============================================================================= 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 3.027 5.971 5.807 -99.200 -91.000 TRP 24 1.040 6.765 6.035 -8.500 -99.200 -91.000 TRP6 24 1.020 4.696 5.167 -9.193 -99.200 -91.000 TRP 36 1.040 3.940 -2.112 0.713 -99.200 -91.000 TRP6 36 1.020 1.738 -1.347 0.431 -99.200 -91.000 PHE 37 1.000 0.295 -6.814 -3.826 -99.200 -91.000 PHE 42 1.000 4.802 -3.331 -9.672 -99.200 -91.000 HIS 48 0.900 3.988 -6.275 -19.066 -99.200 -91.000 PHE 50 1.000 1.444 -7.385 -11.786 -99.200 -91.000 HIS 51 0.900 1.487 -16.202 -13.654 -99.200 -91.000 PHE 56 1.000 -7.033 -19.774 0.500 -99.200 -91.000 HIS 71 0.900 -2.998 9.010 -8.415 -99.200 -91.000 PHE 74 1.000 -2.483 -2.352 -7.291 -99.200 -91.000 TRP 76 1.040 -4.709 -9.051 -6.194 -99.200 -91.000 TRP6 76 1.020 -4.329 -7.789 -4.251 -99.200 -91.000 TRP 81 1.040 -11.630 -8.430 -4.161 -99.200 -91.000 TRP6 81 1.020 -10.517 -9.854 -2.662 -99.200 -91.000 PHE 85 1.000 -1.260 0.570 -3.177 -99.200 -91.000 PHE 97 1.000 0.337 4.602 1.090 -99.200 -91.000 HIS 101 0.900 -9.680 -3.265 -1.923 -99.200 -91.000 TRP 104 1.040 -15.180 -4.753 -2.877 -99.200 -91.000 TRP6 104 1.020 -15.462 -7.040 -2.428 -99.200 -91.000 HIS 106 0.900 -26.343 -1.080 -5.193 -99.200 -91.000 TRP 129 1.040 -5.720 -3.811 1.948 -99.200 -91.000 TRP6 129 1.020 -3.485 -3.953 1.242 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xn6A4 MET 1 HA -0.00 -0.04 0.20 -0.75 4.52 3.92 1xn6A4 MET 1 HB2 -0.00 -0.02 -0.09 -0.04 2.15 2.00 1xn6A4 MET 1 HB3 -0.00 -0.02 0.04 -0.04 2.03 2.02 1xn6A4 MET 1 HG2 -0.00 -0.07 0.10 -0.04 2.63 2.61 1xn6A4 MET 1 HG3 -0.00 -0.01 -0.03 -0.04 2.56 2.48 1xn6A4 MET 1 HE3 -0.00 -0.00 0.01 -0.04 2.10 2.07 1xn6A4 GLU 2 H 0.00 0.35 0.17 -0.55 8.60 8.57 1xn6A4 GLU 2 HA 0.00 0.05 0.29 -0.75 4.29 3.88 1xn6A4 GLU 2 HB2 -0.00 0.00 -0.49 -0.04 2.09 1.56 1xn6A4 GLU 2 HB3 0.00 -0.09 0.01 -0.04 1.99 1.87 1xn6A4 GLU 2 HG2 0.00 -0.06 0.17 -0.04 2.34 2.41 1xn6A4 GLU 2 HG3 0.00 0.23 0.26 -0.04 2.34 2.78 1xn6A4 GLN 3 H 0.00 0.25 0.10 -0.55 8.47 8.28 1xn6A4 GLN 3 HA 0.00 0.11 0.77 -0.75 4.36 4.49 1xn6A4 GLN 3 HB2 0.01 -0.02 0.01 -0.04 2.15 2.11 1xn6A4 GLN 3 HB3 0.01 0.04 -0.02 -0.04 2.02 2.01 1xn6A4 GLN 3 HG2 0.00 -0.02 -0.06 -0.04 2.40 2.28 1xn6A4 GLN 3 HG3 0.00 0.22 0.00 -0.04 2.39 2.58 1xn6A4 GLN 3 HE21 0.00 0.05 -0.09 -0.04 6.97 6.89 1xn6A4 GLN 3 HE22 0.00 0.00 -0.13 -0.04 7.69 7.52 1xn6A4 GLN 4 H 0.00 0.13 0.11 -0.55 8.47 8.16 1xn6A4 GLN 4 HA 0.01 0.09 0.52 -0.75 4.36 4.22 1xn6A4 GLN 4 HB2 0.00 -0.02 0.15 -0.04 2.15 2.24 1xn6A4 GLN 4 HB3 0.00 0.03 0.01 -0.04 2.02 2.03 1xn6A4 GLN 4 HG2 -0.01 0.02 0.00 -0.04 2.40 2.38 1xn6A4 GLN 4 HG3 -0.00 -0.01 -0.04 -0.04 2.39 2.29 1xn6A4 GLN 4 HE21 -0.01 0.02 -0.04 -0.04 6.97 6.89 1xn6A4 GLN 4 HE22 -0.00 0.02 -0.01 -0.04 7.69 7.65 1xn6A4 ASN 5 H 0.02 0.32 0.26 -0.55 8.53 8.59 1xn6A4 ASN 5 HA 0.07 0.03 0.72 -0.75 4.76 4.83 1xn6A4 ASN 5 HB2 0.07 -0.04 -0.02 -0.04 2.88 2.84 1xn6A4 ASN 5 HB3 0.05 0.04 -0.05 -0.04 2.79 2.80 1xn6A4 ASN 5 HD21 0.01 0.00 0.09 -0.04 7.03 7.09 1xn6A4 ASN 5 HD22 0.02 0.03 0.22 -0.04 7.74 7.97 1xn6A4 THR 6 H 0.24 -0.00 0.16 -0.55 8.28 8.13 1xn6A4 THR 6 HA 0.04 -0.09 0.45 -0.75 4.39 4.04 1xn6A4 THR 6 HB -0.03 0.24 0.11 -0.04 4.32 4.61 1xn6A4 THR 6 HG23 -0.21 -0.02 0.03 -0.04 1.22 0.98 1xn6A4 LEU 7 H -0.01 0.46 0.29 -0.55 8.37 8.56 1xn6A4 LEU 7 HA -0.02 0.11 0.73 -0.75 4.35 4.41 1xn6A4 LEU 7 HB2 0.04 0.11 -0.01 -0.04 1.64 1.74 1xn6A4 LEU 7 HB3 -0.06 0.00 0.11 -0.04 1.64 1.65 1xn6A4 LEU 7 HG 0.01 -0.09 -0.30 -0.04 1.64 1.22 1xn6A4 LEU 7 HD13 -0.02 -0.03 -0.32 -0.04 0.93 0.52 1xn6A4 LEU 7 HD23 -0.14 -0.00 -0.02 -0.04 0.89 0.69 1xn6A4 ASN 8 H -0.06 0.07 0.13 -0.55 8.53 8.12 1xn6A4 ASN 8 HA -0.02 0.29 0.94 -0.75 4.76 5.22 1xn6A4 ASN 8 HB2 -0.05 -0.03 0.00 -0.04 2.88 2.76 1xn6A4 ASN 8 HB3 -0.03 -0.04 0.05 -0.04 2.79 2.73 1xn6A4 ASN 8 HD21 -0.03 -0.01 -0.03 -0.04 7.03 6.92 1xn6A4 ASN 8 HD22 -0.02 0.03 -0.04 -0.04 7.74 7.67 1xn6A4 ASP 9 H -0.02 0.21 0.07 -0.55 8.40 8.12 1xn6A4 ASP 9 HA -0.01 0.25 1.02 -0.75 4.63 5.13 1xn6A4 ASP 9 HB2 -0.01 0.01 0.07 -0.04 2.71 2.73 1xn6A4 ASP 9 HB3 -0.00 0.01 -0.16 -0.04 2.70 2.51 1xn6A4 ILE 10 H -0.09 0.30 0.15 -0.55 8.25 8.07 1xn6A4 ILE 10 HA -0.02 -0.02 0.38 -0.75 4.18 3.77 1xn6A4 ILE 10 HB -0.06 0.03 0.27 -0.04 1.89 2.08 1xn6A4 ILE 10 HG12 -0.04 0.05 0.09 -0.04 1.49 1.55 1xn6A4 ILE 10 HG13 -0.12 -0.08 0.08 -0.04 1.21 1.05 1xn6A4 ILE 10 HG23 0.10 0.02 -0.10 -0.04 0.93 0.92 1xn6A4 ILE 10 HD13 -0.30 0.00 0.08 -0.04 0.88 0.62 1xn6A4 LYS 11 H 0.01 0.05 0.36 -0.55 8.42 8.28 1xn6A4 LYS 11 HA 0.01 0.41 1.00 -0.75 4.32 4.98 1xn6A4 LYS 11 HB2 -0.01 0.05 0.08 -0.04 1.87 1.95 1xn6A4 LYS 11 HB3 0.00 -0.06 0.18 -0.04 1.79 1.88 1xn6A4 LYS 11 HG2 0.01 -0.07 -0.26 -0.04 1.46 1.10 1xn6A4 LYS 11 HG3 -0.01 -0.02 -0.08 -0.04 1.46 1.31 1xn6A4 LYS 11 HD2 -0.00 0.01 -0.00 -0.04 1.69 1.65 1xn6A4 LYS 11 HD3 -0.00 -0.03 -0.05 -0.04 1.68 1.56 1xn6A4 LYS 11 HE2 -0.01 -0.01 -0.06 -0.04 2.99 2.87 1xn6A4 LYS 11 HE3 -0.02 0.00 -0.08 -0.04 2.99 2.85 1xn6A4 GLN 12 H 0.03 0.22 0.14 -0.55 8.47 8.32 1xn6A4 GLN 12 HA 0.07 0.20 0.96 -0.75 4.36 4.83 1xn6A4 GLN 12 HB2 0.19 -0.13 0.23 -0.04 2.15 2.41 1xn6A4 GLN 12 HB3 0.17 0.06 0.03 -0.04 2.02 2.24 1xn6A4 GLN 12 HG2 0.10 0.04 -0.88 -0.04 2.40 1.62 1xn6A4 GLN 12 HG3 0.12 0.08 -0.15 -0.04 2.39 2.40 1xn6A4 GLN 12 HE21 0.21 -0.02 -0.17 -0.04 6.97 6.95 1xn6A4 GLN 12 HE22 0.37 -0.03 -0.17 -0.04 7.69 7.82 1xn6A4 THR 13 H 0.03 0.16 0.02 -0.55 8.28 7.94 1xn6A4 THR 13 HA 0.02 0.30 0.86 -0.75 4.39 4.82 1xn6A4 THR 13 HB 0.00 -0.01 0.13 -0.04 4.32 4.40 1xn6A4 THR 13 HG23 -0.01 -0.00 -0.12 -0.04 1.22 