============================================================================= 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 15.112 4.271 -8.340 -99.200 -91.000 TYR 11 0.840 14.263 2.117 -2.311 -99.200 -91.000 TRP 16 1.040 -4.058 3.874 -6.480 -99.200 -91.000 TRP6 16 1.020 -5.704 3.669 -4.819 -99.200 -91.000 TYR 22 0.840 -12.905 -9.943 -3.807 -99.200 -91.000 TRP 24 1.040 -6.959 -2.539 -8.504 -99.200 -91.000 TRP6 24 1.020 -4.884 -2.572 -9.600 -99.200 -91.000 TRP 25 1.040 -4.960 -1.573 1.446 -99.200 -91.000 TRP6 25 1.020 -7.074 -1.990 2.379 -99.200 -91.000 HIS 44 0.900 9.460 -12.390 -3.220 -99.200 -91.000 PHE 49 1.000 9.063 -1.756 -5.781 -99.200 -91.000 PHE 52 1.000 2.844 1.307 6.392 -99.200 -91.000 PHE 53 1.000 0.588 -4.264 0.659 -99.200 -91.000 PHE 54 1.000 -0.072 4.159 2.113 -99.200 -91.000 HIS 57 0.900 -1.405 1.312 9.598 -99.200 -91.000 TYR 59 0.840 6.936 -1.955 7.110 -99.200 -91.000 TYR 60 0.840 2.484 -7.656 3.430 -99.200 -91.000 TRP 61 1.040 10.967 -7.822 1.174 -99.200 -91.000 TRP6 61 1.020 12.659 -6.384 0.408 -99.200 -91.000 HIS 63 0.900 5.415 -9.297 -9.194 -99.200 -91.000 PHE 68 1.000 -2.422 1.073 -12.975 -99.200 -91.000 TYR 70 0.840 -2.908 8.839 -4.537 -99.200 -91.000 PHE 77 1.000 -11.324 13.630 -3.634 -99.200 -91.000 PHE 88 1.000 -10.589 1.161 -0.155 -99.200 -91.000 PHE 99 1.000 0.720 12.560 -4.232 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2daqA13 GLY 1 HA2 0.00 -0.12 0.20 -0.51 4.01 3.58 2daqA13 GLY 1 HA3 0.00 0.01 0.08 -0.51 4.01 3.60 2daqA13 SER 2 H 0.01 0.03 0.07 -0.55 8.46 8.02 2daqA13 SER 2 HA 0.01 -0.07 0.37 -0.75 4.49 4.06 2daqA13 SER 2 HB2 0.00 -0.02 0.06 -0.04 3.95 3.96 2daqA13 SER 2 HB3 0.00 -0.03 0.15 -0.04 3.93 4.01 2daqA13 SER 3 H 0.02 -0.01 0.22 -0.55 8.46 8.14 2daqA13 SER 3 HA 0.02 -0.13 0.47 -0.75 4.49 4.10 2daqA13 SER 3 HB2 0.01 0.22 0.09 -0.04 3.95 4.23 2daqA13 SER 3 HB3 0.01 0.02 0.06 -0.04 3.93 3.98 2daqA13 GLY 4 H 0.03 -0.03 0.07 -0.55 8.43 7.96 2daqA13 GLY 4 HA2 0.01 0.25 0.78 -0.51 4.01 4.54 2daqA13 GLY 4 HA3 0.02 -0.04 0.40 -0.51 4.01 3.88 2daqA13 SER 5 H 0.01 0.27 0.23 -0.55 8.46 8.42 2daqA13 SER 5 HA 0.01 0.14 0.67 -0.75 4.49 4.56 2daqA13 SER 5 HB2 -0.00 0.01 0.15 -0.04 3.95 4.06 2daqA13 SER 5 HB3 0.00 0.09 -0.20 -0.04 3.93 3.78 2daqA13 SER 6 H -0.00 0.22 0.21 -0.55 8.46 8.34 2daqA13 SER 6 HA -0.00 0.21 1.00 -0.75 4.49 4.94 2daqA13 SER 6 HB2 0.01 -0.01 0.04 -0.04 3.95 3.95 2daqA13 SER 6 HB3 0.00 0.10 0.04 -0.04 3.93 4.03 2daqA13 GLY 7 H -0.03 0.05 0.09 -0.55 8.43 7.99 2daqA13 GLY 7 HA2 -0.03 0.26 0.86 -0.51 4.01 4.59 2daqA13 GLY 7 HA3 -0.07 0.01 0.38 -0.51 4.01 3.82 2daqA13 LYS 8 H -0.06 0.21 0.11 -0.55 8.42 8.13 2daqA13 LYS 8 HA 0.03 0.17 0.77 -0.75 4.32 4.54 2daqA13 LYS 8 HB2 0.02 0.03 0.15 -0.04 1.87 2.04 2daqA13 LYS 8 HB3 0.08 0.00 0.20 -0.04 1.79 2.03 2daqA13 LYS 8 HG2 0.03 0.03 -0.01 -0.04 1.46 1.47 2daqA13 LYS 8 HG3 0.01 -0.06 -0.11 -0.04 1.46 1.26 2daqA13 LYS 8 HD2 0.03 0.01 0.03 -0.04 1.69 1.72 2daqA13 LYS 8 HD3 0.04 -0.00 0.02 -0.04 1.68 1.69 2daqA13 LYS 8 HE2 0.01 0.01 -0.02 -0.04 2.99 2.96 2daqA13 LYS 8 HE3 0.01 -0.00 -0.00 -0.04 2.99 2.95 2daqA13 LEU 9 H -0.03 -0.04 -0.63 -0.55 8.37 7.12 2daqA13 LEU 9 HA -0.05 0.00 0.21 -0.75 4.35 3.76 2daqA13 LEU 9 HB2 0.02 0.26 -0.07 -0.04 1.64 1.81 2daqA13 LEU 9 HB3 -0.25 -0.10 0.05 -0.04 1.64 1.29 2daqA13 LEU 9 HG 0.05 0.01 -0.20 -0.04 1.64 1.46 2daqA13 LEU 9 HD13 0.29 0.03 -0.11 -0.04 0.93 1.10 2daqA13 LEU 9 HD23 0.05 -0.00 -0.13 -0.04 0.89 0.76 2daqA13 HIS 10 H -0.23 0.08 -0.09 -0.55 8.41 7.62 2daqA13 HIS 10 HA -0.41 0.13 0.41 -0.75 4.63 4.01 2daqA13 HIS 10 HB2 -0.11 -0.07 -0.34 -0.04 3.26 2.70 2daqA13 HIS 10 HB3 -0.13 -0.03 0.08 -0.04 3.20 3.08 2daqA13 HIS 10 HD2 -0.01 -0.01 -0.02 -0.04 6.97 6.88 2daqA13 HIS 10 HE1 -0.02 -0.04 0.02 -0.04 7.75 7.66 2daqA13 TYR 11 H 0.06 0.32 0.10 -0.55 8.29 8.21 2daqA13 TYR 11 HA -0.12 0.14 0.41 -0.75 4.56 4.23 2daqA13 TYR 11 HB2 -0.03 -0.00 -0.13 -0.04 3.06 2.86 2daqA13 TYR 11 HB3 -0.04 -0.06 -0.08 -0.04 2.98 2.76 2daqA13 TYR 11 HD2 -0.10 0.01 -0.13 -0.04 7.15 6.88 2daqA13 TYR 11 HE2 -0.03 0.03 0.11 -0.04 6.85 6.91 2daqA13 LYS 12 H 0.11 0.21 0.03 -0.55 8.42 8.21 2daqA13 LYS 12 HA 0.05 0.09 0.39 -0.75 4.32 4.10 2daqA13 LYS 12 HB2 0.04 0.03 -0.17 -0.04 1.87 1.73 2daqA13 LYS 12 HB3 0.01 0.02 0.18 -0.04 1.79 1.96 2daqA13 LYS 12 HG2 0.01 0.01 0.14 -0.04 1.46 1.57 2daqA13 LYS 12 HG3 -0.01 -0.04 -0.01 -0.04 1.46 1.36 2daqA13 LYS 12 HD2 -0.01 0.01 0.03 -0.04 1.69 1.67 