============================================================================= 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 3.142 5.937 5.766 -99.200 -91.000 TRP 24 1.040 6.854 5.893 -8.313 -99.200 -91.000 TRP6 24 1.020 4.764 5.190 -9.118 -99.200 -91.000 TRP 36 1.040 3.952 -2.168 0.291 -99.200 -91.000 TRP6 36 1.020 1.834 -1.162 0.409 -99.200 -91.000 PHE 37 1.000 0.368 -7.092 -3.821 -99.200 -91.000 PHE 42 1.000 4.879 -2.921 -9.508 -99.200 -91.000 HIS 48 0.900 4.248 -6.992 -18.379 -99.200 -91.000 PHE 50 1.000 1.095 -6.877 -10.577 -99.200 -91.000 HIS 51 0.900 0.073 -15.386 -13.215 -99.200 -91.000 PHE 56 1.000 -9.996 -17.189 -0.115 -99.200 -91.000 HIS 71 0.900 -2.933 8.983 -8.620 -99.200 -91.000 PHE 74 1.000 -2.524 -2.196 -7.502 -99.200 -91.000 TRP 76 1.040 -5.302 -8.931 -6.297 -99.200 -91.000 TRP6 76 1.020 -4.770 -7.656 -4.399 -99.200 -91.000 TRP 81 1.040 -11.545 -8.310 -4.786 -99.200 -91.000 TRP6 81 1.020 -10.287 -9.842 -3.527 -99.200 -91.000 PHE 85 1.000 -1.517 0.781 -2.944 -99.200 -91.000 PHE 97 1.000 0.535 4.698 0.992 -99.200 -91.000 HIS 101 0.900 -9.650 -3.582 -1.950 -99.200 -91.000 TRP 104 1.040 -15.108 -5.145 -2.416 -99.200 -91.000 TRP6 104 1.020 -15.306 -7.476 -2.216 -99.200 -91.000 HIS 106 0.900 -26.429 -1.690 -3.567 -99.200 -91.000 TRP 129 1.040 -5.532 -4.031 1.939 -99.200 -91.000 TRP6 129 1.020 -3.330 -3.967 1.126 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xn6A17 MET 1 HA 0.00 -0.09 0.18 -0.75 4.52 3.86 1xn6A17 MET 1 HB2 -0.00 -0.04 0.02 -0.04 2.15 2.08 1xn6A17 MET 1 HB3 -0.00 0.14 -0.03 -0.04 2.03 2.09 1xn6A17 MET 1 HG2 0.00 -0.04 0.08 -0.04 2.63 2.64 1xn6A17 MET 1 HG3 -0.00 -0.05 0.04 -0.04 2.56 2.51 1xn6A17 MET 1 HE3 0.01 -0.02 0.02 -0.04 2.10 2.07 1xn6A17 GLU 2 H 0.00 0.20 0.18 -0.55 8.60 8.44 1xn6A17 GLU 2 HA -0.00 0.17 0.72 -0.75 4.29 4.43 1xn6A17 GLU 2 HB2 0.00 -0.04 -0.12 -0.04 2.09 1.89 1xn6A17 GLU 2 HB3 0.00 -0.06 0.02 -0.04 1.99 1.91 1xn6A17 GLU 2 HG2 -0.00 -0.10 0.07 -0.04 2.34 2.27 1xn6A17 GLU 2 HG3 -0.00 0.16 0.21 -0.04 2.34 2.66 1xn6A17 GLN 3 H 0.00 0.03 0.12 -0.55 8.47 8.08 1xn6A17 GLN 3 HA 0.00 -0.07 0.40 -0.75 4.36 3.93 1xn6A17 GLN 3 HB2 0.00 -0.07 -0.37 -0.04 2.15 1.67 1xn6A17 GLN 3 HB3 0.01 0.21 0.15 -0.04 2.02 2.34 1xn6A17 GLN 3 HG2 0.00 -0.16 0.15 -0.04 2.40 2.35 1xn6A17 GLN 3 HG3 0.00 -0.02 0.03 -0.04 2.39 2.37 1xn6A17 GLN 3 HE21 0.00 -0.01 -0.01 -0.04 6.97 6.91 1xn6A17 GLN 3 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.63 1xn6A17 GLN 4 H 0.00 -0.03 0.11 -0.55 8.47 8.01 1xn6A17 GLN 4 HA 0.00 0.14 0.36 -0.75 4.36 4.10 1xn6A17 GLN 4 HB2 0.00 -0.03 0.17 -0.04 2.15 2.24 1xn6A17 GLN 4 HB3 0.01 -0.04 0.17 -0.04 2.02 2.12 1xn6A17 GLN 4 HG2 -0.00 -0.05 0.09 -0.04 2.40 2.40 1xn6A17 GLN 4 HG3 0.00 0.18 0.11 -0.04 2.39 2.64 1xn6A17 GLN 4 HE21 -0.01 -0.03 0.02 -0.04 6.97 6.91 1xn6A17 GLN 4 HE22 -0.01 0.00 0.00 -0.04 7.69 7.65 1xn6A17 ASN 5 H 0.02 -0.02 0.11 -0.55 8.53 8.09 1xn6A17 ASN 5 HA 0.06 -0.13 0.43 -0.75 4.76 4.36 1xn6A17 ASN 5 HB2 0.05 0.26 0.30 -0.04 2.88 3.45 1xn6A17 ASN 5 HB3 0.10 -0.13 0.11 -0.04 2.79 2.82 1xn6A17 ASN 5 HD21 0.03 0.12 -0.07 -0.04 7.03 7.07 1xn6A17 ASN 5 HD22 0.02 -0.12 -0.14 -0.04 7.74 7.45 1xn6A17 THR 6 H 0.23 -0.09 0.18 -0.55 8.28 8.06 1xn6A17 THR 6 HA 0.11 -0.12 0.51 -0.75 4.39 4.14 1xn6A17 THR 6 HB -0.03 0.23 0.06 -0.04 4.32 4.54 1xn6A17 THR 6 HG23 -0.29 -0.03 0.01 -0.04 1.22 0.87 1xn6A17 LEU 7 H -0.01 0.78 0.35 -0.55 8.37 8.95 1xn6A17 LEU 7 HA -0.02 0.14 0.83 -0.75 4.35 4.56 1xn6A17 LEU 7 HB2 0.04 0.02 -0.24 -0.04 1.64 1.42 1xn6A17 LEU 7 HB3 -0.05 0.04 -0.01 -0.04 1.64 1.59 1xn6A17 LEU 7 HG 0.01 -0.13 -0.44 -0.04 1.64 1.04 1xn6A17 LEU 7 HD13 -0.03 -0.00 -0.54 -0.04 0.93 0.31 1xn6A17 LEU 7 HD23 -0.10 -0.01 -0.07 -0.04 0.89 0.67 1xn6A17 ASN 8 H -0.04 0.10 0.10 -0.55 8.53 8.15 1xn6A17 ASN 8 HA -0.01 0.27 0.94 -0.75 4.76 5.20 1xn6A17 ASN 8 HB2 -0.03 -0.03 -0.02 -0.04 2.88 2.75 1xn6A17 ASN 8 HB3 -0.02 0.01 0.08 -0.04 2.79 2.81 1xn6A17 ASN 8 HD21 -0.01 -0.05 0.03 -0.04 7.03 6.95 1xn6A17 ASN 8 HD22 -0.01 0.06 -0.05 -0.04 7.74 7.70 1xn6A17 ASP 9 H -0.02 0.16 0.12 -0.55 8.40 8.12 1xn6A17 ASP 9 HA -0.02 0.18 0.67 -0.75 4.63 4.71 1xn6A17 ASP 9 HB2 -0.02 0.00 -0.01 -0.04 2.71 2.64 1xn6A17 ASP 9 HB3 -0.01 -0.02 -0.18 -0.04 2.70 2.45 1xn6A17 ILE 10 H -0.08 0.46 0.21 -0.55 8.25 8.28 1xn6A17 ILE 10 HA -0.03 0.05 0.42 -0.75 4.18 3.87 1xn6A17 ILE 10 HB -0.03 -0.05 0.30 -0.04 1.89 2.07 1xn6A17 ILE 10 HG12 -0.07 0.02 0.07 -0.04 1.49 1.47 1xn6A17 ILE 10 HG13 -0.14 -0.02 0.14 -0.04 1.21 1.15 1xn6A17 ILE 10 HG23 0.07 0.01 -0.01 -0.04 0.93 0.96 1xn6A17 ILE 10 HD13 -0.23 0.01 0.11 -0.04 0.88 0.73 1xn6A17 LYS 11 H -0.02 0.30 0.48 -0.55 8.42 8.62 1xn6A17 LYS 11 HA -0.02 0.34 0.82 -0.75 4.32 4.70 1xn6A17 LYS 11 HB2 -0.02 -0.00 0.04 -0.04 1.87 1.85 1xn6A17 LYS 11 HB3 -0.02 -0.03 0.11 -0.04 1.79 1.81 1xn6A17 LYS 11 HG2 -0.02 -0.06 -0.12 -0.04 1.46 1.21 1xn6A17 LYS 11 HG3 -0.04 -0.03 -0.07 -0.04 1.46 1.28 1xn6A17 LYS 11 HD2 -0.03 -0.00 -0.11 -0.04 1.69 1.51 1xn6A17 LYS 11 HD3 -0.02 0.00 -0.04 -0.04 1.68 1.58 1xn6A17 LYS 11 HE2 -0.02 -0.01 -0.06 -0.04 2.99 2.86 1xn6A17 LYS 11 HE3 -0.02 -0.02 -0.08 -0.04 2.99 2.83 1xn6A17 GLN 12 H -0.05 0.22 0.13 -0.55 8.47 8.22 1xn6A17 GLN 12 HA 0.00 0.12 0.79 -0.75 4.36 4.52 1xn6A17 GLN 12 HB2 0.00 -0.09 0.18 -0.04 2.15 2.20 1xn6A17 GLN 12 HB3 0.06 0.02 0.02 -0.04 2.02 2.08 1xn6A17 GLN 12 HG2 0.05 0.24 -0.25 -0.04 2.40 2.40 1xn6A17 GLN 12 HG3 0.03 0.10 -0.49 -0.04 2.39 1.99 1xn6A17 GLN 12 HE21 0.15 -0.01 -0.13 -0.04 6.97 6.94 1xn6A17 GLN 12 HE22 0.31 -0.00 -0.18 -0.04 7.69 7.77 1xn6A17 THR 13 H -0.02 0.16 0.08 -0.55 8.28 7.94 1xn6A17 THR 13 HA -0.06 0.28 0.91 -0.75 4.39 4.77 1xn6A17 THR 13 HB -0.02 -0.01 0.13 -0.04 4.32 4.38 1xn6A17 THR 13 HG23 -0.03 -0.00 -0.15 -0.04 1.22 1.00 1xn6A17 ILE 14 H -0.07 0.71 0.42 -0.55 8.25 8.77 1xn6A17 ILE 14 HA -0.14 0.10 0.73 -0.75 4.18 4.12 1xn6A17 ILE 14 HB -0.10 0.07 -0.20 -0.04 1.89 1.61 1xn6A17 ILE 14 HG12 -0.88 0.03 -0.16 -0.04 1.49 0.44 1xn6A17 ILE 14 HG13 -0.23 -0.05 0.14 -0.04 1.21 1.02 1xn6A17 ILE 14 HG23 -0.18 0.03 -0.07 -0.04 0.93 0.68 1xn6A17 ILE 14 HD13 -0.05 -0.00 -0.05 -0.04 0.88 0.74 1xn6A17 VAL 15 H -0.24 0.22 0.18 -0.55 8.24 7.85 1xn6A17 VAL 15 HA -0.15 0.23 1.13 -0.75 4.13 4.59 1xn6A17 VAL 15 HB -0.08 -0.00 0.12 -0.04 2.12 2.12 1xn6A17 VAL 15 HG13 -0.02 0.02 -0.13 -0.04 0.97 0.80 1xn6A17 VAL 15 HG23 -0.05 -0.01 -0.15 -0.04 0.95 0.70 1xn6A17 PHE 16 H 0.01 0.44 0.34 -0.55 8.34 8.57 1xn6A17 PHE 16 HA -0.04 0.21 0.99 -0.75 4.62 5.03 1xn6A17 PHE 16 HB2 -0.08 -0.01 0.06 -0.04 3.15 3.08 1xn6A17 PHE 16 HB3 -0.11 0.04 -0.09 -0.04 3.06 2.86 1xn6A17 PHE 16 HD2 -0.18 0.01 -0.02 -0.04 7.28 7.05 1xn6A17 PHE 16 HE2 -0.33 0.02 -0.03 -0.04 7.38 6.99 1xn6A17 PHE 16 HZ -0.08 0.21 0.01 -0.04 7.32 7.42 1xn6A17 ASN 17 H 0.13 0.16 0.11 -0.55 8.53 8.39 1xn6A17 ASN 17 HA 0.05 0.17 0.70 -0.75 4.76 4.92 1xn6A17 ASN 17 HB2 0.04 -0.05 0.19 -0.04 2.88 3.01 1xn6A17 ASN 17 HB3 0.02 0.01 0.30 -0.04 2.79 3.07 1xn6A17 ASN 17 HD21 0.02 -0.04 0.05 -0.04 7.03 7.01 1xn6A17 ASN 17 HD22 0.01 -0.02 0.03 -0.04 7.74 7.72 1xn6A17 ALA 18 H 0.05 0.39 0.29 -0.55 8.40 8.59 1xn6A17 ALA 18 HA 0.01 0.11 0.42 -0.75 4.34 4.13 1xn6A17 ALA 18 HB3 -0.02 -0.00 -0.12 -0.04 1.41 1.23 1xn6A17 SER 19 H 0.02 0.15 0.10 -0.55 8.46 8.18 1xn6A17 SER 19 HA 0.04 0.29 0.79 -0.75 4.49 4.86 1xn6A17 SER 19 HB2 0.04 -0.14 0.02 -0.04 3.95 3.82 1xn6A17 SER 19 HB3 0.03 -0.01 0.11 -0.04 3.93 4.03 1xn6A17 ILE 20 H 0.05 0.20 0.11 -0.55 8.25 8.06 1xn6A17 ILE 20 HA 0.12 0.15 0.32 -0.75 4.18 4.02 1xn6A17 ILE 20 HB 0.07 0.02 -0.16 -0.04 1.89 1.78 1xn6A17 ILE 20 HG12 0.01 0.03 -0.21 -0.04 1.49 1.27 1xn6A17 ILE 20 HG13 0.12 0.03 -0.07 -0.04 1.21 1.25 1xn6A17 ILE 20 HG23 0.02 -0.02 0.05 -0.04 0.93 0.94 1xn6A17 ILE 20 HD13 0.03 0.02 -0.31 -0.04 0.88 0.57 1xn6A17 GLN 21 H 0.06 0.04 -0.17 -0.55 8.47 7.86 1xn6A17 GLN 21 HA 0.14 0.18 0.35 -0.75 4.36 4.28 1xn6A17 GLN 21 HB2 0.05 -0.05 0.00 -0.04 2.15 2.11 1xn6A17 GLN 21 HB3 0.08 0.08 -0.03 -0.04 2.02 2.11 1xn6A17 GLN 21 HG2 0.02 -0.09 -0.00 -0.04 2.40 2.29 1xn6A17 GLN 21 HG3 0.02 0.05 -0.01 -0.04 2.39 2.40 1xn6A17 GLN 21 HE21 -0.04 -0.10 -0.19 -0.04 6.97 6.59 1xn6A17 GLN 21 HE22 -0.18 0.06 -0.19 -0.04 7.69 7.34 1xn6A17 LYS 22 H 0.07 -0.04 -0.53 -0.55 8.42 7.37 1xn6A17 LYS 22 HA 0.05 0.16 0.53 -0.75 4.32 4.29 1xn6A17 LYS 22 HB2 0.02 -0.17 0.10 -0.04 1.87 1.78 1xn6A17 LYS 22 HB3 -0.01 0.06 0.07 -0.04 1.79 1.87 1xn6A17 LYS 22 HG2 -0.03 0.06 -0.00 -0.04 1.46 1.44 1xn6A17 LYS 22 HG3 0.00 -0.02 -0.00 -0.04 1.46 1.39 1xn6A17 LYS 22 HD2 -0.03 0.08 0.01 -0.04 1.69 1.71 1xn6A17 LYS 22 HD3 -0.01 -0.11 0.04 -0.04 1.68 1.55 1xn6A17 LYS 22 HE2 -0.06 -0.19 -0.02 -0.04 2.99 2.68 1xn6A17 LYS 22 HE3 -0.08 0.09 0.00 -0.04 2.99 2.96 1xn6A17 VAL 23 H 0.06 0.74 0.05 -0.55 8.24 8.53 1xn6A17 VAL 23 HA -0.12 0.05 0.26 -0.75 4.13 3.56 1xn6A17 VAL 23 HB 0.14 0.01 -0.01 -0.04 2.12 2.22 1xn6A17 VAL 23 HG13 0.05 0.01 -0.14 -0.04 0.97 0.85 1xn6A17 VAL 23 HG23 0.02 0.03 -0.14 -0.04 0.95 0.83 1xn6A17 TRP 24 H 0.29 0.37 -0.62 -0.55 7.97 7.46 1xn6A17 TRP 24 HA 0.12 0.08 0.24 -0.75 4.62 4.30 1xn6A17 TRP 24 HB2 0.08 0.08 0.04 -0.04 3.23 3.39 1xn6A17 TRP 24 HB3 0.04 0.02 0.03 -0.04 3.23 3.28 1xn6A17 TRP 24 HD1 0.03 0.04 -0.11 -0.04 7.22 7.15 1xn6A17 TRP 24 HE1 0.05 -0.03 -0.04 -0.04 10.20 10.13 1xn6A17 TRP 24 HE3 0.16 0.04 -0.04 -0.04 7.59 7.71 1xn6A17 TRP 24 HZ2 0.08 -0.05 -0.01 -0.04 7.44 7.43 1xn6A17 TRP 24 HZ3 0.18 -0.08 -0.23 -0.04 7.13 6.97 1xn6A17 TRP 24 HH2 0.13 -0.11 -0.15 -0.04 7.19 7.01 1xn6A17 SER 25 H 0.09 0.36 -0.40 -0.55 8.46 7.97 1xn6A17 SER 25 HA -0.27 0.00 0.23 -0.75 4.49 3.69 1xn6A17 SER 25 HB2 -0.07 0.03 -0.06 -0.04 3.95 3.82 1xn6A17 SER 25 HB3 -0.05 -0.10 0.04 -0.04 3.93 3.78 1xn6A17 VAL 26 H -0.13 0.37 -0.49 -0.55 8.24 7.44 1xn6A17 VAL 26 HA -0.15 -0.03 0.32 -0.75 4.13 3.52 1xn6A17 VAL 26 HB -0.32 0.20 0.05 -0.04 2.12 2.01 1xn6A17 VAL 26 HG13 -0.78 -0.00 -0.06 -0.04 0.97 0.08 1xn6A17 VAL 26 HG23 -0.27 -0.03 -0.22 -0.04 0.95 0.39 1xn6A17 VAL 27 H -0.19 0.46 -0.71 -0.55 8.24 7.26 1xn6A17 VAL 27 HA 0.15 0.12 0.80 -0.75 4.13 4.45 1xn6A17 VAL 27 HB 0.54 -0.09 0.15 -0.04 2.12 2.68 1xn6A17 VAL 27 HG13 0.41 0.03 -0.27 -0.04 0.97 1.09 1xn6A17 VAL 27 HG23 0.23 0.08 -0.04 -0.04 0.95 1.18 1xn6A17 SER 28 H -0.47 0.19 -0.29 -0.55 8.46 7.35 1xn6A17 SER 28 HA -0.66 0.03 0.38 -0.75 4.49 3.48 1xn6A17 SER 28 HB2 -0.78 -0.13 0.13 -0.04 3.95 3.12 1xn6A17 SER 28 HB3 -2.65 0.14 -0.17 -0.04 3.93 1.21 1xn6A17 THR 29 H -0.65 0.19 0.05 -0.55 8.28 7.32 1xn6A17 THR 29 HA -0.18 0.20 0.89 -0.75 4.39 4.55 1xn6A17 THR 29 HB -0.13 -0.33 0.10 -0.04 4.32 3.92 1xn6A17 THR 29 HG23 -0.15 0.02 -0.15 -0.04 1.22 0.90 1xn6A17 ALA 30 H -0.07 0.17 0.15 -0.55 8.40 8.11 1xn6A17 ALA 30 HA -0.11 0.12 0.63 -0.75 4.34 4.23 1xn6A17 ALA 30 HB3 0.01 0.06 0.06 -0.04 1.41 1.50 1xn6A17 GLU 31 H -0.05 0.04 0.11 -0.55 8.60 8.14 1xn6A17 GLU 31 HA -0.01 0.21 0.59 -0.75 4.29 4.33 1xn6A17 GLU 31 HB2 -0.02 -0.04 0.12 -0.04 2.09 2.12 1xn6A17 GLU 31 HB3 -0.02 0.07 -0.04 -0.04 1.99 1.96 1xn6A17 GLU 31 HG2 0.01 0.03 0.05 -0.04 2.34 2.39 1xn6A17 GLU 31 HG3 -0.00 0.01 0.01 -0.04 2.34 2.32 1xn6A17 GLY 32 H -0.07 -0.03 -0.12 -0.55 8.43 7.66 1xn6A17 GLY 32 HA2 0.01 0.13 0.28 -0.51 4.01 3.93 1xn6A17 GLY 32 HA3 -0.04 0.11 0.20 -0.51 4.01 3.77 1xn6A17 ILE 33 H -0.15 0.10 -0.45 -0.55 8.25 7.21 1xn6A17 ILE 33 HA 0.08 0.22 0.27 -0.75 4.18 3.99 1xn6A17 ILE 33 HB -0.48 0.17 0.07 -0.04 1.89 1.61 1xn6A17 ILE 33 HG12 -0.12 0.13 0.02 -0.04 1.49 1.47 1xn6A17 ILE 33 HG13 -0.33 -0.19 -0.04 -0.04 1.21 0.60 1xn6A17 ILE 33 HG23 -0.72 0.00 -0.23 -0.04 0.93 -0.05 1xn6A17 ILE 33 HD13 -1.22 0.00 -0.14 -0.04 0.88 -0.52 1xn6A17 ALA 34 H -0.05 0.24 -0.45 -0.55 8.40 7.59 1xn6A17 ALA 34 HA 0.11 -0.02 0.39 -0.75 4.34 4.06 1xn6A17 ALA 34 HB3 0.04 0.07 0.12 -0.04 1.41 1.60 1xn6A17 SER 35 H 0.12 0.33 -1.05 -0.55 8.46 7.32 1xn6A17 SER 35 HA 0.09 0.06 0.60 -0.75 4.49 4.49 1xn6A17 SER 35 HB2 0.09 0.14 0.15 -0.04 3.95 4.29 1xn6A17 SER 35 HB3 0.10 -0.06 0.14 -0.04 3.93 4.06 1xn6A17 TRP 36 H 0.15 0.44 -0.52 -0.55 7.97 7.50 1xn6A17 TRP 36 HA 0.07 -0.03 0.31 -0.75 4.62 4.21 1xn6A17 TRP 36 HB2 0.07 -0.20 0.18 -0.04 3.23 3.24 1xn6A17 TRP 36 HB3 0.00 0.20 -0.36 -0.04 3.23 3.03 1xn6A17 TRP 36 HD1 -0.05 0.22 -0.18 -0.04 7.22 7.16 1xn6A17 TRP 36 HE1 -0.12 0.42 0.11 -0.04 10.20 10.57 1xn6A17 TRP 36 HE3 0.29 -0.04 0.03 -0.04 7.59 7.84 1xn6A17 TRP 36 HZ2 -0.04 -0.01 -0.03 -0.04 7.44 7.31 1xn6A17 TRP 36 HZ3 0.26 -0.01 -0.01 -0.04 7.13 7.33 1xn6A17 TRP 36 HH2 -1.02 -0.04 -0.04 -0.04 7.19 6.04 1xn6A17 PHE 37 H 0.07 0.11 -0.09 -0.55 8.34 7.88 1xn6A17 PHE 37 HA -0.14 0.04 0.45 -0.75 4.62 4.21 1xn6A17 PHE 37 HB2 -0.70 0.17 -0.17 -0.04 3.15 2.41 1xn6A17 PHE 37 HB3 -0.27 -0.08 -0.29 -0.04 3.06 2.39 1xn6A17 PHE 37 HD2 -0.00 0.08 -0.10 -0.04 7.28 7.21 1xn6A17 PHE 37 HE2 -0.15 -0.03 -0.17 -0.04 7.38 6.99 1xn6A17 PHE 37 HZ -0.58 -0.00 -0.15 -0.04 7.32 6.55 1xn6A17 MET 38 H 0.27 0.23 0.11 -0.55 8.47 8.53 1xn6A17 MET 38 HA 0.03 0.09 0.36 -0.75 4.52 4.25 1xn6A17 MET 38 HB2 -0.40 0.00 -0.60 -0.04 2.15 1.11 1xn6A17 MET 38 HB3 0.07 -0.06 -0.19 -0.04 2.03 1.80 1xn6A17 MET 38 HG2 0.01 0.15 0.04 -0.04 2.63 2.79 1xn6A17 MET 38 HG3 -0.03 -0.05 0.23 -0.04 2.56 2.67 1xn6A17 MET 38 HE3 -0.09 -0.05 -0.12 -0.04 2.10 1.81 1xn6A17 PRO 39 HA 0.09 0.07 0.67 -0.51 4.44 4.76 1xn6A17 PRO 39 HB2 0.07 0.01 0.07 -0.04 2.28 2.38 1xn6A17 PRO 39 HB3 0.06 0.03 0.13 -0.04 2.02 2.20 1xn6A17 PRO 39 HG2 0.06 0.03 0.21 -0.04 2.03 2.29 1xn6A17 PRO 39 HG3 0.05 0.05 0.13 -0.04 2.03 2.21 1xn6A17 PRO 39 HD2 0.06 0.20 0.26 -0.04 3.68 4.16 1xn6A17 PRO 39 HD3 0.04 0.14 0.25 -0.04 3.65 4.04 1xn6A17 ASN 40 H 0.10 0.30 0.34 -0.55 8.53 8.72 1xn6A17 ASN 40 HA 0.15 0.17 0.60 -0.75 4.76 4.93 1xn6A17 ASN 40 HB2 0.28 -0.18 -0.07 -0.04 2.88 2.87 1xn6A17 ASN 40 HB3 0.28 0.10 0.02 -0.04 2.79 3.15 1xn6A17 ASN 40 HD21 0.04 -0.18 -0.16 -0.04 7.03 6.70 1xn6A17 ASN 40 HD22 0.06 0.06 -0.08 -0.04 7.74 7.75 1xn6A17 ASP 41 H 0.19 0.30 0.03 -0.55 8.40 8.37 1xn6A17 ASP 41 HA 0.05 0.19 1.03 -0.75 4.63 5.14 1xn6A17 ASP 41 HB2 0.11 -0.06 0.23 -0.04 2.71 2.95 1xn6A17 ASP 41 HB3 0.04 0.05 0.17 -0.04 2.70 2.92 1xn6A17 PHE 42 H 0.02 0.14 -0.15 -0.55 8.34 7.79 1xn6A17 PHE 42 HA -0.92 0.03 0.21 -0.75 4.62 3.19 1xn6A17 PHE 42 HB2 -0.44 0.09 0.03 -0.04 3.15 2.79 1xn6A17 PHE 42 HB3 -0.30 -0.14 -0.19 -0.04 3.06 2.39 1xn6A17 PHE 42 HD2 -0.80 -0.03 -0.32 -0.04 7.28 6.09 1xn6A17 PHE 42 HE2 -0.52 0.05 -0.23 -0.04 7.38 6.64 1xn6A17 PHE 42 HZ -0.34 0.07 -0.15 -0.04 7.32 6.85 1xn6A17 VAL 43 H -1.58 0.19 -0.02 -0.55 8.24 6.27 1xn6A17 VAL 43 HA -0.46 0.08 0.61 -0.75 4.13 3.61 1xn6A17 VAL 43 HB -0.35 0.21 -0.12 -0.04 2.12 1.82 1xn6A17 VAL 43 HG13 -0.03 0.03 -0.23 -0.04 0.97 0.70 1xn6A17 VAL 43 HG23 -1.00 -0.02 -0.15 -0.04 0.95 -0.26 1xn6A17 LEU 44 H -0.35 0.19 -0.03 -0.55 8.37 7.62 1xn6A17 LEU 44 HA -0.34 0.13 0.60 -0.75 4.35 3.99 1xn6A17 LEU 44 HB2 -0.03 0.02 0.04 -0.04 1.64 1.63 1xn6A17 LEU 44 HB3 -0.01 0.01 0.20 -0.04 1.64 1.79 1xn6A17 LEU 44 HG 0.15 -0.04 -0.02 -0.04 1.64 1.69 1xn6A17 LEU 44 HD13 0.16 0.01 -0.02 -0.04 0.93 1.03 1xn6A17 LEU 44 HD23 0.31 0.01 0.03 -0.04 0.89 1.20 1xn6A17 GLU 45 H -0.16 0.55 -0.04 -0.55 8.60 8.41 1xn6A17 GLU 45 HA 0.00 0.08 0.65 -0.75 4.29 4.27 1xn6A17 GLU 45 HB2 -0.12 -0.04 -0.18 -0.04 2.09 1.71 1xn6A17 GLU 45 HB3 0.10 0.09 -0.11 -0.04 1.99 2.03 1xn6A17 GLU 45 HG2 -0.02 0.18 0.17 -0.04 2.34 2.63 1xn6A17 GLU 45 HG3 -0.12 -0.07 -0.29 -0.04 2.34 1.82 1xn6A17 VAL 46 H 0.04 0.13 0.07 -0.55 8.24 7.93 1xn6A17 VAL 46 HA 0.05 0.05 0.33 -0.75 4.13 3.81 1xn6A17 VAL 46 HB 0.04 -0.01 0.12 -0.04 2.12 2.22 1xn6A17 VAL 46 HG13 0.03 0.06 -0.10 -0.04 0.97 0.93 1xn6A17 VAL 46 HG23 0.05 -0.00 -0.03 -0.04 0.95 0.93 1xn6A17 GLY 47 H 0.05 0.35 0.17 -0.55 8.43 8.45 1xn6A17 GLY 47 HA2 0.02 0.04 0.35 -0.51 4.01 3.91 1xn6A17 GLY 47 HA3 0.01 0.06 0.52 -0.51 4.01 4.10 1xn6A17 HIS 48 H 0.11 0.39 -0.25 -0.55 8.41 8.12 1xn6A17 HIS 48 HA 0.00 0.12 0.85 -0.75 4.63 4.85 1xn6A17 HIS 48 HB2 -0.02 -0.04 -0.16 -0.04 3.26 3.00 1xn6A17 HIS 48 HB3 -0.04 0.01 0.03 -0.04 3.20 3.16 1xn6A17 HIS 48 HD2 -0.01 -0.02 -0.08 -0.04 6.97 6.81 1xn6A17 HIS 48 HE1 0.01 -0.00 0.05 -0.04 7.75 7.76 1xn6A17 GLU 49 H 0.07 0.18 0.25 -0.55 8.60 8.55 1xn6A17 GLU 49 HA 0.05 0.19 1.28 -0.75 4.29 5.06 1xn6A17 GLU 49 HB2 -0.17 0.01 0.02 -0.04 2.09 1.90 1xn6A17 GLU 49 HB3 -0.08 -0.09 -0.04 -0.04 1.99 1.75 1xn6A17 GLU 49 HG2 -0.05 0.05 0.00 -0.04 2.34 2.30 1xn6A17 GLU 49 HG3 0.00 -0.03 0.11 -0.04 2.34 2.39 1xn6A17 PHE 50 H -0.67 0.56 0.36 -0.55 8.34 8.04 1xn6A17 PHE 50 HA 0.07 0.17 0.90 -0.75 4.62 5.01 1xn6A17 PHE 50 HB2 -0.00 -0.10 -0.32 -0.04 3.15 2.69 1xn6A17 PHE 50 HB3 -0.07 0.21 -0.24 -0.04 3.06 2.91 1xn6A17 PHE 50 HD2 -0.10 0.01 -0.23 -0.04 7.28 6.92 1xn6A17 PHE 50 HE2 -0.33 0.03 -0.12 -0.04 7.38 6.91 1xn6A17 PHE 50 HZ -0.56 0.03 -0.14 -0.04 7.32 6.61 1xn6A17 HIS 51 H 0.27 0.16 0.15 -0.55 8.41 8.45 1xn6A17 HIS 51 HA 0.01 0.05 0.66 -0.75 4.63 4.60 1xn6A17 HIS 51 HB2 0.05 -0.02 0.13 -0.04 3.26 3.39 1xn6A17 HIS 51 HB3 0.05 0.09 -0.04 -0.04 3.20 3.27 1xn6A17 HIS 51 HD2 0.02 0.06 -0.01 -0.04 6.97 7.00 1xn6A17 HIS 51 HE1 -0.01 0.00 -0.05 -0.04 7.75 7.65 1xn6A17 VAL 52 H 0.09 0.17 0.12 -0.55 8.24 8.07 1xn6A17 VAL 52 HA 0.19 0.30 0.94 -0.75 4.13 4.81 1xn6A17 VAL 52 HB 0.33 -0.04 -0.27 -0.04 2.12 