1.05 1xn6A4 ILE 14 H 0.02 0.72 0.44 -0.55 8.25 8.88 1xn6A4 ILE 14 HA -0.14 0.08 0.69 -0.75 4.18 4.06 1xn6A4 ILE 14 HB -0.11 0.08 -0.15 -0.04 1.89 1.66 1xn6A4 ILE 14 HG12 -1.03 0.02 -0.26 -0.04 1.49 0.18 1xn6A4 ILE 14 HG13 -0.31 -0.05 0.10 -0.04 1.21 0.92 1xn6A4 ILE 14 HG23 -0.15 0.06 -0.07 -0.04 0.93 0.73 1xn6A4 ILE 14 HD13 -0.20 0.01 -0.06 -0.04 0.88 0.58 1xn6A4 VAL 15 H -0.26 0.21 0.17 -0.55 8.24 7.82 1xn6A4 VAL 15 HA -0.14 0.22 1.11 -0.75 4.13 4.56 1xn6A4 VAL 15 HB -0.09 -0.00 0.12 -0.04 2.12 2.11 1xn6A4 VAL 15 HG13 -0.02 -0.00 -0.16 -0.04 0.97 0.75 1xn6A4 VAL 15 HG23 -0.04 -0.01 -0.13 -0.04 0.95 0.73 1xn6A4 PHE 16 H 0.03 0.43 0.33 -0.55 8.34 8.58 1xn6A4 PHE 16 HA -0.04 0.21 0.97 -0.75 4.62 5.01 1xn6A4 PHE 16 HB2 -0.05 0.00 0.04 -0.04 3.15 3.11 1xn6A4 PHE 16 HB3 -0.09 0.02 -0.06 -0.04 3.06 2.90 1xn6A4 PHE 16 HD2 -0.13 0.00 -0.02 -0.04 7.28 7.09 1xn6A4 PHE 16 HE2 -0.53 0.01 -0.04 -0.04 7.38 6.78 1xn6A4 PHE 16 HZ -0.29 0.22 -0.01 -0.04 7.32 7.20 1xn6A4 ASN 17 H 0.14 0.17 0.10 -0.55 8.53 8.40 1xn6A4 ASN 17 HA 0.05 0.14 0.67 -0.75 4.76 4.86 1xn6A4 ASN 17 HB2 0.04 -0.04 0.17 -0.04 2.88 3.01 1xn6A4 ASN 17 HB3 0.03 0.02 0.29 -0.04 2.79 3.09 1xn6A4 ASN 17 HD21 0.02 -0.04 0.02 -0.04 7.03 6.99 1xn6A4 ASN 17 HD22 0.02 -0.01 0.01 -0.04 7.74 7.71 1xn6A4 ALA 18 H 0.07 0.39 0.35 -0.55 8.40 8.67 1xn6A4 ALA 18 HA 0.03 0.09 0.47 -0.75 4.34 4.17 1xn6A4 ALA 18 HB3 0.02 -0.01 -0.17 -0.04 1.41 1.21 1xn6A4 SER 19 H 0.04 0.13 0.11 -0.55 8.46 8.20 1xn6A4 SER 19 HA 0.06 0.27 0.66 -0.75 4.49 4.72 1xn6A4 SER 19 HB2 0.05 -0.12 0.06 -0.04 3.95 3.90 1xn6A4 SER 19 HB3 0.04 -0.02 0.11 -0.04 3.93 4.02 1xn6A4 ILE 20 H 0.07 0.20 0.11 -0.55 8.25 8.07 1xn6A4 ILE 20 HA 0.14 0.15 0.29 -0.75 4.18 4.00 1xn6A4 ILE 20 HB 0.07 0.03 -0.07 -0.04 1.89 1.88 1xn6A4 ILE 20 HG12 0.01 0.04 -0.20 -0.04 1.49 1.30 1xn6A4 ILE 20 HG13 0.12 0.04 -0.03 -0.04 1.21 1.30 1xn6A4 ILE 20 HG23 0.03 -0.05 0.03 -0.04 0.93 0.90 1xn6A4 ILE 20 HD13 0.02 -0.01 -0.29 -0.04 0.88 0.55 1xn6A4 GLN 21 H 0.08 0.01 -0.28 -0.55 8.47 7.74 1xn6A4 GLN 21 HA 0.20 0.17 0.37 -0.75 4.36 4.35 1xn6A4 GLN 21 HB2 0.07 -0.06 0.01 -0.04 2.15 2.13 1xn6A4 GLN 21 HB3 0.11 0.08 -0.05 -0.04 2.02 2.12 1xn6A4 GLN 21 HG2 0.04 -0.09 -0.02 -0.04 2.40 2.29 1xn6A4 GLN 21 HG3 0.04 0.05 -0.02 -0.04 2.39 2.42 1xn6A4 GLN 21 HE21 0.05 0.02 -0.06 -0.04 6.97 6.94 1xn6A4 GLN 21 HE22 0.11 0.01 -0.02 -0.04 7.69 7.75 1xn6A4 LYS 22 H 0.09 0.00 -0.33 -0.55 8.42 7.63 1xn6A4 LYS 22 HA 0.06 0.12 0.45 -0.75 4.32 4.20 1xn6A4 LYS 22 HB2 0.04 -0.17 0.13 -0.04 1.87 1.84 1xn6A4 LYS 22 HB3 0.03 0.06 0.08 -0.04 1.79 1.92 1xn6A4 LYS 22 HG2 0.00 0.01 0.03 -0.04 1.46 1.46 1xn6A4 LYS 22 HG3 0.01 -0.02 0.02 -0.04 1.46 1.44 1xn6A4 LYS 22 HD2 -0.02 0.09 0.02 -0.04 1.69 1.74 1xn6A4 LYS 22 HD3 -0.01 -0.07 0.04 -0.04 1.68 1.60 1xn6A4 LYS 22 HE2 -0.05 -0.08 -0.10 -0.04 2.99 2.72 1xn6A4 LYS 22 HE3 -0.07 0.48 0.10 -0.04 2.99 3.46 1xn6A4 VAL 23 H 0.11 0.67 -0.04 -0.55 8.24 8.43 1xn6A4 VAL 23 HA 0.01 0.07 0.25 -0.75 4.13 3.71 1xn6A4 VAL 23 HB 0.21 0.00 -0.05 -0.04 2.12 2.25 1xn6A4 VAL 23 HG13 0.32 0.01 -0.17 -0.04 0.97 1.10 1xn6A4 VAL 23 HG23 0.10 -0.02 -0.17 -0.04 0.95 0.82 1xn6A4 TRP 24 H 0.32 0.32 -0.64 -0.55 7.97 7.42 1xn6A4 TRP 24 HA 0.12 0.09 0.29 -0.75 4.62 4.37 1xn6A4 TRP 24 HB2 0.08 0.07 0.07 -0.04 3.23 3.40 1xn6A4 TRP 24 HB3 0.05 0.02 0.12 -0.04 3.23 3.38 1xn6A4 TRP 24 HD1 0.03 0.01 -0.08 -0.04 7.22 7.13 1xn6A4 TRP 24 HE1 0.03 -0.04 -0.04 -0.04 10.20 10.11 1xn6A4 TRP 24 HE3 0.14 0.03 -0.01 -0.04 7.59 7.71 1xn6A4 TRP 24 HZ2 0.05 -0.06 -0.00 -0.04 7.44 7.39 1xn6A4 TRP 24 HZ3 0.16 -0.06 -0.14 -0.04 7.13 7.05 1xn6A4 TRP 24 HH2 0.09 -0.11 -0.11 -0.04 7.19 7.02 1xn6A4 SER 25 H 0.11 0.41 -0.29 -0.55 8.46 8.14 1xn6A4 SER 25 HA -0.31 -0.01 0.25 -0.75 4.49 3.67 1xn6A4 SER 25 HB2 -0.00 -0.04 0.10 -0.04 3.95 3.96 1xn6A4 SER 25 HB3 -0.00 0.22 0.18 -0.04 3.93 4.28 1xn6A4 VAL 26 H -0.03 0.37 -0.60 -0.55 8.24 7.43 1xn6A4 VAL 26 HA -0.04 -0.03 0.38 -0.75 4.13 3.69 1xn6A4 VAL 26 HB -0.06 0.17 0.02 -0.04 2.12 2.21 1xn6A4 VAL 26 HG13 -0.09 -0.01 -0.09 -0.04 0.97 0.75 1xn6A4 VAL 26 HG23 -0.10 -0.03 -0.23 -0.04 0.95 0.55 1xn6A4 VAL 27 H -0.15 0.45 -0.68 -0.55 8.24 7.31 1xn6A4 VAL 27 HA -0.08 0.11 0.79 -0.75 4.13 4.19 1xn6A4 VAL 27 HB 0.42 -0.09 0.14 -0.04 2.12 2.55 1xn6A4 VAL 27 HG13 0.37 0.05 -0.29 -0.04 0.97 1.07 1xn6A4 VAL 27 HG23 0.30 0.06 0.03 -0.04 0.95 1.30 1xn6A4 SER 28 H -0.52 0.11 -0.27 -0.55 8.46 7.23 1xn6A4 SER 28 HA -0.58 0.03 0.37 -0.75 4.49 3.55 1xn6A4 SER 28 HB2 -0.87 -0.14 0.14 -0.04 3.95 3.04 1xn6A4 SER 28 HB3 -2.66 0.16 -0.12 -0.04 3.93 1.27 1xn6A4 THR 29 H -0.86 0.25 0.06 -0.55 8.28 7.19 1xn6A4 THR 29 HA -0.31 0.14 0.57 -0.75 4.39 4.04 1xn6A4 THR 29 HB -0.20 -0.21 0.08 -0.04 4.32 3.94 1xn6A4 THR 29 HG23 -0.18 0.03 -0.10 -0.04 1.22 0.93 1xn6A4 ALA 30 H -0.16 0.21 0.09 -0.55 8.40 7.99 1xn6A4 ALA 30 HA -0.28 0.11 0.40 -0.75 4.34 3.82 1xn6A4 ALA 30 HB3 -0.01 0.03 -0.20 -0.04 1.41 1.19 1xn6A4 GLU 31 H -0.11 0.07 0.05 -0.55 8.60 8.07 1xn6A4 GLU 31 HA -0.04 0.14 0.39 -0.75 4.29 4.02 1xn6A4 GLU 31 HB2 -0.06 -0.05 0.14 -0.04 2.09 2.08 1xn6A4 GLU 31 HB3 -0.04 0.09 -0.06 -0.04 1.99 1.94 1xn6A4 GLU 31 HG2 -0.02 0.02 0.01 -0.04 2.34 2.32 1xn6A4 GLU 31 HG3 -0.02 0.05 0.01 -0.04 2.34 2.34 1xn6A4 GLY 32 H -0.13 0.02 -0.21 -0.55 8.43 7.56 1xn6A4 GLY 32 HA2 -0.01 0.10 0.28 -0.51 4.01 3.87 1xn6A4 GLY 32 HA3 -0.09 0.13 0.20 -0.51 4.01 3.75 1xn6A4 ILE 33 H -0.32 0.18 -0.47 -0.55 8.25 7.10 1xn6A4 ILE 33 HA -0.60 0.19 0.36 -0.75 4.18 3.37 1xn6A4 ILE 33 HB -0.59 0.11 0.17 -0.04 1.89 1.54 1xn6A4 ILE 33 HG12 -0.68 0.05 0.02 -0.04 1.49 0.84 1xn6A4 ILE 33 HG13 -0.59 -0.10 0.00 -0.04 1.21 0.48 