============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. HIS 10 0.900 11.760 6.570 -7.099 -99.200 -91.000 TYR 11 0.840 14.295 2.091 -2.056 -99.200 -91.000 TRP 16 1.040 -4.146 3.798 -6.543 -99.200 -91.000 TRP6 16 1.020 -5.904 3.450 -5.026 -99.200 -91.000 TYR 22 0.840 -13.648 -9.264 -1.951 -99.200 -91.000 TRP 24 1.040 -6.935 -3.016 -8.287 -99.200 -91.000 TRP6 24 1.020 -4.934 -2.997 -9.515 -99.200 -91.000 TRP 25 1.040 -5.086 -1.432 1.441 -99.200 -91.000 TRP6 25 1.020 -7.175 -1.797 2.448 -99.200 -91.000 HIS 44 0.900 15.404 -9.247 -3.945 -99.200 -91.000 PHE 49 1.000 9.065 -1.927 -5.799 -99.200 -91.000 PHE 52 1.000 3.025 1.511 6.267 -99.200 -91.000 PHE 53 1.000 0.617 -4.200 0.782 -99.200 -91.000 PHE 54 1.000 -0.119 4.194 1.909 -99.200 -91.000 HIS 57 0.900 -1.464 1.218 9.746 -99.200 -91.000 TYR 59 0.840 6.870 -1.700 7.156 -99.200 -91.000 TYR 60 0.840 2.772 -7.694 3.541 -99.200 -91.000 TRP 61 1.040 11.053 -7.451 1.036 -99.200 -91.000 TRP6 61 1.020 12.876 -6.193 0.257 -99.200 -91.000 HIS 63 0.900 5.474 -9.282 -9.289 -99.200 -91.000 PHE 68 1.000 -2.251 1.065 -13.161 -99.200 -91.000 TYR 70 0.840 -2.851 8.754 -4.692 -99.200 -91.000 PHE 77 1.000 -15.221 4.490 -10.025 -99.200 -91.000 PHE 88 1.000 -10.731 1.381 -0.206 -99.200 -91.000 PHE 99 1.000 0.721 12.535 -4.257 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2daqA17 GLY 1 HA2 0.01 -0.06 0.14 -0.51 4.01 3.60 2daqA17 GLY 1 HA3 0.01 -0.04 0.15 -0.51 4.01 3.61 2daqA17 SER 2 H 0.01 0.05 0.09 -0.55 8.46 8.06 2daqA17 SER 2 HA 0.01 0.23 0.86 -0.75 4.49 4.83 2daqA17 SER 2 HB2 0.01 -0.01 -0.13 -0.04 3.95 3.78 2daqA17 SER 2 HB3 0.00 -0.07 0.08 -0.04 3.93 3.90 2daqA17 SER 3 H 0.00 0.11 0.22 -0.55 8.46 8.25 2daqA17 SER 3 HA 0.00 0.29 1.01 -0.75 4.49 5.04 2daqA17 SER 3 HB2 0.00 -0.02 -0.03 -0.04 3.95 3.86 2daqA17 SER 3 HB3 0.00 -0.01 -0.02 -0.04 3.93 3.86 2daqA17 GLY 4 H -0.00 0.28 0.14 -0.55 8.43 8.31 2daqA17 GLY 4 HA2 0.00 0.04 0.48 -0.51 4.01 4.02 2daqA17 GLY 4 HA3 0.00 0.09 0.29 -0.51 4.01 3.87 2daqA17 SER 5 H -0.00 0.21 0.03 -0.55 8.46 8.15 2daqA17 SER 5 HA -0.02 0.20 0.91 -0.75 4.49 4.82 2daqA17 SER 5 HB2 -0.01 -0.06 -0.08 -0.04 3.95 3.77 2daqA17 SER 5 HB3 -0.01 0.00 0.15 -0.04 3.93 4.03 2daqA17 SER 6 H -0.02 0.36 0.11 -0.55 8.46 8.36 2daqA17 SER 6 HA -0.00 0.13 0.56 -0.75 4.49 4.43 2daqA17 SER 6 HB2 0.01 0.02 -0.05 -0.04 3.95 3.89 2daqA17 SER 6 HB3 0.01 0.12 -0.04 -0.04 3.93 3.98 2daqA17 GLY 7 H 0.01 0.19 0.08 -0.55 8.43 8.17 2daqA17 GLY 7 HA2 0.04 0.14 0.68 -0.51 4.01 4.36 2daqA17 GLY 7 HA3 0.04 0.05 0.39 -0.51 4.01 3.98 2daqA17 LYS 8 H 0.04 0.40 0.00 -0.55 8.42 8.31 2daqA17 LYS 8 HA 0.07 0.17 0.85 -0.75 4.32 4.65 2daqA17 LYS 8 HB2 0.04 0.06 0.03 -0.04 1.87 1.95 2daqA17 LYS 8 HB3 0.07 0.01 0.17 -0.04 1.79 2.00 2daqA17 LYS 8 HG2 0.05 0.06 -0.12 -0.04 1.46 1.41 2daqA17 LYS 8 HG3 0.03 -0.08 -0.26 -0.04 1.46 1.12 2daqA17 LYS 8 HD2 0.04 -0.02 -0.06 -0.04 1.69 1.61 2daqA17 LYS 8 HD3 0.05 0.02 -0.01 -0.04 1.68 1.70 2daqA17 LYS 8 HE2 0.07 -0.01 -0.02 -0.04 2.99 2.99 2daqA17 LYS 8 HE3 0.05 0.01 -0.03 -0.04 2.99 2.98 2daqA17 LEU 9 H 0.10 -0.01 -0.37 -0.55 8.37 7.54 2daqA17 LEU 9 HA -0.06 -0.02 0.25 -0.75 4.35 3.77 2daqA17 LEU 9 HB2 -0.03 0.27 0.04 -0.04 1.64 1.88 2daqA17 LEU 9 HB3 -0.45 -0.05 0.02 -0.04 1.64 1.11 2daqA17 LEU 9 HG 0.08 -0.04 -0.37 -0.04 1.64 1.27 2daqA17 LEU 9 HD13 0.36 0.01 -0.08 -0.04 0.93 1.17 2daqA17 LEU 9 HD23 0.02 -0.00 -0.14 -0.04 0.89 0.73 2daqA17 HIS 10 H -0.55 0.06 -0.09 -0.55 8.41 7.29 2daqA17 HIS 10 HA -0.43 0.15 0.47 -0.75 4.63 4.07 2daqA17 HIS 10 HB2 -0.18 0.01 0.02 -0.04 3.26 3.08 2daqA17 HIS 10 HB3 -0.15 0.15 0.05 -0.04 3.20 3.21 2daqA17 HIS 10 HD2 -0.08 -0.15 -0.47 -0.04 6.97 6.22 2daqA17 HIS 10 HE1 -0.02 0.07 0.00 -0.04 7.75 7.76 2daqA17 TYR 11 H -0.62 0.31 0.11 -0.55 8.29 7.54 2daqA17 TYR 11 HA -0.22 0.14 0.38 -0.75 4.56 4.10 2daqA17 TYR 11 HB2 0.02 -0.01 -0.14 -0.04 3.06 2.89 2daqA17 TYR 11 HB3 -0.05 -0.05 -0.08 -0.04 2.98 2.76 2daqA17 TYR 11 HD2 -0.05 0.01 -0.12 -0.04 7.15 6.95 2daqA17 TYR 11 HE2 -0.00 0.03 0.11 -0.04 6.85 6.95 2daqA17 LYS 12 H 0.05 0.20 0.08 -0.55 8.42 8.20 2daqA17 LYS 12 HA -0.00 0.07 0.41 -0.75 4.32 4.04 2daqA17 LYS 12 HB2 0.01 -0.08 -0.13 -0.04 1.87 1.63 2daqA17 LYS 12 HB3 -0.01 0.07 0.22 -0.04 1.79 2.03 2daqA17 LYS 12 HG2 -0.02 0.04 0.04 -0.04 1.46 1.48 2daqA17 LYS 12 HG3 -0.01 -0.01 0.05 -0.04 1.46 1.44 2daqA17 LYS 12 HD2 -0.04 -0.03 0.04 -0.04 1.69 1.62 2daqA17 LYS 12 HD3 -0.04 0.01 0.03 -0.04 