2daqA13 LYS 12 HD3 -0.03 -0.03 0.02 -0.04 1.68 1.60 2daqA13 LYS 12 HE2 -0.01 0.00 0.00 -0.04 2.99 2.95 2daqA13 LYS 12 HE3 -0.02 0.06 0.03 -0.04 2.99 3.01 2daqA13 GLN 13 H 0.04 0.22 -0.04 -0.55 8.47 8.14 2daqA13 GLN 13 HA 0.04 0.19 0.83 -0.75 4.36 4.68 2daqA13 GLN 13 HB2 0.02 0.17 -0.14 -0.04 2.15 2.16 2daqA13 GLN 13 HB3 -0.02 -0.16 -0.12 -0.04 2.02 1.69 2daqA13 GLN 13 HG2 0.06 -0.02 -0.36 -0.04 2.40 2.04 2daqA13 GLN 13 HG3 0.09 0.08 0.03 -0.04 2.39 2.54 2daqA13 GLN 13 HE21 0.09 0.08 -0.05 -0.04 6.97 7.05 2daqA13 GLN 13 HE22 0.04 -0.08 -0.01 -0.04 7.69 7.60 2daqA13 ILE 14 H 0.13 0.20 0.18 -0.55 8.25 8.21 2daqA13 ILE 14 HA 0.09 0.08 0.80 -0.75 4.18 4.39 2daqA13 ILE 14 HB 0.21 0.04 0.20 -0.04 1.89 2.30 2daqA13 ILE 14 HG12 0.11 -0.12 0.00 -0.04 1.49 1.44 2daqA13 ILE 14 HG13 0.26 0.03 0.11 -0.04 1.21 1.57 2daqA13 ILE 14 HG23 -0.40 0.04 0.02 -0.04 0.93 0.56 2daqA13 ILE 14 HD13 0.07 0.04 0.01 -0.04 0.88 0.96 2daqA13 VAL 15 H 0.01 1.08 0.67 -0.55 8.24 9.44 2daqA13 VAL 15 HA 0.20 0.12 0.88 -0.75 4.13 4.57 2daqA13 VAL 15 HB 0.24 -0.09 -0.04 -0.04 2.12 2.19 2daqA13 VAL 15 HG13 0.15 -0.03 -0.25 -0.04 0.97 0.80 2daqA13 VAL 15 HG23 0.10 0.03 -0.15 -0.04 0.95 0.89 2daqA13 TRP 16 H 0.51 0.57 0.31 -0.55 7.97 8.81 2daqA13 TRP 16 HA 0.25 0.08 0.92 -0.75 4.62 5.12 2daqA13 TRP 16 HB2 0.30 -0.06 0.11 -0.04 3.23 3.54 2daqA13 TRP 16 HB3 0.43 0.03 -0.11 -0.04 3.23 3.54 2daqA13 TRP 16 HD1 0.13 0.06 -0.36 -0.04 7.22 7.01 2daqA13 TRP 16 HE1 -0.20 0.03 -0.06 -0.04 10.20 9.93 2daqA13 TRP 16 HE3 0.27 0.00 -0.49 -0.04 7.59 7.34 2daqA13 TRP 16 HZ2 -0.01 0.10 -0.02 -0.04 7.44 7.48 2daqA13 TRP 16 HZ3 0.04 0.08 -0.14 -0.04 7.13 7.07 2daqA13 TRP 16 HH2 -0.07 0.00 -0.01 -0.04 7.19 7.07 2daqA13 VAL 17 H 0.24 0.50 0.35 -0.55 8.24 8.78 2daqA13 VAL 17 HA 0.20 0.01 0.51 -0.75 4.13 4.09 2daqA13 VAL 17 HB -0.25 0.07 -0.03 -0.04 2.12 1.86 2daqA13 VAL 17 HG13 -0.19 -0.03 -0.25 -0.04 0.97 0.47 2daqA13 VAL 17 HG23 -0.34 -0.02 -0.13 -0.04 0.95 0.43 2daqA13 LYS 18 H 0.12 0.18 0.13 -0.55 8.42 8.29 2daqA13 LYS 18 HA -0.65 0.04 0.70 -0.75 4.32 3.66 2daqA13 LYS 18 HB2 -0.47 0.15 0.07 -0.04 1.87 1.58 2daqA13 LYS 18 HB3 -0.06 0.02 0.16 -0.04 1.79 1.87 2daqA13 LYS 18 HG2 -0.19 -0.02 -0.08 -0.04 1.46 1.13 2daqA13 LYS 18 HG3 -0.50 -0.14 -0.34 -0.04 1.46 0.45 2daqA13 LYS 18 HD2 -2.16 -0.06 -0.09 -0.04 1.69 -0.67 2daqA13 LYS 18 HD3 -0.25 0.06 -0.03 -0.04 1.68 1.42 2daqA13 LYS 18 HE2 -0.13 0.05 -0.02 -0.04 2.99 2.85 2daqA13 LYS 18 HE3 -0.35 -0.05 -0.29 -0.04 2.99 2.25 2daqA13 LEU 19 H -0.34 0.16 -0.06 -0.55 8.37 7.58 2daqA13 LEU 19 HA -0.02 0.22 0.80 -0.75 4.35 4.59 2daqA13 LEU 19 HB2 0.03 0.14 0.13 -0.04 1.64 1.89 2daqA13 LEU 19 HB3 0.00 0.00 0.12 -0.04 1.64 1.72 2daqA13 LEU 19 HG 0.21 -0.00 -0.06 -0.04 1.64 1.75 2daqA13 LEU 19 HD13 0.08 0.02 -0.00 -0.04 0.93 0.99 2daqA13 LEU 19 HD23 0.18 -0.01 -0.43 -0.04 0.89 0.60 2daqA13 GLY 20 H -0.10 0.27 -0.43 -0.55 8.43 7.61 2daqA13 GLY 20 HA2 -0.05 0.04 0.30 -0.51 4.01 3.79 2daqA13 GLY 20 HA3 -0.04 0.09 0.35 -0.51 4.01 3.90 2daqA13 ASN 21 H -0.01 0.66 0.15 -0.55 8.53 8.78 2daqA13 ASN 21 HA -0.11 -0.03 0.24 -0.75 4.76 4.10 2daqA13 ASN 21 HB2 0.02 -0.04 -0.27 -0.04 2.88 2.54 2daqA13 ASN 21 HB3 0.02 -0.03 0.15 -0.04 2.79 2.89 2daqA13 ASN 21 HD21 0.02 -0.04 -0.00 -0.04 7.03 6.97 2daqA13 ASN 21 HD22 0.03 -0.02 0.02 -0.04 7.74 7.73 2daqA13 TYR 22 H -0.04 0.09 -0.20 -0.55 8.29 7.59 2daqA13 TYR 22 HA 0.01 -0.02 0.40 -0.75 4.56 4.21 2daqA13 TYR 22 HB2 -0.03 0.02 -0.56 -0.04 3.06 2.45 2daqA13 TYR 22 HB3 -0.00 0.03 0.17 -0.04 2.98 3.13 2daqA13 TYR 22 HD2 0.00 0.06 0.02 -0.04 7.15 7.19 2daqA13 TYR 22 HE2 -0.00 -0.02 0.02 -0.04 6.85 6.80 2daqA13 ARG 23 H 0.07 0.09 0.05 -0.55 8.46 8.12 2daqA13 ARG 23 HA 0.18 -0.05 0.42 -0.75 4.34 4.14 2daqA13 ARG 23 HB2 0.22 0.09 -0.29 -0.04 1.90 1.88 2daqA13 ARG 23 HB3 0.15 0.08 0.04 -0.04 1.80 2.03 2daqA13 ARG 23 HG2 -0.20 0.02 0.02 -0.04 1.67 1.46 2daqA13 ARG 23 HG3 -0.00 -0.04 0.07 -0.04 1.67 1.66 2daqA13 ARG 23 HD2 0.18 -0.02 -0.11 -0.04 3.22 3.23 2daqA13 ARG 23 HD3 0.03 -0.00 -0.03 -0.04 3.22 3.18 2daqA13 TRP 24 H 0.58 0.03 0.09 -0.55 7.97 8.12 2daqA13 TRP 24 HA 0.27 0.02 0.42 -0.75 4.62 4.57 2daqA13 TRP 24 HB2 -0.06 -0.04 0.04 -0.04 3.23 3.14 2daqA13 TRP 24 HB3 0.26 0.10 -0.09 -0.04 3.23 3.47 2daqA13 TRP 24 HD1 -0.04 -0.12 0.01 -0.04 7.22 7.03 2daqA13 TRP 24 HE1 -0.06 0.01 -0.06 -0.04 10.20 10.04 2daqA13 TRP 24 HE3 0.25 0.05 -0.35 -0.04 7.59 7.49 2daqA13 TRP 24 HZ2 0.00 0.00 -0.06 -0.04 7.44 7.35 