 TYR 16 HB3 0.42 0.05 0.03 -0.04 2.98 3.44 2jxwA14 TYR 16 HD2 0.13 0.04 -0.01 -0.04 7.15 7.27 2jxwA14 TYR 16 HE2 0.02 -0.01 -0.06 -0.04 6.85 6.76 2jxwA14 HIS 17 H 0.35 0.20 0.17 -0.55 8.41 8.59 2jxwA14 HIS 17 HA -0.11 0.30 1.07 -0.75 4.63 5.14 2jxwA14 HIS 17 HB2 -0.03 -0.02 0.16 -0.04 3.26 3.33 2jxwA14 HIS 17 HB3 -0.33 0.01 -0.03 -0.04 3.20 2.81 2jxwA14 HIS 17 HD2 0.04 -0.12 -0.61 -0.04 6.97 6.23 2jxwA14 HIS 17 HE1 0.03 -0.00 -0.06 -0.04 7.75 7.67 2jxwA14 TYR 18 H -0.39 0.63 0.33 -0.55 8.29 8.31 2jxwA14 TYR 18 HA -0.64 0.16 1.04 -0.75 4.56 4.37 2jxwA14 TYR 18 HB2 -1.33 0.15 0.13 -0.04 3.06 1.97 2jxwA14 TYR 18 HB3 -1.48 -0.06 -0.05 -0.04 2.98 1.34 2jxwA14 TYR 18 HD2 -0.34 0.05 -0.25 -0.04 7.15 6.57 2jxwA14 TYR 18 HE2 -0.15 0.08 -0.25 -0.04 6.85 6.48 2jxwA14 TYR 19 H -0.19 0.62 0.25 -0.55 8.29 8.43 2jxwA14 TYR 19 HA -0.20 0.47 1.11 -0.75 4.56 5.19 2jxwA14 TYR 19 HB2 0.02 -0.06 -0.06 -0.04 3.06 2.92 2jxwA14 TYR 19 HB3 0.06 -0.03 -0.04 -0.04 2.98 2.93 2jxwA14 TYR 19 HD2 -0.42 0.00 -0.41 -0.04 7.15 6.29 2jxwA14 TYR 19 HE2 -0.29 -0.03 -0.24 -0.04 6.85 6.24 2jxwA14 TYR 20 H 0.27 0.38 0.34 -0.55 8.29 8.74 2jxwA14 TYR 20 HA 0.09 0.20 1.05 -0.75 4.56 5.15 2jxwA14 TYR 20 HB2 0.08 0.04 -0.11 -0.04 3.06 3.03 2jxwA14 TYR 20 HB3 0.01 -0.00 0.05 -0.04 2.98 2.99 2jxwA14 TYR 20 HD2 -0.03 -0.04 -0.23 -0.04 7.15 6.81 2jxwA14 TYR 20 HE2 -0.05 0.01 -0.24 -0.04 6.85 6.54 2jxwA14 ASP 21 H -1.05 0.41 0.18 -0.55 8.40 7.40 2jxwA14 ASP 21 HA -1.03 0.41 1.14 -0.75 4.63 4.39 2jxwA14 ASP 21 HB2 -2.78 0.09 0.01 -0.04 2.71 -0.02 2jxwA14 ASP 21 HB3 -0.88 -0.11 0.23 -0.04 2.70 1.89 2jxwA14 LEU 22 H -0.42 0.41 0.25 -0.55 8.37 8.06 2jxwA14 LEU 22 HA -0.15 0.16 0.61 -0.75 4.35 4.22 2jxwA14 LEU 22 HB2 -0.03 0.07 0.02 -0.04 1.64 1.66 2jxwA14 LEU 22 HB3 0.06 0.02 0.04 -0.04 1.64 1.72 2jxwA14 LEU 22 HG -0.17 -0.12 0.18 -0.04 1.64 1.49 2jxwA14 LEU 22 HD13 -0.04 0.02 -0.03 -0.04 0.93 0.83 2jxwA14 LEU 22 HD23 -0.02 0.02 -0.02 -0.04 0.89 0.83 2jxwA14 ILE 23 H -0.34 0.03 0.04 -0.55 8.25 7.43 2jxwA14 ILE 23 HA -0.11 0.14 0.40 -0.75 4.18 3.86 2jxwA14 ILE 23 HB -0.21 -0.08 0.07 -0.04 1.89 1.63 2jxwA14 ILE 23 HG12 -0.09 0.10 0.07 -0.04 1.49 1.54 2jxwA14 ILE 23 HG13 -0.18 -0.06 0.15 -0.04 1.21 1.08 2jxwA14 ILE 23 HG23 -0.06 0.03 -0.06 -0.04 0.93 0.80 2jxwA14 ILE 23 HD13 -0.17 -0.01 0.09 -0.04 0.88 0.75 2jxwA14 SER 24 H -0.29 -0.11 -0.24 -0.55 8.46 7.28 2jxwA14 SER 24 HA -0.08 0.25 0.81 -0.75 4.49 4.71 2jxwA14 SER 24 HB2 -0.16 -0.11 0.03 -0.04 3.95 3.67 2jxwA14 SER 24 HB3 -0.08 0.05 -0.11 -0.04 3.93 3.75 2jxwA14 GLY 25 H -0.35 0.01 -0.10 -0.55 8.43 7.44 2jxwA14 GLY 25 HA2 -0.23 0.08 0.39 -0.51 4.01 3.73 2jxwA14 GLY 25 HA3 -0.04 0.15 0.66 -0.51 4.01 4.26 2jxwA14 ALA 26 H -0.44 0.11 0.19 -0.55 8.40 7.71 2jxwA14 ALA 26 HA 0.03 0.19 0.92 -0.75 4.34 4.72 2jxwA14 ALA 26 HB3 0.01 0.03 -0.06 -0.04 1.41 1.35 2jxwA14 SER 27 H 0.14 0.17 0.17 -0.55 8.46 8.39 2jxwA14 SER 27 HA 0.22 0.11 0.88 -0.75 4.49 4.95 2jxwA14 SER 27 HB2 0.04 0.08 0.05 -0.04 3.95 4.08 2jxwA14 SER 27 HB3 0.25 -0.02 0.07 -0.04 3.93 4.19 2jxwA14 GLN 28 H 0.17 0.97 0.51 -0.55 8.47 9.57 2jxwA14 GLN 28 HA 0.26 0.18 0.91 -0.75 4.36 4.95 2jxwA14 GLN 28 HB2 0.40 0.03 -0.08 -0.04 2.15 2.46 2jxwA14 GLN 28 HB3 0.21 0.00 0.02 -0.04 2.02 2.22 2jxwA14 GLN 28 HG2 0.09 0.05 0.10 -0.04 2.40 2.60 2jxwA14 GLN 28 HG3 0.20 -0.03 0.18 -0.04 2.39 2.70 2jxwA14 GLN 28 HE21 0.00 0.00 -0.04 -0.04 6.97 6.89 2jxwA14 GLN 28 HE22 0.31 -0.01 -0.06 -0.04 7.69 7.89 2jxwA14 TRP 29 H 0.35 0.13 0.21 -0.55 7.97 8.12 2jxwA14 TRP 29 HA 0.08 0.19 0.99 -0.75 4.62 5.13 2jxwA14 TRP 29 HB2 0.03 -0.01 0.05 -0.04 3.23 3.27 2jxwA14 TRP 29 HB3 0.02 0.04 0.16 -0.04 3.23 3.41 2jxwA14 TRP 29 HD1 0.05 -0.02 -0.19 -0.04 7.22 7.03 2jxwA14 TRP 29 HE1 0.00 0.01 -0.13 -0.04 10.20 10.04 2jxwA14 TRP 29 HE3 0.04 0.02 -0.10 -0.04 7.59 7.50 2jxwA14 TRP 29 HZ2 -0.11 -0.00 -0.06 -0.04 7.44 7.23 2jxwA14 TRP 29 HZ3 0.10 -0.03 -0.11 -0.04 7.13 7.05 2jxwA14 TRP 29 HH2 -0.08 -0.03 -0.05 -0.04 7.19 7.00 2jxwA14 GLU 30 H 0.22 0.03 0.10 -0.55 8.60 8.41 2jxwA14 GLU 30 HA 0.19 0.22 0.97 -0.75 4.29 4.90 2jxwA14 GLU 30 HB2 0.11 -0.10 0.02 -0.04 2.09 2.09 2jxwA14 GLU 30 HB3 0.03 0.04 -0.09 -0.04 1.99 1.93 2jxwA14 GLU 30 HG2 0.10 0.07 0.10 -0.04 2.34 2.56 2jxwA14 GLU 30 HG3 0.07 -0.02 -0.02 -0.04 2.34 2.33 2jxwA14 LYS 31 H 0.14 0.17 0.09 -0.55 8.42 8.26 2jxwA14 LYS 31 HA -0.73 0.04 0.41 -0.75 4.32 3.29 2jxwA14 LYS 31 HB2 0.08 -0.01 0.13 -0.04 1.87 2.02 2jxwA14 LYS 31 HB3 -0.07 0.05 0.14 -0.04 1.79 1.87 2jxwA14 LYS 31 HG2 -0.26 -0.06 -0.06 -0.04 1.46 1.04 2jxwA14 LYS 31 HG3 -0.66 -0.04 -0.02 -0.04 1.46 0.70 2jxwA14 LYS 31 HD2 0.05 -0.01 0.05 -0.04 1.69 1.73 2jxwA14 LYS 31 HD3 0.07 0.16 0.06 -0.04 1.68 1.92 2jxwA14 LYS 31 HE2 0.27 0.02 -0.02 -0.04 2.99 3.22 2jxwA14 LYS 31 HE3 0.24 -0.05 -0.05 -0.04 2.99 3.09 2jxwA14 PRO 32 HA -0.25 0.15 0.32 -0.51 4.44 4.14 2jxwA14 PRO 32 HB2 -0.55 -0.19 0.03 -0.04 2.28 1.52 2jxwA14 PRO 32 HB3 -0.48 0.07 0.11 -0.04 2.02 1.68 2jxwA14 PRO 32 HG2 -1.90 -0.01 0.03 -0.04 2.03 0.11 2jxwA14 PRO 32 HG3 -0.97 0.13 0.08 -0.04 2.03 1.23 2jxwA14 PRO 32 HD2 -0.80 -0.03 0.15 -0.04 3.68 2.96 2jxwA14 PRO 32 HD3 -0.76 0.30 0.31 -0.04 3.65 3.46 2jxwA14 GLU 33 H -0.17 0.16 0.06 -0.55 8.60 8.10 2jxwA14 GLU 33 HA -0.09 0.20 0.57 -0.75 4.29 4.22 2jxwA14 GLU 33 HB2 -0.06 0.09 0.13 -0.04 2.09 2.21 2jxwA14 GLU 33 HB3 -0.07 0.02 0.03 -0.04 1.99 1.94 2jxwA14 GLU 33 HG2 -0.06 -0.00 -0.13 -0.04 2.34 2.10 2jxwA14 GLU 33 HG3 -0.05 0.03 0.01 -0.04 2.34 2.28 2jxwA14 GLY 34 H -0.18 -0.07 -0.72 -0.55 8.43 6.92 2jxwA14 GLY 34 HA2 -0.04 0.28 0.81 -0.51 4.01 4.55 2jxwA14 GLY 34 HA3 -0.04 -0.02 0.17 -0.51 4.01 3.61 2jxwA14 PHE 35 H -0.13 -0.08 -0.05 -0.55 8.34 7.53 2jxwA14 PHE 35 HA -0.06 0.14 0.41 -0.75 4.62 4.35 2jxwA14 PHE 35 HB2 -0.38 -0.06 0.07 -0.04 3.15 2.74 2jxwA14 PHE 35 HB3 -0.39 -0.05 0.07 -0.04 3.06 2.64 2jxwA14 PHE 35 HD2 -0.03 0.01 -0.10 -0.04 7.28 7.12 2jxwA14 PHE 35 HE2 0.11 0.09 -0.03 -0.04 7.38 7.51 2jxwA14 PHE 35 HZ 0.10 -0.05 0.02 -0.04 7.32 7.35 2jxwA14 GLN 36 H 0.04 0.10 -0.24 -0.55 8.47 7.82 2jxwA14 GLN 36 HA -0.07 0.19 0.54 -0.75 4.36 4.27 2jxwA14 GLN 36 HB2 0.19 -0.08 0.00 -0.04 2.15 2.22 2jxwA14 GLN 36 HB3 0.03 -0.01 0.07 -0.04 2.02 2.07 2jxwA14 GLN 36 HG2 -0.18 0.13 0.12 -0.04 2.40 2.43 2jxwA14 GLN 36 HG3 -0.44 -0.04 -0.35 -0.04 2.39 1.52 2jxwA14 GLN 36 HE21 -0.01 0.03 -0.01 -0.04 6.97 6.93 2jxwA14 GLN 36 HE22 0.02 -0.03 -0.02 -0.04 7.69 7.62 2jxwA14 GLY 37 H -0.04 0.28 -0.12 -0.55 8.43 8.00 2jxwA14 GLY 37 HA2 -0.02 0.14 0.76 -0.51 4.01 4.37 2jxwA14 GLY 37 HA3 -0.04 0.05 0.22 -0.51 4.01 3.73 2jxwA14 ASP 38 H -0.02 0.07 0.10 -0.55 8.40 8.00 2jxwA14 ASP 38 HA -0.02 0.07 0.45 -0.75 4.63 4.38 2jxwA14 ASP 38 HB2 -0.02 0.08 0.05 -0.04 2.71 2.78 2jxwA14 ASP 38 HB3 -0.01 -0.07 0.16 -0.04 2.70 2.73 2jxwA14 LEU 39 H -0.02 0.02 0.14 -0.55 8.37 7.97 2jxwA14 LEU 39 HA -0.02 0.08 0.42 -0.75 4.35 4.08 2jxwA14 LEU 39 HB2 -0.01 0.05 0.12 -0.04 1.64 1.76 2jxwA14 LEU 39 HB3 -0.01 -0.01 0.14 -0.04 1.64 1.72 2jxwA14 LEU 39 HG -0.01 -0.08 0.06 -0.04 1.64 1.57 2jxwA14 LEU 39 HD13 -0.01 0.06 -0.06 -0.04 0.93 0.87 2jxwA14 LEU 39 HD23 -0.01 -0.01 0.05 -0.04 0.89 0.88 2jxwA14 LYS 40 H -0.02 0.06 0.17 -0.55 8.42 8.07 2jxwA14 LYS 40 HA -0.02 0.13 0.53 -0.75 4.32 4.20 2jxwA14 LYS 40 HB2 -0.02 -0.03 0.06 -0.04 1.87 1.83 2jxwA14 LYS 40 HB3 -0.02 0.01 0.08 -0.04 1.79 1.81 2jxwA14 LYS 40 HG2 -0.03 0.10 0.02 -0.04 1.46 1.51 2jxwA14 LYS 40 HG3 -0.02 -0.02 0.08 -0.04 1.46 1.46 2jxwA14 LYS 40 HD2 -0.02 -0.02 0.01 -0.04 1.69 1.62 2jxwA14 LYS 40 HD3 -0.03 -0.01 0.02 -0.04 1.68 1.62 2jxwA14 LYS 40 HE2 -0.03 0.09 0.02 -0.04 2.99 3.03 2jxwA14 LYS 40 HE3 -0.02 0.01 0.02 -0.04 2.99 2.96 2jxwA14 LYS 41 H -0.02 0.27 0.15 -0.55 8.42 8.26 2jxwA14 LYS 41 HA -0.02 0.09 0.48 -0.75 4.32 4.12 2jxwA14 LYS 41 HB2 -0.01 0.14 -0.42 -0.04 1.87 1.53 2jxwA14 LYS 41 HB3 -0.01 0.06 -0.14 -0.04 1.79 1.66 2jxwA14 LYS 41 HG2 -0.01 -0.13 0.08 -0.04 1.46 1.36 2jxwA14 LYS 41 HG3 -0.01 -0.03 0.18 -0.04 1.46 1.56 2jxwA14 LYS 41 HD2 -0.01 0.05 -0.06 -0.04 1.69 1.64 2jxwA14 LYS 41 HD3 -0.01 -0.03 0.02 -0.04 1.68 1.62 2jxwA14 LYS 41 HE2 -0.01 0.20 0.07 -0.04 2.99 3.20 2jxwA14 LYS 41 HE3 -0.01 -0.02 0.00 -0.04 2.99 2.92 2jxwA14 THR 42 H -0.01 0.14 0.12 -0.55 8.28 7.98 2jxwA14 THR 42 HA -0.03 0.14 0.52 -0.75 4.39 4.27 2jxwA14 THR 42 HB -0.01 0.01 0.02 -0.04 4.32 4.30 2jxwA14 THR 42 HG23 -0.02 0.01 0.03 -0.04 1.22 1.21 2jxwA14 ALA 43 H -0.01 0.03 -0.08 -0.55 8.40 7.80 2jxwA14 ALA 43 HA 0.00 0.12 0.66 -0.75 4.34 4.38 2jxwA14 ALA 43 HB3 0.00 0.01 0.06 -0.04 1.41 1.44 2jxwA14 VAL 44 H -0.01 0.29 0.12 -0.55 8.24 8.09 2jxwA14 VAL 44 HA -0.01 0.13 0.87 -0.75 4.13 4.37 2jxwA14 VAL 44 HB -0.04 -0.04 0.01 -0.04 2.12 2.01 2jxwA14 VAL 44 HG13 -0.03 0.02 -0.06 -0.04 0.97 0.85 2jxwA14 VAL 44 HG23 -0.03 0.04 -0.30 -0.04 0.95 0.61 2jxwA14 LYS 45 H 0.00 0.15 0.08 -0.55 8.42 8.10 2jxwA14 LYS 45 HA 0.04 0.06 0.52 -0.75 4.32 4.19 2jxwA14 LYS 45 HB2 0.02 -0.02 0.10 -0.04 1.87 1.92 2jxwA14 LYS 45 HB3 0.01 0.02 0.07 -0.04 1.79 1.86 2jxwA14 