1.68 1.64 2daqA17 LYS 12 HE2 0.01 0.03 0.06 -0.04 2.99 3.06 2daqA17 LYS 12 HE3 -0.01 0.07 0.29 -0.04 2.99 3.31 2daqA17 GLN 13 H -0.07 0.22 -0.02 -0.55 8.47 8.06 2daqA17 GLN 13 HA -0.06 0.21 0.89 -0.75 4.36 4.64 2daqA17 GLN 13 HB2 -0.33 0.17 -0.11 -0.04 2.15 1.84 2daqA17 GLN 13 HB3 -0.28 -0.16 -0.09 -0.04 2.02 1.45 2daqA17 GLN 13 HG2 -0.03 -0.04 -0.41 -0.04 2.40 1.88 2daqA17 GLN 13 HG3 0.00 0.08 -0.00 -0.04 2.39 2.44 2daqA17 GLN 13 HE21 0.06 0.08 -0.07 -0.04 6.97 7.00 2daqA17 GLN 13 HE22 0.05 -0.04 -0.06 -0.04 7.69 7.60 2daqA17 ILE 14 H 0.06 0.21 0.17 -0.55 8.25 8.14 2daqA17 ILE 14 HA 0.06 0.07 0.78 -0.75 4.18 4.35 2daqA17 ILE 14 HB 0.21 0.04 0.20 -0.04 1.89 2.30 2daqA17 ILE 14 HG12 0.06 -0.09 -0.02 -0.04 1.49 1.40 2daqA17 ILE 14 HG13 0.19 0.03 0.08 -0.04 1.21 1.47 2daqA17 ILE 14 HG23 -0.39 0.03 -0.00 -0.04 0.93 0.53 2daqA17 ILE 14 HD13 0.07 0.05 -0.01 -0.04 0.88 0.96 2daqA17 VAL 15 H -0.01 1.12 0.70 -0.55 8.24 9.49 2daqA17 VAL 15 HA 0.21 0.16 0.94 -0.75 4.13 4.69 2daqA17 VAL 15 HB 0.22 -0.12 -0.03 -0.04 2.12 2.16 2daqA17 VAL 15 HG13 0.13 0.02 -0.30 -0.04 0.97 0.78 2daqA17 VAL 15 HG23 0.06 0.03 -0.17 -0.04 0.95 0.83 2daqA17 TRP 16 H 0.50 0.49 0.31 -0.55 7.97 8.72 2daqA17 TRP 16 HA 0.22 0.07 0.97 -0.75 4.62 5.13 2daqA17 TRP 16 HB2 0.28 -0.04 0.13 -0.04 3.23 3.55 2daqA17 TRP 16 HB3 0.31 0.05 -0.05 -0.04 3.23 3.50 2daqA17 TRP 16 HD1 0.17 0.07 -0.32 -0.04 7.22 7.10 2daqA17 TRP 16 HE1 -0.15 0.00 -0.02 -0.04 10.20 9.98 2daqA17 TRP 16 HE3 0.27 0.05 -0.32 -0.04 7.59 7.55 2daqA17 TRP 16 HZ2 0.01 0.02 0.00 -0.04 7.44 7.43 2daqA17 TRP 16 HZ3 0.16 0.04 -0.19 -0.04 7.13 7.10 2daqA17 TRP 16 HH2 0.00 -0.02 -0.00 -0.04 7.19 7.13 2daqA17 VAL 17 H 0.17 0.37 0.34 -0.55 8.24 8.57 2daqA17 VAL 17 HA 0.16 -0.01 0.47 -0.75 4.13 3.99 2daqA17 VAL 17 HB -0.20 0.14 0.00 -0.04 2.12 2.02 2daqA17 VAL 17 HG13 -0.08 -0.02 -0.27 -0.04 0.97 0.56 2daqA17 VAL 17 HG23 -0.53 -0.02 -0.14 -0.04 0.95 0.21 2daqA17 LYS 18 H 0.08 0.15 0.17 -0.55 8.42 8.26 2daqA17 LYS 18 HA -0.81 0.04 0.81 -0.75 4.32 3.60 2daqA17 LYS 18 HB2 -0.52 0.13 0.16 -0.04 1.87 1.60 2daqA17 LYS 18 HB3 -0.21 -0.05 0.20 -0.04 1.79 1.68 2daqA17 LYS 18 HG2 -0.94 0.20 -0.04 -0.04 1.46 0.64 2daqA17 LYS 18 HG3 -2.02 -0.06 0.05 -0.04 1.46 -0.61 2daqA17 LYS 18 HD2 -0.23 -0.04 0.01 -0.04 1.69 1.39 2daqA17 LYS 18 HD3 -0.17 -0.03 0.02 -0.04 1.68 1.46 2daqA17 LYS 18 HE2 -0.25 0.09 -0.25 -0.04 2.99 2.54 2daqA17 LYS 18 HE3 -0.21 -0.02 -0.03 -0.04 2.99 2.68 2daqA17 LEU 19 H -0.51 0.15 0.13 -0.55 8.37 7.60 2daqA17 LEU 19 HA -0.08 0.17 0.85 -0.75 4.35 4.53 2daqA17 LEU 19 HB2 0.01 0.24 -0.02 -0.04 1.64 1.83 2daqA17 LEU 19 HB3 -0.01 -0.11 0.11 -0.04 1.64 1.59 2daqA17 LEU 19 HG 0.18 0.00 -0.19 -0.04 1.64 1.59 2daqA17 LEU 19 HD13 0.09 -0.00 -0.10 -0.04 0.93 0.88 2daqA17 LEU 19 HD23 0.16 -0.01 -0.45 -0.04 0.89 0.56 2daqA17 GLY 20 H -0.04 0.12 0.11 -0.55 8.43 8.07 2daqA17 GLY 20 HA2 -0.09 0.09 0.80 -0.51 4.01 4.30 2daqA17 GLY 20 HA3 -0.04 -0.03 0.32 -0.51 4.01 3.76 2daqA17 ASN 21 H -0.06 0.10 0.13 -0.55 8.53 8.15 2daqA17 ASN 21 HA -0.05 -0.00 0.34 -0.75 4.76 4.30 2daqA17 ASN 21 HB2 0.06 0.23 0.09 -0.04 2.88 3.22 2daqA17 ASN 21 HB3 -0.23 -0.14 0.17 -0.04 2.79 2.55 2daqA17 ASN 21 HD21 -0.07 0.00 -0.03 -0.04 7.03 6.88 2daqA17 ASN 21 HD22 -0.04 -0.01 -0.05 -0.04 7.74 7.61 2daqA17 TYR 22 H -0.24 -0.01 0.12 -0.55 8.29 7.61 2daqA17 TYR 22 HA 0.04 -0.05 0.34 -0.75 4.56 4.13 2daqA17 TYR 22 HB2 0.04 0.32 -0.39 -0.04 3.06 2.98 2daqA17 TYR 22 HB3 0.06 -0.11 0.16 -0.04 2.98 3.04 2daqA17 TYR 22 HD2 0.01 0.07 -0.03 -0.04 7.15 7.17 2daqA17 TYR 22 HE2 0.00 -0.00 0.01 -0.04 6.85 6.82 2daqA17 ARG 23 H 0.25 -0.01 0.14 -0.55 8.46 8.29 2daqA17 ARG 23 HA 0.29 0.04 0.39 -0.75 4.34 4.30 2daqA17 ARG 23 HB2 0.03 -0.08 0.16 -0.04 1.90 1.97 2daqA17 ARG 23 HB3 0.11 0.20 0.04 -0.04 1.80 2.11 2daqA17 ARG 23 HG2 0.12 -0.00 0.09 -0.04 1.67 1.84 2daqA17 ARG 23 HG3 0.11 0.01 0.09 -0.04 1.67 1.85 2daqA17 ARG 23 HD2 -0.13 -0.01 0.03 -0.04 3.22 3.07 2daqA17 ARG 23 HD3 0.07 -0.01 0.01 -0.04 3.22 3.25 2daqA17 TRP 24 H 0.55 -0.01 0.13 -0.55 7.97 8.10 2daqA17 TRP 24 HA 0.26 0.15 0.62 -0.75 4.62 4.89 2daqA17 TRP 24 HB2 0.13 -0.09 0.03 -0.04 3.23 3.27 2daqA17 TRP 24 HB3 0.34 0.17 0.10 -0.04 3.23 3.79 2daqA17 TRP 24 HD1 0.00 -0.12 -0.06 -0.04 7.22 7.00 2daqA17 TRP 24 HE1 -0.08 -0.01 -0.04 -0.04 10.20 10.03 2daqA17 TRP 24 HE3 0.16 0.05 -0.37 -0.04 7.59 7.39 2daqA17 TRP 24 HZ2 -0.16 -0.02 -0.01 -0.04 7.44 7.21 2daqA17 TRP 24 HZ3 -0.05 0.13 -0.03 -0.04 7.13 7.14 2daqA17 TRP 24 HH2 -0.24 0.02 -0.02 -0.04 7.19 6.91 2daqA17 TRP 25 H 0.69 0.72 0.24 -0.55 7.97 9.07 2daqA17 TRP 25 HA 0.48 0.14 0.85 -0.75 4.62 5.33 2daqA17 TRP 25 HB2 0.23 0.02 -0.21 -0.04 3.23 3.23 2daqA17 TRP 25 HB3 0.09 -0.03 -0.00 -0.04 3.23 3.25 2daqA17 TRP 25 HD1 -0.11 0.10 -0.04 -0.04 7.22 7.13 2daqA17 TRP 25 HE1 0.06 0.73 0.08 -0.04 10.20 11.03 2daqA17 TRP 25 HE3 0.31 0.13 -0.08 -0.04 7.59 7.91 2daqA17 TRP 25 HZ2 0.08 -0.07 -0.12 -0.04 7.44 7.29 2daqA17 TRP 25 HZ3 0.24 -0.04 -0.01 -0.04 7.13 7.28 2daqA17 TRP 25 HH2 0.17 -0.21 -0.15 -0.04 7.19 6.96 2daqA17 PRO 26 HA -0.48 0.11 0.79 -0.51 4.44 4.35 2daqA17 PRO 26 HB2 -0.27 0.03 0.01 -0.04 2.28 2.00 2daqA17 PRO 26 HB3 -1.51 0.05 0.10 -0.04 2.02 0.62 2daqA17 PRO 26 HG2 -0.51 -0.05 -0.10 -0.04 2.03 1.33 2daqA17 PRO 26 HG3 -0.68 0.05 0.02 -0.04 2.03 1.37 2daqA17 PRO 26 HD2 -1.34 0.07 0.22 -0.04 3.68 2.59 2daqA17 PRO 26 HD3 -0.22 0.18 0.16 -0.04 3.65 3.73 2daqA17 ALA 27 H -0.28 0.92 0.58 -0.55 8.40 9.07 2daqA17 ALA 27 HA -1.82 0.01 0.68 -0.75 4.34 2.47 2daqA17 ALA 27 HB3 -0.59 -0.02 -0.06 -0.04 1.41 0.70 2daqA17 GLU 28 H -0.55 0.53 0.31 -0.55 8.60 8.33 2daqA17 GLU 28 HA -0.02 0.28 1.16 -0.75 4.29 4.95 2daqA17 GLU 28 HB2 0.27 -0.02 -0.13 -0.04 2.09 2.18 2daqA17 GLU 28 HB3 0.32 -0.03 0.01 -0.04 1.99 2.25 2daqA17 GLU 28 HG2 0.03 0.03 -0.19 -0.04 2.34 2.17 2daqA17 GLU 28 HG3 0.08 -0.04 -0.36 -0.04 2.34 1.98 2daqA17 ILE 29 H -0.03 0.64 0.28 -0.55 8.25 8.59 2daqA17 ILE 29 HA 0.06 0.07 0.62 -0.75 4.18 4.18 2daqA17 ILE 29 HB -0.22 -0.17 0.02 -0.04 1.89 1.48 2daqA17 ILE 29 HG12 0.07 0.08 -0.07 -0.04 1.49 1.52 2daqA17 ILE 29 HG13 -0.03 -0.01 -0.01 -0.04 1.21 1.12 2daqA17 ILE 29 HG23 -0.37 0.10 -0.18 -0.04 0.93 0.44 2daqA17 ILE 29 HD13 -0.57 0.00 -0.10 -0.04 0.88 0.17 2daqA17 CYS 30 H 0.08 0.70 0.57 -0.55 8.50 9.29 2daqA17 CYS 30 HA 0.01 0.05 1.03 -0.75 4.58 4.92 2daqA17 CYS 30 HB2 -0.03 -0.06 0.14 -0.04 2.97 2.97 2daqA17 CYS 30 HB3 0.10 -0.01 0.00 -0.04 2.97 3.03 2daqA17 ASN 31 H -0.19 0.06 0.22 -0.55 8.53 8.08 2daqA17 ASN 31 HA -0.86 0.34 0.85 -0.75 4.76 4.34 2daqA17 ASN 31 HB2 -0.32 -0.09 0.13 -0.04 2.88 2.55 2daqA17 ASN 31 HB3 -0.59 0.00 0.15 -0.04 2.79 2.31 2daqA17 ASN 31 HD21 -0.60 0.01 0.02 -0.04 7.03 6.42 2daqA17 ASN 31 HD22 -0.30 0.04 -0.04 -0.04 7.74 7.40 2daqA17 PRO 32 HA -0.06 0.12 0.47 -0.51 4.44 4.46 2daqA17 PRO 32 HB2 0.16 0.06 -0.02 -0.04 2.28 2.44 2daqA17 PRO 32 HB3 0.35 0.09 0.08 -0.04 2.02 2.50 2daqA17 PRO 32 HG2 0.09 0.04 0.06 -0.04 2.03 2.17 2daqA17 PRO 32 HG3 0.29 0.11 0.10 -0.04 2.03 2.49 2daqA17 PRO 32 HD2 -0.39 0.03 0.25 -0.04 3.68 3.53 2daqA17 PRO 32 HD3 -0.19 0.26 0.30 -0.04 3.65 3.98 2daqA17 ARG 33 H -0.17 0.04 -0.17 -0.55 8.46 7.61 2daqA17 ARG 33 HA -0.05 0.16 0.47 -0.75 4.34 4.17 2daqA17 ARG 33 HB2 -0.13 -0.07 0.01 -0.04 1.90 1.68 2daqA17 ARG 33 HB3 -0.07 0.04 0.01 -0.04 1.80 1.73 2daqA17 ARG 33 HG2 -0.05 -0.05 -0.03 -0.04 1.67 1.50 2daqA17 ARG 33 HG3 -0.06 0.01 0.01 -0.04 1.67 1.59 2daqA17 ARG 33 HD2 -0.03 0.04 0.03 -0.04 3.22 3.22 2daqA17 ARG 33 HD3 -0.01 0.01 -0.04 -0.04 3.22 3.15 2daqA17 SER 34 H -0.17 -0.06 -0.43 -0.55 8.46 7.25 2daqA17 SER 34 HA -0.12 0.12 0.56 -0.75 4.49 4.31 2daqA17 SER 34 HB2 -0.17 -0.14 0.13 -0.04 3.95 3.73 2daqA17 SER 34 HB3 -0.17 -0.01 0.06 -0.04 3.93 3.78 2daqA17 VAL 35 H -0.25 0.25 0.04 -0.55 8.24 7.73 2daqA17 VAL 35 HA -0.62 -0.02 0.28 -0.75 4.13 3.02 2daqA17 VAL 35 HB -0.80 -0.03 0.05 -0.04 2.12 1.30 2daqA17 VAL 35 HG13 -0.40 0.05 -0.04 -0.04 0.97 0.54 2daqA17 VAL 35 HG23 -0.16 0.01 -0.13 -0.04 0.95 0.62 2daqA17 PRO 36 HA -0.09 0.24 0.56 -0.51 4.44 4.64 2daqA17 PRO 36 HB2 -0.03 -0.14 0.06 -0.04 2.28 2.13 2daqA17 PRO 36 HB3 -0.05 0.10 0.13 -0.04 2.02 2.16 2daqA17 PRO 36 HG2 -0.04 -0.02 0.04 -0.04 2.03 1.98 2daqA17 PRO 36 HG3 -0.02 0.09 0.07 -0.04 2.03 2.13 2daqA17 PRO 36 HD2 -0.69 0.04 0.17 -0.04 3.68 3.16 2daqA17 PRO 36 HD3 -0.59 0.14 0.17 -0.04 3.65 3.33 2daqA17 LEU 37 H -0.03 0.20 0.17 -0.55 8.37 8.17 2daqA17 LEU 37 HA 0.01 0.14 0.38 -0.75 4.35 4.13 2daqA17 LEU 37 HB2 -0.00 -0.01 0.18 -0.04 1.64 1.76 2daqA17 LEU 37 HB3 0.01 0.03 -0.04 -0.04 1.64 1.60 2daqA17 LEU 37 HG -0.00 0.01 0.02 -0.04 1.64 1.64 2daqA17 LEU 37 HD13 0.01 0.00 -0.01 -0.04 0.93 0.89 2daqA17 LEU 37 HD23 -0.01 0.02 0.03 -0.04 0.89 0.89 2daqA17 ASN 38 H 0.01 0.07 -0.20 -0.55 8.53 7.86 2daqA17 ASN 38 HA 0.03 0.05 0.25 -0.75 4.76 4.34 2daqA17 ASN 38 HB2 0.03 -0.01 0.07 -0.04 2.88 2.93 2daqA17 ASN 38 HB3 