2daqA13 TRP 24 HZ3 0.37 0.14 -0.09 -0.04 7.13 7.51 2daqA13 TRP 24 HH2 0.25 0.05 -0.07 -0.04 7.19 7.39 2daqA13 TRP 25 H 0.57 0.56 0.27 -0.55 7.97 8.82 2daqA13 TRP 25 HA 0.51 0.18 0.97 -0.75 4.62 5.53 2daqA13 TRP 25 HB2 0.22 0.07 -0.01 -0.04 3.23 3.47 2daqA13 TRP 25 HB3 0.06 -0.05 0.04 -0.04 3.23 3.24 2daqA13 TRP 25 HD1 -0.09 0.11 -0.02 -0.04 7.22 7.17 2daqA13 TRP 25 HE1 0.09 0.74 0.04 -0.04 10.20 11.04 2daqA13 TRP 25 HE3 0.31 0.15 -0.07 -0.04 7.59 7.94 2daqA13 TRP 25 HZ2 0.12 -0.09 -0.10 -0.04 7.44 7.32 2daqA13 TRP 25 HZ3 0.23 -0.02 0.01 -0.04 7.13 7.31 2daqA13 TRP 25 HH2 0.21 -0.20 -0.05 -0.04 7.19 7.12 2daqA13 PRO 26 HA -0.34 0.10 0.76 -0.51 4.44 4.46 2daqA13 PRO 26 HB2 -0.24 0.02 0.03 -0.04 2.28 2.05 2daqA13 PRO 26 HB3 -1.52 0.07 0.08 -0.04 2.02 0.61 2daqA13 PRO 26 HG2 -0.42 -0.02 -0.13 -0.04 2.03 1.42 2daqA13 PRO 26 HG3 -0.53 0.07 -0.01 -0.04 2.03 1.52 2daqA13 PRO 26 HD2 -1.22 0.04 0.20 -0.04 3.68 2.66 2daqA13 PRO 26 HD3 -0.09 0.24 0.20 -0.04 3.65 3.95 2daqA13 ALA 27 H -0.19 0.92 0.57 -0.55 8.40 9.15 2daqA13 ALA 27 HA -1.46 0.03 0.69 -0.75 4.34 2.84 2daqA13 ALA 27 HB3 -0.47 0.02 -0.20 -0.04 1.41 0.72 2daqA13 GLU 28 H -0.46 0.42 0.28 -0.55 8.60 8.29 2daqA13 GLU 28 HA 0.03 0.30 1.18 -0.75 4.29 5.05 2daqA13 GLU 28 HB2 0.31 0.00 -0.10 -0.04 2.09 2.26 2daqA13 GLU 28 HB3 0.30 -0.04 0.06 -0.04 1.99 2.26 2daqA13 GLU 28 HG2 0.08 0.07 -0.23 -0.04 2.34 2.21 2daqA13 GLU 28 HG3 0.11 -0.04 -0.33 -0.04 2.34 2.04 2daqA13 ILE 29 H 0.03 0.61 0.26 -0.55 8.25 8.60 2daqA13 ILE 29 HA 0.08 0.07 0.54 -0.75 4.18 4.12 2daqA13 ILE 29 HB -0.11 -0.16 0.01 -0.04 1.89 1.59 2daqA13 ILE 29 HG12 -0.16 0.09 -0.06 -0.04 1.49 1.31 2daqA13 ILE 29 HG13 0.02 -0.02 -0.01 -0.04 1.21 1.15 2daqA13 ILE 29 HG23 -0.34 0.06 -0.16 -0.04 0.93 0.45 2daqA13 ILE 29 HD13 -0.31 -0.02 -0.11 -0.04 0.88 0.40 2daqA13 CYS 30 H 0.10 0.83 0.57 -0.55 8.50 9.45 2daqA13 CYS 30 HA 0.04 0.05 1.05 -0.75 4.58 4.96 2daqA13 CYS 30 HB2 0.12 -0.04 0.01 -0.04 2.97 3.01 2daqA13 CYS 30 HB3 -0.02 0.06 -0.04 -0.04 2.97 2.93 2daqA13 ASN 31 H -0.18 0.06 0.23 -0.55 8.53 8.10 2daqA13 ASN 31 HA -0.95 0.34 0.83 -0.75 4.76 4.22 2daqA13 ASN 31 HB2 -0.31 -0.14 0.12 -0.04 2.88 2.52 2daqA13 ASN 31 HB3 -0.60 0.04 0.16 -0.04 2.79 2.35 2daqA13 ASN 31 HD21 -0.19 -0.05 0.11 -0.04 7.03 6.87 2daqA13 ASN 31 HD22 -0.13 0.08 0.01 -0.04 7.74 7.66 2daqA13 PRO 32 HA -0.01 0.12 0.46 -0.51 4.44 4.50 2daqA13 PRO 32 HB2 0.18 0.05 -0.01 -0.04 2.28 2.46 2daqA13 PRO 32 HB3 0.46 0.07 0.08 -0.04 2.02 2.59 2daqA13 PRO 32 HG2 0.09 0.04 0.06 -0.04 2.03 2.17 2daqA13 PRO 32 HG3 0.31 0.11 0.10 -0.04 2.03 2.51 2daqA13 PRO 32 HD2 -0.36 0.04 0.24 -0.04 3.68 3.56 2daqA13 PRO 32 HD3 -0.22 0.26 0.30 -0.04 3.65 3.94 2daqA13 ARG 33 H -0.15 0.02 -0.20 -0.55 8.46 7.58 2daqA13 ARG 33 HA -0.04 0.18 0.55 -0.75 4.34 4.28 2daqA13 ARG 33 HB2 -0.12 -0.06 0.01 -0.04 1.90 1.70 2daqA13 ARG 33 HB3 -0.06 0.04 0.01 -0.04 1.80 1.75 2daqA13 ARG 33 HG2 -0.04 -0.07 -0.05 -0.04 1.67 1.47 2daqA13 ARG 33 HG3 -0.06 0.01 0.00 -0.04 1.67 1.59 2daqA13 ARG 33 HD2 -0.03 0.01 0.01 -0.04 3.22 3.17 2daqA13 ARG 33 HD3 -0.02 0.05 -0.02 -0.04 3.22 3.19 2daqA13 SER 34 H -0.16 -0.09 -0.37 -0.55 8.46 7.30 2daqA13 SER 34 HA -0.10 0.13 0.54 -0.75 4.49 4.30 2daqA13 SER 34 HB2 -0.12 -0.02 0.07 -0.04 3.95 3.84 2daqA13 SER 34 HB3 -0.15 -0.07 0.20 -0.04 3.93 3.87 2daqA13 VAL 35 H -0.21 0.26 0.02 -0.55 8.24 7.77 2daqA13 VAL 35 HA -0.54 -0.00 0.26 -0.75 4.13 3.10 2daqA13 VAL 35 HB -0.83 -0.01 0.03 -0.04 2.12 1.26 2daqA13 VAL 35 HG13 -0.29 0.04 -0.06 -0.04 0.97 0.62 2daqA13 VAL 35 HG23 -0.17 0.02 -0.19 -0.04 0.95 0.56 2daqA13 PRO 36 HA -0.09 0.22 0.59 -0.51 4.44 4.65 2daqA13 PRO 36 HB2 -0.04 -0.15 0.05 -0.04 2.28 2.11 2daqA13 PRO 36 HB3 -0.05 0.12 0.12 -0.04 2.02 2.17 2daqA13 PRO 36 HG2 -0.07 0.00 0.05 -0.04 2.03 1.97 2daqA13 PRO 36 HG3 0.00 0.10 0.06 -0.04 2.03 2.15 2daqA13 PRO 36 HD2 -0.96 0.05 0.15 -0.04 3.68 2.88 2daqA13 PRO 36 HD3 -0.71 0.15 0.16 -0.04 3.65 3.21 2daqA13 LEU 37 H -0.03 0.25 0.19 -0.55 8.37 8.24 2daqA13 LEU 37 HA 0.02 0.11 0.39 -0.75 4.35 4.11 2daqA13 LEU 37 HB2 -0.00 0.00 0.16 -0.04 1.64 1.76 2daqA13 LEU 37 HB3 0.01 0.02 0.03 -0.04 1.64 1.66 2daqA13 LEU 37 HG 0.01 0.06 0.08 -0.04 1.64 1.75 2daqA13 LEU 37 HD13 -0.01 0.02 0.06 -0.04 0.93 0.96 2daqA13 LEU 37 HD23 0.01 0.00 0.02 -0.04 0.89 0.88 2daqA13 ASN 38 H -0.00 0.03 -0.62 -0.55 8.53 7.39 2daqA13 ASN 38 HA 0.03 0.08 0.30 -0.75 4.76 4.42 2daqA13 ASN 38 HB2 0.02 -0.07 0.02 -0.04 2.88 2.81 2daqA13 