LYS 45 HG2 0.00 -0.00 0.07 -0.04 1.46 1.49 2jxwA14 LYS 45 HG3 0.00 0.05 -0.13 -0.04 1.46 1.34 2jxwA14 LYS 45 HD2 0.00 0.02 -0.03 -0.04 1.69 1.65 2jxwA14 LYS 45 HD3 0.01 -0.01 -0.00 -0.04 1.68 1.63 2jxwA14 LYS 45 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 2jxwA14 LYS 45 HE3 0.00 0.01 0.00 -0.04 2.99 2.97 2jxwA14 THR 46 H 0.06 0.12 0.17 -0.55 8.28 8.08 2jxwA14 THR 46 HA 0.08 0.00 0.40 -0.75 4.39 4.12 2jxwA14 THR 46 HB 0.03 0.03 0.19 -0.04 4.32 4.53 2jxwA14 THR 46 HG23 0.02 -0.01 -0.00 -0.04 1.22 1.19 2jxwA14 VAL 47 H 0.14 0.07 -0.09 -0.55 8.24 7.81 2jxwA14 VAL 47 HA -0.09 0.23 0.75 -0.75 4.13 4.28 2jxwA14 VAL 47 HB -0.09 0.20 -0.09 -0.04 2.12 2.10 2jxwA14 VAL 47 HG13 -0.32 -0.02 -0.01 -0.04 0.97 0.58 2jxwA14 VAL 47 HG23 -0.29 -0.04 0.16 -0.04 0.95 0.74 2jxwA14 TRP 48 H 0.21 0.06 -0.15 -0.55 7.97 7.54 2jxwA14 TRP 48 HA -0.03 0.36 1.15 -0.75 4.62 5.34 2jxwA14 TRP 48 HB2 -0.13 -0.05 0.05 -0.04 3.23 3.06 2jxwA14 TRP 48 HB3 -0.05 0.04 -0.01 -0.04 3.23 3.17 2jxwA14 TRP 48 HD1 -0.08 -0.14 -0.02 -0.04 7.22 6.95 2jxwA14 TRP 48 HE1 -0.06 0.02 -0.02 -0.04 10.20 10.10 2jxwA14 TRP 48 HE3 -0.01 -0.00 -0.46 -0.04 7.59 7.08 2jxwA14 TRP 48 HZ2 -0.05 0.01 -0.02 -0.04 7.44 7.33 2jxwA14 TRP 48 HZ3 -0.05 0.12 -0.14 -0.04 7.13 7.02 2jxwA14 TRP 48 HH2 -0.04 0.02 -0.05 -0.04 7.19 7.08 2jxwA14 VAL 49 H 0.25 0.48 0.32 -0.55 8.24 8.74 2jxwA14 VAL 49 HA 0.13 0.18 0.89 -0.75 4.13 4.57 2jxwA14 VAL 49 HB 0.11 0.02 -0.04 -0.04 2.12 2.17 2jxwA14 VAL 49 HG13 0.19 0.01 -0.04 -0.04 0.97 1.10 2jxwA14 VAL 49 HG23 0.04 0.03 -0.08 -0.04 0.95 0.90 2jxwA14 GLU 50 H 0.10 0.16 0.15 -0.55 8.60 8.46 2jxwA14 GLU 50 HA 0.03 0.16 0.77 -0.75 4.29 4.50 2jxwA14 GLU 50 HB2 0.27 -0.01 0.04 -0.04 2.09 2.35 2jxwA14 GLU 50 HB3 0.05 -0.02 0.15 -0.04 1.99 2.12 2jxwA14 GLU 50 HG2 -0.20 0.13 -0.12 -0.04 2.34 2.10 2jxwA14 GLU 50 HG3 0.12 -0.02 -0.05 -0.04 2.34 2.35 2jxwA14 GLY 51 H -0.68 0.79 0.43 -0.55 8.43 8.43 2jxwA14 GLY 51 HA2 -0.34 0.16 0.94 -0.51 4.01 4.25 2jxwA14 GLY 51 HA3 -1.52 0.02 0.29 -0.51 4.01 2.28 2jxwA14 LEU 52 H -0.01 0.18 0.17 -0.55 8.37 8.15 2jxwA14 LEU 52 HA 0.03 0.18 0.97 -0.75 4.35 4.78 2jxwA14 LEU 52 HB2 -0.01 -0.01 -0.01 -0.04 1.64 1.57 2jxwA14 LEU 52 HB3 0.04 -0.01 -0.01 -0.04 1.64 1.62 2jxwA14 LEU 52 HG 