============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. TYR 6 0.840 21.370 27.230 6.301 -99.200 -91.000 PHE 13 1.000 13.344 21.090 14.113 -99.200 -91.000 HIS 20 0.900 5.480 23.314 20.585 -99.200 -91.000 HIS 23 0.900 2.094 18.239 21.535 -99.200 -91.000 PHE 28 1.000 8.696 20.284 10.747 -99.200 -91.000 TRP 41 1.040 15.852 20.284 11.143 -99.200 -91.000 TRP6 41 1.020 15.973 22.634 10.888 -99.200 -91.000 TYR 51 0.840 22.527 22.297 6.775 -99.200 -91.000 HIS 60 0.900 13.372 25.601 -12.078 -99.200 -91.000 TYR 62 0.840 12.745 27.262 -1.861 -99.200 -91.000 PHE 67 1.000 16.687 29.768 6.896 -99.200 -91.000 HIS 71 0.900 18.457 35.611 -5.796 -99.200 -91.000 PHE 78 1.000 16.533 21.032 -4.593 -99.200 -91.000 PHE 81 1.000 8.624 18.581 -10.193 -99.200 -91.000 HIS 90 0.900 6.051 2.699 -4.912 -99.200 -91.000 TYR 95 0.840 17.017 16.159 -6.196 -99.200 -91.000 HIS 97 0.900 24.145 23.729 -4.531 -99.200 -91.000 HIS 98 0.900 30.660 17.038 -2.366 -99.200 -91.000 PHE 105 1.000 21.720 16.435 1.100 -99.200 -91.000 TYR 111 0.840 25.808 8.458 5.962 -99.200 -91.000 PHE 116 1.000 29.991 9.814 8.427 -99.200 -91.000 TYR 117 0.840 26.009 1.680 7.399 -99.200 -91.000 HIS 120 0.900 28.561 9.347 11.835 -99.200 -91.000 PHE 125 1.000 12.064 14.075 6.271 -99.200 -91.000 TYR 129 0.840 1.416 15.726 6.795 -99.200 -91.000 TYR 132 0.840 8.031 10.134 8.831 -99.200 -91.000 PHE 137 1.000 18.525 0.736 1.407 -99.200 -91.000 TYR 140 0.840 24.291 4.463 -5.589 -99.200 -91.000 TYR 148 0.840 20.702 9.460 -8.450 -99.200 -91.000 PHE 153 1.000 10.537 2.488 -8.103 -99.200 -91.000 TYR 159 0.840 10.040 0.042 -3.956 -99.200 -91.000 PHE 162 1.000 15.296 2.952 -7.813 -99.200 -91.000 TYR 194 0.840 20.817 25.755 -17.959 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ng5A1 GLN 5 HA 0.04 -0.07 0.19 -0.75 4.36 3.76 1ng5A1 GLN 5 HB2 0.03 -0.09 0.13 -0.04 2.15 2.19 1ng5A1 GLN 5 HB3 0.02 0.07 0.08 -0.04 2.02 2.15 1ng5A1 GLN 5 HG2 0.01 0.05 0.01 -0.04 2.40 2.42 1ng5A1 GLN 5 HG3 0.00 -0.03 -0.02 -0.04 2.39 2.30 1ng5A1 GLN 5 HE21 0.02 0.06 -0.01 -0.04 6.97 6.99 1ng5A1 GLN 5 HE22 0.01 -0.04 -0.01 -0.04 7.69 7.62 1ng5A1 GLU 6 H 0.04 0.23 0.13 -0.55 8.60 8.45 1ng5A1 GLU 6 HA -0.03 0.12 0.48 -0.75 4.29 4.11 1ng5A1 GLU 6 HB2 0.03 0.08 0.13 -0.04 2.09 2.28 1ng5A1 GLU 6 HB3 0.09 -0.03 0.10 -0.04 1.99 2.11 1ng5A1 GLU 6 HG2 0.20 -0.01 -0.08 -0.04 2.34 2.41 1ng5A1 GLU 6 HG3 -0.02 0.02 0.04 -0.04 2.34 2.34 1ng5A1 ARG 7 H 0.10 0.12 -0.05 -0.55 8.46 8.08 1ng5A1 ARG 7 HA 0.28 0.11 0.46 -0.75 4.34 4.44 1ng5A1 ARG 7 HB2 0.10 -0.05 0.11 -0.04 1.90 2.02 1ng5A1 ARG 7 HB3 0.12 0.08 -0.04 -0.04 1.80 1.93 1ng5A1 ARG 7 HG2 0.15 0.05 0.04 -0.04 1.67 1.87 1ng5A1 ARG 7 HG3 0.12 -0.07 0.05 -0.04 1.67 1.74 1ng5A1 ARG 7 HD2 0.08 0.06 0.01 -0.04 3.22 3.34 1ng5A1 ARG 7 HD3 0.07 -0.01 0.03 -0.04 3.22 3.27 1ng5A1 ALA 8 H 0.08 0.09 -0.18 -0.55 8.40 7.84 1ng5A1 ALA 8 HA 0.09 0.07 0.38 -0.75 4.34 4.13 1ng5A1 ALA 8 HB3 0.05 0.05 0.06 -0.04 1.41 1.54 1ng5A1 ASN 9 H 0.06 0.40 -0.41 -0.55 8.53 8.04 1ng5A1 ASN 9 HA 0.09 0.03 0.41 -0.75 4.76 4.53 1ng5A1 ASN 9 HB2 -0.06 0.13 0.21 -0.04 2.88 3.12 1ng5A1 ASN 9 HB3 0.05 -0.06 0.04 -0.04 2.79 2.77 1ng5A1 ASN 9 HD21 -0.03 -0.04 -0.10 -0.04 7.03 6.82 1ng5A1 ASN 9 HD22 -0.08 -0.13 -0.05 -0.04 7.74 7.44 1ng5A1 TYR 10 H 0.16 0.49 -0.06 -0.55 8.29 8.32 1ng5A1 TYR 10 HA 0.18 -0.01 0.50 -0.75 4.56 4.47 1ng5A1 TYR 10 HB2 0.20 0.08 0.27 -0.04 3.06 3.57 1ng5A1 TYR 10 HB3 0.19 0.04 0.11 -0.04 2.98 3.28 1ng5A1 TYR 10 HD2 0.14 -0.01 0.08 -0.04 7.15 7.33 1ng5A1 TYR 10 HE2 0.13 -0.03 0.06 -0.04 6.85 6.97 1ng5A1 GLU 11 H 0.20 0.54 -0.20 -0.55 8.60 8.60 1ng5A1 GLU 11 HA 0.13 0.02 0.39 -0.75 4.29 4.08 1ng5A1 GLU 11 HB2 0.11 -0.01 0.10 -0.04 2.09 2.25 1ng5A1 GLU 11 HB3 0.10 0.15 0.20 -0.04 1.99 2.40 1ng5A1 GLU 11 HG2 0.07 -0.01 -0.22 -0.04 2.34 2.14 1ng5A1 GLU 11 HG3 0.07 -0.02 0.03 -0.04 2.34 2.39 1ng5A1 LYS 12 H 0.12 0.67 -0.07 -0.55 8.42 8.58 1ng5A1 LYS 12 HA 0.07 -0.01 0.44 -0.75 4.32 4.07 1ng5A1 LYS 12 HB2 0.08 0.06 0.16 -0.04 1.87 2.13 1ng5A1 LYS 12 HB3 0.12 0.14 0.22 -0.04 1.79 2.23 1ng5A1 LYS 12 HG2 0.07 -0.02 -0.07 -0.04 1.46 1.39 1ng5A1 LYS 12 HG3 0.05 -0.03 0.05 -0.04 1.46 1.49 1ng5A1 LYS 12 HD2 0.06 -0.02 -0.00 -0.04 1.69 1.69 1ng5A1 LYS 12 HD3 0.08 0.00 0.00 -0.04 1.68 1.73 1ng5A1 LYS 12 HE2 0.05 -0.00 -0.02 -0.04 2.99 2.98 1ng5A1 LYS 12 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.97 1ng5A1 LEU 13 H 0.14 0.60 -0.06 -0.55 8.37 8.51 1ng5A1 LEU 13 HA 0.06 -0.01 0.40 -0.75 4.35 4.05 1ng5A1 LEU 13 HB2 -0.03 0.09 0.18 -0.04 1.64 1.85 1ng5A1 LEU 13 HB3 0.15 0.09 0.13 -0.04 1.64 1.96 1ng5A1 LEU 13 HG -0.49 -0.01 0.03 -0.04 1.64 1.13 1ng5A1 LEU 13 HD13 -0.42 -0.01 0.02 -0.04 0.93 0.48 1ng5A1 LEU 13 HD23 0.05 -0.01 0.04 -0.04 0.89 0.93 1ng5A1 GLN 14 H 0.21 0.81 0.00 -0.55 8.47 8.95 1ng5A1 GLN 14 HA 0.25 -0.01 0.44 -0.75 4.36 4.29 1ng5A1 GLN 14 HB2 0.14 0.06 0.16 -0.04 2.15 2.46 1ng5A1 GLN 14 HB3 0.19 -0.07 0.05 -0.04 2.02 2.15 1ng5A1 GLN 14 HG2 0.36 0.12 0.14 -0.04 2.40 2.98 1ng5A1 GLN 14 HG3 0.27 0.39 0.19 -0.04 2.39 3.21 1ng5A1 GLN 14 HE21 -0.21 -0.10 0.05 -0.04 6.97 6.68 1ng5A1 GLN 14 HE22 -0.37 0.36 0.20 -0.04 7.69 7.84 1ng5A1 GLN 15 H 0.07 0.61 -0.21 -0.55 8.47 8.39 1ng5A1 GLN 15 HA -0.01 -0.01 0.44 -0.75 4.36 4.03 1ng5A1 GLN 15 HB2 0.03 0.18 0.22 -0.04 2.15 2.53 1ng5A1 GLN 15 HB3 0.00 -0.08 0.04 -0.04 2.02 1.94 1ng5A1 GLN 15 HG2 0.02 -0.08 0.03 -0.04 2.40 2.33 1ng5A1 GLN 15 HG3 0.05 0.21 0.11 -0.04 2.39 2.72 1ng5A1 GLN 15 HE21 0.02 -0.03 -0.02 -0.04 6.97 6.90 1ng5A1 GLN 15 HE22 0.02 -0.02 -0.01 -0.04 7.69 7.64 1ng5A1 LYS 16 H 0.00 0.50 -0.11 -0.55 8.42 8.25 1ng5A1 LYS 16 HA -0.05 0.00 0.41 -0.75 4.32 3.93 1ng5A1 LYS 16 HB2 0.01 0.05 0.12 -0.04 1.87 2.00 1ng5A1 LYS 16 HB3 -0.02 0.12 0.16 -0.04 1.79 2.01 1ng5A1 LYS 16 HG2 -0.05 -0.07 -0.11 -0.04 1.46 1.19 1ng5A1 LYS 16 HG3 -0.02 -0.02 0.01 -0.04 1.46 1.40 1ng5A1 LYS 16 HD2 0.03 0.00 -0.03 -0.04 1.69 1.64 1ng5A1 LYS 16 HD3 -0.00 0.01 -0.08 -0.04 1.68 1.57 1ng5A1 LYS 16 HE2 0.02 0.05 -0.12 -0.04 2.99 2.90 1ng5A1 LYS 16 HE3 -0.01 -0.04 -0.09 -0.04 2.99 2.80 1ng5A1 PHE 17 H -0.09 0.59 -0.14 -0.55 8.34 8.15 1ng5A1 PHE 17 HA -0.41 -0.02 0.34 -0.75 4.62 3.77 1ng5A1 PHE 17 HB2 -1.07 0.04 0.08 -0.04 3.15 2.16 1ng5A1 PHE 17 HB3 -0.93 0.13 0.09 -0.04 3.06 2.31 1ng5A1 PHE 17 HD2 -0.91 0.03 -0.12 -0.04 7.28 6.24 1ng5A1 PHE 17 HE2 -0.64 -0.02 -0.18 -0.04 7.38 6.50 1ng5A1 PHE 17 HZ -0.11 0.00 -0.14 -0.04 7.32 7.04 1ng5A1 GLN 18 H -0.17 0.57 -0.21 -0.55 8.47 8.12 1ng5A1 GLN 18 HA -0.33 0.00 0.37 -0.75 4.36 3.64 1ng5A1 GLN 18 HB2 -0.10 0.15 0.13 -0.04 2.15 2.29 1ng5A1 GLN 18 HB3 -0.11 -0.06 -0.00 -0.04 2.02 1.81 1ng5A1 GLN 18 HG2 -0.06 -0.07 0.01 -0.04 2.40 2.23 1ng5A1 GLN 18 HG3 -0.04 0.43 0.08 -0.04 2.39 2.82 1ng5A1 GLN 18 HE21 0.02 -0.05 -0.07 -0.04 6.97 6.84 1ng5A1 GLN 18 HE22 0.03 0.03 -0.26 -0.04 7.69 7.45 1ng5A1 MET 19 H -0.17 0.49 -0.24 -0.55 8.47 8.00 1ng5A1 MET 19 HA -0.15 -0.00 0.44 -0.75 4.52 4.06 1ng5A1 MET 19 HB2 -0.10 0.02 0.13 -0.04 2.15 2.16 1ng5A1 MET 19 HB3 -0.12 0.24 0.22 -0.04 2.03 2.33 1ng5A1 MET 19 HG2 -0.12 -0.07 0.02 -0.04 2.63 2.43 1ng5A1 MET 19 HG3 -0.08 -0.02 0.01 -0.04 2.56 2.43 1ng5A1 MET 19 HE3 -0.19 -0.03 -0.18 -0.04 2.10 1.66 1ng5A1 LEU 20 H -0.27 0.55 -0.10 -0.55 8.37 8.01 1ng5A1 LEU 20 HA -0.21 -0.04 0.33 -0.75 4.35 3.67 1ng5A1 LEU 20 HB2 -0.44 0.16 0.16 -0.04 1.64 1.48 1ng5A1 LEU 20 HB3 -0.18 -0.12 -0.03 -0.04 1.64 1.27 1ng5A1 LEU 20 HG -0.13 0.10 0.02 -0.04 1.64 1.59 1ng5A1 LEU 20 HD13 -0.08 0.00 -0.08 -0.04 0.93 0.73 1ng5A1 LEU 20 HD23 0.01 -0.03 -0.03 -0.04 0.89 0.81 1ng5A1 MET 21 H -0.55 0.57 -0.23 -0.55 8.47 7.71 1ng5A1 MET 21 HA -0.27 0.05 0.27 -0.75 4.52 3.82 1ng5A1 MET 21 HB2 -0.41 0.11 0.07 -0.04 2.15 1.88 1ng5A1 MET 21 HB3 -0.26 -0.02 -0.05 -0.04 2.03 1.66 1ng5A1 MET 21 HG2 -1.59 0.12 -0.03 -0.04 2.63 1.09 1ng5A1 MET 21 HG3 -0.71 -0.06 -0.09 -0.04 2.56 1.66 1ng5A1 MET 21 HE3 -0.02 -0.01 -0.04 -0.04 2.10 2.00 1ng5A1 SER 22 H -0.23 0.40 -0.31 -0.55 8.46 7.78 1ng5A1 SER 22 HA -0.12 0.01 0.43 -0.75 4.49 4.07 1ng5A1 SER 22 HB2 -0.14 0.00 0.09 -0.04 3.95 3.87 1ng5A1 SER 22 HB3 -0.10 -0.08 0.05 -0.04 3.93 3.76 1ng5A1 LYS 23 H -0.23 0.77 0.02 -0.55 8.42 8.42 1ng5A1 LYS 23 HA -0.20 -0.02 0.38 -0.75 4.32 3.72 1ng5A1 LYS 23 HB2 -0.32 0.13 0.10 -0.04 1.87 1.73 1ng5A1 LYS 23 HB3 -0.86 -0.04 0.13 -0.04 1.79 0.98 1ng5A1 LYS 23 HG2 -0.43 -0.02 -0.09 -0.04 1.46 0.87 1ng5A1 LYS 23 HG3 -0.23 -0.02 0.01 -0.04 1.46 1.18 1ng5A1 LYS 23 HD2 -0.22 0.00 -0.05 -0.04 1.69 1.38 1ng5A1 LYS 23 HD3 -0.57 -0.02 -0.06 -0.04 1.68 0.99 1ng5A1 LYS 23 HE2 -0.06 -0.01 -0.04 -0.04 2.99 2.83 1ng5A1 LYS 23 HE3 -0.09 -0.00 -0.03 -0.04 2.99 2.83 1ng5A1 HIS 24 H -0.39 0.63 -0.11 -0.55 8.41 