============================================================================= 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. TRP 17 1.040 -4.385 4.357 16.310 -99.200 -91.000 TRP6 17 1.020 -2.743 3.735 17.885 -99.200 -91.000 TRP 25 1.040 -1.989 -4.426 10.036 -99.200 -91.000 TRP6 25 1.020 -4.146 -4.069 9.151 -99.200 -91.000 PHE 29 1.000 0.433 7.895 5.481 -99.200 -91.000 TYR 30 0.840 -5.313 7.245 -1.918 -99.200 -91.000 TRP 33 1.040 -4.945 16.176 -3.211 -99.200 -91.000 TRP6 33 1.020 -2.846 15.922 -2.164 -99.200 -91.000 TRP 44 1.040 -1.930 -0.314 -1.886 -99.200 -91.000 TRP6 44 1.020 0.260 -0.606 -1.061 -99.200 -91.000 PHE 47 1.000 1.397 -5.343 -1.291 -99.200 -91.000 TRP 50 1.040 1.562 -9.787 -4.900 -99.200 -91.000 TRP6 50 1.020 2.799 -8.937 -3.081 -99.200 -91.000 PHE 73 1.000 1.764 6.570 11.072 -99.200 -91.000 TYR 82 0.840 6.244 5.811 6.966 -99.200 -91.000 HIS 83 0.900 7.014 -4.197 6.963 -99.200 -91.000 PHE 89 1.000 4.265 2.266 12.019 -99.200 -91.000 TYR 92 0.840 8.309 -0.092 -0.921 -99.200 -91.000 PHE 101 1.000 4.464 -2.201 -3.564 -99.200 -91.000 PHE 104 1.000 9.105 -3.321 2.164 -99.200 -91.000 TRP 110 1.040 10.710 -6.385 6.375 -99.200 -91.000 TRP6 110 1.020 11.594 -6.715 8.538 -99.200 -91.000 TRP 119 1.040 3.327 4.559 17.681 -99.200 -91.000 TRP6 119 1.020 2.325 5.248 15.659 -99.200 -91.000 PHE 120 1.000 4.679 11.027 23.449 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x5eA18 GLY 1 HA2 -0.06 -0.04 0.22 -0.51 4.01 3.62 1x5eA18 GLY 1 HA3 -0.04 -0.04 0.18 -0.51 4.01 3.60 1x5eA18 SER 2 H -0.06 0.21 0.14 -0.55 8.46 8.21 1x5eA18 SER 2 HA -0.03 0.14 0.78 -0.75 4.49 4.63 1x5eA18 SER 2 HB2 -0.02 0.07 -0.16 -0.04 3.95 3.79 1x5eA18 SER 2 HB3 -0.04 0.02 -0.07 -0.04 3.93 3.80 1x5eA18 SER 3 H -0.02 0.24 0.19 -0.55 8.46 8.31 1x5eA18 SER 3 HA -0.04 0.18 0.64 -0.75 4.49 4.52 1x5eA18 SER 3 HB2 -0.03 -0.03 0.13 -0.04 3.95 3.98 1x5eA18 SER 3 HB3 -0.03 0.08 -0.27 -0.04 3.93 3.67 1x5eA18 GLY 4 H -0.03 0.22 0.17 -0.55 8.43 8.24 1x5eA18 GLY 4 HA2 -0.02 0.05 0.32 -0.51 4.01 3.85 1x5eA18 GLY 4 HA3 -0.02 0.16 0.98 -0.51 4.01 4.63 1x5eA18 SER 5 H -0.02 0.19 0.06 -0.55 8.46 8.15 1x5eA18 SER 5 HA -0.02 0.24 0.83 -0.75 4.49 4.79 1x5eA18 SER 5 HB2 -0.01 0.01 0.17 -0.04 3.95 4.08 1x5eA18 SER 5 HB3 -0.01 0.00 0.01 -0.04 3.93 3.89 1x5eA18 SER 6 H -0.03 0.18 -0.52 -0.55 8.46 7.55 1x5eA18 SER 6 HA -0.02 0.14 0.88 -0.75 4.49 4.74 1x5eA18 SER 6 HB2 -0.03 0.02 -0.15 -0.04 3.95 3.75 1x5eA18 SER 6 HB3 -0.02 0.07 -0.07 -0.04 3.93 3.88 1x5eA18 GLY 7 H -0.02 0.11 0.08 -0.55 8.43 8.05 1x5eA18 GLY 7 HA2 -0.05 -0.02 0.35 -0.51 4.01 3.78 1x5eA18 GLY 7 HA3 -0.03 0.03 0.31 -0.51 4.01 3.81 1x5eA18 ASN 8 H -0.10 0.08 0.16 -0.55 8.53 8.12 1x5eA18 ASN 8 HA -0.13 0.12 0.32 -0.75 4.76 4.32 1x5eA18 ASN 8 HB2 -0.23 -0.09 0.03 -0.04 2.88 2.54 1x5eA18 ASN 8 HB3 -0.27 0.06 0.00 -0.04 2.79 2.55 1x5eA18 ASN 8 HD21 -0.22 0.13 -0.07 -0.04 7.03 6.84 1x5eA18 ASN 8 HD22 -0.13 -0.01 0.02 -0.04 7.74 7.58 1x5eA18 VAL 9 H -0.10 -0.10 -0.40 -0.55 8.24 7.08 1x5eA18 VAL 9 HA -0.11 0.21 0.51 -0.75 4.13 3.98 1x5eA18 VAL 9 HB 0.04 -0.06 -0.07 -0.04 2.12 1.98 1x5eA18 VAL 9 HG13 0.28 -0.00 -0.30 -0.04 0.97 0.91 1x5eA18 VAL 9 HG23 -0.06 -0.02 -0.11 -0.04 0.95 0.71 1x5eA18 ARG 10 H 0.05 0.71 0.57 -0.55 8.46 9.24 1x5eA18 ARG 10 HA 0.06 0.17 0.70 -0.75 4.34 4.52 1x5eA18 ARG 10 HB2 0.27 0.04 0.06 -0.04 1.90 2.23 1x5eA18 ARG 10 HB3 0.27 -0.08 -0.07 -0.04 1.80 1.87 1x5eA18 ARG 10 HG2 0.01 0.14 -0.09 -0.04 1.67 1.69 1x5eA18 ARG 10 HG3 0.09 0.00 -0.02 -0.04 1.67 1.70 1x5eA18 ARG 10 HD2 0.12 0.05 -0.05 -0.04 3.22 3.30 1x5eA18 ARG 10 HD3 0.19 -0.09 -0.04 -0.04 3.22 3.24 1x5eA18 VAL 11 H 0.07 0.21 0.10 -0.55 8.24 8.07 1x5eA18 VAL 11 HA 0.05 0.25 0.99 -0.75 4.13 4.67 1x5eA18 VAL 11 HB 0.03 -0.02 0.20 -0.04 2.12 2.29 1x5eA18 VAL 11 HG13 0.01 0.01 -0.09 -0.04 0.97 0.86 1x5eA18 VAL 11 HG23 0.04 0.02 -0.07 -0.04 0.95 0.90 1x5eA18 ILE 12 H 0.02 0.22 0.07 -0.55 8.25 8.02 1x5eA18 ILE 12 HA -0.02 0.04 0.47 -0.75 4.18 3.92 1x5eA18 ILE 12 HB -0.05 -0.02 -0.05 -0.04 1.89 1.72 1x5eA18 ILE 12 HG12 0.09 -0.04 -0.14 -0.04 1.49 1.35 1x5eA18 ILE 12 HG13 -0.01 0.07 -0.17 -0.04 1.21 1.05 1x5eA18 ILE 12 HG23 0.00 -0.02 -0.17 -0.04 0.93 0.71 1x5eA18 ILE 12 HD13 -0.29 0.01 -0.24 -0.04 0.88 0.32 1x5eA18 THR 13 H 0.02 0.02 0.21 -0.55 8.28 7.99 1x5eA18 THR 13 HA 0.03 0.29 0.89 -0.75 4.39 4.86 1x5eA18 THR 13 HB 0.05 -0.07 0.22 -0.04 4.32 4.48 1x5eA18 THR 13 HG23 0.02 0.07 -0.16 -0.04 1.22 1.11 1x5eA18 ASP 14 H 0.08 0.25 0.16 -0.55 8.40 8.34 1x5eA18 ASP 14 HA 0.14 0.12 0.41 -0.75 4.63 4.54 1x5eA18 ASP 14 HB2 0.05 -0.02 0.16 -0.04 2.71 2.86 1x5eA18 ASP 14 HB3 0.08 0.07 0.03 -0.04 2.70 2.84 1x5eA18 GLU 15 H 0.18 -0.21 -0.73 -0.55 8.60 7.29 1x5eA18 GLU 15 HA 0.41 0.30 0.91 -0.75 4.29 5.16 1x5eA18 GLU 15 HB2 0.07 -0.07 0.03 -0.04 2.09 2.07 1x5eA18 GLU 15 HB3 0.03 0.08 -0.04 -0.04 1.99 2.02 1x5eA18 GLU 15 HG2 0.13 -0.07 -0.31 -0.04 2.34 2.04 1x5eA18 GLU 15 HG3 0.07 0.03 -0.05 -0.04 2.34 2.35 1x5eA18 ASN 16 H 0.07 -0.12 0.02 -0.55 8.53 7.95 1x5eA18 ASN 16 HA -0.17 0.15 0.38 -0.75 4.76 4.37 