============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. PHE 16 1.000 3.116 5.595 5.108 -99.200 -91.000 TRP 24 1.040 6.933 6.081 -8.290 -99.200 -91.000 TRP6 24 1.020 4.971 5.113 -9.141 -99.200 -91.000 TRP 36 1.040 3.989 -1.798 0.797 -99.200 -91.000 TRP6 36 1.020 1.812 -0.920 0.802 -99.200 -91.000 PHE 37 1.000 0.597 -7.035 -3.803 -99.200 -91.000 PHE 42 1.000 4.925 -3.063 -9.599 -99.200 -91.000 HIS 48 0.900 4.177 -5.794 -19.328 -99.200 -91.000 PHE 50 1.000 1.822 -7.453 -12.262 -99.200 -91.000 HIS 51 0.900 0.892 -16.703 -12.679 -99.200 -91.000 PHE 56 1.000 -9.252 -18.889 -0.290 -99.200 -91.000 HIS 71 0.900 -2.828 8.890 -8.359 -99.200 -91.000 PHE 74 1.000 -2.555 -2.567 -7.487 -99.200 -91.000 TRP 76 1.040 -4.513 -8.501 -6.414 -99.200 -91.000 TRP6 76 1.020 -4.321 -7.616 -4.248 -99.200 -91.000 TRP 81 1.040 -12.344 -8.028 -4.429 -99.200 -91.000 TRP6 81 1.020 -11.343 -9.850 -3.337 -99.200 -91.000 PHE 85 1.000 -0.729 0.286 -3.313 -99.200 -91.000 PHE 97 1.000 0.465 4.727 0.239 -99.200 -91.000 HIS 101 0.900 -9.984 -3.920 -1.715 -99.200 -91.000 TRP 104 1.040 -15.898 -5.125 -2.718 -99.200 -91.000 TRP6 104 1.020 -16.098 -7.411 -2.223 -99.200 -91.000 HIS 106 0.900 -26.028 -1.086 -4.101 -99.200 -91.000 TRP 129 1.040 -5.510 -3.858 1.918 -99.200 -91.000 TRP6 129 1.020 -3.328 -3.909 1.054 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xn6A16 MET 1 HA 0.00 -0.09 0.17 -0.75 4.52 3.85 1xn6A16 MET 1 HB2 0.00 -0.02 0.05 -0.04 2.15 2.14 1xn6A16 MET 1 HB3 0.00 0.02 0.14 -0.04 2.03 2.15 1xn6A16 MET 1 HG2 0.00 0.00 -0.00 -0.04 2.63 2.59 1xn6A16 MET 1 HG3 0.00 -0.00 -0.04 -0.04 2.56 2.48 1xn6A16 MET 1 HE3 0.00 0.00 0.00 -0.04 2.10 2.06 1xn6A16 GLU 2 H 0.00 0.06 0.07 -0.55 8.60 8.19 1xn6A16 GLU 2 HA 0.00 -0.03 0.38 -0.75 4.29 3.89 1xn6A16 GLU 2 HB2 0.00 -0.05 -0.37 -0.04 2.09 1.64 1xn6A16 GLU 2 HB3 0.00 0.07 0.35 -0.04 1.99 2.38 1xn6A16 GLU 2 HG2 0.00 -0.01 0.03 -0.04 2.34 2.33 1xn6A16 GLU 2 HG3 0.00 -0.03 0.01 -0.04 2.34 2.27 1xn6A16 GLN 3 H 0.00 0.21 0.14 -0.55 8.47 8.28 1xn6A16 GLN 3 HA 0.00 0.11 0.50 -0.75 4.36 4.22 1xn6A16 GLN 3 HB2 0.00 0.09 -0.51 -0.04 2.15 1.69 1xn6A16 GLN 3 HB3 0.01 -0.01 -0.14 -0.04 2.02 1.83 1xn6A16 GLN 3 HG2 -0.00 -0.12 0.16 -0.04 2.40 2.39 1xn6A16 GLN 3 HG3 -0.00 0.12 0.17 -0.04 2.39 2.63 1xn6A16 GLN 3 HE21 -0.00 0.11 -0.01 -0.04 6.97 7.03 1xn6A16 GLN 3 HE22 -0.00 -0.06 -0.02 -0.04 7.69 7.58 1xn6A16 GLN 4 H 0.00 0.24 0.17 -0.55 8.47 8.34 1xn6A16 GLN 4 HA 0.01 0.17 1.00 -0.75 4.36 4.79 1xn6A16 GLN 4 HB2 -0.00 -0.05 -0.01 -0.04 2.15 2.05 1xn6A16 GLN 4 HB3 0.00 0.09 -0.04 -0.04 2.02 2.03 1xn6A16 GLN 4 HG2 0.01 -0.06 0.02 -0.04 2.40 2.33 1xn6A16 GLN 4 HG3 0.01 -0.02 0.12 -0.04 2.39 2.46 1xn6A16 GLN 4 HE21 0.00 -0.03 -0.00 -0.04 6.97 6.89 1xn6A16 GLN 4 HE22 0.00 -0.00 -0.03 -0.04 7.69 7.62 1xn6A16 ASN 5 H 0.02 0.11 0.12 -0.55 8.53 8.24 1xn6A16 ASN 5 HA 0.03 0.21 0.91 -0.75 4.76 5.16 1xn6A16 ASN 5 HB2 0.06 0.03 -0.03 -0.04 2.88 2.89 1xn6A16 ASN 5 HB3 0.07 -0.05 0.13 -0.04 2.79 2.90 1xn6A16 ASN 5 HD21 0.03 0.01 0.02 -0.04 7.03 7.04 1xn6A16 ASN 5 HD22 0.02 0.05 -0.03 -0.04 7.74 7.74 1xn6A16 THR 6 H 0.13 0.04 0.14 -0.55 8.28 8.04 1xn6A16 THR 6 HA 0.15 -0.03 0.38 -0.75 4.39 4.14 1xn6A16 THR 6 HB 0.15 -0.03 0.08 -0.04 4.32 4.48 1xn6A16 THR 6 HG23 0.17 0.01 0.07 -0.04 1.22 1.43 1xn6A16 LEU 7 H 0.08 0.08 -0.10 -0.55 8.37 7.88 1xn6A16 LEU 7 HA -0.08 -0.02 0.41 -0.75 4.35 3.91 1xn6A16 LEU 7 HB2 0.07 -0.07 -0.04 -0.04 1.64 1.57 1xn6A16 LEU 7 HB3 -0.13 0.15 -0.06 -0.04 1.64 1.56 1xn6A16 LEU 7 HG -0.13 -0.04 -0.09 -0.04 1.64 1.34 1xn6A16 LEU 7 HD13 -0.13 -0.03 -0.24 -0.04 0.93 0.48 1xn6A16 LEU 7 HD23 -0.31 -0.00 -0.05 -0.04 0.89 0.49 1xn6A16 ASN 8 H -0.05 0.04 0.16 -0.55 8.53 8.13 1xn6A16 ASN 8 HA -0.00 0.09 0.26 -0.75 4.76 4.35 1xn6A16 ASN 8 HB2 -0.04 -0.03 -0.07 -0.04 2.88 2.69 1xn6A16 ASN 8 HB3 -0.02 0.02 0.05 -0.04 2.79 2.80 1xn6A16 ASN 8 HD21 -0.07 -0.05 0.03 -0.04 7.03 6.90 1xn6A16 ASN 8 HD22 -0.05 0.01 0.02 -0.04 7.74 7.68 1xn6A16 ASP 9 H 0.00 0.10 0.14 -0.55 8.40 8.08 1xn6A16 ASP 9 HA 0.01 0.19 0.63 -0.75 4.63 4.71 1xn6A16 ASP 9 HB2 -0.00 -0.02 -0.04 -0.04 2.71 2.61 1xn6A16 ASP 9 HB3 0.01 -0.02 -0.11 -0.04 2.70 2.54 1xn6A16 ILE 10 H -0.03 0.44 0.21 -0.55 8.25 8.32 1xn6A16 ILE 10 HA -0.01 0.07 0.42 -0.75 4.18 3.91 1xn6A16 ILE 10 HB -0.01 -0.05 0.31 -0.04 1.89 2.10 1xn6A16 ILE 10 HG12 -0.03 0.04 0.04 -0.04 1.49 1.50 1xn6A16 ILE 10 HG13 -0.09 0.03 0.08 -0.04 1.21 1.19 1xn6A16 ILE 10 HG23 0.09 0.01 -0.06 -0.04 0.93 0.93 1xn6A16 ILE 10 HD13 -0.14 -0.01 0.09 -0.04 0.88 0.78 1xn6A16 LYS 11 H 0.01 0.33 0.43 -0.55 8.42 8.64 1xn6A16 LYS 11 HA 0.02 0.31 0.73 -0.75 4.32 4.62 1xn6A16 LYS 11 HB2 0.00 0.01 0.02 -0.04 1.87 1.86 1xn6A16 LYS 11 HB3 0.01 -0.03 0.11 -0.04 1.79 1.84 1xn6A16 LYS 11 HG2 0.03 -0.05 -0.18 -0.04 1.46 1.22 1xn6A16 LYS 11 HG3 0.01 -0.00 -0.14 -0.04 1.46 1.29 1xn6A16 LYS 11 HD2 0.01 -0.00 -0.05 -0.04 1.69 1.60 1xn6A16 LYS 11 HD3 0.01 -0.02 -0.09 -0.04 1.68 1.55 1xn6A16 LYS 11 HE2 -0.00 -0.01 -0.07 -0.04 2.99 2.87 1xn6A16 LYS 11 HE3 0.00 0.02 -0.03 -0.04 2.99 2.94 1xn6A16 GLN 12 H 0.07 0.24 0.14 -0.55 8.47 8.37 1xn6A16 GLN 12 HA 0.05 0.19 0.95 -0.75 4.36 4.80 1xn6A16 GLN 12 HB2 0.13 -0.10 0.20 -0.04 2.15 2.34 1xn6A16 GLN 12 HB3 0.09 0.04 0.03 -0.04 2.02 2.14 1xn6A16 GLN 12 HG2 0.09 0.10 -0.16 -0.04 2.40 2.39 1xn6A16 GLN 12 HG3 0.09 0.08 -0.38 -0.04 2.39 2.14 1xn6A16 GLN 12 HE21 0.23 -0.02 -0.11 -0.04 6.97 7.03 1xn6A16 GLN 12 HE22 0.39 -0.11 -0.28 -0.04 7.69 7.65 1xn6A16 THR 13 H 0.03 0.16 0.01 -0.55 8.28 7.93 1xn6A16 THR 13 HA 0.06 0.28 0.84 -0.75 4.39 4.81 1xn6A16 THR 13 HB 0.01 -0.01 0.12 -0.04 4.32 4.41 1xn6A16 THR 13 HG23 0.00 -0.00 -0.17 -0.04 1.22 1.01 1xn6A16 ILE 14 H -0.01 0.70 0.47 -0.55 8.25 8.87 1xn6A16 ILE 14 HA -0.13 0.08 0.68 -0.75 4.18 4.06 1xn6A16 ILE 14 HB -0.16 0.08 -0.18 -0.04 1.89 1.59 1xn6A16 ILE 14 HG12 -0.71 0.02 -0.22 -0.04 1.49 0.54 1xn6A16 ILE 14 HG13 -0.24 -0.05 0.11 -0.04 1.21 0.99 1xn6A16 ILE 14 HG23 -0.41 0.03 -0.06 -0.04 0.93 0.45 1xn6A16 ILE 14 HD13 -0.31 0.01 -0.08 -0.04 0.88 0.46 1xn6A16 VAL 15 H -0.20 0.21 0.18 -0.55 8.24 7.89 1xn6A16 VAL 15 HA -0.09 0.24 1.17 -0.75 4.13 4.68 1xn6A16 VAL 15 HB -0.05 -0.01 0.13 -0.04 2.12 2.15 1xn6A16 VAL 15 HG13 0.01 0.02 -0.13 -0.04 0.97 0.83 1xn6A16 VAL 15 HG23 -0.03 -0.03 -0.19 -0.04 0.95 0.66 1xn6A16 PHE 16 H 0.07 0.50 0.34 -0.55 8.34 8.69 1xn6A16 PHE 16 HA -0.02 0.20 0.91 -0.75 4.62 4.96 1xn6A16 PHE 16 HB2 0.05 -0.01 0.03 -0.04 3.15 3.18 1xn6A16 PHE 16 HB3 -0.02 0.01 -0.12 -0.04 3.06 2.90 1xn6A16 PHE 16 HD2 0.03 -0.01 -0.05 -0.04 7.28 7.21 1xn6A16 PHE 16 HE2 -0.58 0.01 -0.04 -0.04 7.38 6.73 1xn6A16 PHE 16 HZ -0.44 0.24 0.02 -0.04 7.32 7.10 1xn6A16 ASN 17 H 0.17 0.17 0.11 -0.55 8.53 8.43 1xn6A16 ASN 17 HA 0.07 0.18 0.81 -0.75 4.76 5.06 1xn6A16 ASN 17 HB2 0.06 -0.04 0.17 -0.04 2.88 3.02 1xn6A16 ASN 17 HB3 0.04 0.02 0.29 -0.04 2.79 3.10 1xn6A16 ASN 17 HD21 0.03 -0.05 0.02 -0.04 7.03 6.99 1xn6A16 ASN 17 HD22 0.02 -0.03 0.02 -0.04 7.74 7.72 1xn6A16 ALA 18 H 0.09 0.35 0.15 -0.55 8.40 8.44 1xn6A16 ALA 18 HA 0.03 0.09 0.35 -0.75 4.34 4.06 1xn6A16 ALA 18 HB3 0.02 0.00 -0.15 -0.04 1.41 1.25 1xn6A16 SER 19 H 0.04 0.16 0.08 -0.55 8.46 8.20 1xn6A16 SER 19 HA 0.06 0.28 0.77 -0.75 4.49 4.84 1xn6A16 SER 19 HB2 0.05 -0.10 0.04 -0.04 3.95 3.90 1xn6A16 SER 19 HB3 0.04 -0.02 0.10 -0.04 3.93 4.02 1xn6A16 ILE 20 H 0.06 0.19 0.11 -0.55 8.25 8.06 1xn6A16 ILE 20 HA 0.12 0.14 0.24 -0.75 4.18 3.93 1xn6A16 ILE 20 HB 0.04 0.01 -0.03 -0.04 1.89 1.88 1xn6A16 ILE 20 HG12 -0.01 0.04 -0.20 -0.04 1.49 1.28 1xn6A16 ILE 20 HG13 0.08 0.04 -0.06 -0.04 1.21 1.23 1xn6A16 ILE 20 HG23 0.01 -0.00 0.04 -0.04 0.93 0.94 1xn6A16 ILE 20 HD13 -0.03 -0.02 -0.24 -0.04 0.88 0.55 1xn6A16 GLN 21 H 0.07 0.04 -0.26 -0.55 8.47 7.78 1xn6A16 GLN 21 HA 0.20 0.14 0.30 -0.75 4.36 4.24 1xn6A16 GLN 21 HB2 0.07 -0.06 0.01 -0.04 2.15 2.13 1xn6A16 GLN 21 HB3 0.10 0.08 -0.04 -0.04 2.02 2.12 1xn6A16 GLN 21 HG2 0.03 -0.09 0.01 -0.04 2.40 2.32 1xn6A16 GLN 21 HG3 0.04 0.05 -0.00 -0.04 2.39 2.43 1xn6A16 GLN 21 HE21 -0.02 -0.10 -0.17 -0.04 6.97 6.64 1xn6A16 GLN 21 HE22 -0.12 0.05 -0.15 -0.04 7.69 7.43 1xn6A16 LYS 22 H 0.08 0.02 -0.32 -0.55 8.42 7.65 1xn6A16 LYS 22 HA 0.05 0.09 0.44 -0.75 4.32 4.15 1xn6A16 LYS 22 HB2 0.04 -0.17 0.12 -0.04 1.87 1.82 1xn6A16 LYS 22 HB3 0.02 0.07 0.03 -0.04 1.79 1.87 1xn6A16 LYS 22 HG2 0.01 -0.02 0.02 -0.04 1.46 1.43 1xn6A16 LYS 22 HG3 0.01 -0.00 0.02 -0.04 1.46 1.44 1xn6A16 LYS 22 HD2 -0.04 -0.02 -0.14 -0.04 1.69 1.45 1xn6A16 LYS 22 HD3 -0.03 0.06 -0.01 -0.04 1.68 1.66 1xn6A16 LYS 22 HE2 -0.00 -0.23 0.02 -0.04 2.99 2.73 1xn6A16 LYS 22 HE3 -0.05 0.27 0.01 -0.04 2.99 3.18 1xn6A16 VAL 23 H 0.10 0.76 -0.05 -0.55 8.24 8.50 1xn6A16 VAL 23 HA 0.04 0.06 0.23 -0.75 4.13 3.70 1xn6A16 VAL 23 HB 0.18 -0.02 -0.09 -0.04 2.12 2.15 1xn6A16 VAL 23 HG13 0.38 0.01 -0.17 -0.04 0.97 1.15 1xn6A16 VAL 23 HG23 0.14 0.02 -0.28 -0.04 0.95 0.79 1xn6A16 TRP 24 H 0.28 0.64 -0.46 -0.55 7.97 7.89 1xn6A16 TRP 24 HA 0.04 0.09 0.32 -0.75 4.62 4.31 1xn6A16 TRP 24 HB2 0.02 0.01 0.00 -0.04 3.23 3.22 1xn6A16 TRP 24 HB3 0.02 0.03 0.13 -0.04 3.23 3.36 1xn6A16 TRP 24 HD1 0.01 0.01 -0.07 -0.04 7.22 7.13 1xn6A16 TRP 24 HE1 0.02 -0.03 -0.06 -0.04 10.20 10.09 1xn6A16 TRP 24 HE3 0.06 0.05 -0.05 -0.04 7.59 7.61 1xn6A16 TRP 24 HZ2 0.05 -0.04 -0.02 -0.04 7.44 7.40 1xn6A16 TRP 24 HZ3 0.13 -0.05 -0.19 -0.04 7.13 6.98 1xn6A16 TRP 24 HH2 0.10 -0.09 -0.11 -0.04 7.19 7.06 1xn6A16 SER 25 H 0.09 0.58 -0.14 -0.55 8.46 8.44 1xn6A16 SER 25 HA -0.40 -0.02 0.25 -0.75 4.49 3.57 1xn6A16 SER 25 HB2 -0.02 -0.07 0.09 -0.04 3.95 3.91 1xn6A16 SER 25 HB3 -0.00 0.13 0.23 -0.04 3.93 4.25 1xn6A16 VAL 26 H -0.06 0.45 -0.68 -0.55 8.24 7.39 1xn6A16 VAL 26 HA -0.07 -0.06 0.36 -0.75 4.13 3.61 1xn6A16 VAL 26 HB -0.05 0.17 -0.00 -0.04 2.12 2.20 1xn6A16 VAL 26 HG13 -0.12 -0.01 -0.06 -0.04 0.97 0.74 1xn6A16 VAL 26 HG23 -0.10 -0.00 -0.18 -0.04 0.95 0.62 1xn6A16 VAL 27 H -0.30 0.73 -0.75 -0.55 8.24 7.36 1xn6A16 VAL 27 HA -0.37 0.07 0.67 -0.75 4.13 3.75 1xn6A16 VAL 27 HB -0.20 -0.11 0.15 -0.04 2.12 1.93 1xn6A16 VAL 27 HG13 0.25 0.08 -0.22 -0.04 0.97 1.03 1xn6A16 VAL 27 HG23 0.04 0.08 0.05 -0.04 0.95 1.08 1xn6A16 SER 28 H -0.55 0.15 -0.16 -0.55 8.46 7.36 1xn6A16 SER 28 HA -0.46 0.08 0.43 -0.75 4.49 3.79 1xn6A16 SER 28 HB2 -0.74 -0.11 0.12 -0.04 3.95 3.18 1xn6A16 SER 28 HB3 -2.67 0.16 -0.26 -0.04 3.93 1.13 1xn6A16 THR 29 H -0.63 0.16 0.06 -0.55 8.28 7.32 1xn6A16 THR 29 HA -0.04 0.23 0.75 -0.75 4.39 4.57 1xn6A16 THR 29 HB -0.11 -0.23 0.17 -0.04 4.32 4.11 1xn6A16 THR 29 HG23 -0.14 0.18 -0.13 -0.04 1.22 1.09 1xn6A16 ALA 30 H -0.04 0.16 0.18 -0.55 8.40 8.15 1xn6A16 ALA 30 HA -0.04 0.15 0.74 -0.75 4.34 4.43 1xn6A16 ALA 30 HB3 0.01 0.02 0.16 -0.04 1.41 1.56 1xn6A16 GLU 31 H -0.05 0.03 0.13 -0.55 8.60 8.16 1xn6A16 GLU 31 HA -0.02 0.18 0.55 -0.75 4.29 4.26 1xn6A16 GLU 31 HB2 -0.02 -0.05 0.13 -0.04 2.09 2.11 1xn6A16 GLU 31 HB3 -0.02 0.09 -0.06 -0.04 1.99 1.95 1xn6A16 GLU 31 HG2 -0.00 0.02 0.03 -0.04 2.34 2.34 1xn6A16 GLU 31 HG3 -0.00 0.01 0.01 -0.04 2.34 2.31 1xn6A16 GLY 32 H -0.10 -0.04 -0.13 -0.55 8.43 7.61 1xn6A16 GLY 32 HA2 -0.01 0.12 0.28 -0.51 4.01 3.90 1xn6A16 GLY 32 HA3 -0.09 0.11 0.21 -0.51 4.01 3.73 1xn6A16 ILE 33 H -0.29 0.06 -0.49 -0.55 8.25 6.98 1xn6A16 ILE 33 HA -0.47 0.24 0.34 -0.75 4.18 3.53 1xn6A16 ILE 33 HB -0.52 0.05 0.07 -0.04 1.89 1.45 1xn6A16 ILE 33 HG12 -0.83 0.07 -0.04 -0.04 1.49 0.65 1xn6A16 ILE 33 HG13 -0.70 -0.23 -0.07 -0.04 1.21 0.18 1xn6A16 ILE 33 HG23 -0.87 0.02 -0.14 -0.04 0.93 -0.10 1xn6A16 