0.01 0.00 -0.05 -0.04 1.64 1.56 2jxwA14 LEU 52 HD13 -0.02 0.00 -0.11 -0.04 0.93 0.76 2jxwA14 LEU 52 HD23 -0.01 0.01 -0.14 -0.04 0.89 0.72 2jxwA14 SER 53 H 0.20 0.44 0.25 -0.55 8.46 8.80 2jxwA14 SER 53 HA 0.18 0.14 0.94 -0.75 4.49 4.99 2jxwA14 SER 53 HB2 0.48 0.08 0.06 -0.04 3.95 4.53 2jxwA14 SER 53 HB3 0.50 -0.03 0.11 -0.04 3.93 4.47 2jxwA14 GLU 54 H 0.11 0.13 0.16 -0.55 8.60 8.45 2jxwA14 GLU 54 HA -0.01 0.04 0.33 -0.75 4.29 3.90 2jxwA14 GLU 54 HB2 0.08 -0.00 0.14 -0.04 2.09 2.28 2jxwA14 GLU 54 HB3 0.03 0.05 -0.01 -0.04 1.99 2.02 2jxwA14 GLU 54 HG2 0.01 0.00 0.08 -0.04 2.34 2.39 2jxwA14 GLU 54 HG3 0.04 0.02 0.08 -0.04 2.34 2.44 2jxwA14 ASP 55 H -0.09 0.13 0.11 -0.55 8.40 8.00 2jxwA14 ASP 55 HA -0.16 0.01 0.41 -0.75 4.63 4.14 2jxwA14 ASP 55 HB2 -0.14 -0.04 -0.37 -0.04 2.71 2.12 2jxwA14 ASP 55 HB3 -1.26 0.06 0.19 -0.04 2.70 1.64 2jxwA14 GLY 56 H -0.67 0.47 -0.46 -0.55 8.43 7.22 2jxwA14 GLY 56 HA2 -0.17 -0.00 0.22 -0.51 4.01 3.55 2jxwA14 GLY 56 HA3 -0.24 0.15 0.82 -0.51 4.01 4.23 2jxwA14 PHE 57 H -0.15 0.39 0.14 -0.55 8.34 8.17 2jxwA14 PHE 57 HA 0.10 0.18 0.98 -0.75 4.62 5.14 2jxwA14 PHE 57 HB2 0.28 -0.07 0.10 -0.04 3.15 3.42 2jxwA14 PHE 57 HB3 0.24 0.05 0.01 -0.04 3.06 3.32 2jxwA14 PHE 57 HD2 0.07 0.01 -0.07 -0.04 7.28 7.25 2jxwA14 PHE 57 HE2 0.01 -0.01 -0.07 -0.04 7.38 7.26 2jxwA14 PHE 57 HZ -0.01 -0.02 -0.05 -0.04 7.32 7.20 2jxwA14 THR 58 H 0.18 0.18 0.13 -0.55 8.28 8.22 2jxwA14 THR 58 HA -0.05 0.24 0.81 -0.75 4.39 4.64 2jxwA14 THR 58 HB -0.13 -0.04 0.10 -0.04 4.32 4.21 2jxwA14 THR 58 HG23 -0.28 0.05 -0.02 -0.04 1.22 0.94 2jxwA14 TYR 59 H -0.27 0.53 0.29 -0.55 8.29 8.29 2jxwA14 TYR 59 HA -0.51 0.20 0.98 -0.75 4.56 4.48 2jxwA14 TYR 59 HB2 -1.20 0.07 0.06 -0.04 3.06 1.95 2jxwA14 TYR 59 HB3 -0.69 -0.00 -0.09 -0.04 2.98 2.15 2jxwA14 TYR 59 HD2 -0.15 0.06 -0.34 -0.04 7.15 6.68 2jxwA14 TYR 59 HE2 -0.06 0.10 -0.21 -0.04 6.85 6.64 2jxwA14 TYR 60 H -0.18 0.57 0.30 -0.55 8.29 8.43 2jxwA14 TYR 60 HA -0.05 0.43 1.15 -0.75 4.56 5.33 2jxwA14 TYR 60 HB2 -0.07 -0.06 -0.03 -0.04 3.06 2.87 2jxwA14 TYR 60 HB3 0.16 -0.00 -0.03 -0.04 2.98 3.07 2jxwA14 TYR 60 HD2 -0.05 0.04 -0.36 -0.04 7.15 6.74 2jxwA14 TYR 60 HE2 -0.03 -0.03 -0.13 -0.04 6.85 6.61 2jxwA14 TYR 61 H 0.38 0.44 0.33 -0.55 8.29 8.89 