1x5eA18 ASN 16 HB2 -0.03 -0.01 0.21 -0.04 2.88 3.02 1x5eA18 ASN 16 HB3 -0.07 -0.07 0.08 -0.04 2.79 2.69 1x5eA18 ASN 16 HD21 -0.01 0.02 0.05 -0.04 7.03 7.05 1x5eA18 ASN 16 HD22 -0.00 0.07 -0.03 -0.04 7.74 7.74 1x5eA18 TRP 17 H 0.29 0.20 -0.47 -0.55 7.97 7.44 1x5eA18 TRP 17 HA -0.04 0.02 0.21 -0.75 4.62 4.06 1x5eA18 TRP 17 HB2 0.35 0.06 -0.10 -0.04 3.23 3.49 1x5eA18 TRP 17 HB3 0.16 0.04 -0.04 -0.04 3.23 3.34 1x5eA18 TRP 17 HD1 0.05 -0.18 -0.92 -0.04 7.22 6.13 1x5eA18 TRP 17 HE1 0.03 0.03 0.06 -0.04 10.20 10.28 1x5eA18 TRP 17 HE3 0.53 -0.00 -0.34 -0.04 7.59 7.74 1x5eA18 TRP 17 HZ2 0.04 -0.00 -0.07 -0.04 7.44 7.36 1x5eA18 TRP 17 HZ3 0.58 0.05 -0.09 -0.04 7.13 7.63 1x5eA18 TRP 17 HH2 0.14 0.07 -0.06 -0.04 7.19 7.30 1x5eA18 ARG 18 H -1.95 0.24 -0.40 -0.55 8.46 5.79 1x5eA18 ARG 18 HA -1.27 0.04 0.28 -0.75 4.34 2.63 1x5eA18 ARG 18 HB2 -0.77 0.04 0.07 -0.04 1.90 1.20 1x5eA18 ARG 18 HB3 -0.60 0.02 -0.06 -0.04 1.80 1.12 1x5eA18 ARG 18 HG2 -1.68 0.01 0.01 -0.04 1.67 -0.03 1x5eA18 ARG 18 HG3 -1.90 0.02 0.03 -0.04 1.67 -0.21 1x5eA18 ARG 18 HD2 -0.36 -0.00 -0.00 -0.04 3.22 2.82 1x5eA18 ARG 18 HD3 -0.33 0.00 -0.02 -0.04 3.22 2.83 1x5eA18 GLU 19 H -0.48 0.23 -0.20 -0.55 8.60 7.61 1x5eA18 GLU 19 HA -0.27 -0.02 0.32 -0.75 4.29 3.56 1x5eA18 GLU 19 HB2 -0.68 0.14 0.08 -0.04 2.09 1.58 1x5eA18 GLU 19 HB3 -0.57 0.03 -0.05 -0.04 1.99 1.36 1x5eA18 GLU 19 HG2 -0.24 -0.07 0.06 -0.04 2.34 2.06 1x5eA18 GLU 19 HG3 -0.19 -0.07 0.03 -0.04 2.34 2.08 1x5eA18 LEU 20 H -0.59 0.40 -0.36 -0.55 8.37 7.27 1x5eA18 LEU 20 HA -1.18 0.02 0.25 -0.75 4.35 2.69 1x5eA18 LEU 20 HB2 -0.01 0.05 0.01 -0.04 1.64 1.64 1x5eA18 LEU 20 HB3 -0.10 -0.06 -0.04 -0.04 1.64 1.40 1x5eA18 LEU 20 HG -0.37 0.06 0.02 -0.04 1.64 1.31 1x5eA18 LEU 20 HD13 0.23 -0.05 -0.08 -0.04 0.93 0.99 1x5eA18 LEU 20 HD23 -0.41 -0.03 -0.15 -0.04 0.89 0.27 1x5eA18 LEU 21 H -0.22 0.47 -0.18 -0.55 8.37 7.90 1x5eA18 LEU 21 HA -0.22 -0.07 0.31 -0.75 4.35 3.62 1x5eA18 LEU 21 HB2 -0.13 0.05 0.02 -0.04 1.64 1.54 1x5eA18 LEU 21 HB3 -0.07 -0.08 0.01 -0.04 1.64 1.47 1x5eA18 LEU 21 HG -0.01 0.06 0.06 -0.04 1.64 1.71 1x5eA18 LEU 21 HD13 -0.05 -0.05 -0.01 -0.04 0.93 0.79 1x5eA18 LEU 21 HD23 0.05 -0.02 -0.03 -0.04 0.89 0.85 1x5eA18 GLU 22 H -0.14 0.41 -0.47 -0.55 8.60 7.86 1x5eA18 GLU 22 HA -0.02 0.00 0.85 -0.75 4.29 4.37 1x5eA18 GLU 22 HB2 0.03 -0.07 0.00 -0.04 2.09 2.01 1x5eA18 GLU 22 HB3 -0.03 -0.08 -0.01 -0.04 1.99 1.83 1x5eA18 GLU 22 HG2 -0.10 -0.01 0.12 -0.04 2.34 2.30 1x5eA18 GLU 22 HG3 0.12 0.13 0.11 -0.04 2.34 2.66 1x5eA18 GLY 23 H 0.02 0.01 0.17 -0.55 8.43 8.09 1x5eA18 GLY 23 HA2 0.01 -0.04 0.40 -0.51 4.01 3.88 1x5eA18 GLY 23 HA3 0.08 0.07 0.39 -0.51 4.01 4.04 1x5eA18 ASP 24 H -0.06 0.06 0.22 -0.55 8.40 8.07 1x5eA18 ASP 24 HA -0.08 0.42 0.86 -0.75 4.63 5.08 1x5eA18 ASP 24 HB2 -0.07 -0.03 0.24 -0.04 2.71 2.82 1x5eA18 ASP 24 HB3 0.02 -0.01 0.08 -0.04 2.70 2.75 1x5eA18 TRP 25 H 0.06 0.50 0.32 -0.55 7.97 8.30 1x5eA18 TRP 25 HA 0.02 0.12 0.76 -0.75 4.62 4.77 1x5eA18 TRP 25 HB2 -0.06 0.09 0.06 -0.04 3.23 3.28 1x5eA18 TRP 25 HB3 0.03 -0.15 -0.13 -0.04 3.23 2.95 1x5eA18 TRP 25 HD1 -0.10 0.32 -0.58 -0.04 7.22 6.82 1x5eA18 TRP 25 HE1 -0.06 0.11 -0.11 -0.04 10.20 10.10 1x5eA18 TRP 25 HE3 0.02 -0.07 -0.25 -0.04 7.59 7.24 1x5eA18 TRP 25 HZ2 -0.04 0.00 -0.10 -0.04 7.44 7.26 1x5eA18 TRP 25 HZ3 -0.01 -0.10 -0.19 -0.04 7.13 6.79 1x5eA18 TRP 25 HH2 -0.03 -0.03 -0.09 -0.04 7.19 7.00 1x5eA18 MET 26 H 0.18 0.73 0.24 -0.55 8.47 9.07 1x5eA18 MET 26 HA 0.47 0.22 0.99 -0.75 4.52 5.44 1x5eA18 MET 26 HB2 0.26 0.10 0.23 -0.04 2.15 2.70 1x5eA18 MET 26 HB3 0.72 -0.06 0.00 -0.04 2.03 2.66 1x5eA18 MET 26 HG2 0.44 0.02 -0.16 -0.04 2.63 2.89 1x5eA18 MET 26 HG3 0.58 -0.04 -0.12 -0.04 2.56 2.94 1x5eA18 MET 26 HE3 0.51 -0.03 -0.14 -0.04 2.10 2.40 1x5eA18 ILE 27 H 0.40 0.67 0.36 -0.55 8.25 9.14 1x5eA18 ILE 27 HA 0.21 0.20 0.85 -0.75 4.18 4.67 1x5eA18 ILE 27 HB 0.20 0.02 0.05 -0.04 1.89 2.12 1x5eA18 ILE 27 HG12 0.14 -0.07 -0.24 -0.04 1.49 1.29 1x5eA18 ILE 27 HG13 0.31 0.03 -0.38 -0.04 1.21 1.12 1x5eA18 ILE 27 HG23 -0.30 -0.05 -0.14 -0.04 0.93 0.40 1x5eA18 ILE 27 HD13 0.16 0.01 -0.12 -0.04 0.88 0.89 1x5eA18 GLU 28 H -0.21 0.15 0.11 -0.55 8.60 8.11 1x5eA18 GLU 28 HA -0.09 0.26 0.97 -0.75 4.29 4.68 1x5eA18 GLU 28 HB2 -0.66 -0.02 -0.07 -0.04 2.09 1.30 1x5eA18 GLU 28 HB3 -1.39 0.06 -0.18 -0.04 1.99 0.43 1x5eA18 GLU 28 HG2 -3.29 0.04 -0.01 -0.04 2.34 -0.96 1x5eA18 GLU 28 HG3 -0.82 0.01 0.30 -0.04 2.34 1.78 1x5eA18 PHE 29 H 0.36 0.83 0.32 -0.55 8.34 9.29 1x5eA18 PHE 29 HA -0.15 0.02 0.65 -0.75 4.62 4.38 1x5eA18 PHE 29 HB2 -0.01 0.11 0.27 -0.04 3.15 3.47 1x5eA18 PHE 29 HB3 -0.07 -0.05 0.02 -0.04 3.06 2.93 1x5eA18 PHE 29 HD2 -0.02 0.05 -0.02 -0.04 7.28 7.25 1x5eA18 PHE 29 HE2 -0.21 -0.02 -0.31 -0.04 7.38 6.80 1x5eA18 PHE 29 HZ -0.75 0.05 -0.10 -0.04 7.32 6.48 1x5eA18 TYR 30 H -0.31 0.44 0.46 -0.55 8.29 8.32 1x5eA18 TYR 30 HA -0.16 0.14 0.95 -0.75 4.56 4.73 1x5eA18 TYR 30 HB2 -0.20 -0.09 0.11 -0.04 3.06 2.84 1x5eA18 TYR 30 HB3 -0.24 0.10 -0.08 -0.04 2.98 2.72 1x5eA18 TYR 30 HD2 -0.26 0.03 -0.14 -0.04 7.15 6.73 1x5eA18 