ILE 33 HD13 -1.90 -0.04 -0.09 -0.04 0.88 -1.19 1xn6A16 ALA 34 H -0.09 0.35 -0.23 -0.55 8.40 7.89 1xn6A16 ALA 34 HA 0.11 -0.16 0.23 -0.75 4.34 3.77 1xn6A16 ALA 34 HB3 0.04 -0.00 0.09 -0.04 1.41 1.50 1xn6A16 SER 35 H 0.05 0.25 -1.13 -0.55 8.46 7.07 1xn6A16 SER 35 HA 0.09 -0.03 0.36 -0.75 4.49 4.16 1xn6A16 SER 35 HB2 0.08 0.09 0.14 -0.04 3.95 4.22 1xn6A16 SER 35 HB3 0.18 -0.01 -0.02 -0.04 3.93 4.04 1xn6A16 TRP 36 H 0.10 0.82 -0.54 -0.55 7.97 7.80 1xn6A16 TRP 36 HA 0.06 -0.03 0.38 -0.75 4.62 4.28 1xn6A16 TRP 36 HB2 0.07 -0.14 0.23 -0.04 3.23 3.34 1xn6A16 TRP 36 HB3 -0.01 0.12 -0.22 -0.04 3.23 3.09 1xn6A16 TRP 36 HD1 -0.10 0.22 -0.06 -0.04 7.22 7.24 1xn6A16 TRP 36 HE1 -0.26 0.43 0.02 -0.04 10.20 10.34 1xn6A16 TRP 36 HE3 0.31 -0.01 -0.01 -0.04 7.59 7.84 1xn6A16 TRP 36 HZ2 -0.55 0.01 -0.05 -0.04 7.44 6.82 1xn6A16 TRP 36 HZ3 0.47 -0.01 -0.04 -0.04 7.13 7.51 1xn6A16 TRP 36 HH2 0.18 -0.05 -0.03 -0.04 7.19 7.25 1xn6A16 PHE 37 H 0.09 0.16 -0.13 -0.55 8.34 7.91 1xn6A16 PHE 37 HA -0.04 0.01 0.38 -0.75 4.62 4.21 1xn6A16 PHE 37 HB2 -0.60 0.26 0.05 -0.04 3.15 2.82 1xn6A16 PHE 37 HB3 -0.29 -0.07 -0.40 -0.04 3.06 2.27 1xn6A16 PHE 37 HD2 0.07 0.06 -0.04 -0.04 7.28 7.34 1xn6A16 PHE 37 HE2 -0.32 -0.04 -0.14 -0.04 7.38 6.84 1xn6A16 PHE 37 HZ -0.08 -0.01 -0.15 -0.04 7.32 7.03 1xn6A16 MET 38 H 0.36 0.21 -0.00 -0.55 8.47 8.49 1xn6A16 MET 38 HA 0.01 0.08 0.41 -0.75 4.52 4.26 1xn6A16 MET 38 HB2 -0.65 -0.12 -0.43 -0.04 2.15 0.92 1xn6A16 MET 38 HB3 0.03 0.02 -0.05 -0.04 2.03 2.00 1xn6A16 MET 38 HG2 -0.06 0.16 0.16 -0.04 2.63 2.84 1xn6A16 MET 38 HG3 -0.10 -0.07 0.31 -0.04 2.56 2.66 1xn6A16 MET 38 HE3 -0.22 0.03 -0.06 -0.04 2.10 1.80 1xn6A16 PRO 39 HA 0.09 0.07 0.67 -0.51 4.44 4.75 1xn6A16 PRO 39 HB2 0.05 0.00 0.02 -0.04 2.28 2.31 1xn6A16 PRO 39 HB3 0.04 0.04 0.11 -0.04 2.02 2.17 1xn6A16 PRO 39 HG2 0.03 0.00 0.11 -0.04 2.03 2.14 1xn6A16 PRO 39 HG3 0.03 0.05 0.08 -0.04 2.03 2.15 1xn6A16 PRO 39 HD2 0.03 0.17 0.23 -0.04 3.68 4.07 1xn6A16 PRO 39 HD3 0.03 0.15 0.20 -0.04 3.65 3.99 1xn6A16 ASN 40 H 0.10 0.33 0.35 -0.55 8.53 8.77 1xn6A16 ASN 40 HA 0.14 0.07 0.43 -0.75 4.76 4.64 1xn6A16 ASN 40 HB2 0.31 0.29 0.29 -0.04 2.88 3.72 1xn6A16 ASN 40 HB3 0.27 0.03 -0.05 -0.04 2.79 3.01 1xn6A16 ASN 40 HD21 0.26 -0.04 -0.18 -0.04 7.03 7.03 1xn6A16 ASN 40 HD22 0.49 0.06 -0.32 -0.04 7.74 7.94 1xn6A16 ASP 41 H 0.18 0.33 0.13 -0.55 8.40 8.49 1xn6A16 ASP 41 HA 0.04 0.14 0.94 -0.75 4.63 4.99 1xn6A16 ASP 41 HB2 0.11 -0.03 0.22 -0.04 2.71 2.98 1xn6A16 ASP 41 HB3 0.02 0.05 0.18 -0.04 2.70 2.91 1xn6A16 PHE 42 H 0.07 0.17 -0.08 -0.55 8.34 7.95 1xn6A16 PHE 42 HA -0.74 0.07 0.27 -0.75 4.62 3.47 1xn6A16 PHE 42 HB2 -0.25 0.07 0.02 -0.04 3.15 2.95 1xn6A16 PHE 42 HB3 -0.24 -0.16 -0.27 -0.04 3.06 2.35 1xn6A16 PHE 42 HD2 -0.34 -0.07 -0.36 -0.04 7.28 6.47 1xn6A16 PHE 42 HE2 -0.33 0.01 -0.25 -0.04 7.38 6.77 1xn6A16 PHE 42 HZ -0.22 0.04 -0.14 -0.04 7.32 6.96 1xn6A16 VAL 43 H -1.84 0.26 0.10 -0.55 8.24 6.21 1xn6A16 VAL 43 HA -0.53 0.10 0.65 -0.75 4.13 3.59 1xn6A16 VAL 43 HB -0.39 0.11 -0.09 -0.04 2.12 1.71 1xn6A16 VAL 43 HG13 -0.65 0.05 -0.12 -0.04 0.97 0.21 1xn6A16 VAL 43 HG23 -0.64 -0.02 -0.20 -0.04 0.95 0.06 1xn6A16 LEU 44 H -0.36 0.19 -0.00 -0.55 8.37 7.65 1xn6A16 LEU 44 HA -0.31 0.19 0.77 -0.75 4.35 4.25 1xn6A16 LEU 44 HB2 -0.08 0.04 0.03 -0.04 1.64 1.58 1xn6A16 LEU 44 HB3 -0.05 -0.01 0.22 -0.04 1.64 1.76 1xn6A16 LEU 44 HG 0.14 -0.05 -0.01 -0.04 1.64 1.69 1xn6A16 LEU 44 HD13 0.21 0.01 -0.02 -0.04 0.93 1.08 1xn6A16 LEU 44 HD23 0.28 0.00 0.03 -0.04 0.89 1.16 1xn6A16 GLU 45 H -0.21 0.44 -0.17 -0.55 8.60 8.12 1xn6A16 GLU 45 HA -0.04 0.16 0.83 -0.75 4.29 4.48 1xn6A16 GLU 45 HB2 -0.51 -0.03 -0.12 -0.04 2.09 1.38 1xn6A16 GLU 45 HB3 0.11 0.12 -0.10 -0.04 1.99 2.07 1xn6A16 GLU 45 HG2 -0.16 0.23 -0.12 -0.04 2.34 2.24 1xn6A16 GLU 45 HG3 -0.46 -0.04 -0.17 -0.04 2.34 1.63 1xn6A16 VAL 46 H 0.05 0.14 0.09 -0.55 8.24 7.97 1xn6A16 VAL 46 HA 0.08 0.05 0.35 -0.75 4.13 3.86 1xn6A16 VAL 46 HB 0.05 -0.01 0.12 -0.04 2.12 2.24 1xn6A16 VAL 46 HG13 0.04 0.02 -0.05 -0.04 0.97 0.94 1xn6A16 VAL 46 HG23 0.05 -0.00 -0.01 -0.04 0.95 0.94 1xn6A16 GLY 47 H 0.08 0.36 0.12 -0.55 8.43 8.44 1xn6A16 GLY 47 HA2 0.05 0.13 0.34 -0.51 4.01 4.03 1xn6A16 GLY 47 HA3 0.04 -0.01 0.39 -0.51 4.01 3.92 1xn6A16 HIS 48 H 0.17 0.28 -0.42 -0.55 8.41 7.89 1xn6A16 HIS 48 HA 0.05 0.13 0.76 -0.75 4.63 4.81 1xn6A16 HIS 48 HB2 -0.00 -0.06 -0.29 -0.04 3.26 2.86 1xn6A16 HIS 48 HB3 -0.00 -0.04 0.03 -0.04 3.20 3.14 1xn6A16 HIS 48 HD2 0.02 0.06 -0.16 -0.04 6.97 6.85 1xn6A16 HIS 48 HE1 -0.01 -0.02 -0.03 -0.04 7.75 7.64 1xn6A16 GLU 49 H -0.05 0.19 0.21 -0.55 8.60 8.41 1xn6A16 GLU 49 HA 0.01 0.27 1.13 -0.75 4.29 4.94 1xn6A16 GLU 49 HB2 -0.10 0.04 0.03 -0.04 2.09 2.02 1xn6A16 GLU 49 HB3 -0.04 -0.04 -0.01 -0.04 1.99 1.85 1xn6A16 GLU 49 HG2 -0.07 0.04 0.08 -0.04 2.34 2.35 1xn6A16 GLU 49 HG3 -0.05 -0.02 0.13 -0.04 2.34 2.35 1xn6A16 PHE 50 H -0.60 0.46 0.36 -0.55 8.34 8.01 1xn6A16 PHE 50 HA 0.02 0.16 0.79 -0.75 4.62 4.84 1xn6A16 PHE 50 HB2 0.08 -0.02 0.13 -0.04 3.15 3.30 1xn6A16 PHE 50 HB3 0.05 0.08 -0.03 -0.04 3.06 3.11 1xn6A16 PHE 50 HD2 0.06 -0.02 -0.39 -0.04 7.28 6.90 1xn6A16 PHE 50 HE2 -0.01 0.03 -0.02 -0.04 7.38 7.33 1xn6A16 PHE 50 HZ -0.11 -0.03 -0.11 -0.04 7.32 7.03 1xn6A16 HIS 51 H 0.33 0.17 0.19 -0.55 8.41 8.56 1xn6A16 HIS 51 HA 0.07 0.17 0.96 -0.75 4.63 5.07 1xn6A16 HIS 51 HB2 0.09 -0.03 0.08 -0.04 3.26 3.37 1xn6A16 HIS 51 HB3 0.10 0.01 -0.04 -0.04 3.20 3.23 1xn6A16 HIS 51 HD2 0.05 -0.03 0.06 -0.04 6.97 7.00 1xn6A16 HIS 51 HE1 0.02 -0.00 -0.02 -0.04 7.75 7.70 1xn6A16 VAL 52 H 0.34 0.24 0.06 -0.55 8.24 8.34 1xn6A16 VAL 52 HA 0.25 0.12 0.77 -0.75 4.13 4.52 1xn6A16 VAL 52 HB 0.36 0.35 -0.06 -0.04 2.12 2.72 1xn6A16 VAL 52 HG13 0.44 0.05 -0.14 -0.04 0.97 1.27 1xn6A16 