1xn6A4 ILE 33 HG23 -0.82 -0.01 -0.18 -0.04 0.93 -0.11 1xn6A4 ILE 33 HD13 -1.33 -0.03 -0.13 -0.04 0.88 -0.64 1xn6A4 ALA 34 H -0.12 0.64 -0.22 -0.55 8.40 8.15 1xn6A4 ALA 34 HA 0.07 -0.06 0.43 -0.75 4.34 4.03 1xn6A4 ALA 34 HB3 0.01 -0.03 0.15 -0.04 1.41 1.50 1xn6A4 SER 35 H 0.03 0.34 -0.92 -0.55 8.46 7.37 1xn6A4 SER 35 HA 0.09 0.01 0.46 -0.75 4.49 4.29 1xn6A4 SER 35 HB2 0.20 0.25 0.06 -0.04 3.95 4.42 1xn6A4 SER 35 HB3 0.09 -0.10 0.10 -0.04 3.93 3.98 1xn6A4 TRP 36 H 0.07 0.59 -0.64 -0.55 7.97 7.44 1xn6A4 TRP 36 HA 0.09 -0.03 0.32 -0.75 4.62 4.24 1xn6A4 TRP 36 HB2 0.10 -0.16 0.16 -0.04 3.23 3.29 1xn6A4 TRP 36 HB3 0.01 0.19 -0.24 -0.04 3.23 3.15 1xn6A4 TRP 36 HD1 -0.08 0.19 -0.15 -0.04 7.22 7.14 1xn6A4 TRP 36 HE1 -0.18 0.36 -0.05 -0.04 10.20 10.29 1xn6A4 TRP 36 HE3 0.41 -0.03 0.00 -0.04 7.59 7.93 1xn6A4 TRP 36 HZ2 -0.45 0.02 -0.06 -0.04 7.44 6.91 1xn6A4 TRP 36 HZ3 0.29 -0.03 -0.03 -0.04 7.13 7.31 1xn6A4 TRP 36 HH2 -1.23 -0.05 -0.04 -0.04 7.19 5.83 1xn6A4 PHE 37 H 0.13 0.12 -0.07 -0.55 8.34 7.96 1xn6A4 PHE 37 HA 0.06 -0.01 0.41 -0.75 4.62 4.33 1xn6A4 PHE 37 HB2 -0.65 0.27 -0.16 -0.04 3.15 2.57 1xn6A4 PHE 37 HB3 -0.23 -0.09 -0.25 -0.04 3.06 2.45 1xn6A4 PHE 37 HD2 0.05 0.06 -0.10 -0.04 7.28 7.25 1xn6A4 PHE 37 HE2 -0.08 -0.05 -0.12 -0.04 7.38 7.09 1xn6A4 PHE 37 HZ -1.02 -0.03 -0.12 -0.04 7.32 6.11 1xn6A4 MET 38 H 0.20 0.26 0.12 -0.55 8.47 8.50 1xn6A4 MET 38 HA 0.06 0.05 0.37 -0.75 4.52 4.24 1xn6A4 MET 38 HB2 -0.14 -0.06 -0.53 -0.04 2.15 1.38 1xn6A4 MET 38 HB3 0.10 0.06 -0.03 -0.04 2.03 2.13 1xn6A4 MET 38 HG2 0.03 -0.04 0.27 -0.04 2.63 2.85 1xn6A4 MET 38 HG3 -0.03 0.11 0.34 -0.04 2.56 2.94 1xn6A4 MET 38 HE3 -0.08 -0.01 -0.01 -0.04 2.10 1.95 1xn6A4 PRO 39 HA 0.07 0.07 0.66 -0.51 4.44 4.73 1xn6A4 PRO 39 HB2 0.06 -0.02 0.06 -0.04 2.28 2.34 1xn6A4 PRO 39 HB3 0.05 0.03 0.11 -0.04 2.02 2.18 1xn6A4 PRO 39 HG2 0.06 -0.01 0.12 -0.04 2.03 2.16 1xn6A4 PRO 39 HG3 0.04 0.03 0.09 -0.04 2.03 2.15 1xn6A4 PRO 39 HD2 0.07 0.44 0.34 -0.04 3.68 4.49 1xn6A4 PRO 39 HD3 0.05 0.10 0.24 -0.04 3.65 4.00 1xn6A4 ASN 40 H 0.08 0.32 0.31 -0.55 8.53 8.70 1xn6A4 ASN 40 HA 0.14 0.14 0.65 -0.75 4.76 4.94 1xn6A4 ASN 40 HB2 0.25 -0.33 0.18 -0.04 2.88 2.94 1xn6A4 ASN 40 HB3 0.27 0.05 0.15 -0.04 2.79 3.22 1xn6A4 ASN 40 HD21 0.06 -0.12 -0.31 -0.04 7.03 6.62 1xn6A4 ASN 40 HD22 0.00 0.12 -0.02 -0.04 7.74 7.80 1xn6A4 ASP 41 H 0.17 0.21 0.29 -0.55 8.40 8.51 1xn6A4 ASP 41 HA 0.04 0.19 1.00 -0.75 4.63 5.11 1xn6A4 ASP 41 HB2 0.10 -0.03 0.13 -0.04 2.71 2.87 1xn6A4 ASP 41 HB3 0.05 0.13 0.03 -0.04 2.70 2.88 1xn6A4 PHE 42 H 0.10 -0.05 0.10 -0.55 8.34 7.93 1xn6A4 PHE 42 HA -1.02 0.04 0.26 -0.75 4.62 3.15 1xn6A4 PHE 42 HB2 -0.32 0.01 -0.31 -0.04 3.15 2.49 1xn6A4 PHE 42 HB3 -0.29 0.12 -0.28 -0.04 3.06 2.56 1xn6A4 PHE 42 HD2 -0.50 0.01 -0.22 -0.04 7.28 6.52 1xn6A4 PHE 42 HE2 -0.49 0.06 -0.28 -0.04 7.38 6.64 1xn6A4 PHE 42 HZ -0.37 0.07 -0.17 -0.04 7.32 6.81 1xn6A4 VAL 43 H -2.39 0.22 0.01 -0.55 8.24 5.53 1xn6A4 VAL 43 HA -0.45 0.08 0.45 -0.75 4.13 3.46 1xn6A4 VAL 43 HB -0.33 0.20 -0.14 -0.04 2.12 1.81 1xn6A4 VAL 43 HG13 -0.40 -0.01 -0.24 -0.04 0.97 0.28 1xn6A4 VAL 43 HG23 -0.82 -0.02 -0.17 -0.04 0.95 -0.10 1xn6A4 LEU 44 H -0.30 0.20 0.02 -0.55 8.37 7.75 1xn6A4 LEU 44 HA -0.27 0.17 0.77 -0.75 4.35 4.26 1xn6A4 LEU 44 HB2 -0.01 0.03 0.06 -0.04 1.64 1.67 1xn6A4 LEU 44 HB3 -0.03 0.00 0.23 -0.04 1.64 1.79 1xn6A4 LEU 44 HG 0.12 -0.04 -0.01 -0.04 1.64 1.66 1xn6A4 LEU 44 HD13 0.15 0.00 -0.02 -0.04 0.93 1.02 1xn6A4 LEU 44 HD23 0.18 0.02 0.04 -0.04 0.89 1.10 1xn6A4 GLU 45 H -0.21 0.47 -0.07 -0.55 8.60 8.24 1xn6A4 GLU 45 HA -0.03 0.13 0.67 -0.75 4.29 4.31 1xn6A4 GLU 45 HB2 -0.27 -0.04 -0.18 -0.04 2.09 1.56 1xn6A4 GLU 45 HB3 0.08 0.10 -0.08 -0.04 1.99 2.06 1xn6A4 GLU 45 HG2 -0.04 0.01 0.08 -0.04 2.34 2.34 1xn6A4 GLU 45 HG3 -0.18 0.09 -0.46 -0.04 2.34 1.75 1xn6A4 VAL 46 H 0.03 0.16 0.09 -0.55 8.24 7.97 1xn6A4 VAL 46 HA 0.05 0.06 0.43 -0.75 4.13 3.92 1xn6A4 VAL 46 HB 0.03 -0.00 0.12 -0.04 2.12 2.23 1xn6A4 VAL 46 HG13 0.03 0.02 -0.06 -0.04 0.97 0.91 1xn6A4 VAL 46 HG23 0.04 -0.01 -0.02 -0.04 0.95 0.92 1xn6A4 GLY 47 H 0.05 0.31 0.06 -0.55 8.43 8.30 1xn6A4 GLY 47 HA2 0.02 0.14 0.32 -0.51 4.01 3.98 1xn6A4 GLY 47 HA3 0.01 0.02 0.37 -0.51 4.01 3.90 1xn6A4 HIS 48 H 0.12 0.21 -0.56 -0.55 8.41 7.64 1xn6A4 HIS 48 HA 0.01 0.17 0.81 -0.75 4.63 4.86 1xn6A4 HIS 48 HB2 -0.02 -0.01 -0.33 -0.04 3.26 2.87 1xn6A4 HIS 48 HB3 -0.04 -0.02 -0.04 -0.04 3.20 3.06 1xn6A4 HIS 48 HD2 0.05 0.04 -0.43 -0.04 6.97 6.58 1xn6A4 HIS 48 HE1 -0.01 -0.02 -0.04 -0.04 7.75 7.64 1xn6A4 GLU 49 H -0.09 0.20 0.14 -0.55 8.60 8.30 1xn6A4 GLU 49 HA -0.04 0.23 1.01 -0.75 4.29 4.74 1xn6A4 GLU 49 HB2 -0.20 0.05 -0.00 -0.04 2.09 1.90 1xn6A4 GLU 49 HB3 -0.11 -0.07 -0.02 -0.04 1.99 1.75 1xn6A4 GLU 49 HG2 -0.10 0.03 0.06 -0.04 2.34 2.29 1xn6A4 GLU 49 HG3 -0.12 -0.04 0.17 -0.04 2.34 2.31 1xn6A4 PHE 50 H -0.77 0.52 0.37 -0.55 8.34 7.91 1xn6A4 PHE 50 HA 0.01 0.23 0.88 -0.75 4.62 4.98 1xn6A4 PHE 50 HB2 0.02 -0.09 0.10 -0.04 3.15 3.14 1xn6A4 PHE 50 HB3 -0.02 0.10 -0.18 -0.04 3.06 2.92 1xn6A4 PHE 50 HD2 -0.03 0.04 -0.14 -0.04 7.28 7.12 1xn6A4 PHE 50 HE2 -0.13 0.00 -0.09 -0.04 7.38 7.11 1xn6A4 PHE 50 HZ -0.27 0.03 -0.14 -0.04 7.32 6.90 1xn6A4 HIS 51 H 0.30 0.17 0.18 -0.55 8.41 8.51 1xn6A4 HIS 51 HA 0.03 0.17 1.01 -0.75 4.63 5.09 1xn6A4 HIS 51 HB2 0.08 -0.03 0.08 -0.04 3.26 3.35 1xn6A4 HIS 51 HB3 0.07 0.05 -0.06 -0.04 3.20 3.22 1xn6A4 HIS 51 HD2 0.03 0.02 0.02 -0.04 6.97 6.99 1xn6A4 HIS 51 HE1 0.01 0.00 -0.04 -0.04 7.75 7.67 1xn6A4 VAL 52 H 0.22 0.23 0.07 -0.55 8.24 8.21 1xn6A4 VAL 52 HA 0.22 0.14 0.97 -0.75 4.13 4.71 1xn6A4 VAL 52 HB 0.25 0.37 0.01 -0.04 2.12 2.71 1xn6A4 VAL 52 