0.03 -0.03 -0.04 -0.04 2.79 2.71 2daqA17 ASN 38 HD21 0.03 -0.03 0.03 -0.04 7.03 7.03 2daqA17 ASN 38 HD22 0.04 0.01 0.01 -0.04 7.74 7.76 2daqA17 ILE 39 H 0.02 0.37 -0.73 -0.55 8.25 7.36 2daqA17 ILE 39 HA 0.18 0.09 0.57 -0.75 4.18 4.27 2daqA17 ILE 39 HB -0.04 0.14 0.02 -0.04 1.89 1.96 2daqA17 ILE 39 HG12 -0.09 -0.02 -0.01 -0.04 1.49 1.33 2daqA17 ILE 39 HG13 -0.23 -0.07 -0.00 -0.04 1.21 0.86 2daqA17 ILE 39 HG23 0.14 -0.00 -0.21 -0.04 0.93 0.82 2daqA17 ILE 39 HD13 0.14 0.01 -0.20 -0.04 0.88 0.79 2daqA17 GLN 40 H 0.11 0.31 0.03 -0.55 8.47 8.38 2daqA17 GLN 40 HA 0.44 0.01 0.28 -0.75 4.36 4.33 2daqA17 GLN 40 HB2 0.06 -0.07 0.12 -0.04 2.15 2.22 2daqA17 GLN 40 HB3 0.09 -0.03 -0.02 -0.04 2.02 2.02 2daqA17 GLN 40 HG2 0.17 -0.06 0.03 -0.04 2.40 2.50 2daqA17 GLN 40 HG3 0.05 0.05 -0.17 -0.04 2.39 2.29 2daqA17 GLN 40 HE21 -0.03 0.18 -0.22 -0.04 6.97 6.85 2daqA17 GLN 40 HE22 -0.02 -0.12 -0.03 -0.04 7.69 7.49 2daqA17 GLY 41 H 0.06 0.71 -0.34 -0.55 8.43 8.32 2daqA17 GLY 41 HA2 -0.02 -0.07 0.23 -0.51 4.01 3.65 2daqA17 GLY 41 HA3 0.01 -0.05 0.15 -0.51 4.01 3.61 2daqA17 LEU 42 H 0.09 0.74 -0.51 -0.55 8.37 8.15 2daqA17 LEU 42 HA -0.04 -0.14 0.42 -0.75 4.35 3.83 2daqA17 LEU 42 HB2 0.09 0.01 0.05 -0.04 1.64 1.75 2daqA17 LEU 42 HB3 0.09 -0.08 0.04 -0.04 1.64 1.65 2daqA17 LEU 42 HG 0.18 0.14 0.21 -0.04 1.64 2.13 2daqA17 LEU 42 HD13 0.46 -0.07 0.00 -0.04 0.93 1.28 2daqA17 LEU 42 HD23 0.15 -0.04 0.05 -0.04 0.89 1.00 2daqA17 LYS 43 H -0.12 -0.01 0.25 -0.55 8.42 7.98 2daqA17 LYS 43 HA -0.25 0.15 0.61 -0.75 4.32 4.08 2daqA17 LYS 43 HB2 -0.08 -0.06 0.19 -0.04 1.87 1.87 2daqA17 LYS 43 HB3 -0.09 0.02 0.04 -0.04 1.79 1.72 2daqA17 LYS 43 HG2 -0.07 -0.02 0.08 -0.04 1.46 1.41 2daqA17 LYS 43 HG3 -0.11 0.11 0.04 -0.04 1.46 1.45 2daqA17 LYS 43 HD2 -0.06 0.08 0.06 -0.04 1.69 1.73 2daqA17 LYS 43 HD3 -0.05 -0.06 0.05 -0.04 1.68 1.58 2daqA17 LYS 43 HE2 -0.03 -0.05 0.02 -0.04 2.99 2.88 2daqA17 LYS 43 HE3 -0.04 -0.00 0.03 -0.04 2.99 2.93 2daqA17 HIS 44 H -0.05 0.17 0.14 -0.55 8.41 8.12 2daqA17 HIS 44 HA -0.13 0.17 0.73 -0.75 4.63 4.65 2daqA17 HIS 44 HB2 -0.03 -0.06 -0.02 -0.04 3.26 3.11 2daqA17 HIS 44 HB3 -0.63 0.13 -0.28 -0.04 3.20 2.38 2daqA17 HIS 44 HD2 0.13 -0.03 -0.26 -0.04 6.97 6.77 2daqA17 HIS 44 HE1 -0.02 0.00 -0.16 -0.04 7.75 7.53 2daqA17 ASP 45 H -0.44 0.03 0.06 -0.55 8.40 7.50 2daqA17 ASP 45 HA -0.36 0.26 1.03 -0.75 4.63 4.81 2daqA17 ASP 45 HB2 -0.14 -0.11 0.21 -0.04 2.71 2.63 2daqA17 ASP 45 HB3 -0.14 0.03 0.04 -0.04 2.70 2.59 2daqA17 LEU 46 H -0.16 0.15 0.19 -0.55 8.37 8.01 2daqA17 LEU 46 HA 0.14 0.13 0.47 -0.75 4.35 4.34 2daqA17 LEU 46 HB2 -0.05 -0.06 -0.28 -0.04 1.64 1.22 2daqA17 LEU 46 HB3 0.04 0.00 -0.04 -0.04 1.64 1.61 2daqA17 LEU 46 HG -0.01 0.28 0.28 -0.04 1.64 2.15 2daqA17 LEU 46 HD13 0.00 -0.02 -0.01 -0.04 0.93 0.86 2daqA17 LEU 46 HD23 0.10 -0.01 0.06 -0.04 0.89 0.99 2daqA17 GLY 47 H 0.27 0.23 0.04 -0.55 8.43 8.42 2daqA17 GLY 47 HA2 0.22 0.08 0.35 -0.51 4.01 4.15 2daqA17 GLY 47 HA3 0.16 0.06 0.50 -0.51 4.01 4.21 2daqA17 ASP 48 H 0.20 0.42 -0.44 -0.55 8.40 8.03 2daqA17 ASP 48 HA -0.15 0.20 0.06 -0.75 4.63 3.98 2daqA17 ASP 48 HB2 0.48 -0.05 -0.13 -0.04 2.71 2.96 2daqA17 ASP 48 HB3 0.23 0.03 -0.48 -0.04 2.70 2.44 2daqA17 PHE 49 H -0.87 0.33 0.26 -0.55 8.34 7.51 2daqA17 PHE 49 HA 0.16 0.19 0.94 -0.75 4.62 5.15 2daqA17 PHE 49 HB2 -0.03 0.11 0.10 -0.04 3.15 3.29 2daqA17 PHE 49 HB3 0.02 0.05 0.06 -0.04 3.06 3.15 2daqA17 PHE 49 HD2 0.02 0.09 -0.17 -0.04 7.28 7.18 2daqA17 PHE 49 HE2 0.06 -0.07 -0.08 -0.04 7.38 7.24 2daqA17 PHE 49 HZ 0.07 -0.15 -0.04 -0.04 7.32 7.16 2daqA17 PRO 50 HA -0.76 0.29 0.60 -0.51 4.44 4.06 2daqA17 PRO 50 HB2 -0.39 -0.07 -0.19 -0.04 2.28 1.59 2daqA17 PRO 50 HB3 -1.29 0.04 -0.09 -0.04 2.02 0.64 2daqA17 PRO 50 HG2 -0.24 -0.02 -0.26 -0.04 2.03 1.47 2daqA17 PRO 50 HG3 -0.77 0.03 -0.06 -0.04 2.03 1.18 2daqA17 PRO 50 HD2 0.08 0.18 0.27 -0.04 3.68 4.17 2daqA17 PRO 50 HD3 -0.72 0.16 0.20 -0.04 3.65 3.25 2daqA17 VAL 51 H 0.02 0.51 0.46 -0.55 8.24 8.68 2daqA17 VAL 51 HA 0.14 -0.03 1.09 -0.75 4.13 4.58 2daqA17 VAL 51 HB 0.12 -0.03 -0.17 -0.04 2.12 2.00 2daqA17 VAL 51 HG13 0.40 0.08 -0.23 -0.04 0.97 1.18 2daqA17 VAL 51 HG23 0.36 -0.02 -0.04 -0.04 0.95 1.20 2daqA17 PHE 52 H 0.18 0.64 0.30 -0.55 8.34 8.91 2daqA17 PHE 52 HA -0.08 0.22 0.87 -0.75 4.62 4.87 2daqA17 PHE 52 HB2 0.14 -0.02 -0.02 -0.04 3.15 3.22 2daqA17 PHE 52 HB3 -0.02 0.03 0.16 -0.04 3.06 3.20 2daqA17 PHE 52 HD2 -0.42 -0.02 -0.17 -0.04 7.28 6.62 2daqA17 PHE 