============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. HIS 3 0.900 58.088 71.925 7.242 -99.200 -91.000 TYR 6 0.840 49.993 71.076 13.617 -99.200 -91.000 PHE 22 1.000 41.699 75.410 25.399 -99.200 -91.000 TYR 31 0.840 43.166 56.987 30.042 -99.200 -91.000 PHE 43 1.000 36.803 51.343 48.713 -99.200 -91.000 TYR 47 0.840 37.709 46.559 50.135 -99.200 -91.000 HIS 52 0.900 43.090 67.010 49.209 -99.200 -91.000 PHE 74 1.000 43.575 78.823 30.799 -99.200 -91.000 HIS 82 0.900 50.643 71.774 40.054 -99.200 -91.000 TRP 84 1.040 42.917 65.414 43.737 -99.200 -91.000 TRP6 84 1.020 42.085 63.993 45.405 -99.200 -91.000 HIS 89 0.900 54.767 59.317 47.271 -99.200 -91.000 HIS 90 0.900 51.617 59.966 51.558 -99.200 -91.000 HIS 126 0.900 45.095 85.452 30.159 -99.200 -91.000 TYR 134 0.840 49.930 72.208 45.260 -99.200 -91.000 TRP 137 1.040 43.268 63.782 53.529 -99.200 -91.000 TRP6 137 1.020 43.198 61.573 52.692 -99.200 -91.000 PHE 155 1.000 43.284 52.872 50.302 -99.200 -91.000 TYR 156 0.840 32.654 56.177 50.866 -99.200 -91.000 PHE 159 1.000 40.082 54.234 45.456 -99.200 -91.000 HIS 160 0.900 32.594 57.443 46.703 -99.200 -91.000 HIS 163 0.900 33.190 59.504 39.822 -99.200 -91.000 TYR 170 0.840 35.490 65.554 30.177 -99.200 -91.000 TYR 172 0.840 35.526 74.135 37.073 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f6fA1 ALA 1 HA -0.10 -0.03 0.19 -0.75 4.34 3.65 1f6fA1 ALA 1 HB3 -0.05 -0.04 0.01 -0.04 1.41 1.29 1f6fA1 GLN 2 H -0.16 0.08 0.09 -0.55 8.47 7.93 1f6fA1 GLN 2 HA -0.17 0.05 0.52 -0.75 4.36 4.01 1f6fA1 GLN 2 HB2 -0.07 -0.05 0.09 -0.04 2.15 2.08 1f6fA1 GLN 2 HB3 -0.11 -0.02 0.08 -0.04 2.02 1.94 1f6fA1 GLN 2 HG2 -0.06 -0.07 -0.04 -0.04 2.40 2.19 1f6fA1 GLN 2 HG3 -0.08 0.18 -0.06 -0.04 2.39 2.40 1f6fA1 GLN 2 HE21 -0.02 -0.03 0.02 -0.04 6.97 6.90 1f6fA1 GLN 2 HE22 -0.03 -0.04 0.01 -0.04 7.69 7.59 1f6fA1 HIS 3 H -0.00 0.17 0.17 -0.55 8.41 8.20 1f6fA1 HIS 3 HA -0.06 0.17 0.70 -0.75 4.63 4.69 1f6fA1 HIS 3 HB2 -0.07 0.02 -0.09 -0.04 3.26 3.08 1f6fA1 HIS 3 HB3 -0.07 -0.00 0.12 -0.04 3.20 3.21 1f6fA1 HIS 3 HD2 -0.02 -0.04 -0.05 -0.04 6.97 6.82 1f6fA1 HIS 3 HE1 -0.01 -0.06 0.01 -0.04 7.75 7.64 1f6fA1 PRO 4 HA -0.16 0.15 0.60 -0.51 4.44 4.52 1f6fA1 PRO 4 HB2 -1.07 -0.10 -0.03 -0.04 2.28 1.03 1f6fA1 PRO 4 HB3 -0.37 0.03 0.08 -0.04 2.02 1.71 1f6fA1 PRO 4 HG2 -0.11 0.04 0.01 -0.04 2.03 1.94 1f6fA1 PRO 4 HG3 -0.09 0.06 -0.01 -0.04 2.03 1.95 1f6fA1 PRO 4 HD2 -0.09 0.10 0.16 -0.04 3.68 3.80 1f6fA1 PRO 4 HD3 -0.00 0.19 0.16 -0.04 3.65 3.96 1f6fA1 PRO 5 HA -0.07 0.11 0.37 -0.51 4.44 4.35 1f6fA1 PRO 5 HB2 -0.02 -0.10 0.16 -0.04 2.28 2.28 1f6fA1 PRO 5 HB3 -0.01 0.06 0.08 -0.04 2.02 2.11 1f6fA1 PRO 5 HG2 -0.02 0.03 0.10 -0.04 2.03 2.11 1f6fA1 PRO 5 HG3 -0.04 0.08 0.12 -0.04 2.03 2.15 1f6fA1 PRO 5 HD2 -0.19 0.06 0.20 -0.04 3.68 3.72 1f6fA1 PRO 5 HD3 -0.11 0.19 0.25 -0.04 3.65 3.95 1f6fA1 TYR 6 H -0.29 0.09 -0.10 -0.55 8.29 7.45 1f6fA1 TYR 6 HA 0.01 0.09 0.34 -0.75 4.56 4.24 1f6fA1 TYR 6 HB2 0.01 0.03 0.08 -0.04 3.06 3.14 1f6fA1 TYR 6 HB3 0.01 -0.03 0.10 -0.04 2.98 3.02 1f6fA1 TYR 6 HD2 0.01 0.05 -0.17 -0.04 7.15 7.00 1f6fA1 TYR 6 HE2 0.01 0.04 -0.15 -0.04 6.85 6.71 1f6fA1 CYS 7 H -0.30 0.44 -0.47 -0.55 8.50 7.62 1f6fA1 CYS 7 HA 0.09 0.09 0.56 -0.75 4.58 4.56 1f6fA1 CYS 7 HB2 -0.10 0.12 0.07 -0.04 2.97 3.03 1f6fA1 CYS 7 HB3 -0.08 0.10 0.18 -0.04 2.97 3.13 1f6fA1 ARG 8 H -0.01 0.18 -0.72 -0.55 8.46 7.36 1f6fA1 ARG 8 HA -0.05 0.07 0.42 -0.75 4.34 4.02 1f6fA1 ARG 8 HB2 -0.02 0.11 0.16 -0.04 1.90 2.10 1f6fA1 ARG 8 HB3 0.00 -0.05 0.10 -0.04 1.80 1.81 1f6fA1 ARG 8 HG2 -0.00 -0.08 0.07 -0.04 1.67 1.62 1f6fA1 ARG 8 HG3 -0.01 -0.04 0.20 -0.04 1.67 1.79 1f6fA1 ARG 8 HD2 -0.01 -0.06 0.03 -0.04 3.22 3.14 1f6fA1 ARG 8 HD3 -0.02 0.06 0.03 -0.04 3.22 3.24 1f6fA1 ASN 9 H -0.00 0.30 -1.03 -0.55 8.53 7.25 1f6fA1 ASN 9 HA 0.00 0.07 0.90 -0.75 4.76 4.99 1f6fA1 ASN 9 HB2 0.04 0.07 0.04 -0.04 2.88 2.99 1f6fA1 ASN 9 HB3 0.02 -0.08 -0.02 -0.04 2.79 2.67 1f6fA1 ASN 9 HD21 0.04 -0.05 -0.03 -0.04 7.03 6.94 1f6fA1 ASN 9 HD22 0.04 -0.04 -0.00 -0.04 7.74 7.69 1f6fA1 GLN 10 H -0.00 0.06 0.08 -0.55 8.47 8.07 1f6fA1 GLN 10 HA -0.01 0.02 0.27 -0.75 4.36 3.89 1f6fA1 GLN 10 HB2 0.00 -0.02 0.09 -0.04 2.15 2.18 1f6fA1 GLN 10 HB3 -0.00 -0.04 -0.04 -0.04 2.02 1.90 1f6fA1 GLN 10 HG2 -0.00 0.00 0.05 -0.04 2.40 2.41 1f6fA1 GLN 10 HG3 -0.00 0.00 0.11 -0.04 2.39 2.46 1f6fA1 GLN 10 HE21 -0.00 -0.02 0.01 -0.04 6.97 6.92 1f6fA1 GLN 10 HE22 -0.00 0.00 0.01 -0.04 7.69 7.66 1f6fA1 PRO 11 HA -0.00 -0.13 0.44 -0.51 4.44 4.24 1f6fA1 PRO 11 HB2 0.01 -0.05 -0.02 -0.04 2.28 2.17 1f6fA1 PRO 11 HB3 0.01 -0.04 0.10 -0.04 2.02 2.04 1f6fA1 PRO 11 HG2 0.02 0.22 -0.03 -0.04 2.03 2.19 1f6fA1 PRO 11 HG3 0.01 -0.04 -0.01 -0.04 2.03 1.95 1f6fA1 PRO 11 HD2 0.01 -0.06 -0.64 -0.04 3.68 2.94 1f6fA1 PRO 11 HD3 0.00 0.02 0.03 -0.04 3.65 3.66 1f6fA1 GLY 12 H -0.00 -0.02 0.23 -0.55 8.43 8.09 1f6fA1 GLY 12 HA2 -0.02 0.12 0.46 -0.51 4.01 4.06 1f6fA1 GLY 12 HA3 -0.00 -0.11 0.39 -0.51 4.01 3.77 1f6fA1 LYS 13 H 0.00 -0.12 -0.31 -0.55 8.42 7.44 1f6fA1 LYS 13 HA 0.01 0.07 0.37 -0.75 4.32 4.02 1f6fA1 LYS 13 HB2 0.01 -0.01 0.03 -0.04 1.87 1.86 1f6fA1 LYS 13 HB3 0.02 -0.36 0.14 -0.04 1.79 1.55 1f6fA1 LYS 13 HG2 0.01 0.05 0.01 -0.04 1.46 1.49 1f6fA1 LYS 13 HG3 0.01 -0.04 0.02 -0.04 1.46 1.40 1f6fA1 LYS 13 HD2 0.01 -0.01 0.00 -0.04 1.69 1.65 1f6fA1 LYS 13 HD3 0.01 0.00 -0.01 -0.04 1.68 1.64 1f6fA1 LYS 13 HE2 0.01 0.01 -0.00 -0.04 2.99 2.96 1f6fA1 LYS 13 HE3 0.00 -0.02 0.00 -0.04 2.99 2.94 1f6fA1 CYS 14 H 0.03 0.01 -0.09 -0.55 8.50 7.90 1f6fA1 CYS 14 HA 0.06 0.09 0.38 -0.75 4.58 4.36 1f6fA1 CYS 14 HB2 0.01 0.45 0.28 -0.04 2.97 3.67 1f6fA1 CYS 14 HB3 0.05 -0.09 -0.09 -0.04 2.97 2.79 1f6fA1 GLN 15 H 0.06 0.20 0.11 -0.55 8.47 8.29 1f6fA1 GLN 15 HA 0.06 0.18 0.86 -0.75 4.36 4.70 1f6fA1 GLN 15 HB2 0.01 -0.04 0.04 -0.04 2.15 2.12 1f6fA1 GLN 15 HB3 -0.00 0.12 0.02 -0.04 2.02 2.12 1f6fA1 GLN 15 HG2 0.02 0.08 0.01 -0.04 2.40 2.47 1f6fA1 GLN 15 HG3 0.01 -0.06 -0.05 -0.04 2.39 2.25 1f6fA1 GLN 15 HE21 -0.01 0.02 0.02 -0.04 6.97 6.95 1f6fA1 GLN 15 HE22 0.01 0.01 0.04 -0.04 7.69 7.70 1f6fA1 ILE 16 H 0.01 0.12 0.11 -0.55 8.25 7.95 1f6fA1 ILE 16 HA -0.37 0.08 0.47 -0.75 4.18 3.61 1f6fA1 ILE 16 HB -0.07 -0.01 0.09 -0.04 1.89 1.87 1f6fA1 ILE 16 HG12 0.12 0.01 0.01 -0.04 1.49 1.60 1f6fA1 ILE 16 HG13 0.07 -0.02 0.06 -0.04 1.21 1.29 1f6fA1 ILE 16 HG23 -0.21 0.03 -0.06 -0.04 0.93 0.65 1f6fA1 ILE 16 HD13 0.02 0.00 0.00 -0.04 0.88 0.87 1f6fA1 PRO 17 HA -0.08 0.14 0.47 -0.51 4.44 4.46 1f6fA1 PRO 17 HB2 -0.14 -0.22 0.08 -0.04 2.28 1.96 1f6fA1 PRO 17 HB3 -0.07 0.08 0.15 -0.04 2.02 2.13 1f6fA1 PRO 17 HG2 -0.25 0.03 0.10 -0.04 2.03 1.86 1f6fA1 PRO 17 HG3 -0.13 0.19 0.08 -0.04 2.03 2.13 1f6fA1 PRO 17 HD2 -0.81 -0.01 0.21 -0.04 3.68 3.03 1f6fA1 