ASN 38 HB3 0.04 0.06 -0.09 -0.04 2.79 2.76 2daqA13 ASN 38 HD21 0.04 0.03 0.03 -0.04 7.03 7.08 2daqA13 ASN 38 HD22 0.03 0.01 0.02 -0.04 7.74 7.76 2daqA13 ILE 39 H 0.02 0.84 -0.41 -0.55 8.25 8.15 2daqA13 ILE 39 HA 0.17 0.17 0.75 -0.75 4.18 4.52 2daqA13 ILE 39 HB -0.09 0.11 -0.05 -0.04 1.89 1.83 2daqA13 ILE 39 HG12 -0.18 0.02 -0.01 -0.04 1.49 1.27 2daqA13 ILE 39 HG13 -0.41 -0.08 -0.02 -0.04 1.21 0.66 2daqA13 ILE 39 HG23 -0.02 -0.01 -0.16 -0.04 0.93 0.69 2daqA13 ILE 39 HD13 0.13 -0.00 -0.27 -0.04 0.88 0.70 2daqA13 GLN 40 H 0.12 0.12 -0.06 -0.55 8.47 8.11 2daqA13 GLN 40 HA 0.42 0.03 0.35 -0.75 4.36 4.39 2daqA13 GLN 40 HB2 0.07 0.03 0.17 -0.04 2.15 2.38 2daqA13 GLN 40 HB3 0.08 0.00 -0.01 -0.04 2.02 2.05 2daqA13 GLN 40 HG2 0.23 -0.02 -0.02 -0.04 2.40 2.55 2daqA13 GLN 40 HG3 0.07 -0.03 -0.12 -0.04 2.39 2.28 2daqA13 GLN 40 HE21 0.00 0.02 -0.11 -0.04 6.97 6.85 2daqA13 GLN 40 HE22 0.01 -0.06 0.00 -0.04 7.69 7.60 2daqA13 GLY 41 H 0.06 0.50 -0.09 -0.55 8.43 8.36 2daqA13 GLY 41 HA2 -0.01 -0.01 0.23 -0.51 4.01 3.71 2daqA13 GLY 41 HA3 0.02 0.00 0.19 -0.51 4.01 3.71 2daqA13 LEU 42 H 0.12 0.13 -1.07 -0.55 8.37 7.00 2daqA13 LEU 42 HA 0.02 -0.04 0.35 -0.75 4.35 3.92 2daqA13 LEU 42 HB2 0.21 -0.01 0.15 -0.04 1.64 1.96 2daqA13 LEU 42 HB3 0.19 -0.07 0.04 -0.04 1.64 1.76 2daqA13 LEU 42 HG 0.23 -0.02 0.03 -0.04 1.64 1.84 2daqA13 LEU 42 HD13 0.40 -0.04 0.03 -0.04 0.93 1.27 2daqA13 LEU 42 HD23 0.12 -0.01 0.03 -0.04 0.89 0.99 2daqA13 LYS 43 H -0.88 0.07 -0.00 -0.55 8.42 7.05 2daqA13 LYS 43 HA -0.94 -0.09 0.35 -0.75 4.32 2.88 2daqA13 LYS 43 HB2 -0.20 0.28 -0.50 -0.04 1.87 1.40 2daqA13 LYS 43 HB3 -0.21 -0.04 0.05 -0.04 1.79 1.56 2daqA13 LYS 43 HG2 -0.38 -0.09 0.04 -0.04 1.46 0.99 2daqA13 LYS 43 HG3 -0.23 0.07 -0.10 -0.04 1.46 1.16 2daqA13 LYS 43 HD2 -0.12 0.02 -0.03 -0.04 1.69 1.52 2daqA13 LYS 43 HD3 -0.15 -0.02 -0.01 -0.04 1.68 1.46 2daqA13 LYS 43 HE2 -0.11 -0.00 -0.06 -0.04 2.99 2.78 2daqA13 LYS 43 HE3 -0.08 -0.02 -0.04 -0.04 2.99 2.81 2daqA13 HIS 44 H -0.40 0.14 0.04 -0.55 8.41 7.65 2daqA13 HIS 44 HA -0.13 0.18 0.60 -0.75 4.63 4.53 2daqA13 HIS 44 HB2 -0.05 -0.05 -0.33 -0.04 3.26 2.79 2daqA13 HIS 44 HB3 0.03 0.06 0.02 -0.04 3.20 3.27 2daqA13 HIS 44 HD2 0.01 -0.10 -0.05 -0.04 6.97 6.78 2daqA13 HIS 44 HE1 -0.02 -0.03 0.05 -0.04 7.75 7.70 2daqA13 ASP 45 H -0.14 0.09 0.11 -0.55 8.40 7.92 2daqA13 ASP 45 HA -0.09 0.18 0.77 -0.75 4.63 4.73 2daqA13 ASP 45 HB2 -0.21 -0.04 0.14 -0.04 2.71 2.56 2daqA13 ASP 45 HB3 -0.03 0.13 0.05 -0.04 2.70 2.81 2daqA13 LEU 46 H -0.00 0.07 0.16 -0.55 8.37 8.05 2daqA13 LEU 46 HA 0.06 0.13 0.36 -0.75 4.35 4.14 2daqA13 LEU 46 HB2 0.02 -0.02 0.17 -0.04 1.64 1.77 2daqA13 LEU 46 HB3 0.04 0.02 0.01 -0.04 1.64 1.67 2daqA13 LEU 46 HG 0.05 -0.02 0.11 -0.04 1.64 1.74 2daqA13 LEU 46 HD13 0.02 0.01 0.02 -0.04 0.93 0.93 2daqA13 LEU 46 HD23 0.03 0.00 0.03 -0.04 0.89 0.92 2daqA13 GLY 47 H 0.11 0.14 0.10 -0.55 8.43 8.23 2daqA13 GLY 47 HA2 0.14 0.02 0.39 -0.51 4.01 4.05 2daqA13 GLY 47 HA3 0.09 0.03 0.52 -0.51 4.01 4.14 2daqA13 ASP 48 H 0.10 0.48 -0.29 -0.55 8.40 8.14 2daqA13 ASP 48 HA -0.25 0.03 0.24 -0.75 4.63 3.89 2daqA13 ASP 48 HB2 0.31 0.07 -0.20 -0.04 2.71 2.84 2daqA13 ASP 48 HB3 0.19 -0.05 -0.57 -0.04 2.70 2.23 2daqA13 PHE 49 H -0.62 0.41 0.25 -0.55 8.34 7.83 2daqA13 PHE 49 HA 0.36 0.15 0.80 -0.75 4.62 5.18 2daqA13 PHE 49 HB2 0.09 0.11 0.11 -0.04 3.15 3.42 2daqA13 PHE 49 HB3 0.10 0.07 0.01 -0.04 3.06 3.20 2daqA13 PHE 49 HD2 0.05 0.10 -0.18 -0.04 7.28 7.21 2daqA13 PHE 49 HE2 0.08 -0.05 -0.07 -0.04 7.38 7.30 2daqA13 PHE 49 HZ 0.09 -0.15 -0.04 -0.04 7.32 7.17 2daqA13 PRO 50 HA -0.72 0.23 0.60 -0.51 4.44 4.03 2daqA13 PRO 50 HB2 -0.39 -0.04 -0.17 -0.04 2.28 1.64 2daqA13 PRO 50 HB3 -1.34 0.02 -0.07 -0.04 2.02 0.59 2daqA13 PRO 50 HG2 -0.16 -0.02 -0.39 -0.04 2.03 1.42 2daqA13 PRO 50 HG3 -0.52 0.00 -0.09 -0.04 2.03 1.38 2daqA13 PRO 50 HD2 0.26 0.21 0.26 -0.04 3.68 4.37 2daqA13 PRO 50 HD3 -0.08 0.14 0.19 -0.04 3.65 3.86 2daqA13 VAL 51 H -0.01 0.38 0.42 -0.55 8.24 8.48 2daqA13 VAL 51 HA 0.15 0.06 0.98 -0.75 4.13 4.57 2daqA13 VAL 51 HB 0.15 -0.03 -0.17 -0.04 2.12 2.03 2daqA13 VAL 51 HG13 0.41 0.06 -0.37 -0.04 0.97 1.03 2daqA13 VAL 51 HG23 0.37 -0.01 -0.02 -0.04 0.95 1.26 2daqA13 PHE 52 H 0.18 0.51 0.22 -0.55 8.34 8.70 2daqA13 PHE 52 HA -0.10 0.22 0.84 -0.75 4.62 4.83 2daqA13 PHE 52 HB2 0.10 -0.01 -0.02 -0.04 3.15 3.17 2daqA13 PHE 52 HB3 -0.06 0.03 0.17 -0.04 3.06 3.15 2daqA13 PHE 52 HD2 -0.50 -0.02 -0.18 -0.04 7.28 6.54 2daqA13 PHE 