2.10 1xn6A17 VAL 52 HG13 0.23 -0.09 -0.08 -0.04 0.97 0.99 1xn6A17 VAL 52 HG23 0.21 0.05 -0.27 -0.04 0.95 0.91 1xn6A17 GLN 53 H 0.13 0.47 0.12 -0.55 8.47 8.64 1xn6A17 GLN 53 HA 0.09 0.14 1.02 -0.75 4.36 4.85 1xn6A17 GLN 53 HB2 0.07 0.02 0.22 -0.04 2.15 2.42 1xn6A17 GLN 53 HB3 0.06 0.01 0.05 -0.04 2.02 2.09 1xn6A17 GLN 53 HG2 0.08 0.04 -0.17 -0.04 2.40 2.31 1xn6A17 GLN 53 HG3 0.08 0.01 -0.17 -0.04 2.39 2.28 1xn6A17 GLN 53 HE21 0.05 0.01 -0.05 -0.04 6.97 6.94 1xn6A17 GLN 53 HE22 0.04 -0.02 -0.03 -0.04 7.69 7.63 1xn6A17 SER 54 H 0.09 0.18 -0.01 -0.55 8.46 8.17 1xn6A17 SER 54 HA 0.05 0.20 0.75 -0.75 4.49 4.74 1xn6A17 SER 54 HB2 0.09 0.34 0.04 -0.04 3.95 4.38 1xn6A17 SER 54 HB3 0.08 -0.09 0.05 -0.04 3.93 3.93 1xn6A17 PRO 55 HA 0.04 0.11 0.50 -0.51 4.44 4.57 1xn6A17 PRO 55 HB2 0.07 0.01 0.06 -0.04 2.28 2.38 1xn6A17 PRO 55 HB3 0.03 0.02 0.11 -0.04 2.02 2.14 1xn6A17 PRO 55 HG2 0.04 0.03 0.04 -0.04 2.03 2.10 1xn6A17 PRO 55 HG3 0.00 0.05 0.08 -0.04 2.03 2.13 1xn6A17 PRO 55 HD2 0.04 0.10 0.19 -0.04 3.68 3.97 1xn6A17 PRO 55 HD3 0.01 0.20 0.26 -0.04 3.65 4.08 1xn6A17 PHE 56 H 0.17 0.10 -0.50 -0.55 8.34 7.56 1xn6A17 PHE 56 HA 0.00 0.17 0.87 -0.75 4.62 4.91 1xn6A17 PHE 56 HB2 0.01 -0.07 -0.03 -0.04 3.15 3.02 1xn6A17 PHE 56 HB3 0.01 0.07 0.14 -0.04 3.06 3.24 1xn6A17 PHE 56 HD2 0.02 0.02 -0.01 -0.04 7.28 7.27 1xn6A17 PHE 56 HE2 0.04 -0.02 -0.03 -0.04 7.38 7.33 1xn6A17 PHE 56 HZ 0.05 -0.01 -0.02 -0.04 7.32 7.30 1xn6A17 GLY 57 H -0.00 0.14 -0.35 -0.55 8.43 7.67 1xn6A17 GLY 57 HA2 -0.02 -0.01 0.30 -0.51 4.01 3.77 1xn6A17 GLY 57 HA3 -0.02 0.14 0.46 -0.51 4.01 4.07 1xn6A17 PRO 58 HA 0.07 0.05 0.62 -0.51 4.44 4.67 1xn6A17 PRO 58 HB2 0.09 -0.01 0.05 -0.04 2.28 2.36 1xn6A17 PRO 58 HB3 0.09 0.03 0.13 -0.04 2.02 2.23 1xn6A17 PRO 58 HG2 0.03 0.01 0.14 -0.04 2.03 2.18 1xn6A17 PRO 58 HG3 0.04 0.01 0.10 -0.04 2.03 2.14 1xn6A17 PRO 58 HD2 0.00 0.13 0.21 -0.04 3.68 3.98 1xn6A17 PRO 58 HD3 0.01 0.07 0.20 -0.04 3.65 3.89 1xn6A17 SER 59 H 0.09 0.15 0.09 -0.55 8.46 8.24 1xn6A17 SER 59 HA -0.02 0.15 0.78 -0.75 4.49 4.65 1xn6A17 SER 59 HB2 0.07 -0.08 0.03 -0.04 3.95 3.92 1xn6A17 SER 59 HB3 0.07 0.05 -0.04 -0.04 3.93 3.97 1xn6A17 PRO 60 HA -0.21 0.15 0.62 -0.51 4.44 4.49 1xn6A17 PRO 60 HB2 -0.41 0.01 -0.02 -0.04 2.28 1.81 1xn6A17 PRO 60 HB3 -0.89 -0.04 0.01 -0.04 2.02 1.06 1xn6A17 PRO 60 HG2 -0.24 -0.03 -0.05 -0.04 2.03 1.67 1xn6A17 PRO 60 HG3 -0.57 0.05 -0.03 -0.04 2.03 1.44 1xn6A17 PRO 60 HD2 -0.10 0.03 -0.07 -0.04 3.68 3.50 1xn6A17 PRO 60 HD3 -0.12 0.21 -0.17 -0.04 3.65 3.52 1xn6A17 CYS 61 H -0.68 0.40 0.31 -0.55 8.50 7.98 1xn6A17 CYS 61 HA -0.29 0.04 0.97 -0.75 4.58 4.54 1xn6A17 CYS 61 HB2 -1.71 -0.08 0.01 -0.04 2.97 1.15 1xn6A17 CYS 61 HB3 -0.40 0.12 0.02 -0.04 2.97 2.68 1xn6A17 LYS 62 H -0.13 0.49 0.24 -0.55 8.42 8.47 1xn6A17 LYS 62 HA -0.08 0.19 1.07 -0.75 4.32 4.74 1xn6A17 LYS 62 HB2 -0.09 -0.07 -0.14 -0.04 1.87 1.54 1xn6A17 LYS 62 HB3 -0.03 -0.04 0.03 -0.04 1.79 1.70 1xn6A17 LYS 62 HG2 -0.00 0.08 -0.39 -0.04 1.46 1.11 1xn6A17 LYS 62 HG3 -0.04 -0.02 -0.16 -0.04 1.46 1.20 1xn6A17 LYS 62 HD2 0.00 -0.02 -0.21 -0.04 1.69 1.42 1xn6A17 LYS 62 HD3 0.01 -0.02 -0.09 -0.04 1.68 1.54 1xn6A17 LYS 62 HE2 -0.02 0.04 -0.03 -0.04 2.99 2.94 1xn6A17 LYS 62 HE3 -0.02 -0.06 -0.06 -0.04 2.99 2.80 1xn6A17 VAL 63 H 0.12 0.77 0.34 -0.55 8.24 8.92 1xn6A17 VAL 63 HA 0.20 0.01 0.63 -0.75 4.13 4.22 1xn6A17 VAL 63 HB 0.08 0.03 0.27 -0.04 2.12 2.46 1xn6A17 VAL 63 HG13 0.09 -0.03 -0.20 -0.04 0.97 0.79 1xn6A17 VAL 63 HG23 0.05 0.02 0.16 -0.04 0.95 1.14 1xn6A17 LEU 64 H 0.12 0.66 0.46 -0.55 8.37 9.07 1xn6A17 LEU 64 HA 0.04 0.17 0.90 -0.75 4.35 4.71 1xn6A17 LEU 64 HB2 0.03 -0.09 -0.12 -0.04 1.64 1.42 1xn6A17 LEU 64 HB3 0.02 0.00 -0.05 -0.04 1.64 1.58 1xn6A17 LEU 64 HG 0.04 -0.02 -0.04 -0.04 1.64 1.57 1xn6A17 LEU 64 HD13 -0.02 -0.00 -0.21 -0.04 0.93 0.65 1xn6A17 LEU 64 HD23 0.01 0.02 -0.07 -0.04 0.89 0.81 1xn6A17 GLU 65 H 0.09 0.31 0.33 -0.55 8.60 8.79 1xn6A17 GLU 65 HA 0.07 0.22 0.92 -0.75 4.29 4.74 1xn6A17 GLU 65 HB2 0.06 -0.03 -0.14 -0.04 2.09 1.94 1xn6A17 GLU 65 HB3 0.10 -0.01 -0.10 -0.04 1.99 1.95 1xn6A17 GLU 65 HG2 0.06 0.01 -0.04 -0.04 2.34 2.32 1xn6A17 GLU 65 HG3 0.06 0.01 0.07 -0.04 2.34 2.44 1xn6A17 ILE 66 H 0.08 0.28 0.18 -0.55 8.25 8.24 1xn6A17 ILE 66 HA 0.22 0.15 0.96 -0.75 4.18 4.75 1xn6A17 ILE 66 HB 0.08 -0.01 0.05 -0.04 1.89 1.97 1xn6A17 ILE 66 HG12 0.15 0.10 -0.09 -0.04 1.49 1.61 1xn6A17 ILE 66 HG13 0.10 -0.07 -0.67 -0.04 1.21 0.53 1xn6A17 ILE 66 HG23 0.15 -0.00 -0.09 -0.04 0.93 0.95 1xn6A17 ILE 66 HD13 0.05 -0.01 -0.36 -0.04 0.88 0.51 1xn6A17 ASP 67 H 0.14 0.23 0.02 -0.55 8.40 8.24 1xn6A17 ASP 67 HA -0.11 0.04 0.52 -0.75 4.63 4.33 1xn6A17 ASP 67 HB2 -0.02 0.10 -0.09 -0.04 2.71 2.65 1xn6A17 ASP 67 HB3 -0.21 -0.13 0.06 -0.04 2.70 2.38 1xn6A17 GLU 68 H -0.34 0.12 0.05 -0.55 8.60 7.89 1xn6A17 GLU 68 HA -3.64 0.09 0.31 -0.75 4.29 0.29 1xn6A17 GLU 68 HB2 -0.54 0.03 0.07 -0.04 2.09 1.61 1xn6A17 GLU 68 HB3 -0.37 -0.01 0.13 -0.04 1.99 1.69 1xn6A17 GLU 68 HG2 -0.50 0.03 -0.28 -0.04 2.34 1.55 1xn6A17 GLU 68 HG3 -1.29 -0.02 -0.22 -0.04 2.34 0.77 1xn6A17 PRO 69 HA -0.29 0.07 0.44 -0.51 4.44 4.15 1xn6A17 PRO 69 HB2 -0.15 0.04 0.21 -0.04 2.28 2.33 1xn6A17 PRO 69 HB3 -0.17 -0.01 0.08 -0.04 2.02 1.89 1xn6A17 PRO 69 HG2 -0.16 0.06 0.01 -0.04 2.03 1.90 1xn6A17 PRO 69 HG3 -0.15 0.03 0.04 -0.04 2.03 1.90 1xn6A17 PRO 69 HD2 -0.29 -0.03 -0.23 -0.04 3.68 3.08 1xn6A17 PRO 69 HD3 -0.32 0.05 0.09 -0.04 3.65 3.43 1xn6A17 ASN 70 H -0.37 0.68 -0.39 -0.55 8.53 7.90 1xn6A17 ASN 70 HA -0.18 0.01 0.43 -0.75 4.76 4.27 1xn6A17 ASN 70 HB2 -0.29 0.03 -0.45 -0.04 2.88 2.13 1xn6A17 ASN 70 HB3 -0.64 -0.04 0.05 -0.04 2.79 2.12 1xn6A17 ASN 70 HD21 -0.15 0.16 0.25 -0.04 7.03 7.24 1xn6A17 ASN 70 HD22 -0.11 -0.10 0.10 -0.04 7.74 7.59 