PRO 17 HD3 -0.97 0.25 0.26 -0.04 3.65 3.15 1f6fA1 LEU 18 H -0.01 0.22 0.18 -0.55 8.37 8.21 1f6fA1 LEU 18 HA -0.01 0.11 0.40 -0.75 4.35 4.10 1f6fA1 LEU 18 HB2 0.04 0.06 0.15 -0.04 1.64 1.85 1f6fA1 LEU 18 HB3 0.09 0.02 0.08 -0.04 1.64 1.79 1f6fA1 LEU 18 HG 0.34 -0.05 -0.05 -0.04 1.64 1.84 1f6fA1 LEU 18 HD13 -0.00 0.01 0.02 -0.04 0.93 0.92 1f6fA1 LEU 18 HD23 0.16 0.04 -0.01 -0.04 0.89 1.04 1f6fA1 GLN 19 H 0.02 0.08 -0.16 -0.55 8.47 7.88 1f6fA1 GLN 19 HA 0.12 0.11 0.41 -0.75 4.36 4.25 1f6fA1 GLN 19 HB2 0.02 0.05 0.10 -0.04 2.15 2.29 1f6fA1 GLN 19 HB3 -0.00 -0.05 0.05 -0.04 2.02 1.98 1f6fA1 GLN 19 HG2 0.01 0.03 -0.03 -0.04 2.40 2.37 1f6fA1 GLN 19 HG3 0.03 -0.01 -0.23 -0.04 2.39 2.13 1f6fA1 GLN 19 HE21 0.01 0.31 0.10 -0.04 6.97 7.35 1f6fA1 GLN 19 HE22 0.04 -0.07 0.01 -0.04 7.69 7.62 1f6fA1 SER 20 H -0.06 0.13 -0.27 -0.55 8.46 7.71 1f6fA1 SER 20 HA -0.01 0.05 0.42 -0.75 4.49 4.20 1f6fA1 SER 20 HB2 -0.18 0.12 0.06 -0.04 3.95 3.91 1f6fA1 SER 20 HB3 -0.09 -0.00 0.04 -0.04 3.93 3.84 1f6fA1 LEU 21 H -0.04 0.44 -0.22 -0.55 8.37 8.00 1f6fA1 LEU 21 HA -0.05 -0.00 0.38 -0.75 4.35 3.93 1f6fA1 LEU 21 HB2 -0.11 0.14 0.13 -0.04 1.64 1.75 1f6fA1 LEU 21 HB3 -0.17 -0.03 -0.03 -0.04 1.64 1.37 1f6fA1 LEU 21 HG -0.08 0.02 -0.07 -0.04 1.64 1.48 1f6fA1 LEU 21 HD13 -0.09 -0.00 -0.10 -0.04 0.93 0.70 1f6fA1 LEU 21 HD23 -0.07 -0.02 -0.01 -0.04 0.89 0.75 1f6fA1 PHE 22 H 0.15 0.54 -0.13 -0.55 8.34 8.35 1f6fA1 PHE 22 HA 0.05 0.01 0.48 -0.75 4.62 4.41 1f6fA1 PHE 22 HB2 0.02 0.12 0.14 -0.04 3.15 3.39 1f6fA1 PHE 22 HB3 0.03 -0.02 -0.03 -0.04 3.06 3.00 1f6fA1 PHE 22 HD2 0.05 0.02 -0.02 -0.04 7.28 7.29 1f6fA1 PHE 22 HE2 0.08 0.01 -0.08 -0.04 7.38 7.35 1f6fA1 PHE 22 HZ 0.21 -0.00 -0.12 -0.04 7.32 7.37 1f6fA1 ASP 23 H 0.12 0.43 -0.28 -0.55 8.40 8.13 1f6fA1 ASP 23 HA 0.09 0.03 0.42 -0.75 4.63 4.43 1f6fA1 ASP 23 HB2 0.04 0.11 0.19 -0.04 2.71 3.01 1f6fA1 ASP 23 HB3 0.04 -0.07 0.01 -0.04 2.70 2.64 1f6fA1 ARG 24 H 0.03 0.53 -0.04 -0.55 8.46 8.44 1f6fA1 ARG 24 HA 0.01 -0.01 0.39 -0.75 4.34 3.98 1f6fA1 ARG 24 HB2 -0.00 0.12 0.13 -0.04 1.90 2.11 1f6fA1 ARG 24 HB3 -0.00 -0.05 0.05 -0.04 1.80 1.76 1f6fA1 ARG 24 HG2 0.01 -0.05 0.04 -0.04 1.67 1.62 1f6fA1 ARG 24 HG3 0.01 0.23 0.13 -0.04 1.67 2.00 1f6fA1 ARG 24 HD2 -0.01 0.00 -0.02 -0.04 3.22 3.15 1f6fA1 ARG 24 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.15 1f6fA1 ALA 25 H 0.04 0.47 -0.24 -0.55 8.40 8.13 1f6fA1 ALA 25 HA 0.03 -0.00 0.42 -0.75 4.34 4.04 1f6fA1 ALA 25 HB3 0.06 0.03 0.07 -0.04 1.41 1.53 1f6fA1 THR 26 H 0.13 0.61 -0.10 -0.55 8.28 8.38 1f6fA1 THR 26 HA 0.18 0.03 0.50 -0.75 4.39 4.34 1f6fA1 THR 26 HB 0.25 -0.07 0.03 -0.04 4.32 4.49 1f6fA1 THR 26 HG23 0.19 0.00 -0.07 -0.04 1.22 1.30 1f6fA1 THR 27 H 0.04 0.45 -0.23 -0.55 8.28 7.99 1f6fA1 THR 27 HA -0.02 0.08 0.62 -0.75 4.39 4.31 1f6fA1 THR 27 HB 0.00 -0.04 0.08 -0.04 4.32 4.32 1f6fA1 THR 27 HG23 0.03 0.02 0.04 -0.04 1.22 1.26 1f6fA1 VAL 28 H 0.00 0.56 -0.07 -0.55 8.24 8.19 1f6fA1 VAL 28 HA -0.00 0.01 0.48 -0.75 4.13 3.86 1f6fA1 VAL 28 HB 0.01 0.10 0.19 -0.04 2.12 2.38 1f6fA1 VAL 28 HG13 0.03 -0.02 -0.07 -0.04 0.97 0.86 1f6fA1 VAL 28 HG23 -0.02 0.04 0.05 -0.04 0.95 0.97 1f6fA1 ALA 29 H -0.01 0.60 -0.08 -0.55 8.40 8.37 1f6fA1 ALA 29 HA -0.04 -0.02 0.33 -0.75 4.34 3.85 1f6fA1 ALA 29 HB3 0.04 0.02 0.06 -0.04 1.41 1.49 1f6fA1 ASN 30 H -0.34 0.48 -0.35 -0.55 8.53 7.78 1f6fA1 ASN 30 HA -1.11 0.00 0.46 -0.75 4.76 3.36 1f6fA1 ASN 30 HB2 -0.51 0.13 0.15 -0.04 2.88 2.61 1f6fA1 ASN 30 HB3 -0.18 0.10 0.16 -0.04 2.79 2.84 1f6fA1 ASN 30 HD21 0.02 -0.04 -0.03 -0.04 7.03 6.94 1f6fA1 ASN 30 HD22 -0.02 0.03 -0.00 -0.04 7.74 7.70 1f6fA1 TYR 31 H 0.00 0.53 -0.14 -0.55 8.29 8.14 1f6fA1 TYR 31 HA -0.09 -0.03 0.45 -0.75 4.56 4.13 1f6fA1 TYR 31 HB2 -0.07 0.06 0.18 -0.04 3.06 3.19 1f6fA1 TYR 31 HB3 -0.07 0.22 0.27 -0.04 2.98 3.36 1f6fA1 TYR 31 HD2 -0.04 0.02 -0.00 -0.04 7.15 7.09 1f6fA1 TYR 31 HE2 -0.02 -0.00 -0.03 -0.04 6.85 6.75 1f6fA1 ASN 32 H -0.00 0.58 -0.03 -0.55 8.53 8.53 1f6fA1 ASN 32 HA -0.20 -0.03 0.40 -0.75 4.76 4.18 1f6fA1 ASN 32 HB2 -0.06 0.13 0.09 -0.04 2.88 3.00 1f6fA1 ASN 32 HB3 -0.08 -0.04 0.01 -0.04 2.79 2.64 1f6fA1 ASN 32 HD21 0.04 -0.00 -0.34 -0.04 7.03 6.68 1f6fA1 ASN 32 HD22 -0.00 0.01 -0.07 -0.04 7.74 7.63 1f6fA1 SER 33 H -0.15 0.49 -0.37 -0.55 8.46 7.88 1f6fA1 SER 33 HA -0.05 -0.02 0.41 -0.75 4.49 4.08 1f6fA1 SER 33 HB2 -0.09 0.17 0.08 -0.04 3.95 4.06 1f6fA1 SER 33 HB3 -0.10 0.13 0.11 -0.04 3.93 4.03 1f6fA1 LYS 34 H -0.14 0.45 -0.15 -0.55 8.42 8.03 1f6fA1 LYS 34 HA -0.06 0.02 0.45 -0.75 4.32 3.97 1f6fA1 LYS 34 HB2 -0.18 0.06 0.16 -0.04 1.87 1.87 1f6fA1 LYS 34 HB3 -0.08 -0.07 0.04 -0.04 1.79 1.64 1f6fA1 LYS 34 HG2 -0.08 0.38 0.12 -0.04 1.46 1.83 1f6fA1 LYS 34 HG3 -0.03 -0.05 0.01 -0.04 1.46 1.35 1f6fA1 LYS 34 HD2 -0.03 -0.05 0.02 -0.04 1.69 1.59 1f6fA1 LYS 34 HD3 -0.02 -0.00 -0.02 -0.04 1.68 1.60 1f6fA1 LYS 34 HE2 -0.01 0.02 -0.04 -0.04 2.99 2.92 1f6fA1 LYS 34 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.91 1f6fA1 LEU 35 H -0.30 0.63 0.03 -0.55 8.37 8.19 1f6fA1 LEU 35 HA -0.19 -0.03 0.40 -0.75 4.35 3.78 1f6fA1 LEU 35 HB2 -0.24 0.12 0.16 -0.04 1.64 1.65 1f6fA1 LEU 35 HB3 -0.18 -0.06 0.03 -0.04 1.64 1.38 1f6fA1 LEU 35 HG -0.77 0.18 0.07 -0.04 1.64 1.09 1f6fA1 LEU 35 HD13 -0.39 -0.02 -0.07 -0.04 0.93 0.42 1f6fA1 LEU 35 HD23 -0.26 -0.02 0.03 -0.04 0.89 0.59 1f6fA1 ALA 36 H -0.14 0.68 -0.16 -0.55 8.40 8.24 1f6fA1 ALA 36 HA -0.12 -0.04 0.39 -0.75 4.34 3.82 1f6fA1 ALA 36 HB3 -0.06 0.02 0.00 -0.04 1.41 1.33 1f6fA1 GLY 37 H -0.14 0.53 -0.21 -0.55 8.43 8.07 1f6fA1 GLY 37 HA2 -0.80 -0.01 0.49 -0.51 4.01 3.18 1f6fA1 GLY 37 HA3 -0.25 0.08 0.34 -0.51 4.01 3.68 1f6fA1 GLU 38 H -0.16 0.56 -0.11 -0.55 8.60 8.34 1f6fA1 GLU 38 HA -0.12 -0.00 0.50 -0.75 4.29 3.91 1f6fA1 GLU 38 HB2 -0.13 0.19 0.21 -0.04 2.09 2.32 1f6fA1 GLU 38 HB3 -0.10 -0.09 0.02 -0.04 1.99 1.78 1f6fA1 GLU 38 HG2 -0.08 -0.05 0.03 -0.04 2.34 2.20 1f6fA1 GLU 38 HG3 -0.11 0.17 0.02 -0.04 2.34 2.39 1f6fA1 MET 39 H -0.20 0.56 -0.09 -0.55 8.47 8.20 1f6fA1 MET 39 HA -0.28 -0.04 0.38 -0.75 4.52 3.83 1f6fA1 MET 39 HB2 -0.25 0.14 0.12 -0.04 2.15 2.12 1f6fA1 MET 39 HB3 -0.91 -0.06 -0.01 -0.04 2.03 1.02 1f6fA1 MET 39 HG2 -0.18 -0.08 0.01 -0.04 2.63 2.33 1f6fA1 MET 39 HG3 -0.14 0.13 0.02 -0.04 2.56 2.53 1f6fA1 MET 39 HE3 -0.04 0.05 -0.25 -0.04 2.10 1.82 1f6fA1 VAL 40 H -0.29 0.56 -0.18 -0.55 8.24 7.77 1f6fA1 VAL 40 HA -0.16 -0.03 0.32 -0.75 4.13 3.51 1f6fA1 VAL 40 HB -0.44 0.13 0.16 -0.04 2.12 1.93 1f6fA1 VAL 40 HG13 -0.35 -0.02 -0.17 -0.04 0.97 0.39 1f6fA1 VAL 40 HG23 -0.37 0.01 -0.06 -0.04 0.95 0.49 1f6fA1 ASN 41 H -0.16 0.50 -0.25 -0.55 8.53 8.07 1f6fA1 ASN 41 HA -0.03 0.03 0.49 -0.75 4.76 4.50 1f6fA1 ASN 41 HB2 -0.09 0.12 0.24 -0.04 2.88 3.12 1f6fA1 ASN 41 HB3 -0.04 -0.04 -0.00 -0.04 2.79 2.67 1f6fA1 ASN 41 HD21 -0.06 -0.04 -0.02 -0.04 7.03 6.87 1f6fA1 ASN 41 HD22 -0.07 -0.02 -0.00 -0.04 7.74 7.60 1f6fA1 ARG 42 H -0.07 0.53 0.09 -0.55 8.46 8.45 1f6fA1 ARG 42 HA -0.02 0.03 0.35 -0.75 4.34 3.94 1f6fA1 ARG 42 HB2 -0.05 0.00 0.13 -0.04 1.90 1.94 1f6fA1 ARG 42 HB3 -0.08 0.07 0.11 -0.04 1.80 1.86 1f6fA1 ARG 42 HG2 -0.03 -0.14 -0.02 -0.04 1.67 1.45 1f6fA1 ARG 42 HG3 0.01 0.03 -0.22 -0.04 1.67 1.46 1f6fA1 ARG 42 HD2 -0.02 0.02 0.04 -0.04 3.22 3.22 1f6fA1 ARG 42 HD3 -0.03 0.04 0.09 -0.04 3.22 3.28 1f6fA1 PHE 43 H 0.07 0.43 -0.55 -0.55 8.34 7.74 1f6fA1 PHE 43 HA 0.16 0.03 0.46 -0.75 4.62 4.52 1f6fA1 PHE 43 HB2 -0.23 -0.03 0.04 -0.04 3.15 2.90 1f6fA1 PHE 43 HB3 -0.02 0.16 0.06 -0.04 3.06 3.21 1f6fA1 PHE 43 HD2 0.19 0.03 -0.12 -0.04 7.28 7.34 1f6fA1 PHE 43 HE2 0.07 0.00 -0.01 -0.04 7.38 7.40 1f6fA1 PHE 43 HZ 0.14 0.15 0.06 -0.04 7.32 7.63 1f6fA1 ASP 44 H 0.16 0.52 -0.05 -0.55 8.40 8.49 1f6fA1 ASP 44 HA 0.16 -0.01 0.64 -0.75 4.63 4.66 1f6fA1 ASP 44 HB2 0.12 0.15 0.24 -0.04 2.71 3.17 1f6fA1 ASP 44 HB3 0.14 -0.07 0.08 -0.04 2.70 2.81 1f6fA1 GLU 45 H 0.01 0.43 -0.32 -0.55 8.60 8.17 1f6fA1 GLU 45 HA -0.03 0.15 0.83 -0.75 4.29 4.49 1f6fA1 GLU 45 HB2 -0.02 0.03 0.10 -0.04 2.09 2.16 1f6fA1 GLU 45 HB3 -0.03 -0.03 0.17 -0.04 1.99 2.05 1f6fA1 GLU 45 HG2 0.01 0.02 -0.12 -0.04 2.34 2.20 1f6fA1 GLU 45 HG3 -0.01 -0.05 -0.03 -0.04 2.34 2.22 1f6fA1 GLN 46 H -0.12 0.08 -0.50 -0.55 8.47 7.38 1f6fA1 GLN 46 HA -0.25 0.03 0.38 -0.75 4.36 3.76 1f6fA1 GLN 46 HB2 -0.17 0.13 -0.19 -0.04 2.15 1.88 1f6fA1 GLN 46 HB3 -0.77 -0.06 -0.06 -0.04 2.02 1.09 1f6fA1 GLN 46 HG2 -0.24 -0.10 0.16 -0.04 2.40 2.19 1f6fA1 GLN 46 HG3 -0.13 0.39 0.33 -0.04 2.39 2.94 1f6fA1 GLN 46 HE21 0.00 -0.11 0.01 -0.04 6.97 6.84 1f6fA1 GLN 46 HE22 -0.26 -0.00 -0.00 -0.04 7.69 7.38 1f6fA1 TYR 47 H -0.19 0.40 0.02 -0.55 8.29 7.97 1f6fA1 TYR 47 HA -0.15 0.18 0.66 -0.75 4.56 4.50 1f6fA1 TYR 47 HB2 -0.88 0.08 0.11 -0.04 3.06 2.34 1f6fA1 TYR 47 HB3 -0.19 -0.05 0.10 -0.04 2.98 2.79 1f6fA1 TYR 47 HD2 -0.41 0.08 0.02 -0.04 7.15 6.80 1f6fA1 TYR 47 HE2 -0.05 -0.02 -0.03 -0.04 6.85 6.71 1f6fA1 VAL 57 HA 0.08 -0.13 0.24 -0.75 4.13 3.56 1f6fA1 VAL 57 HB 0.03 -0.03 0.07 -0.04 2.12 2.15 1f6fA1 VAL 57 HG13 0.03 0.04 -0.15 -0.04 0.97 0.86 1f6fA1 VAL 57 HG23 0.03 -0.01 0.03 -0.04 0.95 0.96 1f6fA1 ILE 58 H 0.08 0.06 0.08 -0.55 8.25 7.92 1f6fA1 ILE 58 HA 0.05 -0.01 0.37 -0.75 4.18 3.84 1f6fA1 ILE 58 HB 0.04 0.02 0.13 -0.04 1.89 2.04 1f6fA1 ILE 58 HG12 0.00 -0.02 -0.02 -0.04 1.49 1.41 1f6fA1 ILE 58 HG13 -0.03 -0.01 0.10 -0.04 1.21 1.23 1f6fA1 ILE 58 HG23 0.01 -0.03 -0.15 -0.04 0.93 0.73 1f6fA1 ILE 58 HD13 -0.12 0.04 -0.03 -0.04 0.88 0.72 1f6fA1 ASN 59 H -0.02 0.09 0.01 -0.55 8.53 8.07 1f6fA1 ASN 59 HA 0.00 0.16 0.67 -0.75 4.76 4.84 1f6fA1 ASN 59 HB2 0.03 0.19 -0.13 -0.04 2.88 2.93 1f6fA1 ASN 59 HB3 0.02 -0.07 0.16 -0.04 2.79 2.86 1f6fA1 ASN 59 HD21 0.03 -0.02 -0.00 -0.04 7.03 6.99 1f6fA1 ASN 59 HD22 0.03 0.02 0.00 -0.04 7.74 7.76 1f6fA1 CYS 60 H -0.02 0.16 -0.06 -0.55 8.50 8.02 1f6fA1 CYS 60 HA -0.15 0.03 0.38 -0.75 4.58 4.09 1f6fA1 CYS 60 HB2 -0.02 0.03 0.04 -0.04 2.97 2.97 1f6fA1 CYS 60 HB3 0.02 -0.02 0.07 -0.04 2.97 3.00 1f6fA1 HIS 61 H -0.09 0.15 0.17 -0.55 8.41 8.09 1f6fA1 HIS 61 HA -0.09 0.16 0.50 -0.75 4.63 4.45 1f6fA1 HIS 61 HB2 -0.04 0.14 -0.04 -0.04 3.26 3.28 1f6fA1 HIS 61 HB3 -0.25 -0.05 0.13 -0.04 