HG13 0.31 0.04 -0.14 -0.04 0.97 1.14 1xn6A4 VAL 52 HG23 0.30 -0.04 -0.30 -0.04 0.95 0.86 1xn6A4 GLN 53 H 0.14 0.70 0.29 -0.55 8.47 9.06 1xn6A4 GLN 53 HA 0.09 0.11 1.04 -0.75 4.36 4.84 1xn6A4 GLN 53 HB2 0.07 0.09 0.17 -0.04 2.15 2.44 1xn6A4 GLN 53 HB3 0.05 0.00 -0.01 -0.04 2.02 2.03 1xn6A4 GLN 53 HG2 0.06 0.01 -0.23 -0.04 2.40 2.20 1xn6A4 GLN 53 HG3 0.06 -0.01 -0.13 -0.04 2.39 2.27 1xn6A4 GLN 53 HE21 0.03 -0.01 -0.07 -0.04 6.97 6.89 1xn6A4 GLN 53 HE22 0.02 -0.01 -0.05 -0.04 7.69 7.60 1xn6A4 SER 54 H 0.07 0.23 0.20 -0.55 8.46 8.42 1xn6A4 SER 54 HA 0.05 0.27 0.99 -0.75 4.49 5.05 1xn6A4 SER 54 HB2 0.03 0.06 0.07 -0.04 3.95 4.07 1xn6A4 SER 54 HB3 0.07 0.01 -0.02 -0.04 3.93 3.95 1xn6A4 PRO 55 HA 0.01 0.11 0.48 -0.51 4.44 4.53 1xn6A4 PRO 55 HB2 0.01 0.03 0.25 -0.04 2.28 2.53 1xn6A4 PRO 55 HB3 0.01 0.02 0.12 -0.04 2.02 2.12 1xn6A4 PRO 55 HG2 0.06 0.03 0.09 -0.04 2.03 2.17 1xn6A4 PRO 55 HG3 0.02 0.05 0.09 -0.04 2.03 2.16 1xn6A4 PRO 55 HD2 0.05 0.11 0.14 -0.04 3.68 3.95 1xn6A4 PRO 55 HD3 0.03 0.18 0.23 -0.04 3.65 4.06 1xn6A4 PHE 56 H 0.10 0.60 -0.40 -0.55 8.34 8.09 1xn6A4 PHE 56 HA -0.01 0.07 0.49 -0.75 4.62 4.41 1xn6A4 PHE 56 HB2 -0.03 -0.06 -0.50 -0.04 3.15 2.52 1xn6A4 PHE 56 HB3 -0.04 -0.00 -0.03 -0.04 3.06 2.94 1xn6A4 PHE 56 HD2 -0.02 0.01 -0.07 -0.04 7.28 7.16 1xn6A4 PHE 56 HE2 -0.01 -0.03 0.00 -0.04 7.38 7.31 1xn6A4 PHE 56 HZ -0.00 -0.03 0.01 -0.04 7.32 7.25 1xn6A4 GLY 57 H 0.15 0.22 0.10 -0.55 8.43 8.36 1xn6A4 GLY 57 HA2 0.07 0.14 0.63 -0.51 4.01 4.33 1xn6A4 GLY 57 HA3 0.08 0.07 0.28 -0.51 4.01 3.93 1xn6A4 PRO 58 HA 0.09 0.12 0.67 -0.51 4.44 4.81 1xn6A4 PRO 58 HB2 0.12 -0.00 0.08 -0.04 2.28 2.44 1xn6A4 PRO 58 HB3 0.07 0.02 0.13 -0.04 2.02 2.20 1xn6A4 PRO 58 HG2 0.04 0.02 0.16 -0.04 2.03 2.21 1xn6A4 PRO 58 HG3 0.03 0.03 0.12 -0.04 2.03 2.17 1xn6A4 PRO 58 HD2 0.03 0.11 0.22 -0.04 3.68 4.00 1xn6A4 PRO 58 HD3 0.04 0.14 0.24 -0.04 3.65 4.03 1xn6A4 SER 59 H 0.11 0.29 0.15 -0.55 8.46 8.46 1xn6A4 SER 59 HA 0.02 0.18 0.89 -0.75 4.49 4.82 1xn6A4 SER 59 HB2 0.05 -0.03 0.03 -0.04 3.95 3.96 1xn6A4 SER 59 HB3 0.11 0.03 -0.03 -0.04 3.93 4.00 1xn6A4 PRO 60 HA -0.08 0.00 0.55 -0.51 4.44 4.40 1xn6A4 PRO 60 HB2 -0.30 0.02 0.13 -0.04 2.28 2.09 1xn6A4 PRO 60 HB3 -0.38 0.08 0.27 -0.04 2.02 1.95 1xn6A4 PRO 60 HG2 -0.13 -0.05 -0.00 -0.04 2.03 1.80 1xn6A4 PRO 60 HG3 -0.18 0.05 0.02 -0.04 2.03 1.87 1xn6A4 PRO 60 HD2 -0.03 0.01 0.04 -0.04 3.68 3.66 1xn6A4 PRO 60 HD3 0.01 0.24 -0.17 -0.04 3.65 3.70 1xn6A4 CYS 61 H -0.80 0.34 0.24 -0.55 8.50 7.73 1xn6A4 CYS 61 HA -0.25 0.09 0.83 -0.75 4.58 4.49 1xn6A4 CYS 61 HB2 -0.81 -0.09 -0.06 -0.04 2.97 1.96 1xn6A4 CYS 61 HB3 -0.34 0.00 -0.01 -0.04 2.97 2.58 1xn6A4 LYS 62 H -0.12 0.39 0.14 -0.55 8.42 8.27 1xn6A4 LYS 62 HA -0.03 0.24 0.79 -0.75 4.32 4.56 1xn6A4 LYS 62 HB2 -0.12 -0.01 -0.24 -0.04 1.87 1.46 1xn6A4 LYS 62 HB3 -0.05 -0.05 -0.02 -0.04 1.79 1.63 1xn6A4 LYS 62 HG2 0.02 0.05 -0.34 -0.04 1.46 1.16 1xn6A4 LYS 62 HG3 -0.04 0.01 -0.27 -0.04 1.46 1.12 1xn6A4 LYS 62 HD2 -0.01 -0.03 -0.16 -0.04 1.69 1.46 1xn6A4 LYS 62 HD3 -0.01 0.01 -0.06 -0.04 1.68 1.59 1xn6A4 LYS 62 HE2 -0.03 0.03 -0.04 -0.04 2.99 2.90 1xn6A4 LYS 62 HE3 -0.05 -0.01 -0.08 -0.04 2.99 2.80 1xn6A4 VAL 63 H 0.19 0.37 0.11 -0.55 8.24 8.36 1xn6A4 VAL 63 HA 0.18 0.05 0.70 -0.75 4.13 4.31 1xn6A4 VAL 63 HB 0.06 0.10 0.26 -0.04 2.12 2.50 1xn6A4 VAL 63 HG13 0.08 0.01 -0.05 -0.04 0.97 0.97 1xn6A4 VAL 63 HG23 -0.05 0.01 0.12 -0.04 0.95 0.99 1xn6A4 LEU 64 H 0.10 0.65 0.37 -0.55 8.37 8.95 1xn6A4 LEU 64 HA 0.03 0.17 0.95 -0.75 4.35 4.75 1xn6A4 LEU 64 HB2 0.02 -0.06 -0.05 -0.04 1.64 1.51 1xn6A4 LEU 64 HB3 0.01 0.01 -0.03 -0.04 1.64 1.59 1xn6A4 LEU 64 HG 0.02 -0.06 -0.16 -0.04 1.64 1.40 1xn6A4 LEU 64 HD13 -0.03 0.00 -0.17 -0.04 0.93 0.70 1xn6A4 LEU 64 HD23 0.01 0.04 -0.16 -0.04 0.89 0.74 1xn6A4 GLU 65 H 0.08 0.26 0.31 -0.55 8.60 8.70 1xn6A4 GLU 65 HA 0.05 0.22 0.97 -0.75 4.29 4.78 1xn6A4 GLU 65 HB2 0.05 -0.02 -0.11 -0.04 2.09 1.96 1xn6A4 GLU 65 HB3 0.09 -0.03 -0.05 -0.04 1.99 1.96 1xn6A4 GLU 65 HG2 0.04 0.01 -0.06 -0.04 2.34 2.30 1xn6A4 GLU 65 HG3 0.04 0.04 0.00 -0.04 2.34 2.39 1xn6A4 ILE 66 H 0.06 0.26 0.16 -0.55 8.25 8.17 1xn6A4 ILE 66 HA 0.18 0.17 1.04 -0.75 4.18 4.81 1xn6A4 ILE 66 HB 0.07 -0.02 0.04 -0.04 1.89 1.93 1xn6A4 ILE 66 HG12 0.15 0.08 -0.09 -0.04 1.49 1.59 1xn6A4 ILE 66 HG13 0.09 -0.07 -0.58 -0.04 1.21 0.61 1xn6A4 ILE 66 HG23 0.14 -0.00 -0.12 -0.04 0.93 0.91 1xn6A4 ILE 66 HD13 0.03 0.02 -0.47 -0.04 0.88 0.41 1xn6A4 ASP 67 H 0.07 0.28 0.05 -0.55 8.40 8.26 1xn6A4 ASP 67 HA -0.13 0.07 0.58 -0.75 4.63 4.40 1xn6A4 ASP 67 HB2 -0.10 0.09 -0.07 -0.04 2.71 2.58 1xn6A4 ASP 67 HB3 -0.27 -0.12 0.06 -0.04 2.70 2.32 1xn6A4 GLU 68 H -0.30 0.12 0.03 -0.55 8.60 7.91 1xn6A4 GLU 68 HA -3.31 0.09 0.31 -0.75 4.29 0.62 1xn6A4 GLU 68 HB2 -0.22 0.04 0.07 -0.04 2.09 1.94 1xn6A4 GLU 68 HB3 -0.27 -0.02 0.12 -0.04 1.99 1.78 1xn6A4 GLU 68 HG2 -0.42 0.02 -0.25 -0.04 2.34 1.66 1xn6A4 GLU 68 HG3 -1.13 -0.02 -0.25 -0.04 2.34 0.90 1xn6A4 PRO 69 HA -0.30 0.07 0.44 -0.51 4.44 4.14 1xn6A4 PRO 69 HB2 -0.16 0.04 0.20 -0.04 2.28 2.32 1xn6A4 PRO 69 HB3 -0.16 -0.00 0.08 -0.04 2.02 1.89 1xn6A4 PRO 69 HG2 -0.16 0.05 0.01 -0.04 2.03 1.89 1xn6A4 PRO 69 HG3 -0.14 0.03 0.03 -0.04 2.03 1.90 1xn6A4 PRO 69 HD2 -0.29 -0.03 -0.26 -0.04 3.68 3.06 1xn6A4 PRO 69 HD3 -0.29 0.06 0.07 -0.04 3.65 3.45 1xn6A4 ASN 70 H -0.43 0.68 -0.38 -0.55 8.53 7.85 1xn6A4 ASN 70 HA -0.20 -0.01 0.41 -0.75 4.76 4.20 1xn6A4 ASN 70 HB2 -0.33 0.02 -0.45 -0.04 2.88 2.08 1xn6A4 ASN 70 HB3 -0.74 -0.04 0.05 -0.04 2.79 2.02 1xn6A4 ASN 70 HD21 -0.17 0.15 0.24 -0.04 7.03 7.22 1xn6A4 ASN 70 HD22 -0.11 -0.10 0.11 -0.04 7.74 7.59 1xn6A4 HIS 71 H -0.37 0.63 