1xn6A17 HIS 71 H -0.25 0.60 0.26 -0.55 8.41 8.46 1xn6A17 HIS 71 HA 0.33 0.09 0.39 -0.75 4.63 4.69 1xn6A17 HIS 71 HB2 0.20 0.10 0.21 -0.04 3.26 3.73 1xn6A17 HIS 71 HB3 0.17 0.08 0.47 -0.04 3.20 3.88 1xn6A17 HIS 71 HD2 0.06 -0.03 -0.50 -0.04 6.97 6.45 1xn6A17 HIS 71 HE1 0.02 -0.01 -0.09 -0.04 7.75 7.63 1xn6A17 LEU 72 H 0.44 0.39 0.25 -0.55 8.37 8.90 1xn6A17 LEU 72 HA 0.30 0.05 0.53 -0.75 4.35 4.48 1xn6A17 LEU 72 HB2 0.38 0.08 0.29 -0.04 1.64 2.35 1xn6A17 LEU 72 HB3 0.79 -0.04 -0.26 -0.04 1.64 2.09 1xn6A17 LEU 72 HG 0.36 0.01 -0.30 -0.04 1.64 1.67 1xn6A17 LEU 72 HD13 0.26 -0.00 -0.01 -0.04 0.93 1.13 1xn6A17 LEU 72 HD23 0.31 0.00 0.02 -0.04 0.89 1.19 1xn6A17 SER 73 H 0.18 0.54 0.36 -0.55 8.46 9.00 1xn6A17 SER 73 HA -0.14 0.30 0.98 -0.75 4.49 4.87 1xn6A17 SER 73 HB2 -0.05 -0.01 -0.04 -0.04 3.95 3.81 1xn6A17 SER 73 HB3 -0.10 0.09 0.00 -0.04 3.93 3.87 1xn6A17 PHE 74 H -0.59 0.47 0.29 -0.55 8.34 7.97 1xn6A17 PHE 74 HA 0.00 0.00 0.83 -0.75 4.62 4.70 1xn6A17 PHE 74 HB2 0.02 0.06 -0.14 -0.04 3.15 3.05 1xn6A17 PHE 74 HB3 0.06 0.02 -0.13 -0.04 3.06 2.96 1xn6A17 PHE 74 HD2 -0.16 -0.04 -0.29 -0.04 7.28 6.76 1xn6A17 PHE 74 HE2 -0.50 -0.03 -0.08 -0.04 7.38 6.73 1xn6A17 PHE 74 HZ -0.57 -0.01 -0.11 -0.04 7.32 6.59 1xn6A17 SER 75 H 0.07 0.70 0.30 -0.55 8.46 8.98 1xn6A17 SER 75 HA 0.04 0.21 0.98 -0.75 4.49 4.96 1xn6A17 SER 75 HB2 0.02 0.02 -0.01 -0.04 3.95 3.94 1xn6A17 SER 75 HB3 0.01 -0.03 0.02 -0.04 3.93 3.89 1xn6A17 TRP 76 H 0.23 0.66 0.38 -0.55 7.97 8.69 1xn6A17 TRP 76 HA -0.02 0.18 1.00 -0.75 4.62 5.03 1xn6A17 TRP 76 HB2 0.15 0.14 0.17 -0.04 3.23 3.66 1xn6A17 TRP 76 HB3 -0.20 -0.25 0.23 -0.04 3.23 2.97 1xn6A17 TRP 76 HD1 -0.11 0.25 -0.10 -0.04 7.22 7.21 1xn6A17 TRP 76 HE1 0.05 0.12 -0.03 -0.04 10.20 10.30 1xn6A17 TRP 76 HE3 0.33 -0.05 -0.15 -0.04 7.59 7.67 1xn6A17 TRP 76 HZ2 -0.19 0.01 -0.09 -0.04 7.44 7.13 1xn6A17 TRP 76 HZ3 0.49 -0.02 -0.10 -0.04 7.13 7.46 1xn6A17 TRP 76 HH2 0.30 0.02 -0.07 -0.04 7.19 7.40 1xn6A17 ASP 77 H 0.02 0.62 0.24 -0.55 8.40 8.74 1xn6A17 ASP 77 HA -0.07 0.00 0.36 -0.75 4.63 4.17 1xn6A17 ASP 77 HB2 -0.11 0.11 -0.22 -0.04 2.71 2.45 1xn6A17 ASP 77 HB3 -0.09 -0.06 0.05 -0.04 2.70 2.56 1xn6A17 THR 78 H -0.10 0.08 0.12 -0.55 8.28 7.84 1xn6A17 THR 78 HA -0.11 -0.03 0.34 -0.75 4.39 3.83 1xn6A17 THR 78 HB -0.09 0.12 0.09 -0.04 4.32 4.39 1xn6A17 THR 78 HG23 -0.05 0.03 0.15 -0.04 1.22 1.30 1xn6A17 ASP 79 H -0.27 -0.09 -0.68 -0.55 8.40 6.81 1xn6A17 ASP 79 HA -0.58 0.18 0.58 -0.75 4.63 4.05 1xn6A17 ASP 79 HB2 -0.92 -0.01 -0.05 -0.04 2.71 1.68 1xn6A17 ASP 79 HB3 -2.85 -0.11 -0.02 -0.04 2.70 -0.32 1xn6A17 GLY 80 H -0.44 0.59 0.27 -0.55 8.43 8.30 1xn6A17 GLY 80 HA2 -0.12 -0.02 0.34 -0.51 4.01 3.70 1xn6A17 GLY 80 HA3 -0.20 0.14 0.91 -0.51 4.01 4.35 1xn6A17 TRP 81 H -0.04 0.15 0.32 -0.55 7.97 7.85 1xn6A17 TRP 81 HA -0.08 0.24 1.05 -0.75 4.62 5.08 1xn6A17 TRP 81 HB2 0.19 -0.02 0.05 -0.04 3.23 3.41 1xn6A17 TRP 81 HB3 0.29 0.10 0.03 -0.04 3.23 3.61 1xn6A17 TRP 81 HD1 -0.69 0.15 -0.51 -0.04 7.22 6.13 1xn6A17 TRP 81 HE1 -0.71 -0.03 -0.23 -0.04 10.20 9.20 1xn6A17 TRP 81 HE3 -0.91 -0.02 -0.05 -0.04 7.59 6.57 1xn6A17 TRP 81 HZ2 0.02 0.02 0.03 -0.04 7.44 7.46 1xn6A17 TRP 81 HZ3 -0.72 0.00 -0.03 -0.04 7.13 6.34 1xn6A17 TRP 81 HH2 -0.27 0.02 0.01 -0.04 7.19 6.91 1xn6A17 VAL 82 H 0.31 0.69 0.24 -0.55 8.24 8.94 1xn6A17 VAL 82 HA 0.03 0.26 1.14 -0.75 4.13 4.80 1xn6A17 VAL 82 HB 0.05 -0.05 -0.04 -0.04 2.12 2.04 1xn6A17 VAL 82 HG13 -0.10 -0.01 -0.21 -0.04 0.97 0.61 1xn6A17 VAL 82 HG23 0.01 -0.01 -0.21 -0.04 0.95 0.70 1xn6A17 VAL 83 H -0.57 0.53 0.31 -0.55 8.24 7.96 1xn6A17 VAL 83 HA -0.15 0.26 1.23 -0.75 4.13 4.72 1xn6A17 VAL 83 HB -0.51 -0.01 0.08 -0.04 2.12 1.64 1xn6A17 VAL 83 HG13 -0.11 0.02 -0.12 -0.04 0.97 0.72 1xn6A17 VAL 83 HG23 0.23 0.04 -0.27 -0.04 0.95 0.90 1xn6A17 SER 84 H -0.25 0.96 0.43 -0.55 8.46 9.05 1xn6A17 SER 84 HA -0.51 0.19 1.10 -0.75 4.49 4.52 1xn6A17 SER 84 HB2 -0.21 0.12 0.07 -0.04 3.95 3.88 1xn6A17 SER 84 HB3 -0.25 -0.12 -0.03 -0.04 3.93 3.49 1xn6A17 PHE 85 H -0.09 0.25 0.22 -0.55 8.34 8.17 1xn6A17 PHE 85 HA -0.11 0.21 1.15 -0.75 4.62 5.12 1xn6A17 PHE 85 HB2 0.31 -0.00 0.20 -0.04 3.15 3.62 1xn6A17 PHE 85 HB3 0.16 0.05 0.00 -0.04 3.06 3.23 1xn6A17 PHE 85 HD2 0.20 0.02 -0.11 -0.04 7.28 7.34 1xn6A17 PHE 85 HE2 -0.02 0.01 -0.10 -0.04 7.38 7.23 1xn6A17 PHE 85 HZ 0.02 0.03 -0.08 -0.04 7.32 7.25 1xn6A17 ASP 86 H 0.01 0.69 0.38 -0.55 8.40 8.93 1xn6A17 ASP 86 HA 0.24 0.09 0.60 -0.75 4.63 4.81 1xn6A17 ASP 86 HB2 -0.02 0.02 0.13 -0.04 2.71 2.81 1xn6A17 ASP 86 HB3 0.05 -0.07 0.05 -0.04 2.70 2.69 1xn6A17 LEU 87 H 0.27 0.32 0.26 -0.55 8.37 8.67 1xn6A17 LEU 87 HA 0.22 0.17 0.87 -0.75 4.35 4.86 1xn6A17 LEU 87 HB2 0.23 0.33 0.15 -0.04 1.64 2.31 1xn6A17 LEU 87 HB3 0.20 -0.18 -0.01 -0.04 1.64 1.61 1xn6A17 LEU 87 HG 0.42 0.11 -0.08 -0.04 1.64 2.05 1xn6A17 LEU 87 HD13 0.58 -0.02 -0.21 -0.04 0.93 1.24 1xn6A17 LEU 87 HD23 0.37 -0.02 -0.24 -0.04 0.89 0.96 1xn6A17 LYS 88 H 0.12 0.43 0.23 -0.55 8.42 8.65 1xn6A17 LYS 88 HA 0.05 0.21 1.04 -0.75 4.32 4.86 1xn6A17 LYS 88 HB2 0.06 0.05 -0.04 -0.04 1.87 1.90 1xn6A17 LYS 88 HB3 0.05 -0.03 0.14 -0.04 1.79 1.91 1xn6A17 LYS 88 HG2 0.03 -0.04 -0.23 -0.04 1.46 1.17 1xn6A17 LYS 88 HG3 0.03 -0.00 -0.02 -0.04 1.46 1.42 1xn6A17 LYS 88 HD2 0.02 0.02 -0.01 -0.04 1.69 1.68 1xn6A17 LYS 88 HD3 0.03 0.00 -0.03 -0.04 1.68 1.64 1xn6A17 LYS 88 HE2 0.02 -0.04 -0.07 -0.04 2.99 2.86 1xn6A17 LYS 88 HE3 0.01 0.02 -0.04 -0.04 2.99 2.95 1xn6A17 ASP 89 H 0.02 0.24 0.14 -0.55 8.40 8.26 1xn6A17 ASP 89 HA 0.04 -0.00 0.72 -0.75 4.63 4.63 1xn6A17 ASP 89 HB2 0.01 -0.06 0.12 -0.04 2.71 2.74 1xn6A17 ASP 89 HB3 0.01 0.07 0.23 -0.04 2.70 2.96 1xn6A17 LEU 90 H 0.03 0.29 0.45 -0.55 8.37 8.60 1xn6A17 LEU 90 HA 0.02 0.11 0.63 -0.75 4.35 4.36 1xn6A17 LEU 90 HB2 0.02 