8.00 1ng5A1 HIS 24 HA 0.16 0.07 0.53 -0.75 4.63 4.63 1ng5A1 HIS 24 HB2 -0.02 0.08 0.03 -0.04 3.26 3.32 1ng5A1 HIS 24 HB3 0.09 -0.14 0.04 -0.04 3.20 3.15 1ng5A1 HIS 24 HD2 -0.11 0.01 -0.12 -0.04 6.97 6.71 1ng5A1 HIS 24 HE1 -0.07 0.01 -0.07 -0.04 7.75 7.57 1ng5A1 GLN 25 H -0.03 0.49 -0.72 -0.55 8.47 7.67 1ng5A1 GLN 25 HA -0.05 0.33 0.41 -0.75 4.36 4.29 1ng5A1 GLN 25 HB2 -0.05 0.27 0.19 -0.04 2.15 2.52 1ng5A1 GLN 25 HB3 -0.05 -0.21 0.17 -0.04 2.02 1.89 1ng5A1 GLN 25 HG2 -0.05 -0.06 -0.02 -0.04 2.40 2.23 1ng5A1 GLN 25 HG3 -0.06 0.08 0.09 -0.04 2.39 2.46 1ng5A1 GLN 25 HE21 -0.04 -0.05 0.02 -0.04 6.97 6.86 1ng5A1 GLN 25 HE22 -0.04 -0.01 0.01 -0.04 7.69 7.60 1ng5A1 ALA 26 H -0.10 0.09 -0.05 -0.55 8.40 7.79 1ng5A1 ALA 26 HA -0.12 0.11 0.41 -0.75 4.34 3.99 1ng5A1 ALA 26 HB3 -0.22 -0.02 0.13 -0.04 1.41 1.27 1ng5A1 HIS 27 H 0.01 0.73 -0.85 -0.55 8.41 7.76 1ng5A1 HIS 27 HA 0.01 0.13 0.91 -0.75 4.63 4.92 1ng5A1 HIS 27 HB2 0.06 0.15 -0.00 -0.04 3.26 3.43 1ng5A1 HIS 27 HB3 -0.02 -0.27 0.15 -0.04 3.20 3.02 1ng5A1 HIS 27 HD2 0.09 -0.02 -0.13 -0.04 6.97 6.87 1ng5A1 HIS 27 HE1 0.00 -0.00 -0.03 -0.04 7.75 7.67 1ng5A1 VAL 28 H 0.13 -0.11 0.20 -0.55 8.24 7.91 1ng5A1 VAL 28 HA 0.13 0.23 0.78 -0.75 4.13 4.52 1ng5A1 VAL 28 HB 0.05 0.05 -0.14 -0.04 2.12 2.03 1ng5A1 VAL 28 HG13 0.04 -0.00 -0.03 -0.04 0.97 0.94 1ng5A1 VAL 28 HG23 0.05 0.03 -0.24 -0.04 0.95 0.75 1ng5A1 ARG 29 H 0.04 0.00 0.21 -0.55 8.46 8.17 1ng5A1 ARG 29 HA 0.05 0.14 0.63 -0.75 4.34 4.40 1ng5A1 ARG 29 HB2 -0.03 0.14 0.17 -0.04 1.90 2.14 1ng5A1 ARG 29 HB3 -0.03 -0.01 0.20 -0.04 1.80 1.92 1ng5A1 ARG 29 HG2 -0.05 -0.03 -0.26 -0.04 1.67 1.29 1ng5A1 ARG 29 HG3 -0.03 -0.02 0.02 -0.04 1.67 1.59 1ng5A1 ARG 29 HD2 -0.03 0.00 0.02 -0.04 3.22 3.17 1ng5A1 ARG 29 HD3 -0.03 -0.00 -0.02 -0.04 3.22 3.13 1ng5A1 PRO 30 HA -0.19 0.06 0.38 -0.51 4.44 4.19 1ng5A1 PRO 30 HB2 -0.86 0.08 -0.05 -0.04 2.28 1.42 1ng5A1 PRO 30 HB3 -0.89 0.07 0.03 -0.04 2.02 1.20 1ng5A1 PRO 30 HG2 -0.48 0.10 0.04 -0.04 2.03 1.65 1ng5A1 PRO 30 HG3 -0.31 0.07 0.08 -0.04 2.03 1.82 1ng5A1 PRO 30 HD2 -0.05 0.10 -0.02 -0.04 3.68 3.67 1ng5A1 PRO 30 HD3 -0.08 0.04 0.24 -0.04 3.65 3.81 1ng5A1 GLN 31 H -0.04 0.21 -0.47 -0.55 8.47 7.62 1ng5A1 GLN 31 HA -0.07 0.07 0.37 -0.75 4.36 3.97 1ng5A1 GLN 31 HB2 -0.10 0.10 -0.10 -0.04 2.15 2.02 1ng5A1 GLN 31 HB3 -0.27 -0.00 -0.12 -0.04 2.02 1.59 1ng5A1 GLN 31 HG2 -0.25 0.03 -0.31 -0.04 2.40 1.84 1ng5A1 GLN 31 HG3 0.01 -0.01 -0.25 -0.04 2.39 2.11 1ng5A1 GLN 31 HE21 0.08 0.43 -0.24 -0.04 6.97 7.20 1ng5A1 GLN 31 HE22 -0.04 -0.06 -0.11 -0.04 7.69 7.44 1ng5A1 PHE 32 H 0.13 0.35 -0.19 -0.55 8.34 8.08 1ng5A1 PHE 32 HA 0.07 0.06 0.60 -0.75 4.62 4.59 1ng5A1 PHE 32 HB2 -0.02 0.10 0.07 -0.04 3.15 3.26 1ng5A1 PHE 32 HB3 0.01 0.05 0.04 -0.04 3.06 3.13 1ng5A1 PHE 32 HD2 0.05 0.20 -0.15 -0.04 7.28 7.34 1ng5A1 PHE 32 HE2 0.11 0.03 -0.31 -0.04 7.38 7.18 1ng5A1 PHE 32 HZ 0.08 -0.02 -0.29 -0.04 7.32 7.05 1ng5A1 GLU 33 H 0.02 0.31 -0.24 -0.55 8.60 8.14 1ng5A1 GLU 33 HA 0.04 0.07 0.46 -0.75 4.29 4.10 1ng5A1 GLU 33 HB2 -0.05 0.10 0.11 -0.04 2.09 2.22 1ng5A1 GLU 33 HB3 -0.02 -0.01 -0.00 -0.04 1.99 1.92 1ng5A1 GLU 33 HG2 -0.01 0.29 -0.17 -0.04 2.34 2.41 1ng5A1 GLU 33 HG3 -0.06 -0.07 -0.17 -0.04 2.34 2.00 1ng5A1 SER 34 H -0.03 0.40 -0.27 -0.55 8.46 8.01 1ng5A1 SER 34 HA 0.00 0.03 0.35 -0.75 4.49 4.12 1ng5A1 SER 34 HB2 -0.01 0.02 0.10 -0.04 3.95 4.02 1ng5A1 SER 34 HB3 -0.04 0.25 0.18 -0.04 3.93 4.28 1ng5A1 LEU 35 H -0.03 0.39 -0.09 -0.55 8.37 8.09 1ng5A1 LEU 35 HA 0.05 0.01 0.38 -0.75 4.35 4.03 1ng5A1 LEU 35 HB2 -0.03 -0.01 0.18 -0.04 1.64 1.74 1ng5A1 LEU 35 HB3 0.13 0.05 -0.05 -0.04 1.64 1.73 1ng5A1 LEU 35 HG 0.10 -0.05 0.02 -0.04 1.64 1.66 1ng5A1 LEU 35 HD13 -0.04 0.04 -0.02 -0.04 0.93 0.86 1ng5A1 LEU 35 HD23 -0.35 0.01 -0.14 -0.04 0.89 0.36 1ng5A1 GLU 36 H 0.08 0.50 -0.44 -0.55 8.60 8.19 1ng5A1 GLU 36 HA 0.10 0.10 0.20 -0.75 4.29 3.94 1ng5A1 GLU 36 HB2 0.06 0.15 0.14 -0.04 2.09 2.41 1ng5A1 GLU 36 HB3 0.06 -0.11 -0.02 -0.04 1.99 1.89 1ng5A1 GLU 36 HG2 0.10 0.02 0.10 -0.04 2.34 2.51 1ng5A1 GLU 36 HG3 0.14 0.19 0.14 -0.04 2.34 2.77 1ng5A1 LYS 37 H 0.05 0.41 -0.37 -0.55 8.42 7.95 1ng5A1 LYS 37 HA 0.04 -0.02 0.34 -0.75 4.32 3.94 1ng5A1 LYS 37 HB2 0.04 0.21 0.08 -0.04 1.87 2.15 1ng5A1 LYS 37 HB3 0.03 -0.07 0.04 -0.04 1.79 1.75 1ng5A1 LYS 37 HG2 0.02 -0.07 0.02 -0.04 1.46 1.39 1ng5A1 LYS 37 HG3 0.03 0.23 0.07 -0.04 1.46 1.75 1ng5A1 LYS 37 HD2 0.02 0.00 0.01 -0.04 1.69 1.68 1ng5A1 LYS 37 HD3 0.02 -0.05 -0.00 -0.04 1.68 1.61 1ng5A1 LYS 37 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.90 1ng5A1 LYS 37 HE3 0.01 0.03 -0.10 -0.04 2.99 2.88 1ng5A1 ILE 38 H 0.08 0.35 -0.62 -0.55 8.25 7.51 1ng5A1 ILE 38 HA 0.09 0.00 0.50 -0.75 4.18 4.02 1ng5A1 ILE 38 HB 0.16 0.10 0.20 -0.04 1.89 2.31 1ng5A1 ILE 38 HG12 0.09 0.14 0.12 -0.04 1.49 1.80 1ng5A1 ILE 38 HG13 0.12 -0.11 0.05 -0.04 1.21 1.23 1ng5A1 ILE 38 HG23 0.27 -0.04 -0.08 -0.04 0.93 1.04 1ng5A1 ILE 38 HD13 0.09 -0.03 -0.07 -0.04 0.88 0.83 1ng5A1 ASN 39 H 0.11 0.43 0.02 -0.55 8.53 8.55 1ng5A1 ASN 39 HA 0.08 0.09 0.68 -0.75 4.76 4.86 1ng5A1 ASN 39 HB2 0.12 0.22 -0.03 -0.04 2.88 3.15 1ng5A1 ASN 39 HB3 0.12 -0.10 0.16 -0.04 2.79 2.94 1ng5A1 ASN 39 HD21 0.33 -0.09 -0.04 -0.04 7.03 7.18 1ng5A1 ASN 39 HD22 0.14 0.48 0.08 -0.04 7.74 8.41 1ng5A1 LYS 40 H 0.07 0.18 0.13 -0.55 8.42 8.24 1ng5A1 LYS 40 HA 0.08 0.08 0.47 -0.75 4.32 4.19 1ng5A1 LYS 40 HB2 0.06 0.07 0.15 -0.04 1.87 2.10 1ng5A1 LYS 40 HB3 0.06 -0.04 0.06 -0.04 1.79 1.83 1ng5A1 LYS 40 HG2 0.06 -0.00 0.09 -0.04 1.46 1.57 1ng5A1 LYS 40 HG3 0.06 0.01 0.10 -0.04 1.46 1.59 1ng5A1 LYS 40 HD2 0.04 0.01 0.02 -0.04 1.69 1.72 1ng5A1 LYS 40 HD3 0.05 -0.02 0.00 -0.04 1.68 1.67 1ng5A1 LYS 40 HE2 0.05 -0.00 0.01 -0.04 2.99 3.01 1ng5A1 LYS 40 HE3 0.04 -0.00 0.01 -0.04 2.99 3.01 1ng5A1 ASP 41 H 0.09 -0.01 -0.68 -0.55 8.40 7.25 1ng5A1 ASP 41 HA 0.08 0.20 0.63 -0.75 4.63 4.79 1ng5A1 ASP 41 HB2 0.07 -0.00 -0.01 -0.04 2.71 2.73 1ng5A1 ASP 41 HB3 0.01 -0.12 0.12 -0.04 2.70 2.67 1ng5A1 ILE 42 H 0.08 0.60 -0.21 -0.55 8.25 8.17 1ng5A1 ILE 42 HA 0.04 0.02 0.61 -0.75 4.18 4.09 1ng5A1 ILE 42 HB 0.16 0.05 0.09 -0.04 1.89 2.16 1ng5A1 ILE 42 HG12 0.09 -0.09 -0.03 -0.04 1.49 1.42 1ng5A1 ILE 42 HG13 0.10 0.07 0.09 -0.04 1.21 1.43 1ng5A1 ILE 42 HG23 0.21 -0.04 -0.06 -0.04 0.93 1.00 1ng5A1 ILE 42 HD13 0.18 0.03 0.04 -0.04 0.88 1.09 1ng5A1 VAL 43 H 0.07 0.45 0.41 -0.55 8.24 8.62 1ng5A1 VAL 43 HA 0.05 0.13 0.74 -0.75 4.13 4.29 1ng5A1 VAL 43 HB 0.08 -0.10 0.07 -0.04 2.12 2.13 1ng5A1 VAL 43 HG13 0.08 0.03 -0.07 -0.04 0.97 0.97 1ng5A1 VAL 43 HG23 0.10 0.02 -0.17 -0.04 0.95 0.86 1ng5A1 GLY 44 H 0.13 0.28 0.15 -0.55 8.43 8.43 1ng5A1 GLY 44 HA2 -0.43 0.08 0.53 -0.51 4.01 3.67 1ng5A1 GLY 44 HA3 -0.15 0.08 0.47 -0.51 4.01 3.89 1ng5A1 TRP 45 H -0.14 0.57 0.33 -0.55 7.97 8.18 1ng5A1 TRP 45 HA -0.05 0.12 0.90 -0.75 4.62 4.84 1ng5A1 TRP 45 HB2 -0.35 -0.01 -0.26 -0.04 3.23 2.57 1ng5A1 TRP 45 HB3 -0.15 -0.06 -0.02 -0.04 3.23 2.96 1ng5A1 TRP 45 HD1 -0.02 -0.07 -0.49 -0.04 7.22 6.61 1ng5A1 TRP 45 HE1 -0.03 -0.03 -0.21 -0.04 10.20 9.90 1ng5A1 TRP 45 HE3 -0.48 0.02 -0.07 -0.04 7.59 7.02 1ng5A1 TRP 45 HZ2 -0.08 0.09 -0.18 -0.04 7.44 7.23 1ng5A1 TRP 45 HZ3 -0.27 -0.02 -0.05 -0.04 7.13 6.76 1ng5A1 TRP 45 HH2 -0.12 -0.04 -0.23 -0.04 7.19 6.76 1ng5A1 ILE 46 H -0.52 0.61 0.26 -0.55 8.25 8.05 1ng5A1 ILE 46 HA 0.28 0.37 1.05 -0.75 4.18 5.13 1ng5A1 ILE 46 HB 0.26 -0.03 -0.13 -0.04 1.89 1.96 1ng5A1 ILE 46 HG12 0.15 -0.07 -0.26 -0.04 1.49 1.28 1ng5A1 ILE 46 HG13 0.22 0.21 0.02 -0.04 1.21 1.62 1ng5A1 ILE 46 HG23 0.02 -0.01 -0.10 -0.04 0.93 0.80 1ng5A1 ILE 46 HD13 0.12 -0.02 -0.16 -0.04 0.88 0.78 1ng5A1 LYS 47 H 0.23 0.67 0.26 -0.55 8.42 9.03 1ng5A1 LYS 47 HA 0.14 0.29 0.71 -0.75 4.32 4.70 1ng5A1 LYS 47 HB2 0.49 0.03 -0.35 -0.04 1.87 2.01 1ng5A1 LYS 47 HB3 0.31 -0.05 -0.04 -0.04 1.79 1.96 1ng5A1 LYS 47 HG2 0.17 -0.07 -0.26 -0.04 1.46 1.25 1ng5A1 LYS 47 HG3 0.21 0.07 0.05 -0.04 1.46 1.75 1ng5A1 LYS 47 HD2 0.33 0.01 -0.10 -0.04 1.69 1.88 1ng5A1 LYS 47 HD3 0.20 -0.02 -0.10 -0.04 1.68 1.71 1ng5A1 LYS 47 HE2 0.14 0.03 -0.06 -0.04 2.99 3.06 1ng5A1 LYS 47 HE3 0.10 0.00 -0.06 -0.04 2.99 2.99 1ng5A1 LEU 48 H 0.12 0.76 0.19 -0.55 8.37 8.90 1ng5A1 LEU 48 HA 0.14 0.15 0.96 -0.75 4.35 4.84 1ng5A1 LEU 48 HB2 0.18 -0.02 -0.03 -0.04 1.64 1.73 1ng5A1 LEU 48 HB3 0.15 -0.13 0.14 -0.04 1.64 1.77 1ng5A1 LEU 48 HG 0.18 0.08 -0.19 -0.04 1.64 1.67 1ng5A1 LEU 48 HD13 0.21 -0.00 0.02 -0.04 0.93 1.12 1ng5A1 LEU 48 HD23 0.24 -0.03 -0.08 -0.04 0.89 0.98 1ng5A1 SER 49 H 0.10 0.16 0.08 -0.55 8.46 8.25 1ng5A1 SER 49 HA 0.08 0.02 0.42 -0.75 4.49 4.26 1ng5A1 SER 49 HB2 0.05 0.04 0.14 -0.04 3.95 4.13 1ng5A1 SER 49 HB3 0.03 0.02 0.01 -0.04 3.93 3.96 1ng5A1 GLY 50 H 0.06 0.13 