0.27 -0.55 8.41 8.40 1xn6A4 HIS 71 HA 0.15 0.10 0.40 -0.75 4.63 4.53 1xn6A4 HIS 71 HB2 0.13 0.12 0.24 -0.04 3.26 3.72 1xn6A4 HIS 71 HB3 0.08 0.08 0.51 -0.04 3.20 3.83 1xn6A4 HIS 71 HD2 0.02 -0.04 -0.45 -0.04 6.97 6.46 1xn6A4 HIS 71 HE1 -0.01 -0.00 -0.07 -0.04 7.75 7.62 1xn6A4 LEU 72 H 0.41 0.43 0.28 -0.55 8.37 8.95 1xn6A4 LEU 72 HA 0.26 0.06 0.59 -0.75 4.35 4.51 1xn6A4 LEU 72 HB2 0.38 -0.04 0.33 -0.04 1.64 2.26 1xn6A4 LEU 72 HB3 0.80 -0.01 -0.23 -0.04 1.64 2.16 1xn6A4 LEU 72 HG 0.31 0.04 -0.25 -0.04 1.64 1.71 1xn6A4 LEU 72 HD13 0.23 -0.02 -0.00 -0.04 0.93 1.10 1xn6A4 LEU 72 HD23 0.33 0.00 -0.01 -0.04 0.89 1.17 1xn6A4 SER 73 H 0.17 0.57 0.43 -0.55 8.46 9.07 1xn6A4 SER 73 HA -0.04 0.30 1.15 -0.75 4.49 5.15 1xn6A4 SER 73 HB2 -0.03 -0.04 -0.01 -0.04 3.95 3.82 1xn6A4 SER 73 HB3 -0.11 0.08 0.05 -0.04 3.93 3.91 1xn6A4 PHE 74 H -0.50 0.55 0.36 -0.55 8.34 8.19 1xn6A4 PHE 74 HA -0.02 -0.03 0.84 -0.75 4.62 4.65 1xn6A4 PHE 74 HB2 -0.04 0.04 -0.05 -0.04 3.15 3.07 1xn6A4 PHE 74 HB3 -0.01 0.01 -0.13 -0.04 3.06 2.89 1xn6A4 PHE 74 HD2 -0.22 -0.03 -0.23 -0.04 7.28 6.75 1xn6A4 PHE 74 HE2 -0.72 -0.03 -0.10 -0.04 7.38 6.48 1xn6A4 PHE 74 HZ -0.35 -0.01 -0.12 -0.04 7.32 6.80 1xn6A4 SER 75 H 0.08 0.68 0.32 -0.55 8.46 8.99 1xn6A4 SER 75 HA -0.02 0.22 1.09 -0.75 4.49 5.02 1xn6A4 SER 75 HB2 0.01 -0.02 0.06 -0.04 3.95 3.96 1xn6A4 SER 75 HB3 -0.01 -0.02 -0.00 -0.04 3.93 3.86 1xn6A4 TRP 76 H 0.17 0.29 0.29 -0.55 7.97 8.18 1xn6A4 TRP 76 HA 0.02 0.21 1.09 -0.75 4.62 5.19 1xn6A4 TRP 76 HB2 0.10 0.18 0.11 -0.04 3.23 3.58 1xn6A4 TRP 76 HB3 -0.13 -0.21 0.15 -0.04 3.23 3.00 1xn6A4 TRP 76 HD1 -0.03 0.18 -0.01 -0.04 7.22 7.31 1xn6A4 TRP 76 HE1 0.04 0.07 -0.10 -0.04 10.20 10.18 1xn6A4 TRP 76 HE3 0.30 -0.06 -0.18 -0.04 7.59 7.62 1xn6A4 TRP 76 HZ2 -0.54 0.05 -0.09 -0.04 7.44 6.82 1xn6A4 TRP 76 HZ3 0.62 -0.02 -0.11 -0.04 7.13 7.57 1xn6A4 TRP 76 HH2 0.23 0.03 -0.06 -0.04 7.19 7.35 1xn6A4 ASP 77 H 0.14 0.62 0.17 -0.55 8.40 8.79 1xn6A4 ASP 77 HA -0.05 0.02 0.45 -0.75 4.63 4.30 1xn6A4 ASP 77 HB2 -0.03 0.23 -0.04 -0.04 2.71 2.83 1xn6A4 ASP 77 HB3 -0.06 -0.05 0.08 -0.04 2.70 2.63 1xn6A4 THR 78 H -0.09 0.11 0.13 -0.55 8.28 7.88 1xn6A4 THR 78 HA -0.14 -0.00 0.32 -0.75 4.39 3.81 1xn6A4 THR 78 HB -0.12 0.11 0.01 -0.04 4.32 4.28 1xn6A4 THR 78 HG23 -0.09 0.01 0.08 -0.04 1.22 1.18 1xn6A4 ASP 79 H -0.27 -0.04 -0.61 -0.55 8.40 6.94 1xn6A4 ASP 79 HA -0.67 0.07 0.53 -0.75 4.63 3.81 1xn6A4 ASP 79 HB2 -0.61 0.06 -0.14 -0.04 2.71 1.98 1xn6A4 ASP 79 HB3 -1.91 -0.10 -0.05 -0.04 2.70 0.60 1xn6A4 GLY 80 H -0.36 0.47 0.22 -0.55 8.43 8.22 1xn6A4 GLY 80 HA2 -0.14 0.03 0.35 -0.51 4.01 3.74 1xn6A4 GLY 80 HA3 -0.25 0.13 0.91 -0.51 4.01 4.29 1xn6A4 TRP 81 H -0.02 0.13 0.28 -0.55 7.97 7.82 1xn6A4 TRP 81 HA -0.18 0.24 1.02 -0.75 4.62 4.95 1xn6A4 TRP 81 HB2 0.15 -0.01 0.02 -0.04 3.23 3.35 1xn6A4 TRP 81 HB3 0.19 0.08 -0.00 -0.04 3.23 3.46 1xn6A4 TRP 81 HD1 -0.88 0.26 -0.48 -0.04 7.22 6.08 1xn6A4 TRP 81 HE1 -0.65 -0.06 -0.13 -0.04 10.20 9.32 1xn6A4 TRP 81 HE3 -0.36 0.02 -0.08 -0.04 7.59 7.13 1xn6A4 TRP 81 HZ2 0.12 -0.01 -0.03 -0.04 7.44 7.48 1xn6A4 TRP 81 HZ3 -0.35 0.04 -0.06 -0.04 7.13 6.72 1xn6A4 TRP 81 HH2 -0.09 0.05 -0.04 -0.04 7.19 7.06 1xn6A4 VAL 82 H 0.24 0.83 0.40 -0.55 8.24 9.17 1xn6A4 VAL 82 HA -0.05 0.21 1.17 -0.75 4.13 4.71 1xn6A4 VAL 82 HB 0.03 -0.02 -0.10 -0.04 2.12 2.00 1xn6A4 VAL 82 HG13 -0.12 -0.00 -0.18 -0.04 0.97 0.62 1xn6A4 VAL 82 HG23 -0.02 -0.01 -0.11 -0.04 0.95 0.78 1xn6A4 VAL 83 H -0.73 0.53 0.31 -0.55 8.24 7.80 1xn6A4 VAL 83 HA -0.27 0.19 1.16 -0.75 4.13 4.45 1xn6A4 VAL 83 HB -0.87 -0.00 0.05 -0.04 2.12 1.25 1xn6A4 VAL 83 HG13 -0.25 0.01 -0.16 -0.04 0.97 0.52 1xn6A4 VAL 83 HG23 0.13 0.02 -0.34 -0.04 0.95 0.72 1xn6A4 SER 84 H -0.37 1.02 0.43 -0.55 8.46 9.00 1xn6A4 SER 84 HA -0.53 0.19 1.11 -0.75 4.49 4.50 1xn6A4 SER 84 HB2 -0.26 -0.10 -0.08 -0.04 3.95 3.47 1xn6A4 SER 84 HB3 -0.22 -0.04 0.06 -0.04 3.93 3.69 1xn6A4 PHE 85 H -0.15 0.34 0.27 -0.55 8.34 8.25 1xn6A4 PHE 85 HA -0.18 0.18 1.19 -0.75 4.62 5.06 1xn6A4 PHE 85 HB2 0.20 0.01 0.22 -0.04 3.15 3.54 1xn6A4 PHE 85 HB3 -0.12 0.05 0.02 -0.04 3.06 2.98 1xn6A4 PHE 85 HD2 0.14 0.02 -0.05 -0.04 7.28 7.35 1xn6A4 PHE 85 HE2 -0.10 -0.00 -0.10 -0.04 7.38 7.13 1xn6A4 PHE 85 HZ 0.16 0.02 -0.09 -0.04 7.32 7.38 1xn6A4 ASP 86 H -0.10 0.76 0.40 -0.55 8.40 8.92 1xn6A4 ASP 86 HA 0.07 0.09 0.67 -0.75 4.63 4.70 1xn6A4 ASP 86 HB2 -0.17 -0.04 0.06 -0.04 2.71 2.52 1xn6A4 ASP 86 HB3 -0.08 0.04 0.18 -0.04 2.70 2.80 1xn6A4 LEU 87 H 0.23 0.34 0.33 -0.55 8.37 8.73 1xn6A4 LEU 87 HA 0.13 0.29 0.96 -0.75 4.35 4.97 1xn6A4 LEU 87 HB2 0.15 0.30 0.15 -0.04 1.64 2.20 1xn6A4 LEU 87 HB3 0.15 -0.17 0.02 -0.04 1.64 1.59 1xn6A4 LEU 87 HG 0.27 0.11 -0.10 -0.04 1.64 1.88 1xn6A4 LEU 87 HD13 0.41 0.02 -0.19 -0.04 0.93 1.12 1xn6A4 LEU 87 HD23 0.35 -0.02 -0.21 -0.04 0.89 0.98 1xn6A4 LYS 88 H 0.09 0.39 0.28 -0.55 8.42 8.63 1xn6A4 LYS 88 HA 0.04 0.18 0.96 -0.75 4.32 4.74 1xn6A4 LYS 88 HB2 0.04 0.05 -0.14 -0.04 1.87 1.78 1xn6A4 LYS 88 HB3 0.04 -0.09 0.09 -0.04 1.79 1.78 1xn6A4 LYS 88 HG2 0.02 0.01 0.02 -0.04 1.46 1.47 1xn6A4 LYS 88 HG3 0.02 0.02 0.03 -0.04 1.46 1.49 1xn6A4 LYS 88 HD2 0.02 -0.10 -0.15 -0.04 1.69 1.42 1xn6A4 LYS 88 HD3 0.01 0.08 -0.11 -0.04 1.68 1.63 1xn6A4 LYS 88 HE2 0.02 -0.00 -0.06 -0.04 2.99 2.90 1xn6A4 LYS 88 HE3 0.01 -0.01 -0.06 -0.04 2.99 2.88 1xn6A4 ASP 89 H 0.02 0.23 0.16 -0.55 8.40 8.25 1xn6A4 ASP 89 HA 0.04 0.01 0.75 -0.75 4.63 4.68 1xn6A4 ASP 89 HB2 0.01 -0.04 0.12 -0.04 2.71 2.75 1xn6A4 ASP 89 HB3 0.00 0.06 0.21 -0.04 2.70 2.93 1xn6A4 LEU 90 H 0.03 0.28 0.42 -0.55 8.37 8.55 1xn6A4 LEU 90 HA 0.01 0.19 0.89 -0.75 4.35 4.70 1xn6A4 LEU 90 HB2 0.02 0.09 -0.07 -0.04 