TYR 30 HE2 -0.14 -0.01 -0.17 -0.04 6.85 6.48 1x5eA18 ALA 31 H -0.11 0.21 0.20 -0.55 8.40 8.15 1x5eA18 ALA 31 HA -0.76 0.18 0.82 -0.75 4.34 3.83 1x5eA18 ALA 31 HB3 -2.15 -0.01 -0.01 -0.04 1.41 -0.80 1x5eA18 PRO 32 HA -0.08 0.13 0.41 -0.51 4.44 4.39 1x5eA18 PRO 32 HB2 0.03 0.09 0.09 -0.04 2.28 2.46 1x5eA18 PRO 32 HB3 0.01 0.04 0.11 -0.04 2.02 2.14 1x5eA18 PRO 32 HG2 0.02 0.08 -0.02 -0.04 2.03 2.07 1x5eA18 PRO 32 HG3 0.00 0.05 0.05 -0.04 2.03 2.09 1x5eA18 PRO 32 HD2 -0.90 0.09 0.21 -0.04 3.68 3.05 1x5eA18 PRO 32 HD3 -0.29 0.12 0.15 -0.04 3.65 3.59 1x5eA18 TRP 33 H -1.05 -0.15 -0.80 -0.55 7.97 5.42 1x5eA18 TRP 33 HA 0.03 0.27 0.85 -0.75 4.62 5.01 1x5eA18 TRP 33 HB2 0.02 0.03 -0.01 -0.04 3.23 3.23 1x5eA18 TRP 33 HB3 0.02 0.07 -0.02 -0.04 3.23 3.25 1x5eA18 TRP 33 HD1 0.02 0.06 -0.14 -0.04 7.22 7.12 1x5eA18 TRP 33 HE1 -0.00 0.01 -0.05 -0.04 10.20 10.12 1x5eA18 TRP 33 HE3 0.02 0.06 -0.34 -0.04 7.59 7.29 1x5eA18 TRP 33 HZ2 -0.01 0.01 -0.12 -0.04 7.44 7.28 1x5eA18 TRP 33 HZ3 0.02 0.03 -0.10 -0.04 7.13 7.04 1x5eA18 TRP 33 HH2 0.01 0.03 -0.11 -0.04 7.19 7.07 1x5eA18 CYS 34 H -0.32 0.07 -0.10 -0.55 8.50 7.61 1x5eA18 CYS 34 HA 0.22 0.22 0.62 -0.75 4.58 4.88 1x5eA18 CYS 34 HB2 -0.24 -0.01 0.23 -0.04 2.97 2.90 1x5eA18 CYS 34 HB3 -0.01 -0.18 -0.01 -0.04 2.97 2.73 1x5eA18 PRO 35 HA 0.04 0.15 0.43 -0.51 4.44 4.55 1x5eA18 PRO 35 HB2 0.04 0.06 0.01 -0.04 2.28 2.36 1x5eA18 PRO 35 HB3 0.06 0.09 0.12 -0.04 2.02 2.24 1x5eA18 PRO 35 HG2 0.06 -0.07 0.20 -0.04 2.03 2.17 1x5eA18 PRO 35 HG3 0.07 0.12 0.13 -0.04 2.03 2.31 1x5eA18 PRO 35 HD2 0.11 0.08 0.27 -0.04 3.68 4.11 1x5eA18 PRO 35 HD3 0.13 0.30 0.28 -0.04 3.65 4.32 1x5eA18 ALA 36 H 0.04 0.21 0.06 -0.55 8.40 8.16 1x5eA18 ALA 36 HA 0.02 0.12 0.40 -0.75 4.34 4.13 1x5eA18 ALA 36 HB3 0.03 0.05 0.11 -0.04 1.41 1.55 1x5eA18 CYS 37 H -0.00 0.05 -0.47 -0.55 8.50 7.53 1x5eA18 CYS 37 HA -0.03 0.06 0.42 -0.75 4.58 4.27 1x5eA18 CYS 37 HB2 -0.04 -0.10 0.17 -0.04 2.97 2.96 1x5eA18 CYS 37 HB3 -0.07 0.20 0.15 -0.04 2.97 3.21 1x5eA18 GLN 38 H -0.03 0.43 -0.10 -0.55 8.47 8.22 1x5eA18 GLN 38 HA -0.05 -0.02 0.32 -0.75 4.36 3.85 1x5eA18 GLN 38 HB2 0.00 0.13 0.03 -0.04 2.15 2.26 1x5eA18 GLN 38 HB3 -0.01 -0.03 0.10 -0.04 2.02 2.04 1x5eA18 GLN 38 HG2 -0.02 -0.08 0.07 -0.04 2.40 2.33 1x5eA18 GLN 38 HG3 0.01 0.19 0.19 -0.04 2.39 2.73 1x5eA18 GLN 38 HE21 0.03 0.03 -0.18 -0.04 6.97 6.81 1x5eA18 GLN 38 HE22 0.04 -0.02 -0.05 -0.04 7.69 7.62 1x5eA18 ASN 39 H -0.00 0.17 -1.11 -0.55 8.53 7.04 1x5eA18 ASN 39 HA 0.02 0.08 0.69 -0.75 4.76 4.80 1x5eA18 ASN 39 HB2 0.02 -0.04 0.05 -0.04 2.88 2.88 1x5eA18 ASN 39 HB3 0.02 0.26 0.17 -0.04 2.79 3.20 1x5eA18 ASN 39 HD21 0.03 0.02 0.01 -0.04 7.03 7.05 1x5eA18 ASN 39 HD22 0.03 -0.04 -0.01 -0.04 7.74 7.69 1x5eA18 LEU 40 H -0.00 0.41 0.25 -0.55 8.37 8.48 1x5eA18 LEU 40 HA 0.10 0.07 0.60 -0.75 4.35 4.36 1x5eA18 LEU 40 HB2 0.03 0.06 0.11 -0.04 1.64 1.79 1x5eA18 LEU 40 HB3 -0.04 -0.03 0.16 -0.04 1.64 1.69 1x5eA18 LEU 40 HG 0.04 -0.08 -0.15 -0.04 1.64 1.40 1x5eA18 LEU 40 HD13 0.26 -0.01 0.00 -0.04 0.93 1.14 1x5eA18 LEU 40 HD23 -0.16 -0.01 -0.10 -0.04 0.89 0.58 1x5eA18 GLN 41 H -0.06 0.71 -0.05 -0.55 8.47 8.53 1x5eA18 GLN 41 HA -0.14 -0.05 0.27 -0.75 4.36 3.69 1x5eA18 GLN 41 HB2 -0.07 0.21 0.00 -0.04 2.15 2.25 1x5eA18 GLN 41 HB3 -0.09 -0.02 -0.08 -0.04 2.02 1.79 1x5eA18 GLN 41 HG2 -0.21 -0.02 -0.19 -0.04 2.40 1.93 1x5eA18 GLN 41 HG3 -0.18 0.01 -0.05 -0.04 2.39 2.13 1x5eA18 GLN 41 HE21 -0.55 -0.02 -0.05 -0.04 6.97 6.31 1x5eA18 GLN 41 HE22 -0.26 0.03 -0.05 -0.04 7.69 7.37 1x5eA18 PRO 42 HA 0.02 0.03 0.45 -0.51 4.44 4.43 1x5eA18 PRO 42 HB2 0.04 -0.00 -0.02 -0.04 2.28 2.26 1x5eA18 PRO 42 HB3 0.02 0.01 0.08 -0.04 2.02 2.09 1x5eA18 PRO 42 HG2 0.05 0.17 0.12 -0.04 2.03 2.33 1x5eA18 PRO 42 HG3 0.02 0.06 0.09 -0.04 2.03 2.16 1x5eA18 PRO 42 HD2 0.01 0.00 -0.99 -0.04 3.68 2.67 1x5eA18 PRO 42 HD3 -0.01 0.17 -0.01 -0.04 3.65 3.76 1x5eA18 GLU 43 H 0.11 0.37 -0.07 -0.55 8.60 8.45 1x5eA18 GLU 43 HA 0.17 -0.08 0.40 -0.75 4.29 4.03 1x5eA18 GLU 43 HB2 0.20 0.09 0.30 -0.04 2.09 2.64 1x5eA18 GLU 43 HB3 0.38 0.01 0.04 -0.04 1.99 2.37 1x5eA18 GLU 43 HG2 0.12 0.03 0.15 -0.04 2.34 2.60 1x5eA18 GLU 43 HG3 0.13 0.14 0.13 -0.04 2.34 2.70 1x5eA18 TRP 44 H 0.29 0.78 -0.36 -0.55 7.97 8.14 1x5eA18 TRP 44 HA -0.09 0.00 0.36 -0.75 4.62 4.14 1x5eA18 TRP 44 HB2 -0.06 0.06 -0.02 -0.04 3.23 3.17 1x5eA18 TRP 44 HB3 -0.12 0.07 0.06 -0.04 3.23 3.20 1x5eA18 TRP 44 HD1 -0.14 -0.02 -0.13 -0.04 7.22 6.88 1x5eA18 TRP 44 HE1 -0.11 0.17 -0.11 -0.04 10.20 10.10 1x5eA18 TRP 44 HE3 -0.20 -0.01 -0.13 -0.04 7.59 7.21 1x5eA18 TRP 44 HZ2 0.02 0.29 -0.10 -0.04 7.44 7.61 1x5eA18 TRP 44 HZ3 -0.62 -0.04 -0.14 -0.04 7.13 6.29 1x5eA18 TRP 44 HH2 0.12 0.00 -0.23 -0.04 7.19 7.04 1x5eA18 GLU 45 H 0.10 0.42 -0.03 -0.55 8.60 8.55 1x5eA18 GLU 45 HA -0.20 -0.03 0.34 -0.75 4.29 3.64 1x5eA18 GLU 45 HB2 -0.01 0.17 0.22 -0.04 2.09 2.43 1x5eA18 GLU 45 HB3 -0.07 -0.02 -0.01 -0.04 1.99 1.85 1x5eA18 GLU 45 HG2 -0.06 -0.08 0.06 -0.04 2.34 2.22 1x5eA18 GLU 45 HG3 0.00 0.14 0.11 -0.04 2.34 2.55 1x5eA18 SER 46 H -0.01 0.51 -0.22 -0.55 8.46 8.19 1x5eA18 SER 46 HA -0.03 0.01 0.36 -0.75 4.49 4.07 1x5eA18 SER 46 HB2 0.13 -0.06 0.07 -0.04 3.95 4.05 1x5eA18 SER 46 HB3 0.07 0.03 0.09 -0.04 3.93 4.08 1x5eA18 PHE 47 H -0.15 0.41 -0.39 -0.55 8.34 7.66 1x5eA18 PHE 47 HA -0.83 0.00 0.49 -0.75 4.62 3.54 1x5eA18 PHE 47 HB2 -0.53 -0.07 0.06 -0.04 3.15 2.57 1x5eA18 PHE 47 HB3 -1.04 0.23 0.26 -0.04 3.06 2.47 1x5eA18 PHE 47 HD2 -3.13 -0.04 -0.06 -0.04 7.28 4.01 1x5eA18 PHE 47 HE2 -0.87 0.01 -0.13 -0.04 7.38 6.35 1x5eA18 PHE 47 HZ -0.24 0.07 -0.19 -0.04 7.32 6.92 1x5eA18 ALA 48 H -1.15 0.60 0.07 -0.55 8.40 7.37 1x5eA18 ALA 48 HA -1.47 -0.02 0.31 -0.75 4.34 2.40 1x5eA18 ALA 48 HB3 -0.72 0.03 -0.04 -0.04 1.41 0.64 1x5eA18 GLU 49 H -0.55 0.34 -0.78 -0.55 8.60 7.07 1x5eA18 GLU 49 HA -0.22 -0.02 0.35 -0.75 4.29 3.64 1x5eA18 GLU 49 HB2 -0.15 0.28 0.19 -0.04 2.09 2.37 1x5eA18 GLU 49 HB3 -0.04 -0.06 0.03 -0.04 1.99 1.88 1x5eA18 GLU 49 HG2 -0.13 -0.08 0.02 -0.04 2.34 2.11 1x5eA18 GLU 49 HG3 -0.16 0.22 0.07 -0.04 2.34 2.42 1x5eA18 TRP 50 H -0.63 0.35 0.04 -0.55 7.97 7.18 1x5eA18 TRP 50 HA -0.04 0.11 0.67 -0.75 4.62 4.61 1x5eA18 TRP 50 HB2 0.02 -0.03 0.06 -0.04 3.23 3.25 1x5eA18 TRP 50 HB3 0.01 -0.02 0.08 -0.04 3.23 3.26 1x5eA18 TRP 50 HD1 0.04 -0.03 0.09 -0.04 7.22 7.28 1x5eA18 TRP 50 HE1 0.12 -0.11 -0.05 -0.04 10.20 10.12 1x5eA18 TRP 50 HE3 0.11 -0.03 -0.59 -0.04 7.59 7.05 1x5eA18 TRP 50 HZ2 0.02 0.05 0.06 -0.04 7.44 7.52 1x5eA18 TRP 50 HZ3 0.22 0.05 -0.12 -0.04 7.13 7.24 1x5eA18 TRP 50 HH2 -0.38 -0.05 -0.38 -0.04 7.19 6.34 1x5eA18 GLY 51 H -1.04 0.57 -0.18 -0.55 8.43 7.24 1x5eA18 GLY 51 HA2 0.01 -0.02 0.24 -0.51 4.01 3.72 1x5eA18 GLY 51 HA3 -0.81 0.03 0.23 -0.51 4.01 2.95 1x5eA18 GLU 52 H -0.33 0.30 -0.03 -0.55 8.60 8.00 1x5eA18 GLU 52 HA -0.16 0.04 0.34 -0.75 4.29 3.76 1x5eA18 GLU 52 HB2 -0.14 -0.03 0.09 -0.04 2.09 1.97 1x5eA18 GLU 52 HB3 -0.22 0.01 0.16 -0.04 1.99 1.90 1x5eA18 GLU 52 HG2 -0.17 0.16 0.03 -0.04 2.34 2.32 1x5eA18 GLU 52 HG3 -0.08 0.00 -0.20 -0.04 2.34 2.02 1x5eA18 ASP 53 H 0.01 0.19 -0.86 -0.55 8.40 7.20 1x5eA18 ASP 53 HA 0.02 -0.00 0.50 -0.75 4.63 4.39 1x5eA18 ASP 53 HB2 0.10 -0.03 0.21 -0.04 2.71 2.94 1x5eA18 ASP 53 HB3 0.19 0.04 0.13 -0.04 2.70 3.02 1x5eA18 LEU 54 H 0.21 0.68 0.03 -0.55 8.37 8.75 1x5eA18 LEU 54 HA 0.09 0.07 0.61 -0.75 4.35 4.37 1x5eA18 LEU 54 HB2 0.34 0.06 0.04 -0.04 1.64 2.04 1x5eA18 LEU 54 HB3 0.15 -0.05 0.12 -0.04 1.64 1.82 1x5eA18 LEU 54 HG 0.40 0.11 -0.04 -0.04 1.64 2.07 1x5eA18 LEU 54 HD13 -0.08 -0.04 -0.01 -0.04 0.93 0.76 1x5eA18 LEU 54 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.80 1x5eA18 GLU 55 H 0.03 0.29 -0.94 -0.55 8.60 7.44 1x5eA18 GLU 55 HA -0.03 0.05 0.28 -0.75 4.29 3.84 1x5eA18 GLU 55 HB2 0.03 0.16 -0.21 -0.04 2.09 2.02 1x5eA18 GLU 55 HB3 -0.00 -0.08 0.24 -0.04 1.99 2.11 1x5eA18 GLU 55 HG2 -0.01 -0.03 0.05 -0.04 2.34 2.31 1x5eA18 GLU 55 HG3 0.01 0.08 -0.05 -0.04 2.34 2.33 1x5eA18 VAL 56 H -0.05 0.23 -0.19 -0.55 8.24 7.68 1x5eA18 VAL 56 HA -0.10 0.08 0.64 -0.75 4.13 3.99 1x5eA18 VAL 56 HB 0.12 0.15 -0.44 -0.04 2.12 1.91 1x5eA18 VAL 56 HG13 0.14 0.01 -0.31 -0.04 0.97 0.77 1x5eA18 VAL 56 HG23 0.12 -0.01 -0.11 -0.04 0.95 0.91 1x5eA18 ASN 57 H -0.39 0.35 0.06 -0.55 8.53 8.00 1x5eA18 ASN 57 HA -0.47 0.10 0.64 -0.75 4.76 4.27 1x5eA18 ASN 57 HB2 -1.74 0.06 0.16 -0.04 2.88 1.32 1x5eA18 ASN 57 HB3 -1.31 -0.04 0.06 -0.04 2.79 1.46 1x5eA18 ASN 57 HD21 -1.93 0.30 0.09 -0.04 7.03 5.45 1x5eA18 ASN 57 HD22 -0.52 -0.10 0.02 -0.04 7.74 7.09 1x5eA18 ILE 58 H -0.39 0.27 0.22 -0.55 8.25 7.80 1x5eA18 ILE 58 HA -0.04 0.18 1.08 -0.75 4.18 4.64 1x5eA18 ILE 58 HB -0.64 0.01 0.11 -0.04 1.89 1.33 1x5eA18 ILE 58 HG12 -2.52 -0.08 -0.14 -0.04 1.49 -1.28 1x5eA18 ILE 58 HG13 -0.64 0.11 -0.32 -0.04 1.21 0.33 1x5eA18 ILE 58 HG23 -0.82 0.01 -0.03 -0.04 0.93 0.05 1x5eA18 ILE 58 HD13 -0.69 0.00 -0.12 -0.04 0.88 0.03 1x5eA18 ALA 59 H 0.34 0.86 0.35 -0.55 8.40 9.41 1x5eA18 ALA 59 HA 0.19 0.07 1.08 -0.75 4.34 4.92 1x5eA18 ALA 59 HB3 0.32 -0.05 -0.09 -0.04 1.41 1.55 1x5eA18 LYS 60 H 0.10 0.57 0.40 -0.55 8.42 8.94 1x5eA18 LYS 60 HA -0.07 0.03 0.83 -0.75 4.32 4.35 1x5eA18 LYS 60 HB2 0.11 0.02 0.06 -0.04 1.87 2.03 1x5eA18 LYS 60 HB3 0.15 0.04 -0.23 -0.04 1.79 1.71 1x5eA18 LYS 60 HG2 0.09 0.09 -0.01 -0.04 1.46 1.60 1x5eA18 LYS 60 HG3 0.16 -0.07 -0.24 -0.04 1.46 1.26 1x5eA18 LYS 60 HD2 0.10 -0.03 -0.11 -0.04 1.69 1.61 1x5eA18 LYS 60 HD3 0.11 0.00 -0.16 -0.04 1.68 1.59 1x5eA18 LYS 60 HE2 0.07 -0.05 -0.13 -0.04 2.99 2.84 1x5eA18 LYS 60 HE3 0.05 -0.02 -0.10 -0.04 2.99 2.88 1x5eA18 VAL 61 H -0.28 0.33 0.17 -0.55 8.24 7.91 1x5eA18 VAL 61 HA -0.22 0.23 0.99 -0.75 4.13 4.38 1x5eA18 VAL 61 HB -1.04 -0.01 -0.01 -0.04 2.12 1.02 1x5eA18 VAL 61 HG13 -0.32 -0.02 -0.26 -0.04 0.97 0.33 1x5eA18 VAL 61 HG23 -0.45 0.03 -0.20 -0.04 0.95 0.29 1x5eA18 ASP 62 H -0.21 0.23 0.11 -0.55 8.40 7.98 1x5eA18 ASP 62 HA -0.72 0.31 1.00 -0.75 4.63 4.47 1x5eA18 ASP 62 HB2 -0.18 0.12 0.06 -0.04 2.71 2.67 1x5eA18 ASP 62 HB3 -0.13 -0.19 0.30 -0.04 2.70 2.64 1x5eA18 VAL 63 H -0.27 0.47 0.11 -0.55 8.24 8.01 1x5eA18 VAL 63 HA 0.06 0.13 0.21 -0.75 4.13 