52 HE2 -0.06 0.03 -0.17 -0.04 7.38 7.13 2daqA13 PHE 52 HZ -0.36 0.04 -0.10 -0.04 7.32 6.87 2daqA13 PHE 53 H -0.18 0.65 0.31 -0.55 8.34 8.57 2daqA13 PHE 53 HA -0.32 0.14 0.81 -0.75 4.62 4.50 2daqA13 PHE 53 HB2 -0.23 -0.03 0.32 -0.04 3.15 3.17 2daqA13 PHE 53 HB3 -0.15 0.04 0.09 -0.04 3.06 3.01 2daqA13 PHE 53 HD2 -0.13 -0.03 -0.13 -0.04 7.28 6.94 2daqA13 PHE 53 HE2 0.04 0.00 -0.13 -0.04 7.38 7.26 2daqA13 PHE 53 HZ 0.04 0.00 -0.12 -0.04 7.32 7.20 2daqA13 PHE 54 H -0.46 0.36 0.31 -0.55 8.34 7.99 2daqA13 PHE 54 HA -0.00 0.06 0.35 -0.75 4.62 4.27 2daqA13 PHE 54 HB2 -0.04 0.09 0.09 -0.04 3.15 3.25 2daqA13 PHE 54 HB3 0.03 -0.06 0.22 -0.04 3.06 3.21 2daqA13 PHE 54 HD2 -0.03 -0.00 -0.20 -0.04 7.28 7.01 2daqA13 PHE 54 HE2 -0.03 0.04 -0.10 -0.04 7.38 7.25 2daqA13 PHE 54 HZ -0.03 0.00 -0.12 -0.04 7.32 7.13 2daqA13 GLY 55 H 0.49 0.18 0.04 -0.55 8.43 8.59 2daqA13 GLY 55 HA2 0.20 0.02 0.29 -0.51 4.01 4.01 2daqA13 GLY 55 HA3 0.51 0.06 0.40 -0.51 4.01 4.47 2daqA13 SER 56 H 0.23 0.69 -0.11 -0.55 8.46 8.73 2daqA13 SER 56 HA -0.16 0.09 0.60 -0.75 4.49 4.27 2daqA13 SER 56 HB2 -0.19 -0.03 0.06 -0.04 3.95 3.74 2daqA13 SER 56 HB3 -0.11 0.00 -0.02 -0.04 3.93 3.76 2daqA13 HIS 57 H -0.09 0.59 0.02 -0.55 8.41 8.39 2daqA13 HIS 57 HA -0.97 0.01 0.28 -0.75 4.63 3.20 2daqA13 HIS 57 HB2 0.09 0.23 0.37 -0.04 3.26 3.90 2daqA13 HIS 57 HB3 0.42 -0.07 0.05 -0.04 3.20 3.56 2daqA13 HIS 57 HD2 0.02 -0.04 -0.23 -0.04 6.97 6.68 2daqA13 HIS 57 HE1 0.12 -0.02 -0.06 -0.04 7.75 7.74 2daqA13 ASP 58 H -0.48 0.19 0.25 -0.55 8.40 7.81 2daqA13 ASP 58 HA -0.36 0.18 0.79 -0.75 4.63 4.48 2daqA13 ASP 58 HB2 -0.49 -0.04 -0.05 -0.04 2.71 2.09 2daqA13 ASP 58 HB3 -0.49 0.07 0.04 -0.04 2.70 2.28 2daqA13 TYR 59 H -0.37 0.16 0.17 -0.55 8.29 7.70 2daqA13 TYR 59 HA -0.24 0.42 0.99 -0.75 4.56 4.98 2daqA13 TYR 59 HB2 -0.20 0.01 0.07 -0.04 3.06 2.90 2daqA13 TYR 59 HB3 -0.22 0.00 0.01 -0.04 2.98 2.73 2daqA13 TYR 59 HD2 -0.01 0.03 -0.12 -0.04 7.15 7.01 2daqA13 TYR 59 HE2 -0.05 0.01 -0.07 -0.04 6.85 6.71 2daqA13 TYR 60 H -0.06 0.34 0.38 -0.55 8.29 8.40 2daqA13 TYR 60 HA -0.04 0.14 0.63 -0.75 4.56 4.53 2daqA13 TYR 60 HB2 -0.17 -0.02 -0.07 -0.04 3.06 2.76 2daqA13 TYR 60 HB3 -0.15 0.02 -0.06 -0.04 2.98 2.75 2daqA13 TYR 60 HD2 -1.13 -0.02 -0.03 -0.04 7.15 5.93 2daqA13 TYR 60 HE2 -0.56 -0.03 -0.06 -0.04 6.85 6.16 2daqA13 TRP 61 H 0.25 0.22 0.06 -0.55 7.97 7.95 2daqA13 TRP 61 HA 0.05 0.26 0.72 -0.75 4.62 4.89 2daqA13 TRP 61 HB2 -0.25 0.05 0.03 -0.04 3.23 3.02 2daqA13 TRP 61 HB3 -0.03 -0.00 -0.18 -0.04 3.23 2.97 2daqA13 TRP 61 HD1 0.01 0.01 -0.07 -0.04 7.22 7.13 2daqA13 TRP 61 HE1 0.02 0.67 -0.06 -0.04 10.20 10.79 2daqA13 TRP 61 HE3 0.10 0.06 -0.46 -0.04 7.59 7.25 2daqA13 TRP 61 HZ2 0.02 -0.03 -0.15 -0.04 7.44 7.25 2daqA13 TRP 61 HZ3 0.15 0.12 -0.03 -0.04 7.13 7.34 2daqA13 TRP 61 HH2 0.09 -0.03 -0.02 -0.04 7.19 7.19 2daqA13 VAL 62 H 0.05 0.48 0.19 -0.55 8.24 8.42 2daqA13 VAL 62 HA -0.02 0.14 0.97 -0.75 4.13 4.46 2daqA13 VAL 62 HB 0.16 0.00 0.03 -0.04 2.12 2.27 2daqA13 VAL 62 HG13 0.09 -0.01 -0.23 -0.04 0.97 0.78 2daqA13 VAL 62 HG23 0.16 0.00 0.01 -0.04 0.95 1.07 2daqA13 HIS 63 H -0.09 0.09 0.13 -0.55 8.41 8.00 2daqA13 HIS 63 HA -0.08 0.04 0.38 -0.75 4.63 4.22 2daqA13 HIS 63 HB2 0.01 0.04 0.18 -0.04 3.26 3.45 2daqA13 HIS 63 HB3 0.04 0.03 0.15 -0.04 3.20 3.38 2daqA13 HIS 63 HD2 0.02 -0.10 -0.07 -0.04 6.97 6.78 2daqA13 HIS 63 HE1 0.04 0.02 0.00 -0.04 7.75 7.76 2daqA13 GLN 64 H 0.02 0.15 0.13 -0.55 8.47 8.22 2daqA13 GLN 64 HA 0.02 0.19 0.92 -0.75 4.36 4.73 2daqA13 GLN 64 HB2 0.39 0.02 0.03 -0.04 2.15 2.55 2daqA13 GLN 64 HB3 0.15 0.12 -0.08 -0.04 2.02 2.16 2daqA13 GLN 64 HG2 0.06 -0.09 0.02 -0.04 2.40 2.35 2daqA13 GLN 64 HG3 0.11 0.01 -0.21 -0.04 2.39 2.25 2daqA13 GLN 64 HE21 0.07 -0.03 -0.01 -0.04 6.97 6.96 2daqA13 GLN 64 HE22 0.10 -0.01 0.03 -0.04 7.69 7.77 2daqA13 GLY 65 H 0.14 0.17 0.10 -0.55 8.43 8.29 2daqA13 GLY 65 HA2 0.03 0.09 0.36 -0.51 4.01 3.98 2daqA13 GLY 65 HA3 -0.01 0.20 0.73 -0.51 4.01 4.42 2daqA13 ARG 66 H -0.02 0.11 -0.52 -0.55 8.46 7.48 2daqA13 ARG 66 HA 0.09 0.17 0.51 -0.75 4.34 4.36 2daqA13 ARG 66 HB2 0.06 0.04 -0.10 -0.04 1.90 1.86 2daqA13 ARG 66 HB3 0.10 -0.03 0.06 -0.04 1.80 1.89 2daqA13 ARG 66 HG2 -0.19 0.02 -0.17 -0.04 1.67 1.30 2daqA13 ARG 66 HG3 -0.80 -0.01 -0.11 -0.04 1.67 0.70 2daqA13 ARG 66 HD2 0.18 -0.02 -0.02 -0.04 3.22 3.33 2daqA13 ARG 66 HD3 0.06 -0.01 0.01 -0.04 3.22 3.24 2daqA13 VAL 67 H 0.17 -0.12 -0.29 -0.55 8.24 7.46 2daqA13 VAL 67 HA 0.40 0.35 