0.19 -0.55 8.43 8.26 1ng5A1 GLY 50 HA2 0.05 -0.03 0.36 -0.51 4.01 3.89 1ng5A1 GLY 50 HA3 0.08 0.16 0.61 -0.51 4.01 4.35 1ng5A1 THR 51 H 0.08 0.43 -0.17 -0.55 8.28 8.07 1ng5A1 THR 51 HA 0.07 0.20 0.92 -0.75 4.39 4.82 1ng5A1 THR 51 HB 0.09 -0.21 0.12 -0.04 4.32 4.28 1ng5A1 THR 51 HG23 0.05 0.06 -0.24 -0.04 1.22 1.05 1ng5A1 SER 52 H 0.06 0.10 0.10 -0.55 8.46 8.18 1ng5A1 SER 52 HA 0.01 0.15 0.46 -0.75 4.49 4.35 1ng5A1 SER 52 HB2 0.10 0.01 0.13 -0.04 3.95 4.15 1ng5A1 SER 52 HB3 0.07 0.06 0.12 -0.04 3.93 4.14 1ng5A1 LEU 53 H 0.08 0.01 -0.34 -0.55 8.37 7.57 1ng5A1 LEU 53 HA 0.16 0.03 0.42 -0.75 4.35 4.19 1ng5A1 LEU 53 HB2 0.17 -0.06 0.02 -0.04 1.64 1.72 1ng5A1 LEU 53 HB3 0.12 0.02 0.10 -0.04 1.64 1.85 1ng5A1 LEU 53 HG 0.14 0.01 -0.37 -0.04 1.64 1.37 1ng5A1 LEU 53 HD13 0.38 0.00 -0.14 -0.04 0.93 1.14 1ng5A1 LEU 53 HD23 0.14 0.00 -0.16 -0.04 0.89 0.83 1ng5A1 ASN 54 H -0.97 0.15 0.12 -0.55 8.53 7.29 1ng5A1 ASN 54 HA -0.01 0.24 0.72 -0.75 4.76 4.96 1ng5A1 ASN 54 HB2 0.02 0.09 -0.23 -0.04 2.88 2.72 1ng5A1 ASN 54 HB3 -0.19 0.02 -0.01 -0.04 2.79 2.57 1ng5A1 ASN 54 HD21 0.18 -0.01 -0.01 -0.04 7.03 7.15 1ng5A1 ASN 54 HD22 0.07 -0.00 -0.00 -0.04 7.74 7.76 1ng5A1 TYR 55 H -0.48 0.41 0.27 -0.55 8.29 7.94 1ng5A1 TYR 55 HA -0.84 0.21 0.97 -0.75 4.56 4.15 1ng5A1 TYR 55 HB2 -0.46 0.01 0.04 -0.04 3.06 2.61 1ng5A1 TYR 55 HB3 -0.53 0.04 0.25 -0.04 2.98 2.69 1ng5A1 TYR 55 HD2 -0.64 0.04 0.05 -0.04 7.15 6.56 1ng5A1 TYR 55 HE2 -0.28 0.04 0.03 -0.04 6.85 6.60 1ng5A1 PRO 56 HA -0.66 0.20 0.80 -0.51 4.44 4.27 1ng5A1 PRO 56 HB2 -0.03 0.05 0.07 -0.04 2.28 2.32 1ng5A1 PRO 56 HB3 -0.03 0.04 0.12 -0.04 2.02 2.11 1ng5A1 PRO 56 HG2 -0.06 -0.02 0.11 -0.04 2.03 2.02 1ng5A1 PRO 56 HG3 -0.24 0.01 0.12 -0.04 2.03 1.87 1ng5A1 PRO 56 HD2 -0.17 0.03 0.33 -0.04 3.68 3.83 1ng5A1 PRO 56 HD3 -0.61 0.16 0.22 -0.04 3.65 3.39 1ng5A1 VAL 57 H -0.01 0.72 0.21 -0.55 8.24 8.60 1ng5A1 VAL 57 HA -0.04 0.36 0.92 -0.75 4.13 4.62 1ng5A1 VAL 57 HB 0.15 -0.09 -0.06 -0.04 2.12 2.08 1ng5A1 VAL 57 HG13 0.09 0.01 -0.29 -0.04 0.97 0.74 1ng5A1 VAL 57 HG23 0.13 0.00 -0.35 -0.04 0.95 0.69 1ng5A1 LEU 58 H -0.01 0.52 0.32 -0.55 8.37 8.66 1ng5A1 LEU 58 HA -0.04 0.24 1.13 -0.75 4.35 4.92 1ng5A1 LEU 58 HB2 -0.47 -0.03 -0.04 -0.04 1.64 1.06 1ng5A1 LEU 58 HB3 -0.67 0.00 -0.02 -0.04 1.64 0.91 1ng5A1 LEU 58 HG -0.11 0.00 -0.23 -0.04 1.64 1.27 1ng5A1 LEU 58 HD13 -0.04 -0.03 -0.12 -0.04 0.93 0.70 1ng5A1 LEU 58 HD23 -0.46 -0.01 -0.15 -0.04 0.89 0.23 1ng5A1 GLN 59 H -0.02 0.60 0.30 -0.55 8.47 8.80 1ng5A1 GLN 59 HA 0.19 0.07 0.71 -0.75 4.36 4.59 1ng5A1 GLN 59 HB2 0.12 -0.05 -0.19 -0.04 2.15 1.98 1ng5A1 GLN 59 HB3 0.11 -0.01 0.05 -0.04 2.02 2.14 1ng5A1 GLN 59 HG2 0.17 0.09 -0.07 -0.04 2.40 2.55 1ng5A1 GLN 59 HG3 0.18 0.24 -0.14 -0.04 2.39 2.63 1ng5A1 GLN 59 HE21 0.06 0.39 -0.06 -0.04 6.97 7.32 1ng5A1 GLN 59 HE22 0.09 0.13 -0.09 -0.04 7.69 7.79 1ng5A1 GLY 60 H 0.19 0.16 0.14 -0.55 8.43 8.38 1ng5A1 GLY 60 HA2 0.15 0.25 0.89 -0.51 4.01 4.79 1ng5A1 GLY 60 HA3 0.10 -0.10 0.36 -0.51 4.01 3.86 1ng5A1 LYS 61 H -0.03 0.13 0.17 -0.55 8.42 8.13 1ng5A1 LYS 61 HA 0.04 0.20 0.45 -0.75 4.32 4.25 1ng5A1 LYS 61 HB2 -0.11 -0.06 0.11 -0.04 1.87 1.77 1ng5A1 LYS 61 HB3 -0.09 0.03 0.11 -0.04 1.79 1.79 1ng5A1 LYS 61 HG2 0.01 0.07 0.05 -0.04 1.46 1.55 1ng5A1 LYS 61 HG3 -0.01 -0.02 0.09 -0.04 1.46 1.47 1ng5A1 LYS 61 HD2 -0.04 -0.02 0.03 -0.04 1.69 1.62 1ng5A1 LYS 61 HD3 -0.03 0.01 0.03 -0.04 1.68 1.66 1ng5A1 LYS 61 HE2 0.01 0.03 0.02 -0.04 2.99 3.00 1ng5A1 LYS 61 HE3 -0.00 0.00 0.02 -0.04 2.99 2.97 1ng5A1 THR 62 H -0.20 0.01 -0.24 -0.55 8.28 7.29 1ng5A1 THR 62 HA -0.89 0.31 0.83 -0.75 4.39 3.89 1ng5A1 THR 62 HB -0.41 0.05 0.14 -0.04 4.32 4.06 1ng5A1 THR 62 HG23 -0.33 0.06 -0.22 -0.04 1.22 0.68 1ng5A1 ASN 63 H -0.11 0.25 0.14 -0.55 8.53 8.26 1ng5A1 ASN 63 HA 0.11 0.19 0.59 -0.75 4.76 4.90 1ng5A1 ASN 63 HB2 0.13 0.03 0.12 -0.04 2.88 3.12 1ng5A1 ASN 63 HB3 0.05 0.08 0.15 -0.04 2.79 3.04 1ng5A1 ASN 63 HD21 0.22 0.00 0.04 -0.04 7.03 7.25 1ng5A1 ASN 63 HD22 0.16 0.06 0.03 -0.04 7.74 7.95 1ng5A1 HIS 64 H -0.46 -0.04 -0.48 -0.55 8.41 6.88 1ng5A1 HIS 64 HA -0.26 0.28 0.95 -0.75 4.63 4.84 1ng5A1 HIS 64 HB2 -0.12 0.02 0.09 -0.04 3.26 3.21 1ng5A1 HIS 64 HB3 -0.13 0.05 -0.08 -0.04 3.20 3.00 1ng5A1 HIS 64 HD2 -0.10 0.04 -0.19 -0.04 6.97 6.68 1ng5A1 HIS 64 HE1 -0.13 0.05 -0.03 -0.04 7.75 7.60 1ng5A1 ASP 65 H -0.47 0.12 -0.15 -0.55 8.40 7.36 1ng5A1 ASP 65 HA -0.36 0.10 0.32 -0.75 4.63 3.94 1ng5A1 ASP 65 HB2 -0.20 0.05 0.10 -0.04 2.71 2.63 1ng5A1 ASP 65 HB3 -0.44 0.11 -0.02 -0.04 2.70 2.30 1ng5A1 TYR 66 H -0.40 0.08 -0.41 -0.55 8.29 7.02 1ng5A1 TYR 66 HA -0.12 0.25 0.87 -0.75 4.56 4.80 1ng5A1 TYR 66 HB2 -0.24 -0.02 -0.15 -0.04 3.06 2.60 1ng5A1 TYR 66 HB3 -0.02 0.07 0.00 -0.04 2.98 2.99 1ng5A1 TYR 66 HD2 -0.04 0.04 -0.28 -0.04 7.15 6.84 1ng5A1 TYR 66 HE2 -0.01 0.04 -0.20 -0.04 6.85 6.64 1ng5A1 LEU 67 H -0.25 0.26 -0.33 -0.55 8.37 7.50 1ng5A1 LEU 67 HA 0.16 0.10 0.36 -0.75 4.35 4.22 1ng5A1 LEU 67 HB2 -0.11 0.02 0.12 -0.04 1.64 1.63 1ng5A1 LEU 67 HB3 0.01 -0.01 0.09 -0.04 1.64 1.69 1ng5A1 LEU 67 HG 0.20 -0.00 -0.16 -0.04 1.64 1.63 1ng5A1 LEU 67 HD13 0.14 0.03 -0.14 -0.04 0.93 0.92 1ng5A1 LEU 67 HD23 0.01 0.02 0.02 -0.04 0.89 0.90 1ng5A1 ASN 68 H -0.00 0.11 -0.22 -0.55 8.53 7.87 1ng5A1 ASN 68 HA 0.03 0.44 1.00 -0.75 4.76 5.48 1ng5A1 ASN 68 HB2 0.05 -0.04 0.05 -0.04 2.88 2.90 1ng5A1 ASN 68 HB3 0.05 -0.08 0.11 -0.04 2.79 2.83 1ng5A1 ASN 68 HD21 0.06 -0.14 0.03 -0.04 7.03 6.94 1ng5A1 ASN 68 HD22 -0.04 0.27 0.28 -0.04 7.74 8.21 1ng5A1 LEU 69 H 0.07 0.34 -0.32 -0.55 8.37 7.92 1ng5A1 LEU 69 HA -0.03 0.28 0.79 -0.75 4.35 4.64 1ng5A1 LEU 69 HB2 -0.16 -0.01 0.02 -0.04 1.64 1.45 1ng5A1 LEU 69 HB3 -0.02 0.04 -0.13 -0.04 1.64 1.49 1ng5A1 LEU 69 HG -0.16 -0.05 -0.29 -0.04 1.64 1.10 1ng5A1 LEU 69 HD13 -0.31 0.04 -0.05 -0.04 0.93 0.57 1ng5A1 LEU 69 HD23 -0.38 -0.01 -0.56 -0.04 0.89 -0.10 1ng5A1 ASP 70 H -0.02 0.39 0.12 -0.55 8.40 8.35 1ng5A1 ASP 70 HA 0.16 0.31 0.52 -0.75 4.63 4.87 1ng5A1 ASP 70 HB2 -0.00 -0.07 0.14 -0.04 2.71 2.74 1ng5A1 ASP 70 HB3 0.02 0.09 -0.01 -0.04 2.70 2.76 1ng5A1 PHE 71 H 0.40 0.18 0.11 -0.55 8.34 8.48 1ng5A1 PHE 71 HA -0.02 0.09 0.27 -0.75 4.62 4.20 1ng5A1 PHE 71 HB2 0.05 0.06 0.05 -0.04 3.15 3.28 1ng5A1 PHE 71 HB3 0.07 0.03 0.13 -0.04 3.06 3.24 1ng5A1 PHE 71 HD2 0.07 0.02 -0.04 -0.04 7.28 7.29 1ng5A1 PHE 71 HE2 -0.36 0.02 -0.04 -0.04 7.38 6.97 1ng5A1 PHE 71 HZ -0.07 0.04 -0.08 -0.04 7.32 7.16 1ng5A1 GLU 72 H -0.73 -0.01 -0.42 -0.55 8.60 6.89 1ng5A1 GLU 72 HA -0.06 0.34 0.87 -0.75 4.29 4.69 1ng5A1 GLU 72 HB2 -0.15 0.09 0.13 -0.04 2.09 2.13 1ng5A1 GLU 72 HB3 -0.40 0.00 -0.03 -0.04 1.99 1.53 1ng5A1 GLU 72 HG2 -0.73 -0.10 -0.04 -0.04 2.34 1.43 1ng5A1 GLU 72 HG3 -0.28 -0.01 -0.05 -0.04 2.34 1.96 1ng5A1 ARG 73 H 0.04 0.41 -0.45 -0.55 8.46 7.91 1ng5A1 ARG 73 HA -0.00 0.05 0.21 -0.75 4.34 3.84 1ng5A1 ARG 73 HB2 -0.06 0.14 -0.02 -0.04 1.90 1.92 1ng5A1 ARG 73 HB3 -0.08 -0.05 0.15 -0.04 1.80 1.78 1ng5A1 ARG 73 HG2 0.06 0.01 -0.23 -0.04 1.67 1.46 1ng5A1 ARG 73 HG3 0.01 0.02 -0.08 -0.04 1.67 1.58 1ng5A1 ARG 73 HD2 0.12 0.03 -0.03 -0.04 3.22 3.30 1ng5A1 ARG 73 HD3 0.16 -0.03 -0.03 -0.04 3.22 3.28 1ng5A1 GLU 74 H -0.14 -0.06 -0.35 -0.55 8.60 7.50 1ng5A1 GLU 74 HA -0.15 0.21 0.83 -0.75 4.29 4.43 1ng5A1 GLU 74 HB2 -0.15 0.10 -0.08 -0.04 2.09 1.92 1ng5A1 GLU 74 HB3 -0.14 -0.13 -0.05 -0.04 1.99 1.62 1ng5A1 GLU 74 HG2 -0.04 0.10 -0.12 -0.04 2.34 2.24 1ng5A1 GLU 74 HG3 -0.06 0.04 0.04 -0.04 2.34 2.32 1ng5A1 HIS 75 H -0.08 0.15 0.15 -0.55 8.41 8.09 1ng5A1 HIS 75 HA -0.03 0.22 0.56 -0.75 4.63 4.62 1ng5A1 HIS 75 HB2 -0.03 -0.04 0.21 -0.04 3.26 3.36 1ng5A1 HIS 75 HB3 -0.03 -0.01 0.01 -0.04 3.20 3.14 1ng5A1 HIS 75 HD2 -0.03 -0.01 0.07 -0.04 6.97 6.96 1ng5A1 HIS 75 HE1 -0.04 -0.01 -0.02 -0.04 7.75 7.64 1ng5A1 ARG 76 H 0.04 0.73 0.16 -0.55 8.46 8.84 1ng5A1 ARG 76 HA 0.02 0.10 0.73 -0.75 4.34 4.43 1ng5A1 ARG 76 HB2 0.01 0.03 -0.16 -0.04 1.90 1.74 1ng5A1 ARG 76 HB3 0.00 -0.13 -0.09 -0.04 1.80 1.54 1ng5A1 ARG 76 HG2 -0.00 0.02 -0.01 -0.04 1.67 1.64 1ng5A1 ARG 76 HG3 -0.02 0.06 -0.86 -0.04 1.67 0.82 1ng5A1 ARG 76 HD2 -0.04 -0.03 -0.12 -0.04 3.22 3.00 1ng5A1 ARG 76 HD3 0.01 -0.05 -0.06 -0.04 3.22 3.07 1ng5A1 ARG 77 H -0.02 0.17 0.11 -0.55 8.46 8.17 1ng5A1 ARG 77 HA -0.06 0.10 0.39 -0.75 4.34 4.02 1ng5A1 ARG 77 HB2 -0.03 0.04 0.15 -0.04 1.90 2.02 1ng5A1 ARG 77 HB3 -0.07 -0.10 0.14 -0.04 1.80 1.73 1ng5A1 ARG 77 HG2 -0.03 0.02 0.04 -0.04 1.67 1.67 1ng5A1 ARG 77 HG3 -0.03 0.02 0.00 -0.04 1.67 1.62 1ng5A1 ARG 77 HD2 -0.16 -0.05 -0.29 -0.04 3.22 2.67 1ng5A1 ARG 77 HD3 -0.25 0.06 -0.25 -0.04 3.22 2.74 1ng5A1 LYS 78 H -0.11 0.04 -0.11 -0.55 8.42 7.68 1ng5A1 LYS 78 HA -0.63 0.03 0.30 -0.75 4.32 3.26 1ng5A1 LYS 78 HB2 -0.02 0.05 -0.07 -0.04 1.87 1.78 1ng5A1 LYS 78 HB3 -0.08 -0.04 0.00 -0.04 1.79 1.64 1ng5A1 LYS 78 HG2 -0.06 -0.04 -0.05 -0.04 1.46 1.27 1ng5A1 LYS 78 HG3 -0.08 -0.07 0.03 -0.04 1.46 1.29 1ng5A1 LYS 78 HD2 0.01 0.03 -0.04 -0.04 1.69 1.65 1ng5A1 LYS 78 HD3 0.03 0.02 -0.03 -0.04 1.68 1.65 1ng5A1 LYS 78 HE2 0.01 0.01 -0.10 -0.04 2.99 2.87 1ng5A1 LYS 78 HE3 0.02 -0.08 -0.12 -0.04 2.99 2.76 1ng5A1 GLY 79 H -0.08 0.12 -1.02 -0.55 8.43 6.91 1ng5A1 GLY 79 HA2 0.06 -0.16 -0.18 -0.51 4.01 3.22 1ng5A1 GLY 79 HA3 0.10 0.34 0.16 -0.51 4.01 4.11 1ng5A1 SER 80 H 0.23 0.42 0.27 -0.55 8.46 8.83 1ng5A1 SER 80 HA 0.05 0.06 0.90 -0.75 4.49 4.75 1ng5A1 SER 80 HB2 0.19 0.04 -0.04 -0.04 3.95 4.09 1ng5A1 SER 80 HB3 0.06 0.03 0.09 -0.04 3.93 4.07 1ng5A1 ILE 81 H -0.12 0.20 0.25 -0.55 8.25 8.02 1ng5A1 ILE 81 HA -0.39 0.27 0.87 -0.75 4.18 4.18 1ng5A1 ILE 81 HB -0.20 0.19 0.21 -0.04 1.89 2.05 1ng5A1 ILE 81 HG12 -0.52 -0.06 0.07 -0.04 1.49 0.94 1ng5A1 ILE 81 HG13 -0.29 -0.02 -0.04 -0.04 1.21 0.82 1ng5A1 ILE 81 HG23 -0.28 -0.01 -0.16 -0.04 0.93 0.44 1ng5A1 ILE 81 HD13 -1.06 -0.03 -0.08 -0.04 0.88 -0.32 1ng5A1 PHE 82 H -0.32 0.58 0.33 -0.55 8.34 8.37 1ng5A1 PHE 82 HA 0.01 0.20 1.07 -0.75 4.62 5.14 1ng5A1 PHE 82 HB2 0.11 0.07 -0.05 -0.04 3.15 3.24 1ng5A1 PHE 82 HB3 0.07 -0.04 -0.29 -0.04 3.06 2.77 1ng5A1 PHE 82 HD2 0.13 0.21 -0.33 -0.04 7.28 7.25 1ng5A1 PHE 82 HE2 -0.10 -0.02 -0.10 -0.04 7.38 7.12 1ng5A1 PHE 82 HZ -0.23 0.02 -0.04 -0.04 7.32 7.03 1ng5A1 MET 83 H 0.22 0.72 0.29 -0.55 8.47 9.16 1ng5A1 MET 83 HA 0.05 0.13 0.84 -0.75 4.52 4.78 1ng5A1 MET 83 HB2 0.08 -0.05 -0.09 -0.04 2.15 2.04 1ng5A1 MET 83 HB3 0.13 0.01 -0.01 -0.04 2.03 2.11 1ng5A1 MET 83 HG2 0.06 0.22 -0.23 -0.04 2.63 2.63 1ng5A1 MET 83 HG3 -0.01 -0.04 -0.10 -0.04 2.56 2.37 1ng5A1 MET 83 HE3 0.04 -0.00 -0.21 -0.04 2.10 1.89 1ng5A1 ASP 84 H 0.11 0.99 0.43 -0.55 8.40 9.37 1ng5A1 ASP 84 HA 0.44 -0.05 0.39 -0.75 4.63 4.66 1ng5A1 ASP 84 HB2 0.19 0.13 0.20 -0.04 2.71 3.18 1ng5A1 ASP 84 HB3 0.00 -0.09 0.20 -0.04 2.70 2.77 1ng5A1 PHE 85 H 0.39 0.02 0.09 -0.55 8.34 8.29 1ng5A1 PHE 85 HA 0.08 0.20 0.33 -0.75 4.62 4.48 1ng5A1 PHE 85 HB2 0.02 0.18 -0.13 -0.04 3.15 3.17 1ng5A1 PHE 85 HB3 0.03 -0.13 -0.27 -0.04 3.06 2.65 1ng5A1 PHE 85 HD2 0.03 -0.01 -0.11 -0.04 7.28 7.15 1ng5A1 PHE 85 HE2 0.01 0.00 -0.01 -0.04 7.38 7.35 1ng5A1 PHE 85 HZ 0.01 0.01 0.00 -0.04 7.32 7.29 1ng5A1 ARG 86 H -0.64 -0.09 -0.48 -0.55 8.46 6.70 1ng5A1 ARG 86 HA -0.39 0.13 0.51 -0.75 4.34 3.84 1ng5A1 ARG 86 HB2 -0.36 -0.02 0.00 -0.04 1.90 1.48 1ng5A1 ARG 86 HB3 -0.30 -0.00 0.02 -0.04 1.80 1.48 1ng5A1 ARG 86 HG2 -0.67 0.04 -0.00 -0.04 1.67 1.00 1ng5A1 ARG 86 HG3 -1.87 -0.10 -0.02 -0.04 1.67 -0.36 1ng5A1 ARG 86 HD2 -0.22 -0.01 0.02 -0.04 3.22 2.97 1ng5A1 ARG 86 HD3 -0.19 -0.01 0.01 -0.04 3.22 2.99 1ng5A1 ASN 87 H -0.11 0.31 -0.20 -0.55 8.53 7.99 1ng5A1 ASN 87 HA -0.09 0.01 0.50 -0.75 4.76 4.44 1ng5A1 ASN 87 HB2 -0.03 0.15 0.04 -0.04 2.88 3.00 1ng5A1 ASN 87 HB3 -0.05 0.06 -0.08 -0.04 2.79 2.68 1ng5A1 ASN 87 HD21 -0.07 0.35 0.24 -0.04 7.03 7.51 1ng5A1 ASN 87 HD22 -0.08 -0.04 0.06 -0.04 7.74 7.64 1ng5A1 GLU 88 H -0.06 0.11 0.16 -0.55 8.60 8.27 1ng5A1 GLU 88 HA -0.01 0.13 0.67 -0.75 4.29 4.33 1ng5A1 GLU 88 HB2 -0.04 0.09 -0.04 -0.04 2.09 2.06 1ng5A1 GLU 88 HB3 -0.07 0.07 0.02 -0.04 1.99 1.97 1ng5A1 GLU 88 HG2 -0.08 -0.28 -0.40 -0.04 2.34 1.54 1ng5A1 GLU 88 HG3 -0.05 -0.03 -0.01 -0.04 2.34 2.22 1ng5A1 LEU 89 H -0.01 0.10 0.06 -0.55 8.37 7.97 1ng5A1 LEU 89 HA -0.01 0.24 0.80 -0.75 4.35 4.63 1ng5A1 LEU 89 HB2 0.11 -0.03 0.09 -0.04 1.64 1.78 1ng5A1 LEU 89 HB3 0.19 0.01 -0.10 -0.04 1.64 1.69 1ng5A1 LEU 89 HG 0.09 0.01 -0.20 -0.04 1.64 1.50 1ng5A1 LEU 89 HD13 0.13 -0.02 -0.00 -0.04 0.93 1.00 1ng5A1 LEU 89 HD23 0.14 0.01 -0.10 -0.04 0.89 0.89 1ng5A1 LYS 90 H -0.21 0.05 0.06 -0.55 8.42 7.76 1ng5A1 LYS 90 HA -1.09 0.07 0.35 -0.75 4.32 2.90 1ng5A1 LYS 90 HB2 -0.37 -0.02 0.12 -0.04 1.87 1.56 1ng5A1 LYS 90 HB3 -0.21 -0.03 0.04 -0.04 1.79 1.55 1ng5A1 LYS 90 HG2 -0.21 0.04 -0.12 -0.04 1.46 1.13 1ng5A1 LYS 90 HG3 -0.55 0.02 0.04 -0.04 1.46 0.93 1ng5A1 LYS 90 HD2 -0.08 -0.00 -0.02 -0.04 1.69 1.55 1ng5A1 LYS 90 HD3 -0.05 0.02 -0.01 -0.04 1.68 1.60 1ng5A1 LYS 90 HE2 0.11 0.01 0.01 -0.04 2.99 3.07 1ng5A1 LYS 90 HE3 -0.03 -0.04 0.02 -0.04 2.99 2.90 1ng5A1 ASN 91 H -0.13 -0.01 -0.47 -0.55 8.53 7.37 1ng5A1 ASN 91 HA -0.08 0.22 0.76 -0.75 4.76 4.92 1ng5A1 ASN 91 HB2 -0.08 -0.01 -0.11 -0.04 2.88 2.63 1ng5A1 ASN 91 HB3 -0.08 -0.07 0.05 -0.04 2.79 2.65 1ng5A1 ASN 91 HD21 -0.06 -0.00 -0.04 -0.04 7.03 6.89 1ng5A1 ASN 91 HD22 -0.05 -0.05 -0.03 -0.04 7.74 7.57 1ng5A1 LEU 92 H -0.05 0.26 -0.22 -0.55 8.37 7.81 1ng5A1 LEU 92 HA -0.07 0.14 0.30 -0.75 4.35 3.97 1ng5A1 LEU 92 HB2 -0.02 -0.04 0.05 -0.04 1.64 1.59 1ng5A1 LEU 92 HB3 -0.06 0.08 -0.04 -0.04 1.64 1.58 1ng5A1 LEU 92 HG -0.04 0.23 0.04 -0.04 1.64 1.84 1ng5A1 LEU 92 HD13 -0.18 -0.02 -0.09 -0.04 0.93 0.60 1ng5A1 LEU 92 HD23 -0.06 0.09 0.08 -0.04 0.89 0.96 1ng5A1 ASN 93 H -0.08 0.01 0.14 -0.55 8.53 8.05 1ng5A1 ASN 93 HA -0.20 0.10 0.47 -0.75 4.76 4.37 1ng5A1 ASN 93 HB2 -0.08 0.07 -0.05 -0.04 2.88 2.78 1ng5A1 ASN 93 HB3 -0.15 -0.07 0.13 -0.04 2.79 2.66 1ng5A1 ASN 93 HD21 -0.09 -0.01 0.04 -0.04 7.03 6.92 1ng5A1 ASN 93 HD22 -0.13 0.08 -0.00 -0.04 7.74 7.65 1ng5A1 HIS 94 H -0.28 0.07 0.19 -0.55 8.41 7.85 1ng5A1 HIS 94 HA -0.14 0.09 0.44 -0.75 4.63 4.26 1ng5A1 HIS 94 HB2 0.05 0.17 0.27 -0.04 3.26 3.71 1ng5A1 HIS 94 HB3 -0.50 -0.01 -0.01 -0.04 3.20 2.64 1ng5A1 HIS 94 HD2 -0.34 0.13 0.01 -0.04 6.97 6.73 1ng5A1 HIS 94 HE1 -0.04 0.08 0.06 -0.04 7.75 7.80 1ng5A1 ASN 95 H 0.11 0.40 0.06 -0.55 8.53 8.56 1ng5A1 ASN 95 HA 0.13 0.33 0.87 -0.75 4.76 5.35 1ng5A1 ASN 95 HB2 0.35 -0.05 -0.16 -0.04 2.88 2.99 1ng5A1 ASN 95 HB3 0.19 0.17 0.09 -0.04 2.79 3.20 1ng5A1 ASN 95 HD21 0.20 0.00 -0.15 -0.04 7.03 7.04 1ng5A1 ASN 95 HD22 0.12 0.36 -0.13 -0.04 7.74 8.05 1ng5A1 THR 96 H -0.01 0.60 0.25 -0.55 8.28 8.57 1ng5A1 THR 96 HA -0.07 0.05 0.89 -0.75 4.39 4.51 1ng5A1 THR 96 HB -0.14 -0.02 -0.06 -0.04 4.32 4.06 1ng5A1 THR 96 HG23 -0.08 -0.00 -0.07 -0.04 1.22 1.03 1ng5A1 ILE 97 H -0.09 0.11 0.16 -0.55 8.25 7.88 1ng5A1 ILE 97 HA -0.19 0.42 1.17 -0.75 4.18 4.83 1ng5A1 ILE 97 HB -0.20 -0.14 0.09 -0.04 1.89 1.60 1ng5A1 ILE 97 HG12 -0.04 -0.03 -0.11 -0.04 1.49 1.28 1ng5A1 ILE 97 HG13 -0.04 0.03 -0.32 -0.04 1.21 0.84 1ng5A1 ILE 97 HG23 -0.68 0.02 -0.17 -0.04 0.93 0.05 1ng5A1 ILE 97 HD13 -0.04 0.00 -0.19 -0.04 0.88 0.60 1ng5A1 LEU 98 H -0.27 0.54 0.37 -0.55 8.37 8.46 1ng5A1 LEU 98 HA -0.16 0.24 1.13 -0.75 4.35 4.80 1ng5A1 LEU 98 HB2 -0.06 0.02 -0.16 -0.04 1.64 1.41 1ng5A1 LEU 98 HB3 -0.08 -0.05 -0.19 -0.04 1.64 1.28 1ng5A1 LEU 98 HG -0.15 0.05 -0.08 -0.04 1.64 1.42 1ng5A1 LEU 98 HD13 0.20 -0.02 -0.11 -0.04 0.93 0.95 1ng5A1 LEU 98 HD23 -0.05 -0.01 -0.21 -0.04 0.89 0.58 1ng5A1 TYR 99 H -0.41 0.73 0.40 -0.55 8.29 8.46 1ng5A1 TYR 99 HA -0.02 0.43 1.12 -0.75 4.56 5.34 1ng5A1 TYR 99 HB2 -1.44 -0.05 -0.02 -0.04 3.06 1.51 1ng5A1 TYR 99 HB3 -0.29 0.01 -0.03 -0.04 2.98 2.62 1ng5A1 TYR 99 HD2 -0.31 0.13 -0.13 -0.04 7.15 6.81 1ng5A1 TYR 99 HE2 0.05 -0.06 -0.07 -0.04 6.85 6.73 1ng5A1 GLY 100 H 0.03 0.44 0.31 -0.55 8.43 8.67 1ng5A1 GLY 100 HA2 -0.26 0.24 0.62 -0.51 4.01 4.10 1ng5A1 GLY 100 HA3 -1.01 -0.03 0.34 -0.51 4.01 2.80 1ng5A1 HIS 101 H 0.11 0.28 0.16 -0.55 8.41 8.41 1ng5A1 HIS 101 HA 0.07 0.22 0.55 -0.75 4.63 4.72 1ng5A1 HIS 101 HB2 -0.02 0.03 0.13 -0.04 3.26 3.36 1ng5A1 HIS 101 HB3 0.03 -0.12 0.03 -0.04 3.20 3.08 1ng5A1 HIS 101 HD2 0.04 0.12 0.04 -0.04 6.97 7.13 1ng5A1 HIS 101 HE1 0.05 -0.14 -0.13 -0.04 7.75 7.48 1ng5A1 HIS 102 H 0.19 0.30 0.05 -0.55 8.41 8.40 1ng5A1 HIS 102 HA 0.07 0.01 0.58 -0.75 4.63 4.54 1ng5A1 HIS 102 HB2 0.07 0.14 -0.07 -0.04 3.26 3.36 1ng5A1 HIS 102 HB3 0.04 0.05 0.14 -0.04 3.20 3.39 1ng5A1 HIS 102 HD2 0.01 0.04 -0.00 -0.04 6.97 6.97 1ng5A1 HIS 102 HE1 -0.01 -0.00 -0.00 -0.04 7.75 7.69 1ng5A1 VAL 103 H 0.09 0.12 -0.07 -0.55 8.24 7.83 1ng5A1 VAL 103 HA -0.06 0.23 0.63 -0.75 4.13 4.17 1ng5A1 VAL 103 HB 0.04 -0.04 -0.01 -0.04 2.12 2.08 1ng5A1 VAL 103 HG13 0.02 -0.01 -0.29 -0.04 0.97 0.65 1ng5A1 VAL 103 HG23 0.00 0.03 0.03 -0.04 0.95 0.97 1ng5A1 GLY 104 H 0.04 -0.06 -0.14 -0.55 8.43 7.72 1ng5A1 GLY 104 HA2 0.04 -0.02 0.30 -0.51 4.01 3.83 1ng5A1 GLY 104 HA3 -0.03 0.24 0.57 -0.51 4.01 4.27 1ng5A1 ASP 105 H 0.06 -0.11 0.05 -0.55 8.40 7.85 1ng5A1 ASP 105 HA 0.04 0.22 0.46 -0.75 4.63 4.60 1ng5A1 ASP 105 HB2 0.04 0.05 0.11 -0.04 2.71 2.86 1ng5A1 ASP 105 HB3 0.03 0.17 -0.22 -0.04 2.70 2.64 1ng5A1 ASN 106 H 0.06 0.05 0.06 -0.55 8.53 8.16 1ng5A1 ASN 106 HA 0.07 -0.04 0.30 -0.75 4.76 4.33 1ng5A1 ASN 106 HB2 0.05 0.01 -0.07 -0.04 2.88 2.83 1ng5A1 ASN 106 HB3 0.06 0.18 0.03 -0.04 2.79 3.02 1ng5A1 ASN 106 