3.78 1x5eA18 VAL 63 HB 0.21 0.04 -0.01 -0.04 2.12 2.31 1x5eA18 VAL 63 HG13 0.14 0.03 -0.05 -0.04 0.97 1.05 1x5eA18 VAL 63 HG23 0.09 0.08 -0.03 -0.04 0.95 1.05 1x5eA18 THR 64 H -0.05 -0.10 -0.88 -0.55 8.28 6.70 1x5eA18 THR 64 HA 0.15 0.13 0.47 -0.75 4.39 4.38 1x5eA18 THR 64 HB 0.13 0.06 -0.01 -0.04 4.32 4.46 1x5eA18 THR 64 HG23 0.32 -0.01 -0.01 -0.04 1.22 1.48 1x5eA18 GLU 65 H -0.03 0.09 0.07 -0.55 8.60 8.18 1x5eA18 GLU 65 HA 0.01 0.11 0.56 -0.75 4.29 4.22 1x5eA18 GLU 65 HB2 -0.04 -0.06 0.20 -0.04 2.09 2.15 1x5eA18 GLU 65 HB3 -0.00 0.00 0.06 -0.04 1.99 2.00 1x5eA18 GLU 65 HG2 0.01 0.05 0.04 -0.04 2.34 2.40 1x5eA18 GLU 65 HG3 -0.01 -0.08 0.06 -0.04 2.34 2.27 1x5eA18 GLN 66 H -0.02 0.62 -0.11 -0.55 8.47 8.41 1x5eA18 GLN 66 HA 0.02 0.21 0.92 -0.75 4.36 4.76 1x5eA18 GLN 66 HB2 -0.02 -0.02 0.03 -0.04 2.15 2.10 1x5eA18 GLN 66 HB3 0.03 -0.17 0.05 -0.04 2.02 1.88 1x5eA18 GLN 66 HG2 -0.03 -0.03 -0.10 -0.04 2.40 2.20 1x5eA18 GLN 66 HG3 -0.02 0.11 0.02 -0.04 2.39 2.46 1x5eA18 GLN 66 HE21 0.00 0.06 -0.04 -0.04 6.97 6.95 1x5eA18 GLN 66 HE22 0.02 -0.02 0.03 -0.04 7.69 7.69 1x5eA18 PRO 67 HA 0.05 0.23 0.43 -0.51 4.44 4.65 1x5eA18 PRO 67 HB2 0.02 0.00 0.01 -0.04 2.28 2.26 1x5eA18 PRO 67 HB3 0.03 0.12 0.09 -0.04 2.02 2.22 1x5eA18 PRO 67 HG2 0.01 -0.05 0.04 -0.04 2.03 1.99 1x5eA18 PRO 67 HG3 0.02 0.10 0.05 -0.04 2.03 2.15 1x5eA18 PRO 67 HD2 0.02 0.02 0.25 -0.04 3.68 3.93 1x5eA18 PRO 67 HD3 0.02 0.38 -0.33 -0.04 3.65 3.67 1x5eA18 GLY 68 H 0.03 0.08 -0.30 -0.55 8.43 7.68 1x5eA18 GLY 68 HA2 0.00 0.20 0.66 -0.51 4.01 4.36 1x5eA18 GLY 68 HA3 -0.00 0.08 0.27 -0.51 4.01 3.85 1x5eA18 LEU 69 H 0.06 0.06 -0.08 -0.55 8.37 7.87 1x5eA18 LEU 69 HA 0.22 0.09 0.23 -0.75 4.35 4.13 1x5eA18 LEU 69 HB2 0.09 -0.01 -0.03 -0.04 1.64 1.65 1x5eA18 LEU 69 HB3 0.17 0.06 -0.14 -0.04 1.64 1.69 1x5eA18 LEU 69 HG 0.10 -0.07 -0.10 -0.04 1.64 1.53 1x5eA18 LEU 69 HD13 0.03 -0.03 -0.30 -0.04 0.93 0.59 1x5eA18 LEU 69 HD23 0.30 0.03 -0.10 -0.04 0.89 1.08 1x5eA18 SER 70 H 0.14 0.11 -0.95 -0.55 8.46 7.22 1x5eA18 SER 70 HA 0.17 0.06 0.33 -0.75 4.49 4.30 1x5eA18 SER 70 HB2 0.17 -0.00 0.02 -0.04 3.95 4.10 1x5eA18 SER 70 HB3 0.09 0.12 0.03 -0.04 3.93 4.12 1x5eA18 GLY 71 H 0.03 0.28 -0.01 -0.55 8.43 8.19 1x5eA18 GLY 71 HA2 -0.02 -0.02 0.36 -0.51 4.01 3.82 1x5eA18 GLY 71 HA3 -0.02 0.07 0.32 -0.51 4.01 3.87 1x5eA18 ARG 72 H 0.00 0.64 -0.23 -0.55 8.46 8.32 1x5eA18 ARG 72 HA -0.18 0.04 0.32 -0.75 4.34 3.76 1x5eA18 ARG 72 HB2 -0.14 -0.06 -0.09 -0.04 1.90 1.58 1x5eA18 ARG 72 HB3 0.07 0.02 -0.05 -0.04 1.80 1.80 1x5eA18 ARG 72 HG2 -0.71 0.04 -0.28 -0.04 1.67 0.68 1x5eA18 ARG 72 HG3 -0.54 0.03 -0.05 -0.04 1.67 1.08 1x5eA18 ARG 72 HD2 -0.24 -0.10 -0.12 -0.04 3.22 2.72 1x5eA18 ARG 72 HD3 -0.77 0.01 -0.12 -0.04 3.22 2.30 1x5eA18 PHE 73 H 0.19 0.37 -0.38 -0.55 8.34 7.96 1x5eA18 PHE 73 HA -0.18 0.13 0.53 -0.75 4.62 4.35 1x5eA18 PHE 73 HB2 -0.38 0.10 0.11 -0.04 3.15 2.95 1x5eA18 PHE 73 HB3 -0.68 -0.02 0.12 -0.04 3.06 2.44 1x5eA18 PHE 73 HD2 -0.40 0.12 -0.01 -0.04 7.28 6.95 1x5eA18 PHE 73 HE2 -0.82 -0.03 -0.11 -0.04 7.38 6.39 1x5eA18 PHE 73 HZ 0.31 -0.00 -0.12 -0.04 7.32 7.46 1x5eA18 ILE 74 H -0.08 0.46 -0.90 -0.55 8.25 7.18 1x5eA18 ILE 74 HA -0.04 0.00 0.26 -0.75 4.18 3.65 1x5eA18 ILE 74 HB -0.00 -0.04 0.13 -0.04 1.89 1.94 1x5eA18 ILE 74 HG12 0.05 0.19 -0.23 -0.04 1.49 1.47 1x5eA18 ILE 74 HG13 0.04 -0.07 -0.06 -0.04 1.21 1.09 1x5eA18 ILE 74 HG23 -0.05 0.02 0.04 -0.04 0.93 0.90 1x5eA18 ILE 74 HD13 -0.04 0.03 -0.27 -0.04 0.88 0.56 1x5eA18 ILE 75 H -0.10 0.24 -0.52 -0.55 8.25 7.32 1x5eA18 ILE 75 HA -0.04 0.16 0.49 -0.75 4.18 4.04 1x5eA18 ILE 75 HB -0.19 -0.25 0.06 -0.04 1.89 1.48 1x5eA18 ILE 75 HG12 -0.37 0.17 -0.05 -0.04 1.49 1.21 1x5eA18 ILE 75 HG13 -1.38 -0.18 0.04 -0.04 1.21 -0.36 1x5eA18 ILE 75 HG23 -0.20 -0.06 -0.05 -0.04 0.93 0.58 1x5eA18 ILE 75 HD13 -0.78 0.01 -0.02 -0.04 0.88 0.05 1x5eA18 ASN 76 H -0.03 0.05 -0.10 -0.55 8.53 7.90 1x5eA18 ASN 76 HA 0.02 -0.07 0.22 -0.75 4.76 4.17 1x5eA18 ASN 76 HB2 0.01 0.16 -0.03 -0.04 2.88 2.98 1x5eA18 ASN 76 HB3 0.01 -0.05 0.08 -0.04 2.79 2.78 1x5eA18 ASN 76 HD21 -0.02 -0.01 -0.14 -0.04 7.03 6.82 1x5eA18 ASN 76 HD22 -0.00 0.06 -0.19 -0.04 7.74 7.58 1x5eA18 ALA 77 H 0.01 -0.03 -0.68 -0.55 8.40 7.16 1x5eA18 ALA 77 HA 0.06 -0.05 0.39 -0.75 4.34 3.99 1x5eA18 ALA 77 HB3 0.04 0.06 -0.10 -0.04 1.41 1.36 1x5eA18 LEU 78 H 0.09 0.21 0.11 -0.55 8.37 8.22 1x5eA18 LEU 78 HA 0.06 0.15 0.50 -0.75 4.35 4.30 1x5eA18 LEU 78 HB2 0.08 -0.07 -0.06 -0.04 1.64 1.54 1x5eA18 LEU 78 HB3 0.02 0.05 0.03 -0.04 1.64 1.71 1x5eA18 LEU 78 HG 0.11 -0.14 -0.76 -0.04 1.64 0.80 1x5eA18 LEU 78 HD13 0.16 -0.02 -0.20 -0.04 0.93 0.83 1x5eA18 LEU 78 HD23 0.11 0.10 -0.22 -0.04 0.89 0.84 1x5eA18 PRO 79 HA 0.03 0.23 0.45 -0.51 4.44 4.64 1x5eA18 PRO 79 HB2 -0.01 0.05 -0.06 -0.04 2.28 2.23 1x5eA18 PRO 79 HB3 -0.01 -0.07 0.07 -0.04 2.02 1.96 1x5eA18 PRO 79 HG2 0.02 0.10 -0.02 -0.04 2.03 2.09 1x5eA18 PRO 79 HG3 0.01 0.00 -0.05 -0.04 2.03 1.96 1x5eA18 PRO 79 HD2 0.03 0.17 0.31 -0.04 3.68 4.15 1x5eA18 PRO 79 HD3 0.03 -0.13 0.19 -0.04 3.65 3.69 1x5eA18 THR 80 H 