VAL 52 HG23 0.37 -0.03 -0.41 -0.04 0.95 0.84 1xn6A16 GLN 53 H 0.14 0.38 0.17 -0.55 8.47 8.62 1xn6A16 GLN 53 HA 0.04 0.08 0.92 -0.75 4.36 4.64 1xn6A16 GLN 53 HB2 0.01 0.01 0.05 -0.04 2.15 2.17 1xn6A16 GLN 53 HB3 0.03 -0.05 0.04 -0.04 2.02 2.00 1xn6A16 GLN 53 HG2 0.05 0.15 0.17 -0.04 2.40 2.74 1xn6A16 GLN 53 HG3 0.05 -0.04 0.17 -0.04 2.39 2.54 1xn6A16 GLN 53 HE21 -0.01 0.02 -0.35 -0.04 6.97 6.59 1xn6A16 GLN 53 HE22 -0.01 -0.02 -0.14 -0.04 7.69 7.48 1xn6A16 SER 54 H 0.01 0.23 0.17 -0.55 8.46 8.32 1xn6A16 SER 54 HA -0.04 0.25 0.94 -0.75 4.49 4.88 1xn6A16 SER 54 HB2 -0.02 -0.04 -0.08 -0.04 3.95 3.78 1xn6A16 SER 54 HB3 -0.00 -0.10 -0.11 -0.04 3.93 3.68 1xn6A16 PRO 55 HA 0.01 0.10 0.53 -0.51 4.44 4.57 1xn6A16 PRO 55 HB2 0.05 0.02 0.06 -0.04 2.28 2.37 1xn6A16 PRO 55 HB3 -0.00 0.02 0.11 -0.04 2.02 2.11 1xn6A16 PRO 55 HG2 -0.02 0.03 0.03 -0.04 2.03 2.03 1xn6A16 PRO 55 HG3 -0.06 0.06 0.07 -0.04 2.03 2.06 1xn6A16 PRO 55 HD2 -0.05 0.12 0.18 -0.04 3.68 3.89 1xn6A16 PRO 55 HD3 -0.07 0.20 0.22 -0.04 3.65 3.96 1xn6A16 PHE 56 H 0.10 0.13 -0.51 -0.55 8.34 7.50 1xn6A16 PHE 56 HA -0.03 0.17 0.84 -0.75 4.62 4.84 1xn6A16 PHE 56 HB2 -0.03 -0.06 -0.11 -0.04 3.15 2.91 1xn6A16 PHE 56 HB3 -0.04 0.07 0.14 -0.04 3.06 3.19 1xn6A16 PHE 56 HD2 -0.02 0.04 0.02 -0.04 7.28 7.28 1xn6A16 PHE 56 HE2 0.00 -0.01 0.01 -0.04 7.38 7.33 1xn6A16 PHE 56 HZ 0.01 -0.02 0.01 -0.04 7.32 7.28 1xn6A16 GLY 57 H -0.04 0.16 -0.19 -0.55 8.43 7.81 1xn6A16 GLY 57 HA2 -0.06 -0.01 0.32 -0.51 4.01 3.75 1xn6A16 GLY 57 HA3 -0.05 0.18 0.59 -0.51 4.01 4.22 1xn6A16 PRO 58 HA 0.03 0.07 0.67 -0.51 4.44 4.71 1xn6A16 PRO 58 HB2 0.14 0.00 0.04 -0.04 2.28 2.42 1xn6A16 PRO 58 HB3 -0.03 0.00 0.12 -0.04 2.02 2.07 1xn6A16 PRO 58 HG2 0.04 0.03 0.13 -0.04 2.03 2.19 1xn6A16 PRO 58 HG3 -0.01 0.01 0.10 -0.04 2.03 2.09 1xn6A16 PRO 58 HD2 -0.01 0.14 0.24 -0.04 3.68 4.00 1xn6A16 PRO 58 HD3 -0.03 0.06 0.22 -0.04 3.65 3.86 1xn6A16 SER 59 H 0.10 0.32 0.07 -0.55 8.46 8.40 1xn6A16 SER 59 HA 0.03 0.15 0.82 -0.75 4.49 4.74 1xn6A16 SER 59 HB2 -0.09 0.09 -0.15 -0.04 3.95 3.76 1xn6A16 SER 59 HB3 -0.07 -0.09 -0.02 -0.04 3.93 3.72 1xn6A16 PRO 60 HA 0.10 0.04 0.53 -0.51 4.44 4.60 1xn6A16 PRO 60 HB2 -0.13 0.02 0.17 -0.04 2.28 2.30 1xn6A16 PRO 60 HB3 -0.12 0.06 0.30 -0.04 2.02 2.22 1xn6A16 PRO 60 HG2 -0.06 -0.04 -0.01 -0.04 2.03 1.89 1xn6A16 PRO 60 HG3 -0.11 0.02 0.02 -0.04 2.03 1.93 1xn6A16 PRO 60 HD2 0.02 0.05 -0.00 -0.04 3.68 3.71 1xn6A16 PRO 60 HD3 0.09 0.18 -0.15 -0.04 3.65 3.74 1xn6A16 CYS 61 H -0.40 0.39 0.29 -0.55 8.50 8.23 1xn6A16 CYS 61 HA 0.02 0.04 0.72 -0.75 4.58 4.61 1xn6A16 CYS 61 HB2 -0.02 0.05 -0.01 -0.04 2.97 2.94 1xn6A16 CYS 61 HB3 0.15 0.07 -0.03 -0.04 2.97 3.11 1xn6A16 LYS 62 H -0.00 0.52 0.29 -0.55 8.42 8.67 1xn6A16 LYS 62 HA -0.02 0.29 0.90 -0.75 4.32 4.73 1xn6A16 LYS 62 HB2 -0.05 -0.02 -0.18 -0.04 1.87 1.58 1xn6A16 LYS 62 HB3 0.00 -0.05 0.02 -0.04 1.79 1.72 1xn6A16 LYS 62 HG2 0.07 0.12 -0.37 -0.04 1.46 1.23 1xn6A16 LYS 62 HG3 0.02 0.01 -0.47 -0.04 1.46 0.97 1xn6A16 LYS 62 HD2 0.02 -0.06 -0.11 -0.04 1.69 1.49 1xn6A16 LYS 62 HD3 0.02 -0.00 -0.05 -0.04 1.68 1.61 1xn6A16 LYS 62 HE2 -0.02 -0.04 -0.07 -0.04 2.99 2.81 1xn6A16 LYS 62 HE3 -0.01 -0.04 -0.04 -0.04 2.99 2.86 1xn6A16 VAL 63 H 0.26 0.48 0.19 -0.55 8.24 8.61 1xn6A16 VAL 63 HA 0.24 0.04 0.71 -0.75 4.13 4.36 1xn6A16 VAL 63 HB 0.14 0.06 0.25 -0.04 2.12 2.52 1xn6A16 VAL 63 HG13 0.16 -0.04 -0.08 -0.04 0.97 0.97 1xn6A16 VAL 63 HG23 0.16 0.01 0.15 -0.04 0.95 1.23 1xn6A16 LEU 64 H 0.14 0.58 0.31 -0.55 8.37 8.85 1xn6A16 LEU 64 HA 0.06 0.16 0.88 -0.75 4.35 4.69 1xn6A16 LEU 64 HB2 0.04 -0.08 -0.02 -0.04 1.64 1.54 1xn6A16 LEU 64 HB3 0.03 0.01 -0.02 -0.04 1.64 1.63 1xn6A16 LEU 64 HG 0.05 -0.05 -0.07 -0.04 1.64 1.53 1xn6A16 LEU 64 HD13 -0.02 0.01 -0.17 -0.04 0.93 0.71 1xn6A16 LEU 64 HD23 0.03 0.02 -0.08 -0.04 0.89 0.81 1xn6A16 GLU 65 H 0.10 0.20 0.28 -0.55 8.60 8.64 1xn6A16 GLU 65 HA 0.07 0.23 0.96 -0.75 4.29 4.80 1xn6A16 GLU 65 HB2 0.06 -0.03 -0.11 -0.04 2.09 1.97 1xn6A16 GLU 65 HB3 0.10 -0.01 -0.09 -0.04 1.99 1.95 1xn6A16 GLU 65 HG2 0.05 0.01 -0.05 -0.04 2.34 2.30 1xn6A16 GLU 65 HG3 0.05 0.02 0.02 -0.04 2.34 2.38 1xn6A16 ILE 66 H 0.07 0.26 0.14 -0.55 8.25 8.17 1xn6A16 ILE 66 HA 0.20 0.15 0.99 -0.75 4.18 4.76 1xn6A16 ILE 66 HB 0.08 -0.01 0.04 -0.04 1.89 1.95 1xn6A16 ILE 66 HG12 0.17 0.12 -0.16 -0.04 1.49 1.59 1xn6A16 ILE 66 HG13 0.11 -0.10 -0.63 -0.04 1.21 0.55 1xn6A16 ILE 66 HG23 0.16 0.00 -0.13 -0.04 0.93 0.92 1xn6A16 ILE 66 HD13 0.05 0.03 -0.49 -0.04 0.88 0.43 1xn6A16 ASP 67 H 0.05 0.32 0.05 -0.55 8.40 8.28 1xn6A16 ASP 67 HA -0.14 0.09 0.66 -0.75 4.63 4.48 1xn6A16 ASP 67 HB2 -0.08 0.10 -0.03 -0.04 2.71 2.65 1xn6A16 ASP 67 HB3 -0.27 -0.12 0.05 -0.04 2.70 2.32 1xn6A16 GLU 68 H -0.35 0.13 0.01 -0.55 8.60 7.83 1xn6A16 GLU 68 HA -3.56 0.09 0.29 -0.75 4.29 0.35 1xn6A16 GLU 68 HB2 -0.28 0.03 0.06 -0.04 2.09 1.86 1xn6A16 GLU 68 HB3 -0.32 -0.01 0.12 -0.04 1.99 1.74 1xn6A16 GLU 68 HG2 -0.47 0.04 -0.27 -0.04 2.34 1.59 1xn6A16 GLU 68 HG3 -1.19 -0.03 -0.25 -0.04 2.34 0.83 1xn6A16 PRO 69 HA -0.32 0.06 0.43 -0.51 4.44 4.11 1xn6A16 PRO 69 HB2 -0.17 0.04 0.20 -0.04 2.28 2.31 1xn6A16 PRO 69 HB3 -0.18 -0.01 0.08 -0.04 2.02 1.87 1xn6A16 PRO 69 HG2 -0.17 0.06 0.01 -0.04 2.03 1.88 1xn6A16 PRO 69 HG3 -0.16 0.03 0.03 -0.04 2.03 1.89 1xn6A16 PRO 69 HD2 -0.31 -0.02 -0.25 -0.04 3.68 3.05 1xn6A16 PRO 69 HD3 -0.32 0.06 0.07 -0.04 3.65 3.42 1xn6A16 ASN 70 H -0.46 0.68 -0.39 -0.55 8.53 7.81 1xn6A16 ASN 70 HA -0.24 -0.00 0.42 -0.75 4.76 4.18 1xn6A16 ASN 70 HB2 -0.35 -0.00 -0.47 -0.04 2.88 2.02 1xn6A16 ASN 70 HB3 -0.75 -0.05 0.05 -0.04 2.79 2.01 1xn6A16 ASN 70 HD21 -0.19 0.37 0.36 -0.04 7.03 7.53 1xn6A16 ASN 70 HD22 -0.14 -0.12 0.11 -0.04 7.74 7.56 1xn6A16 HIS 71 H -0.36 0.58 0.26 -0.55 8.41 8.35 