3.20 2.99 1f6fA1 HIS 61 HD2 -0.13 -0.03 -0.57 -0.04 6.97 6.20 1f6fA1 HIS 61 HE1 -2.41 0.03 -0.03 -0.04 7.75 5.30 1f6fA1 THR 62 H -0.48 0.04 -0.32 -0.55 8.28 6.97 1f6fA1 THR 62 HA -0.28 0.16 0.52 -0.75 4.39 4.04 1f6fA1 THR 62 HB -0.11 0.06 0.11 -0.04 4.32 4.33 1f6fA1 THR 62 HG23 -0.72 0.01 -0.06 -0.04 1.22 0.41 1f6fA1 SER 63 H -0.09 0.36 -0.56 -0.55 8.46 7.62 1f6fA1 SER 63 HA -0.02 0.09 0.31 -0.75 4.49 4.12 1f6fA1 SER 63 HB2 -0.01 -0.02 0.03 -0.04 3.95 3.92 1f6fA1 SER 63 HB3 -0.02 -0.03 0.04 -0.04 3.93 3.87 1f6fA1 SER 64 H -0.03 0.15 -0.48 -0.55 8.46 7.55 1f6fA1 SER 64 HA -0.00 0.05 0.37 -0.75 4.49 4.16 1f6fA1 SER 64 HB2 0.00 -0.02 0.03 -0.04 3.95 3.92 1f6fA1 SER 64 HB3 0.00 -0.02 0.05 -0.04 3.93 3.92 1f6fA1 ILE 65 H -0.01 0.33 -0.30 -0.55 8.25 7.72 1f6fA1 ILE 65 HA 0.02 0.01 0.52 -0.75 4.18 3.97 1f6fA1 ILE 65 HB 0.02 0.10 0.12 -0.04 1.89 2.09 1f6fA1 ILE 65 HG12 0.03 0.02 0.01 -0.04 1.49 1.51 1f6fA1 ILE 65 HG13 -0.01 -0.09 0.05 -0.04 1.21 1.12 1f6fA1 ILE 65 HG23 0.04 0.01 -0.11 -0.04 0.93 0.82 1f6fA1 ILE 65 HD13 0.03 -0.01 -0.04 -0.04 0.88 0.81 1f6fA1 THR 66 H 0.01 0.10 0.13 -0.55 8.28 7.97 1f6fA1 THR 66 HA 0.01 0.14 0.60 -0.75 4.39 4.39 1f6fA1 THR 66 HB 0.00 -0.05 0.10 -0.04 4.32 4.33 1f6fA1 THR 66 HG23 0.00 -0.01 -0.11 -0.04 1.22 1.06 1f6fA1 THR 67 H 0.03 0.16 0.15 -0.55 8.28 8.07 1f6fA1 THR 67 HA -0.00 0.23 0.91 -0.75 4.39 4.78 1f6fA1 THR 67 HB 0.25 0.08 -0.02 -0.04 4.32 4.59 1f6fA1 THR 67 HG23 0.13 0.03 -0.25 -0.04 1.22 1.09 1f6fA1 PRO 68 HA 0.00 0.01 0.57 -0.51 4.44 4.52 1f6fA1 PRO 68 HB2 -0.01 -0.06 -0.22 -0.04 2.28 1.95 1f6fA1 PRO 68 HB3 -0.05 0.10 -0.11 -0.04 2.02 1.92 1f6fA1 PRO 68 HG2 -0.09 0.01 0.14 -0.04 2.03 2.05 1f6fA1 PRO 68 HG3 -0.24 0.10 0.07 -0.04 2.03 1.93 1f6fA1 PRO 68 HD2 -0.19 0.11 0.19 -0.04 3.68 3.75 1f6fA1 PRO 68 HD3 -0.13 0.16 0.08 -0.04 3.65 3.72 1f6fA1 ASN 69 H 0.03 0.11 0.13 -0.55 8.53 8.25 1f6fA1 ASN 69 HA 0.06 0.26 0.83 -0.75 4.76 5.15 1f6fA1 ASN 69 HB2 0.02 -0.03 0.03 -0.04 2.88 2.86 1f6fA1 ASN 69 HB3 0.02 -0.00 0.13 -0.04 2.79 2.89 1f6fA1 ASN 69 HD21 0.02 0.03 -0.03 -0.04 7.03 7.01 1f6fA1 ASN 69 HD22 0.02 -0.04 -0.01 -0.04 7.74 7.67 1f6fA1 SER 70 H 0.02 0.15 0.00 -0.55 8.46 8.09 1f6fA1 SER 70 HA 0.00 0.24 0.76 -0.75 4.49 4.74 1f6fA1 SER 70 HB2 -0.00 -0.02 0.12 -0.04 3.95 4.01 1f6fA1 SER 70 HB3 0.00 0.13 -0.05 -0.04 3.93 3.96 1f6fA1 LYS 71 H -0.00 0.20 0.12 -0.55 8.42 8.19 1f6fA1 LYS 71 HA 0.00 0.15 0.38 -0.75 4.32 4.09 1f6fA1 LYS 71 HB2 -0.01 0.06 0.11 -0.04 1.87 1.99 1f6fA1 LYS 71 HB3 -0.01 -0.04 0.11 -0.04 1.79 1.81 1f6fA1 LYS 71 HG2 -0.01 0.01 -0.20 -0.04 1.46 1.21 1f6fA1 LYS 71 HG3 -0.02 0.04 0.01 -0.04 1.46 1.45 1f6fA1 LYS 71 HD2 -0.02 0.04 -0.02 -0.04 1.69 1.65 1f6fA1 LYS 71 HD3 -0.02 -0.01 -0.00 -0.04 1.68 1.61 1f6fA1 LYS 71 HE2 -0.01 -0.04 -0.06 -0.04 2.99 2.84 1f6fA1 LYS 71 HE3 -0.02 0.03 -0.05 -0.04 2.99 2.91 1f6fA1 ALA 72 H -0.01 0.10 -0.04 -0.55 8.40 7.91 1f6fA1 ALA 72 HA -0.01 0.12 0.38 -0.75 4.34 4.07 1f6fA1 ALA 72 HB3 -0.01 0.01 0.06 -0.04 1.41 1.43 1f6fA1 GLU 73 H -0.01 0.02 -0.30 -0.55 8.60 7.77 1f6fA1 GLU 73 HA -0.02 0.11 0.36 -0.75 4.29 3.98 1f6fA1 GLU 73 HB2 -0.01 0.00 0.04 -0.04 2.09 2.08 1f6fA1 GLU 73 HB3 -0.00 -0.06 0.04 -0.04 1.99 1.93 1f6fA1 GLU 73 HG2 -0.02 0.01 -0.15 -0.04 2.34 2.13 1f6fA1 GLU 73 HG3 -0.02 0.05 0.01 -0.04 2.34 2.33 1f6fA1 ALA 74 H -0.00 0.31 -0.20 -0.55 8.40 7.96 1f6fA1 