============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TRP 14 1.040 19.297 -16.774 10.366 -99.200 -91.000 TRP6 14 1.020 18.487 -14.701 11.152 -99.200 -91.000 TYR 36 0.840 8.009 3.963 9.524 -99.200 -91.000 TYR 42 0.840 0.082 -1.137 18.078 -99.200 -91.000 PHE 43 1.000 6.351 -2.088 20.722 -99.200 -91.000 HIS 45 0.900 3.364 -2.778 27.102 -99.200 -91.000 TRP 46 1.040 7.679 -2.661 27.206 -99.200 -91.000 TRP6 46 1.020 8.643 -2.939 25.065 -99.200 -91.000 HIS 55 0.900 11.339 -2.215 30.193 -99.200 -91.000 HIS 59 0.900 8.999 -7.308 21.586 -99.200 -91.000 HIS 88 0.900 2.576 -10.198 16.988 -99.200 -91.000 TYR 90 0.840 -8.259 -13.285 16.784 -99.200 -91.000 PHE 99 1.000 1.972 -7.958 11.452 -99.200 -91.000 HIS 104 0.900 11.968 0.811 4.541 -99.200 -91.000 PHE 114 1.000 25.621 -8.148 9.308 -99.200 -91.000 PHE 118 1.000 19.803 -6.213 2.249 -99.200 -91.000 HIS 123 0.900 16.642 -4.974 -1.051 -99.200 -91.000 PHE 129 1.000 12.339 -15.181 5.748 -99.200 -91.000 TYR 141 0.840 -3.964 -9.126 12.473 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s5xA1 SER 1 HA 0.00 -0.05 0.01 -0.75 4.49 3.70 1s5xA1 SER 1 HB2 0.00 -0.01 0.11 -0.04 3.95 4.01 1s5xA1 SER 1 HB3 -0.00 -0.01 0.06 -0.04 3.93 3.94 1s5xA1 LEU 2 H 0.02 0.11 0.10 -0.55 8.37 8.05 1s5xA1 LEU 2 HA 0.03 0.03 0.86 -0.75 4.35 4.52 1s5xA1 LEU 2 HB2 0.04 0.03 0.11 -0.04 1.64 1.78 1s5xA1 LEU 2 HB3 0.05 -0.07 0.01 -0.04 1.64 1.59 1s5xA1 LEU 2 HG 0.05 -0.02 -0.01 -0.04 1.64 1.63 1s5xA1 LEU 2 HD13 0.18 0.02 0.01 -0.04 0.93 1.10 1s5xA1 LEU 2 HD23 0.09 0.03 -0.23 -0.04 0.89 0.75 1s5xA1 SER 3 H 0.02 0.05 0.14 -0.55 8.46 8.12 1s5xA1 SER 3 HA 0.01 0.28 0.73 -0.75 4.49 4.75 1s5xA1 SER 3 HB2 0.00 -0.06 0.18 -0.04 3.95 4.03 1s5xA1 SER 3 HB3 0.01 0.18 0.05 -0.04 3.93 4.13 1s5xA1 ASP 4 H 0.00 0.23 0.16 -0.55 8.40 8.25 1s5xA1 ASP 4 HA -0.00 0.13 0.41 -0.75 4.63 4.41 1s5xA1 ASP 4 HB2 -0.00 -0.02 0.14 -0.04 2.71 2.79 1s5xA1 ASP 4 HB3 -0.00 0.05 0.04 -0.04 2.70 2.74 1s5xA1 LYS 5 H 0.00 0.08 -0.16 -0.55 8.42 7.79 1s5xA1 LYS 5 HA -0.00 0.12 0.38 -0.75 4.32 4.06 1s5xA1 LYS 5 HB2 -0.00 0.02 0.09 -0.04 1.87 1.94 1s5xA1 LYS 5 HB3 0.00 -0.02 0.04 -0.04 1.79 1.78 1s5xA1 LYS 5 HG2 -0.00 0.00 -0.09 -0.04 1.46 1.33 1s5xA1 LYS 5 HG3 -0.00 0.03 0.04 -0.04 1.46 1.48 1s5xA1 LYS 5 HD2 -0.00 0.01 0.00 -0.04 1.69 1.66 1s5xA1 LYS 5 HD3 -0.00 0.01 -0.03 -0.04 1.68 1.61 1s5xA1 LYS 5 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.92 1s5xA1 LYS 5 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.95 1s5xA1 ASP 6 H 0.00 0.04 -0.27 -0.55 8.40 7.63 1s5xA1 ASP 6 HA 0.01 0.05 0.46 -0.75 4.63 4.40 1s5xA1 ASP 6 HB2 0.02 0.06 0.19 -0.04 2.71 2.93 1s5xA1 ASP 6 HB3 0.03 0.09 0.04 -0.04 2.70 2.82 1s5xA1 LYS 7 H -0.00 0.54 -0.12 -0.55 8.42 8.28 1s5xA1 LYS 7 HA -0.05 0.06 0.44 -0.75 4.32 4.02 1s5xA1 LYS 7 HB2 -0.01 0.05 0.12 -0.04 1.87 1.99 1s5xA1 LYS 7 HB3 -0.02 0.00 -0.01 -0.04 1.79 1.72 1s5xA1 LYS 7 HG2 0.00 0.02 -0.05 -0.04 1.46 1.39 1s5xA1 LYS 7 HG3 0.01 0.04 -0.12 -0.04 1.46 1.35 1s5xA1 LYS 7 HD2 0.00 -0.07 -0.16 -0.04 1.69 1.42 1s5xA1 LYS 7 HD3 -0.00 -0.02 -0.09 -0.04 1.68 1.52 1s5xA1 LYS 7 HE2 0.01 0.11 -0.17 -0.04 2.99 2.90 1s5xA1 LYS 7 HE3 0.01 0.09 -0.13 -0.04 2.99 2.92 1s5xA1 ALA 8 H -0.01 0.49 -0.15 -0.55 8.40 8.18 1s5xA1 ALA 8 HA -0.02 0.06 0.50 -0.75 4.34 4.13 1s5xA1 ALA 8 HB3 -0.01 0.03 0.08 -0.04 1.41 1.47 1s5xA1 ALA 9 H -0.01 0.35 -0.25 -0.55 8.40 7.95 1s5xA1 ALA 9 HA -0.00 0.04 0.47 -0.75 4.34 4.10 1s5xA1 ALA 9 HB3 -0.00 0.03 0.14 -0.04 1.41 1.54 1s5xA1 VAL 10 H -0.06 0.53 -0.16 -0.55 8.24 8.00 1s5xA1 VAL 10 HA -0.06 0.01 0.44 -0.75 4.13 3.77 1s5xA1 VAL 10 HB -0.23 0.13 0.15 -0.04 2.12 2.12 1s5xA1 VAL 10 HG13 -0.73 -0.01 -0.12 -0.04 0.97 0.07 1s5xA1 VAL 10 HG23 -0.14 0.03 -0.05 -0.04 0.95 0.74 1s5xA1 ARG 11 H -0.06 0.55 -0.07 -0.55 8.46 8.33 1s5xA1 ARG 11 HA 0.03 0.03 0.43 -0.75 4.34 4.07 1s5xA1 ARG 11 HB2 -0.01 0.02 0.18 -0.04 1.90 2.04 1s5xA1 ARG 11 HB3 0.02 -0.03 0.02 -0.04 1.80 1.76 1s5xA1 ARG 11 HG2 -0.04 -0.01 0.04 -0.04 1.67 1.62 1s5xA1 ARG 11 HG3 -0.06 0.22 0.12 -0.04 1.67 1.92 1s5xA1 ARG 11 HD2 -0.01 -0.04 -0.03 -0.04 3.22 3.09 1s5xA1 ARG 11 HD3 -0.01 -0.02 -0.00 -0.04 3.22 3.15 1s5xA1 ALA 12 H 0.00 0.56 -0.28 -0.55 8.40 8.14 1s5xA1 ALA 12 HA 0.01 0.01 0.36 -0.75 4.34 3.96 1s5xA1 ALA 12 HB3 -0.00 0.02 0.12 -0.04 1.41 1.51 1s5xA1 LEU 13 H 0.02 0.60 -0.07 -0.55 8.37 8.37 1s5xA1 LEU 13 HA -0.03 0.03 0.45 -0.75 4.35 4.05 1s5xA1 LEU 13 HB2 0.05 0.04 0.13 -0.04 1.64 1.82 1s5xA1 LEU 13 HB3 0.07 0.04 0.17 -0.04 1.64 1.88 1s5xA1 LEU 13 HG 0.02 -0.06 -0.24 -0.04 1.64 1.31 1s5xA1 LEU 13 HD13 -0.00 0.00 -0.03 -0.04 0.93 0.86 1s5xA1 LEU 13 HD23 0.19 -0.01 -0.08 -0.04 0.89 0.96 1s5xA1 TRP 14 H 0.18 0.81 -0.09 -0.55 7.97 8.33 1s5xA1 TRP 14 HA -0.11 -0.08 0.39 -0.75 4.62 4.06 1s5xA1 TRP 14 HB2 -0.14 0.07 0.13 -0.04 3.23 3.25 1s5xA1 TRP 14 HB3 -0.10 0.13 0.12 -0.04 3.23 3.35 1s5xA1 TRP 14 HD1 -0.05 0.05 -0.10 -0.04 7.22 7.08 1s5xA1 TRP 14 HE1 -0.02 0.02 0.00 -0.04 10.20 10.16 1s5xA1 TRP 14 HE3 -0.07 0.01 -0.05 -0.04 7.59 7.44 1s5xA1 TRP 14 HZ2 -0.00 0.04 0.04 -0.04 7.44 7.48 1s5xA1 TRP 14 HZ3 -0.01 0.00 -0.08 -0.04 7.13 7.01 1s5xA1 TRP 14 HH2 0.01 0.02 0.02 -0.04 7.19 7.19 1s5xA1 SER 15 H 0.02 0.51 -0.36 -0.55 8.46 8.09 1s5xA1 SER 15 HA -0.13 -0.00 0.43 -0.75 4.49 4.04 1s5xA1 SER 15 HB2 -0.03 -0.08 0.13 -0.04 3.95 3.93 1s5xA1 SER 15 HB3 0.01 0.07 0.11 -0.04 3.93 4.09 1s5xA1 LYS 16 H -0.19 0.46 -0.52 -0.55 8.42 7.61 1s5xA1 LYS 16 HA -0.15 0.15 0.87 -0.75 4.32 