HD21 0.05 -0.01 0.03 -0.04 7.03 7.06 1ng5A1 ASN 106 HD22 0.05 0.06 0.01 -0.04 7.74 7.82 1ng5A1 THR 107 H 0.09 -0.01 -0.08 -0.55 8.28 7.74 1ng5A1 THR 107 HA 0.18 0.27 0.68 -0.75 4.39 4.77 1ng5A1 THR 107 HB 0.07 0.01 0.06 -0.04 4.32 4.42 1ng5A1 THR 107 HG23 0.09 0.11 -0.28 -0.04 1.22 1.10 1ng5A1 MET 108 H -0.08 0.22 0.06 -0.55 8.47 8.13 1ng5A1 MET 108 HA -0.61 0.09 0.30 -0.75 4.52 3.55 1ng5A1 MET 108 HB2 -0.05 0.11 0.01 -0.04 2.15 2.18 1ng5A1 MET 108 HB3 -0.29 0.04 0.14 -0.04 2.03 1.87 1ng5A1 MET 108 HG2 -0.14 -0.12 -0.24 -0.04 2.63 2.09 1ng5A1 MET 108 HG3 -0.17 0.21 -0.06 -0.04 2.56 2.49 1ng5A1 MET 108 HE3 -0.48 0.08 -0.06 -0.04 2.10 1.59 1ng5A1 PHE 109 H 0.06 0.53 0.17 -0.55 8.34 8.55 1ng5A1 PHE 109 HA -0.00 0.16 0.84 -0.75 4.62 4.85 1ng5A1 PHE 109 HB2 -0.02 0.24 -0.11 -0.04 3.15 3.21 1ng5A1 PHE 109 HB3 -0.07 -0.08 0.10 -0.04 3.06 2.97 1ng5A1 PHE 109 HD2 -0.05 0.12 -0.28 -0.04 7.28 7.02 1ng5A1 PHE 109 HE2 -0.10 0.07 -0.21 -0.04 7.38 7.10 1ng5A1 PHE 109 HZ -0.12 0.03 -0.22 -0.04 7.32 6.96 1ng5A1 ASP 110 H 0.15 0.46 -0.45 -0.55 8.40 8.02 1ng5A1 ASP 110 HA 0.13 0.10 0.55 -0.75 4.63 4.65 1ng5A1 ASP 110 HB2 0.10 0.02 0.07 -0.04 2.71 2.86 1ng5A1 ASP 110 HB3 0.09 0.06 0.06 -0.04 2.70 2.86 1ng5A1 VAL 111 H 0.07 0.19 -0.30 -0.55 8.24 7.65 1ng5A1 VAL 111 HA -0.15 0.07 0.28 -0.75 4.13 3.57 1ng5A1 VAL 111 HB 0.06 -0.07 0.01 -0.04 2.12 2.08 1ng5A1 VAL 111 HG13 0.08 0.03 -0.23 -0.04 0.97 0.81 1ng5A1 VAL 111 HG23 -0.04 0.03 -0.04 -0.04 0.95 0.85 1ng5A1 LEU 112 H -0.11 0.25 -0.56 -0.55 8.37 7.40 1ng5A1 LEU 112 HA -0.03 0.08 0.24 -0.75 4.35 3.88 1ng5A1 LEU 112 HB2 -0.25 0.09 -0.03 -0.04 1.64 1.41 1ng5A1 LEU 112 HB3 -0.27 0.02 -0.18 -0.04 1.64 1.18 1ng5A1 LEU 112 HG -0.43 -0.03 -0.05 -0.04 1.64 1.09 1ng5A1 LEU 112 HD13 -0.57 0.01 -0.25 -0.04 0.93 0.08 1ng5A1 LEU 112 HD23 -0.50 -0.01 -0.13 -0.04 0.89 0.21 1ng5A1 GLU 113 H -0.25 0.31 -0.35 -0.55 8.60 7.77 1ng5A1 GLU 113 HA -0.19 0.07 0.32 -0.75 4.29 3.73 1ng5A1 GLU 113 HB2 -0.33 -0.02 0.09 -0.04 2.09 1.79 1ng5A1 GLU 113 HB3 -0.18 0.09 0.07 -0.04 1.99 1.93 1ng5A1 GLU 113 HG2 -0.10 -0.00 -0.16 -0.04 2.34 2.04 1ng5A1 GLU 113 HG3 -0.10 0.01 0.02 -0.04 2.34 2.23 1ng5A1 ASP 114 H -0.38 0.29 -0.34 -0.55 8.40 7.42 1ng5A1 ASP 114 HA -0.39 0.02 0.40 -0.75 4.63 3.90 1ng5A1 ASP 114 HB2 -1.39 0.30 0.11 -0.04 2.71 1.69 1ng5A1 ASP 114 HB3 -2.53 -0.03 -0.02 -0.04 2.70 0.08 1ng5A1 TYR 115 H -0.26 0.35 -0.37 -0.55 8.29 7.46 1ng5A1 TYR 115 HA 0.09 0.04 0.36 -0.75 4.56 4.30 1ng5A1 TYR 115 HB2 -0.17 0.21 0.05 -0.04 3.06 3.11 1ng5A1 TYR 115 HB3 -0.04 -0.03 0.04 -0.04 2.98 2.90 1ng5A1 TYR 115 HD2 0.07 -0.04 -0.09 -0.04 7.15 7.06 1ng5A1 TYR 115 HE2 0.11 0.08 -0.10 -0.04 6.85 6.90 1ng5A1 LEU 116 H -0.11 0.27 -0.88 -0.55 8.37 7.11 1ng5A1 LEU 116 HA -0.01 0.13 0.55 -0.75 4.35 4.26 1ng5A1 LEU 116 HB2 -0.07 0.23 0.09 -0.04 1.64 1.86 1ng5A1 LEU 116 HB3 -0.03 -0.07 0.08 -0.04 1.64 1.57 1ng5A1 LEU 116 HG -0.10 0.05 -0.10 -0.04 1.64 1.45 1ng5A1 LEU 116 HD13 -0.07 -0.03 -0.01 -0.04 0.93 0.78 1ng5A1 LEU 116 HD23 -0.06 -0.01 -0.22 -0.04 0.89 0.57 1ng5A1 LYS 117 H -0.01 0.45 -0.15 -0.55 8.42 8.17 1ng5A1 LYS 117 HA 0.03 0.16 0.79 -0.75 4.32 4.54 1ng5A1 LYS 117 HB2 0.08 -0.01 0.16 -0.04 1.87 2.06 1ng5A1 LYS 117 HB3 0.06 -0.09 0.09 -0.04 1.79 1.81 1ng5A1 LYS 117 HG2 0.00 0.03 -0.00 -0.04 1.46 1.44 1ng5A1 LYS 117 HG3 -0.04 0.01 -0.07 -0.04 1.46 1.33 1ng5A1 LYS 117 HD2 0.03 -0.04 0.02 -0.04 1.69 1.66 1ng5A1 LYS 117 HD3 -0.03 0.00 -0.00 -0.04 1.68 1.61 1ng5A1 LYS 117 HE2 -0.20 -0.02 0.20 -0.04 2.99 2.93 1ng5A1 LYS 117 HE3 0.01 -0.01 0.15 -0.04 2.99 3.10 1ng5A1 GLN 118 H 0.06 0.21 0.15 -0.55 8.47 8.34 1ng5A1 GLN 118 HA 0.13 0.15 0.39 -0.75 4.36 4.27 1ng5A1 GLN 118 HB2 0.04 0.11 0.16 -0.04 2.15 2.43 1ng5A1 GLN 118 HB3 0.06 -0.04 0.14 -0.04 2.02 2.13 1ng5A1 GLN 118 HG2 0.05 0.02 0.03 -0.04 2.40 2.46 1ng5A1 GLN 118 HG3 0.11 -0.03 -0.14 -0.04 2.39 2.29 1ng5A1 GLN 118 HE21 -0.03 0.45 0.19 -0.04 6.97 7.55 1ng5A1 GLN 118 HE22 0.16 -0.06 0.07 -0.04 7.69 7.82 1ng5A1 SER 119 H 0.10 0.07 -0.14 -0.55 8.46 7.93 1ng5A1 SER 119 HA 0.08 0.11 0.41 -0.75 4.49 4.34 1ng5A1 SER 119 HB2 0.06 0.06 -0.10 -0.04 3.95 3.94 1ng5A1 SER 119 HB3 0.05 0.04 0.06 -0.04 3.93 4.04 1ng5A1 PHE 120 H 0.23 0.14 -0.26 -0.55 8.34 7.88 1ng5A1 PHE 120 HA 0.09 0.07 0.41 -0.75 4.62 4.43 1ng5A1 PHE 120 HB2 -0.06 -0.09 0.07 -0.04 3.15 3.02 1ng5A1 PHE 120 HB3 -0.09 0.29 0.08 -0.04 3.06 3.30 1ng5A1 PHE 120 HD2 -0.42 0.02 -0.30 -0.04 7.28 6.55 1ng5A1 PHE 120 HE2 -0.90 0.01 -0.11 -0.04 7.38 6.34 1ng5A1 PHE 120 HZ -0.65 -0.05 -0.09 -0.04 7.32 6.48 1ng5A1 TYR 121 H 0.34 0.37 -0.22 -0.55 8.29 8.23 1ng5A1 TYR 121 HA 0.27 0.06 0.23 -0.75 4.56 4.36 1ng5A1 TYR 121 HB2 0.24 0.06 0.02 -0.04 3.06 3.34 1ng5A1 TYR 121 HB3 0.13 0.12 0.12 -0.04 2.98 3.31 1ng5A1 TYR 121 HD2 0.17 0.01 -0.12 -0.04 7.15 7.17 1ng5A1 TYR 121 HE2 0.08 0.06 -0.08 -0.04 6.85 6.87 1ng5A1 GLU 122 H 0.14 0.39 -0.25 -0.55 8.60 8.33 1ng5A1 GLU 122 HA -0.16 0.02 0.36 -0.75 4.29 3.76 1ng5A1 GLU 122 HB2 0.00 0.09 0.05 -0.04 2.09 2.18 1ng5A1 GLU 122 HB3 -0.00 -0.06 0.07 -0.04 1.99 1.96 1ng5A1 GLU 122 HG2 0.19 0.41 0.13 -0.04 2.34 3.03 1ng5A1 GLU 122 HG3 0.08 -0.09 -0.00 -0.04 2.34 2.29 1ng5A1 LYS 123 H -0.17 0.36 -0.44 -0.55 8.42 7.62 1ng5A1 LYS 123 HA -0.27 0.13 0.87 -0.75 4.32 4.30 1ng5A1 LYS 123 HB2 -0.50 0.05 0.05 -0.04 1.87 1.43 1ng5A1 LYS 123 HB3 -0.41 -0.06 0.15 -0.04 1.79 1.43 1ng5A1 LYS 123 HG2 -0.14 -0.04 -0.05 -0.04 1.46 1.19 1ng5A1 LYS 123 HG3 -0.11 0.09 -0.03 -0.04 1.46 1.37 1ng5A1 LYS 123 HD2 -0.10 -0.00 -0.02 -0.04 1.69 1.53 1ng5A1 LYS 123 HD3 -0.12 -0.04 -0.00 -0.04 1.68 1.48 1ng5A1 LYS 123 HE2 -0.04 -0.03 -0.02 -0.04 2.99 2.86 1ng5A1 LYS 123 HE3 -0.02 0.04 -0.02 -0.04 2.99 2.96 1ng5A1 HIS 124 H -0.24 0.42 -0.34 -0.55 8.41 7.70 1ng5A1 HIS 124 HA -0.15 0.11 0.69 -0.75 4.63 4.53 1ng5A1 HIS 124 HB2 -0.43 0.02 -0.01 -0.04 3.26 2.80 1ng5A1 HIS 124 HB3 -0.10 -0.07 0.07 -0.04 3.20 3.05 1ng5A1 HIS 124 HD2 -0.19 0.05 -0.04 -0.04 6.97 6.74 1ng5A1 HIS 124 HE1 -0.60 -0.07 -0.06 -0.04 7.75 6.97 1ng5A1 LYS 125 H -0.18 0.13 -0.09 -0.55 8.42 7.73 1ng5A1 LYS 125 HA -0.28 0.13 0.47 -0.75 4.32 3.88 1ng5A1 LYS 125 HB2 -0.10 -0.05 0.09 -0.04 1.87 1.76 1ng5A1 LYS 125 HB3 -0.10 -0.04 0.07 -0.04 1.79 1.68 1ng5A1 LYS 125 HG2 -0.84 0.16 0.04 -0.04 1.46 0.77 1ng5A1 LYS 125 HG3 -0.26 0.13 0.07 -0.04 1.46 1.35 1ng5A1 LYS 125 HD2 -0.05 -0.04 0.04 -0.04 1.69 1.60 1ng5A1 LYS 125 HD3 -0.01 -0.05 0.04 -0.04 1.68 1.62 1ng5A1 LYS 125 HE2 0.08 -0.10 0.05 -0.04 2.99 2.98 1ng5A1 LYS 125 HE3 0.01 -0.01 0.03 -0.04 2.99 2.98 1ng5A1 ILE 126 H 0.01 0.09 -0.16 -0.55 8.25 7.64 1ng5A1 ILE 126 HA 0.07 0.37 1.23 -0.75 4.18 5.10 1ng5A1 ILE 126 HB 0.04 -0.04 0.04 -0.04 1.89 1.88 1ng5A1 ILE 126 HG12 0.06 0.04 -0.17 -0.04 1.49 1.38 1ng5A1 ILE 126 HG13 0.03 -0.08 -0.29 -0.04 1.21 0.83 1ng5A1 ILE 126 HG23 0.08 -0.04 -0.30 -0.04 0.93 0.63 1ng5A1 ILE 126 HD13 0.04 -0.00 -0.08 -0.04 0.88 0.80 1ng5A1 ILE 127 H 0.08 0.73 0.38 -0.55 8.25 8.89 1ng5A1 ILE 127 HA 0.14 0.17 0.99 -0.75 4.18 4.72 1ng5A1 ILE 127 HB 0.06 -0.05 0.05 -0.04 1.89 1.92 1ng5A1 ILE 127 HG12 0.19 0.01 -0.13 -0.04 1.49 1.52 1ng5A1 ILE 127 HG13 0.08 0.06 -0.15 -0.04 1.21 1.15 1ng5A1 ILE 127 HG23 0.13 0.03 -0.16 -0.04 0.93 0.89 1ng5A1 ILE 127 HD13 -0.11 -0.02 -0.12 -0.04 0.88 0.59 1ng5A1 GLU 128 H 0.17 0.71 0.42 -0.55 8.60 9.35 1ng5A1 GLU 128 HA 0.20 0.20 0.86 -0.75 4.29 4.80 1ng5A1 GLU 128 HB2 0.15 -0.02 0.11 -0.04 2.09 2.29 1ng5A1 GLU 128 HB3 0.21 0.01 0.22 -0.04 1.99 2.39 1ng5A1 GLU 128 HG2 0.25 -0.02 -0.22 -0.04 2.34 2.30 1ng5A1 GLU 128 HG3 0.18 0.04 0.05 -0.04 2.34 2.57 1ng5A1 PHE 129 H 0.31 0.64 0.33 -0.55 8.34 9.06 1ng5A1 PHE 129 HA 0.19 0.32 0.94 -0.75 4.62 5.32 1ng5A1 PHE 129 HB2 0.08 0.00 -0.22 -0.04 3.15 2.96 1ng5A1 PHE 129 HB3 0.11 -0.04 -0.08 -0.04 3.06 3.00 1ng5A1 PHE 129 HD2 -0.08 -0.03 -0.20 -0.04 7.28 6.93 1ng5A1 PHE 129 HE2 -0.13 -0.05 -0.23 -0.04 7.38 6.93 1ng5A1 PHE 129 HZ -0.06 -0.01 -0.19 -0.04 7.32 7.02 1ng5A1 ASP 130 H -0.27 0.53 0.36 -0.55 8.40 8.47 1ng5A1 ASP 130 HA 0.04 0.27 1.17 -0.75 4.63 5.35 1ng5A1 ASP 130 HB2 0.45 -0.05 -0.00 -0.04 2.71 3.06 1ng5A1 ASP 130 HB3 0.25 0.08 0.13 -0.04 2.70 3.13 1ng5A1 ASN 131 H -0.11 0.61 0.37 -0.55 8.53 8.85 1ng5A1 ASN 131 HA -1.59 0.10 0.53 -0.75 4.76 3.06 1ng5A1 ASN 131 HB2 -0.26 0.02 0.26 -0.04 2.88 2.86 1ng5A1 ASN 131 HB3 -0.37 0.14 0.04 -0.04 2.79 2.56 1ng5A1 ASN 131 HD21 0.23 0.05 -0.18 -0.04 7.03 7.09 1ng5A1 ASN 131 HD22 0.16 0.04 -0.18 -0.04 7.74 7.73 1ng5A1 LYS 132 H -0.52 0.26 0.15 -0.55 8.42 7.76 1ng5A1 LYS 132 HA -0.10 0.14 0.32 -0.75 4.32 3.93 1ng5A1 LYS 132 HB2 -0.80 0.00 0.04 -0.04 1.87 1.07 1ng5A1 LYS 132 HB3 -0.35 -0.02 0.09 -0.04 1.79 1.48 1ng5A1 LYS 132 HG2 0.06 -0.03 0.04 -0.04 1.46 1.49 1ng5A1 LYS 132 HG3 -0.20 0.04 0.11 -0.04 1.46 1.37 1ng5A1 LYS 132 HD2 0.02 0.11 0.00 -0.04 1.69 1.78 1ng5A1 LYS 132 HD3 -0.12 -0.02 0.02 -0.04 1.68 1.52 1ng5A1 LYS 132 HE2 -0.13 -0.04 0.00 -0.04 2.99 2.78 1ng5A1 LYS 132 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.88 1ng5A1 TYR 133 H -0.12 0.04 -0.49 -0.55 8.29 7.17 1ng5A1 TYR 133 HA 0.04 0.16 0.76 -0.75 4.56 4.77 1ng5A1 TYR 133 HB2 0.14 0.04 -0.08 -0.04 3.06 3.13 1ng5A1 TYR 133 HB3 0.09 0.05 0.11 -0.04 2.98 3.19 1ng5A1 TYR 133 HD2 0.03 0.05 -0.08 -0.04 7.15 7.11 1ng5A1 TYR 133 HE2 0.02 0.01 -0.03 -0.04 6.85 6.80 1ng5A1 GLY 134 H 0.06 0.44 -0.09 -0.55 8.43 8.29 1ng5A1 GLY 134 HA2 -0.02 -0.01 0.27 -0.51 4.01 3.74 1ng5A1 GLY 134 HA3 -0.13 0.20 0.79 -0.51 4.01 4.35 1ng5A1 LYS 135 H -0.15 0.06 0.22 -0.55 8.42 7.99 1ng5A1 LYS 135 HA 0.10 0.15 0.93 -0.75 4.32 4.75 1ng5A1 LYS 135 HB2 -0.03 -0.06 0.02 -0.04 1.87 1.75 1ng5A1 LYS 135 HB3 0.05 0.05 -0.01 -0.04 1.79 1.85 1ng5A1 LYS 135 HG2 0.04 0.08 -0.00 -0.04 1.46 1.53 1ng5A1 LYS 135 HG3 0.10 0.00 0.02 -0.04 1.46 1.54 1ng5A1 LYS 135 HD2 0.04 -0.25 -0.29 -0.04 1.69 1.15 1ng5A1 LYS 135 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.61 1ng5A1 LYS 135 HE2 0.12 -0.10 0.05 -0.04 2.99 3.01 1ng5A1 LYS 135 HE3 0.07 0.06 0.17 -0.04 2.99 3.25 1ng5A1 TYR 136 H 0.30 0.50 0.37 -0.55 8.29 8.91 1ng5A1 TYR 136 HA 0.11 0.08 1.10 -0.75 4.56 5.09 1ng5A1 TYR 136 HB2 0.32 0.04 -0.04 -0.04 3.06 3.35 1ng5A1 TYR 136 HB3 0.17 0.02 -0.04 -0.04 2.98 3.09 1ng5A1 TYR 136 HD2 0.11 0.06 -0.30 -0.04 7.15 6.99 1ng5A1 TYR 136 HE2 0.09 -0.01 -0.21 -0.04 6.85 6.67 1ng5A1 GLN 137 H 0.23 0.75 0.41 -0.55 8.47 9.32 1ng5A1 GLN 137 HA 0.16 0.18 0.91 -0.75 4.36 4.86 1ng5A1 GLN 137 HB2 0.11 0.02 0.16 -0.04 2.15 2.40 1ng5A1 GLN 137 HB3 0.10 -0.00 -0.09 -0.04 2.02 1.98 1ng5A1 GLN 137 HG2 0.09 0.02 -0.06 -0.04 2.40 2.41 1ng5A1 GLN 137 HG3 0.09 -0.04 -0.13 -0.04 2.39 2.27 1ng5A1 GLN 137 HE21 0.04 -0.01 -0.05 -0.04 6.97 6.91 1ng5A1 GLN 137 HE22 0.05 -0.00 -0.07 -0.04 7.69 7.63 1ng5A1 LEU 138 H 0.13 0.77 0.27 -0.55 8.37 8.99 1ng5A1 LEU 138 HA 0.08 0.22 0.74 -0.75 4.35 4.65 1ng5A1 LEU 138 HB2 0.06 -0.09 0.18 -0.04 1.64 1.75 1ng5A1 LEU 138 HB3 -0.01 -0.02 -0.09 -0.04 1.64 1.48 1ng5A1 LEU 138 HG 0.16 0.06 -0.33 -0.04 1.64 1.49 1ng5A1 LEU 138 HD13 -0.07 -0.02 -0.21 -0.04 0.93 0.59 1ng5A1 LEU 138 HD23 -0.03 0.02 -0.27 -0.04 0.89 0.56 1ng5A1 GLN 139 H 0.11 0.62 0.11 -0.55 8.47 8.76 1ng5A1 GLN 139 HA 0.09 0.23 0.88 -0.75 4.36 4.81 1ng5A1 GLN 139 HB2 0.13 -0.04 0.23 -0.04 2.15 2.42 1ng5A1 GLN 139 HB3 0.12 0.05 0.05 -0.04 2.02 2.20 1ng5A1 GLN 139 HG2 0.07 -0.01 -0.08 -0.04 2.40 2.35 1ng5A1 GLN 139 HG3 0.09 -0.00 -0.11 -0.04 2.39 2.32 1ng5A1 GLN 139 HE21 0.05 -0.01 -0.03 -0.04 6.97 6.93 1ng5A1 GLN 139 HE22 0.06 -0.02 -0.06 -0.04 7.69 7.63 1ng5A1 VAL 140 H 0.08 0.55 0.33 -0.55 8.24 8.65 1ng5A1 VAL 140 HA -0.07 0.03 0.44 -0.75 4.13 3.77 1ng5A1 VAL 140 HB 0.24 0.07 0.14 -0.04 2.12 2.53 1ng5A1 VAL 140 HG13 -0.15 -0.02 -0.09 -0.04 0.97 0.68 1ng5A1 VAL 140 HG23 -0.32 0.02 -0.02 -0.04 0.95 0.58 1ng5A1 PHE 141 H -0.37 0.49 0.47 -0.55 8.34 8.38 1ng5A1 PHE 141 HA 0.00 0.10 0.68 -0.75 4.62 4.65 1ng5A1 PHE 141 HB2 -0.02 0.05 0.12 -0.04 3.15 3.26 1ng5A1 PHE 141 HB3 0.03 0.02 -0.18 -0.04 3.06 2.88 1ng5A1 PHE 141 HD2 -0.02 0.04 -0.09 -0.04 7.28 7.16 1ng5A1 PHE 141 HE2 -0.04 -0.02 -0.35 -0.04 7.38 6.93 1ng5A1 PHE 141 HZ -0.02 -0.04 -0.21 -0.04 7.32 7.01 1ng5A1 SER 142 H -0.38 0.17 0.29 -0.55 8.46 8.00 1ng5A1 SER 142 HA -0.13 0.12 0.62 -0.75 4.49 4.35 1ng5A1 SER 142 HB2 -0.20 0.16 -0.22 -0.04 3.95 3.64 1ng5A1 SER 142 HB3 -0.48 -0.15 -0.01 -0.04 3.93 3.26 1ng5A1 ALA 143 H -0.03 0.15 0.22 -0.55 8.40 8.20 1ng5A1 ALA 143 HA -0.29 0.34 0.95 -0.75 4.34 4.59 1ng5A1 ALA 143 HB3 -0.06 0.01 -0.03 -0.04 1.41 1.29 1ng5A1 TYR 144 H -0.62 0.61 0.35 -0.55 8.29 8.07 1ng5A1 TYR 144 HA -0.10 0.14 0.81 -0.75 4.56 4.66 1ng5A1 TYR 144 HB2 -0.09 0.09 0.11 -0.04 3.06 3.12 1ng5A1 TYR 144 HB3 -0.11 0.15 -0.19 -0.04 2.98 2.79 1ng5A1 TYR 144 HD2 -0.15 0.01 -0.42 -0.04 7.15 6.55 1ng5A1 TYR 144 HE2 -0.20 -0.03 -0.16 -0.04 6.85 6.42 1ng5A1 LYS 145 H 0.07 0.22 0.25 -0.55 8.42 8.40 1ng5A1 LYS 145 HA -0.08 0.16 1.06 -0.75 4.32 4.70 1ng5A1 LYS 145 HB2 0.01 -0.01 0.21 -0.04 1.87 2.04 1ng5A1 LYS 145 HB3 0.00 0.04 0.10 -0.04 1.79 1.89 1ng5A1 LYS 145 HG2 -0.05 0.01 0.04 -0.04 1.46 1.41 1ng5A1 LYS 145 HG3 -0.03 -0.01 0.02 -0.04 1.46 1.39 1ng5A1 LYS 145 HD2 -0.01 -0.02 0.00 -0.04 1.69 1.62 1ng5A1 LYS 145 HD3 -0.00 0.01 0.04 -0.04 1.68 1.68 1ng5A1 LYS 145 HE2 0.02 -0.04 -0.00 -0.04 2.99 2.92 1ng5A1 LYS 145 HE3 0.01 0.02 0.01 -0.04 2.99 3.00 1ng5A1 THR 146 H -0.02 0.63 0.27 -0.55 8.28 8.61 1ng5A1 THR 146 HA 0.08 0.17 0.70 -0.75 4.39 4.60 1ng5A1 THR 146 HB 0.27 0.09 -0.23 -0.04 4.32 4.41 1ng5A1 THR 146 HG23 -0.05 0.02 -0.16 -0.04 1.22 0.99 1ng5A1 THR 147 H 0.15 0.24 0.23 -0.55 8.28 8.35 1ng5A1 THR 147 HA 0.09 0.31 0.83 -0.75 4.39 4.86 1ng5A1 THR 147 HB 0.07 -0.07 0.02 -0.04 4.32 4.30 1ng5A1 THR 147 HG23 0.06 -0.01 0.05 -0.04 1.22 1.27 1ng5A1 THR 148 H 0.08 0.26 0.20 -0.55 8.28 8.26 1ng5A1 THR 148 HA 0.10 0.16 0.55 -0.75 4.39 4.45 1ng5A1 THR 148 HB 0.03 -0.01 0.09 -0.04 4.32 4.40 1ng5A1 THR 148 HG23 0.06 0.06 0.02 -0.04 1.22 1.32 1ng5A1 LYS 149 H 0.07 -0.01 -0.33 -0.55 8.42 7.60 1ng5A1 LYS 149 HA 0.03 0.13 0.47 -0.75 4.32 4.20 1ng5A1 LYS 149 HB2 0.05 0.00 -0.06 -0.04 1.87 1.82 1ng5A1 LYS 149 HB3 0.03 0.04 0.04 -0.04 1.79 1.86 1ng5A1 LYS 149 HG2 0.03 0.05 -0.03 -0.04 1.46 1.47 1ng5A1 LYS 149 HG3 0.04 -0.13 -0.00 -0.04 1.46 1.33 1ng5A1 LYS 149 HD2 0.04 0.01 -0.03 -0.04 1.69 1.67 1ng5A1 LYS 149 HD3 0.03 0.03 -0.02 -0.04 1.68 1.68 1ng5A1 LYS 149 HE2 0.03 0.03 -0.01 -0.04 2.99 2.99 1ng5A1 LYS 149 HE3 0.04 -0.07 -0.01 -0.04 2.99 2.90 1ng5A1 ASP 150 H 0.11 0.16 -0.33 -0.55 8.40 7.79 1ng5A1 ASP 150 HA 0.08 0.13 0.69 -0.75 4.63 4.77 1ng5A1 ASP 150 HB2 0.10 0.04 -0.02 -0.04 2.71 2.79 1ng5A1 ASP 150 HB3 0.17 -0.07 0.10 -0.04 2.70 2.86 1ng5A1 ASN 151 H 0.05 0.20 0.01 -0.55 8.53 8.25 1ng5A1 ASN 151 HA -0.26 0.23 1.00 -0.75 4.76 4.98 1ng5A1 ASN 151 HB2 -0.10 -0.05 -0.03 -0.04 2.88 2.66 1ng5A1 ASN 151 HB3 -0.05 0.11 -0.05 -0.04 2.79 2.75 1ng5A1 ASN 151 HD21 -0.02 0.00 0.00 -0.04 7.03 6.97 1ng5A1 ASN 151 HD22 -0.04 0.02 -0.05 -0.04 7.74 7.63 1ng5A1 TYR 152 H -0.72 0.40 0.07 -0.55 8.29 7.48 1ng5A1 TYR 152 HA 0.48 0.13 0.48 -0.75 4.56 4.89 1ng5A1 TYR 152 HB2 0.18 0.03 0.02 -0.04 3.06 3.24 1ng5A1 TYR 152 HB3 0.18 0.03 -0.07 -0.04 2.98 3.08 1ng5A1 TYR 152 HD2 0.08 -0.00 -0.22 -0.04 7.15 6.97 1ng5A1 TYR 152 HE2 0.03 0.08 -0.07 -0.04 6.85 6.85 1ng5A1 ILE 153 H -0.23 -0.05 -0.53 -0.55 8.25 6.89 1ng5A1 ILE 153 HA 0.01 0.20 0.45 -0.75 4.18 4.09 1ng5A1 ILE 153 HB -0.15 -0.01 -0.02 -0.04 1.89 1.67 1ng5A1 ILE 153 HG12 -0.11 0.07 -0.13 -0.04 1.49 1.27 1ng5A1 ILE 153 HG13 -1.16 -0.16 -0.10 -0.04 1.21 -0.25 1ng5A1 ILE 153 HG23 0.07 -0.00 0.05 -0.04 0.93 1.00 1ng5A1 ILE 153 HD13 -0.12 0.02 -0.04 -0.04 0.88 0.71 1ng5A1 ARG 154 H -0.01 0.15 -0.63 -0.55 8.46 7.42 1ng5A1 ARG 154 HA -0.22 0.00 0.49 -0.75 4.34 3.86 1ng5A1 ARG 154 HB2 -0.69 0.03 -0.04 -0.04 1.90 1.17 1ng5A1 ARG 154 HB3 -0.77 0.04 -0.09 -0.04 1.80 0.93 1ng5A1 ARG 154 HG2 -0.19 -0.03 -0.01 -0.04 1.67 1.39 1ng5A1 ARG 154 HG3 -0.06 0.10 -0.05 -0.04 1.67 1.62 1ng5A1 ARG 154 HD2 0.01 -0.00 0.01 -0.04 3.22 3.20 1ng5A1 ARG 154 HD3 -0.05 0.01 -0.02 -0.04 3.22 3.12 1ng5A1 THR 155 H -0.25 0.06 0.18 -0.55 8.28 7.72 1ng5A1 THR 155 HA -0.11 0.31 0.60 -0.75 4.39 4.44 1ng5A1 THR 155 HB -0.18 -0.07 0.17 -0.04 4.32 4.20 1ng5A1 THR 155 HG23 -0.13 0.01 -0.16 -0.04 1.22 0.90 1ng5A1 ASP 156 H -0.35 0.12 0.12 -0.55 8.40 7.74 1ng5A1 ASP 156 HA 0.16 0.18 0.88 -0.75 4.63 5.10 1ng5A1 ASP 156 HB2 -0.11 -0.01 -0.02 -0.04 2.71 2.53 1ng5A1 ASP 156 HB3 0.05 0.04 0.08 -0.04 2.70 2.83 1ng5A1 PHE 157 H 0.35 0.24 0.13 -0.55 8.34 8.51 1ng5A1 PHE 157 HA -0.06 0.18 0.89 -0.75 4.62 4.88 1ng5A1 PHE 157 HB2 -0.25 0.02 -0.03 -0.04 3.15 2.85 1ng5A1 PHE 157 HB3 -0.04 -0.11 -0.06 -0.04 3.06 2.81 1ng5A1 PHE 157 HD2 -0.21 -0.03 -0.20 -0.04 7.28 6.80 1ng5A1 PHE 157 HE2 -0.49 0.06 -0.22 -0.04 7.38 6.70 1ng5A1 PHE 157 HZ -1.24 0.12 -0.22 -0.04 7.32 5.94 1ng5A1 GLU 158 H 0.07 0.16 0.15 -0.55 8.60 8.43 1ng5A1 GLU 158 HA 0.03 0.11 0.38 -0.75 4.29 4.06 1ng5A1 GLU 158 HB2 0.03 0.06 0.10 -0.04 2.09 2.23 1ng5A1 GLU 158 HB3 0.02 0.03 0.15 -0.04 1.99 2.16 1ng5A1 GLU 158 HG2 0.08 -0.12 0.10 -0.04 2.34 2.36 1ng5A1 GLU 158 HG3 0.05 -0.00 -0.27 -0.04 2.34 2.08 1ng5A1 ASN 159 H 0.10 0.11 -0.16 -0.55 8.53 8.03 1ng5A1 ASN 159 HA 0.05 0.24 0.43 -0.75 4.76 4.72 1ng5A1 ASN 159 HB2 0.03 -0.05 0.17 -0.04 2.88 2.99 1ng5A1 ASN 159 HB3 0.04 0.33 -0.02 -0.04 2.79 3.09 1ng5A1 ASN 159 HD21 0.03 0.04 -0.07 -0.04 