52 HE2 -0.09 0.01 -0.16 -0.04 7.38 7.10 2daqA17 PHE 52 HZ -0.23 0.03 -0.09 -0.04 7.32 6.98 2daqA17 PHE 53 H -0.10 0.60 0.31 -0.55 8.34 8.60 2daqA17 PHE 53 HA -0.40 0.12 0.81 -0.75 4.62 4.40 2daqA17 PHE 53 HB2 -0.24 -0.08 0.31 -0.04 3.15 3.11 2daqA17 PHE 53 HB3 -0.16 0.04 0.07 -0.04 3.06 2.97 2daqA17 PHE 53 HD2 -0.13 -0.02 -0.11 -0.04 7.28 6.98 2daqA17 PHE 53 HE2 0.07 0.01 -0.13 -0.04 7.38 7.28 2daqA17 PHE 53 HZ 0.05 0.02 -0.13 -0.04 7.32 7.22 2daqA17 PHE 54 H -0.44 0.37 0.32 -0.55 8.34 8.04 2daqA17 PHE 54 HA -0.15 0.09 0.41 -0.75 4.62 4.21 2daqA17 PHE 54 HB2 -0.09 0.09 0.09 -0.04 3.15 3.19 2daqA17 PHE 54 HB3 -0.05 -0.04 0.19 -0.04 3.06 3.12 2daqA17 PHE 54 HD2 -0.20 -0.01 -0.22 -0.04 7.28 6.81 2daqA17 PHE 54 HE2 -0.07 0.04 -0.11 -0.04 7.38 7.20 2daqA17 PHE 54 HZ -0.08 0.01 -0.16 -0.04 7.32 7.05 2daqA17 GLY 55 H 0.43 0.19 -0.02 -0.55 8.43 8.48 2daqA17 GLY 55 HA2 0.26 -0.01 0.21 -0.51 4.01 3.96 2daqA17 GLY 55 HA3 0.52 0.08 0.38 -0.51 4.01 4.48 2daqA17 SER 56 H 0.20 0.61 -0.24 -0.55 8.46 8.48 2daqA17 SER 56 HA -0.23 0.10 0.58 -0.75 4.49 4.18 2daqA17 SER 56 HB2 -0.21 -0.03 0.03 -0.04 3.95 3.69 2daqA17 SER 56 HB3 -0.12 -0.03 -0.01 -0.04 3.93 3.73 2daqA17 HIS 57 H -0.06 0.37 -0.04 -0.55 8.41 8.14 2daqA17 HIS 57 HA -0.62 0.09 0.33 -0.75 4.63 3.67 2daqA17 HIS 57 HB2 0.09 0.16 0.48 -0.04 3.26 3.94 2daqA17 HIS 57 HB3 0.38 -0.08 0.07 -0.04 3.20 3.53 2daqA17 HIS 57 HD2 -0.00 -0.06 -0.41 -0.04 6.97 6.45 2daqA17 HIS 57 HE1 0.09 -0.05 -0.05 -0.04 7.75 7.70 2daqA17 ASP 58 H -0.33 0.18 0.26 -0.55 8.40 7.96 2daqA17 ASP 58 HA -0.32 0.20 0.85 -0.75 4.63 4.61 2daqA17 ASP 58 HB2 -0.50 -0.03 -0.04 -0.04 2.71 2.10 2daqA17 ASP 58 HB3 -0.44 0.08 0.03 -0.04 2.70 2.32 2daqA17 TYR 59 H -0.31 0.16 0.16 -0.55 8.29 7.75 2daqA17 TYR 59 HA -0.15 0.42 0.99 -0.75 4.56 5.07 2daqA17 TYR 59 HB2 -0.14 -0.00 0.07 -0.04 3.06 2.95 2daqA17 TYR 59 HB3 -0.13 0.03 -0.01 -0.04 2.98 2.83 2daqA17 TYR 59 HD2 0.00 0.03 -0.10 -0.04 7.15 7.04 2daqA17 TYR 59 HE2 -0.13 0.01 -0.06 -0.04 6.85 6.62 2daqA17 TYR 60 H 0.05 0.37 0.39 -0.55 8.29 8.55 2daqA17 TYR 60 HA 0.12 0.15 0.60 -0.75 4.56 4.68 2daqA17 TYR 60 HB2 -0.01 -0.02 -0.09 -0.04 3.06 2.90 2daqA17 TYR 60 HB3 -0.00 0.02 -0.04 -0.04 2.98 2.92 2daqA17 TYR 60 HD2 -0.90 -0.02 -0.03 -0.04 7.15 6.16 2daqA17 TYR 60 HE2 -0.51 -0.04 -0.06 -0.04 6.85 6.20 2daqA17 TRP 61 H 0.47 0.21 0.07 -0.55 7.97 8.17 2daqA17 TRP 61 HA 0.12 0.35 0.73 -0.75 4.62 5.06 2daqA17 TRP 61 HB2 0.08 0.02 0.04 -0.04 3.23 3.33 2daqA17 TRP 61 HB3 0.08 -0.02 -0.24 -0.04 3.23 3.01 2daqA17 TRP 61 HD1 0.10 -0.09 -0.15 -0.04 7.22 7.04 2daqA17 TRP 61 HE1 0.04 0.11 -0.33 -0.04 10.20 9.97 2daqA17 TRP 61 HE3 0.03 0.11 -0.52 -0.04 7.59 7.17 2daqA17 TRP 61 HZ2 -0.00 -0.06 -0.10 -0.04 7.44 7.24 2daqA17 TRP 61 HZ3 -0.08 0.05 0.03 -0.04 7.13 7.09 2daqA17 TRP 61 HH2 -0.01 -0.07 -0.01 -0.04 7.19 7.06 2daqA17 VAL 62 H 0.03 0.53 0.19 -0.55 8.24 8.44 2daqA17 VAL 62 HA 0.02 0.14 0.97 -0.75 4.13 4.50 2daqA17 VAL 62 HB 0.15 -0.01 0.03 -0.04 2.12 2.25 2daqA17 VAL 62 HG13 0.18 0.04 -0.26 -0.04 0.97 0.89 2daqA17 VAL 62 HG23 0.10 0.05 -0.01 -0.04 0.95 1.04 2daqA17 HIS 63 H -0.07 0.11 0.12 -0.55 8.41 8.03 2daqA17 HIS 63 HA -0.11 0.02 0.38 -0.75 4.63 4.17 2daqA17 HIS 63 HB2 0.00 0.01 0.21 -0.04 3.26 3.44 2daqA17 HIS 63 HB3 0.00 0.01 0.17 -0.04 3.20 3.35 2daqA17 HIS 63 HD2 -0.00 -0.12 -0.09 -0.04 6.97 6.72 2daqA17 HIS 63 HE1 0.01 0.02 -0.02 -0.04 7.75 7.71 2daqA17 GLN 64 H 0.06 0.17 0.17 -0.55 8.47 8.32 2daqA17 GLN 64 HA 0.12 0.17 0.96 -0.75 4.36 4.85 2daqA17 GLN 64 HB2 0.27 0.05 0.03 -0.04 2.15 2.45 2daqA17 GLN 64 HB3 0.33 0.09 -0.03 -0.04 2.02 2.36 2daqA17 GLN 64 HG2 0.11 -0.06 0.09 -0.04 2.40 2.50 2daqA17 GLN 64 HG3 0.08 -0.01 -0.05 -0.04 2.39 2.36 2daqA17 GLN 64 HE21 0.13 -0.08 0.02 -0.04 6.97 7.00 2daqA17 GLN 64 HE22 0.11 0.03 0.01 -0.04 7.69 7.80 2daqA17 GLY 65 H 0.15 0.15 0.14 -0.55 8.43 8.33 2daqA17 GLY 65 HA2 0.10 0.08 0.34 -0.51 4.01 4.02 2daqA17 GLY 65 HA3 0.02 0.21 0.80 -0.51 4.01 4.53 2daqA17 ARG 66 H 0.03 0.07 -0.23 -0.55 8.46 7.78 2daqA17 ARG 66 HA 0.11 0.22 0.71 -0.75 4.34 4.62 2daqA17 ARG 66 HB2 0.07 0.02 -0.09 -0.04 1.90 1.85 2daqA17 ARG 66 HB3 0.11 0.00 0.01 -0.04 1.80 1.88 2daqA17 ARG 66 HG2 0.26 -0.01 -0.06 -0.04 1.67 1.83 2daqA17 ARG 66 HG3 0.01 0.04 -0.03 -0.04 1.67 1.65 2daqA17 ARG 66 HD2 -0.25 -0.10 -0.58 -0.04 3.22 2.25 2daqA17 ARG 66 HD3 -1.46 -0.03 -0.26 -0.04 3.22 1.43 2daqA17 VAL 67 H 0.23 -0.12 -0.03 -0.55 8.24 7.77 2daqA17 VAL 67 HA 