2jxwA14 TYR 61 HA 0.22 0.20 0.98 -0.75 4.56 5.21 2jxwA14 TYR 61 HB2 0.15 0.02 -0.12 -0.04 3.06 3.07 2jxwA14 TYR 61 HB3 0.09 -0.00 0.00 -0.04 2.98 3.03 2jxwA14 TYR 61 HD2 0.02 -0.05 -0.29 -0.04 7.15 6.78 2jxwA14 TYR 61 HE2 -0.02 0.06 -0.31 -0.04 6.85 6.53 2jxwA14 ASN 62 H -1.03 0.29 0.11 -0.55 8.53 7.36 2jxwA14 ASN 62 HA -1.05 0.33 1.12 -0.75 4.76 4.41 2jxwA14 ASN 62 HB2 -1.93 0.14 0.07 -0.04 2.88 1.13 2jxwA14 ASN 62 HB3 -0.83 -0.29 0.23 -0.04 2.79 1.86 2jxwA14 ASN 62 HD21 -0.49 -0.06 0.09 -0.04 7.03 6.52 2jxwA14 ASN 62 HD22 -0.48 0.12 0.07 -0.04 7.74 7.41 2jxwA14 THR 63 H -0.46 0.48 0.25 -0.55 8.28 8.00 2jxwA14 THR 63 HA -0.09 0.11 0.44 -0.75 4.39 4.09 2jxwA14 THR 63 HB -0.05 0.04 0.01 -0.04 4.32 4.27 2jxwA14 THR 63 HG23 0.05 -0.00 -0.06 -0.04 1.22 1.17 2jxwA14 GLU 64 H -0.38 0.04 -0.04 -0.55 8.60 7.67 2jxwA14 GLU 64 HA -0.13 0.13 0.42 -0.75 4.29 3.95 2jxwA14 GLU 64 HB2 -0.23 0.01 0.16 -0.04 2.09 1.99 2jxwA14 GLU 64 HB3 -0.24 -0.13 0.14 -0.04 1.99 1.72 2jxwA14 GLU 64 HG2 -0.10 0.07 0.07 -0.04 2.34 2.34 2jxwA14 GLU 64 HG3 -0.10 0.01 -0.07 -0.04 2.34 2.15 2jxwA14 THR 65 H -0.31 -0.03 -0.04 -0.55 8.28 7.36 2jxwA14 THR 65 HA -0.09 0.15 0.54 -0.75 4.39 4.23 2jxwA14 THR 65 HB -0.07 0.05 -0.04 -0.04 4.32 4.22 2jxwA14 THR 65 HG23 -0.08 0.01 0.01 -0.04 1.22 1.12 2jxwA14 GLY 66 H -0.39 -0.05 -0.03 -0.55 8.43 7.41 2jxwA14 GLY 66 HA2 -0.29 0.17 0.31 -0.51 4.01 3.70 2jxwA14 GLY 66 HA3 0.00 0.20 0.77 -0.51 4.01 4.47 2jxwA14 GLU 67 H -0.35 0.02 0.19 -0.55 8.60 7.91 2jxwA14 GLU 67 HA 0.12 0.19 0.95 -0.75 4.29 4.79 2jxwA14 GLU 67 HB2 0.01 -0.03 -0.15 -0.04 2.09 1.87 2jxwA14 GLU 67 HB3 0.08 -0.00 -0.01 -0.04 1.99 2.01 2jxwA14 GLU 67 HG2 0.11 0.09 0.03 -0.04 2.34 2.53 2jxwA14 GLU 67 HG3 0.08 0.05 0.08 -0.04 2.34 2.51 2jxwA14 SER 68 H 0.19 0.15 0.15 -0.55 8.46 8.40 2jxwA14 SER 68 HA 0.28 0.07 0.68 -0.75 4.49 4.76 2jxwA14 SER 68 HB2 -0.10 0.05 -0.03 -0.04 3.95 3.84 2jxwA14 SER 68 HB3 0.11 -0.00 0.06 -0.04 3.93 4.06 2jxwA14 ARG 69 H 0.06 0.87 0.50 -0.55 8.46 9.34 2jxwA14 ARG 69 HA 0.09 0.16 0.89 -0.75 4.34 4.72 2jxwA14 ARG 69 HB2 0.32 0.04 -0.09 -0.04 1.90 2.13 2jxwA14 ARG 69 HB3 -0.01 -0.04 0.00 -0.04 1.80 1.71 2jxwA14 ARG 69 HG2 -0.22 0.10 0.04 -0.04 1.67 1.56 2jxwA14 ARG 69 HG3 0.06 -0.19 0.16 -0.04 