ALA 74 HA -0.06 0.07 0.52 -0.75 4.34 4.12 1f6fA1 ALA 74 HB3 0.05 0.02 0.01 -0.04 1.41 1.44 1f6fA1 ILE 75 H -0.02 0.58 -0.03 -0.55 8.25 8.23 1f6fA1 ILE 75 HA -0.04 0.05 0.41 -0.75 4.18 3.85 1f6fA1 ILE 75 HB -0.02 0.13 0.14 -0.04 1.89 2.10 1f6fA1 ILE 75 HG12 -0.02 -0.06 -0.01 -0.04 1.49 1.36 1f6fA1 ILE 75 HG13 -0.03 0.03 0.03 -0.04 1.21 1.20 1f6fA1 ILE 75 HG23 -0.02 -0.01 -0.15 -0.04 0.93 0.70 1f6fA1 ILE 75 HD13 -0.02 -0.01 -0.03 -0.04 0.88 0.77 1f6fA1 ASN 76 H -0.03 0.20 -0.39 -0.55 8.53 7.76 1f6fA1 ASN 76 HA -0.03 0.08 0.46 -0.75 4.76 4.51 1f6fA1 ASN 76 HB2 -0.02 0.01 0.06 -0.04 2.88 2.88 1f6fA1 ASN 76 HB3 -0.02 -0.08 0.02 -0.04 2.79 2.67 1f6fA1 ASN 76 HD21 -0.01 -0.07 -0.05 -0.04 7.03 6.86 1f6fA1 ASN 76 HD22 -0.02 -0.07 -0.09 -0.04 7.74 7.53 1f6fA1 THR 77 H -0.06 0.33 -0.44 -0.55 8.28 7.56 1f6fA1 THR 77 HA -0.05 -0.08 0.46 -0.75 4.39 3.96 1f6fA1 THR 77 HB -0.13 0.08 0.11 -0.04 4.32 4.34 1f6fA1 THR 77 HG23 -0.11 0.00 -0.05 -0.04 1.22 1.02 1f6fA1 GLU 78 H -0.04 0.06 0.21 -0.55 8.60 8.29 1f6fA1 GLU 78 HA -0.02 0.12 0.50 -0.75 4.29 4.14 1f6fA1 GLU 78 HB2 -0.01 0.11 0.17 -0.04 2.09 2.32 1f6fA1 GLU 78 HB3 -0.03 0.01 0.22 -0.04 1.99 2.15 1f6fA1 GLU 78 HG2 -0.02 -0.34 -0.12 -0.04 2.34 1.81 1f6fA1 GLU 78 HG3 -0.00 0.02 0.05 -0.04 2.34 2.37 1f6fA1 ASP 79 H 0.02 0.20 0.19 -0.55 8.40 8.26 1f6fA1 ASP 79 HA -0.11 0.11 0.37 -0.75 4.63 4.25 1f6fA1 ASP 79 HB2 0.04 0.02 0.08 -0.04 2.71 2.82 1f6fA1 ASP 79 HB3 0.03 0.09 0.14 -0.04 2.70 2.93 1f6fA1 LYS 80 H 0.01 0.07 -0.22 -0.55 8.42 7.73 1f6fA1 LYS 80 HA 0.11 0.12 0.43 -0.75 4.32 4.22 1f6fA1 LYS 80 HB2 -0.07 -0.06 0.07 -0.04 1.87 1.77 1f6fA1 LYS 80 HB3 -0.08 0.05 -0.02 -0.04 1.79 1.69 1f6fA1 LYS 80 HG2 -0.70 0.07 0.03 -0.04 1.46 0.82 1f6fA1 LYS 80 HG3 -0.50 -0.03 0.02 -0.04 1.46 0.91 1f6fA1 LYS 80 HD2 -0.13 -0.03 0.02 -0.04 1.69 1.50 1f6fA1 LYS 80 HD3 -0.16 0.01 0.01 -0.04 1.68 1.49 1f6fA1 LYS 80 HE2 -0.59 0.05 -0.01 -0.04 2.99 2.41 1f6fA1 LYS 80 HE3 -0.13 -0.00 0.01 -0.04 2.99 2.82 1f6fA1 ILE 81 H -0.02 0.16 -0.23 -0.55 8.25 7.61 1f6fA1 ILE 81 HA -0.00 0.07 0.50 -0.75 4.18 3.99 1f6fA1 ILE 81 HB -0.06 0.11 0.08 -0.04 1.89 1.98 1f6fA1 ILE 81 HG12 -0.02 0.03 0.00 -0.04 1.49 1.46 1f6fA1 ILE 81 HG13 -0.03 -0.09 0.02 -0.04 1.21 1.08 1f6fA1 ILE 81 HG23 -0.05 0.01 -0.05 -0.04 0.93 0.79 1f6fA1 ILE 81 HD13 -0.03 0.00 0.03 -0.04 0.88 0.84 1f6fA1 LEU 82 H -0.10 0.40 -0.18 -0.55 8.37 7.94 1f6fA1 LEU 82 HA -0.22 0.03 0.42 -0.75 4.35 3.83 1f6fA1 LEU 82 HB2 -0.26 0.06 0.11 -0.04 1.64 1.51 1f6fA1 LEU 82 HB3 -0.22 -0.02 -0.02 -0.04 1.64 1.34 1f6fA1 LEU 82 HG -0.19 0.02 -0.09 -0.04 1.64 1.35 1f6fA1 LEU 82 HD13 -0.15 0.03 -0.05 -0.04 0.93 0.72 1f6fA1 LEU 82 HD23 -0.45 -0.01 0.03 -0.04 0.89 0.42 1f6fA1 PHE 83 H -0.03 0.49 -0.15 -0.55 8.34 8.10 1f6fA1 PHE 83 HA 0.05 0.00 0.35 -0.75 4.62 4.27 1f6fA1 PHE 83 HB2 0.03 0.16 0.16 -0.04 3.15 3.46 1f6fA1 PHE 83 HB3 0.04 -0.02 -0.04 -0.04 3.06 3.00 1f6fA1 PHE 83 HD2 0.09 0.00 -0.00 -0.04 7.28 7.33 1f6fA1 PHE 83 HE2 0.12 -0.03 -0.06 -0.04 7.38 7.37 1f6fA1 PHE 83 HZ 0.23 0.01 -0.10 -0.04 7.32 7.41 1f6fA1 LYS 84 H 0.15 0.40 -0.18 -0.55 8.42 8.24 1f6fA1 LYS 84 HA 0.09 -0.01 0.39 -0.75 4.32 4.03 1f6fA1 LYS 84 HB2 0.04 0.11 0.18 -0.04 1.87 2.16 1f6fA1 LYS 84 HB3 0.05 -0.05 0.03 -0.04 1.79 1.79 1f6fA1 LYS 84 HG2 0.08 0.07 0.12 -0.04 1.46 1.68 1f6fA1 LYS 84 HG3 0.03 -0.04 0.02 -0.04 1.46 1.43 1f6fA1 LYS 