0.39 0.38 0.86 -0.75 4.13 5.01 2daqA17 VAL 67 HB 0.26 -0.01 -0.12 -0.04 2.12 2.22 2daqA17 VAL 67 HG13 0.26 -0.00 -0.12 -0.04 0.97 1.07 2daqA17 VAL 67 HG23 0.26 -0.02 -0.23 -0.04 0.95 0.92 2daqA17 PHE 68 H 0.58 0.27 0.27 -0.55 8.34 8.91 2daqA17 PHE 68 HA 0.17 0.27 0.92 -0.75 4.62 5.23 2daqA17 PHE 68 HB2 0.28 0.05 0.11 -0.04 3.15 3.55 2daqA17 PHE 68 HB3 0.21 0.01 -0.09 -0.04 3.06 3.15 2daqA17 PHE 68 HD2 -0.01 0.03 -0.19 -0.04 7.28 7.08 2daqA17 PHE 68 HE2 -0.06 -0.00 -0.02 -0.04 7.38 7.25 2daqA17 PHE 68 HZ -0.06 -0.03 -0.01 -0.04 7.32 7.18 2daqA17 PRO 69 HA 0.18 0.13 0.64 -0.51 4.44 4.89 2daqA17 PRO 69 HB2 0.05 0.04 -0.03 -0.04 2.28 2.30 2daqA17 PRO 69 HB3 0.05 0.02 0.08 -0.04 2.02 2.13 2daqA17 PRO 69 HG2 -0.17 0.02 0.10 -0.04 2.03 1.94 2daqA17 PRO 69 HG3 -0.12 0.06 0.09 -0.04 2.03 2.02 2daqA17 PRO 69 HD2 -0.66 0.09 0.21 -0.04 3.68 3.27 2daqA17 PRO 69 HD3 -0.26 0.20 0.24 -0.04 3.65 3.79 2daqA17 TYR 70 H 0.33 0.43 0.27 -0.55 8.29 8.77 2daqA17 TYR 70 HA 0.36 0.05 0.64 -0.75 4.56 4.85 2daqA17 TYR 70 HB2 -0.07 -0.06 -0.17 -0.04 3.06 2.72 2daqA17 TYR 70 HB3 0.08 0.07 0.01 -0.04 2.98 3.09 2daqA17 TYR 70 HD2 -0.55 -0.08 -0.34 -0.04 7.15 6.14 2daqA17 TYR 70 HE2 -0.55 -0.08 -0.07 -0.04 6.85 6.12 2daqA17 VAL 71 H -0.24 0.12 0.16 -0.55 8.24 7.73 2daqA17 VAL 71 HA 0.07 0.21 0.73 -0.75 4.13 4.38 2daqA17 VAL 71 HB -0.03 -0.02 -0.03 -0.04 2.12 1.99 2daqA17 VAL 71 HG13 -0.00 0.02 -0.15 -0.04 0.97 0.79 2daqA17 VAL 71 HG23 -0.16 -0.04 -0.11 -0.04 0.95 0.61 2daqA17 GLU 72 H 0.00 0.20 -0.02 -0.55 8.60 8.23 2daqA17 GLU 72 HA -0.23 0.21 0.94 -0.75 4.29 4.46 2daqA17 GLU 72 HB2 0.04 0.02 -0.01 -0.04 2.09 2.10 2daqA17 GLU 72 HB3 0.14 0.02 0.21 -0.04 1.99 2.32 2daqA17 GLU 72 HG2 -0.05 -0.02 -0.01 -0.04 2.34 2.22 2daqA17 GLU 72 HG3 -0.21 0.03 -0.03 -0.04 2.34 2.09 2daqA17 GLY 73 H -0.14 0.15 -0.23 -0.55 8.43 7.66 2daqA17 GLY 73 HA2 -0.04 -0.02 0.24 -0.51 4.01 3.69 2daqA17 GLY 73 HA3 -0.02 0.24 0.88 -0.51 4.01 4.60 2daqA17 ASP 74 H -0.08 0.19 -0.06 -0.55 8.40 7.91 2daqA17 ASP 74 HA -0.04 0.05 0.40 -0.75 4.63 4.29 2daqA17 ASP 74 HB2 -0.05 0.07 -0.50 -0.04 2.71 2.19 2daqA17 ASP 74 HB3 -0.07 0.00 -0.11 -0.04 2.70 2.48 2daqA17 LYS 75 H -0.03 0.16 0.08 -0.55 8.42 8.07 2daqA17 LYS 75 HA -0.02 0.05 0.30 -0.75 4.32 3.90 2daqA17 LYS 75 HB2 -0.09 -0.00 -0.36 -0.04 1.87 1.37 2daqA17 LYS 75 HB3 -0.15 0.02 0.25 -0.04 1.79 1.87 2daqA17 LYS 75 HG2 -0.16 0.02 0.01 -0.04 1.46 1.29 2daqA17 LYS 75 HG3 -0.07 0.01 0.02 -0.04 1.46 1.38 2daqA17 LYS 75 HD2 -0.05 -0.03 0.01 -0.04 1.69 1.58 2daqA17 LYS 75 HD3 -0.07 0.02 -0.05 -0.04 1.68 1.54 2daqA17 LYS 75 HE2 -0.08 0.00 -0.01 -0.04 2.99 2.87 2daqA17 LYS 75 HE3 -0.05 0.01 -0.00 -0.04 2.99 2.91 2daqA17 SER 76 H 0.01 0.09 -0.09 -0.55 8.46 7.92 2daqA17 SER 76 HA 0.02 0.14 0.58 -0.75 4.49 4.48 2daqA17 SER 76 HB2 0.01 0.03 0.08 -0.04 3.95 4.02 2daqA17 SER 76 HB3 0.01 0.05 -0.11 -0.04 3.93 3.84 2daqA17 PHE 77 H 0.14 0.17 0.11 -0.55 8.34 8.22 2daqA17 PHE 77 HA -0.04 0.22 0.83 -0.75 4.62 4.88 2daqA17 PHE 77 HB2 -0.11 0.08 0.07 -0.04 3.15 3.15 2daqA17 PHE 77 HB3 -0.06 -0.05 0.11 -0.04 3.06 3.02 2daqA17 PHE 77 HD2 -0.06 -0.02 -0.11 -0.04 7.28 7.05 2daqA17 PHE 77 HE2 -0.05 -0.01 -0.03 -0.04 7.38 7.25 2daqA17 PHE 77 HZ -0.05 -0.00 -0.02 -0.04 7.32 7.21 2daqA17 ALA 78 H 0.20 0.09 0.09 -0.55 8.40 8.23 2daqA17 ALA 78 HA 0.10 0.12 0.44 -0.75 4.34 4.24 2daqA17 ALA 78 HB3 0.28 0.00 0.16 -0.04 1.41 1.80 2daqA17 GLU 79 H -0.00 0.95 0.10 -0.55 8.60 9.10 2daqA17 GLU 79 HA 0.02 0.12 0.69 -0.75 4.29 4.37 2daqA17 GLU 79 HB2 0.01 -0.01 -0.36 -0.04 2.09 1.69 2daqA17 GLU 79 HB3 0.00 0.02 -0.14 -0.04 1.99 1.83 2daqA17 GLU 79 HG2 0.04 0.17 -0.36 -0.04 2.34 2.15 2daqA17 GLU 79 HG3 0.02 -0.07 -0.18 -0.04 2.34 2.07 2daqA17 GLY 80 H 0.00 0.26 0.09 -0.55 8.43 8.23 2daqA17 GLY 80 HA2 -0.01 0.02 0.27 -0.51 4.01 3.78 2daqA17 GLY 80 HA3 -0.02 0.11 0.64 -0.51 4.01 4.24 2daqA17 GLN 81 H -0.01 0.13 0.12 -0.55 8.47 8.17 2daqA17 GLN 81 HA -0.00 0.11 0.68 -0.75 4.36 4.39 2daqA17 GLN 81 HB2 -0.01 -0.04 0.12 -0.04 2.15 2.18 2daqA17 GLN 81 HB3 -0.00 0.08 -0.01 -0.04 2.02 2.05 2daqA17 GLN 81 HG2 0.00 0.03 0.12 -0.04 2.40 2.51 2daqA17 GLN 81 HG3 -0.00 -0.01 0.08 -0.04 2.39 2.41 2daqA17 GLN 81 HE21 0.00 0.01 0.03 -0.04 6.97 6.97 2daqA17 GLN 81 HE22 -0.00 -0.02 0.02 -0.04 7.69 7.65 2daqA17 THR 82 H 0.01 0.07 0.17 -0.55 8.28 7.98 2daqA17 THR 82 HA 0.02 0.12 0.52 -0.75 4.39 4.29 2daqA17 THR 82 HB 0.01 0.02 0.05 -0.04 4.32 4.36 2daqA17 THR 82 HG23 0.01 0.01 