7.03 6.99 1ng5A1 ASN 159 HD22 0.03 0.16 -0.14 -0.04 7.74 7.75 1ng5A1 ASP 160 H 0.03 0.29 0.16 -0.55 8.40 8.33 1ng5A1 ASP 160 HA 0.06 0.13 0.39 -0.75 4.63 4.45 1ng5A1 ASP 160 HB2 0.02 -0.01 0.12 -0.04 2.71 2.80 1ng5A1 ASP 160 HB3 0.02 0.04 0.04 -0.04 2.70 2.75 1ng5A1 GLN 161 H 0.03 0.12 -0.19 -0.55 8.47 7.88 1ng5A1 GLN 161 HA 0.00 0.12 0.43 -0.75 4.36 4.16 1ng5A1 GLN 161 HB2 0.02 0.04 0.08 -0.04 2.15 2.25 1ng5A1 GLN 161 HB3 0.03 -0.04 0.02 -0.04 2.02 2.00 1ng5A1 GLN 161 HG2 0.02 0.04 -0.02 -0.04 2.40 2.40 1ng5A1 GLN 161 HG3 0.02 0.01 -0.14 -0.04 2.39 2.24 1ng5A1 GLN 161 HE21 -0.00 0.04 0.00 -0.04 6.97 6.97 1ng5A1 GLN 161 HE22 0.01 0.02 0.00 -0.04 7.69 7.67 1ng5A1 ASP 162 H 0.06 0.09 -0.29 -0.55 8.40 7.72 1ng5A1 ASP 162 HA 0.11 0.09 0.44 -0.75 4.63 4.52 1ng5A1 ASP 162 HB2 0.10 0.01 0.12 -0.04 2.71 2.89 1ng5A1 ASP 162 HB3 0.16 0.01 0.21 -0.04 2.70 3.04 1ng5A1 TYR 163 H 0.09 0.54 0.02 -0.55 8.29 8.38 1ng5A1 TYR 163 HA -0.92 0.05 0.38 -0.75 4.56 3.31 1ng5A1 TYR 163 HB2 -0.49 -0.06 -0.01 -0.04 3.06 2.46 1ng5A1 TYR 163 HB3 -0.29 0.00 0.07 -0.04 2.98 2.72 1ng5A1 TYR 163 HD2 -1.14 -0.03 0.01 -0.04 7.15 5.95 1ng5A1 TYR 163 HE2 -0.14 0.11 -0.11 -0.04 6.85 6.67 1ng5A1 GLN 164 H -0.04 0.76 -0.18 -0.55 8.47 8.46 1ng5A1 GLN 164 HA -0.23 0.00 0.41 -0.75 4.36 3.79 1ng5A1 GLN 164 HB2 -0.06 0.04 0.13 -0.04 2.15 2.22 1ng5A1 GLN 164 HB3 -0.04 0.09 0.20 -0.04 2.02 2.23 1ng5A1 GLN 164 HG2 -0.05 -0.02 -0.01 -0.04 2.40 2.28 1ng5A1 GLN 164 HG3 -0.07 0.01 -0.13 -0.04 2.39 2.15 1ng5A1 GLN 164 HE21 -0.07 -0.04 0.04 -0.04 6.97 6.85 1ng5A1 GLN 164 HE22 -0.05 0.00 0.01 -0.04 7.69 7.60 1ng5A1 GLN 165 H -0.00 0.49 -0.16 -0.55 8.47 8.25 1ng5A1 GLN 165 HA -0.01 0.01 0.40 -0.75 4.36 4.00 1ng5A1 GLN 165 HB2 0.04 -0.01 0.14 -0.04 2.15 2.28 1ng5A1 GLN 165 HB3 0.09 0.21 0.26 -0.04 2.02 2.54 1ng5A1 GLN 165 HG2 0.09 -0.02 -0.40 -0.04 2.40 2.03 1ng5A1 GLN 165 HG3 0.06 -0.03 -0.01 -0.04 2.39 2.37 1ng5A1 GLN 165 HE21 0.11 -0.03 0.00 -0.04 6.97 7.02 1ng5A1 GLN 165 HE22 0.08 -0.00 -0.01 -0.04 7.69 7.71 1ng5A1 PHE 166 H 0.17 0.46 -0.13 -0.55 8.34 8.28 1ng5A1 PHE 166 HA 0.05 -0.02 0.31 -0.75 4.62 4.22 1ng5A1 PHE 166 HB2 0.21 0.01 0.08 -0.04 3.15 3.41 1ng5A1 PHE 166 HB3 -0.29 0.13 0.04 -0.04 3.06 2.90 1ng5A1 PHE 166 HD2 0.15 0.01 -0.12 -0.04 7.28 7.27 1ng5A1 PHE 166 HE2 0.22 0.07 -0.04 -0.04 7.38 7.59 1ng5A1 PHE 166 HZ 0.24 0.11 -0.03 -0.04 7.32 7.60 1ng5A1 LEU 167 H -0.17 0.57 -0.25 -0.55 8.37 7.98 1ng5A1 LEU 167 HA -0.11 0.00 0.37 -0.75 4.35 3.85 1ng5A1 LEU 167 HB2 -0.29 0.10 0.12 -0.04 1.64 1.53 1ng5A1 LEU 167 HB3 -0.24 -0.02 -0.08 -0.04 1.64 1.27 1ng5A1 LEU 167 HG -0.94 0.18 -0.03 -0.04 1.64 0.81 1ng5A1 LEU 167 HD13 -0.63 -0.02 -0.33 -0.04 0.93 -0.09 1ng5A1 LEU 167 HD23 -0.15 -0.01 -0.14 -0.04 0.89 0.55 1ng5A1 ASP 168 H -0.11 0.60 -0.17 -0.55 8.40 8.17 1ng5A1 ASP 168 HA -0.09 0.01 0.43 -0.75 4.63 4.23 1ng5A1 ASP 168 HB2 -0.06 0.19 0.28 -0.04 2.71 3.08 1ng5A1 ASP 168 HB3 -0.06 -0.08 0.00 -0.04 2.70 2.52 1ng5A1 GLU 169 H -0.10 0.61 0.02 -0.55 8.60 8.58 1ng5A1 GLU 169 HA -0.12 0.01 0.45 -0.75 4.29 3.88 1ng5A1 GLU 169 HB2 -0.13 0.09 0.10 -0.04 2.09 2.12 1ng5A1 GLU 169 HB3 -0.17 -0.02 -0.09 -0.04 1.99 1.67 1ng5A1 GLU 169 HG2 -0.06 -0.01 0.01 -0.04 2.34 2.24 1ng5A1 GLU 169 HG3 -0.03 -0.03 -0.03 -0.04 2.34 2.21 1ng5A1 THR 170 H -0.25 0.59 -0.22 -0.55 8.28 7.84 1ng5A1 THR 170 HA -0.25 -0.06 0.27 -0.75 4.39 3.60 1ng5A1 THR 170 HB -0.02 0.21 0.11 -0.04 4.32 4.57 1ng5A1 THR 170 HG23 0.01 -0.03 -0.19 -0.04 1.22 0.97 1ng5A1 LYS 171 H -0.05 0.44 -0.26 -0.55 8.42 7.99 1ng5A1 LYS 171 HA 0.03 0.07 0.57 -0.75 4.32 4.24 1ng5A1 LYS 171 HB2 -0.04 0.06 0.16 -0.04 1.87 2.01 1ng5A1 LYS 171 HB3 0.00 -0.02 0.09 -0.04 1.79 1.82 1ng5A1 LYS 171 HG2 0.16 0.01 0.03 -0.04 1.46 1.62 1ng5A1 LYS 171 HG3 0.07 0.18 0.10 -0.04 1.46 1.76 1ng5A1 LYS 171 HD2 -0.07 -0.03 0.03 -0.04 1.69 1.58 1ng5A1 LYS 171 HD3 -0.06 -0.01 0.05 -0.04 1.68 1.61 1ng5A1 LYS 171 HE2 -0.29 -0.05 0.01 -0.04 2.99 2.62 1ng5A1 LYS 171 HE3 -0.16 0.02 -0.10 -0.04 2.99 2.72 1ng5A1 ARG 172 H -0.10 0.47 -0.01 -0.55 8.46 8.26 1ng5A1 ARG 172 HA -0.07 0.00 0.40 -0.75 4.34 3.91 1ng5A1 ARG 172 HB2 -0.08 -0.02 0.13 -0.04 1.90 1.89 1ng5A1 ARG 172 HB3 -0.12 0.02 0.20 -0.04 1.80 1.86 1ng5A1 ARG 172 HG2 -0.09 0.05 -0.21 -0.04 1.67 1.38 1ng5A1 ARG 172 HG3 -0.06 -0.03 0.04 -0.04 1.67 1.58 1ng5A1 ARG 172 HD2 -0.05 -0.04 -0.02 -0.04 3.22 3.06 1ng5A1 ARG 172 HD3 -0.06 -0.04 -0.01 -0.04 3.22 3.07 1ng5A1 LYS 173 H -0.25 0.62 -0.13 -0.55 8.42 8.11 1ng5A1 LYS 173 HA -0.22 0.01 0.42 -0.75 4.32 3.78 1ng5A1 LYS 173 HB2 -0.87 0.09 -0.01 -0.04 1.87 1.04 1ng5A1 LYS 173 HB3 -0.95 -0.10 -0.02 -0.04 1.79 0.68 1ng5A1 LYS 173 HG2 -0.26 -0.03 -0.01 -0.04 1.46 1.11 1ng5A1 LYS 173 HG3 -0.30 0.07 -0.01 -0.04 1.46 1.18 1ng5A1 LYS 173 HD2 -0.43 -0.02 -0.06 -0.04 1.69 1.13 1ng5A1 LYS 173 HD3 -0.20 -0.07 -0.07 -0.04 1.68 1.30 1ng5A1 LYS 173 HE2 -0.37 0.04 -0.24 -0.04 2.99 2.38 1ng5A1 LYS 173 HE3 -1.10 0.04 -0.14 -0.04 2.99 1.75 1ng5A1 SER 174 H -0.14 0.29 -0.45 -0.55 8.46 7.61 1ng5A1 SER 174 HA 0.09 -0.21 0.32 -0.75 4.49 3.93 1ng5A1 SER 174 HB2 -0.02 0.00 0.33 -0.04 3.95 4.22 1ng5A1 SER 174 HB3 -0.04 0.23 0.26 -0.04 3.93 4.34 1ng5A1 VAL 175 H 0.02 0.37 0.41 -0.55 8.24 8.50 1ng5A1 VAL 175 HA -0.02 0.13 0.79 -0.75 4.13 4.28 1ng5A1 VAL 175 HB 0.01 0.23 0.38 -0.04 2.12 2.69 1ng5A1 VAL 175 HG13 -0.00 -0.04 0.07 -0.04 0.97 0.95 1ng5A1 VAL 175 HG23 0.02 -0.02 0.19 -0.04 0.95 1.09 1ng5A1 ILE 176 H -0.05 -0.03 0.12 -0.55 8.25 7.73 1ng5A1 ILE 176 HA -0.06 0.09 0.74 -0.75 4.18 4.20 1ng5A1 ILE 176 HB -0.13 -0.07 0.01 -0.04 1.89 1.65 1ng5A1 ILE 176 HG12 0.09 0.10 -0.20 -0.04 1.49 1.44 1ng5A1 ILE 176 HG13 0.02 -0.15 -0.25 -0.04 1.21 0.78 1ng5A1 ILE 176 HG23 -0.57 -0.03 -0.23 -0.04 0.93 0.07 1ng5A1 ILE 176 HD13 0.01 -0.04 -0.52 -0.04 0.88 0.29 1ng5A1 ASN 177 H -0.14 0.13 0.15 -0.55 8.53 8.13 1ng5A1 ASN 177 HA -0.09 0.28 0.93 -0.75 4.76 5.12 1ng5A1 ASN 177 HB2 -0.04 0.01 0.02 -0.04 2.88 2.83 1ng5A1 ASN 177 HB3 -0.04 0.08 -0.07 -0.04 2.79 2.71 1ng5A1 ASN 177 HD21 -0.00 -0.05 0.02 -0.04 7.03 6.96 1ng5A1 ASN 177 HD22 -0.02 0.07 -0.03 -0.04 7.74 7.72 1ng5A1 SER 178 H -0.05 0.34 0.18 -0.55 8.46 8.37 1ng5A1 SER 178 HA 0.03 0.11 0.87 -0.75 4.49 4.75 1ng5A1 SER 178 HB2 0.25 -0.07 0.11 -0.04 3.95 4.20 1ng5A1 SER 178 HB3 -0.40 0.04 -0.21 -0.04 3.93 3.32 1ng5A1 ASP 179 H 0.11 0.15 0.15 -0.55 8.40 8.26 1ng5A1 ASP 179 HA 0.02 0.10 0.42 -0.75 4.63 4.41 1ng5A1 ASP 179 HB2 0.07 -0.01 0.12 -0.04 2.71 2.85 1ng5A1 ASP 179 HB3 0.03 0.00 0.02 -0.04 2.70 2.72 1ng5A1 VAL 180 H 0.11 -0.01 -0.33 -0.55 8.24 7.46 1ng5A1 VAL 180 HA 0.02 -0.01 0.41 -0.75 4.13 3.80 1ng5A1 VAL 180 HB 0.10 -0.03 0.03 -0.04 2.12 2.19 1ng5A1 VAL 180 HG13 0.22 0.04 -0.01 -0.04 0.97 1.18 1ng5A1 VAL 180 HG23 -0.01 0.00 -0.26 -0.04 0.95 0.64 1ng5A1 ASN 181 H -0.05 0.12 0.22 -0.55 8.53 8.28 1ng5A1 ASN 181 HA -0.13 0.21 0.90 -0.75 4.76 4.99 1ng5A1 ASN 181 HB2 -0.08 -0.02 0.04 -0.04 2.88 2.78 1ng5A1 ASN 181 HB3 -0.05 0.09 0.03 -0.04 2.79 2.81 1ng5A1 ASN 181 HD21 -0.04 -0.04 -0.11 -0.04 7.03 6.80 1ng5A1 ASN 181 HD22 -0.07 0.01 -0.21 -0.04 7.74 7.43 1ng5A1 VAL 182 H -0.25 0.28 0.15 -0.55 8.24 7.87 1ng5A1 VAL 182 HA -0.20 0.15 0.92 -0.75 4.13 4.24 1ng5A1 VAL 182 HB -0.55 0.00 -0.02 -0.04 2.12 1.51 1ng5A1 VAL 182 HG13 -0.26 0.01 -0.13 -0.04 0.97 0.55 1ng5A1 VAL 182 HG23 -1.22 0.03 -0.30 -0.04 0.95 -0.58 1ng5A1 THR 183 H -0.11 0.19 0.18 -0.55 8.28 8.00 1ng5A1 THR 183 HA -0.14 0.27 0.96 -0.75 4.39 4.73 1ng5A1 THR 183 HB -0.05 -0.02 0.12 -0.04 4.32 4.32 1ng5A1 THR 183 HG23 -0.07 0.05 -0.20 -0.04 1.22 0.96 1ng5A1 VAL 184 H -0.09 0.17 0.12 -0.55 8.24 7.90 1ng5A1 VAL 184 HA -0.14 0.16 0.29 -0.75 4.13 3.69 1ng5A1 VAL 184 HB 0.11 -0.04 0.15 -0.04 2.12 2.30 1ng5A1 VAL 184 HG13 -0.15 0.02 -0.00 -0.04 0.97 0.80 1ng5A1 VAL 184 HG23 -0.00 0.00 -0.03 -0.04 0.95 0.87 1ng5A1 LYS 185 H 0.02 -0.08 -0.85 -0.55 8.42 6.95 1ng5A1 LYS 185 HA 0.09 0.20 0.85 -0.75 4.32 4.71 1ng5A1 LYS 185 HB2 0.02 -0.02 -0.02 -0.04 1.87 1.81 1ng5A1 LYS 185 HB3 0.04 0.04 0.11 -0.04 1.79 1.94 1ng5A1 LYS 185 HG2 0.04 0.05 -0.13 -0.04 1.46 1.38 1ng5A1 LYS 185 HG3 0.02 -0.12 -0.14 -0.04 1.46 1.19 1ng5A1 LYS 185 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.60 1ng5A1 LYS 185 HD3 0.01 0.02 -0.02 -0.04 1.68 1.66 1ng5A1 LYS 185 HE2 0.03 0.04 0.02 -0.04 2.99 3.04 1ng5A1 LYS 185 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.95 1ng5A1 ASP 186 H 0.07 0.61 0.06 -0.55 8.40 8.59 1ng5A1 ASP 186 HA 0.07 0.15 0.84 -0.75 4.63 4.93 1ng5A1 ASP 186 HB2 -0.00 0.03 0.14 -0.04 2.71 2.83 1ng5A1 ASP 186 HB3 0.03 0.11 0.15 -0.04 2.70 2.95 1ng5A1 LYS 187 H 0.09 0.17 0.25 -0.55 8.42 8.37 1ng5A1 LYS 187 HA 0.16 0.22 0.86 -0.75 4.32 4.81 1ng5A1 LYS 187 