0.06 0.28 0.17 -0.55 8.28 8.25 1x5eA18 THR 80 HA 0.06 0.11 0.63 -0.75 4.39 4.43 1x5eA18 THR 80 HB 0.08 -0.10 0.12 -0.04 4.32 4.37 1x5eA18 THR 80 HG23 0.17 0.01 -0.11 -0.04 1.22 1.25 1x5eA18 ILE 81 H 0.06 0.23 0.20 -0.55 8.25 8.19 1x5eA18 ILE 81 HA 0.15 0.23 1.21 -0.75 4.18 5.01 1x5eA18 ILE 81 HB -0.03 -0.07 0.12 -0.04 1.89 1.86 1x5eA18 ILE 81 HG12 -0.33 0.05 -0.05 -0.04 1.49 1.11 1x5eA18 ILE 81 HG13 -0.11 -0.15 -0.24 -0.04 1.21 0.67 1x5eA18 ILE 81 HG23 0.20 0.04 -0.12 -0.04 0.93 1.01 1x5eA18 ILE 81 HD13 -0.15 -0.00 -0.10 -0.04 0.88 0.59 1x5eA18 TYR 82 H 0.39 0.65 0.36 -0.55 8.29 9.15 1x5eA18 TYR 82 HA 0.35 0.31 1.09 -0.75 4.56 5.56 1x5eA18 TYR 82 HB2 0.29 -0.09 0.03 -0.04 3.06 3.26 1x5eA18 TYR 82 HB3 0.47 0.02 -0.09 -0.04 2.98 3.34 1x5eA18 TYR 82 HD2 0.26 -0.10 -0.25 -0.04 7.15 7.02 1x5eA18 TYR 82 HE2 0.05 -0.00 -0.11 -0.04 6.85 6.75 1x5eA18 HIS 83 H 0.53 0.67 0.32 -0.55 8.41 9.38 1x5eA18 HIS 83 HA 0.34 0.19 1.01 -0.75 4.63 5.41 1x5eA18 HIS 83 HB2 0.73 -0.06 -0.05 -0.04 3.26 3.84 1x5eA18 HIS 83 HB3 0.40 0.02 0.10 -0.04 3.20 3.68 1x5eA18 HIS 83 HD2 -0.33 0.01 -0.20 -0.04 6.97 6.41 1x5eA18 HIS 83 HE1 -0.42 0.01 -0.10 -0.04 7.75 7.20 1x5eA18 CYS 84 H -0.03 0.55 0.30 -0.55 8.50 8.78 1x5eA18 CYS 84 HA -0.73 0.39 0.96 -0.75 4.58 4.45 1x5eA18 CYS 84 HB2 -0.23 -0.13 0.01 -0.04 2.97 2.57 1x5eA18 CYS 84 HB3 -0.15 0.02 0.16 -0.04 2.97 2.95 1x5eA18 LYS 85 H -0.55 0.81 0.07 -0.55 8.42 8.20 1x5eA18 LYS 85 HA -0.34 0.15 0.84 -0.75 4.32 4.21 1x5eA18 LYS 85 HB2 -0.84 -0.01 -0.20 -0.04 1.87 0.77 1x5eA18 LYS 85 HB3 -0.50 0.01 0.03 -0.04 1.79 1.28 1x5eA18 LYS 85 HG2 -0.21 0.01 -0.25 -0.04 1.46 0.96 1x5eA18 LYS 85 HG3 -0.31 -0.01 -0.05 -0.04 1.46 1.05 1x5eA18 LYS 85 HD2 -1.00 0.01 -0.07 -0.04 1.69 0.59 1x5eA18 LYS 85 HD3 -0.20 -0.01 -0.07 -0.04 1.68 1.35 1x5eA18 LYS 85 HE2 -0.01 -0.02 -0.05 -0.04 2.99 2.87 1x5eA18 LYS 85 HE3 0.14 0.02 -0.03 -0.04 2.99 3.08 1x5eA18 ASP 86 H -0.15 0.34 -0.09 -0.55 8.40 7.96 1x5eA18 ASP 86 HA -0.08 0.09 0.42 -0.75 4.63 4.30 1x5eA18 ASP 86 HB2 -0.09 0.09 -0.23 -0.04 2.71 2.44 1x5eA18 ASP 86 HB3 -0.05 -0.02 0.29 -0.04 2.70 2.87 1x5eA18 GLY 87 H -0.27 0.18 -0.41 -0.55 8.43 7.39 1x5eA18 GLY 87 HA2 -0.30 -0.09 0.33 -0.51 4.01 3.45 1x5eA18 GLY 87 HA3 -0.16 0.12 0.81 -0.51 4.01 4.28 1x5eA18 GLU 88 H -0.18 0.39 -0.41 -0.55 8.60 7.84 1x5eA18 GLU 88 HA -0.04 0.01 0.41 -0.75 4.29 3.91 1x5eA18 GLU 88 HB2 0.02 -0.01 0.15 -0.04 2.09 2.21 1x5eA18 GLU 88 HB3 -0.06 0.04 0.14 -0.04 1.99 2.06 1x5eA18 GLU 88 HG2 -0.27 -0.00 0.06 -0.04 2.34 2.10 1x5eA18 GLU 88 HG3 -0.09 0.05 -0.30 -0.04 2.34 1.96 1x5eA18 PHE 89 H 0.18 0.16 0.27 -0.55 8.34 8.40 1x5eA18 PHE 89 HA 0.06 0.41 1.00 -0.75 4.62 5.34 1x5eA18 PHE 89 HB2 0.14 -0.04 0.04 -0.04 3.15 3.24 1x5eA18 PHE 89 HB3 0.38 -0.08 -0.00 -0.04 3.06 3.32 1x5eA18 PHE 89 HD2 0.02 -0.06 -0.17 -0.04 7.28 7.03 1x5eA18 PHE 89 HE2 -0.65 -0.05 -0.13 -0.04 7.38 6.51 1x5eA18 PHE 89 HZ -0.10 -0.07 -0.15 -0.04 7.32 6.95 1x5eA18 ARG 90 H 0.55 0.14 0.17 -0.55 8.46 8.78 1x5eA18 ARG 90 HA 0.29 0.07 0.60 -0.75 4.34 4.55 1x5eA18 ARG 90 HB2 0.44 0.01 -0.09 -0.04 1.90 2.22 1x5eA18 ARG 90 HB3 0.41 0.01 -0.14 -0.04 1.80 2.04 1x5eA18 ARG 90 HG2 0.29 0.01 -0.12 -0.04 1.67 1.81 1x5eA18 ARG 90 HG3 0.28 0.10 -0.18 -0.04 1.67 1.83 1x5eA18 ARG 90 HD2 0.64 -0.18 -0.19 -0.04 3.22 3.45 1x5eA18 ARG 90 HD3 0.50 0.03 -0.02 -0.04 3.22 3.69 1x5eA18 ARG 91 H 0.12 0.23 0.09 -0.55 8.46 8.35 1x5eA18 ARG 91 HA -0.52 0.11 0.71 -0.75 4.34 3.88 1x5eA18 ARG 91 HB2 -0.14 -0.00 0.09 -0.04 1.90 1.81 1x5eA18 ARG 91 HB3 -0.01 0.01 0.13 -0.04 1.80 1.88 1x5eA18 ARG 91 HG2 -0.05 0.03 -0.21 -0.04 1.67 1.40 1x5eA18 ARG 91 HG3 -0.23 0.01 0.07 -0.04 1.67 1.48 1x5eA18 ARG 91 HD2 -0.02 0.01 0.01 -0.04 3.22 3.18 1x5eA18 ARG 91 HD3 -0.01 0.01 0.01 -0.04 3.22 3.19 1x5eA18 TYR 92 H -0.02 0.61 0.38 -0.55 8.29 8.71 1x5eA18 TYR 92 HA -0.16 0.02 0.39 -0.75 4.56 4.06 1x5eA18 TYR 92 HB2 -0.06 0.05 -0.02 -0.04 3.06 2.99 1x5eA18 TYR 92 HB3 -0.07 -0.09 0.15 -0.04 2.98 2.92 1x5eA18 TYR 92 HD2 -0.53 0.04 -0.20 -0.04 7.15 6.42 1x5eA18 TYR 92 HE2 -0.52 -0.11 -0.15 -0.04 6.85 6.02 1x5eA18 GLN 93 H -0.60 0.14 0.03 -0.55 8.47 7.50 1x5eA18 GLN 93 HA -0.05 0.21 0.86 -0.75 4.36 4.62 1x5eA18 GLN 93 HB2 -0.11 0.01 0.13 -0.04 2.15 2.14 1x5eA18 GLN 93 HB3 -0.07 -0.03 0.13 -0.04 2.02 2.01 1x5eA18 GLN 93 HG2 -0.02 0.01 -0.05 -0.04 2.40 2.30 1x5eA18 GLN 93 HG3 -0.03 0.13 -0.45 -0.04 2.39 2.00 1x5eA18 GLN 93 HE21 0.01 0.03 -0.05 -0.04 6.97 6.92 1x5eA18 GLN 93 HE22 0.02 -0.03 0.01 -0.04 7.69 7.65 1x5eA18 GLY 94 H 0.05 0.26 -0.07 -0.55 8.43 8.12 1x5eA18 GLY 94 HA2 -0.09 0.23 0.65 -0.51 4.01 4.29 1x5eA18 GLY 94 HA3 -0.14 -0.05 0.26 -0.51 4.01 3.57 1x5eA18 PRO 95 HA 0.00 0.17 0.38 -0.51 4.44 4.48 1x5eA18 PRO 95 HB2 -0.02 0.01 -0.02 -0.04 2.28 2.22 1x5eA18 PRO 95 HB3 -0.01 0.09 0.09 -0.04 2.02 2.14 1x5eA18 PRO 95 HG2 -0.06 -0.15 0.04 -0.04 2.03 1.82 1x5eA18 PRO 95 HG3 -0.03 0.10 0.06 -0.04 2.03 2.12 1x5eA18 PRO 95 HD2 -0.06 0.07 0.20 -0.04 3.68 3.85 1x5eA18 PRO 95 HD3 -0.04 0.23 0.17 -0.04 3.65 3.96 1x5eA18 ARG 96 H -0.02 0.00 -0.57 -0.55 8.46 