0.04 -0.04 1.22 1.23 2daqA17 SER 83 H 0.02 0.27 0.12 -0.55 8.46 8.33 2daqA17 SER 83 HA 0.02 -0.00 0.50 -0.75 4.49 4.25 2daqA17 SER 83 HB2 0.01 0.11 -0.43 -0.04 3.95 3.60 2daqA17 SER 83 HB3 0.02 -0.02 -0.04 -0.04 3.93 3.84 2daqA17 ILE 84 H 0.02 0.08 0.10 -0.55 8.25 7.90 2daqA17 ILE 84 HA 0.02 0.02 0.35 -0.75 4.18 3.82 2daqA17 ILE 84 HB 0.02 -0.02 -0.06 -0.04 1.89 1.79 2daqA17 ILE 84 HG12 0.03 0.13 0.15 -0.04 1.49 1.76 2daqA17 ILE 84 HG13 0.03 -0.04 0.19 -0.04 1.21 1.35 2daqA17 ILE 84 HG23 0.04 0.02 -0.25 -0.04 0.93 0.69 2daqA17 ILE 84 HD13 0.02 0.01 0.04 -0.04 0.88 0.90 2daqA17 ASN 85 H 0.04 0.18 0.22 -0.55 8.53 8.41 2daqA17 ASN 85 HA 0.05 0.24 1.02 -0.75 4.76 5.31 2daqA17 ASN 85 HB2 0.04 -0.02 0.01 -0.04 2.88 2.87 2daqA17 ASN 85 HB3 0.03 0.04 -0.04 -0.04 2.79 2.77 2daqA17 ASN 85 HD21 0.03 0.02 -0.01 -0.04 7.03 7.03 2daqA17 ASN 85 HD22 0.05 -0.03 -0.19 -0.04 7.74 7.53 2daqA17 LYS 86 H 0.08 0.24 0.15 -0.55 8.42 8.33 2daqA17 LYS 86 HA 0.10 0.14 0.64 -0.75 4.32 4.45 2daqA17 LYS 86 HB2 0.09 0.16 -0.32 -0.04 1.87 1.76 2daqA17 LYS 86 HB3 0.16 -0.09 0.02 -0.04 1.79 1.83 2daqA17 LYS 86 HG2 0.13 0.02 0.02 -0.04 1.46 1.58 2daqA17 LYS 86 HG3 0.15 -0.13 0.13 -0.04 1.46 1.57 2daqA17 LYS 86 HD2 0.06 0.18 0.13 -0.04 1.69 2.02 2daqA17 LYS 86 HD3 0.06 0.02 0.03 -0.04 1.68 1.75 2daqA17 LYS 86 HE2 0.06 -0.00 0.06 -0.04 2.99 3.07 2daqA17 LYS 86 HE3 0.07 -0.07 0.13 -0.04 2.99 3.08 2daqA17 THR 87 H 0.16 0.25 0.13 -0.55 8.28 8.28 2daqA17 THR 87 HA 0.16 0.08 0.38 -0.75 4.39 4.26 2daqA17 THR 87 HB 0.35 -0.01 0.12 -0.04 4.32 4.74 2daqA17 THR 87 HG23 0.30 0.02 -0.11 -0.04 1.22 1.39 2daqA17 PHE 88 H 0.44 0.10 -0.25 -0.55 8.34 8.09 2daqA17 PHE 88 HA -0.87 0.09 0.33 -0.75 4.62 3.42 2daqA17 PHE 88 HB2 0.08 0.02 0.08 -0.04 3.15 3.29 2daqA17 PHE 88 HB3 -0.02 -0.03 0.02 -0.04 3.06 2.99 2daqA17 PHE 88 HD2 -0.48 0.00 -0.00 -0.04 7.28 6.76 2daqA17 PHE 88 HE2 0.04 0.15 0.04 -0.04 7.38 7.57 2daqA17 PHE 88 HZ 0.18 -0.02 0.01 -0.04 7.32 7.45 2daqA17 LYS 89 H 0.12 0.34 -0.20 -0.55 8.42 8.12 2daqA17 LYS 89 HA -0.16 0.03 0.43 -0.75 4.32 3.87 2daqA17 LYS 89 HB2 0.06 0.05 0.23 -0.04 1.87 2.17 2daqA17 LYS 89 HB3 0.01 -0.02 0.08 -0.04 1.79 1.83 2daqA17 LYS 89 HG2 0.01 0.01 0.02 -0.04 1.46 1.46 2daqA17 LYS 89 HG3 -0.02 -0.02 0.07 -0.04 1.46 1.45 2daqA17 LYS 89 HD2 0.11 -0.05 0.02 -0.04 1.69 1.73 2daqA17 LYS 89 HD3 0.06 0.07 0.04 -0.04 1.68 1.81 2daqA17 LYS 89 HE2 0.04 0.00 -0.04 -0.04 2.99 2.95 2daqA17 LYS 89 HE3 0.07 0.04 -0.05 -0.04 2.99 3.02 2daqA17 LYS 90 H 0.03 0.25 0.01 -0.55 8.42 8.16 2daqA17 LYS 90 HA 0.01 -0.01 0.38 -0.75 4.32 3.94 2daqA17 LYS 90 HB2 0.10 0.04 0.24 -0.04 1.87 2.21 2daqA17 LYS 90 HB3 0.14 -0.02 0.09 -0.04 1.79 1.96 2daqA17 LYS 90 HG2 0.12 0.02 0.09 -0.04 1.46 1.64 2daqA17 LYS 90 HG3 0.05 -0.04 0.10 -0.04 1.46 1.53 2daqA17 LYS 90 HD2 0.06 -0.02 0.02 -0.04 1.69 1.70 2daqA17 LYS 90 HD3 0.08 -0.05 0.03 -0.04 1.68 1.70 2daqA17 LYS 90 HE2 0.07 0.10 0.05 -0.04 2.99 3.16 2daqA17 LYS 90 HE3 0.11 0.00 0.04 -0.04 2.99 3.10 2daqA17 ALA 91 H -0.12 0.44 -0.50 -0.55 8.40 7.68 2daqA17 ALA 91 HA 0.02 -0.17 0.47 -0.75 4.34 3.91 2daqA17 ALA 91 HB3 -0.42 0.02 -0.09 -0.04 1.41 0.88 2daqA17 LEU 92 H -0.54 0.67 0.26 -0.55 8.37 8.21 2daqA17 LEU 92 HA -0.37 -0.03 0.39 -0.75 4.35 3.58 2daqA17 LEU 92 HB2 -0.26 0.01 0.22 -0.04 1.64 1.58 2daqA17 LEU 92 HB3 -0.19 -0.00 0.07 -0.04 1.64 1.49 2daqA17 LEU 92 HG -1.20 0.18 0.04 -0.04 1.64 0.61 2daqA17 LEU 92 HD13 -0.17 -0.03 -0.06 -0.04 0.93 0.62 2daqA17 LEU 92 HD23 -0.36 -0.01 0.05 -0.04 0.89 0.53 2daqA17 GLU 93 H -0.17 0.76 -0.18 -0.55 8.60 8.46 2daqA17 GLU 93 HA -0.12 0.03 0.41 -0.75 4.29 3.86 2daqA17 GLU 93 HB2 -0.08 0.06 0.11 -0.04 2.09 2.13 2daqA17 GLU 93 HB3 -0.07 -0.03 -0.00 -0.04 1.99 1.84 2daqA17 GLU 93 HG2 -0.07 -0.01 -0.02 -0.04 2.34 2.20 2daqA17 GLU 93 HG3 -0.06 -0.00 -0.10 -0.04 2.34 2.14 2daqA17 GLU 94 H -0.15 0.64 0.09 -0.55 8.60 8.63 2daqA17 GLU 94 HA -0.19 -0.04 0.39 -0.75 4.29 3.69 2daqA17 GLU 94 HB2 -0.12 0.14 0.37 -0.04 2.09 2.44 2daqA17 GLU 94 HB3 -0.32 -0.07 0.03 -0.04 1.99 1.59 2daqA17 GLU 94 HG2 -0.06 -0.04 0.11 -0.04 2.34 2.31 2daqA17 GLU 94 HG3 0.05 0.06 0.12 -0.04 2.34 2.52 2daqA17 ALA 95 H -0.63 0.99 -0.04 -0.55 8.40 8.17 2daqA17 ALA 95 HA -1.87 -0.09 0.29 -0.75 4.34 1.91 2daqA17 ALA 95 HB3 -0.47 0.05 0.00 -0.04 1.41 0.95 2daqA17 ALA 96 H -0.33 0.51 -0.25 -0.55 8.40 7.78 2daqA17 ALA 96 HA -0.24 -0.03 0.39 -0.75 4.34 3.71 2daqA17 ALA 96 HB3 -0.10 0.02 0.16 -0.04 1.41 1.45 