1.64 1.64 1xn6A4 LEU 90 HB3 0.01 0.01 -0.03 -0.04 1.64 1.59 1xn6A4 LEU 90 HG 0.03 -0.03 -0.14 -0.04 1.64 1.46 1xn6A4 LEU 90 HD13 0.02 0.00 -0.20 -0.04 0.93 0.71 1xn6A4 LEU 90 HD23 0.01 0.02 -0.16 -0.04 0.89 0.73 1xn6A4 GLY 91 H 0.03 0.37 0.35 -0.55 8.43 8.63 1xn6A4 GLY 91 HA2 0.02 -0.04 0.38 -0.51 4.01 3.85 1xn6A4 GLY 91 HA3 0.01 0.27 0.91 -0.51 4.01 4.69 1xn6A4 ASP 92 H 0.01 0.18 0.17 -0.55 8.40 8.21 1xn6A4 ASP 92 HA 0.01 0.04 0.33 -0.75 4.63 4.26 1xn6A4 ASP 92 HB2 0.01 0.11 -0.39 -0.04 2.71 2.39 1xn6A4 ASP 92 HB3 0.01 0.05 0.19 -0.04 2.70 2.92 1xn6A4 ASN 93 H 0.02 -0.09 -0.46 -0.55 8.53 7.45 1xn6A4 ASN 93 HA 0.03 -0.11 0.11 -0.75 4.76 4.02 1xn6A4 ASN 93 HB2 0.02 0.05 -0.52 -0.04 2.88 2.39 1xn6A4 ASN 93 HB3 0.02 0.07 0.17 -0.04 2.79 3.01 1xn6A4 ASN 93 HD21 0.01 -0.06 -0.12 -0.04 7.03 6.82 1xn6A4 ASN 93 HD22 0.01 0.01 -0.04 -0.04 7.74 7.68 1xn6A4 LYS 94 H 0.03 0.32 -0.14 -0.55 8.42 8.08 1xn6A4 LYS 94 HA 0.05 0.18 1.23 -0.75 4.32 5.03 1xn6A4 LYS 94 HB2 0.02 0.17 0.03 -0.04 1.87 2.05 1xn6A4 LYS 94 HB3 0.03 -0.11 0.00 -0.04 1.79 1.67 1xn6A4 LYS 94 HG2 0.04 0.13 -0.00 -0.04 1.46 1.58 1xn6A4 LYS 94 HG3 0.03 0.09 -0.26 -0.04 1.46 1.27 1xn6A4 LYS 94 HD2 0.01 -0.02 -0.09 -0.04 1.69 1.55 1xn6A4 LYS 94 HD3 0.01 -0.06 -0.11 -0.04 1.68 1.48 1xn6A4 LYS 94 HE2 0.02 0.01 -0.09 -0.04 2.99 2.89 1xn6A4 LYS 94 HE3 0.01 -0.03 -0.07 -0.04 2.99 2.85 1xn6A4 THR 95 H 0.08 0.45 0.36 -0.55 8.28 8.62 1xn6A4 THR 95 HA 0.07 0.03 0.91 -0.75 4.39 4.64 1xn6A4 THR 95 HB 0.13 0.03 -0.32 -0.04 4.32 4.12 1xn6A4 THR 95 HG23 0.14 0.01 -0.16 -0.04 1.22 1.17 1xn6A4 GLU 96 H 0.07 0.47 0.30 -0.55 8.60 8.89 1xn6A4 GLU 96 HA 0.04 0.16 0.78 -0.75 4.29 4.51 1xn6A4 GLU 96 HB2 0.03 -0.02 0.07 -0.04 2.09 2.13 1xn6A4 GLU 96 HB3 0.04 -0.05 0.06 -0.04 1.99 2.00 1xn6A4 GLU 96 HG2 0.01 0.11 -0.09 -0.04 2.34 2.32 1xn6A4 GLU 96 HG3 0.00 -0.02 -0.09 -0.04 2.34 2.19 1xn6A4 PHE 97 H 0.13 0.88 0.50 -0.55 8.34 9.30 1xn6A4 PHE 97 HA 0.12 0.26 1.00 -0.75 4.62 5.24 1xn6A4 PHE 97 HB2 0.28 -0.05 0.02 -0.04 3.15 3.35 1xn6A4 PHE 97 HB3 0.04 0.04 0.23 -0.04 3.06 3.33 1xn6A4 PHE 97 HD2 0.12 -0.00 -0.09 -0.04 7.28 7.27 1xn6A4 PHE 97 HE2 -0.04 0.01 -0.07 -0.04 7.38 7.24 1xn6A4 PHE 97 HZ -0.41 0.00 -0.06 -0.04 7.32 6.81 1xn6A4 THR 98 H -0.28 0.54 0.17 -0.55 8.28 8.16 1xn6A4 THR 98 HA -0.06 0.39 0.86 -0.75 4.39 4.83 1xn6A4 THR 98 HB -0.06 -0.03 0.04 -0.04 4.32 4.22 1xn6A4 THR 98 HG23 -0.04 -0.03 -0.19 -0.04 1.22 0.92 1xn6A4 LEU 99 H -0.03 0.40 0.20 -0.55 8.37 8.39 1xn6A4 LEU 99 HA 0.08 0.14 0.91 -0.75 4.35 4.73 1xn6A4 LEU 99 HB2 0.22 0.03 0.06 -0.04 1.64 1.90 1xn6A4 LEU 99 HB3 0.15 -0.03 0.17 -0.04 1.64 1.89 1xn6A4 LEU 99 HG 0.36 0.02 -0.12 -0.04 1.64 1.86 1xn6A4 LEU 99 HD13 -0.00 0.01 -0.05 -0.04 0.93 0.84 1xn6A4 LEU 99 HD23 -0.18 0.01 -0.24 -0.04 0.89 0.44 1xn6A4 ILE 100 H -0.03 1.11 0.53 -0.55 8.25 9.31 1xn6A4 ILE 100 HA -0.01 0.33 0.95 -0.75 4.18 4.69 1xn6A4 ILE 100 HB -0.11 0.03 0.16 -0.04 1.89 1.93 1xn6A4 ILE 100 HG12 -0.06 -0.08 -0.53 -0.04 1.49 0.79 1xn6A4 ILE 100 HG13 -0.09 -0.03 -0.11 -0.04 1.21 0.95 1xn6A4 ILE 100 HG23 -0.04 -0.03 -0.19 -0.04 0.93 0.62 1xn6A4 ILE 100 HD13 -0.03 0.02 -0.12 -0.04 0.88 0.71 1xn6A4 HIS 101 H 0.05 0.47 0.08 -0.55 8.41 8.46 1xn6A4 HIS 101 HA -0.07 0.25 1.27 -0.75 4.63 5.34 1xn6A4 HIS 101 HB2 -0.09 -0.03 0.02 -0.04 3.26 3.12 1xn6A4 HIS 101 HB3 -0.05 0.02 0.12 -0.04 3.20 3.24 1xn6A4 HIS 101 HD2 0.34 0.00 -0.07 -0.04 6.97 7.20 1xn6A4 HIS 101 HE1 0.21 -0.06 -0.08 -0.04 7.75 7.77 1xn6A4 GLY 102 H 0.19 0.43 0.22 -0.55 8.43 8.72 1xn6A4 GLY 102 HA2 0.19 0.16 0.90 -0.51 4.01 4.75 1xn6A4 GLY 102 HA3 0.11 -0.00 0.35 -0.51 4.01 3.96 1xn6A4 GLY 103 H 0.12 0.23 0.14 -0.55 8.43 8.37 1xn6A4 GLY 103 HA2 0.01 0.02 0.38 -0.51 4.01 3.90 1xn6A4 GLY 103 HA3 -0.05 0.17 0.95 -0.51 4.01 4.57 1xn6A4 TRP 104 H 0.32 0.01 -0.04 -0.55 7.97 7.71 1xn6A4 TRP 104 HA 0.07 0.15 0.47 -0.75 4.62 4.57 1xn6A4 TRP 104 HB2 -0.02 0.05 -0.01 -0.04 3.23 3.20 1xn6A4 TRP 104 HB3 0.02 -0.06 0.07 -0.04 3.23 3.22 1xn6A4 TRP 104 HD1 -0.09 -0.04 -0.04 -0.04 7.22 7.00 1xn6A4 TRP 104 HE1 -0.33 0.06 -0.10 -0.04 10.20 9.80 1xn6A4 TRP 104 HE3 0.07 -0.01 -0.00 -0.04 7.59 7.60 1xn6A4 TRP 104 HZ2 -1.22 0.04 -0.10 -0.04 7.44 6.12 1xn6A4 TRP 104 HZ3 0.14 -0.00 0.01 -0.04 7.13 7.24 1xn6A4 TRP 104 HH2 0.08 0.08 -0.04 -0.04 7.19 7.27 1xn6A4 LYS 105 H 0.29 0.12 -0.04 -0.55 8.42 8.24 1xn6A4 LYS 105 HA 0.03 0.20 0.73 -0.75 4.32 4.53 1xn6A4 LYS 105 HB2 0.09 -0.05 0.10 -0.04 1.87 1.97 1xn6A4 LYS 105 HB3 -0.04 -0.01 0.11 -0.04 1.79 1.81 1xn6A4 LYS 105 HG2 0.02 0.18 0.06 -0.04 1.46 1.69 1xn6A4 LYS 105 HG3 0.05 0.07 -0.28 -0.04 1.46 1.26 1xn6A4 LYS 105 HD2 -0.01 -0.06 0.01 -0.04 1.69 1.59 1xn6A4 LYS 105 HD3 -0.01 0.02 0.00 -0.04 1.68 1.65 1xn6A4 LYS 105 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 1xn6A4 LYS 105 HE3 0.03 0.02 -0.03 -0.04 2.99 2.97 1xn6A4 HIS 106 H 0.14 0.16 0.17 -0.55 8.41 8.34 1xn6A4 HIS 106 HA 0.04 0.18 0.83 -0.75 4.63 4.93 1xn6A4 HIS 106 HB2 0.05 0.03 0.20 -0.04 3.26 3.50 1xn6A4 HIS 106 HB3 0.03 -0.19 0.11 -0.04 3.20 3.11 1xn6A4 HIS 106 HD2 0.02 -0.08 0.19 -0.04 6.97 7.05 1xn6A4 HIS 106 HE1 0.02 0.06 0.02 -0.04 7.75 7.80 1xn6A4 PRO 107 HA 0.00 0.05 0.48 -0.51 4.44 4.46 1xn6A4 PRO 107 HB2 -0.01 0.05 0.01 -0.04 2.28 2.29 1xn6A4 PRO 107 HB3 -0.03 0.02 0.04 -0.04 2.02 2.00 1xn6A4 PRO 107 HG2 0.04 0.06 -0.02 -0.04 2.03 2.07 1xn6A4 PRO 107 HG3 0.04 0.24 -0.15 -0.04 2.03 2.12 1xn6A4 PRO 107 HD2 0.21 0.05 0.21 -0.04 3.68 4.12 1xn6A4 PRO 107 HD3 0.17 0.10 0.12 -0.04 3.65 4.01 1xn6A4 ASP 108 H 0.08 -0.07 -0.31 -0.55 8.40 7.55 1xn6A4 ASP 108 HA 0.01 0.14 0.59 -0.75 4.63 4.62 1xn6A4 ASP 108 HB2 -0.04 -0.14 0.13 -0.04 2.71 2.63 