1xn6A16 HIS 71 HA 0.14 0.10 0.39 -0.75 4.63 4.51 1xn6A16 HIS 71 HB2 0.10 0.11 0.23 -0.04 3.26 3.67 1xn6A16 HIS 71 HB3 0.03 0.07 0.50 -0.04 3.20 3.75 1xn6A16 HIS 71 HD2 0.02 -0.04 -0.46 -0.04 6.97 6.45 1xn6A16 HIS 71 HE1 -0.02 -0.01 -0.08 -0.04 7.75 7.61 1xn6A16 LEU 72 H 0.41 0.43 0.27 -0.55 8.37 8.92 1xn6A16 LEU 72 HA 0.27 0.05 0.56 -0.75 4.35 4.47 1xn6A16 LEU 72 HB2 0.37 0.12 0.34 -0.04 1.64 2.43 1xn6A16 LEU 72 HB3 0.69 -0.06 -0.27 -0.04 1.64 1.96 1xn6A16 LEU 72 HG 0.46 -0.01 -0.30 -0.04 1.64 1.75 1xn6A16 LEU 72 HD13 0.38 -0.01 -0.01 -0.04 0.93 1.26 1xn6A16 LEU 72 HD23 0.49 0.04 0.06 -0.04 0.89 1.43 1xn6A16 SER 73 H 0.20 0.57 0.40 -0.55 8.46 9.09 1xn6A16 SER 73 HA -0.03 0.27 1.03 -0.75 4.49 5.00 1xn6A16 SER 73 HB2 -0.04 -0.01 -0.02 -0.04 3.95 3.84 1xn6A16 SER 73 HB3 -0.10 0.09 0.01 -0.04 3.93 3.89 1xn6A16 PHE 74 H -0.52 0.48 0.30 -0.55 8.34 8.04 1xn6A16 PHE 74 HA 0.02 -0.02 0.83 -0.75 4.62 4.71 1xn6A16 PHE 74 HB2 -0.01 0.03 -0.17 -0.04 3.15 2.96 1xn6A16 PHE 74 HB3 0.08 0.03 -0.16 -0.04 3.06 2.97 1xn6A16 PHE 74 HD2 -0.16 -0.06 -0.30 -0.04 7.28 6.71 1xn6A16 PHE 74 HE2 -0.60 -0.05 -0.10 -0.04 7.38 6.58 1xn6A16 PHE 74 HZ -0.50 -0.02 -0.14 -0.04 7.32 6.62 1xn6A16 SER 75 H 0.11 0.76 0.30 -0.55 8.46 9.08 1xn6A16 SER 75 HA 0.01 0.16 0.99 -0.75 4.49 4.90 1xn6A16 SER 75 HB2 0.04 0.05 0.00 -0.04 3.95 4.00 1xn6A16 SER 75 HB3 0.02 -0.03 0.04 -0.04 3.93 3.93 1xn6A16 TRP 76 H 0.25 0.78 0.41 -0.55 7.97 8.87 1xn6A16 TRP 76 HA 0.11 0.17 0.93 -0.75 4.62 5.07 1xn6A16 TRP 76 HB2 0.18 -0.03 0.01 -0.04 3.23 3.35 1xn6A16 TRP 76 HB3 0.13 -0.11 0.05 -0.04 3.23 3.26 1xn6A16 TRP 76 HD1 0.12 0.29 -0.03 -0.04 7.22 7.56 1xn6A16 TRP 76 HE1 0.25 0.07 -0.13 -0.04 10.20 10.35 1xn6A16 TRP 76 HE3 0.24 -0.08 -0.16 -0.04 7.59 7.54 1xn6A16 TRP 76 HZ2 -0.40 0.04 -0.11 -0.04 7.44 6.92 1xn6A16 TRP 76 HZ3 0.51 -0.03 -0.10 -0.04 7.13 7.47 1xn6A16 TRP 76 HH2 0.31 0.02 -0.07 -0.04 7.19 7.41 1xn6A16 ASP 77 H 0.25 0.60 0.23 -0.55 8.40 8.94 1xn6A16 ASP 77 HA -0.03 -0.01 0.52 -0.75 4.63 4.36 1xn6A16 ASP 77 HB2 0.03 0.14 -0.18 -0.04 2.71 2.66 1xn6A16 ASP 77 HB3 -0.03 -0.01 0.01 -0.04 2.70 2.63 1xn6A16 THR 78 H -0.10 0.07 0.14 -0.55 8.28 7.85 1xn6A16 THR 78 HA -0.14 -0.02 0.35 -0.75 4.39 3.83 1xn6A16 THR 78 HB -0.11 0.15 0.20 -0.04 4.32 4.52 1xn6A16 THR 78 HG23 -0.05 0.04 0.12 -0.04 1.22 1.30 1xn6A16 ASP 79 H -0.35 -0.07 -0.19 -0.55 8.40 7.24 1xn6A16 ASP 79 HA -0.83 0.22 0.41 -0.75 4.63 3.67 1xn6A16 ASP 79 HB2 -2.12 -0.12 -0.18 -0.04 2.71 0.25 1xn6A16 ASP 79 HB3 -1.83 0.06 0.10 -0.04 2.70 0.99 1xn6A16 GLY 80 H -0.42 0.41 0.14 -0.55 8.43 8.01 1xn6A16 GLY 80 HA2 -0.21 0.02 0.35 -0.51 4.01 3.66 1xn6A16 GLY 80 HA3 -0.38 0.09 0.71 -0.51 4.01 3.92 1xn6A16 TRP 81 H -0.08 0.27 0.21 -0.55 7.97 7.83 1xn6A16 TRP 81 HA -0.12 0.23 1.03 -0.75 4.62 5.00 1xn6A16 TRP 81 HB2 0.10 0.00 -0.03 -0.04 3.23 3.26 1xn6A16 TRP 81 HB3 0.21 0.05 0.04 -0.04 3.23 3.49 1xn6A16 TRP 81 HD1 -0.96 0.04 -0.25 -0.04 7.22 6.00 1xn6A16 TRP 81 HE1 -2.08 -0.09 -0.15 -0.04 10.20 7.84 1xn6A16 TRP 81 HE3 -0.19 0.02 -0.11 -0.04 7.59 7.27 1xn6A16 TRP 81 HZ2 0.03 -0.06 -0.08 -0.04 7.44 7.29 1xn6A16 TRP 81 HZ3 -0.25 0.05 -0.05 -0.04 7.13 6.83 1xn6A16 TRP 81 HH2 -0.08 0.02 -0.03 -0.04 7.19 7.06 1xn6A16 VAL 82 H 0.30 0.81 0.43 -0.55 8.24 9.23 1xn6A16 VAL 82 HA -0.03 0.15 1.11 -0.75 4.13 4.61 1xn6A16 VAL 82 HB 0.03 -0.02 -0.04 -0.04 2.12 2.05 1xn6A16 VAL 82 HG13 -0.16 0.00 -0.16 -0.04 0.97 0.61 1xn6A16 VAL 82 HG23 -0.00 -0.01 -0.17 -0.04 0.95 0.73 1xn6A16 VAL 83 H -0.76 0.50 0.32 -0.55 8.24 7.75 1xn6A16 VAL 83 HA -0.39 0.34 1.13 -0.75 4.13 4.45 1xn6A16 VAL 83 HB -0.70 -0.01 0.05 -0.04 2.12 1.42 1xn6A16 VAL 83 HG13 -0.67 0.01 -0.10 -0.04 0.97 0.17 1xn6A16 VAL 83 HG23 -0.00 -0.04 -0.32 -0.04 0.95 0.55 1xn6A16 SER 84 H -0.51 0.57 0.37 -0.55 8.46 8.36 1xn6A16 SER 84 HA -0.48 0.16 1.00 -0.75 4.49 4.42 1xn6A16 SER 84 HB2 -0.28 -0.13 0.10 -0.04 3.95 3.60 1xn6A16 SER 84 HB3 -0.27 -0.04 0.07 -0.04 3.93 3.65 1xn6A16 PHE 85 H 0.10 0.26 0.23 -0.55 8.34 8.38 1xn6A16 PHE 85 HA 0.03 0.15 1.02 -0.75 4.62 5.06 1xn6A16 PHE 85 HB2 0.13 0.00 0.21 -0.04 3.15 3.45 1xn6A16 PHE 85 HB3 -0.08 0.07 0.02 -0.04 3.06 3.02 1xn6A16 PHE 85 HD2 0.54 0.01 -0.00 -0.04 7.28 7.78 1xn6A16 PHE 85 HE2 -0.09 0.01 -0.07 -0.04 7.38 7.18 1xn6A16 PHE 85 HZ -0.21 0.02 -0.07 -0.04 7.32 7.02 1xn6A16 ASP 86 H -0.08 0.50 0.27 -0.55 8.40 8.54 1xn6A16 ASP 86 HA 0.03 0.10 0.65 -0.75 4.63 4.66 1xn6A16 ASP 86 HB2 -0.04 -0.01 0.20 -0.04 2.71 2.82 1xn6A16 ASP 86 HB3 0.04 0.00 0.01 -0.04 2.70 2.71 1xn6A16 LEU 87 H 0.17 0.32 0.28 -0.55 8.37 8.59 1xn6A16 LEU 87 HA -0.02 0.28 0.90 -0.75 4.35 4.76 1xn6A16 LEU 87 HB2 0.06 0.31 0.14 -0.04 1.64 2.10 1xn6A16 LEU 87 HB3 0.06 -0.19 -0.01 -0.04 1.64 1.45 1xn6A16 LEU 87 HG -0.18 0.20 -0.19 -0.04 1.64 1.42 1xn6A16 LEU 87 HD13 0.24 -0.04 -0.19 -0.04 0.93 0.90 1xn6A16 LEU 87 HD23 0.22 -0.02 -0.29 -0.04 0.89 0.75 1xn6A16 LYS 88 H 0.04 0.44 0.27 -0.55 8.42 8.63 1xn6A16 LYS 88 HA 0.01 0.18 1.01 -0.75 4.32 4.77 1xn6A16 LYS 88 HB2 0.03 0.05 -0.10 -0.04 1.87 1.81 1xn6A16 LYS 88 HB3 0.03 -0.07 0.12 -0.04 1.79 1.83 1xn6A16 LYS 88 HG2 0.01 0.12 -0.24 -0.04 1.46 1.30 1xn6A16 LYS 88 HG3 0.01 0.02 0.03 -0.04 1.46 1.47 1xn6A16 LYS 88 HD2 0.02 -0.07 -0.07 -0.04 1.69 1.53 1xn6A16 LYS 88 HD3 0.01 0.05 -0.09 -0.04 1.68 1.61 1xn6A16 LYS 88 HE2 0.02 -0.00 -0.05 -0.04 2.99 2.91 1xn6A16 LYS 88 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.90 1xn6A16 ASP 89 H -0.00 0.21 0.15 -0.55 8.40 8.21 1xn6A16 ASP 89 HA 0.03 -0.05 0.61 -0.75 4.63 4.47 1xn6A16 ASP 89 HB2 -0.01 -0.02 0.13 -0.04 2.71 2.78 1xn6A16 ASP 89 HB3 -0.01 0.07 0.19 -0.04 2.70 2.91 1xn6A16 LEU 90 H 0.03 0.21 0.48 -0.55 8.37 8.54 1xn6A16 LEU 90 HA 0.01 0.20 0.93 -0.75 4.35 4.74 1xn6A16 LEU 90 HB2 0.03 0.13 -0.13 -0.04 