0.84 -0.75 4.13 4.98 2daqA13 VAL 67 HB 0.28 0.02 -0.13 -0.04 2.12 2.24 2daqA13 VAL 67 HG13 0.28 -0.02 -0.13 -0.04 0.97 1.06 2daqA13 VAL 67 HG23 0.24 -0.03 -0.26 -0.04 0.95 0.86 2daqA13 PHE 68 H 0.60 0.34 0.26 -0.55 8.34 8.99 2daqA13 PHE 68 HA 0.18 0.28 0.91 -0.75 4.62 5.23 2daqA13 PHE 68 HB2 0.34 0.03 0.10 -0.04 3.15 3.58 2daqA13 PHE 68 HB3 0.24 0.03 -0.11 -0.04 3.06 3.18 2daqA13 PHE 68 HD2 0.14 0.06 -0.10 -0.04 7.28 7.34 2daqA13 PHE 68 HE2 0.00 -0.01 -0.04 -0.04 7.38 7.29 2daqA13 PHE 68 HZ -0.07 -0.03 -0.03 -0.04 7.32 7.16 2daqA13 PRO 69 HA 0.22 0.13 0.63 -0.51 4.44 4.92 2daqA13 PRO 69 HB2 0.14 0.05 -0.06 -0.04 2.28 2.37 2daqA13 PRO 69 HB3 0.11 0.00 0.06 -0.04 2.02 2.15 2daqA13 PRO 69 HG2 0.08 0.03 0.08 -0.04 2.03 2.18 2daqA13 PRO 69 HG3 0.01 0.04 0.07 -0.04 2.03 2.10 2daqA13 PRO 69 HD2 0.15 0.09 0.20 -0.04 3.68 4.07 2daqA13 PRO 69 HD3 -0.14 0.21 0.23 -0.04 3.65 3.91 2daqA13 TYR 70 H 0.31 0.42 0.24 -0.55 8.29 8.72 2daqA13 TYR 70 HA 0.32 0.05 0.59 -0.75 4.56 4.77 2daqA13 TYR 70 HB2 -0.20 -0.07 -0.17 -0.04 3.06 2.57 2daqA13 TYR 70 HB3 -0.00 0.03 0.02 -0.04 2.98 2.99 2daqA13 TYR 70 HD2 -0.81 -0.10 -0.30 -0.04 7.15 5.90 2daqA13 TYR 70 HE2 -0.51 -0.07 -0.07 -0.04 6.85 6.17 2daqA13 VAL 71 H -0.22 0.14 0.14 -0.55 8.24 7.74 2daqA13 VAL 71 HA 0.02 0.13 0.70 -0.75 4.13 4.22 2daqA13 VAL 71 HB -0.16 0.06 -0.06 -0.04 2.12 1.92 2daqA13 VAL 71 HG13 -0.04 -0.01 -0.08 -0.04 0.97 0.80 2daqA13 VAL 71 HG23 0.01 0.00 -0.13 -0.04 0.95 0.79 2daqA13 GLU 72 H -0.02 0.01 0.10 -0.55 8.60 8.13 2daqA13 GLU 72 HA -0.21 0.29 0.99 -0.75 4.29 4.59 2daqA13 GLU 72 HB2 0.09 0.03 -0.03 -0.04 2.09 2.14 2daqA13 GLU 72 HB3 0.17 -0.06 0.10 -0.04 1.99 2.16 2daqA13 GLU 72 HG2 0.03 0.02 0.04 -0.04 2.34 2.38 2daqA13 GLU 72 HG3 0.11 0.03 -0.04 -0.04 2.34 2.41 2daqA13 GLY 73 H 0.02 0.05 0.13 -0.55 8.43 8.08 2daqA13 GLY 73 HA2 -0.03 0.09 0.49 -0.51 4.01 4.04 2daqA13 GLY 73 HA3 -0.00 0.00 0.39 -0.51 4.01 3.89 2daqA13 ASP 74 H -0.14 0.46 0.19 -0.55 8.40 8.36 2daqA13 ASP 74 HA -0.10 -0.06 0.44 -0.75 4.63 4.16 2daqA13 ASP 74 HB2 -0.10 0.09 -0.15 -0.04 2.71 2.50 2daqA13 ASP 74 HB3 -0.18 0.04 -0.22 -0.04 2.70 2.30 2daqA13 LYS 75 H -0.12 0.03 0.11 -0.55 8.42 7.88 2daqA13 LYS 75 HA -0.23 0.04 0.36 -0.75 4.32 3.73 2daqA13 LYS 75 HB2 -0.09 -0.01 0.13 -0.04 1.87 1.87 2daqA13 LYS 75 HB3 -0.10 -0.00 0.02 -0.04 1.79 1.67 2daqA13 LYS 75 HG2 -0.05 -0.04 0.07 -0.04 1.46 1.40 2daqA13 LYS 75 HG3 -0.08 0.03 0.06 -0.04 1.46 1.43 2daqA13 LYS 75 HD2 -0.04 0.00 0.02 -0.04 1.69 1.64 2daqA13 LYS 75 HD3 -0.02 0.00 0.02 -0.04 1.68 1.63 2daqA13 LYS 75 HE2 -0.06 -0.03 0.02 -0.04 2.99 2.88 2daqA13 LYS 75 HE3 -0.04 0.01 0.01 -0.04 2.99 2.94 2daqA13 SER 76 H -0.19 -0.00 0.10 -0.55 8.46 7.82 2daqA13 SER 76 HA -0.05 -0.10 0.38 -0.75 4.49 3.96 2daqA13 SER 76 HB2 -0.12 -0.06 -0.41 -0.04 3.95 3.31 2daqA13 SER 76 HB3 -0.16 0.19 0.06 -0.04 3.93 3.98 2daqA13 PHE 77 H 0.15 -0.09 0.11 -0.55 8.34 7.96 2daqA13 PHE 77 HA -0.02 0.35 0.94 -0.75 4.62 5.13 2daqA13 PHE 77 HB2 -0.00 -0.09 0.11 -0.04 3.15 3.13 2daqA13 PHE 77 HB3 0.01 0.03 -0.03 -0.04 3.06 3.03 2daqA13 PHE 77 HD2 -0.01 -0.04 -0.03 -0.04 7.28 7.16 2daqA13 PHE 77 HE2 -0.01 -0.01 -0.04 -0.04 7.38 7.28 2daqA13 PHE 77 HZ -0.01 -0.01 -0.05 -0.04 7.32 7.21 2daqA13 ALA 78 H 0.16 0.01 0.06 -0.55 8.40 8.08 2daqA13 ALA 78 HA 0.02 0.01 0.33 -0.75 4.34 3.95 2daqA13 ALA 78 HB3 0.17 0.06 -0.01 -0.04 1.41 1.59 2daqA13 GLU 79 H 0.02 0.13 0.09 -0.55 8.60 8.30 2daqA13 GLU 79 HA 0.02 -0.04 0.38 -0.75 4.29 3.90 2daqA13 GLU 79 HB2 0.03 0.01 0.08 -0.04 2.09 2.17 2daqA13 GLU 79 HB3 0.01 0.06 0.03 -0.04 1.99 2.05 2daqA13 GLU 79 HG2 -0.03 -0.01 0.10 -0.04 2.34 2.36 2daqA13 GLU 79 HG3 -0.02 -0.02 0.12 -0.04 2.34 2.38 2daqA13 GLY 80 H 0.04 0.02 0.23 -0.55 8.43 8.18 2daqA13 GLY 80 HA2 0.06 0.13 0.68 -0.51 4.01 4.36 2daqA13 GLY 80 HA3 0.03 -0.02 0.37 -0.51 4.01 3.88 2daqA13 GLN 81 H 0.05 0.24 0.11 -0.55 8.47 8.33 2daqA13 GLN 81 HA 0.02 0.14 0.98 -0.75 4.36 4.75 2daqA13 GLN 81 HB2 0.04 0.01 0.09 -0.04 2.15 2.26 2daqA13 GLN 81 HB3 0.03 -0.01 0.09 -0.04 2.02 2.09 2daqA13 GLN 81 HG2 0.01 -0.00 0.01 -0.04 2.40 2.38 2daqA13 GLN 81 HG3 0.02 0.04 -0.30 -0.04 2.39 2.10 2daqA13 GLN 81 HE21 0.01 -0.00 -0.02 -0.04 6.97 6.92 2daqA13 GLN 81 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.63 2daqA13 THR 82 H 0.02 0.12 -0.02 -0.55 8.28 7.85 2daqA13 THR 82 HA 0.01 0.03 0.29 -0.75 4.39 3.97 2daqA13 THR 82 HB 0.01 0.01 -0.04 -0.04 4.32 4.26 2daqA13 THR 82 HG23 0.02 0.01 -0.29 -0.04 1.22 0.92 2daqA13 SER 83 H 0.01 0.14 0.07 -0.55 8.46 8.14 2daqA13 SER 83 HA 0.01 0.23 0.99 -0.75 4.49 4.98 2daqA13 SER 83 HB2 0.01 -0.00 0.22 -0.04 3.95 4.13 2daqA13 SER 83 HB3 0.00 0.02 0.06 -0.04 3.93 3.98 2daqA13 ILE 84 H 0.03 0.39 -0.01 -0.55 8.25 8.12 2daqA13 ILE 84 HA 0.02 0.09 0.85 -0.75 4.18 4.39 2daqA13 ILE 84 HB 0.03 0.03 0.01 -0.04 1.89 1.92 2daqA13 ILE 84 HG12 0.02 0.05 0.04 -0.04 1.49 1.55 2daqA13 ILE 84 HG13 0.02 -0.13 -0.61 -0.04 1.21 0.44 2daqA13 ILE 84 HG23 0.03 -0.01 -0.01 -0.04 0.93 0.90 2daqA13 ILE 84 HD13 0.02 -0.00 -0.05 -0.04 0.88 0.81 2daqA13 ASN 85 H 0.03 0.11 0.12 -0.55 8.53 8.24 2daqA13 ASN 85 HA 0.04 0.02 0.34 -0.75 4.76 4.41 2daqA13 ASN 85 HB2 0.04 -0.00 0.06 -0.04 2.88 2.94 2daqA13 ASN 85 HB3 0.03 0.02 0.13 -0.04 2.79 2.94 2daqA13 ASN 85 HD21 0.03 0.01 0.08 -0.04 7.03 7.10 2daqA13 ASN 85 HD22 0.03 0.03 0.02 -0.04 7.74 7.77 2daqA13 LYS 86 H 0.06 0.23 0.22 -0.55 8.42 8.38 2daqA13 LYS 86 HA 0.10 0.09 0.46 -0.75 4.32 4.21 2daqA13 LYS 86 HB2 0.09 0.38 -0.35 -0.04 1.87 1.95 2daqA13 LYS 86 HB3 0.15 -0.24 0.00 -0.04 1.79 1.66 2daqA13 LYS 86 HG2 0.16 -0.08 0.09 -0.04 1.46 1.59 2daqA13 LYS 86 HG3 0.13 -0.09 0.22 -0.04 1.46 1.68 2daqA13 LYS 86 HD2 0.07 0.17 0.13 -0.04 1.69 2.02 2daqA13 LYS 86 HD3 0.07 0.04 0.03 -0.04 1.68 1.78 2daqA13 LYS 86 HE2 0.06 -0.01 0.03 -0.04 2.99 3.04 2daqA13 LYS 86 HE3 0.08 -0.05 0.06 -0.04 2.99 3.03 2daqA13 THR 87 H 0.18 0.24 0.17 -0.55 8.28 8.32 2daqA13 THR 87 HA 0.16 0.13 0.50 -0.75 4.39 4.43 2daqA13 THR 87 HB 0.38 -0.00 0.16 -0.04 4.32 4.81 2daqA13 THR 87 HG23 0.36 0.03 -0.13 -0.04 1.22 1.43 2daqA13 PHE 88 H 0.41 0.15 -0.01 -0.55 8.34 8.34 2daqA13 PHE 88 HA -0.71 0.12 0.36 -0.75 4.62 3.64 2daqA13 PHE 88 HB2 0.07 0.04 0.13 -0.04 3.15 3.35 2daqA13 PHE 88 HB3 -0.01 -0.04 0.07 -0.04 3.06 3.03 2daqA13 PHE 88 HD2 -0.61 -0.01 -0.02 -0.04 7.28 6.60 2daqA13 PHE 88 HE2 -0.00 0.20 0.02 -0.04 7.38 7.55 2daqA13 PHE 88 HZ 0.09 0.01 0.01 -0.04 7.32 7.38 2daqA13 LYS 89 H 0.15 0.12 -0.28 -0.55 8.42 7.85 2daqA13 LYS 89 HA -0.11 0.07 0.38 -0.75 4.32 3.91 2daqA13 LYS 89 HB2 0.08 0.01 0.09 -0.04 1.87 2.01 2daqA13 LYS 89 HB3 0.02 0.04 -0.01 -0.04 1.79 1.79 2daqA13 LYS 89 HG2 -0.02 -0.02 0.06 -0.04 1.46 1.44 2daqA13 LYS 89 HG3 0.06 0.03 0.03 -0.04 1.46 1.54 2daqA13 LYS 89 HD2 0.03 0.09 0.00 -0.04 1.69 1.77 2daqA13 LYS 89 HD3 0.01 -0.03 -0.04 -0.04 1.68 1.59 2daqA13 LYS 89 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.89 2daqA13 LYS 89 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 2daqA13 LYS 90 H 0.03 0.34 -0.24 -0.55 8.42 8.00 2daqA13 LYS 90 HA -0.00 0.02 0.49 -0.75 4.32 4.07 2daqA13 LYS 90 HB2 0.06 -0.02 0.17 -0.04 1.87 2.04 2daqA13 LYS 90 HB3 0.09 0.13 0.30 -0.04 1.79 2.27 2daqA13 LYS 90 HG2 0.15 -0.02 -0.02 -0.04 1.46 1.53 2daqA13 LYS 90 HG3 0.08 -0.06 0.13 -0.04 1.46 1.56 2daqA13 LYS 90 HD2 0.07 -0.02 0.04 -0.04 1.69 1.74 2daqA13 LYS 90 HD3 0.08 0.01 0.05 -0.04 1.68 1.78 2daqA13 LYS 90 HE2 0.23 0.07 0.02 -0.04 2.99 3.26 2daqA13 LYS 90 HE3 0.16 -0.04 0.02 -0.04 2.99 3.09 2daqA13 ALA 91 H -0.08 0.63 -0.04 -0.55 8.40 8.36 2daqA13 ALA 91 HA 0.07 -0.15 0.52 -0.75 4.34 4.02 2daqA13 ALA 91 HB3 -0.19 0.01 -0.19 -0.04 1.41 0.99 2daqA13 LEU 92 H -0.40 0.83 0.04 -0.55 8.37 8.30 2daqA13 LEU 92 HA -0.35 0.03 0.40 -0.75 4.35 3.67 2daqA13 LEU 92 HB2 -0.24 0.05 0.18 -0.04 1.64 1.59 2daqA13 LEU 92 HB3 -0.16 0.01 -0.01 -0.04 1.64 1.44 2daqA13 LEU 92 HG -1.15 0.13 -0.01 -0.04 1.64 0.57 2daqA13 LEU 92 HD13 -0.34 -0.05 -0.20 -0.04 0.93 0.29 2daqA13 LEU 92 HD23 -0.26 0.00 -0.01 -0.04 0.89 0.58 2daqA13 GLU 93 H -0.15 0.68 -0.06 -0.55 8.60 8.52 2daqA13 GLU 93 HA -0.11 0.05 0.39 -0.75 4.29 3.87 2daqA13 GLU 93 HB2 -0.07 0.07 0.18 -0.04 2.09 2.23 2daqA13 GLU 93 HB3 -0.07 -0.04 0.03 -0.04 1.99 1.87 2daqA13 GLU 93 HG2 -0.08 -0.05 0.04 -0.04 2.34 2.22 2daqA13 GLU 93 HG3 -0.07 0.21 0.08 -0.04 2.34 2.52 2daqA13 GLU 94 H -0.15 0.55 -0.13 -0.55 8.60 8.33 2daqA13 GLU 94 HA -0.18 -0.01 0.41 -0.75 4.29 3.76 2daqA13 GLU 94 HB2 -0.10 0.09 0.30 -0.04 2.09 2.34 2daqA13 GLU 94 HB3 -0.26 -0.06 0.02 -0.04 1.99 1.65 2daqA13 GLU 94 HG2 -0.04 -0.03 0.08 -0.04 2.34 2.31 2daqA13 GLU 94 HG3 0.08 0.09 0.10 -0.04 2.34 2.57 2daqA13 ALA 95 H -0.62 0.90 -0.05 -0.55 8.40 8.09 2daqA13 ALA 95 HA -1.87 -0.09 0.31 -0.75 4.34 1.93 2daqA13 ALA 95 HB3 -0.49 0.07 0.08 -0.04 1.41 1.03 2daqA13 ALA 96 H -0.33 0.41 -0.54 -0.55 8.40 7.40 2daqA13 ALA 96 HA -0.26 0.03 0.46 -0.75 4.34 3.81 2daqA13 ALA 96 HB3 -0.05 0.04 