1xn6A4 ASP 108 HB3 -0.02 0.05 -0.02 -0.04 2.70 2.67 1xn6A4 GLU 109 H 0.09 -0.10 -0.03 -0.55 8.60 8.01 1xn6A4 GLU 109 HA 0.06 0.07 0.30 -0.75 4.29 3.97 1xn6A4 GLU 109 HB2 0.10 0.07 0.09 -0.04 2.09 2.31 1xn6A4 GLU 109 HB3 0.10 -0.03 0.12 -0.04 1.99 2.15 1xn6A4 GLU 109 HG2 0.19 -0.19 0.11 -0.04 2.34 2.41 1xn6A4 GLU 109 HG3 0.17 0.10 -0.26 -0.04 2.34 2.32 1xn6A4 ILE 110 H 0.09 0.20 0.16 -0.55 8.25 8.15 1xn6A4 ILE 110 HA 0.17 0.13 0.82 -0.75 4.18 4.55 1xn6A4 ILE 110 HB 0.08 0.01 -0.01 -0.04 1.89 1.93 1xn6A4 ILE 110 HG12 0.06 -0.06 -0.39 -0.04 1.49 1.06 1xn6A4 ILE 110 HG13 0.05 -0.04 -0.11 -0.04 1.21 1.07 1xn6A4 ILE 110 HG23 0.11 0.11 -0.19 -0.04 0.93 0.92 1xn6A4 ILE 110 HD13 0.05 0.05 -0.17 -0.04 0.88 0.77 1xn6A4 LEU 111 H 0.30 0.17 0.05 -0.55 8.37 8.35 1xn6A4 LEU 111 HA 0.11 0.14 0.47 -0.75 4.35 4.32 1xn6A4 LEU 111 HB2 0.44 0.04 0.11 -0.04 1.64 2.19 1xn6A4 LEU 111 HB3 0.17 -0.16 -0.03 -0.04 1.64 1.58 1xn6A4 LEU 111 HG -0.00 0.04 0.11 -0.04 1.64 1.75 1xn6A4 LEU 111 HD13 -0.21 0.00 -0.03 -0.04 0.93 0.65 1xn6A4 LEU 111 HD23 -0.14 -0.04 0.06 -0.04 0.89 0.72 1xn6A4 PRO 112 HA 0.03 0.15 0.51 -0.51 4.44 4.62 1xn6A4 PRO 112 HB2 -0.02 0.06 0.01 -0.04 2.28 2.28 1xn6A4 PRO 112 HB3 0.00 0.04 0.09 -0.04 2.02 2.11 1xn6A4 PRO 112 HG2 -0.04 0.03 0.14 -0.04 2.03 2.11 1xn6A4 PRO 112 HG3 -0.01 0.06 0.11 -0.04 2.03 2.14 1xn6A4 PRO 112 HD2 -0.02 0.10 0.24 -0.04 3.68 3.96 1xn6A4 PRO 112 HD3 0.02 0.15 0.25 -0.04 3.65 4.03 1xn6A4 LYS 113 H -0.05 0.10 0.04 -0.55 8.42 7.95 1xn6A4 LYS 113 HA -0.06 0.13 0.45 -0.75 4.32 4.09 1xn6A4 LYS 113 HB2 -0.20 0.09 0.16 -0.04 1.87 1.87 1xn6A4 LYS 113 HB3 -0.21 0.12 -0.08 -0.04 1.79 1.59 1xn6A4 LYS 113 HG2 -0.08 0.01 -0.07 -0.04 1.46 1.27 1xn6A4 LYS 113 HG3 -0.12 -0.04 -0.03 -0.04 1.46 1.23 1xn6A4 LYS 113 HD2 -0.20 -0.13 -0.43 -0.04 1.69 0.89 1xn6A4 LYS 113 HD3 -0.14 0.11 -0.11 -0.04 1.68 1.50 1xn6A4 LYS 113 HE2 -0.09 -0.03 -0.04 -0.04 2.99 2.80 1xn6A4 LYS 113 HE3 -0.10 -0.08 0.00 -0.04 2.99 2.78 1xn6A4 ALA 114 H -0.04 0.09 -0.01 -0.55 8.40 7.89 1xn6A4 ALA 114 HA 0.20 0.05 0.30 -0.75 4.34 4.14 1xn6A4 ALA 114 HB3 0.67 -0.04 0.04 -0.04 1.41 2.04 1xn6A4 ASN 115 H 0.23 -0.19 -0.34 -0.55 8.53 7.68 1xn6A4 ASN 115 HA 0.13 0.22 0.21 -0.75 4.76 4.57 1xn6A4 ASN 115 HB2 0.07 0.30 -0.51 -0.04 2.88 2.69 1xn6A4 ASN 115 HB3 0.08 -0.02 0.18 -0.04 2.79 2.99 1xn6A4 ASN 115 HD21 0.04 0.01 0.04 -0.04 7.03 7.09 1xn6A4 ASN 115 HD22 0.04 -0.05 0.04 -0.04 7.74 7.73 1xn6A4 ALA 116 H 0.07 0.08 0.08 -0.55 8.40 8.08 1xn6A4 ALA 116 HA 0.04 -0.03 0.38 -0.75 4.34 3.98 1xn6A4 ALA 116 HB3 0.05 0.07 -0.06 -0.04 1.41 1.43 1xn6A4 LYS 117 H 0.01 0.10 0.13 -0.55 8.42 8.11 1xn6A4 LYS 117 HA 0.00 0.18 0.43 -0.75 4.32 4.18 1xn6A4 LYS 117 HB2 -0.03 0.00 0.20 -0.04 1.87 2.00 1xn6A4 LYS 117 HB3 -0.06 -0.13 0.06 -0.04 1.79 1.62 1xn6A4 LYS 117 HG2 -0.01 0.23 0.15 -0.04 1.46 1.79 1xn6A4 LYS 117 HG3 -0.00 -0.02 0.10 -0.04 1.46 1.50 1xn6A4 LYS 117 HD2 -0.02 -0.03 0.05 -0.04 1.69 1.66 1xn6A4 LYS 117 HD3 -0.03 -0.06 0.07 -0.04 1.68 1.61 1xn6A4 LYS 117 HE2 -0.01 0.09 0.09 -0.04 2.99 3.11 1xn6A4 LYS 117 HE3 -0.00 0.03 0.07 -0.04 2.99 3.05 1xn6A4 SER 118 H -0.06 0.33 0.26 -0.55 8.46 8.44 1xn6A4 SER 118 HA -0.61 0.15 0.43 -0.75 4.49 3.71 1xn6A4 SER 118 HB2 -0.35 0.05 0.13 -0.04 3.95 3.73 1xn6A4 SER 118 HB3 -0.21 0.08 0.17 -0.04 3.93 3.93 1xn6A4 SER 119 H -0.20 0.22 -0.07 -0.55 8.46 7.87 1xn6A4 SER 119 HA -0.25 0.04 0.30 -0.75 4.49 3.83 1xn6A4 SER 119 HB2 -0.11 0.05 0.05 -0.04 3.95 3.90 1xn6A4 SER 119 HB3 -0.11 0.04 0.12 -0.04 3.93 3.93 1xn6A4 ILE 120 H -0.16 0.29 -0.66 -0.55 8.25 7.17 1xn6A4 ILE 120 HA -0.10 0.08 0.58 -0.75 4.18 3.99 1xn6A4 ILE 120 HB -0.07 0.21 0.09 -0.04 1.89 2.08 1xn6A4 ILE 120 HG12 -0.06 0.01 -0.04 -0.04 1.49 1.37 1xn6A4 ILE 120 HG13 -0.07 -0.10 -0.01 -0.04 1.21 0.98 1xn6A4 ILE 120 HG23 -0.04 -0.00 -0.03 -0.04 0.93 0.82 1xn6A4 ILE 120 HD13 -0.03 -0.01 0.04 -0.04 0.88 0.84 1xn6A4 ILE 121 H -0.26 0.35 0.08 -0.55 8.25 7.88 1xn6A4 ILE 121 HA -0.14 0.05 0.48 -0.75 4.18 3.83 1xn6A4 ILE 121 HB -0.65 -0.05 0.22 -0.04 1.89 1.37 1xn6A4 ILE 121 HG12 -0.07 0.09 -0.11 -0.04 1.49 1.36 1xn6A4 ILE 121 HG13 0.17 0.15 -0.07 -0.04 1.21 1.43 1xn6A4 ILE 121 HG23 -0.11 -0.02 -0.06 -0.04 0.93 0.70 1xn6A4 ILE 121 HD13 0.05 -0.00 -0.08 -0.04 0.88 0.81 1xn6A4 ARG 122 H -0.57 0.98 0.07 -0.55 8.46 8.39 1xn6A4 ARG 122 HA -0.30 0.04 0.37 -0.75 4.34 3.69 1xn6A4 ARG 122 HB2 -0.31 -0.02 0.01 -0.04 1.90 1.55 1xn6A4 ARG 122 HB3 -0.73 -0.03 0.03 -0.04 1.80 1.03 1xn6A4 ARG 122 HG2 -0.52 -0.15 -0.43 -0.04 1.67 0.53 1xn6A4 ARG 122 HG3 -0.32 0.14 -0.02 -0.04 1.67 1.43 1xn6A4 ARG 122 HD2 -0.24 -0.08 -0.05 -0.04 3.22 2.81 1xn6A4 ARG 122 HD3 -0.19 -0.01 0.03 -0.04 3.22 3.01 1xn6A4 ASP 123 H -0.19 0.21 -0.75 -0.55 8.40 7.13 1xn6A4 ASP 123 HA -0.07 0.04 0.49 -0.75 4.63 4.33 1xn6A4 ASP 123 HB2 -0.10 0.14 0.36 -0.04 2.71 3.07 1xn6A4 ASP 123 HB3 -0.06 -0.02 0.01 -0.04 2.70 2.60 1xn6A4 ARG 124 H -0.09 0.66 0.04 -0.55 8.46 8.52 1xn6A4 ARG 124 HA -0.03 0.04 0.45 -0.75 4.34 4.05 1xn6A4 ARG 124 HB2 -0.06 0.14 0.24 -0.04 1.90 2.17 1xn6A4 ARG 124 HB3 -0.05 -0.01 -0.03 -0.04 1.80 1.68 1xn6A4 ARG 124 HG2 -0.02 -0.04 0.06 -0.04 1.67 1.62 1xn6A4 ARG 124 HG3 -0.03 0.02 0.05 -0.04 1.67 1.67 1xn6A4 ARG 124 HD2 -0.01 -0.01 -0.00 -0.04 3.22 3.16 1xn6A4 ARG 124 HD3 -0.02 0.02 -0.01 -0.04 3.22 3.17 1xn6A4 MET 125 H -0.07 0.83 0.01 -0.55 8.47 8.69 1xn6A4 MET 125 HA -0.07 0.05 0.39 -0.75 4.52 4.13 1xn6A4 MET 125 HB2 -0.08 0.16 0.10 -0.04 2.15 2.28 1xn6A4 MET 125 HB3 0.14 -0.02 0.03 -0.04 2.03 2.14 1xn6A4 MET 125 HG2 0.75 -0.01 -0.08 -0.04 2.63 3.25 1xn6A4 MET 125 HG3 -0.02 -0.04 0.04 -0.04 2.56 2.50 1xn6A4 MET 125 HE3 0.10 0.00 -0.05 -0.04 2.10 2.12 1xn6A4 SER 126 H 0.06 0.49 -0.32 -0.55 8.46 8.13 1xn6A4 SER 126 HA 0.34 0.00 0.41 -0.75 4.49 4.50 1xn6A4 SER 126 HB2 0.05 0.05 0.21 -0.04 3.95 4.21 1xn6A4 SER 126 HB3 0.03 0.07 0.25 -0.04 3.93 4.24 1xn6A4 GLY 127 H 0.04 0.71 -0.09 -0.55 8.43 8.54 1xn6A4 GLY 127 HA2 0.06 -0.01 0.37 -0.51 4.01 3.91 1xn6A4 GLY 127 HA3 0.03 0.09 0.33 -0.51 4.01 3.96 1xn6A4 GLY 128 H 0.03 0.44 -0.42 -0.55 8.43 7.93 1xn6A4 GLY 128 HA2 0.02 0.03 0.56 -0.51 4.01 4.11 1xn6A4 GLY 128 HA3 -0.07 0.09 0.30 -0.51 4.01 3.82 1xn6A4 TRP 129 H 0.21 0.80 0.08 -0.55 7.97 8.52 1xn6A4 TRP 129 HA 0.24 -0.02 0.39 -0.75 4.62 4.48 1xn6A4 TRP 129 HB2 0.18 0.08 0.23 -0.04 3.23 3.67 1xn6A4 TRP 129 HB3 0.26 -0.04 -0.04 -0.04 3.23 3.37 1xn6A4 TRP 129 HD1 0.31 -0.08 -0.24 -0.04 7.22 7.17 1xn6A4 TRP 129 HE1 0.28 -0.04 -0.07 -0.04 10.20 10.33 1xn6A4 TRP 129 HE3 0.43 -0.09 0.05 -0.04 7.59 7.94 1xn6A4 TRP 129 HZ2 0.73 -0.01 -0.06 -0.04 7.44 8.05 1xn6A4 TRP 129 HZ3 0.77 0.06 -0.05 -0.04 7.13 7.87 1xn6A4 TRP 129 HH2 0.48 0.07 -0.01 -0.04 7.19 7.69 1xn6A4 VAL 130 H 0.27 0.90 -0.21 -0.55 8.24 8.66 1xn6A4 VAL 130 HA 0.22 0.01 0.35 -0.75 4.13 3.95 1xn6A4 VAL 130 HB 0.12 0.16 0.09 -0.04 2.12 2.44 1xn6A4 VAL 130 HG13 0.09 -0.02 -0.07 -0.04 0.97 0.92 1xn6A4 VAL 130 HG23 0.14 -0.03 -0.08 -0.04 0.95 0.94 1xn6A4 ALA 131 H 0.13 0.33 -0.27 -0.55 8.40 8.05 1xn6A4 ALA 131 HA 0.08 0.08 0.41 -0.75 4.34 4.17 1xn6A4 ALA 131 HB3 0.06 0.04 0.12 -0.04 1.41 1.58 1xn6A4 ILE 132 H 0.16 1.15 0.13 -0.55 8.25 9.14 1xn6A4 ILE 132 HA 0.14 -0.09 0.42 -0.75 4.18 3.90 1xn6A4 ILE 132 HB 0.35 0.07 0.10 -0.04 1.89 2.37 1xn6A4 ILE 132 HG12 0.05 -0.06 0.02 -0.04 1.49 1.45 1xn6A4 ILE 132 HG13 0.02 0.16 0.08 -0.04 1.21 1.42 1xn6A4 ILE 132 HG23 0.47 -0.02 -0.06 -0.04 0.93 1.28 1xn6A4 ILE 132 HD13 -0.33 -0.01 -0.10 -0.04 0.88 0.40 1xn6A4 VAL 133 H 0.33 0.80 -0.35 -0.55 8.24 8.47 1xn6A4 VAL 133 HA -0.00 -0.05 0.49 -0.75 4.13 3.82 1xn6A4 VAL 133 HB 0.26 0.16 0.17 -0.04 2.12 2.67 1xn6A4 VAL 133 HG13 0.22 -0.04 -0.05 -0.04 0.97 1.06 1xn6A4 VAL 133 HG23 0.47 -0.09 -0.01 -0.04 0.95 1.28 1xn6A4 ASN 134 H 0.12 0.38 -0.50 -0.55 8.53 7.98 1xn6A4 ASN 134 HA 0.09 0.08 0.92 -0.75 4.76 5.09 1xn6A4 ASN 134 HB2 0.08 0.14 0.20 -0.04 2.88 3.25 1xn6A4 ASN 134 HB3 0.06 -0.08 0.25 -0.04 2.79 2.97 1xn6A4 ASN 134 HD21 0.13 0.13 -0.18 -0.04 7.03 7.07 1xn6A4 ASN 134 HD22 0.09 -0.07 -0.14 -0.04 7.74 7.58 1xn6A4 GLU 135 H -0.00 0.08 -0.46 -0.55 8.60 7.68 1xn6A4 GLU 135 HA 0.01 0.15 0.84 -0.75 4.29 4.54 1xn6A4 GLU 135 HB2 0.07 -0.10 -0.02 -0.04 2.09 1.99 1xn6A4 GLU 135 HB3 0.04 -0.06 -0.03 -0.04 1.99 1.90 1xn6A4 GLU 135 HG2 0.04 0.28 -0.26 -0.04 2.34 2.35 1xn6A4 GLU 135 HG3 0.05 -0.21 -0.29 -0.04 2.34 1.85 1xn6A4 LYS 136 H 0.05 0.32 0.28 -0.55 8.42 8.52 1xn6A4 LYS 136 HA -0.00 0.14 0.75 -0.75 4.32 4.46 1xn6A4 LYS 136 HB2 0.24 -0.03 0.29 -0.04 1.87 2.32 1xn6A4 LYS 136 HB3 0.20 0.40 0.24 -0.04 1.79 2.59 1xn6A4 LYS 136 HG2 0.07 0.02 0.01 -0.04 1.46 1.52 1xn6A4 LYS 136 HG3 0.09 -0.10 0.02 -0.04 1.46 1.42 1xn6A4 LYS 136 HD2 0.19 0.08 -0.01 -0.04 1.69 1.91 1xn6A4 LYS 136 HD3 0.09 -0.01 -0.03 -0.04 1.68 1.69 1xn6A4 LYS 136 HE2 0.12 -0.05 0.03 -0.04 2.99 3.05 1xn6A4 LYS 136 HE3 0.14 -0.01 -0.03 -0.04 2.99 3.05 1xn6A4 LEU 137 H -0.18 0.46 0.23 -0.55 8.37 8.33 1xn6A4 LEU 137 HA -1.18 0.09 0.34 -0.75 4.35 2.86 1xn6A4 LEU 137 HB2 -1.21 0.04 0.17 -0.04 1.64 0.60 1xn6A4 LEU 137 HB3 -0.61 0.20 0.24 -0.04 1.64 1.42 1xn6A4 LEU 137 HG -1.44 0.01 0.02 -0.04 1.64 0.19 1xn6A4 LEU 137 HD13 -1.48 -0.02 -0.28 -0.04 0.93 -0.89 1xn6A4 LEU 137 HD23 -2.27 0.00 -0.02 -0.04 0.89 -1.44 1xn6A4 LYS 138 H -0.37 0.17 -0.37 -0.55 8.42 7.29 1xn6A4 LYS 138 HA -0.80 -0.01 0.35 -0.75 4.32 3.11 1xn6A4 LYS 138 HB2 -0.03 0.08 0.04 -0.04 1.87 1.92 1xn6A4 LYS 138 HB3 -0.11 0.04 -0.15 -0.04 1.79 1.53 1xn6A4 LYS 138 HG2 -0.03 0.05 -0.14 -0.04 1.46 1.30 1xn6A4 LYS 138 HG3 -0.12 -0.09 -0.15 -0.04 1.46 1.06 1xn6A4 LYS 138 HD2 0.09 -0.02 -0.00 -0.04 1.69 1.72 1xn6A4 LYS 138 HD3 0.33 -0.05 0.02 -0.04 1.68 1.94 1xn6A4 LYS 138 HE2 0.28 0.01 0.02 -0.04 2.99 3.26 1xn6A4 LYS 138 HE3 0.09 0.06 -0.04 -0.04 2.99 3.06 1xn6A4 LYS 139 H -0.16 0.26 -0.34 -0.55 8.42 7.63 1xn6A4 LYS 139 HA -0.09 -0.04 0.30 -0.75 4.32 3.73 1xn6A4 LYS 139 HB2 -0.06 0.33 0.29 -0.04 1.87 2.39 1xn6A4 LYS 139 HB3 -0.05 0.03 0.06 -0.04 1.79 1.79 1xn6A4 LYS 139 HG2 -0.03 -0.03 0.02 -0.04 1.46 1.38 1xn6A4 LYS 139 HG3 -0.04 -0.06 0.05 -0.04 1.46 1.37 1xn6A4 LYS 139 HD2 -0.02 0.18 0.08 -0.04 1.69 1.89 1xn6A4 LYS 139 HD3 -0.01 -0.06 0.02 -0.04 1.68 1.59 1xn6A4 LYS 139 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.89 1xn6A4 LYS 139 HE3 -0.02 0.02 0.01 -0.04 2.99 2.97 1xn6A4 VAL 140 H -0.24 0.81 -0.38 -0.55 8.24 7.88 1xn6A4 VAL 140 HA -0.09 -0.02 0.41 -0.75 4.13 3.68 1xn6A4 VAL 140 HB -0.40 0.11 0.15 -0.04 2.12 1.94 1xn6A4 VAL 140 HG13 0.02 -0.01 -0.06 -0.04 0.97 0.88 1xn6A4 VAL 140 HG23 -0.03 -0.09 -0.34 -0.04 0.95 0.45 1xn6A4 VAL 141 H -0.43 0.77 0.12 -0.55 8.24 8.15 1xn6A4 VAL 141 HA -0.19 -0.03 0.35 -0.75 4.13 3.50 1xn6A4 VAL 141 HB -0.67 0.08 0.15 -0.04 2.12 1.64 1xn6A4 VAL 141 HG13 -0.18 -0.04 -0.25 -0.04 0.97 0.46 1xn6A4 VAL 141 HG23 -0.41 -0.03 -0.08 -0.04 0.95 0.38 1xn6A4 GLU 142 H -0.23 0.92 0.11 -0.55 8.60 8.85 1xn6A4 GLU 142 HA -0.07 0.00 0.37 -0.75 4.29 3.84 1xn6A4 GLU 142 HB2 -0.08 -0.11 0.05 -0.04 2.09 1.90 1xn6A4 GLU 142 HB3 -0.09 0.03 -0.09 -0.04 1.99 1.80 1xn6A4 GLU 142 HG2 -0.03 0.04 0.06 -0.04 2.34 2.37 1xn6A4 GLU 142 HG3 -0.02 -0.06 0.06 -0.04 2.34 2.28 1xn6A4 GLY 143 H -0.11 0.26 -0.90 -0.55 8.43 7.13 1xn6A4 GLY 143 HA2 -0.04 -0.07 0.25 -0.51 4.01 3.64 1xn6A4 GLY 143 HA3 -0.05 0.13 0.23 -0.51 4.01 3.80