2daqA17 LYS 97 H -0.17 0.54 0.05 -0.55 8.42 8.29 2daqA17 LYS 97 HA -0.06 -0.02 0.34 -0.75 4.32 3.83 2daqA17 LYS 97 HB2 -0.13 0.06 0.15 -0.04 1.87 1.91 2daqA17 LYS 97 HB3 -0.11 -0.04 0.11 -0.04 1.79 1.70 2daqA17 LYS 97 HG2 -0.05 -0.02 -0.01 -0.04 1.46 1.33 2daqA17 LYS 97 HG3 -0.05 -0.01 0.04 -0.04 1.46 1.40 2daqA17 LYS 97 HD2 -0.05 0.01 -0.01 -0.04 1.69 1.59 2daqA17 LYS 97 HD3 -0.06 -0.02 -0.03 -0.04 1.68 1.53 2daqA17 LYS 97 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.89 2daqA17 LYS 97 HE3 -0.03 0.01 -0.01 -0.04 2.99 2.91 2daqA17 ARG 98 H -0.23 0.59 -0.05 -0.55 8.46 8.22 2daqA17 ARG 98 HA -0.06 -0.05 0.35 -0.75 4.34 3.82 2daqA17 ARG 98 HB2 -0.26 0.22 0.13 -0.04 1.90 1.96 2daqA17 ARG 98 HB3 0.01 -0.07 -0.03 -0.04 1.80 1.67 2daqA17 ARG 98 HG2 -0.20 0.06 0.01 -0.04 1.67 1.50 2daqA17 ARG 98 HG3 -0.00 -0.05 -0.08 -0.04 1.67 1.50 2daqA17 ARG 98 HD2 0.12 -0.01 -0.03 -0.04 3.22 3.26 2daqA17 ARG 98 HD3 -0.00 -0.02 0.02 -0.04 3.22 3.17 2daqA17 PHE 99 H -0.06 0.61 -0.04 -0.55 8.34 8.30 2daqA17 PHE 99 HA -0.10 -0.10 0.40 -0.75 4.62 4.07 2daqA17 PHE 99 HB2 -0.36 0.02 0.17 -0.04 3.15 2.94 2daqA17 PHE 99 HB3 -0.16 0.22 0.17 -0.04 3.06 3.25 2daqA17 PHE 99 HD2 -0.06 -0.02 -0.08 -0.04 7.28 7.07 2daqA17 PHE 99 HE2 0.12 0.07 -0.00 -0.04 7.38 7.53 2daqA17 PHE 99 HZ 0.11 -0.05 -0.03 -0.04 7.32 7.31 2daqA17 GLN 100 H 0.05 0.66 -0.23 -0.55 8.47 8.40 2daqA17 GLN 100 HA 0.03 0.01 0.54 -0.75 4.36 4.20 2daqA17 GLN 100 HB2 -0.00 0.04 0.10 -0.04 2.15 2.24 2daqA17 GLN 100 HB3 0.02 -0.09 0.06 -0.04 2.02 1.97 2daqA17 GLN 100 HG2 0.15 0.01 -0.03 -0.04 2.40 2.49 2daqA17 GLN 100 HG3 0.02 -0.09 -0.25 -0.04 2.39 2.03 2daqA17 GLN 100 HE21 0.01 -0.03 -0.09 -0.04 6.97 6.81 2daqA17 GLN 100 HE22 0.03 -0.03 -0.05 -0.04 7.69 7.60 2daqA17 GLU 101 H -0.04 0.59 0.07 -0.55 8.60 8.67 2daqA17 GLU 101 HA -0.04 0.02 0.51 -0.75 4.29 4.03 2daqA17 GLU 101 HB2 -0.04 -0.01 0.15 -0.04 2.09 2.14 2daqA17 GLU 101 HB3 -0.04 -0.07 0.02 -0.04 1.99 1.87 2daqA17 GLU 101 HG2 -0.04 -0.02 -0.10 -0.04 2.34 2.14 2daqA17 GLU 101 HG3 -0.05 -0.03 -0.58 -0.04 2.34 1.64 2daqA17 LEU 102 H -0.08 0.75 0.12 -0.55 8.37 8.61 2daqA17 LEU 102 HA -0.06 -0.04 0.34 -0.75 4.35 3.84 2daqA17 LEU 102 HB2 -0.15 0.06 0.11 -0.04 1.64 1.61 2daqA17 LEU 102 HB3 -0.13 0.05 0.02 -0.04 1.64 1.54 2daqA17 LEU 102 HG -0.05 0.05 0.05 -0.04 1.64 1.66 2daqA17 LEU 102 HD13 -0.03 -0.05 -0.01 -0.04 0.93 0.80 2daqA17 LEU 102 HD23 -0.04 -0.03 -0.23 -0.04 0.89 0.55 2daqA17 LYS 103 H -0.20 0.32 -0.13 -0.55 8.42 7.85 2daqA17 LYS 103 HA -0.10 -0.01 0.35 -0.75 4.32 3.81 2daqA17 LYS 103 HB2 -0.10 -0.04 0.04 -0.04 1.87 1.73 2daqA17 LYS 103 HB3 -0.26 -0.06 0.14 -0.04 1.79 1.57 2daqA17 LYS 103 HG2 -0.14 0.02 0.10 -0.04 1.46 1.40 2daqA17 LYS 103 HG3 -0.06 0.04 0.03 -0.04 1.46 1.42 2daqA17 LYS 103 HD2 -0.20 -0.09 0.05 -0.04 1.69 1.40 2daqA17 LYS 103 HD3 -0.11 0.09 -0.03 -0.04 1.68 1.59 2daqA17 LYS 103 HE2 0.12 -0.08 -0.01 -0.04 2.99 2.98 2daqA17 LYS 103 HE3 0.03 0.00 0.05 -0.04 2.99 3.03 2daqA17 ALA 104 H -0.07 0.33 -0.32 -0.55 8.40 7.80 2daqA17 ALA 104 HA -0.03 -0.10 0.34 -0.75 4.34 3.80 2daqA17 ALA 104 HB3 -0.03 -0.05 0.17 -0.04 1.41 1.46 2daqA17 SER 105 H -0.04 0.91 -0.01 -0.55 8.46 8.77 2daqA17 SER 105 HA -0.03 -0.17 0.36 -0.75 4.49 3.90 2daqA17 SER 105 HB2 -0.04 0.38 -0.03 -0.04 3.95 4.22 2daqA17 SER 105 HB3 -0.03 0.02 0.19 -0.04 3.93 4.08 2daqA17 GLY 106 H -0.03 0.04 0.01 -0.55 8.43 7.91 2daqA17 GLY 106 HA2 -0.02 -0.08 0.28 -0.51 4.01 3.68 2daqA17 GLY 106 HA3 -0.02 0.29 0.78 -0.51 4.01 4.55 2daqA17 PRO 107 HA -0.01 0.02 0.49 -0.51 4.44 4.43 2daqA17 PRO 107 HB2 -0.01 0.02 0.00 -0.04 2.28 2.25 2daqA17 PRO 107 HB3 -0.01 -0.02 0.09 -0.04 2.02 2.04 2daqA17 PRO 107 HG2 -0.01 0.05 0.05 -0.04 2.03 2.08 2daqA17 PRO 107 HG3 -0.01 0.00 0.07 -0.04 2.03 2.05 2daqA17 PRO 107 HD2 -0.01 0.19 0.20 -0.04 3.68 4.02 2daqA17 PRO 107 HD3 -0.01 0.07 0.19 -0.04 3.65 3.85 2daqA17 SER 108 H -0.01 0.02 0.10 -0.55 8.46 8.03 2daqA17 SER 108 HA -0.01 -0.06 0.39 -0.75 4.49 4.05 2daqA17 SER 108 HB2 -0.01 0.06 -0.30 -0.04 3.95 3.66 2daqA17 SER 108 HB3 -0.01 0.03 0.01 -0.04 3.93 3.92 2daqA17 SER 109 H -0.01 -0.00 0.05 -0.55 8.46 7.95 2daqA17 SER 109 HA -0.01 0.24 0.51 -0.75 4.49 4.48 2daqA17 SER 109 HB2 -0.01 0.02 0.00 -0.04 3.95 3.91 2daqA17 SER 109 HB3 -0.01 -0.09 0.06 -0.04 3.93 3.84 2daqA17 GLY 110 H -0.01 0.26 0.07 -0.55 8.43 8.21 2daqA17 GLY 110 HA2 0.00 0.05 0.19 -0.51 4.01 3.74 2daqA17 GLY 110 HA3 -0.00 0.10 0.20 -0.51 4.01 3.80