0.15 -0.11 -0.04 1.64 1.66 1xn6A17 LEU 90 HB3 0.01 0.01 -0.04 -0.04 1.64 1.58 1xn6A17 LEU 90 HG 0.03 -0.07 -0.01 -0.04 1.64 1.56 1xn6A17 LEU 90 HD13 0.01 0.01 -0.24 -0.04 0.93 0.67 1xn6A17 LEU 90 HD23 0.01 0.01 -0.09 -0.04 0.89 0.78 1xn6A17 GLY 91 H 0.02 0.44 0.32 -0.55 8.43 8.66 1xn6A17 GLY 91 HA2 0.01 -0.06 0.34 -0.51 4.01 3.79 1xn6A17 GLY 91 HA3 0.01 0.25 0.86 -0.51 4.01 4.62 1xn6A17 ASP 92 H 0.01 0.16 0.16 -0.55 8.40 8.18 1xn6A17 ASP 92 HA 0.01 0.03 0.33 -0.75 4.63 4.24 1xn6A17 ASP 92 HB2 0.01 0.10 -0.38 -0.04 2.71 2.40 1xn6A17 ASP 92 HB3 0.01 0.05 0.20 -0.04 2.70 2.91 1xn6A17 ASN 93 H 0.01 -0.07 -0.36 -0.55 8.53 7.56 1xn6A17 ASN 93 HA 0.02 -0.12 0.09 -0.75 4.76 3.99 1xn6A17 ASN 93 HB2 0.01 0.20 -0.32 -0.04 2.88 2.74 1xn6A17 ASN 93 HB3 0.01 0.03 0.12 -0.04 2.79 2.92 1xn6A17 ASN 93 HD21 0.01 -0.09 -0.26 -0.04 7.03 6.65 1xn6A17 ASN 93 HD22 0.01 0.01 -0.07 -0.04 7.74 7.64 1xn6A17 LYS 94 H 0.02 0.15 -0.16 -0.55 8.42 7.88 1xn6A17 LYS 94 HA 0.04 0.16 1.18 -0.75 4.32 4.95 1xn6A17 LYS 94 HB2 0.02 0.17 0.00 -0.04 1.87 2.02 1xn6A17 LYS 94 HB3 0.02 -0.11 -0.01 -0.04 1.79 1.64 1xn6A17 LYS 94 HG2 0.03 0.00 -0.04 -0.04 1.46 1.41 1xn6A17 LYS 94 HG3 0.02 0.17 -0.41 -0.04 1.46 1.21 1xn6A17 LYS 94 HD2 0.01 -0.07 -0.10 -0.04 1.69 1.49 1xn6A17 LYS 94 HD3 0.01 -0.03 -0.08 -0.04 1.68 1.54 1xn6A17 LYS 94 HE2 0.01 0.15 -0.07 -0.04 2.99 3.04 1xn6A17 LYS 94 HE3 0.01 -0.07 -0.10 -0.04 2.99 2.78 1xn6A17 THR 95 H 0.07 0.48 0.35 -0.55 8.28 8.63 1xn6A17 THR 95 HA 0.06 -0.02 1.01 -0.75 4.39 4.68 1xn6A17 THR 95 HB 0.10 0.02 -0.30 -0.04 4.32 4.10 1xn6A17 THR 95 HG23 0.14 0.03 -0.25 -0.04 1.22 1.10 1xn6A17 GLU 96 H 0.07 0.44 0.29 -0.55 8.60 8.85 1xn6A17 GLU 96 HA 0.02 0.19 0.84 -0.75 4.29 4.58 1xn6A17 GLU 96 HB2 0.03 -0.03 0.11 -0.04 2.09 2.17 1xn6A17 GLU 96 HB3 0.04 -0.04 0.08 -0.04 1.99 2.03 1xn6A17 GLU 96 HG2 -0.00 0.02 -0.12 -0.04 2.34 2.20 1xn6A17 GLU 96 HG3 -0.01 0.03 -0.07 -0.04 2.34 2.25 1xn6A17 PHE 97 H 0.08 0.72 0.46 -0.55 8.34 9.06 1xn6A17 PHE 97 HA 0.08 0.23 0.87 -0.75 4.62 5.05 1xn6A17 PHE 97 HB2 0.17 -0.06 0.03 -0.04 3.15 3.25 1xn6A17 PHE 97 HB3 -0.14 0.01 0.20 -0.04 3.06 3.10 1xn6A17 PHE 97 HD2 0.13 0.01 -0.04 -0.04 7.28 7.34 1xn6A17 PHE 97 HE2 -0.03 0.02 -0.07 -0.04 7.38 7.26 1xn6A17 PHE 97 HZ -0.51 0.02 -0.07 -0.04 7.32 6.72 1xn6A17 THR 98 H -0.19 0.44 0.17 -0.55 8.28 8.14 1xn6A17 THR 98 HA -0.19 0.41 0.97 -0.75 4.39 4.83 1xn6A17 THR 98 HB -0.05 -0.06 0.11 -0.04 4.32 4.28 1xn6A17 THR 98 HG23 -0.05 -0.01 -0.16 -0.04 1.22 0.96 1xn6A17 LEU 99 H -0.28 0.48 0.22 -0.55 8.37 8.25 1xn6A17 LEU 99 HA 0.06 0.14 0.96 -0.75 4.35 4.75 1xn6A17 LEU 99 HB2 -0.42 0.00 0.03 -0.04 1.64 1.21 1xn6A17 LEU 99 HB3 -0.22 0.04 0.15 -0.04 1.64 1.56 1xn6A17 LEU 99 HG 0.02 0.01 -0.31 -0.04 1.64 1.33 1xn6A17 LEU 99 HD13 -0.46 0.00 -0.07 -0.04 0.93 0.36 1xn6A17 LEU 99 HD23 -0.05 -0.00 -0.10 -0.04 0.89 0.70 1xn6A17 ILE 100 H 0.08 0.67 0.37 -0.55 8.25 8.82 1xn6A17 ILE 100 HA -0.01 0.42 0.81 -0.75 4.18 4.66 1xn6A17 ILE 100 HB -0.05 0.06 0.11 -0.04 1.89 1.97 1xn6A17 ILE 100 HG12 -0.03 -0.03 -0.16 -0.04 1.49 1.24 1xn6A17 ILE 100 HG13 -0.04 0.09 -0.53 -0.04 1.21 0.69 1xn6A17 ILE 100 HG23 -0.02 -0.02 -0.25 -0.04 0.93 0.59 1xn6A17 ILE 100 HD13 -0.05 0.02 -0.20 -0.04 0.88 0.60 1xn6A17 HIS 101 H 0.04 0.26 0.05 -0.55 8.41 8.21 1xn6A17 HIS 101 HA -0.02 0.30 1.29 -0.75 4.63 5.44 1xn6A17 HIS 101 HB2 -0.02 -0.01 0.01 -0.04 3.26 3.20 1xn6A17 HIS 101 HB3 -0.07 0.01 0.10 -0.04 3.20 3.20 1xn6A17 HIS 101 HD2 0.20 0.35 -0.08 -0.04 6.97 7.40 1xn6A17 HIS 101 HE1 -0.02 -0.01 -0.08 -0.04 7.75 7.59 1xn6A17 GLY 102 H 0.13 0.40 0.24 -0.55 8.43 8.65 1xn6A17 GLY 102 HA2 0.05 0.15 0.88 -0.51 4.01 4.58 1xn6A17 GLY 102 HA3 0.05 0.00 0.36 -0.51 4.01 3.91 1xn6A17 GLY 103 H 0.05 0.24 0.14 -0.55 8.43 8.32 1xn6A17 GLY 103 HA2 -0.03 0.02 0.39 -0.51 4.01 3.88 1xn6A17 GLY 103 HA3 -0.13 0.21 0.93 -0.51 4.01 4.51 1xn6A17 TRP 104 H 0.22 0.07 -0.01 -0.55 7.97 7.71 1xn6A17 TRP 104 HA 0.04 0.19 0.71 -0.75 4.62 4.80 1xn6A17 TRP 104 HB2 -0.06 0.03 -0.13 -0.04 3.23 3.03 1xn6A17 TRP 104 HB3 -0.01 -0.01 0.00 -0.04 3.23 3.17 1xn6A17 TRP 104 HD1 -0.22 -0.02 -0.08 -0.04 7.22 6.85 1xn6A17 TRP 104 HE1 -0.52 0.06 -0.13 -0.04 10.20 9.57 1xn6A17 TRP 104 HE3 0.02 -0.02 -0.07 -0.04 7.59 7.49 1xn6A17 TRP 104 HZ2 -1.25 0.03 -0.13 -0.04 7.44 6.05 1xn6A17 TRP 104 HZ3 0.07 -0.04 -0.08 -0.04 7.13 7.04 1xn6A17 TRP 104 HH2 -0.05 0.06 -0.09 -0.04 7.19 7.07 1xn6A17 LYS 105 H 0.23 0.12 0.06 -0.55 8.42 8.27 1xn6A17 LYS 105 HA 0.02 0.25 0.84 -0.75 4.32 4.68 1xn6A17 LYS 105 HB2 0.04 -0.08 0.13 -0.04 1.87 1.91 1xn6A17 LYS 105 HB3 -0.10 0.01 0.04 -0.04 1.79 1.70 1xn6A17 LYS 105 HG2 -0.01 0.05 -0.05 -0.04 1.46 1.41 1xn6A17 LYS 105 HG3 0.04 0.03 -0.74 -0.04 1.46 0.75 1xn6A17 LYS 105 HD2 0.02 0.05 -0.07 -0.04 1.69 1.64 1xn6A17 LYS 105 HD3 0.00 -0.05 -0.02 -0.04 1.68 1.57 1xn6A17 LYS 105 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 1xn6A17 LYS 105 HE3 -0.01 0.02 -0.05 -0.04 2.99 2.91 1xn6A17 HIS 106 H 0.15 0.14 0.19 -0.55 8.41 8.35 1xn6A17 HIS 106 HA 0.03 0.19 0.93 -0.75 4.63 5.03 1xn6A17 HIS 106 HB2 0.05 0.04 0.17 -0.04 3.26 3.49 1xn6A17 HIS 106 HB3 0.04 -0.20 0.08 -0.04 3.20 3.08 1xn6A17 HIS 106 HD2 0.01 -0.13 0.22 -0.04 6.97 7.02 1xn6A17 HIS 106 HE1 0.02 0.05 0.01 -0.04 7.75 7.79 1xn6A17 PRO 107 HA 0.00 0.11 0.47 -0.51 4.44 4.51 1xn6A17 PRO 107 HB2 -0.01 0.04 -0.03 -0.04 2.28 2.24 1xn6A17 PRO 107 HB3 -0.02 0.08 0.00 -0.04 2.02 2.05 1xn6A17 PRO 107 HG2 0.03 0.03 0.10 -0.04 2.03 2.15 1xn6A17 PRO 107 HG3 0.04 0.20 -0.02 -0.04 2.03 2.21 1xn6A17 PRO 107 HD2 0.18 0.04 0.28 -0.04 3.68 4.13 1xn6A17 PRO 107 HD3 0.20 0.15 0.23 -0.04 3.65 4.19 1xn6A17 ASP 108 H 0.03 0.08 0.03 -0.55 8.40 7.99 1xn6A17 ASP 108 HA 0.00 0.08 0.41 -0.75 4.63 4.36 1xn6A17 ASP 108 HB2 -0.05 -0.03 0.14 -0.04 2.71 2.72 1xn6A17 ASP 108 HB3 -0.04 0.00 -0.01 -0.04 2.70 2.61 1xn6A17 GLU 109 H 0.10 -0.12 -0.35 -0.55 8.60 7.68 1xn6A17 GLU 109 HA 0.07 0.04 0.36 -0.75 4.29 4.01 1xn6A17 GLU 109 HB2 0.18 -0.18 0.10 -0.04 2.09 2.15 1xn6A17 GLU 109 HB3 0.16 0.09 -0.04 -0.04 1.99 2.16 1xn6A17 GLU 109 HG2 0.08 -0.00 0.08 -0.04 2.34 2.46 1xn6A17 GLU 109 HG3 0.13 -0.04 0.06 -0.04 2.34 2.45 1xn6A17 ILE 110 H 0.10 0.12 0.20 -0.55 8.25 8.13 1xn6A17 ILE 110 HA 0.18 0.20 0.91 -0.75 4.18 4.71 1xn6A17 ILE 110 HB 0.08 -0.01 0.00 -0.04 1.89 1.92 1xn6A17 ILE 110 HG12 0.06 0.04 -0.10 -0.04 1.49 1.45 1xn6A17 ILE 110 HG13 0.05 -0.05 -0.07 -0.04 1.21 1.10 1xn6A17 ILE 110 HG23 0.11 0.13 0.00 -0.04 0.93 1.13 1xn6A17 ILE 110 HD13 0.05 0.11 -0.30 -0.04 0.88 0.70 1xn6A17 LEU 111 H 0.24 0.23 0.12 -0.55 8.37 8.41 1xn6A17 LEU 111 HA 0.11 0.28 0.96 -0.75 4.35 4.95 1xn6A17 LEU 111 HB2 0.42 0.02 -0.02 -0.04 1.64 2.02 1xn6A17 LEU 111 HB3 0.17 0.00 -0.17 -0.04 1.64 1.60 1xn6A17 LEU 111 HG 0.02 0.04 0.03 -0.04 1.64 1.69 1xn6A17 LEU 111 HD13 0.14 -0.02 -0.21 -0.04 0.93 0.80 1xn6A17 LEU 111 HD23 -0.24 0.03 -0.13 -0.04 0.89 0.52 1xn6A17 PRO 112 HA 0.06 0.11 0.59 -0.51 4.44 4.69 1xn6A17 PRO 112 HB2 0.01 0.08 0.01 -0.04 2.28 2.34 1xn6A17 PRO 112 HB3 0.03 0.03 0.09 -0.04 2.02 2.13 1xn6A17 PRO 112 HG2 -0.01 0.08 0.12 -0.04 2.03 2.18 1xn6A17 PRO 112 HG3 0.01 0.06 0.10 -0.04 2.03 2.16 1xn6A17 PRO 112 HD2 0.02 0.18 0.21 -0.04 3.68 4.05 1xn6A17 PRO 112 HD3 0.04 0.20 0.25 -0.04 3.65 4.10 1xn6A17 LYS 113 H 0.01 0.20 -0.01 -0.55 8.42 8.06 1xn6A17 LYS 113 HA 0.04 0.17 0.63 -0.75 4.32 4.41 1xn6A17 LYS 113 HB2 -0.12 0.04 0.08 -0.04 1.87 1.82 1xn6A17 LYS 113 HB3 -0.15 0.25 0.07 -0.04 1.79 1.92 1xn6A17 LYS 113 HG2 -0.03 -0.10 -0.13 -0.04 1.46 1.17 1xn6A17 LYS 113 HG3 -0.08 -0.08 -0.09 -0.04 1.46 1.18 1xn6A17 LYS 113 HD2 -0.06 0.07 0.00 -0.04 1.69 1.66 1xn6A17 LYS 113 HD3 -0.01 0.08 0.02 -0.04 1.68 1.73 1xn6A17 LYS 113 HE2 -0.02 -0.06 -0.03 -0.04 2.99 2.84 1xn6A17 LYS 113 HE3 -0.02 0.02 -0.01 -0.04 2.99 2.94 1xn6A17 ALA 114 H 0.16 0.23 -0.94 -0.55 8.40 7.29 1xn6A17 ALA 114 HA 0.30 0.12 0.46 -0.75 4.34 4.46 1xn6A17 ALA 114 HB3 0.56 -0.02 -0.19 -0.04 1.41 1.72 1xn6A17 ASN 115 H 0.20 0.31 0.02 -0.55 8.53 8.51 1xn6A17 ASN 115 HA 0.13 0.06 0.48 -0.75 4.76 4.68 1xn6A17 ASN 115 HB2 0.15 0.24 0.07 -0.04 2.88 3.30 1xn6A17 ASN 115 HB3 0.10 -0.16 0.17 -0.04 2.79 2.86 1xn6A17 ASN 115 HD21 0.07 -0.09 0.08 -0.04 7.03 7.05 1xn6A17 ASN 115 HD22 0.07 0.01 0.07 -0.04 7.74 7.85 1xn6A17 ALA 116 H 0.08 0.03 0.13 -0.55 8.40 8.09 1xn6A17 ALA 116 HA 0.03 -0.03 0.40 -0.75 4.34 3.98 1xn6A17 ALA 116 HB3 0.02 0.05 -0.02 -0.04 1.41 1.41 1xn6A17 LYS 117 H -0.02 0.10 0.15 -0.55 8.42 8.10 1xn6A17 LYS 117 HA -0.01 0.20 0.44 -0.75 4.32 4.20 1xn6A17 LYS 117 HB2 -0.05 0.01 0.23 -0.04 1.87 2.02 1xn6A17 LYS 117 HB3 -0.08 -0.17 0.12 -0.04 1.79 1.62 1xn6A17 LYS 117 HG2 -0.01 0.20 0.12 -0.04 1.46 1.73 1xn6A17 LYS 117 HG3 -0.01 -0.00 0.10 -0.04 1.46 1.50 1xn6A17 LYS 117 HD2 -0.03 0.01 0.03 -0.04 1.69 1.66 1xn6A17 LYS 117 HD3 -0.05 -0.09 0.02 -0.04 1.68 1.52 1xn6A17 LYS 117 HE2 -0.02 -0.06 -0.08 -0.04 2.99 2.79 1xn6A17 LYS 117 HE3 -0.01 0.17 -0.10 -0.04 2.99 3.00 1xn6A17 SER 118 H 0.01 0.47 0.31 -0.55 8.46 8.70 1xn6A17 SER 118 HA -0.44 0.10 0.33 -0.75 4.49 3.72 1xn6A17 SER 118 HB2 -0.08 -0.10 0.00 -0.04 3.95 3.73 1xn6A17 SER 118 HB3 0.44 0.01 0.09 -0.04 3.93 4.43 1xn6A17 SER 119 H -0.18 0.14 -0.47 -0.55 8.46 7.40 1xn6A17 SER 119 HA -0.33 0.09 0.42 -0.75 4.49 3.92 1xn6A17 SER 119 HB2 -0.13 0.03 -0.02 -0.04 3.95 3.79 1xn6A17 SER 119 HB3 -0.12 -0.00 0.05 -0.04 3.93 3.82 1xn6A17 ILE 120 H -0.19 0.35 -0.10 -0.55 8.25 7.76 1xn6A17 ILE 120 HA -0.14 0.02 0.43 -0.75 4.18 3.73 1xn6A17 ILE 120 HB -0.12 0.18 0.15 -0.04 1.89 2.05 1xn6A17 ILE 120 HG12 -0.07 0.02 0.05 -0.04 1.49 1.45 1xn6A17 ILE 120 HG13 -0.09 -0.09 0.09 -0.04 1.21 1.08 1xn6A17 ILE 120 HG23 -0.09 0.01 -0.08 -0.04 0.93 0.73 1xn6A17 ILE 120 HD13 -0.04 -0.01 0.08 -0.04 0.88 0.87 1xn6A17 ILE 121 H -0.37 0.41 -0.21 -0.55 8.25 7.53 1xn6A17 ILE 121 HA -0.27 0.04 0.39 -0.75 4.18 3.59 1xn6A17 ILE 121 HB -0.95 0.06 0.04 -0.04 1.89 1.00 1xn6A17 ILE 121 HG12 -0.17 -0.06 -0.11 -0.04 1.49 1.10 1xn6A17 ILE 121 HG13 0.04 0.13 -0.10 -0.04 1.21 1.25 1xn6A17 ILE 121 HG23 -0.26 0.00 -0.09 -0.04 0.93 0.54 1xn6A17 ILE 121 HD13 -0.13 0.01 -0.05 -0.04 0.88 0.67 1xn6A17 ARG 122 H -0.80 0.60 -0.17 -0.55 8.46 7.54 1xn6A17 ARG 122 HA -0.51 0.04 0.36 -0.75 4.34 3.48 1xn6A17 ARG 122 HB2 -0.91 0.19 0.16 -0.04 1.90 1.30 1xn6A17 ARG 122 HB3 -0.39 0.01 0.12 -0.04 1.80 1.50 1xn6A17 ARG 122 HG2 -0.31 -0.04 0.08 -0.04 1.67 1.36 1xn6A17 ARG 122 HG3 -0.54 0.00 0.05 -0.04 1.67 1.14 1xn6A17 ARG 122 HD2 -0.16 0.17 0.00 -0.04 3.22 3.19 1xn6A17 ARG 122 HD3 -0.23 -0.07 -0.02 -0.04 3.22 2.86 1xn6A17 ASP 123 H -0.25 0.78 -0.11 -0.55 8.40 8.27 1xn6A17 ASP 123 HA -0.09 0.01 0.42 -0.75 4.63 4.22 1xn6A17 ASP 123 HB2 -0.13 0.16 0.17 -0.04 2.71 2.87 1xn6A17 ASP 123 HB3 -0.11 0.03 0.11 -0.04 2.70 2.69 1xn6A17 ARG 124 H -0.15 0.89 0.02 -0.55 8.46 8.66 1xn6A17 ARG 124 HA -0.07 -0.04 0.38 -0.75 4.34 3.85 1xn6A17 ARG 124 HB2 -0.16 0.16 0.24 -0.04 1.90 2.09 1xn6A17 ARG 124 HB3 -0.13 -0.01 -0.03 -0.04 1.80 1.59 1xn6A17 ARG 124 HG2 -0.07 -0.07 0.07 -0.04 1.67 1.55 1xn6A17 ARG 124 HG3 -0.09 -0.00 0.02 -0.04 1.67 1.55 1xn6A17 ARG 124 HD2 -0.07 -0.03 -0.02 -0.04 3.22 3.07 1xn6A17 ARG 124 HD3 -0.10 0.03 -0.03 -0.04 3.22 3.09 1xn6A17 MET 125 H -0.13 0.97 -0.07 -0.55 8.47 8.69 1xn6A17 MET 125 HA -0.10 -0.01 0.38 -0.75 4.52 4.04 1xn6A17 MET 125 HB2 -0.01 0.17 0.17 -0.04 2.15 2.44 1xn6A17 MET 125 HB3 0.45 -0.05 -0.05 -0.04 2.03 2.34 1xn6A17 MET 125 HG2 -0.22 -0.02 0.03 -0.04 2.63 2.38 1xn6A17 MET 125 HG3 -0.24 -0.03 -0.05 -0.04 2.56 2.20 1xn6A17 MET 125 