0.13 -0.04 1.41 1.48 2daqA13 LYS 97 H -0.16 0.68 0.15 -0.55 8.42 8.54 2daqA13 LYS 97 HA -0.04 -0.00 0.35 -0.75 4.32 3.87 2daqA13 LYS 97 HB2 -0.11 0.09 0.19 -0.04 1.87 2.00 2daqA13 LYS 97 HB3 -0.10 -0.04 0.11 -0.04 1.79 1.71 2daqA13 LYS 97 HG2 -0.05 -0.02 -0.02 -0.04 1.46 1.33 2daqA13 LYS 97 HG3 -0.04 -0.01 0.04 -0.04 1.46 1.42 2daqA13 LYS 97 HD2 -0.04 0.02 0.00 -0.04 1.69 1.62 2daqA13 LYS 97 HD3 -0.05 -0.02 -0.02 -0.04 1.68 1.54 2daqA13 LYS 97 HE2 -0.03 0.01 -0.02 -0.04 2.99 2.92 2daqA13 LYS 97 HE3 -0.02 -0.00 -0.01 -0.04 2.99 2.91 2daqA13 ARG 98 H -0.21 0.61 -0.05 -0.55 8.46 8.26 2daqA13 ARG 98 HA -0.05 -0.03 0.33 -0.75 4.34 3.83 2daqA13 ARG 98 HB2 -0.21 0.16 0.08 -0.04 1.90 1.88 2daqA13 ARG 98 HB3 0.03 -0.05 -0.05 -0.04 1.80 1.69 2daqA13 ARG 98 HG2 -0.16 0.06 0.02 -0.04 1.67 1.55 2daqA13 ARG 98 HG3 0.11 -0.04 -0.07 -0.04 1.67 1.63 2daqA13 ARG 98 HD2 0.06 -0.01 -0.02 -0.04 3.22 3.21 2daqA13 ARG 98 HD3 -0.02 -0.01 -0.00 -0.04 3.22 3.15 2daqA13 PHE 99 H -0.05 0.49 -0.15 -0.55 8.34 8.07 2daqA13 PHE 99 HA -0.08 -0.10 0.39 -0.75 4.62 4.07 2daqA13 PHE 99 HB2 -0.37 0.05 0.21 -0.04 3.15 3.00 2daqA13 PHE 99 HB3 -0.17 0.26 0.19 -0.04 3.06 3.30 2daqA13 PHE 99 HD2 -0.02 -0.03 -0.06 -0.04 7.28 7.13 2daqA13 PHE 99 HE2 0.11 0.01 0.00 -0.04 7.38 7.47 2daqA13 PHE 99 HZ 0.10 -0.09 -0.01 -0.04 7.32 7.28 2daqA13 GLN 100 H 0.07 0.61 -0.24 -0.55 8.47 8.36 2daqA13 GLN 100 HA 0.00 0.00 0.51 -0.75 4.36 4.13 2daqA13 GLN 100 HB2 0.01 0.04 0.10 -0.04 2.15 2.26 2daqA13 GLN 100 HB3 0.03 -0.09 0.06 -0.04 2.02 1.99 2daqA13 GLN 100 HG2 0.22 -0.01 -0.02 -0.04 2.40 2.55 2daqA13 GLN 100 HG3 0.05 -0.06 -0.20 -0.04 2.39 2.14 2daqA13 GLN 100 HE21 0.03 -0.01 -0.04 -0.04 6.97 6.91 2daqA13 GLN 100 HE22 0.05 -0.04 -0.03 -0.04 7.69 7.63 2daqA13 GLU 101 H -0.04 0.56 0.03 -0.55 8.60 8.60 2daqA13 GLU 101 HA -0.04 0.05 0.51 -0.75 4.29 4.06 2daqA13 GLU 101 HB2 -0.04 -0.03 0.13 -0.04 2.09 2.11 2daqA13 GLU 101 HB3 -0.04 -0.05 -0.01 -0.04 1.99 1.85 2daqA13 GLU 101 HG2 -0.03 -0.00 -0.12 -0.04 2.34 2.14 2daqA13 GLU 101 HG3 -0.05 -0.06 -0.61 -0.04 2.34 1.59 2daqA13 LEU 102 H -0.07 0.81 0.13 -0.55 8.37 8.69 2daqA13 LEU 102 HA -0.05 -0.05 0.34 -0.75 4.35 3.83 2daqA13 LEU 102 HB2 -0.13 0.07 0.10 -0.04 1.64 1.65 2daqA13 LEU 102 HB3 -0.11 0.06 0.01 -0.04 1.64 1.56 2daqA13 LEU 102 HG -0.03 -0.00 0.03 -0.04 1.64 1.60 2daqA13 LEU 102 HD13 -0.01 -0.04 -0.04 -0.04 0.93 0.81 2daqA13 LEU 102 HD23 0.00 -0.01 -0.25 -0.04 0.89 0.59 2daqA13 LYS 103 H -0.21 0.36 -0.15 -0.55 8.42 7.87 2daqA13 LYS 103 HA -0.11 -0.02 0.33 -0.75 4.32 3.77 2daqA13 LYS 103 HB2 -0.12 -0.05 0.05 -0.04 1.87 1.71 2daqA13 LYS 103 HB3 -0.28 -0.06 0.13 -0.04 1.79 1.54 2daqA13 LYS 103 HG2 -0.17 0.02 0.00 -0.04 1.46 1.27 2daqA13 LYS 103 HG3 -0.09 0.04 -0.05 -0.04 1.46 1.32 2daqA13 LYS 103 HD2 -0.29 -0.10 0.03 -0.04 1.69 1.29 2daqA13 LYS 103 HD3 -0.29 0.11 -0.03 -0.04 1.68 1.43 2daqA13 LYS 103 HE2 0.08 -0.09 -0.02 -0.04 2.99 2.92 2daqA13 LYS 103 HE3 0.00 0.03 0.05 -0.04 2.99 3.03 2daqA13 ALA 104 H -0.07 0.12 -0.71 -0.55 8.40 7.18 2daqA13 ALA 104 HA -0.04 -0.11 0.41 -0.75 4.34 3.85 2daqA13 ALA 104 HB3 -0.03 -0.03 0.21 -0.04 1.41 1.51 2daqA13 SER 105 H -0.04 0.40 -0.01 -0.55 8.46 8.26 2daqA13 SER 105 HA -0.03 -0.14 0.41 -0.75 4.49 3.98 2daqA13 SER 105 HB2 -0.03 0.08 -0.10 -0.04 3.95 3.85 2daqA13 SER 105 HB3 -0.03 0.25 0.12 -0.04 3.93 4.23 2daqA13 GLY 106 H -0.02 -0.02 0.09 -0.55 8.43 7.92 2daqA13 GLY 106 HA2 -0.02 -0.06 0.37 -0.51 4.01 3.79 2daqA13 GLY 106 HA3 -0.02 0.25 0.77 -0.51 4.01 4.50 2daqA13 PRO 107 HA -0.02 0.00 0.56 -0.51 4.44 4.47 2daqA13 PRO 107 HB2 -0.02 0.02 -0.01 -0.04 2.28 2.23 2daqA13 PRO 107 HB3 -0.02 -0.02 0.09 -0.04 2.02 2.04 2daqA13 PRO 107 HG2 -0.01 0.04 0.09 -0.04 2.03 2.10 2daqA13 PRO 107 HG3 -0.02 0.01 0.08 -0.04 2.03 2.06 2daqA13 PRO 107 HD2 -0.01 0.15 0.23 -0.04 3.68 4.00 2daqA13 PRO 107 HD3 -0.02 0.06 0.21 -0.04 3.65 3.86 2daqA13 SER 108 H -0.02 0.01 0.11 -0.55 8.46 8.02 2daqA13 SER 108 HA -0.02 -0.04 0.34 -0.75 4.49 4.01 2daqA13 SER 108 HB2 -0.01 0.21 -0.28 -0.04 3.95 3.83 2daqA13 SER 108 HB3 -0.01 0.03 -0.07 -0.04 3.93 3.84 2daqA13 SER 109 H -0.01 0.08 0.04 -0.55 8.46 8.02 2daqA13 SER 109 HA -0.02 0.20 0.58 -0.75 4.49 4.49 2daqA13 SER 109 HB2 -0.01 -0.03 0.18 -0.04 3.95 4.05 2daqA13 SER 109 HB3 -0.01 0.03 0.03 -0.04 3.93 3.94 2daqA13 GLY 110 H -0.01 0.39 -0.00 -0.55 8.43 8.26 2daqA13 GLY 110 HA2 -0.01 0.03 0.07 -0.51 4.01 3.59 2daqA13 GLY 110 HA3 -0.01 0.09 0.16 -0.51 4.01 3.74