1.64 1.62 1xn6A16 LEU 90 HB3 0.02 -0.00 -0.02 -0.04 1.64 1.59 1xn6A16 LEU 90 HG 0.03 0.06 0.01 -0.04 1.64 1.71 1xn6A16 LEU 90 HD13 0.03 -0.02 -0.25 -0.04 0.93 0.64 1xn6A16 LEU 90 HD23 0.02 0.00 -0.26 -0.04 0.89 0.61 1xn6A16 GLY 91 H 0.03 0.25 0.38 -0.55 8.43 8.53 1xn6A16 GLY 91 HA2 0.02 -0.06 0.39 -0.51 4.01 3.85 1xn6A16 GLY 91 HA3 0.01 0.24 0.83 -0.51 4.01 4.58 1xn6A16 ASP 92 H 0.01 0.16 0.17 -0.55 8.40 8.19 1xn6A16 ASP 92 HA 0.01 0.03 0.33 -0.75 4.63 4.25 1xn6A16 ASP 92 HB2 0.02 0.09 -0.40 -0.04 2.71 2.38 1xn6A16 ASP 92 HB3 0.01 0.06 0.19 -0.04 2.70 2.92 1xn6A16 ASN 93 H 0.02 -0.09 -0.41 -0.55 8.53 7.50 1xn6A16 ASN 93 HA 0.03 -0.13 0.06 -0.75 4.76 3.96 1xn6A16 ASN 93 HB2 0.02 0.20 -0.34 -0.04 2.88 2.71 1xn6A16 ASN 93 HB3 0.02 0.04 0.12 -0.04 2.79 2.94 1xn6A16 ASN 93 HD21 0.01 -0.06 -0.25 -0.04 7.03 6.70 1xn6A16 ASN 93 HD22 0.01 0.01 -0.06 -0.04 7.74 7.65 1xn6A16 LYS 94 H 0.03 0.20 -0.12 -0.55 8.42 7.98 1xn6A16 LYS 94 HA 0.07 0.13 1.15 -0.75 4.32 4.92 1xn6A16 LYS 94 HB2 0.03 0.14 -0.03 -0.04 1.87 1.97 1xn6A16 LYS 94 HB3 0.04 -0.11 -0.01 -0.04 1.79 1.67 1xn6A16 LYS 94 HG2 0.05 0.10 0.10 -0.04 1.46 1.67 1xn6A16 LYS 94 HG3 0.03 0.13 -0.25 -0.04 1.46 1.33 1xn6A16 LYS 94 HD2 0.02 -0.01 -0.07 -0.04 1.69 1.59 1xn6A16 LYS 94 HD3 0.02 -0.07 -0.08 -0.04 1.68 1.51 1xn6A16 LYS 94 HE2 0.02 -0.00 -0.19 -0.04 2.99 2.78 1xn6A16 LYS 94 HE3 0.03 -0.00 -0.12 -0.04 2.99 2.86 1xn6A16 THR 95 H 0.10 0.52 0.36 -0.55 8.28 8.71 1xn6A16 THR 95 HA 0.06 0.07 0.87 -0.75 4.39 4.64 1xn6A16 THR 95 HB 0.16 0.02 -0.25 -0.04 4.32 4.21 1xn6A16 THR 95 HG23 0.09 -0.02 -0.10 -0.04 1.22 1.16 1xn6A16 GLU 96 H 0.06 0.56 0.34 -0.55 8.60 9.01 1xn6A16 GLU 96 HA 0.04 0.22 0.97 -0.75 4.29 4.77 1xn6A16 GLU 96 HB2 0.03 0.00 0.09 -0.04 2.09 2.17 1xn6A16 GLU 96 HB3 0.04 -0.05 0.02 -0.04 1.99 1.96 1xn6A16 GLU 96 HG2 0.02 0.07 -0.07 -0.04 2.34 2.32 1xn6A16 GLU 96 HG3 0.01 -0.01 -0.07 -0.04 2.34 2.23 1xn6A16 PHE 97 H 0.10 0.88 0.47 -0.55 8.34 9.24 1xn6A16 PHE 97 HA 0.12 0.33 1.02 -0.75 4.62 5.33 1xn6A16 PHE 97 HB2 0.18 -0.07 -0.04 -0.04 3.15 3.18 1xn6A16 PHE 97 HB3 -0.10 0.01 0.14 -0.04 3.06 3.07 1xn6A16 PHE 97 HD2 0.24 -0.05 -0.28 -0.04 7.28 7.15 1xn6A16 PHE 97 HE2 0.31 -0.00 -0.10 -0.04 7.38 7.54 1xn6A16 PHE 97 HZ 0.41 0.00 -0.06 -0.04 7.32 7.63 1xn6A16 THR 98 H 0.01 0.34 0.11 -0.55 8.28 8.19 1xn6A16 THR 98 HA 0.20 0.41 0.81 -0.75 4.39 5.05 1xn6A16 THR 98 HB 0.03 -0.04 0.06 -0.04 4.32 4.32 1xn6A16 THR 98 HG23 0.04 -0.02 -0.18 -0.04 1.22 1.02 1xn6A16 LEU 99 H 0.27 0.43 0.20 -0.55 8.37 8.72 1xn6A16 LEU 99 HA 0.17 0.20 0.92 -0.75 4.35 4.89 1xn6A16 LEU 99 HB2 0.59 0.02 0.06 -0.04 1.64 2.27 1xn6A16 LEU 99 HB3 0.23 0.03 0.17 -0.04 1.64 2.03 1xn6A16 LEU 99 HG -0.15 0.06 -0.38 -0.04 1.64 1.12 1xn6A16 LEU 99 HD13 -0.47 0.01 -0.10 -0.04 0.93 0.33 1xn6A16 LEU 99 HD23 -0.14 0.00 -0.07 -0.04 0.89 0.64 1xn6A16 ILE 100 H -0.14 0.54 0.39 -0.55 8.25 8.49 1xn6A16 ILE 100 HA -0.03 0.43 0.82 -0.75 4.18 4.65 1xn6A16 ILE 100 HB -0.10 0.04 0.07 -0.04 1.89 1.86 1xn6A16 ILE 100 HG12 -0.02 -0.03 -0.22 -0.04 1.49 1.18 1xn6A16 ILE 100 HG13 -0.01 0.05 -0.49 -0.04 1.21 0.71 1xn6A16 ILE 100 HG23 -0.04 -0.04 -0.26 -0.04 0.93 0.54 1xn6A16 ILE 100 HD13 -0.04 0.00 -0.14 -0.04 0.88 0.66 1xn6A16 HIS 101 H 0.02 0.23 0.11 -0.55 8.41 8.23 1xn6A16 HIS 101 HA -0.10 0.42 1.24 -0.75 4.63 5.44 1xn6A16 HIS 101 HB2 -0.18 0.02 -0.00 -0.04 3.26 3.06 1xn6A16 HIS 101 HB3 -0.07 -0.01 0.13 -0.04 3.20 3.21 1xn6A16 HIS 101 HD2 0.12 0.23 -0.02 -0.04 6.97 7.26 1xn6A16 HIS 101 HE1 -0.22 -0.02 -0.11 -0.04 7.75 7.36 1xn6A16 GLY 102 H 0.19 0.48 0.28 -0.55 8.43 8.84 1xn6A16 GLY 102 HA2 0.18 0.17 0.85 -0.51 4.01 4.70 1xn6A16 GLY 102 HA3 0.12 0.03 0.33 -0.51 4.01 3.98 1xn6A16 GLY 103 H 0.17 0.22 0.13 -0.55 8.43 8.41 1xn6A16 GLY 103 HA2 0.06 0.01 0.38 -0.51 4.01 3.94 1xn6A16 GLY 103 HA3 0.05 0.23 0.89 -0.51 4.01 4.67 1xn6A16 TRP 104 H 0.19 0.02 0.02 -0.55 7.97 7.64 1xn6A16 TRP 104 HA 0.16 0.11 0.37 -0.75 4.62 4.50 1xn6A16 TRP 104 HB2 0.05 0.01 -0.04 -0.04 3.23 3.21 1xn6A16 TRP 104 HB3 0.09 -0.07 0.11 -0.04 3.23 3.32 1xn6A16 TRP 104 HD1 -0.05 0.01 0.00 -0.04 7.22 7.13 1xn6A16 TRP 104 HE1 -0.49 0.07 -0.10 -0.04 10.20 9.65 1xn6A16 TRP 104 HE3 0.16 -0.02 0.04 -0.04 7.59 7.73 1xn6A16 TRP 104 HZ2 -0.65 0.03 -0.09 -0.04 7.44 6.69 1xn6A16 TRP 104 HZ3 0.23 -0.05 0.06 -0.04 7.13 7.33 1xn6A16 TRP 104 HH2 0.24 0.05 -0.05 -0.04 7.19 7.39 1xn6A16 LYS 105 H 0.35 -0.01 0.18 -0.55 8.42 8.39 1xn6A16 LYS 105 HA 0.16 0.27 0.97 -0.75 4.32 4.97 1xn6A16 LYS 105 HB2 0.15 -0.03 0.11 -0.04 1.87 2.06 1xn6A16 LYS 105 HB3 0.10 -0.02 0.02 -0.04 1.79 1.85 1xn6A16 LYS 105 HG2 0.07 -0.01 0.07 -0.04 1.46 1.55 1xn6A16 LYS 105 HG3 0.09 0.19 -0.15 -0.04 1.46 1.55 1xn6A16 LYS 105 HD2 0.05 -0.05 0.01 -0.04 1.69 1.66 1xn6A16 LYS 105 HD3 0.03 0.01 0.00 -0.04 1.68 1.68 1xn6A16 LYS 105 HE2 0.03 0.01 0.00 -0.04 2.99 2.99 1xn6A16 LYS 105 HE3 0.06 0.07 -0.03 -0.04 2.99 3.05 1xn6A16 HIS 106 H 0.26 0.19 0.25 -0.55 8.41 8.56 1xn6A16 HIS 106 HA 0.05 0.15 0.74 -0.75 4.63 4.82 1xn6A16 HIS 106 HB2 0.06 0.03 -0.15 -0.04 3.26 3.16 1xn6A16 HIS 106 HB3 0.04 -0.20 0.05 -0.04 3.20 3.05 1xn6A16 HIS 106 HD2 0.02 -0.04 0.06 -0.04 6.97 6.96 1xn6A16 HIS 106 HE1 0.01 -0.02 0.10 -0.04 7.75 7.80 1xn6A16 PRO 107 HA -0.11 0.05 0.61 -0.51 4.44 4.47 1xn6A16 PRO 107 HB2 -0.13 0.09 0.03 -0.04 2.28 2.22 1xn6A16 PRO 107 HB3 -0.17 -0.02 0.11 -0.04 2.02 1.90 1xn6A16 PRO 107 HG2 -0.25 0.10 0.05 -0.04 2.03 1.89 1xn6A16 PRO 107 HG3 -0.21 0.10 -0.00 -0.04 2.03 1.88 1xn6A16 PRO 107 HD2 -0.82 0.11 0.24 -0.04 3.68 3.17 1xn6A16 PRO 107 HD3 -0.32 0.11 0.15 -0.04 3.65 3.55 1xn6A16 ASP 108 H -0.03 0.02 -0.11 -0.55 8.40 7.73 1xn6A16 ASP 108 HA 0.00 0.10 0.45 -0.75 4.63 4.43 1xn6A16 ASP 108 HB2 0.09 -0.03 0.12 -0.04 2.71 2.85 1xn6A16 