HB2 0.08 -0.03 0.13 -0.04 1.87 2.02 1ng5A1 LYS 187 HB3 0.05 0.11 0.05 -0.04 1.79 1.96 1ng5A1 LYS 187 HG2 0.08 -0.07 -0.07 -0.04 1.46 1.36 1ng5A1 LYS 187 HG3 0.06 -0.03 -0.02 -0.04 1.46 1.43 1ng5A1 LYS 187 HD2 0.00 0.27 -0.17 -0.04 1.69 1.75 1ng5A1 LYS 187 HD3 0.07 -0.01 -0.11 -0.04 1.68 1.58 1ng5A1 LYS 187 HE2 -0.05 -0.04 -0.13 -0.04 2.99 2.73 1ng5A1 LYS 187 HE3 0.03 -0.05 -0.12 -0.04 2.99 2.82 1ng5A1 ILE 188 H 0.16 0.77 0.40 -0.55 8.25 9.03 1ng5A1 ILE 188 HA 0.16 0.18 1.13 -0.75 4.18 4.90 1ng5A1 ILE 188 HB 0.32 0.10 0.04 -0.04 1.89 2.31 1ng5A1 ILE 188 HG12 0.36 -0.05 -0.18 -0.04 1.49 1.58 1ng5A1 ILE 188 HG13 0.41 0.06 -0.18 -0.04 1.21 1.46 1ng5A1 ILE 188 HG23 0.22 -0.05 -0.25 -0.04 0.93 0.81 1ng5A1 ILE 188 HD13 0.12 0.05 -0.50 -0.04 0.88 0.52 1ng5A1 MET 189 H 0.05 0.75 0.34 -0.55 8.47 9.07 1ng5A1 MET 189 HA -0.06 0.16 0.97 -0.75 4.52 4.84 1ng5A1 MET 189 HB2 -0.15 -0.02 -0.10 -0.04 2.15 1.84 1ng5A1 MET 189 HB3 -0.13 -0.07 0.02 -0.04 2.03 1.82 1ng5A1 MET 189 HG2 -0.21 0.00 -0.25 -0.04 2.63 2.13 1ng5A1 MET 189 HG3 -0.23 0.19 0.07 -0.04 2.56 2.55 1ng5A1 MET 189 HE3 -0.81 -0.00 -0.15 -0.04 2.10 1.09 1ng5A1 THR 190 H -0.07 0.43 0.17 -0.55 8.28 8.25 1ng5A1 THR 190 HA -0.16 0.24 1.17 -0.75 4.39 4.89 1ng5A1 THR 190 HB 0.00 -0.01 -0.04 -0.04 4.32 4.23 1ng5A1 THR 190 HG23 0.09 0.02 -0.11 -0.04 1.22 1.17 1ng5A1 LEU 191 H -0.29 0.99 0.44 -0.55 8.37 8.96 1ng5A1 LEU 191 HA -0.24 0.18 0.94 -0.75 4.35 4.48 1ng5A1 LEU 191 HB2 -0.48 -0.06 0.17 -0.04 1.64 1.23 1ng5A1 LEU 191 HB3 -0.77 -0.04 -0.00 -0.04 1.64 0.79 1ng5A1 LEU 191 HG -0.28 0.09 -0.13 -0.04 1.64 1.27 1ng5A1 LEU 191 HD13 -0.28 -0.02 -0.13 -0.04 0.93 0.46 1ng5A1 LEU 191 HD23 -0.17 0.02 -0.32 -0.04 0.89 0.38 1ng5A1 SER 192 H -0.12 0.57 0.34 -0.55 8.46 8.71 1ng5A1 SER 192 HA -0.20 0.29 1.13 -0.75 4.49 4.95 1ng5A1 SER 192 HB2 -0.00 -0.05 -0.13 -0.04 3.95 3.73 1ng5A1 SER 192 HB3 -0.13 -0.00 0.03 -0.04 3.93 3.79 1ng5A1 THR 193 H -0.04 0.29 0.32 -0.55 8.28 8.31 1ng5A1 THR 193 HA 0.23 0.32 0.69 -0.75 4.39 4.88 1ng5A1 THR 193 HB 0.13 -0.01 0.14 -0.04 4.32 4.53 1ng5A1 THR 193 HG23 -0.07 0.05 0.07 -0.04 1.22 1.22 1ng5A1 CYS 194 H -0.01 0.32 0.19 -0.55 8.50 8.45 1ng5A1 CYS 194 HA 0.04 0.18 0.68 -0.75 4.58 4.73 1ng5A1 CYS 194 HB2 -0.04 0.05 0.04 -0.04 2.97 2.98 1ng5A1 CYS 194 HB3 0.07 0.06 -0.20 -0.04 2.97 2.85 1ng5A1 GLU 195 H -0.03 0.23 0.14 -0.55 8.60 8.40 1ng5A1 GLU 195 HA -0.02 0.10 0.88 -0.75 4.29 4.50 1ng5A1 GLU 195 HB2 0.01 0.07 0.05 -0.04 2.09 2.17 1ng5A1 GLU 195 HB3 0.03 -0.07 0.08 -0.04 1.99 1.99 1ng5A1 GLU 195 HG2 0.03 -0.03 -0.26 -0.04 2.34 2.03 1ng5A1 GLU 195 HG3 0.03 0.16 -0.04 -0.04 2.34 2.46 1ng5A1 ASP 196 H 0.10 0.06 0.10 -0.55 8.40 8.12 1ng5A1 ASP 196 HA 0.12 0.05 0.34 -0.75 4.63 4.39 1ng5A1 ASP 196 HB2 0.08 -0.03 0.04 -0.04 2.71 2.76 1ng5A1 ASP 196 HB3 0.07 0.06 0.06 -0.04 2.70 2.85 1ng5A1 ALA 197 H 0.00 0.06 0.13 -0.55 8.40 8.05 1ng5A1 ALA 197 HA -0.23 0.07 0.45 -0.75 4.34 3.88 1ng5A1 ALA 197 HB3 -0.26 0.00 0.09 -0.04 1.41 1.20 1ng5A1 TYR 198 H -0.55 0.11 0.15 -0.55 8.29 7.45 1ng5A1 TYR 198 HA -0.01 0.03 0.28 -0.75 4.56 4.11 1ng5A1 TYR 198 HB2 -0.01 0.16 -0.12 -0.04 3.06 3.05 1ng5A1 TYR 198 HB3 -0.01 -0.01 0.13 -0.04 2.98 3.05 1ng5A1 TYR 198 HD2 -0.02 0.05 -0.13 -0.04 7.15 7.00 1ng5A1 TYR 198 HE2 -0.05 0.01 -0.03 -0.04 6.85 6.74 1ng5A1 SER 199 H -0.01 0.20 -0.23 -0.55 8.46 7.87 1ng5A1 SER 199 HA 0.05 0.08 0.62 -0.75 4.49 4.49 1ng5A1 SER 199 HB2 0.04 -0.00 -0.08 -0.04 3.95 3.87 1ng5A1 SER 199 HB3 0.01 0.14 0.02 -0.04 3.93 4.06 1ng5A1 GLU 200 H 0.04 0.15 0.11 -0.55 8.60 8.35 1ng5A1 GLU 200 HA 0.03 0.25 0.70 -0.75 4.29 4.51 1ng5A1 GLU 200 HB2 0.03 0.01 0.09 -0.04 2.09 2.18 1ng5A1 GLU 200 HB3 0.02 -0.02 0.07 -0.04 1.99 2.03 1ng5A1 GLU 200 HG2 0.04 0.03 -0.10 -0.04 2.34 2.27 1ng5A1 GLU 200 HG3 0.03 -0.00 0.01 -0.04 2.34 2.33 1ng5A1 THR 201 H 0.03 0.02 -0.36 -0.55 8.28 7.43 1ng5A1 THR 201 HA 0.03 0.04 0.54 -0.75 4.39 4.24 1ng5A1 THR 201 HB 0.03 -0.00 0.09 -0.04 4.32 4.40 1ng5A1 THR 201 HG23 0.03 0.03 -0.07 -0.04 1.22 1.18 1ng5A1 THR 202 H 0.03 0.13 0.23 -0.55 8.28 8.12 1ng5A1 THR 202 HA 0.04 0.25 0.81 -0.75 4.39 4.73 1ng5A1 THR 202 HB 0.04 -0.18 0.14 -0.04 4.32 4.28 1ng5A1 THR 202 HG23 0.03 0.10 -0.09 -0.04 1.22 1.22 1ng5A1 LYS 203 H 0.04 -0.03 0.06 -0.55 8.42 7.94 1ng5A1 LYS 203 HA 0.05 0.20 0.67 -0.75 4.32 4.49 1ng5A1 LYS 203 HB2 0.04 0.12 0.10 -0.04 1.87 2.08 1ng5A1 LYS 203 HB3 0.04 -0.06 0.15 -0.04 1.79 1.88 1ng5A1 LYS 203 HG2 0.04 -0.12 0.06 -0.04 1.46 1.40 1ng5A1 LYS 203 HG3 0.06 0.04 -0.20 -0.04 1.46 1.31 1ng5A1 LYS 203 HD2 0.03 -0.01 0.02 -0.04 1.69 1.69 1ng5A1 LYS 203 HD3 0.04 -0.01 -0.02 -0.04 1.68 1.65 1ng5A1 LYS 203 HE2 0.03 0.06 -0.03 -0.04 2.99 3.02 1ng5A1 LYS 203 HE3 0.04 -0.00 -0.02 -0.04 2.99 2.96 1ng5A1 ARG 204 H 0.04 0.53 0.15 -0.55 8.46 8.63 1ng5A1 ARG 204 HA 0.04 0.16 0.73 -0.75 4.34 4.51 1ng5A1 ARG 204 HB2 0.07 -0.05 -0.22 -0.04 1.90 1.65 1ng5A1 ARG 204 HB3 0.02 0.01 -0.02 -0.04 1.80 1.78 1ng5A1 ARG 204 HG2 0.11 0.09 -0.64 -0.04 1.67 1.18 1ng5A1 ARG 204 HG3 0.22 -0.01 -0.23 -0.04 1.67 1.60 1ng5A1 ARG 204 HD2 0.11 0.20 -0.20 -0.04 3.22 3.29 1ng5A1 ARG 204 HD3 0.08 0.15 -0.22 -0.04 3.22 3.18 1ng5A1 ILE 205 H -0.09 0.18 0.20 -0.55 8.25 7.98 1ng5A1 ILE 205 HA -0.22 0.27 1.01 -0.75 4.18 4.48 1ng5A1 ILE 205 HB -0.21 -0.09 0.05 -0.04 1.89 1.61 1ng5A1 ILE 205 HG12 -0.11 0.10 -0.05 -0.04 1.49 1.39 1ng5A1 ILE 205 HG13 -0.08 -0.08 -0.33 -0.04 1.21 0.68 1ng5A1 ILE 205 HG23 -0.24 0.01 -0.30 -0.04 0.93 0.37 1ng5A1 ILE 205 HD13 -0.20 0.00 -0.08 -0.04 0.88 0.56 1ng5A1 VAL 206 H -0.57 0.76 0.33 -0.55 8.24 8.21 1ng5A1 VAL 206 HA -0.48 0.36 1.20 -0.75 4.13 4.47 1ng5A1 VAL 206 HB -1.42 -0.02 -0.01 -0.04 2.12 0.63 1ng5A1 VAL 206 HG13 -0.49 0.01 -0.22 -0.04 0.97 0.22 1ng5A1 VAL 206 HG23 -1.19 -0.02 -0.26 -0.04 0.95 -0.57 1ng5A1 VAL 207 H -0.42 0.70 0.38 -0.55 8.24 8.35 1ng5A1 VAL 207 HA -0.39 0.31 1.12 -0.75 4.13 4.41 1ng5A1 VAL 207 HB -0.43 -0.08 0.16 -0.04 2.12 1.73 1ng5A1 VAL 207 HG13 -0.54 0.01 -0.11 -0.04 0.97 0.29 1ng5A1 VAL 207 HG23 -0.31 -0.02 -0.11 -0.04 0.95 0.46 1ng5A1 VAL 208 H -0.42 0.66 0.32 -0.55 8.24 8.25 1ng5A1 VAL 208 HA -0.26 0.24 1.17 -0.75 4.13 4.53 1ng5A1 VAL 208 HB -0.67 -0.01 0.03 -0.04 2.12 1.42 1ng5A1 VAL 208 HG13 -0.10 0.00 -0.22 -0.04 0.97 0.60 1ng5A1 VAL 208 HG23 -0.15 -0.01 -0.21 -0.04 0.95 0.54 1ng5A1 ALA 209 H -0.12 0.80 0.36 -0.55 8.40 8.89 1ng5A1 ALA 209 HA 0.03 0.22 0.90 -0.75 4.34 4.73 1ng5A1 ALA 209 HB3 -0.04 -0.03 -0.40 -0.04 1.41 0.90 1ng5A1 LYS 210 H 0.33 0.67 0.21 -0.55 8.42 9.07 1ng5A1 LYS 210 HA 0.18 0.18 0.69 -0.75 4.32 4.62 1ng5A1 LYS 210 HB2 0.03 -0.01 0.06 -0.04 1.87 1.91 1ng5A1 LYS 210 HB3 0.12 -0.04 0.20 -0.04 1.79 2.03 1ng5A1 LYS 210 HG2 0.06 0.06 -0.24 -0.04 1.46 1.30 1ng5A1 LYS 210 HG3 0.01 -0.02 0.05 -0.04 1.46 1.47 1ng5A1 LYS 210 HD2 -0.05 0.07 0.00 -0.04 1.69 1.66 1ng5A1 LYS 210 HD3 0.03 -0.06 -0.01 -0.04 1.68 1.59 1ng5A1 LYS 210 HE2 0.02 -0.00 0.02 -0.04 2.99 2.98 1ng5A1 LYS 210 HE3 -0.04 -0.10 0.11 -0.04 2.99 2.92 1ng5A1 ILE 211 H 0.10 0.56 0.23 -0.55 8.25 8.59 1ng5A1 ILE 211 HA 0.10 0.17 0.64 -0.75 4.18 4.33 1ng5A1 ILE 211 HB 0.07 -0.03 -0.01 -0.04 1.89 1.87 1ng5A1 ILE 211 HG12 -0.05 -0.02 -0.21 -0.04 1.49 1.17 1ng5A1 ILE 211 HG13 0.02 -0.03 -0.33 -0.04 1.21 0.83 1ng5A1 ILE 211 HG23 0.07 -0.02 -0.25 -0.04 0.93 0.69 1ng5A1 ILE 211 HD13 -0.12 0.00 -0.22 -0.04 0.88 0.50 1ng5A1 ILE 212 H 0.18 0.65 0.38 -0.55 8.25 8.91 1ng5A1 ILE 212 HA 0.13 0.16 1.01 -0.75 4.18 4.73 1ng5A1 ILE 212 HB 0.10 -0.04 0.14 -0.04 1.89 2.05 1ng5A1 ILE 212 HG12 0.07 0.03 -0.07 -0.04 1.49 1.47 1ng5A1 ILE 212 HG13 0.09 0.03 -0.54 -0.04 1.21 0.75 1ng5A1 ILE 212 HG23 0.06 -0.00 -0.15 -0.04 0.93 0.80 1ng5A1 ILE 212 HD13 0.06 -0.02 -0.04 -0.04 0.88 0.84 1ng5A1 LYS 213 H 0.11 0.17 0.16 -0.55 8.42 8.31 1ng5A1 LYS 213 HA -0.14 0.16 0.92 -0.75 4.32 4.50 1ng5A1 LYS 213 HB2 -0.02 0.00 0.08 -0.04 1.87 1.90 1ng5A1 LYS 213 HB3 -0.01 0.00 0.18 -0.04 1.79 1.92 1ng5A1 LYS 213 HG2 -0.14 0.15 -0.13 -0.04 1.46 1.30 1ng5A1 LYS 213 HG3 -0.46 0.03 0.18 -0.04 1.46 1.17 1ng5A1 LYS 213 HD2 -0.21 -0.03 0.08 -0.04 1.69 1.49 1ng5A1 LYS 213 HD3 -0.37 0.00 -0.02 -0.04 1.68 1.25 1ng5A1 LYS 213 HE2 0.02 -0.03 0.03 -0.04 2.99 2.97 1ng5A1 LYS 213 HE3 -0.03 0.02 0.02 -0.04 2.99 2.96 1ng5A1 VAL 214 H -0.12 0.42 0.26 -0.55 8.24 8.25 1ng5A1 VAL 214 HA -0.02 0.22 0.91 -0.75 4.13 4.49 1ng5A1 VAL 214 HB 0.00 -0.01 0.10 -0.04 2.12 2.17 1ng5A1 VAL 214 HG13 0.03 0.00 -0.18 -0.04 0.97 0.79 1ng5A1 VAL 214 HG23 0.02 -0.01 -0.21 -0.04 0.95 0.71 1ng5A1 SER 215 H -0.16 0.13 0.02 -0.55 8.46 7.90 1ng5A1 SER 215 HA -0.05 0.28 0.69 -0.75 4.49 4.66 1ng5A1 SER 215 HB2 -0.05 0.15 0.11 -0.04 3.95 4.12 1ng5A1 SER 215 HB3 -0.09 -0.08 0.19 -0.04 3.93 3.91