4.44 1s5xA1 LYS 16 HB2 -0.14 0.16 0.21 -0.04 1.87 2.06 1s5xA1 LYS 16 HB3 -0.27 -0.06 0.02 -0.04 1.79 1.45 1s5xA1 LYS 16 HG2 -0.05 -0.05 0.04 -0.04 1.46 1.36 1s5xA1 LYS 16 HG3 -0.07 0.02 0.02 -0.04 1.46 1.39 1s5xA1 LYS 16 HD2 -0.04 -0.03 0.01 -0.04 1.69 1.59 1s5xA1 LYS 16 HD3 -0.02 -0.05 -0.00 -0.04 1.68 1.57 1s5xA1 LYS 16 HE2 -0.04 -0.03 -0.05 -0.04 2.99 2.83 1s5xA1 LYS 16 HE3 -0.05 0.31 0.01 -0.04 2.99 3.23 1s5xA1 ILE 17 H -0.47 0.37 0.13 -0.55 8.25 7.73 1s5xA1 ILE 17 HA -0.59 0.18 0.78 -0.75 4.18 3.80 1s5xA1 ILE 17 HB -0.57 -0.04 0.02 -0.04 1.89 1.26 1s5xA1 ILE 17 HG12 -0.37 0.16 -0.04 -0.04 1.49 1.20 1s5xA1 ILE 17 HG13 -0.74 0.01 -0.27 -0.04 1.21 0.17 1s5xA1 ILE 17 HG23 -1.36 0.03 -0.07 -0.04 0.93 -0.50 1s5xA1 ILE 17 HD13 0.02 -0.01 -0.12 -0.04 0.88 0.73 1s5xA1 GLY 18 H -0.87 0.60 0.02 -0.55 8.43 7.64 1s5xA1 GLY 18 HA2 -1.70 -0.02 0.37 -0.51 4.01 2.15 1s5xA1 GLY 18 HA3 -1.10 0.15 0.33 -0.51 4.01 2.88 1s5xA1 LYS 19 H -0.29 0.21 -0.41 -0.55 8.42 7.38 1s5xA1 LYS 19 HA -0.11 0.05 0.35 -0.75 4.32 3.86 1s5xA1 LYS 19 HB2 -0.05 -0.02 0.06 -0.04 1.87 1.82 1s5xA1 LYS 19 HB3 -0.10 0.03 0.05 -0.04 1.79 1.73 1s5xA1 LYS 19 HG2 -0.09 0.10 -0.06 -0.04 1.46 1.36 1s5xA1 LYS 19 HG3 -0.01 -0.01 -0.18 -0.04 1.46 1.21 1s5xA1 LYS 19 HD2 -0.02 -0.05 -0.01 -0.04 1.69 1.56 1s5xA1 LYS 19 HD3 -0.04 0.02 0.02 -0.04 1.68 1.64 1s5xA1 LYS 19 HE2 0.04 -0.05 -0.00 -0.04 2.99 2.94 1s5xA1 LYS 19 HE3 0.01 -0.04 0.03 -0.04 2.99 2.95 1s5xA1 SER 20 H -0.12 0.46 -0.37 -0.55 8.46 7.89 1s5xA1 SER 20 HA -0.01 0.14 0.83 -0.75 4.49 4.70 1s5xA1 SER 20 HB2 0.22 0.11 0.08 -0.04 3.95 4.31 1s5xA1 SER 20 HB3 0.06 -0.10 0.17 -0.04 3.93 4.02 1s5xA1 ALA 21 H -0.12 0.59 -0.35 -0.55 8.40 7.98 1s5xA1 ALA 21 HA 0.02 0.00 0.29 -0.75 4.34 3.90 1s5xA1 ALA 21 HB3 0.07 0.02 0.09 -0.04 1.41 1.55 1s5xA1 ASP 22 H 0.01 0.20 -0.20 -0.55 8.40 7.86 1s5xA1 ASP 22 HA 0.03 0.06 0.35 -0.75 4.63 4.32 1s5xA1 ASP 22 HB2 -0.00 0.01 0.08 -0.04 2.71 2.75 1s5xA1 ASP 22 HB3 -0.00 0.04 -0.01 -0.04 2.70 2.69 1s5xA1 ALA 23 H 0.00 0.19 -0.17 -0.55 8.40 7.87 1s5xA1 ALA 23 HA -0.01 0.03 0.38 -0.75 4.34 3.99 1s5xA1 ALA 23 HB3 -0.01 0.04 0.09 -0.04 1.41 1.49 1s5xA1 ILE 24 H 0.03 0.47 -0.22 -0.55 8.25 7.98 1s5xA1 ILE 24 HA 0.03 0.01 0.36 -0.75 4.18 3.82 1s5xA1 ILE 24 HB 0.08 0.10 0.08 -0.04 1.89 2.11 1s5xA1 ILE 24 HG12 0.11 -0.03 -0.09 -0.04 1.49 1.43 1s5xA1 ILE 24 HG13 0.09 0.06 -0.04 -0.04 1.21 1.28 1s5xA1 ILE 24 HG23 0.07 -0.02 -0.11 -0.04 0.93 0.82 1s5xA1 ILE 24 HD13 0.10 -0.01 -0.14 -0.04 0.88 0.79 1s5xA1 GLY 25 H 0.05 0.61 -0.09 -0.55 8.43 8.46 1s5xA1 GLY 25 HA2 0.05 -0.05 0.41 -0.51 4.01 3.91 1s5xA1 GLY 25 HA3 0.04 0.26 0.38 -0.51 4.01 4.17 1s5xA1 ASN 26 H 0.01 0.57 -0.13 -0.55 8.53 8.44 1s5xA1 ASN 26 HA 0.01 0.03 0.32 -0.75 4.76 4.36 1s5xA1 ASN 26 HB2 -0.01 0.02 0.12 -0.04 2.88 2.97 1s5xA1 ASN 26 HB3 -0.00 0.08 0.16 -0.04 2.79 2.99 1s5xA1 ASN 26 HD21 -0.01 0.08 -0.06 -0.04 7.03 7.00 1s5xA1 ASN 26 HD22 -0.01 -0.02 -0.04 -0.04 7.74 7.63 1s5xA1 ASP 27 H 0.01 0.58 -0.06 -0.55 8.40 8.38 1s5xA1 ASP 27 HA 0.01 0.01 0.44 -0.75 4.63 4.33 1s5xA1 ASP 27 HB2 -0.01 0.03 0.12 -0.04 2.71 2.81 1s5xA1 ASP 27 HB3 -0.00 0.06 0.12 -0.04 2.70 2.84 1s5xA1 ALA 28 H 0.02 0.68 -0.15 -0.55 8.40 8.41 1s5xA1 ALA 28 HA 0.02 0.00 0.36 -0.75 4.34 3.98 1s5xA1 ALA 28 HB3 0.03 0.01 0.02 -0.04 1.41 1.43 1s5xA1 LEU 29 H 0.04 0.64 -0.05 -0.55 8.37 8.45 1s5xA1 LEU 29 HA 0.05 -0.02 0.39 -0.75 4.35 4.02 1s5xA1 LEU 29 HB2 0.04 0.18 0.09 -0.04 1.64 1.91 1s5xA1 LEU 29 HB3 -0.02 -0.05 -0.08 -0.04 1.64 1.45 1s5xA1 LEU 29 HG 0.08 0.04 0.03 -0.04 1.64 1.74 1s5xA1 LEU 29 HD13 0.21 0.01 -0.16 -0.04 0.93 0.95 1s5xA1 LEU 29 HD23 0.09 -0.02 -0.04 -0.04 0.89 0.89 1s5xA1 SER 30 H 0.03 0.47 -0.32 -0.55 8.46 8.10 1s5xA1 SER 30 HA 0.03 0.00 0.32 -0.75 4.49 4.09 1s5xA1 SER 30 HB2 0.02 0.12 0.14 -0.04 3.95 4.18 1s5xA1 SER 30 HB3 0.02 -0.12 0.00 -0.04 3.93 3.79 1s5xA1 ARG 31 H 0.04 0.62 -0.07 -0.55 8.46 8.49 1s5xA1 ARG 31 HA 0.04 -0.01 0.44 -0.75 4.34 4.06 1s5xA1 ARG 31 HB2 0.05 0.11 0.20 -0.04 1.90 2.22 1s5xA1 ARG 31 HB3 0.06 -0.07 0.00 -0.04 1.80 1.75 1s5xA1 ARG 31 HG2 0.01 -0.06 0.04 -0.04 1.67 1.62 1s5xA1 ARG 31 HG3 0.02 0.20 0.11 -0.04 1.67 1.96 1s5xA1 ARG 31 HD2 0.00 0.03 -0.04 -0.04 3.22 3.16 1s5xA1 ARG 31 HD3 -0.00 -0.05 -0.01 -0.04 3.22 3.13 1s5xA1 MET 32 H 0.10 0.68 -0.09 -0.55 8.47 8.61 1s5xA1 MET 32 HA 0.37 -0.04 0.27 -0.75 4.52 4.38 1s5xA1 MET 32 HB2 0.12 0.01 0.06 -0.04 2.15 2.30 1s5xA1 MET 32 HB3 0.12 0.11 0.08 -0.04 2.03 2.30 1s5xA1 MET 32 HG2 0.18 0.03 -0.25 -0.04 2.63 2.55 1s5xA1 MET 32 HG3 0.06 -0.07 -0.08 -0.04 2.56 2.43 1s5xA1 MET 32 HE3 0.27 0.01 -0.10 -0.04 2.10 2.25 1s5xA1 ILE 33 H 0.09 0.52 -0.33 -0.55 8.25 7.98 1s5xA1 ILE 33 HA 0.15 -0.02 0.26 -0.75 4.18 3.82 1s5xA1 ILE 33 HB 0.05 0.14 0.08 -0.04 1.89 2.13 1s5xA1 ILE 33 HG12 0.18 -0.08 -0.13 -0.04 1.49 1.42 1s5xA1 ILE 33 HG13 0.12 -0.04 -0.11 -0.04 1.21 1.13 1s5xA1 ILE 33 HG23 0.07 -0.01 -0.17 -0.04 0.93 0.78 1s5xA1 ILE 33 HD13 -0.18 0.00 -0.11 -0.04 0.88 0.56 1s5xA1 VAL 34 H 0.06 0.44 -0.20 -0.55 8.24 7.99 1s5xA1 VAL 34 HA 0.03 0.05 0.52 -0.75 4.13 3.98 1s5xA1 VAL 34 HB 0.02 0.04 0.19 -0.04 2.12 2.33 1s5xA1 VAL 34 HG13 -0.01 -0.02 -0.13 -0.04 0.97 0.77 1s5xA1 VAL 34 HG23 0.02 0.02 0.04 -0.04 0.95 0.99 1s5xA1 VAL 35 H 0.01 0.73 0.07 -0.55 8.24 8.51 1s5xA1 VAL 35 HA -0.14 0.07 0.55 -0.75 4.13 3.86 1s5xA1 VAL 35 HB -0.22 0.04 0.00 -0.04 2.12 1.90 1s5xA1 VAL 35 HG13 -0.62 -0.03 -0.04 -0.04 0.97 0.24 1s5xA1 VAL 35 HG23 -0.06 -0.01 0.02 -0.04 0.95 0.86 1s5xA1 TYR 36 H 0.14 0.61 -0.27 -0.55 8.29 8.21 1s5xA1 TYR 36 HA 0.04 0.17 0.94 -0.75 4.56 4.95 1s5xA1 TYR 36 HB2 0.06 0.11 0.20 -0.04 3.06 3.39 1s5xA1 TYR 36 HB3 0.05 -0.12 0.09 -0.04 2.98 2.95 1s5xA1 TYR 36 HD2 0.05 0.04 0.00 -0.04 7.15 7.19 1s5xA1 TYR 36 HE2 0.07 -0.02 -0.07 -0.04 6.85 6.79 1s5xA1 PRO 37 HA 0.07 0.19 0.43 -0.51 4.44 4.61 1s5xA1 PRO 37 HB2 0.03 -0.04 0.04 -0.04 2.28 2.27 1s5xA1 PRO 37 HB3 0.02 0.02 0.10 -0.04 2.02 2.11 1s5xA1 PRO 37 HG2 0.01 -0.01 0.05 -0.04 2.03 2.04 1s5xA1 PRO 37 HG3 0.01 0.19 0.05 -0.04 2.03 2.25 1s5xA1 PRO 37 HD2 0.03 0.03 0.10 -0.04 3.68 3.80 1s5xA1 PRO 37 HD3 -0.02 0.33 -0.69 -0.04 3.65 3.23 1s5xA1 GLN 38 H 0.09 0.12 -0.35 -0.55 8.47 7.79 1s5xA1 GLN 38 HA 0.01 0.05 0.37 -0.75 4.36 4.04 1s5xA1 GLN 38 HB2 0.03 0.00 0.12 -0.04 2.15 2.26 1s5xA1 GLN 38 HB3 0.05 -0.01 0.07 -0.04 2.02 2.09 1s5xA1 GLN 38 HG2 0.10 0.10 -0.29 -0.04 2.40 2.26 1s5xA1 GLN 38 HG3 0.06 -0.03 -0.09 -0.04 2.39 2.29 1s5xA1 GLN 38 HE21 0.14 0.02 -0.02 -0.04 6.97 7.06 1s5xA1 GLN 38 HE22 0.05 -0.03 -0.06 -0.04 7.69 7.61 1s5xA1 THR 39 H 0.14 0.61 -0.39 -0.55 8.28 8.09 1s5xA1 THR 39 HA 0.27 0.12 0.78 -0.75 4.39 4.81 1s5xA1 THR 39 HB 0.31 -0.07 -0.01 -0.04 4.32 4.51 1s5xA1 THR 39 HG23 0.12 -0.03 -0.06 -0.04 1.22 1.21 1s5xA1 LYS 40 H 0.09 0.50 -0.01 -0.55 8.42 8.45 1s5xA1 LYS 40 HA 0.21 0.03 0.34 -0.75 4.32 4.13 1s5xA1 LYS 40 HB2 0.02 0.06 0.14 -0.04 1.87 2.05 1s5xA1 LYS 40 HB3 0.04 -0.04 -0.02 -0.04 1.79 1.73 1s5xA1 LYS 40 HG2 0.08 -0.03 0.06 -0.04 1.46 1.53 1s5xA1 LYS 40 HG3 0.08 0.10 0.17 -0.04 1.46 1.77 1s5xA1 LYS 40 HD2 0.03 -0.02 0.07 -0.04 1.69 1.73 1s5xA1 LYS 40 HD3 0.04 -0.05 0.03 -0.04 1.68 1.66 1s5xA1 LYS 40 HE2 0.04 -0.01 0.01 -0.04 2.99 3.00 1s5xA1 LYS 40 HE3 0.04 0.13 0.13 -0.04 2.99 3.24 1s5xA1 THR 41 H -0.11 0.21 -0.29 -0.55 8.28 7.54 1s5xA1 THR 41 HA -0.15 0.02 0.29 -0.75 4.39 3.80 1s5xA1 THR 41 HB -0.20 -0.01 0.08 -0.04 4.32 4.15 1s5xA1 THR 41 HG23 -0.73 0.05 -0.05 -0.04 1.22 0.46 1s5xA1 TYR 42 H -0.32 0.35 -0.40 -0.55 8.29 7.36 1s5xA1 TYR 42 HA -0.30 0.13 0.54 -0.75 4.56 4.17 1s5xA1 TYR 42 HB2 -0.94 0.08 0.04 -0.04 3.06 2.20 1s5xA1 TYR 42 HB3 -0.67 -0.02 0.08 -0.04 2.98 2.33 1s5xA1 TYR 42 HD2 -0.18 0.14 0.07 -0.04 7.15 7.15 1s5xA1 TYR 42 HE2 -0.09 0.15 0.11 -0.04 6.85 6.98 1s5xA1 PHE 43 H -0.17 0.60 -0.13 -0.55 8.34 8.09 1s5xA1 PHE 43 HA -0.83 0.18 0.95 -0.75 4.62 4.16 1s5xA1 PHE 43 HB2 -0.33 0.07 0.05 -0.04 3.15 2.89 1s5xA1 PHE 43 HB3 -1.44 -0.09 0.13 -0.04 3.06 1.62 1s5xA1 PHE 43 HD2 -0.80 0.04 -0.05 -0.04 7.28 6.44 1s5xA1 PHE 43 HE2 -0.10 -0.01 -0.08 -0.04 7.38 7.15 1s5xA1 PHE 43 HZ 0.09 -0.04 -0.07 -0.04 7.32 7.26 1s5xA1 SER 44 H -0.12 0.33 -0.24 -0.55 8.46 7.88 1s5xA1 SER 44 HA -0.05 0.09 0.36 -0.75 4.49 4.14 1s5xA1 SER 44 HB2 -0.03 -0.03 0.07 -0.04 3.95 3.92 1s5xA1 SER 44 HB3 -0.06 -0.01 0.03 -0.04 3.93 3.85 1s5xA1 HIS 45 H -0.04 0.08 -0.51 -0.55 8.41 7.40 1s5xA1 HIS 45 HA -0.04 0.10 0.49 -0.75 4.63 4.43 1s5xA1 HIS 45 HB2 -0.01 -0.03 0.04 -0.04 3.26 3.22 1s5xA1 HIS 45 HB3 -0.08 0.01 0.02 -0.04 3.20 3.10 1s5xA1 HIS 45 HD2 0.13 -0.05 -0.11 -0.04 6.97 6.90 1s5xA1 HIS 45 HE1 -0.59 0.25 0.19 -0.04 7.75 7.56 1s5xA1 TRP 46 H -0.44 0.39 -0.33 -0.55 7.97 7.04 1s5xA1 TRP 46 HA -0.39 0.08 0.56 -0.75 4.62 4.12 1s5xA1 TRP 46 HB2 -0.21 0.14 -0.03 -0.04 3.23 3.09 1s5xA1 TRP 46 HB3 -0.50 -0.13 -0.01 -0.04 3.23 2.55 1s5xA1 TRP 46 HD1 -0.34 0.05 -0.18 -0.04 7.22 6.71 1s5xA1 TRP 46 HE1 0.06 0.00 -0.03 -0.04 10.20 10.19 1s5xA1 TRP 46 HE3 -0.06 0.02 -0.06 -0.04 7.59 7.46 1s5xA1 TRP 46 HZ2 -0.02 -0.01 -0.01 -0.04 7.44 7.36 1s5xA1 TRP 46 HZ3 -0.31 -0.03 -0.12 -0.04 7.13 6.63 1s5xA1 TRP 46 HH2 -0.20 -0.03 -0.04 -0.04 7.19 6.87 1s5xA1 PRO 47 HA 0.03 0.16 0.46 -0.51 4.44 4.58 1s5xA1 PRO 47 HB2 0.05 -0.01 0.01 -0.04 2.28 2.29 1s5xA1 PRO 47 HB3 0.03 0.05 0.10 -0.04 2.02 2.17 1s5xA1 PRO 47 HG2 0.07 -0.09 0.13 -0.04 2.03 2.10 1s5xA1 PRO 47 HG3 0.08 0.04 0.10 -0.04 2.03 2.21 1s5xA1 PRO 47 HD2 -0.68 0.02 0.25 -0.04 3.68 3.22 1s5xA1 PRO 47 HD3 -0.06 0.23 0.21 -0.04 3.65 3.99 1s5xA1 ASP 48 H 0.04 0.12 -0.12 -0.55 8.40 7.89 1s5xA1 ASP 48 HA 0.08 0.22 0.93 -0.75 4.63 5.10 1s5xA1 ASP 48 HB2 0.08 0.07 -0.10 -0.04 2.71 2.73 1s5xA1 ASP 48 HB3 0.16 -0.09 0.15 -0.04 2.70 2.88 1s5xA1 VAL 49 H 0.09 0.25 -0.05 -0.55 8.24 7.98 1s5xA1 VAL 49 HA 0.20 0.13 0.85 -0.75 4.13 4.56 1s5xA1 VAL 49 HB 0.10 0.01 0.13 -0.04 2.12 2.32 1s5xA1 VAL 49 HG13 0.16 -0.00 -0.04 -0.04 0.97 1.04 1s5xA1 VAL 49 HG23 0.19 0.03 -0.28 -0.04 0.95 0.85 1s5xA1 THR 50 H 0.07 0.13 -0.07 -0.55 8.28 7.86 1s5xA1 THR 50 HA 0.04 0.31 0.83 -0.75 4.39 4.82 1s5xA1 THR 50 HB 0.03 0.04 0.07 -0.04 4.32 4.41 1s5xA1 THR 50 HG23 0.04 0.01 -0.12 -0.04 1.22 1.10 1s5xA1 PRO 51 HA 0.02 0.08 0.32 -0.51 4.44 4.34 1s5xA1 PRO 51 HB2 0.01 -0.03 0.05 -0.04 2.28 2.27 1s5xA1 PRO 51 HB3 0.01 0.06 0.04 -0.04 2.02 2.08 1s5xA1 PRO 51 HG2 0.01 0.06 0.06 -0.04 2.03 2.11 1s5xA1 PRO 51 HG3 0.02 0.08 0.05 -0.04 2.03 2.14 1s5xA1 PRO 51 HD2 0.02 0.08 0.17 -0.04 3.68 3.90 1s5xA1 PRO 51 HD3 0.03 0.22 0.20 -0.04 3.65 4.05 1s5xA1 GLY 52 H 0.01 0.00 -0.32 -0.55 8.43 7.57 1s5xA1 GLY 52 HA2 -0.01 0.10 0.44 -0.51 4.01 4.03 1s5xA1 GLY 52 HA3 -0.01 -0.03 0.24 -0.51 4.01 3.71 1s5xA1 SER 53 H 0.01 0.06 -0.09 -0.55 8.46 7.90 1s5xA1 SER 53 HA -0.01 0.05 0.35 -0.75 4.49 4.12 1s5xA1 SER 53 HB2 0.06 -0.15 -0.02 -0.04 3.95 3.80 1s5xA1 SER 53 HB3 0.04 0.17 0.07 -0.04 3.93 4.18 1s5xA1 PRO 54 HA -0.14 0.14 0.60 -0.51 4.44 4.53 1s5xA1 PRO 54 HB2 -0.27 0.04 0.05 -0.04 2.28 2.06 1s5xA1 PRO 54 HB3 -0.14 0.07 0.13 -0.04 2.02 2.04 1s5xA1 PRO 54 HG2 -0.45 0.00 0.11 -0.04 2.03 1.66 1s5xA1 PRO 54 HG3 -0.17 0.08 0.08 -0.04 2.03 1.98 1s5xA1 PRO 54 HD2 -0.05 0.06 0.24 -0.04 3.68 3.90 1s5xA1 PRO 54 HD3 -0.07 0.19 0.10 -0.04 3.65 3.82 1s5xA1 HIS 55 H -0.25 0.14 -0.12 -0.55 8.41 7.64 1s5xA1 HIS 55 HA -0.57 0.11 0.52 -0.75 4.63 3.92 1s5xA1 HIS 55 HB2 -0.49 0.12 0.13 -0.04 3.26 2.98 1s5xA1 HIS 55 HB3 -2.00 0.05 0.03 -0.04 3.20 1.24 1s5xA1 HIS 55 HD2 -0.11 0.00 0.14 -0.04 6.97 6.96 1s5xA1 HIS 55 HE1 -0.10 0.04 0.03 -0.04 7.75 7.67 1s5xA1 ILE 56 H -0.14 0.12 -0.24 -0.55 8.25 7.44 1s5xA1 ILE 56 HA -0.03 0.06 0.40 -0.75 4.18 3.86 1s5xA1 ILE 56 HB -0.01 0.19 -0.02 -0.04 1.89 2.01 1s5xA1 ILE 56 HG12 0.18 0.02 -0.11 -0.04 1.49 1.53 1s5xA1 ILE 56 HG13 0.16 -0.05 -0.02 -0.04 1.21 1.25 1s5xA1 ILE 56 HG23 0.02 -0.01 -0.21 -0.04 0.93 0.69 1s5xA1 ILE 56 HD13 0.08 0.06 -0.32 -0.04 0.88 0.66 1s5xA1 LYS 57 H -0.09 0.55 -0.10 -0.55 8.42 8.22 1s5xA1 LYS 57 HA -0.03 0.01 0.37 -0.75 4.32 3.91 1s5xA1 LYS 57 HB2 -0.09 0.11 0.25 -0.04 1.87 2.11 1s5xA1 LYS 57 HB3 -0.07 -0.01 -0.01 -0.04 1.79 1.66 1s5xA1 LYS 57 HG2 -0.03 -0.08 0.03 -0.04 1.46 1.34 1s5xA1 LYS 57 HG3 -0.03 0.06 0.06 -0.04 1.46 1.50 1s5xA1 LYS 57 HD2 -0.05 0.15 0.02 -0.04 1.69 1.77 1s5xA1 LYS 57 HD3 -0.05 -0.07 0.01 -0.04 1.68 1.54 1s5xA1 LYS 57 HE2 -0.03 -0.04 0.01 -0.04 2.99 2.89 1s5xA1 LYS 57 HE3 -0.03 -0.06 -0.00 -0.04 2.99 2.86 1s5xA1 ALA 58 H -0.15 0.53 -0.34 -0.55 8.40 7.90 1s5xA1 ALA 58 HA -0.05 -0.00 0.43 -0.75 4.34 3.96 1s5xA1 ALA 58 HB3 -0.14 0.02 0.14 -0.04 1.41 1.39 1s5xA1 HIS 59 H -0.05 0.65 -0.07 -0.55 8.41 8.39 1s5xA1 HIS 59 HA 0.10 -0.01 0.45 -0.75 4.63 4.41 1s5xA1 HIS 59 HB2 0.18 0.07 0.12 -0.04 3.26 3.60 1s5xA1 HIS 59 HB3 0.20 0.06 0.07 -0.04 3.20 3.49 1s5xA1 HIS 59 HD2 0.25 0.02 -0.10 -0.04 6.97 7.09 1s5xA1 HIS 59 HE1 0.28 0.01 -0.03 -0.04 7.75 7.97 1s5xA1 GLY 60 H 0.03 0.70 -0.32 -0.55 8.43 8.29 1s5xA1 GLY 60 HA2 0.00 0.00 0.26 -0.51 4.01 3.76 1s5xA1 GLY 60 HA3 0.01 0.08 0.04 -0.51 4.01 3.63 1s5xA1 LYS 61 H -0.01 0.45 -0.31 -0.55 8.42 8.00 1s5xA1 LYS 61 HA 0.02 -0.02 0.42 -0.75 4.32 3.98 1s5xA1 LYS 61 HB2 0.01 0.16 0.13 -0.04 1.87 2.13 1s5xA1 LYS 61 HB3 0.02 -0.07 0.03 -0.04 1.79 1.73 1s5xA1 LYS 61 HG2 0.01 -0.14 0.06 -0.04 1.46 1.34 1s5xA1 LYS 61 HG3 -0.01 0.30 0.14 -0.04 1.46 1.86 1s5xA1 LYS 61 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.61 1s5xA1 LYS 61 HD3 -0.01 0.03 0.05 -0.04 1.68 1.71 1s5xA1 LYS 61 HE2 0.01 -0.00 0.00 -0.04 2.99 2.96 1s5xA1 LYS 61 HE3 0.01 -0.06 0.01 -0.04 2.99 2.91 1s5xA1 LYS 62 H -0.04 0.32 -0.12 -0.55 8.42 8.04 1s5xA1 LYS 62 HA 0.01 0.03 0.40 -0.75 4.32 4.01 1s5xA1 LYS 62 HB2 -0.13 0.12 0.17 -0.04 1.87 1.99 1s5xA1 LYS 62 HB3 0.03 -0.03 0.01 -0.04 1.79 1.76 1s5xA1 LYS 62 HG2 0.05 -0.03 0.02 -0.04 1.46 1.46 1s5xA1 LYS 62 HG3 0.06 0.10 0.06 -0.04 1.46 1.64 1s5xA1 LYS 62 HD2 0.14 -0.01 -0.00 -0.04 1.69 1.77 1s5xA1 LYS 62 HD3 0.12 -0.01 -0.01 -0.04 1.68 1.73 1s5xA1 LYS 62 HE2 0.29 0.01 -0.05 -0.04 2.99 3.19 1s5xA1 LYS 62 HE3 0.53 0.01 0.02 -0.04 2.99 3.50 1s5xA1 VAL 63 H -0.19 0.59 -0.13 -0.55 8.24 7.97 1s5xA1 VAL 63 HA -0.01 0.04 0.43 -0.75 4.13 3.84 1s5xA1 VAL 63 HB -0.04 0.11 0.14 -0.04 2.12 2.29 1s5xA1 VAL 63 HG13 0.05 -0.02 -0.13 -0.04 0.97 0.84 1s5xA1 VAL 63 HG23 -0.15 0.03 0.01 -0.04 0.95 0.79 1s5xA1 MET 64 H 0.03 0.57 -0.05 -0.55 8.47 8.47 1s5xA1 MET 64 HA 0.10 -0.01 0.47 -0.75 4.52 4.33 1s5xA1 MET 64 HB2 0.11 0.12 0.04 -0.04 2.15 2.38 1s5xA1 MET 64 HB3 0.26 -0.09 0.09 -0.04 2.03 2.25 1s5xA1 MET 64 HG2 0.07 0.09 0.16 -0.04 2.63 2.91 1s5xA1 MET 64 HG3 0.12 0.19 0.15 -0.04 2.56 2.98 1s5xA1 MET 64 HE3 0.33 -0.01 -0.00 -0.04 2.10 2.37 1s5xA1 GLY 65 H 0.04 0.36 -0.68 -0.55 8.43 7.60 1s5xA1 GLY 65 HA2 0.08 0.01 0.56 -0.51 4.01 4.15 1s5xA1 GLY 65 HA3 0.05 0.10 0.29 -0.51 4.01 3.95 1s5xA1 GLY 66 H 0.02 0.42 -0.23 -0.55 8.43 8.09 1s5xA1 GLY 66 HA2 -0.00 0.03 0.52 -0.51 4.01 4.05 1s5xA1 GLY 66 HA3 -0.00 0.08 0.35 -0.51 4.01 3.93 1s5xA1 ILE 67 H -0.01 0.33 -0.16 -0.55 8.25 7.86 1s5xA1 ILE 67 HA -0.08 0.03 0.36 -0.75 4.18 3.72 1s5xA1 ILE 67 HB -0.07 0.15 0.13 -0.04 1.89 2.06 1s5xA1 ILE 67 HG12 0.02 0.14 0.05 -0.04 1.49 1.66 1s5xA1 ILE 67 HG13 0.07 -0.01 -0.02 -0.04 1.21 1.20 1s5xA1 ILE 67 HG23 -0.18 -0.02 -0.12 -0.04 0.93 0.57 1s5xA1 ILE 67 HD13 -0.03 -0.01 -0.08 -0.04 0.88 0.71 1s5xA1 ALA 68 H -0.10 0.56 -0.16 -0.55 8.40 8.16 1s5xA1 ALA 68 HA -0.66 -0.01 0.36 -0.75 4.34 3.27 1s5xA1 ALA 68 HB3 0.14 0.03 0.10 -0.04 1.41 1.65 1s5xA1 LEU 69 H -0.06 0.47 -0.40 -0.55 8.37 7.84 1s5xA1 LEU 69 HA -0.03 0.00 0.43 -0.75 4.35 4.00 1s5xA1 LEU 69 HB2 -0.01 0.03 0.14 -0.04 1.64 1.76 1s5xA1 LEU 69 HB3 -0.03 0.18 0.19 -0.04 1.64 1.94 1s5xA1 LEU 69 HG -0.03 -0.03 -0.26 -0.04 1.64 1.28 1s5xA1 LEU 69 HD13 -0.01 -0.02 0.03 -0.04 0.93 0.89 1s5xA1 LEU 69 HD23 -0.01 0.02 0.04 -0.04 0.89 0.89 1s5xA1 ALA 70 H -0.07 0.60 -0.13 -0.55 8.40 8.26 1s5xA1 ALA 70 HA -0.03 -0.03 0.22 -0.75 4.34 3.75 1s5xA1 ALA 70 HB3 -0.06 0.02 0.04 -0.04 1.41 1.37 1s5xA1 VAL 71 H -0.16 0.64 -0.22 -0.55 8.24 7.94 1s5xA1 VAL 71 HA -0.19 -0.03 0.34 -0.75 4.13 3.50 1s5xA1 VAL 71 HB -0.58 0.14 0.12 -0.04 2.12 1.75 1s5xA1 VAL 71 HG13 -0.33 -0.02 -0.13 -0.04 0.97 0.45 1s5xA1 VAL 71 HG23 -0.95 0.02 -0.05 -0.04 0.95 -0.07 1s5xA1 SER 72 H -0.10 0.52 -0.22 -0.55 8.46 8.11 1s5xA1 SER 72 HA -0.05 0.02 0.51 -0.75 4.49 4.23 1s5xA1 SER 72 HB2 -0.01 -0.09 0.12 -0.04 3.95 3.93 1s5xA1 SER 72 HB3 -0.03 0.00 0.12 -0.04 3.93 3.98 1s5xA1 LYS 73 H -0.02 0.45 -0.33 -0.55 8.42 7.97 1s5xA1 LYS 73 HA -0.01 0.12 0.81 -0.75 4.32 4.48 1s5xA1 LYS 73 HB2 -0.02 0.03 0.01 -0.04 1.87 1.85 1s5xA1 LYS 73 HB3 -0.01 -0.06 0.15 -0.04 1.79 1.83 1s5xA1 LYS 73 HG2 -0.02 0.13 -0.12 -0.04 1.46 1.41 1s5xA1 LYS 73 HG3 -0.02 0.00 -0.01 -0.04 1.46 1.39 1s5xA1 LYS 73 HD2 -0.01 -0.06 0.01 -0.04 1.69 1.60 1s5xA1 LYS 73 HD3 -0.01 0.08 -0.12 -0.04 1.68 1.59 1s5xA1 LYS 73 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.91 1s5xA1 LYS 73 HE3 -0.01 0.02 0.00 -0.04 2.99 2.97 1s5xA1 ILE 74 H -0.00 0.36 -0.47 -0.55 8.25 7.59 1s5xA1 ILE 74 HA 0.09 0.03 0.30 -0.75 4.18 3.85 1s5xA1 ILE 74 HB 0.00 0.26 0.19 -0.04 1.89 2.30 1s5xA1 ILE 74 HG12 0.07 -0.07 0.04 -0.04 1.49 1.49 1s5xA1 ILE 74 HG13 0.28 -0.02 0.05 -0.04 1.21 1.48 1s5xA1 ILE 74 HG23 -0.02 -0.02 -0.08 -0.04 0.93 0.77 1s5xA1 ILE 74 HD13 -0.15 -0.02 0.02 -0.04 0.88 0.69 1s5xA1 ASP 75 H 0.00 0.12 -0.52 -0.55 8.40 7.46 1s5xA1 ASP 75 HA 0.01 0.10 0.52 -0.75 4.63 4.50 1s5xA1 ASP 75 HB2 -0.00 0.02 -0.01 -0.04 2.71 2.68 1s5xA1 ASP 75 HB3 0.00 -0.01 0.05 -0.04 2.70 2.70 1s5xA1 ASP 76 H 0.00 0.54 -0.34 -0.55 8.40 8.05 1s5xA1 ASP 76 HA -0.01 0.08 0.59 -0.75 4.63 4.55 1s5xA1 ASP 76 HB2 -0.00 0.12 -0.20 -0.04 2.71 2.59 1s5xA1 ASP 76 HB3 -0.01 0.00 0.13 -0.04 2.70 2.78 1s5xA1 LEU 77 H -0.02 0.21 0.01 -0.55 8.37 8.03 1s5xA1 LEU 77 HA -0.04 0.15 0.44 -0.75 4.35 4.14 1s5xA1 LEU 77 HB2 -0.07 -0.02 0.06 -0.04 1.64 1.57 1s5xA1 LEU 77 HB3 -0.11 0.02 -0.08 -0.04 1.64 1.43 1s5xA1 LEU 77 HG -0.00 0.06 -0.01 -0.04 1.64 1.64 1s5xA1 LEU 77 HD13 -0.16 -0.00 -0.16 -0.04 0.93 0.57 1s5xA1 LEU 77 HD23 -0.02 0.03 -0.16 -0.04 0.89 0.71 1s5xA1 LYS 78 H -0.04 0.10 -0.06 -0.55 8.42 7.87 1s5xA1 LYS 78 HA -0.05 0.11 0.33 -0.75 4.32 3.96 1s5xA1 LYS 78 HB2 -0.03 0.04 0.10 -0.04 1.87 1.93 1s5xA1 LYS 78 HB3 -0.02 -0.08 0.08 -0.04 1.79 1.73 1s5xA1 LYS 78 HG2 -0.02 0.01 -0.21 -0.04 1.46 1.20 1s5xA1 LYS 78 HG3 -0.02 0.06 0.01 -0.04 1.46 1.47 1s5xA1 LYS 78 HD2 -0.01 0.03 -0.00 -0.04 1.69 1.67 1s5xA1 LYS 78 HD3 -0.01 -0.03 -0.00 -0.04 1.68 1.59 1s5xA1 LYS 78 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.94 1s5xA1 LYS 78 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.88 1s5xA1 THR 79 H -0.02 0.06 -0.30 -0.55 8.28 7.47 1s5xA1 THR 79 HA -0.01 0.07 0.45 -0.75 4.39 4.14 1s5xA1 THR 79 HB -0.01 0.10 0.07 -0.04 4.32 4.44 1s5xA1 THR 79 HG23 -0.01 0.00 -0.07 -0.04 1.22 1.11 1s5xA1 GLY 80 H -0.02 0.49 -0.05 -0.55 8.43 8.30 1s5xA1 GLY 80 HA2 -0.01 0.01 0.40 -0.51 4.01 3.90 1s5xA1 GLY 80 HA3 -0.02 0.06 0.35 -0.51 4.01 3.89 1s5xA1 LEU 81 H -0.04 0.62 -0.29 -0.55 8.37 8.12 1s5xA1 LEU 81 HA -0.03 0.13 0.91 -0.75 4.35 4.60 1s5xA1 LEU 81 HB2 -0.09 0.11 -0.08 -0.04 1.64 1.53 1s5xA1 LEU 81 HB3 -0.09 -0.08 0.06 -0.04 1.64 1.48 1s5xA1 LEU 81 HG -0.08 0.00 -0.16 -0.04 1.64 1.37 1s5xA1 LEU 81 HD13 -0.16 -0.01 -0.05 -0.04 0.93 0.66 1s5xA1 LEU 81 HD23 -0.06 0.03 -0.12 -0.04 0.89 0.70 1s5xA1 MET 82 H -0.02 0.38 -0.23 -0.55 8.47 8.06 1s5xA1 MET 82 HA -0.02 0.10 0.42 -0.75 4.52 4.26 1s5xA1 MET 82 HB2 -0.01 0.16 0.23 -0.04 2.15 2.49 1s5xA1 MET 82 HB3 -0.01 -0.06 0.13 -0.04 2.03 2.05 1s5xA1 MET 82 HG2 0.00 -0.01 0.01 -0.04 2.63 2.59 1s5xA1 MET 82 HG3 0.00 -0.06 -0.09 -0.04 2.56 2.36 1s5xA1 MET 82 HE3 -0.01 -0.01 -0.06 -0.04 2.10 1.99 1s5xA1 GLU 83 H -0.00 0.21 -0.13 -0.55 8.60 8.13 1s5xA1 GLU 83 HA 0.01 0.06 0.46 -0.75 4.29 4.07 1s5xA1 GLU 83 HB2 0.01 0.04 0.07 -0.04 2.09 2.17 1s5xA1 GLU 83 HB3 0.02 0.02 -0.01 -0.04 1.99 1.97 1s5xA1 GLU 83 HG2 0.01 0.00 0.03 -0.04 2.34 2.34 1s5xA1 GLU 83 HG3 0.01 0.02 0.04 -0.04 2.34 2.37 1s5xA1 LEU 84 H 0.01 0.17 -0.24 -0.55 8.37 7.77 1s5xA1 LEU 84 HA 0.10 0.02 0.42 -0.75 4.35 4.13 1s5xA1 LEU 84 HB2 0.00 0.11 0.13 -0.04 1.64 1.84 1s5xA1 LEU 84 HB3 0.08 0.00 0.01 -0.04 1.64 1.69 1s5xA1 LEU 84 HG 0.04 -0.04 0.03 -0.04 1.64 1.64 1s5xA1 LEU 84 HD13 0.02 0.01 0.04 -0.04 0.93 0.95 1s5xA1 LEU 84 HD23 0.16 -0.00 0.02 -0.04 0.89 1.03 1s5xA1 SER 85 H -0.00 0.44 -0.33 -0.55 8.46 8.01 1s5xA1 SER 85 HA 0.02 0.09 0.53 -0.75 4.49 4.38 1s5xA1 SER 85 HB2 -0.05 0.09 0.14 -0.04 3.95 4.08 1s5xA1 SER 85 HB3 -0.04 0.18 0.26 -0.04 3.93 4.29 1s5xA1 GLU 86 H -0.03 0.55 0.10 -0.55 8.60 8.67 1s5xA1 GLU 86 HA -0.22 0.04 0.41 -0.75 4.29 3.77 1s5xA1 GLU 86 HB2 0.01 0.04 0.15 -0.04 2.09 2.25 1s5xA1 GLU 86 HB3 0.01 0.07 0.17 -0.04 1.99 2.19 1s5xA1 GLU 86 HG2 0.08 -0.02 -0.01 -0.04 2.34 2.35 1s5xA1 GLU 86 HG3 0.13 -0.05 -0.07 -0.04 2.34 2.30 1s5xA1 GLN 87 H -0.00 0.58 -0.25 -0.55 8.47 8.26 1s5xA1 GLN 87 HA -0.04 -0.04 0.41 -0.75 4.36 3.94 1s5xA1 GLN 87 HB2 -0.01 -0.00 0.10 -0.04 2.15 2.19 1s5xA1 GLN 87 HB3 -0.01 0.12 0.17 -0.04 2.02 2.26 1s5xA1 GLN 87 HG2 -0.29 0.03 -0.17 -0.04 2.40 1.93 1s5xA1 GLN 87 HG3 -0.10 -0.08 -0.01 -0.04 2.39 2.16 1s5xA1 GLN 87 HE21 0.01 -0.01 -0.03 -0.04 6.97 6.90 1s5xA1 GLN 87 HE22 -0.04 -0.00 -0.04 -0.04 7.69 7.57 1s5xA1 HIS 88 H 0.13 0.58 -0.05 -0.55 8.41 8.52 1s5xA1 HIS 88 HA 0.01 -0.04 0.48 -0.75 4.63 4.33 1s5xA1 HIS 88 HB2 0.19 0.16 0.18 -0.04 3.26 3.75 1s5xA1 HIS 88 HB3 0.28 -0.04 0.03 -0.04 3.20 3.42 1s5xA1 HIS 88 HD2 0.06 -0.02 -0.02 -0.04 6.97 6.95 1s5xA1 HIS 88 HE1 0.10 -0.05 -0.00 -0.04 7.75 7.75 1s5xA1 ALA 89 H -0.28 0.60 -0.15 -0.55 8.40 8.03 1s5xA1 ALA 89 HA -0.68 0.08 0.52 -0.75 4.34 3.51 1s5xA1 ALA 89 HB3 -1.35 0.00 -0.01 -0.04 1.41 0.01 1s5xA1 TYR 90 H -0.31 0.59 0.11 -0.55 8.29 8.13 1s5xA1 TYR 90 HA -0.08 0.24 0.93 -0.75 4.56 4.90 1s5xA1 TYR 90 HB2 -0.07 