1.67 1.65 2jxwA14 ARG 69 HD2 0.14 0.06 0.03 -0.04 3.22 3.42 2jxwA14 ARG 69 HD3 0.27 0.01 -0.09 -0.04 3.22 3.37 2jxwA14 TRP 70 H 0.23 0.19 0.12 -0.55 7.97 7.96 2jxwA14 TRP 70 HA 0.10 0.21 0.93 -0.75 4.62 5.10 2jxwA14 TRP 70 HB2 0.03 0.00 0.09 -0.04 3.23 3.31 2jxwA14 TRP 70 HB3 0.02 0.03 0.20 -0.04 3.23 3.45 2jxwA14 TRP 70 HD1 0.05 0.01 -0.13 -0.04 7.22 7.12 2jxwA14 TRP 70 HE1 0.03 0.01 -0.12 -0.04 10.20 10.08 2jxwA14 TRP 70 HE3 0.05 0.06 -0.04 -0.04 7.59 7.62 2jxwA14 TRP 70 HZ2 -0.04 -0.01 -0.06 -0.04 7.44 7.29 2jxwA14 TRP 70 HZ3 0.14 -0.00 -0.18 -0.04 7.13 7.04 2jxwA14 TRP 70 HH2 -0.02 -0.02 -0.06 -0.04 7.19 7.04 2jxwA14 GLU 71 H 0.10 0.14 -0.12 -0.55 8.60 8.18 2jxwA14 GLU 71 HA 0.11 0.14 0.72 -0.75 4.29 4.51 2jxwA14 GLU 71 HB2 0.03 -0.10 -0.03 -0.04 2.09 1.96 2jxwA14 GLU 71 HB3 -0.03 0.07 -0.09 -0.04 1.99 1.90 2jxwA14 GLU 71 HG2 0.09 0.19 0.15 -0.04 2.34 2.73 2jxwA14 GLU 71 HG3 0.08 -0.05 -0.12 -0.04 2.34 2.21 2jxwA14 LYS 72 H 0.07 0.15 0.06 -0.55 8.42 8.15 2jxwA14 LYS 72 HA -0.47 0.10 0.39 -0.75 4.32 3.58 2jxwA14 LYS 72 HB2 -0.22 0.05 -0.06 -0.04 1.87 1.59 2jxwA14 LYS 72 HB3 0.08 0.01 0.05 -0.04 1.79 1.89 2jxwA14 LYS 72 HG2 -0.00 -0.05 0.13 -0.04 1.46 1.50 2jxwA14 LYS 72 HG3 -0.07 -0.01 -0.07 -0.04 1.46 1.27 2jxwA14 LYS 72 HD2 0.06 0.02 -0.01 -0.04 1.69 1.72 2jxwA14 LYS 72 HD3 0.04 0.01 0.02 -0.04 1.68 1.70 2jxwA14 LYS 72 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 2jxwA14 LYS 72 HE3 -0.03 -0.02 -0.06 -0.04 2.99 2.84 2jxwA14 PRO 73 HA -0.27 0.07 0.33 -0.51 4.44 4.07 2jxwA14 PRO 73 HB2 -0.32 -0.02 0.21 -0.04 2.28 2.11 2jxwA14 PRO 73 HB3 -0.37 0.03 0.08 -0.04 2.02 1.72 2jxwA14 PRO 73 HG2 -1.17 -0.04 0.08 -0.04 2.03 0.86 2jxwA14 PRO 73 HG3 -1.25 0.08 0.08 -0.04 2.03 0.90 2jxwA14 PRO 73 HD2 -0.63 0.06 0.12 -0.04 3.68 3.19 2jxwA14 PRO 73 HD3 -0.78 0.18 0.24 -0.04 3.65 3.26 2jxwA14 ASP 74 H -0.12 0.36 0.35 -0.55 8.40 8.43 2jxwA14 ASP 74 HA -0.08 0.11 0.81 -0.75 4.63 4.71 2jxwA14 ASP 74 HB2 -0.07 0.13 0.09 -0.04 2.71 2.82 2jxwA14 ASP 74 HB3 -0.05 -0.03 0.05 -0.04 2.70 2.64 2jxwA14 ASP 75 H -0.05 0.27 0.04 -0.55 8.40 8.12 2jxwA14 ASP 75 HA -0.03 0.24 0.65 -0.75 4.63 4.74 2jxwA14 ASP 75 HB2 -0.03 0.01 -0.07 -0.04 2.71 2.57 2jxwA14 ASP 75 HB3 -0.02 0.01 0.03 -0.04 2.70 2.68