7.32 1x5eA18 ARG 96 HA -0.72 0.01 0.13 -0.75 4.34 3.00 1x5eA18 ARG 96 HB2 0.01 0.28 -0.03 -0.04 1.90 2.13 1x5eA18 ARG 96 HB3 0.09 -0.05 0.11 -0.04 1.80 1.91 1x5eA18 ARG 96 HG2 -0.19 -0.05 -0.12 -0.04 1.67 1.26 1x5eA18 ARG 96 HG3 0.02 0.19 -0.32 -0.04 1.67 1.53 1x5eA18 ARG 96 HD2 0.02 0.04 -0.11 -0.04 3.22 3.12 1x5eA18 ARG 96 HD3 0.01 -0.06 -0.10 -0.04 3.22 3.02 1x5eA18 THR 97 H -0.28 -0.00 -0.16 -0.55 8.28 7.29 1x5eA18 THR 97 HA 0.11 0.28 0.85 -0.75 4.39 4.88 1x5eA18 THR 97 HB 0.06 -0.02 0.00 -0.04 4.32 4.32 1x5eA18 THR 97 HG23 0.02 0.06 -0.19 -0.04 1.22 1.06 1x5eA18 LYS 98 H 0.26 0.23 0.11 -0.55 8.42 8.47 1x5eA18 LYS 98 HA 0.65 0.12 0.27 -0.75 4.32 4.60 1x5eA18 LYS 98 HB2 0.27 0.07 0.14 -0.04 1.87 2.31 1x5eA18 LYS 98 HB3 0.23 -0.10 0.09 -0.04 1.79 1.97 1x5eA18 LYS 98 HG2 0.68 0.00 -0.22 -0.04 1.46 1.88 1x5eA18 LYS 98 HG3 0.44 0.01 -0.36 -0.04 1.46 1.51 1x5eA18 LYS 98 HD2 0.28 0.12 -0.03 -0.04 1.69 2.02 1x5eA18 LYS 98 HD3 0.19 -0.03 -0.01 -0.04 1.68 1.80 1x5eA18 LYS 98 HE2 0.17 -0.08 -0.08 -0.04 2.99 2.96 1x5eA18 LYS 98 HE3 0.26 0.04 -0.06 -0.04 2.99 3.19 1x5eA18 LYS 99 H 0.15 0.07 -0.22 -0.55 8.42 7.86 1x5eA18 LYS 99 HA 0.01 0.09 0.33 -0.75 4.32 3.99 1x5eA18 LYS 99 HB2 0.03 0.05 0.07 -0.04 1.87 1.98 1x5eA18 LYS 99 HB3 0.03 -0.11 0.07 -0.04 1.79 1.73 1x5eA18 LYS 99 HG2 -0.02 0.02 -0.34 -0.04 1.46 1.08 1x5eA18 LYS 99 HG3 -0.03 0.04 -0.03 -0.04 1.46 1.40 1x5eA18 LYS 99 HD2 -0.02 0.04 -0.04 -0.04 1.69 1.64 1x5eA18 LYS 99 HD3 0.00 -0.00 -0.02 -0.04 1.68 1.62 1x5eA18 LYS 99 HE2 -0.01 -0.14 -0.03 -0.04 2.99 2.78 1x5eA18 LYS 99 HE3 -0.02 0.03 -0.09 -0.04 2.99 2.87 1x5eA18 ASP 100 H 0.02 0.01 -0.16 -0.55 8.40 7.72 1x5eA18 ASP 100 HA -0.01 0.03 0.31 -0.75 4.63 4.21 1x5eA18 ASP 100 HB2 -0.13 -0.05 0.14 -0.04 2.71 2.63 1x5eA18 ASP 100 HB3 -0.07 0.02 -0.04 -0.04 2.70 2.57 1x5eA18 PHE 101 H -0.05 0.53 -0.25 -0.55 8.34 8.01 1x5eA18 PHE 101 HA 0.24 -0.05 0.23 -0.75 4.62 4.28 1x5eA18 PHE 101 HB2 0.29 0.30 0.09 -0.04 3.15 3.79 1x5eA18 PHE 101 HB3 -0.26 0.01 -0.10 -0.04 3.06 2.67 1x5eA18 PHE 101 HD2 0.01 -0.00 -0.33 -0.04 7.28 6.91 1x5eA18 PHE 101 HE2 -0.13 0.06 -0.31 -0.04 7.38 6.95 1x5eA18 PHE 101 HZ 0.17 0.02 -0.16 -0.04 7.32 7.30 1x5eA18 ILE 102 H 0.15 0.46 -0.09 -0.55 8.25 8.23 1x5eA18 ILE 102 HA -0.91 0.00 0.34 -0.75 4.18 2.86 1x5eA18 ILE 102 HB -0.33 0.22 0.21 -0.04 1.89 1.95 1x5eA18 ILE 102 HG12 -1.16 -0.03 0.03 -0.04 1.49 0.29 1x5eA18 ILE 102 HG13 -3.39 -0.03 0.07 -0.04 1.21 -2.19 1x5eA18 ILE 102 HG23 -0.39 -0.01 -0.13 -0.04 0.93 0.36 1x5eA18 ILE 102 HD13 -0.17 0.03 0.04 -0.04 0.88 0.74 1x5eA18 ASN 103 H -0.06 0.37 -0.10 -0.55 8.53 8.19 1x5eA18 ASN 103 HA -0.05 -0.08 0.43 -0.75 4.76 4.31 1x5eA18 ASN 103 HB2 0.02 0.09 0.10 -0.04 2.88 3.05 1x5eA18 ASN 103 HB3 -0.02 -0.03 0.05 -0.04 2.79 2.75 1x5eA18 ASN 103 HD21 -0.06 -0.02 -0.01 -0.04 7.03 6.90 1x5eA18 ASN 103 HD22 -0.06 -0.00 0.02 -0.04 7.74 7.66 1x5eA18 PHE 104 H 0.23 0.55 -0.10 -0.55 8.34 8.47 1x5eA18 PHE 104 HA 0.03 -0.14 0.27 -0.75 4.62 4.02 1x5eA18 PHE 104 HB2 0.11 -0.09 -0.03 -0.04 3.15 3.10 1x5eA18 PHE 104 HB3 0.30 0.20 0.05 -0.04 3.06 3.57 1x5eA18 PHE 104 HD2 0.17 0.01 -0.16 -0.04 7.28 7.26 1x5eA18 PHE 104 HE2 0.22 0.04 -0.14 -0.04 7.38 7.47 1x5eA18 PHE 104 HZ 0.27 0.07 -0.14 -0.04 7.32 7.48 1x5eA18 ILE 105 H 0.17 0.50 -0.61 -0.55 8.25 7.76 1x5eA18 ILE 105 HA 0.06 0.11 0.75 -0.75 4.18 4.34 1x5eA18 ILE 105 HB 0.22 0.03 0.17 -0.04 1.89 2.27 1x5eA18 ILE 105 HG12 0.40 0.03 -0.22 -0.04 1.49 1.66 1x5eA18 ILE 105 HG13 0.55 -0.04 -0.15 -0.04 1.21 1.53 1x5eA18 ILE 105 HG23 0.21 -0.00 -0.11 -0.04 0.93 0.99 1x5eA18 ILE 105 HD13 0.26 0.00 -0.19 -0.04 0.88 0.91 1x5eA18 SER 106 H 0.02 0.64 0.27 -0.55 8.46 8.84 1x5eA18 SER 106 HA 0.02 0.11 0.46 -0.75 4.49 4.33 1x5eA18 SER 106 HB2 -0.06 0.01 0.12 -0.04 3.95 3.97 1x5eA18 SER 106 HB3 -0.07 -0.09 0.11 -0.04 3.93 3.84 1x5eA18 ASP 107 H -0.04 0.29 0.13 -0.55 8.40 8.23 1x5eA18 ASP 107 HA -0.08 0.10 0.50 -0.75 4.63 4.39 1x5eA18 ASP 107 HB2 -0.06 0.06 0.09 -0.04 2.71 2.77 1x5eA18 ASP 107 HB3 -0.09 -0.03 0.11 -0.04 2.70 2.65 1x5eA18 LYS 108 H -0.06 0.28 -1.29 -0.55 8.42 6.79 1x5eA18 LYS 108 HA -0.17 0.21 0.26 -0.75 4.32 3.86 1x5eA18 LYS 108 HB2 -0.48 0.02 -0.13 -0.04 1.87 1.23 1x5eA18 LYS 108 HB3 -1.08 -0.09 0.16 -0.04 1.79 0.73 1x5eA18 LYS 108 HG2 0.44 -0.02 0.07 -0.04 1.46 1.90 1x5eA18 LYS 108 HG3 0.05 0.28 -0.04 -0.04 1.46 1.71 1x5eA18 LYS 108 HD2 -0.08 -0.04 -0.08 -0.04 1.69 1.45 1x5eA18 LYS 108 HD3 0.09 -0.07 0.00 -0.04 1.68 1.66 1x5eA18 LYS 108 HE2 0.13 -0.02 0.04 -0.04 2.99 3.09 1x5eA18 LYS 108 HE3 0.04 0.18 0.08 -0.04 2.99 3.25 1x5eA18 GLU 109 H -0.20 0.16 -0.67 -0.55 8.60 7.34 1x5eA18 GLU 109 HA -0.22 0.10 0.31 -0.75 4.29 3.73 1x5eA18 GLU 109 HB2 0.20 -0.05 -0.06 -0.04 2.09 2.13 1x5eA18 GLU 109 HB3 0.01 -0.02 -0.02 -0.04 1.99 1.93 1x5eA18 GLU 109 HG2 -0.07 0.07 -0.09 -0.04 2.34 2.22 1x5eA18 GLU 109 HG3 -0.01 0.10 -0.50 -0.04 2.34 1.89 1x5eA18 TRP 110 H -0.46 0.21 -0.60 -0.55 7.97 6.56 1x5eA18 TRP 110 HA 0.20 -0.03 0.27 -0.75 4.62 4.31 1x5eA18 TRP 110 HB2 0.01 0.04 -0.07 -0.04 3.23 3.17 1x5eA18 