ASP 108 HB3 0.13 -0.01 0.01 -0.04 2.70 2.79 1xn6A16 GLU 109 H 0.13 -0.09 -0.18 -0.55 8.60 7.91 1xn6A16 GLU 109 HA 0.07 0.13 0.51 -0.75 4.29 4.25 1xn6A16 GLU 109 HB2 0.10 0.06 0.13 -0.04 2.09 2.34 1xn6A16 GLU 109 HB3 0.10 -0.02 0.08 -0.04 1.99 2.10 1xn6A16 GLU 109 HG2 0.19 -0.10 0.09 -0.04 2.34 2.48 1xn6A16 GLU 109 HG3 0.18 0.05 -0.23 -0.04 2.34 2.30 1xn6A16 ILE 110 H 0.09 0.20 0.19 -0.55 8.25 8.18 1xn6A16 ILE 110 HA 0.17 0.15 0.92 -0.75 4.18 4.67 1xn6A16 ILE 110 HB 0.08 0.04 -0.01 -0.04 1.89 1.96 1xn6A16 ILE 110 HG12 0.06 -0.02 -0.33 -0.04 1.49 1.15 1xn6A16 ILE 110 HG13 0.05 0.02 -0.07 -0.04 1.21 1.17 1xn6A16 ILE 110 HG23 0.12 0.02 0.02 -0.04 0.93 1.05 1xn6A16 ILE 110 HD13 0.04 0.03 -0.14 -0.04 0.88 0.77 1xn6A16 LEU 111 H 0.31 0.11 0.17 -0.55 8.37 8.41 1xn6A16 LEU 111 HA 0.13 0.20 0.65 -0.75 4.35 4.58 1xn6A16 LEU 111 HB2 0.55 -0.02 0.12 -0.04 1.64 2.24 1xn6A16 LEU 111 HB3 0.17 -0.03 -0.14 -0.04 1.64 1.60 1xn6A16 LEU 111 HG -0.03 0.01 0.06 -0.04 1.64 1.65 1xn6A16 LEU 111 HD13 0.06 -0.02 -0.05 -0.04 0.93 0.89 1xn6A16 LEU 111 HD23 -0.34 0.04 -0.05 -0.04 0.89 0.50 1xn6A16 PRO 112 HA 0.04 0.13 0.53 -0.51 4.44 4.63 1xn6A16 PRO 112 HB2 -0.00 0.06 0.00 -0.04 2.28 2.29 1xn6A16 PRO 112 HB3 0.02 0.04 0.09 -0.04 2.02 2.13 1xn6A16 PRO 112 HG2 -0.03 0.04 0.12 -0.04 2.03 2.12 1xn6A16 PRO 112 HG3 0.01 0.07 0.11 -0.04 2.03 2.17 1xn6A16 PRO 112 HD2 -0.01 0.12 0.22 -0.04 3.68 3.96 1xn6A16 PRO 112 HD3 0.05 0.22 0.31 -0.04 3.65 4.18 1xn6A16 LYS 113 H -0.06 0.16 -0.03 -0.55 8.42 7.94 1xn6A16 LYS 113 HA -0.04 0.16 0.51 -0.75 4.32 4.19 1xn6A16 LYS 113 HB2 -0.14 -0.03 0.10 -0.04 1.87 1.75 1xn6A16 LYS 113 HB3 -0.20 0.05 0.11 -0.04 1.79 1.71 1xn6A16 LYS 113 HG2 -0.05 0.00 -0.05 -0.04 1.46 1.32 1xn6A16 LYS 113 HG3 -0.09 -0.04 -0.01 -0.04 1.46 1.28 1xn6A16 LYS 113 HD2 -0.08 -0.05 -0.02 -0.04 1.69 1.50 1xn6A16 LYS 113 HD3 -0.10 0.08 -0.06 -0.04 1.68 1.56 1xn6A16 LYS 113 HE2 -0.02 0.05 -0.03 -0.04 2.99 2.95 1xn6A16 LYS 113 HE3 -0.03 -0.04 -0.02 -0.04 2.99 2.86 1xn6A16 ALA 114 H 0.03 0.57 -0.72 -0.55 8.40 7.72 1xn6A16 ALA 114 HA 0.05 0.09 0.31 -0.75 4.34 4.03 1xn6A16 ALA 114 HB3 0.17 -0.02 -0.22 -0.04 1.41 1.31 1xn6A16 ASN 115 H 0.15 0.14 -0.02 -0.55 8.53 8.25 1xn6A16 ASN 115 HA 0.10 0.03 0.42 -0.75 4.76 4.56 1xn6A16 ASN 115 HB2 0.06 0.01 -0.25 -0.04 2.88 2.67 1xn6A16 ASN 115 HB3 0.07 0.12 0.56 -0.04 2.79 3.49 1xn6A16 ASN 115 HD21 0.05 0.03 0.06 -0.04 7.03 7.12 1xn6A16 ASN 115 HD22 0.04 -0.05 -0.01 -0.04 7.74 7.69 1xn6A16 ALA 116 H 0.16 0.06 0.10 -0.55 8.40 8.17 1xn6A16 ALA 116 HA 0.05 0.04 0.40 -0.75 4.34 4.07 1xn6A16 ALA 116 HB3 0.08 0.04 -0.22 -0.04 1.41 1.27 1xn6A16 LYS 117 H -0.01 0.19 0.13 -0.55 8.42 8.18 1xn6A16 LYS 117 HA -0.06 0.14 0.50 -0.75 4.32 4.15 1xn6A16 LYS 117 HB2 -0.07 -0.02 0.18 -0.04 1.87 1.92 1xn6A16 LYS 117 HB3 -0.10 0.01 0.10 -0.04 1.79 1.76 1xn6A16 LYS 117 HG2 -0.02 0.11 0.09 -0.04 1.46 1.60 1xn6A16 LYS 117 HG3 -0.02 -0.01 0.13 -0.04 1.46 1.51 1xn6A16 LYS 117 HD2 -0.04 -0.01 0.05 -0.04 1.69 1.66 1xn6A16 LYS 117 HD3 -0.05 0.01 0.05 -0.04 1.68 1.66 1xn6A16 LYS 117 HE2 -0.02 0.06 0.04 -0.04 2.99 3.03 1xn6A16 LYS 117 HE3 -0.01 -0.00 0.03 -0.04 2.99 2.97 1xn6A16 SER 118 H -0.27 0.29 0.35 -0.55 8.46 8.28 1xn6A16 SER 118 HA -1.39 0.11 0.43 -0.75 4.49 2.89 1xn6A16 SER 118 HB2 -0.92 0.09 0.20 -0.04 3.95 3.29 1xn6A16 SER 118 HB3 -0.63 -0.04 0.17 -0.04 3.93 3.39 1xn6A16 SER 119 H -0.34 0.16 -0.06 -0.55 8.46 7.68 1xn6A16 SER 119 HA -0.28 0.07 0.29 -0.75 4.49 3.81 1xn6A16 SER 119 HB2 -0.15 0.06 0.07 -0.04 3.95 3.89 1xn6A16 SER 119 HB3 -0.18 -0.01 0.11 -0.04 3.93 3.80 1xn6A16 ILE 120 H -0.21 0.26 -0.67 -0.55 8.25 7.08 1xn6A16 ILE 120 HA -0.11 0.10 0.59 -0.75 4.18 4.01 1xn6A16 ILE 120 HB -0.09 0.16 0.13 -0.04 1.89 2.05 1xn6A16 ILE 120 HG12 -0.07 0.03 -0.03 -0.04 1.49 1.38 1xn6A16 ILE 120 HG13 -0.10 -0.12 -0.01 -0.04 1.21 0.95 1xn6A16 ILE 120 HG23 -0.05 -0.00 -0.02 -0.04 0.93 0.81 1xn6A16 ILE 120 HD13 -0.04 0.00 0.04 -0.04 0.88 0.84 1xn6A16 ILE 121 H -0.24 0.49 0.12 -0.55 8.25 8.06 1xn6A16 ILE 121 HA -0.08 0.04 0.43 -0.75 4.18 3.82 1xn6A16 ILE 121 HB -0.40 -0.03 0.16 -0.04 1.89 1.59 1xn6A16 ILE 121 HG12 -0.03 0.04 -0.22 -0.04 1.49 1.23 1xn6A16 ILE 121 HG13 0.34 0.03 -0.14 -0.04 1.21 1.40 1xn6A16 ILE 121 HG23 0.06 0.01 -0.11 -0.04 0.93 0.85 1xn6A16 ILE 121 HD13 0.06 0.01 -0.08 -0.04 0.88 0.83 1xn6A16 ARG 122 H -0.41 1.02 0.04 -0.55 8.46 8.55 1xn6A16 ARG 122 HA -0.12 0.03 0.36 -0.75 4.34 3.86 1xn6A16 ARG 122 HB2 -0.19 0.01 0.00 -0.04 1.90 1.68 1xn6A16 ARG 122 HB3 -0.42 -0.04 0.01 -0.04 1.80 1.31 1xn6A16 ARG 122 HG2 -0.47 -0.18 -0.50 -0.04 1.67 0.47 1xn6A16 ARG 122 HG3 -0.26 0.14 -0.08 -0.04 1.67 1.44 1xn6A16 ARG 122 HD2 -0.20 0.01 -0.10 -0.04 3.22 2.88 1xn6A16 ARG 122 HD3 -0.19 -0.07 -0.01 -0.04 3.22 2.91 1xn6A16 ASP 123 H -0.14 0.19 -0.77 -0.55 8.40 7.13 1xn6A16 ASP 123 HA -0.05 0.03 0.48 -0.75 4.63 4.34 1xn6A16 ASP 123 HB2 -0.09 0.10 0.41 -0.04 2.71 3.09 1xn6A16 ASP 123 HB3 -0.05 -0.05 0.01 -0.04 2.70 2.57 1xn6A16 ARG 124 H -0.06 0.60 0.01 -0.55 8.46 8.45 1xn6A16 ARG 124 HA -0.02 0.05 0.52 -0.75 4.34 4.14 1xn6A16 ARG 124 HB2 -0.05 0.10 0.22 -0.04 1.90 2.13 1xn6A16 ARG 124 HB3 -0.05 -0.01 -0.03 -0.04 1.80 1.68 1xn6A16 ARG 124 HG2 -0.03 -0.03 0.04 -0.04 1.67 1.62 1xn6A16 ARG 124 HG3 -0.04 0.01 0.02 -0.04 1.67 1.63 1xn6A16 ARG 124 HD2 -0.03 -0.01 -0.01 -0.04 3.22 3.12 1xn6A16 ARG 124 HD3 -0.05 0.02 -0.01 -0.04 3.22 3.14 1xn6A16 MET 125 H -0.01 0.86 0.11 -0.55 8.47 8.89 1xn6A16 MET 125 HA -0.02 0.03 0.36 -0.75 4.52 4.13 1xn6A16 MET 125 HB2 0.09 0.14 0.12 -0.04 2.15 2.46 1xn6A16 MET 125 HB3 0.49 -0.01 -0.08 -0.04 2.03 2.38 1xn6A16 MET 125 HG2 -0.06 -0.00 0.02 -0.04 2.63 2.54 1xn6A16 MET 125 HG3 0.04 -0.02 -0.05 -0.04 2.56 2.48 1xn6A16 MET 125 HE3 -0.01 0.01 -0.06 -0.04 2.10 2.00 1xn6A16 SER 126 H 0.10 0.45 -0.39 -0.55 8.46 8.08 1xn6A16 SER 126 HA 0.32 0.02 0.36 -0.75 4.49 4.43 1xn6A16 SER 126 HB2 0.08 0.02 0.15 -0.04 3.95 4.15 1xn6A16 SER 126 HB3 0.05 0.11 0.21 -0.04 3.93 4.26 1xn6A16 GLY 127 H 0.06 0.50 -0.18 -0.55 8.43 8.26 1xn6A16 GLY 127 HA2 0.06 -0.01 0.38 -0.51 4.01 3.93 1xn6A16 GLY 127 HA3 0.03 0.10 0.35 -0.51 4.01 3.97 1xn6A16 GLY 128 H 0.02 0.56 -0.25 -0.55 8.43 8.22 1xn6A16 GLY 128 HA2 -0.01 0.00 0.47 -0.51 4.01 3.96 1xn6A16 GLY 128 HA3 -0.10 0.07 0.29 -0.51 4.01 3.76 1xn6A16 TRP 129 H 0.22 0.73 -0.04 -0.55 7.97 8.33 1xn6A16 TRP 129 HA 0.22 -0.00 0.42 -0.75 4.62 4.50 1xn6A16 TRP 129 HB2 0.15 0.09 0.18 -0.04 3.23 3.61 1xn6A16 TRP 129 HB3 0.21 -0.05 -0.04 -0.04 3.23 3.31 1xn6A16 TRP 129 HD1 0.23 -0.08 -0.26 -0.04 7.22 7.07 1xn6A16 TRP 129 HE1 0.22 -0.04 -0.07 -0.04 10.20 10.27 1xn6A16 TRP 129 HE3 0.43 -0.06 0.02 -0.04 7.59 7.93 1xn6A16 TRP 129 HZ2 0.61 -0.01 -0.07 -0.04 7.44 7.93 1xn6A16 TRP 129 HZ3 0.30 0.09 -0.04 -0.04 7.13 7.43 1xn6A16 TRP 129 HH2 0.33 0.04 -0.02 -0.04 7.19 7.50 1xn6A16 VAL 130 H 0.25 0.92 -0.12 -0.55 8.24 8.74 1xn6A16 VAL 130 HA 0.18 0.01 0.35 -0.75 4.13 3.92 1xn6A16 VAL 130 HB 0.10 0.14 0.18 -0.04 2.12 2.49 1xn6A16 VAL 130 HG13 0.06 -0.02 -0.09 -0.04 0.97 0.88 1xn6A16 VAL 130 HG23 0.12 -0.06 -0.11 -0.04 0.95 0.86 1xn6A16 ALA 131 H 0.10 0.52 -0.10 -0.55 8.40 8.37 1xn6A16 ALA 131 HA 0.07 0.08 0.36 -0.75 4.34 4.10 1xn6A16 ALA 131 HB3 0.04 0.02 0.09 -0.04 1.41 1.51 1xn6A16 ILE 132 H 0.13 0.89 -0.02 -0.55 8.25 8.70 1xn6A16 ILE 132 HA 0.14 -0.12 0.42 -0.75 4.18 3.86 1xn6A16 ILE 132 HB 0.22 0.11 0.19 -0.04 1.89 2.37 1xn6A16 ILE 132 HG12 0.02 -0.09 0.04 -0.04 1.49 1.43 1xn6A16 ILE 132 HG13 -0.00 0.01 0.12 -0.04 1.21 1.29 1xn6A16 ILE 132 HG23 0.48 -0.03 -0.08 -0.04 0.93 1.26 1xn6A16 ILE 132 HD13 -0.33 -0.02 -0.14 -0.04 0.88 0.34 1xn6A16 VAL 133 H 0.29 0.67 -0.50 -0.55 8.24 8.16 1xn6A16 VAL 133 HA 0.06 -0.04 0.52 -0.75 4.13 3.92 1xn6A16 VAL 133 HB 0.20 0.18 0.19 -0.04 2.12 2.65 1xn6A16 VAL 133 HG13 0.00 -0.04 -0.06 -0.04 0.97 0.83 1xn6A16 VAL 133 HG23 0.46 -0.09 -0.01 -0.04 0.95 1.26 1xn6A16 ASN 134 H 0.10 0.39 -0.35 -0.55 8.53 8.13 1xn6A16 ASN 134 HA 0.09 0.10 0.91 -0.75 4.76 5.10 1xn6A16 ASN 134 HB2 0.05 0.06 0.16 -0.04 2.88 3.11 1xn6A16 ASN 134 HB3 0.04 -0.08 0.23 -0.04 2.79 2.94 1xn6A16 ASN 134 HD21 0.07 0.56 0.03 -0.04 7.03 7.65 1xn6A16 ASN 134 HD22 0.01 -0.08 -0.11 -0.04 7.74 7.52 1xn6A16 GLU 135 H 0.03 0.06 -0.54 -0.55 8.60 7.61 1xn6A16 GLU 135 HA 0.02 0.15 0.83 -0.75 4.29 4.54 1xn6A16 GLU 135 HB2 0.07 -0.08 -0.01 -0.04 2.09 2.02 1xn6A16 GLU 135 HB3 0.04 -0.06 -0.00 -0.04 1.99 1.93 1xn6A16 GLU 135 HG2 0.04 0.27 -0.29 -0.04 2.34 2.32 1xn6A16 GLU 135 HG3 0.05 -0.22 -0.31 -0.04 2.34 1.82 1xn6A16 LYS 136 H 0.07 0.25 0.22 -0.55 8.42 8.41 1xn6A16 LYS 136 HA 0.01 0.10 0.58 -0.75 4.32 4.26 1xn6A16 LYS 136 HB2 0.25 -0.02 0.34 -0.04 1.87 2.40 1xn6A16 LYS 136 HB3 0.19 0.42 0.28 -0.04 1.79 2.63 1xn6A16 LYS 136 HG2 0.11 0.08 0.07 -0.04 1.46 1.67 1xn6A16 LYS 136 HG3 0.06 -0.04 0.03 -0.04 1.46 1.48 1xn6A16 LYS 136 HD2 0.07 -0.07 0.03 -0.04 1.69 1.68 1xn6A16 LYS 136 HD3 0.14 0.02 0.16 -0.04 1.68 1.96 1xn6A16 LYS 136 HE2 0.06 0.02 0.00 -0.04 2.99 3.02 1xn6A16 LYS 136 HE3 0.05 0.02 -0.00 -0.04 2.99 3.02 1xn6A16 LEU 137 H -0.09 0.37 0.20 -0.55 8.37 8.30 1xn6A16 LEU 137 HA -0.95 0.08 0.34 -0.75 4.35 3.06 1xn6A16 LEU 137 HB2 -2.08 0.08 0.16 -0.04 1.64 -0.24 1xn6A16 LEU 137 HB3 -0.67 0.11 0.20 -0.04 1.64 1.23 1xn6A16 LEU 137 HG -1.42 -0.03 -0.18 -0.04 1.64 -0.03 1xn6A16 LEU 137 HD13 -1.38 -0.01 -0.02 -0.04 0.93 -0.52 1xn6A16 LEU 137 HD23 -1.65 0.01 -0.01 -0.04 0.89 -0.79 1xn6A16 LYS 138 H -0.24 0.11 -0.54 -0.55 8.42 7.20 1xn6A16 LYS 138 HA -0.42 -0.02 0.34 -0.75 4.32 3.45 1xn6A16 LYS 138 HB2 0.10 0.08 0.01 -0.04 1.87 2.02 1xn6A16 LYS 138 HB3 -0.03 0.10 -0.22 -0.04 1.79 1.59 1xn6A16 LYS 138 HG2 0.01 0.05 -0.13 -0.04 1.46 1.35 1xn6A16 LYS 138 HG3 -0.03 -0.07 -0.16 -0.04 1.46 1.16 1xn6A16 LYS 138 HD2 0.08 -0.03 0.01 -0.04 1.69 1.72 1xn6A16 LYS 138 HD3 0.27 -0.04 0.04 -0.04 1.68 1.91 1xn6A16 LYS 138 HE2 0.13 0.03 0.05 -0.04 2.99 3.16 1xn6A16 LYS 138 HE3 0.05 0.07 -0.01 -0.04 2.99 3.06 1xn6A16 LYS 139 H -0.11 0.44 -0.19 -0.55 8.42 8.00 1xn6A16 LYS 139 HA -0.07 -0.03 0.40 -0.75 4.32 3.86 1xn6A16 LYS 139 HB2 -0.04 0.26 0.30 -0.04 1.87 2.35 1xn6A16 LYS 139 HB3 -0.04 -0.04 0.01 -0.04 1.79 1.67 1xn6A16 LYS 139 HG2 -0.03 -0.05 0.03 -0.04 1.46 1.36 1xn6A16 LYS 139 HG3 -0.02 0.02 0.04 -0.04 1.46 1.46 1xn6A16 LYS 139 HD2 -0.01 -0.04 -0.00 -0.04 1.69 1.60 1xn6A16 LYS 139 HD3 -0.02 0.01 -0.01 -0.04 1.68 1.62 1xn6A16 LYS 139 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.89 1xn6A16 LYS 139 HE3 -0.03 0.00 0.01 -0.04 2.99 2.93 1xn6A16 VAL 140 H -0.20 0.89 -0.15 -0.55 8.24 8.23 1xn6A16 VAL 140 HA -0.09 -0.03 0.34 -0.75 4.13 3.59 1xn6A16 VAL 140 HB -0.39 0.08 0.15 -0.04 2.12 1.92 1xn6A16 VAL 140 HG13 -0.09 -0.01 -0.14 -0.04 0.97 0.69 1xn6A16 VAL 140 HG23 0.02 -0.00 -0.26 -0.04 0.95 0.67 1xn6A16 VAL 141 H -0.40 0.87 0.01 -0.55 8.24 8.17 1xn6A16 VAL 141 HA -0.17 -0.01 0.40 -0.75 4.13 3.60 1xn6A16 VAL 141 HB -0.67 0.13 0.08 -0.04 2.12 1.63 1xn6A16 VAL 141 HG13 -0.16 -0.03 -0.28 -0.04 0.97 0.45 1xn6A16 VAL 141 HG23 -0.29 -0.03 -0.14 -0.04 0.95 0.45 1xn6A16 GLU 142 H -0.21 0.78 0.13 -0.55 8.60 8.76 1xn6A16 GLU 142 HA -0.05 -0.02 0.38 -0.75 4.29 3.84 1xn6A16 GLU 142 HB2 -0.06 -0.04 0.14 -0.04 2.09 2.09 1xn6A16 GLU 142 HB3 -0.06 -0.03 0.03 -0.04 1.99 1.89 1xn6A16 GLU 142 HG2 -0.02 0.02 0.11 -0.04 2.34 2.41 1xn6A16 GLU 142 HG3 -0.00 -0.09 0.06 -0.04 2.34 2.27 1xn6A16 GLY 143 H -0.09 0.52 -0.68 -0.55 8.43 7.63 1xn6A16 GLY 143 HA2 -0.03 -0.08 0.21 -0.51 4.01 3.59 1xn6A16 GLY 143 HA3 -0.05 0.11 0.17 -0.51 4.01 3.73