0.03 0.10 -0.04 3.06 3.08 1s5xA1 TYR 90 HB3 -0.05 -0.04 0.05 -0.04 2.98 2.89 1s5xA1 TYR 90 HD2 -0.07 0.02 -0.05 -0.04 7.15 7.00 1s5xA1 TYR 90 HE2 -0.07 -0.02 0.00 -0.04 6.85 6.73 1s5xA1 LYS 91 H -0.01 0.29 0.12 -0.55 8.42 8.27 1s5xA1 LYS 91 HA 0.01 0.14 0.76 -0.75 4.32 4.48 1s5xA1 LYS 91 HB2 0.00 -0.07 0.09 -0.04 1.87 1.85 1s5xA1 LYS 91 HB3 -0.04 0.12 0.23 -0.04 1.79 2.05 1s5xA1 LYS 91 HG2 -0.04 0.04 -0.12 -0.04 1.46 1.31 1s5xA1 LYS 91 HG3 -0.01 -0.04 0.02 -0.04 1.46 1.39 1s5xA1 LYS 91 HD2 -0.02 -0.04 0.00 -0.04 1.69 1.59 1s5xA1 LYS 91 HD3 -0.05 0.02 -0.06 -0.04 1.68 1.55 1s5xA1 LYS 91 HE2 -0.00 -0.03 -0.03 -0.04 2.99 2.89 1s5xA1 LYS 91 HE3 -0.02 0.02 -0.04 -0.04 2.99 2.91 1s5xA1 LEU 92 H -0.07 0.47 0.14 -0.55 8.37 8.36 1s5xA1 LEU 92 HA -0.07 0.14 0.67 -0.75 4.35 4.34 1s5xA1 LEU 92 HB2 -0.11 0.01 0.04 -0.04 1.64 1.53 1s5xA1 LEU 92 HB3 -0.12 -0.01 0.06 -0.04 1.64 1.53 1s5xA1 LEU 92 HG -0.16 0.08 -0.04 -0.04 1.64 1.48 1s5xA1 LEU 92 HD13 -0.45 -0.03 -0.10 -0.04 0.93 0.31 1s5xA1 LEU 92 HD23 -0.10 0.00 -0.09 -0.04 0.89 0.66 1s5xA1 ARG 93 H -0.03 0.00 -0.44 -0.55 8.46 7.45 1s5xA1 ARG 93 HA 0.02 0.26 0.31 -0.75 4.34 4.17 1s5xA1 ARG 93 HB2 0.04 0.05 -0.09 -0.04 1.90 1.86 1s5xA1 ARG 93 HB3 0.06 -0.09 0.11 -0.04 1.80 1.84 1s5xA1 ARG 93 HG2 0.04 0.18 -0.14 -0.04 1.67 1.71 1s5xA1 ARG 93 HG3 0.01 0.03 -0.45 -0.04 1.67 1.23 1s5xA1 ARG 93 HD2 0.02 -0.02 -0.03 -0.04 3.22 3.15 1s5xA1 ARG 93 HD3 0.03 -0.08 -0.03 -0.04 3.22 3.10 1s5xA1 VAL 94 H 0.04 0.51 -0.00 -0.55 8.24 8.24 1s5xA1 VAL 94 HA -0.42 0.07 0.60 -0.75 4.13 3.62 1s5xA1 VAL 94 HB 0.05 -0.03 0.04 -0.04 2.12 2.14 1s5xA1 VAL 94 HG13 -0.62 -0.00 -0.21 -0.04 0.97 0.10 1s5xA1 VAL 94 HG23 -0.30 -0.01 -0.06 -0.04 0.95 0.53 1s5xA1 ASP 95 H -0.05 0.12 0.16 -0.55 8.40 8.09 1s5xA1 ASP 95 HA -0.01 0.16 0.43 -0.75 4.63 4.45 1s5xA1 ASP 95 HB2 0.09 0.11 0.16 -0.04 2.71 3.02 1s5xA1 ASP 95 HB3 -0.03 -0.09 0.12 -0.04 2.70 2.67 1s5xA1 PRO 96 HA -0.77 0.08 0.39 -0.51 4.44 3.64 1s5xA1 PRO 96 HB2 -0.32 -0.01 0.03 -0.04 2.28 1.94 1s5xA1 PRO 96 HB3 -1.18 0.12 0.12 -0.04 2.02 1.03 1s5xA1 PRO 96 HG2 -0.20 -0.04 0.05 -0.04 2.03 1.79 1s5xA1 PRO 96 HG3 -0.30 0.10 0.07 -0.04 2.03 1.85 1s5xA1 PRO 96 HD2 -0.11 0.04 0.24 -0.04 3.68 3.81 1s5xA1 PRO 96 HD3 -0.17 0.31 0.23 -0.04 3.65 3.97 1s5xA1 ALA 97 H -0.20 0.15 -0.29 -0.55 8.40 7.51 1s5xA1 ALA 97 HA -0.11 0.08 0.40 -0.75 4.34 3.95 1s5xA1 ALA 97 HB3 -0.08 0.02 0.03 -0.04 1.41 1.33 1s5xA1 ASN 98 H -0.37 0.41 -0.42 -0.55 8.53 7.60 1s5xA1 ASN 98 HA -0.18 0.07 0.55 -0.75 4.76 4.44 1s5xA1 ASN 98 HB2 -0.42 0.16 -0.01 -0.04 2.88 2.56 1s5xA1 ASN 98 HB3 -0.18 -0.05 0.05 -0.04 2.79 2.57 1s5xA1 ASN 98 HD21 0.05 -0.01 -0.01 -0.04 7.03 7.02 1s5xA1 ASN 98 HD22 -0.27 0.19 0.05 -0.04 7.74 7.67 1s5xA1 PHE 99 H -0.48 0.43 -0.24 -0.55 8.34 7.51 1s5xA1 PHE 99 HA -0.10 0.05 0.36 -0.75 4.62 4.17 1s5xA1 PHE 99 HB2 -0.13 0.08 0.09 -0.04 3.15 3.14 1s5xA1 PHE 99 HB3 -0.12 -0.04 0.00 -0.04 3.06 2.86 1s5xA1 PHE 99 HD2 -0.19 0.02 0.02 -0.04 7.28 7.09 1s5xA1 PHE 99 HE2 -0.40 0.01 -0.09 -0.04 7.38 6.86 1s5xA1 PHE 99 HZ -0.02 0.05 -0.10 -0.04 7.32 7.20 1s5xA1 LYS 100 H 0.00 0.26 -0.21 -0.55 8.42 7.91 1s5xA1 LYS 100 HA 0.02 0.06 0.42 -0.75 4.32 4.06 1s5xA1 LYS 100 HB2 -0.01 -0.01 0.02 -0.04 1.87 1.84 1s5xA1 LYS 100 HB3 -0.00 0.02 0.06 -0.04 1.79 1.82 1s5xA1 LYS 100 HG2 -0.06 0.20 0.08 -0.04 1.46 1.64 1s5xA1 LYS 100 HG3 -0.07 -0.01 -0.11 -0.04 1.46 1.23 1s5xA1 LYS 100 HD2 -0.03 -0.03 -0.03 -0.04 1.69 1.57 1s5xA1 LYS 100 HD3 -0.03 -0.00 0.01 -0.04 1.68 1.62 1s5xA1 LYS 100 HE2 -0.05 -0.02 -0.02 -0.04 2.99 2.86 1s5xA1 LYS 100 HE3 -0.03 -0.02 -0.00 -0.04 2.99 2.89 1s5xA1 ILE 101 H -0.12 0.20 -0.32 -0.55 8.25 7.47 1s5xA1 ILE 101 HA -0.21 0.04 0.39 -0.75 4.18 3.65 1s5xA1 ILE 101 HB -0.24 0.16 0.17 -0.04 1.89 1.93 1s5xA1 ILE 101 HG12 -0.44 -0.01 0.01 -0.04 1.49 1.00 1s5xA1 ILE 101 HG13 -0.21 0.05 0.05 -0.04 1.21 1.07 1s5xA1 ILE 101 HG23 -1.01 -0.00 -0.12 -0.04 0.93 -0.24 1s5xA1 ILE 101 HD13 -0.25 -0.00 -0.03 -0.04 0.88 0.55 1s5xA1 LEU 102 H -0.05 0.54 -0.05 -0.55 8.37 8.26 1s5xA1 LEU 102 HA 0.03 0.02 0.40 -0.75 4.35 4.03 1s5xA1 LEU 102 HB2 0.04 0.03 0.06 -0.04 1.64 1.74 1s5xA1 LEU 102 HB3 0.06 0.12 0.07 -0.04 1.64 1.85 1s5xA1 LEU 102 HG 0.06 -0.03 -0.22 -0.04 1.64 1.41 1s5xA1 LEU 102 HD13 0.07 -0.02 -0.06 -0.04 0.93 0.88 1s5xA1 LEU 102 HD23 0.11 0.01 -0.06 -0.04 0.89 0.90 1s5xA1 ASN 103 H 0.03 0.46 -0.31 -0.55 8.53 8.17 1s5xA1 ASN 103 HA 0.04 -0.01 0.35 -0.75 4.76 4.39 1s5xA1 ASN 103 HB2 0.05 0.12 0.13 -0.04 2.88 3.14 1s5xA1 ASN 103 HB3 0.06 -0.06 -0.07 -0.04 2.79 2.68 1s5xA1 ASN 103 HD21 -0.06 0.08 -0.02 -0.04 7.03 6.99 1s5xA1 ASN 103 HD22 0.00 -0.06 -0.16 -0.04 7.74 7.48 1s5xA1 HIS 104 H 0.13 0.57 -0.19 -0.55 8.41 8.37 1s5xA1 HIS 104 HA 0.05 -0.01 0.44 -0.75 4.63 4.36 1s5xA1 HIS 104 HB2 0.04 0.00 0.10 -0.04 3.26 3.36 1s5xA1 HIS 104 HB3 0.01 0.17 0.18 -0.04 3.20 3.52 1s5xA1 HIS 104 HD2 0.23 0.03 -0.09 -0.04 6.97 7.09 1s5xA1 HIS 104 HE1 0.09 -0.00 -0.03 -0.04 7.75 7.76 1s5xA1 CYS 105 H 0.05 0.49 -0.19 -0.55 8.50 8.29 1s5xA1 CYS 105 HA -0.10 0.01 0.41 -0.75 4.58 4.14 1s5xA1 CYS 105 HB2 0.05 0.11 0.14 -0.04 2.97 3.23 1s5xA1 CYS 105 HB3 0.04 -0.04 0.08 -0.04 2.97 3.01 1s5xA1 ILE 106 H 0.00 0.60 -0.19 -0.55 8.25 8.11 1s5xA1 ILE 106 HA -0.01 0.00 0.46 -0.75 4.18 3.88 1s5xA1 ILE 106 HB 0.03 0.18 0.15 -0.04 1.89 2.21 1s5xA1 ILE 106 HG12 0.05 -0.05 -0.02 -0.04 1.49 1.42 1s5xA1 ILE 106 HG13 0.04 0.14 0.03 -0.04 1.21 1.37 1s5xA1 ILE 106 HG23 0.04 -0.03 -0.16 -0.04 0.93 0.74 1s5xA1 ILE 106 HD13 0.05 -0.02 -0.10 -0.04 0.88 0.77 1s5xA1 LEU 107 H -0.05 0.53 -0.19 -0.55 8.37 8.11 1s5xA1 LEU 107 HA -0.25 -0.02 0.35 -0.75 4.35 3.68 1s5xA1 LEU 107 HB2 -0.04 0.16 0.15 -0.04 1.64 1.86 1s5xA1 LEU 107 HB3 -0.07 -0.05 -0.03 -0.04 1.64 1.46 1s5xA1 LEU 107 HG 0.06 0.19 0.01 -0.04 1.64 1.87 1s5xA1 LEU 107 HD13 0.20 -0.02 -0.05 -0.04 0.93 1.02 1s5xA1 LEU 107 HD23 0.15 -0.03 -0.08 -0.04 0.89 0.90 1s5xA1 VAL 108 H -0.20 0.49 -0.20 -0.55 8.24 7.79 1s5xA1 VAL 108 HA -0.11 0.02 0.40 -0.75 4.13 3.69 1s5xA1 VAL 108 HB -0.15 0.09 0.17 -0.04 2.12 2.20 1s5xA1 VAL 108 HG13 -0.05 -0.01 -0.16 -0.04 0.97 0.71 1s5xA1 VAL 108 HG23 -0.29 0.02 0.01 -0.04 0.95 0.65 1s5xA1 VAL 109 H -0.09 0.71 -0.08 -0.55 8.24 8.23 1s5xA1 VAL 109 HA -0.05 -0.01 0.38 -0.75 4.13 3.70 1s5xA1 VAL 109 HB -0.03 0.09 0.21 -0.04 2.12 2.35 1s5xA1 VAL 109 HG13 -0.00 -0.01 -0.08 -0.04 0.97 0.84 1s5xA1 VAL 109 HG23 -0.01 0.08 -0.04 -0.04 0.95 0.93 1s5xA1 ILE 110 H -0.13 0.80 -0.05 -0.55 8.25 8.31 1s5xA1 ILE 110 HA 0.08 -0.05 0.33 -0.75 4.18 3.79 1s5xA1 ILE 110 HB -0.53 0.12 0.08 -0.04 1.89 1.52 1s5xA1 ILE 110 HG12 -0.01 -0.07 -0.01 -0.04 1.49 1.36 1s5xA1 ILE 110 HG13 -0.06 0.17 0.06 -0.04 1.21 1.34 1s5xA1 ILE 110 HG23 -0.30 -0.02 -0.13 -0.04 0.93 0.44 1s5xA1 ILE 110 HD13 -0.02 -0.03 -0.10 -0.04 0.88 0.70 1s5xA1 SER 111 H -0.25 0.44 -0.49 -0.55 8.46 7.61 1s5xA1 SER 111 HA -0.03 0.02 0.36 -0.75 4.49 4.10 1s5xA1 SER 111 HB2 -0.10 0.01 0.08 -0.04 3.95 3.91 1s5xA1 SER 111 HB3 -0.06 0.11 0.14 -0.04 3.93 4.09 1s5xA1 THR 112 H -0.06 0.49 -0.06 -0.55 8.28 8.11 1s5xA1 THR 112 HA -0.02 0.04 0.52 -0.75 4.39 4.18 1s5xA1 THR 112 HB -0.04 -0.07 0.05 -0.04 4.32 4.21 1s5xA1 THR 112 HG23 -0.03 0.06 0.02 -0.04 1.22 1.23 1s5xA1 MET 113 H -0.07 0.45 -0.15 -0.55 8.47 8.15 1s5xA1 MET 113 HA -0.25 0.10 0.67 -0.75 4.52 4.28 1s5xA1 MET 113 HB2 -0.14 0.04 0.05 -0.04 2.15 2.06 1s5xA1 MET 113 HB3 -0.80 -0.06 -0.01 -0.04 2.03 1.12 1s5xA1 MET 113 HG2 -0.18 -0.02 -0.03 -0.04 2.63 2.36 1s5xA1 MET 113 HG3 -0.10 0.05 -0.03 -0.04 2.56 2.43 1s5xA1 MET 113 HE3 -0.04 0.00 -0.16 -0.04 2.10 1.87 1s5xA1 PHE 114 H 0.09 0.64 -0.11 -0.55 8.34 8.41 1s5xA1 PHE 114 HA -0.01 0.18 0.93 -0.75 4.62 4.96 1s5xA1 PHE 114 HB2 -0.00 0.07 0.18 -0.04 3.15 3.35 1s5xA1 PHE 114 HB3 0.01 -0.18 0.15 -0.04 3.06 3.00 1s5xA1 PHE 114 HD2 -0.05 0.05 0.00 -0.04 7.28 7.23 1s5xA1 PHE 114 HE2 -0.08 0.01 -0.04 -0.04 7.38 7.24 1s5xA1 PHE 114 HZ -0.10 -0.04 0.02 -0.04 7.32 7.15 1s5xA1 PRO 115 HA 0.13 0.13 0.44 -0.51 4.44 4.64 1s5xA1 PRO 115 HB2 0.05 -0.04 -0.02 -0.04 2.28 2.24 1s5xA1 PRO 115 HB3 0.04 0.16 0.11 -0.04 2.02 2.29 1s5xA1 PRO 115 HG2 0.03 -0.11 0.03 -0.04 2.03 1.94 1s5xA1 PRO 115 HG3 0.00 0.07 0.02 -0.04 2.03 2.08 1s5xA1 PRO 115 HD2 -0.03 0.16 -0.15 -0.04 3.68 3.62 1s5xA1 PRO 115 HD3 -0.03 0.34 -0.38 -0.04 3.65 3.54 1s5xA1 LYS 116 H 0.09 0.10 -0.27 -0.55 8.42 7.79 1s5xA1 LYS 116 HA 0.06 0.11 0.42 -0.75 4.32 4.16 1s5xA1 LYS 116 HB2 0.05 0.01 0.04 -0.04 1.87 1.93 1s5xA1 LYS 116 HB3 0.08 -0.02 0.05 -0.04 1.79 1.86 1s5xA1 LYS 116 HG2 0.04 0.00 0.01 -0.04 1.46 1.47 1s5xA1 LYS 116 HG3 0.04 -0.01 -0.01 -0.04 1.46 1.43 1s5xA1 LYS 116 HD2 0.06 -0.01 -0.13 -0.04 1.69 1.57 1s5xA1 LYS 116 HD3 0.05 0.01 -0.43 -0.04 1.68 1.27 1s5xA1 LYS 116 HE2 0.03 0.00 -0.03 -0.04 2.99 2.95 1s5xA1 LYS 116 HE3 0.03 -0.00 -0.06 -0.04 2.99 2.92 1s5xA1 GLU 117 H 0.17 0.08 -0.20 -0.55 8.60 8.10 1s5xA1 GLU 117 HA 0.07 0.08 0.49 -0.75 4.29 4.17 1s5xA1 GLU 117 HB2 0.12 0.08 0.08 -0.04 2.09 2.33 1s5xA1 GLU 117 HB3 0.03 -0.04 -0.00 -0.04 1.99 1.94 1s5xA1 GLU 117 HG2 -0.01 0.03 0.00 -0.04 2.34 2.32 1s5xA1 GLU 117 HG3 0.04 0.00 0.00 -0.04 2.34 2.34 1s5xA1 PHE 118 H 0.28 0.57 -0.13 -0.55 8.34 8.50 1s5xA1 PHE 118 HA 0.03 -0.02 0.49 -0.75 4.62 4.37 1s5xA1 PHE 118 HB2 0.06 0.08 0.01 -0.04 3.15 3.26 1s5xA1 PHE 118 HB3 0.04 0.06 0.14 -0.04 3.06 3.26 1s5xA1 PHE 118 HD2 -0.01 0.00 -0.06 -0.04 7.28 7.16 1s5xA1 PHE 118 HE2 -0.26 -0.02 -0.09 -0.04 7.38 6.97 1s5xA1 PHE 118 HZ -0.36 -0.03 -0.02 -0.04 7.32 6.86 1s5xA1 THR 119 H -0.02 0.44 0.12 -0.55 8.28 8.27 1s5xA1 THR 119 HA -0.02 0.22 0.41 -0.75 4.39 4.24 1s5xA1 THR 119 HB -0.03 -0.03 0.18 -0.04 4.32 4.40 1s5xA1 THR 119 HG23 0.01 0.08 0.03 -0.04 1.22 1.30 1s5xA1 PRO 120 HA -0.10 0.13 0.55 -0.51 4.44 4.51 1s5xA1 PRO 120 HB2 -0.06 0.02 0.03 -0.04 2.28 2.23 1s5xA1 PRO 120 HB3 -0.05 0.08 0.12 -0.04 2.02 2.14 1s5xA1 PRO 120 HG2 -0.03 -0.01 0.14 -0.04 2.03 2.09 1s5xA1 PRO 120 HG3 -0.02 0.10 0.10 -0.04 2.03 2.17 1s5xA1 PRO 120 HD2 -0.02 0.12 0.25 -0.04 3.68 3.99 1s5xA1 PRO 120 HD3 -0.01 0.24 0.14 -0.04 3.65 3.97 1s5xA1 GLU 121 H -0.05 0.18 -0.11 -0.55 8.60 8.06 1s5xA1 GLU 121 HA -0.04 0.08 0.39 -0.75 4.29 3.96 1s5xA1 GLU 121 HB2 -0.03 0.03 0.02 -0.04 2.09 2.07 1s5xA1 GLU 121 HB3 -0.02 0.02 0.04 -0.04 1.99 1.99 1s5xA1 GLU 121 HG2 -0.02 0.05 0.03 -0.04 2.34 2.36 1s5xA1 GLU 121 HG3 -0.03 0.02 0.03 -0.04 2.34 2.32 1s5xA1 ALA 122 H -0.09 0.14 -0.39 -0.55 8.40 7.51 1s5xA1 ALA 122 HA -0.01 0.06 0.51 -0.75 4.34 4.15 1s5xA1 ALA 122 HB3 -0.03 0.04 0.09 -0.04 1.41 1.46 1s5xA1 HIS 123 H -0.25 0.55 -0.16 -0.55 8.41 8.00 1s5xA1 HIS 123 HA -0.33 0.01 0.39 -0.75 4.63 3.95 1s5xA1 HIS 123 HB2 -0.98 0.18 0.02 -0.04 3.26 2.43 1s5xA1 HIS 123 HB3 -0.28 0.08 0.20 -0.04 3.20 3.16 1s5xA1 HIS 123 HD2 -0.09 0.04 -0.04 -0.04 6.97 6.83 1s5xA1 HIS 123 HE1 0.15 -0.01 -0.06 -0.04 7.75 7.79 1s5xA1 VAL 124 H -0.06 0.55 -0.13 -0.55 8.24 8.05 1s5xA1 VAL 124 HA -0.01 0.04 0.31 -0.75 4.13 3.72 1s5xA1 VAL 124 HB -0.09 0.03 0.09 -0.04 2.12 2.11 1s5xA1 VAL 124 HG13 -0.03 0.02 0.06 -0.04 0.97 0.98 1s5xA1 VAL 124 HG23 -0.02 -0.01 -0.06 -0.04 0.95 0.82 1s5xA1 SER 125 H 0.02 0.33 -0.26 -0.55 8.46 8.01 1s5xA1 SER 125 HA 0.05 0.03 0.49 -0.75 4.49 4.31 1s5xA1 SER 125 HB2 0.03 0.11 0.12 -0.04 3.95 4.17 1s5xA1 SER 125 HB3 0.03 -0.00 0.13 -0.04 3.93 4.05 1s5xA1 LEU 126 H 0.13 0.62 -0.10 -0.55 8.37 8.47 1s5xA1 LEU 126 HA 0.20 -0.00 0.41 -0.75 4.35 4.20 1s5xA1 LEU 126 HB2 0.23 0.04 0.08 -0.04 1.64 1.94 1s5xA1 LEU 126 HB3 0.33 0.09 0.11 -0.04 1.64 2.13 1s5xA1 LEU 126 HG 0.26 -0.03 -0.19 -0.04 1.64 1.63 1s5xA1 LEU 126 HD13 0.25 -0.02 0.02 -0.04 0.93 1.13 1s5xA1 LEU 126 HD23 0.23 0.00 -0.08 -0.04 0.89 1.01 1s5xA1 ASP 127 H 0.22 0.74 -0.13 -0.55 8.40 8.69 1s5xA1 ASP 127 HA 0.18 -0.01 0.38 -0.75 4.63 4.42 1s5xA1 ASP 127 HB2 0.33 0.06 0.07 -0.04 2.71 3.13 1s5xA1 ASP 127 HB3 0.13 0.10 0.10 -0.04 2.70 3.00 1s5xA1 LYS 128 H 0.11 0.53 -0.19 -0.55 8.42 8.31 1s5xA1 LYS 128 HA 0.05 0.02 0.42 -0.75 4.32 4.05 1s5xA1 LYS 128 HB2 0.08 0.08 0.19 -0.04 1.87 2.17 1s5xA1 LYS 128 HB3 0.05 -0.01 -0.00 -0.04 1.79 1.79 1s5xA1 LYS 128 HG2 0.03 -0.02 0.04 -0.04 1.46 1.46 1s5xA1 LYS 128 HG3 0.04 0.18 0.10 -0.04 1.46 1.74 1s5xA1 LYS 128 HD2 0.01 -0.05 -0.01 -0.04 1.69 1.60 1s5xA1 LYS 128 HD3 0.03 -0.10 0.02 -0.04 1.68 1.59 1s5xA1 LYS 128 HE2 0.03 0.06 0.02 -0.04 2.99 3.05 1s5xA1 LYS 128 HE3 0.01 0.01 0.03 -0.04 2.99 3.00 1s5xA1 PHE 129 H 0.23 0.53 -0.23 -0.55 8.34 8.31 1s5xA1 PHE 129 HA -0.02 -0.01 0.45 -0.75 4.62 4.29 1s5xA1 PHE 129 HB2 -0.00 -0.00 0.10 -0.04 3.15 3.20 1s5xA1 PHE 129 HB3 0.02 0.15 0.27 -0.04 3.06 3.46 1s5xA1 PHE 129 HD2 -0.03 0.02 -0.02 -0.04 7.28 7.20 1s5xA1 PHE 129 HE2 -0.14 0.04 -0.17 -0.04 7.38 7.08 1s5xA1 PHE 129 HZ -0.23 0.03 -0.20 -0.04 7.32 6.88 1s5xA1 LEU 130 H 0.13 0.89 0.06 -0.55 8.37 8.91 1s5xA1 LEU 130 HA -0.34 -0.02 0.41 -0.75 4.35 3.65 1s5xA1 LEU 130 HB2 0.06 0.09 0.09 -0.04 1.64 1.83 1s5xA1 LEU 130 HB3 -0.02 -0.07 0.04 -0.04 1.64 1.55 1s5xA1 LEU 130 HG 0.22 0.18 0.04 -0.04 1.64 2.04 1s5xA1 LEU 130 HD13 0.10 -0.02 -0.05 -0.04 0.93 0.92 1s5xA1 LEU 130 HD23 -0.03 -0.02 -0.04 -0.04 0.89 0.75 1s5xA1 SER 131 H -0.02 0.53 -0.36 -0.55 8.46 8.06 1s5xA1 SER 131 HA -0.04 -0.01 0.45 -0.75 4.49 4.13 1s5xA1 SER 131 HB2 -0.01 0.16 0.10 -0.04 3.95 4.15 1s5xA1 SER 131 HB3 -0.02 -0.06 0.02 -0.04 3.93 3.82 1s5xA1 GLY 132 H -0.10 0.48 -0.22 -0.55 8.43 8.05 1s5xA1 GLY 132 HA2 -0.09 -0.01 0.42 -0.51 4.01 3.82 1s5xA1 GLY 132 HA3 -0.12 0.07 0.33 -0.51 4.01 3.78 1s5xA1 VAL 133 H -0.35 0.50 -0.18 -0.55 8.24 7.65 1s5xA1 VAL 133 HA -0.28 -0.01 0.37 -0.75 4.13 3.46 1s5xA1 VAL 133 HB -0.35 0.11 0.12 -0.04 2.12 1.96 1s5xA1 VAL 133 HG13 -0.25 -0.01 -0.17 -0.04 0.97 0.49 1s5xA1 VAL 133 HG23 -0.67 0.02 -0.05 -0.04 0.95 0.20 1s5xA1 ALA 134 H -0.18 0.57 -0.16 -0.55 8.40 8.09 1s5xA1 ALA 134 HA -0.34 -0.01 0.37 -0.75 4.34 3.60 1s5xA1 ALA 134 HB3 -0.04 0.02 0.04 -0.04 1.41 1.38 1s5xA1 LEU 135 H -0.12 0.72 -0.10 -0.55 8.37 8.33 1s5xA1 LEU 135 HA -0.08 -0.00 0.39 -0.75 4.35 3.90 1s5xA1 LEU 135 HB2 -0.08 0.16 0.18 -0.04 1.64 1.86 1s5xA1 LEU 135 HB3 -0.07 -0.03 -0.04 -0.04 1.64 1.46 1s5xA1 LEU 135 HG -0.04 -0.03 -0.01 -0.04 1.64 1.53 1s5xA1 LEU 135 HD13 -0.03 -0.01 -0.00 -0.04 0.93 0.84 1s5xA1 LEU 135 HD23 -0.04 -0.00 -0.04 -0.04 0.89 0.77 1s5xA1 ALA 136 H -0.15 0.68 -0.17 -0.55 8.40 8.21 1s5xA1 ALA 136 HA -0.08 -0.04 0.35 -0.75 4.34 3.81 1s5xA1 ALA 136 HB3 -0.13 0.00 -0.09 -0.04 1.41 1.16 1s5xA1 LEU 137 H -0.31 0.66 -0.12 -0.55 8.37 8.06 1s5xA1 LEU 137 HA -0.21 0.01 0.44 -0.75 4.35 3.85 1s5xA1 LEU 137 HB2 -1.03 0.08 0.12 -0.04 1.64 0.77 1s5xA1 LEU 137 HB3 -1.07 -0.05 0.00 -0.04 1.64 0.49 1s5xA1 LEU 137 HG -0.37 0.10 0.01 -0.04 1.64 1.34 1s5xA1 LEU 137 HD13 -0.57 -0.03 -0.08 -0.04 0.93 0.21 1s5xA1 LEU 137 HD23 -0.21 0.01 -0.12 -0.04 0.89 0.53 1s5xA1 ALA 138 H -0.19 0.51 -0.25 -0.55 8.40 7.93 1s5xA1 ALA 138 HA 0.09 0.05 0.51 -0.75 4.34 4.24 1s5xA1 ALA 138 HB3 -0.05 -0.00 0.09 -0.04 1.41 1.40 1s5xA1 GLU 139 H -0.02 0.35 -0.48 -0.55 8.60 7.91 1s5xA1 GLU 139 HA 0.02 -0.00 0.32 -0.75 4.29 3.88 1s5xA1 GLU 139 HB2 -0.03 0.05 0.19 -0.04 2.09 2.27 1s5xA1 GLU 139 HB3 -0.02 0.06 0.13 -0.04 1.99 2.12 1s5xA1 GLU 139 HG2 -0.01 -0.04 0.00 -0.04 2.34 2.25 1s5xA1 GLU 139 HG3 0.00 -0.01 -0.21 -0.04 2.34 2.09 1s5xA1 ARG 140 H 0.02 0.19 -0.23 -0.55 8.46 7.88 1s5xA1 ARG 140 HA 0.01 0.18 0.65 -0.75 4.34 4.42 1s5xA1 ARG 140 HB2 -0.24 0.04 -0.15 -0.04 1.90 1.51 1s5xA1 ARG 140 HB3 -0.10 -0.01 0.11 -0.04 1.80 1.76 1s5xA1 ARG 140 HG2 -0.03 -0.02 -0.03 -0.04 1.67 1.55 1s5xA1 ARG 140 HG3 -0.03 -0.03 0.02 -0.04 1.67 1.59 1s5xA1 ARG 140 HD2 0.03 0.08 -0.06 -0.04 3.22 3.23 1s5xA1 ARG 140 HD3 0.01 -0.02 -0.07 -0.04 3.22 3.10 1s5xA1 TYR 141 H 0.23 0.50 -0.34 -0.55 8.29 8.13 1s5xA1 TYR 141 HA -0.10 0.06 0.48 -0.75 4.56 4.25 1s5xA1 TYR 141 HB2 -0.00 0.21 0.15 -0.04 3.06 3.38 1s5xA1 TYR 141 HB3 0.00 -0.08 0.01 -0.04 2.98 2.88 1s5xA1 TYR 141 HD2 -0.01 0.01 0.05 -0.04 7.15 7.15 1s5xA1 TYR 141 HE2 0.05 0.16 -0.01 -0.04 6.85 7.01 1s5xA1 ARG 142 H 0.11 0.33 -0.21 -0.55 8.46 8.14 1s5xA1 ARG 142 HA 0.10 0.18 0.35 -0.75 4.34 4.22 1s5xA1 ARG 142 HB2 0.06 -0.03 0.05 -0.04 1.90 1.94 1s5xA1 ARG 142 HB3 0.10 0.12 -0.17 -0.04 1.80 1.81 1s5xA1 ARG 142 HG2 0.09 -0.01 -0.13 -0.04 1.67 1.58 1s5xA1 ARG 142 HG3 0.06 0.01 -0.00 -0.04 1.67 1.69 1s5xA1 ARG 142 HD2 0.04 -0.01 -0.02 -0.04 3.22 3.19 1s5xA1 ARG 142 HD3 0.05 0.01 -0.05 -0.04 3.22 3.18