TRP 110 HB3 -0.93 -0.04 -0.01 -0.04 3.23 2.21 1x5eA18 TRP 110 HD1 -0.99 0.33 0.10 -0.04 7.22 6.61 1x5eA18 TRP 110 HE1 -0.19 0.08 0.09 -0.04 10.20 10.14 1x5eA18 TRP 110 HE3 0.07 0.05 -0.46 -0.04 7.59 7.21 1x5eA18 TRP 110 HZ2 0.00 -0.01 0.01 -0.04 7.44 7.40 1x5eA18 TRP 110 HZ3 0.05 0.00 -0.05 -0.04 7.13 7.09 1x5eA18 TRP 110 HH2 0.03 -0.03 -0.02 -0.04 7.19 7.12 1x5eA18 LYS 111 H -1.27 0.69 -0.32 -0.55 8.42 6.97 1x5eA18 LYS 111 HA -0.24 0.03 0.35 -0.75 4.32 3.71 1x5eA18 LYS 111 HB2 -0.68 0.12 0.10 -0.04 1.87 1.37 1x5eA18 LYS 111 HB3 -0.37 -0.07 -0.03 -0.04 1.79 1.28 1x5eA18 LYS 111 HG2 -0.89 -0.04 0.05 -0.04 1.46 0.53 1x5eA18 LYS 111 HG3 -2.53 0.05 0.09 -0.04 1.46 -0.97 1x5eA18 LYS 111 HD2 -0.47 0.03 -0.00 -0.04 1.69 1.20 1x5eA18 LYS 111 HD3 -0.30 -0.06 0.00 -0.04 1.68 1.28 1x5eA18 LYS 111 HE2 -0.12 -0.04 0.00 -0.04 2.99 2.80 1x5eA18 LYS 111 HE3 -0.52 0.04 0.02 -0.04 2.99 2.49 1x5eA18 SER 112 H -0.18 0.47 -0.22 -0.55 8.46 7.98 1x5eA18 SER 112 HA -0.05 -0.01 0.41 -0.75 4.49 4.09 1x5eA18 SER 112 HB2 -0.04 0.14 0.11 -0.04 3.95 4.11 1x5eA18 SER 112 HB3 -0.03 -0.09 0.05 -0.04 3.93 3.82 1x5eA18 ILE 113 H 0.09 0.29 -0.37 -0.55 8.25 7.71 1x5eA18 ILE 113 HA 0.07 -0.03 0.64 -0.75 4.18 4.11 1x5eA18 ILE 113 HB 0.25 0.11 0.10 -0.04 1.89 2.31 1x5eA18 ILE 113 HG12 0.04 -0.02 -0.01 -0.04 1.49 1.46 1x5eA18 ILE 113 HG13 0.09 -0.03 -0.07 -0.04 1.21 1.16 1x5eA18 ILE 113 HG23 0.12 -0.04 -0.04 -0.04 0.93 0.94 1x5eA18 ILE 113 HD13 0.15 -0.05 -0.06 -0.04 0.88 0.87 1x5eA18 GLU 114 H 0.08 0.04 0.18 -0.55 8.60 8.35 1x5eA18 GLU 114 HA 0.11 0.16 0.53 -0.75 4.29 4.34 1x5eA18 GLU 114 HB2 0.08 -0.09 0.19 -0.04 2.09 2.23 1x5eA18 GLU 114 HB3 0.09 0.05 0.06 -0.04 1.99 2.15 1x5eA18 GLU 114 HG2 0.06 0.02 0.05 -0.04 2.34 2.43 1x5eA18 GLU 114 HG3 0.06 0.04 0.11 -0.04 2.34 2.51 1x5eA18 PRO 115 HA 0.22 0.08 0.59 -0.51 4.44 4.82 1x5eA18 PRO 115 HB2 0.16 0.00 0.09 -0.04 2.28 2.49 1x5eA18 PRO 115 HB3 0.20 0.09 0.19 -0.04 2.02 2.46 1x5eA18 PRO 115 HG2 0.13 -0.06 0.06 -0.04 2.03 2.13 1x5eA18 PRO 115 HG3 0.18 0.02 0.10 -0.04 2.03 2.29 1x5eA18 PRO 115 HD2 0.13 -0.02 0.27 -0.04 3.68 4.01 1x5eA18 PRO 115 HD3 0.19 0.42 0.33 -0.04 3.65 4.56 1x5eA18 VAL 116 H 0.24 0.23 0.16 -0.55 8.24 8.32 1x5eA18 VAL 116 HA 0.15 0.16 0.69 -0.75 4.13 4.37 1x5eA18 VAL 116 HB 0.17 -0.08 0.03 -0.04 2.12 2.21 1x5eA18 VAL 116 HG13 0.22 0.03 -0.04 -0.04 0.97 1.13 1x5eA18 VAL 116 HG23 0.29 -0.00 -0.06 -0.04 0.95 1.14 1x5eA18 SER 117 H 0.12 0.17 0.06 -0.55 8.46 8.27 1x5eA18 SER 117 HA 0.15 0.23 0.84 -0.75 4.49 4.95 1x5eA18 SER 117 HB2 0.09 0.01 0.08 -0.04 3.95 4.08 1x5eA18 SER 117 HB3 0.10 -0.02 0.22 -0.04 3.93 4.19 1x5eA18 SER 118 H 0.17 0.17 -0.28 -0.55 8.46 7.97 1x5eA18 SER 118 HA 0.12 0.19 0.82 -0.75 4.49 4.87 1x5eA18 SER 118 HB2 0.08 -0.04 0.06 -0.04 3.95 4.01 1x5eA18 SER 118 HB3 0.04 0.03 0.13 -0.04 3.93 4.08 1x5eA18 TRP 119 H 0.26 0.24 -0.17 -0.55 7.97 7.75 1x5eA18 TRP 119 HA -0.13 0.21 0.88 -0.75 4.62 4.83 1x5eA18 TRP 119 HB2 0.05 0.03 -0.13 -0.04 3.23 3.14 1x5eA18 TRP 119 HB3 0.05 0.01 0.11 -0.04 3.23 3.36 1x5eA18 TRP 119 HD1 0.05 -0.00 -0.01 -0.04 7.22 7.22 1x5eA18 TRP 119 HE1 0.27 0.01 -0.06 -0.04 10.20 10.38 1x5eA18 TRP 119 HE3 -0.51 0.06 -0.07 -0.04 7.59 7.03 1x5eA18 TRP 119 HZ2 0.06 -0.05 -0.15 -0.04 7.44 7.26 1x5eA18 TRP 119 HZ3 -2.42 -0.01 -0.14 -0.04 7.13 4.52 1x5eA18 TRP 119 HH2 -0.05 -0.08 -0.14 -0.04 7.19 6.88 1x5eA18 PHE 120 H -0.28 0.27 -0.10 -0.55 8.34 7.68 1x5eA18 PHE 120 HA -0.26 0.20 0.88 -0.75 4.62 4.68 1x5eA18 PHE 120 HB2 -0.17 -0.02 -0.05 -0.04 3.15 2.88 1x5eA18 PHE 120 HB3 -0.26 0.00 0.17 -0.04 3.06 2.93 1x5eA18 PHE 120 HD2 -0.13 -0.01 -0.10 -0.04 7.28 7.00 1x5eA18 PHE 120 HE2 -0.07 -0.01 -0.05 -0.04 7.38 7.22 1x5eA18 PHE 120 HZ -0.05 -0.01 -0.04 -0.04 7.32 7.19 1x5eA18 SER 121 H -0.70 0.33 -0.06 -0.55 8.46 7.49 1x5eA18 SER 121 HA -0.52 0.11 0.80 -0.75 4.49 4.13 1x5eA18 SER 121 HB2 -1.63 -0.01 -0.27 -0.04 3.95 2.00 1x5eA18 SER 121 HB3 -1.14 0.02 -0.02 -0.04 3.93 2.75 1x5eA18 GLY 122 H -0.27 0.19 0.05 -0.55 8.43 7.86 1x5eA18 GLY 122 HA2 -0.01 0.09 0.46 -0.51 4.01 4.04 1x5eA18 GLY 122 HA3 -0.13 0.07 0.36 -0.51 4.01 3.80 1x5eA18 PRO 123 HA 0.01 0.06 0.44 -0.51 4.44 4.44 1x5eA18 PRO 123 HB2 -0.00 0.06 -0.11 -0.04 2.28 2.19 1x5eA18 PRO 123 HB3 0.01 0.04 0.08 -0.04 2.02 2.10 1x5eA18 PRO 123 HG2 -0.02 0.02 0.00 -0.04 2.03 1.99 1x5eA18 PRO 123 HG3 -0.01 0.06 0.04 -0.04 2.03 2.09 1x5eA18 PRO 123 HD2 -0.07 0.11 0.17 -0.04 3.68 3.85 1x5eA18 PRO 123 HD3 -0.01 0.15 0.16 -0.04 3.65 3.92 1x5eA18 SER 124 H -0.00 0.13 0.12 -0.55 8.46 8.16 1x5eA18 SER 124 HA -0.02 0.07 0.58 -0.75 4.49 4.36 1x5eA18 SER 124 HB2 -0.01 -0.01 0.20 -0.04 3.95 4.09 1x5eA18 SER 124 HB3 -0.01 0.03 0.05 -0.04 3.93 3.96 1x5eA18 SER 125 H -0.01 0.25 0.19 -0.55 8.46 8.34 1x5eA18 SER 125 HA -0.00 0.17 0.78 -0.75 4.49 4.68 1x5eA18 SER 125 HB2 0.01 -0.01 -0.00 -0.04 3.95 3.91 1x5eA18 SER 125 HB3 0.01 -0.00 -0.06 -0.04 3.93 3.83 1x5eA18 GLY 126 H -0.00 0.03 0.04 -0.55 8.43 7.95 1x5eA18 GLY 126 HA2 -0.02 0.04 0.14 -0.51 4.01 3.66 1x5eA18 GLY 126 HA3 -0.01 0.27 0.66 -0.51 4.01 4.42