HE3 -0.34 0.00 -0.05 -0.04 2.10 1.68 1xn6A17 SER 126 H 0.05 0.73 -0.11 -0.55 8.46 8.58 1xn6A17 SER 126 HA 0.34 0.00 0.39 -0.75 4.49 4.47 1xn6A17 SER 126 HB2 0.03 0.03 0.17 -0.04 3.95 4.14 1xn6A17 SER 126 HB3 0.02 0.04 0.25 -0.04 3.93 4.19 1xn6A17 GLY 127 H 0.03 0.96 -0.03 -0.55 8.43 8.85 1xn6A17 GLY 127 HA2 0.05 -0.03 0.40 -0.51 4.01 3.92 1xn6A17 GLY 127 HA3 0.02 0.06 0.35 -0.51 4.01 3.93 1xn6A17 GLY 128 H -0.01 0.62 0.00 -0.55 8.43 8.49 1xn6A17 GLY 128 HA2 -0.01 -0.04 0.41 -0.51 4.01 3.86 1xn6A17 GLY 128 HA3 -0.11 0.08 0.31 -0.51 4.01 3.79 1xn6A17 TRP 129 H 0.21 0.47 -0.50 -0.55 7.97 7.60 1xn6A17 TRP 129 HA 0.17 -0.01 0.45 -0.75 4.62 4.48 1xn6A17 TRP 129 HB2 0.12 0.11 0.26 -0.04 3.23 3.68 1xn6A17 TRP 129 HB3 0.18 -0.07 -0.04 -0.04 3.23 3.27 1xn6A17 TRP 129 HD1 0.17 -0.10 -0.38 -0.04 7.22 6.87 1xn6A17 TRP 129 HE1 0.13 -0.04 -0.08 -0.04 10.20 10.18 1xn6A17 TRP 129 HE3 0.32 -0.08 0.05 -0.04 7.59 7.84 1xn6A17 TRP 129 HZ2 0.59 -0.02 -0.06 -0.04 7.44 7.91 1xn6A17 TRP 129 HZ3 0.14 0.06 -0.02 -0.04 7.13 7.27 1xn6A17 TRP 129 HH2 0.17 0.03 -0.00 -0.04 7.19 7.35 1xn6A17 VAL 130 H 0.25 0.81 0.01 -0.55 8.24 8.76 1xn6A17 VAL 130 HA 0.21 -0.00 0.39 -0.75 4.13 3.98 1xn6A17 VAL 130 HB 0.11 0.20 0.27 -0.04 2.12 2.66 1xn6A17 VAL 130 HG13 0.08 -0.03 -0.11 -0.04 0.97 0.87 1xn6A17 VAL 130 HG23 0.12 -0.03 -0.02 -0.04 0.95 0.98 1xn6A17 ALA 131 H 0.12 0.50 -0.07 -0.55 8.40 8.40 1xn6A17 ALA 131 HA 0.09 0.07 0.34 -0.75 4.34 4.09 1xn6A17 ALA 131 HB3 0.05 0.01 0.05 -0.04 1.41 1.48 1xn6A17 ILE 132 H 0.14 0.77 -0.09 -0.55 8.25 8.51 1xn6A17 ILE 132 HA 0.15 -0.07 0.39 -0.75 4.18 3.90 1xn6A17 ILE 132 HB 0.21 0.14 0.24 -0.04 1.89 2.44 1xn6A17 ILE 132 HG12 0.00 -0.09 0.02 -0.04 1.49 1.39 1xn6A17 ILE 132 HG13 -0.01 -0.01 0.12 -0.04 1.21 1.27 1xn6A17 ILE 132 HG23 0.42 -0.06 -0.06 -0.04 0.93 1.20 1xn6A17 ILE 132 HD13 -0.37 -0.02 -0.12 -0.04 0.88 0.33 1xn6A17 VAL 133 H 0.37 0.83 -0.33 -0.55 8.24 8.56 1xn6A17 VAL 133 HA 0.34 -0.07 0.50 -0.75 4.13 4.14 1xn6A17 VAL 133 HB 0.32 0.22 0.23 -0.04 2.12 2.85 1xn6A17 VAL 133 HG13 0.31 -0.04 -0.12 -0.04 0.97 1.08 1xn6A17 VAL 133 HG23 0.51 -0.01 0.03 -0.04 0.95 1.43 1xn6A17 ASN 134 H 0.18 0.47 -0.41 -0.55 8.53 8.22 1xn6A17 ASN 134 HA 0.15 0.05 0.93 -0.75 4.76 5.14 1xn6A17 ASN 134 HB2 0.10 0.05 0.17 -0.04 2.88 3.17 1xn6A17 ASN 134 HB3 0.10 -0.08 0.21 -0.04 2.79 2.98 1xn6A17 ASN 134 HD21 0.15 0.90 0.14 -0.04 7.03 8.18 1xn6A17 ASN 134 HD22 0.13 -0.10 -0.05 -0.04 7.74 7.67 1xn6A17 GLU 135 H 0.08 0.06 -0.38 -0.55 8.60 7.81 1xn6A17 GLU 135 HA 0.04 0.12 0.79 -0.75 4.29 4.48 1xn6A17 GLU 135 HB2 0.09 -0.04 -0.09 -0.04 2.09 2.01 1xn6A17 GLU 135 HB3 0.05 -0.06 -0.07 -0.04 1.99 1.87 1xn6A17 GLU 135 HG2 0.05 0.28 -0.01 -0.04 2.34 2.63 1xn6A17 GLU 135 HG3 0.06 -0.16 -0.30 -0.04 2.34 1.90 1xn6A17 LYS 136 H 0.11 0.52 0.30 -0.55 8.42 8.80 1xn6A17 LYS 136 HA 0.02 0.19 0.96 -0.75 4.32 4.73 1xn6A17 LYS 136 HB2 0.28 -0.03 0.28 -0.04 1.87 2.36 1xn6A17 LYS 136 HB3 0.21 0.41 0.28 -0.04 1.79 2.65 1xn6A17 LYS 136 HG2 0.07 0.02 -0.04 -0.04 1.46 1.46 1xn6A17 LYS 136 HG3 0.09 -0.09 -0.08 -0.04 1.46 1.35 1xn6A17 LYS 136 HD2 0.16 0.21 -0.25 -0.04 1.69 1.77 1xn6A17 LYS 136 HD3 0.07 -0.04 -0.07 -0.04 1.68 1.60 1xn6A17 LYS 136 HE2 0.06 -0.04 -0.05 -0.04 2.99 2.93 1xn6A17 LYS 136 HE3 0.12 -0.02 -0.07 -0.04 2.99 2.97 1xn6A17 LEU 137 H 0.06 0.41 0.26 -0.55 8.37 8.57 1xn6A17 LEU 137 HA -1.01 0.09 0.37 -0.75 4.35 3.05 1xn6A17 LEU 137 HB2 -0.57 0.06 0.20 -0.04 1.64 1.29 1xn6A17 LEU 137 HB3 -0.29 0.24 0.33 -0.04 1.64 1.88 1xn6A17 LEU 137 HG -0.76 0.01 0.03 -0.04 1.64 0.88 1xn6A17 LEU 137 HD13 -1.32 -0.03 -0.26 -0.04 0.93 -0.73 1xn6A17 LEU 137 HD23 -2.42 0.00 -0.03 -0.04 0.89 -1.60 1xn6A17 LYS 138 H -0.34 0.34 -0.11 -0.55 8.42 7.75 1xn6A17 LYS 138 HA -1.15 -0.02 0.34 -0.75 4.32 2.74 1xn6A17 LYS 138 HB2 -0.04 0.14 0.12 -0.04 1.87 2.05 1xn6A17 LYS 138 HB3 -0.10 -0.00 -0.08 -0.04 1.79 1.56 1xn6A17 LYS 138 HG2 -0.11 0.01 -0.18 -0.04 1.46 1.14 1xn6A17 LYS 138 HG3 -0.18 -0.08 0.03 -0.04 1.46 1.19 1xn6A17 LYS 138 HD2 0.30 0.04 0.01 -0.04 1.69 2.00 1xn6A17 LYS 138 HD3 0.07 0.03 -0.04 -0.04 1.68 1.71 1xn6A17 LYS 138 HE2 0.35 -0.06 0.06 -0.04 2.99 3.30 1xn6A17 LYS 138 HE3 0.16 0.03 0.04 -0.04 2.99 3.17 1xn6A17 LYS 139 H -0.17 0.09 -0.54 -0.55 8.42 7.24 1xn6A17 LYS 139 HA -0.11 -0.05 0.28 -0.75 4.32 3.69 1xn6A17 LYS 139 HB2 -0.06 0.21 0.15 -0.04 1.87 2.13 1xn6A17 LYS 139 HB3 -0.06 0.01 0.05 -0.04 1.79 1.74 1xn6A17 LYS 139 HG2 -0.04 -0.07 0.04 -0.04 1.46 1.35 1xn6A17 LYS 139 HG3 -0.04 -0.07 0.03 -0.04 1.46 1.33 1xn6A17 LYS 139 HD2 -0.01 -0.06 0.06 -0.04 1.69 1.64 1xn6A17 LYS 139 HD3 -0.01 0.19 0.15 -0.04 1.68 1.96 1xn6A17 LYS 139 HE2 -0.02 -0.04 0.01 -0.04 2.99 2.90 1xn6A17 LYS 139 HE3 -0.01 -0.05 0.02 -0.04 2.99 2.90 1xn6A17 VAL 140 H -0.25 1.00 -0.16 -0.55 8.24 8.27 1xn6A17 VAL 140 HA -0.13 -0.05 0.38 -0.75 4.13 3.57 1xn6A17 VAL 140 HB -0.46 0.14 0.16 -0.04 2.12 1.92 1xn6A17 VAL 140 HG13 -0.17 -0.04 -0.12 -0.04 0.97 0.60 1xn6A17 VAL 140 HG23 -0.09 -0.04 -0.13 -0.04 0.95 0.66 1xn6A17 VAL 141 H -0.49 0.66 0.04 -0.55 8.24 7.90 1xn6A17 VAL 141 HA -0.26 -0.07 0.29 -0.75 4.13 3.34 1xn6A17 VAL 141 HB -0.72 0.08 0.14 -0.04 2.12 1.58 1xn6A17 VAL 141 HG13 -0.22 -0.04 -0.26 -0.04 0.97 0.41 1xn6A17 VAL 141 HG23 -0.53 -0.03 -0.07 -0.04 0.95 0.28 1xn6A17 GLU 142 H -0.27 0.97 0.03 -0.55 8.60 8.79 1xn6A17 GLU 142 HA -0.09 -0.01 0.37 -0.75 4.29 3.80 1xn6A17 GLU 142 HB2 -0.11 -0.09 0.02 -0.04 2.09 1.86 1xn6A17 GLU 142 HB3 -0.10 0.05 -0.02 -0.04 1.99 1.88 1xn6A17 GLU 142 HG2 -0.05 0.03 -0.04 -0.04 2.34 2.24 1xn6A17 GLU 142 HG3 -0.04 -0.04 0.08 -0.04 2.34 2.30 1xn6A17 GLY 143 H -0.13 0.62 -0.49 -0.55 8.43 7.88 1xn6A17 GLY 143 HA2 -0.06 -0.08 0.20 -0.51 4.01 3.57 1xn6A17 GLY 143 HA3 -0.07 0.04 0.21 -0.51 4.01 3.67