84 HD2 0.04 -0.05 0.08 -0.04 1.69 1.72 1f6fA1 LYS 84 HD3 0.06 -0.07 0.05 -0.04 1.68 1.67 1f6fA1 LYS 84 HE2 0.02 0.44 0.12 -0.04 2.99 3.54 1f6fA1 LYS 84 HE3 0.02 -0.04 -0.01 -0.04 2.99 2.92 1f6fA1 LEU 85 H 0.02 0.59 -0.14 -0.55 8.37 8.30 1f6fA1 LEU 85 HA 0.06 -0.01 0.42 -0.75 4.35 4.06 1f6fA1 LEU 85 HB2 -0.05 0.13 0.16 -0.04 1.64 1.84 1f6fA1 LEU 85 HB3 0.07 -0.06 0.00 -0.04 1.64 1.61 1f6fA1 LEU 85 HG -0.05 0.20 0.08 -0.04 1.64 1.83 1f6fA1 LEU 85 HD13 -0.19 -0.02 0.01 -0.04 0.93 0.69 1f6fA1 LEU 85 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81 1f6fA1 VAL 86 H 0.10 0.52 -0.16 -0.55 8.24 8.15 1f6fA1 VAL 86 HA 0.13 -0.00 0.45 -0.75 4.13 3.96 1f6fA1 VAL 86 HB 0.15 0.14 0.17 -0.04 2.12 2.53 1f6fA1 VAL 86 HG13 0.10 -0.02 -0.10 -0.04 0.97 0.90 1f6fA1 VAL 86 HG23 0.19 0.00 0.00 -0.04 0.95 1.11 1f6fA1 ILE 87 H 0.08 0.64 -0.01 -0.55 8.25 8.41 1f6fA1 ILE 87 HA -0.12 -0.01 0.47 -0.75 4.18 3.77 1f6fA1 ILE 87 HB 0.04 0.11 0.12 -0.04 1.89 2.11 1f6fA1 ILE 87 HG12 -0.04 -0.05 -0.03 -0.04 1.49 1.33 1f6fA1 ILE 87 HG13 0.07 0.06 0.02 -0.04 1.21 1.32 1f6fA1 ILE 87 HG23 -0.09 -0.02 -0.12 -0.04 0.93 0.66 1f6fA1 ILE 87 HD13 0.02 0.00 -0.16 -0.04 0.88 0.70 1f6fA1 SER 88 H 0.05 0.59 -0.08 -0.55 8.46 8.48 1f6fA1 SER 88 HA 0.06 0.08 0.64 -0.75 4.49 4.51 1f6fA1 SER 88 HB2 0.18 -0.07 0.03 -0.04 3.95 4.06 1f6fA1 SER 88 HB3 0.16 0.05 0.03 -0.04 3.93 4.13 1f6fA1 LEU 89 H 0.06 0.52 -0.16 -0.55 8.37 8.24 1f6fA1 LEU 89 HA 0.07 -0.00 0.46 -0.75 4.35 4.13 1f6fA1 LEU 89 HB2 0.11 0.14 0.19 -0.04 1.64 2.03 1f6fA1 LEU 89 HB3 0.17 -0.07 -0.03 -0.04 1.64 1.67 1f6fA1 LEU 89 HG 0.10 0.11 0.08 -0.04 1.64 1.89 1f6fA1 LEU 89 HD13 0.14 -0.01 -0.07 -0.04 0.93 0.94 1f6fA1 LEU 89 HD23 0.10 -0.02 0.01 -0.04 0.89 0.94 1f6fA1 LEU 90 H 0.01 0.51 -0.17 -0.55 8.37 8.17 1f6fA1 LEU 90 HA 0.15 0.01 0.41 -0.75 4.35 4.17 1f6fA1 LEU 90 HB2 -0.10 0.14 0.17 -0.04 1.64 1.81 1f6fA1 LEU 90 HB3 -0.05 -0.03 -0.01 -0.04 1.64 1.52 1f6fA1 LEU 90 HG 0.04 0.02 0.03 -0.04 1.64 1.69 1f6fA1 LEU 90 HD13 -0.00 -0.01 -0.10 -0.04 0.93 0.78 1f6fA1 LEU 90 HD23 0.03 0.00 0.04 -0.04 0.89 0.92 1f6fA1 HIS 91 H -0.18 0.46 -0.18 -0.55 8.41 7.96 1f6fA1 HIS 91 HA -0.21 -0.00 0.40 -0.75 4.63 4.07 1f6fA1 HIS 91 HB2 -0.70 0.11 0.20 -0.04 3.26 2.83 1f6fA1 HIS 91 HB3 -1.60 -0.06 0.02 -0.04 3.20 1.52 1f6fA1 HIS 91 HD2 -0.00 0.01 -0.08 -0.04 6.97 6.85 1f6fA1 HIS 91 HE1 -0.01 -0.03 -0.03 -0.04 7.75 7.64 1f6fA1 SER 92 H -0.15 0.53 -0.30 -0.55 8.46 7.98 1f6fA1 SER 92 HA 0.02 0.06 0.35 -0.75 4.49 4.16 1f6fA1 SER 92 HB2 -0.20 0.15 0.06 -0.04 3.95 3.93 1f6fA1 SER 92 HB3 -0.18 -0.15 0.04 -0.04 3.93 3.60 1f6fA1 TRP 93 H 0.18 0.43 -0.52 -0.55 7.97 7.52 1f6fA1 TRP 93 HA 0.15 0.15 1.04 -0.75 4.62 5.21 1f6fA1 TRP 93 HB2 0.04 0.15 0.06 -0.04 3.23 3.44 1f6fA1 TRP 93 HB3 0.06 -0.09 0.07 -0.04 3.23 3.22 1f6fA1 TRP 93 HD1 0.00 0.36 -0.04 -0.04 7.22 7.50 1f6fA1 TRP 93 HE1 -0.06 -0.04 -0.06 -0.04 10.20 10.00 1f6fA1 TRP 93 HE3 0.06 -0.06 0.04 -0.04 7.59 7.59 1f6fA1 TRP 93 HZ2 -0.08 -0.04 -0.15 -0.04 7.44 7.12 1f6fA1 TRP 93 HZ3 -0.10 -0.01 0.01 -0.04 7.13 6.99 1f6fA1 TRP 93 HH2 -0.14 -0.05 -0.05 -0.04 7.19 6.91 1f6fA1 ASP 94 H 0.14 0.43 -0.04 -0.55 8.40 8.39 1f6fA1 ASP 94 HA 0.17 0.05 0.42 -0.75 4.63 4.51 1f6fA1 ASP 94 HB2 0.10 0.10 0.16 -0.04 2.71 3.03 1f6fA1 ASP 94 HB3 0.09 0.03 0.12 -0.04 2.70 2.90 1f6fA1 GLU 95 H 0.13 0.21 -0.14 -0.55 8.60 8.26 1f6fA1 GLU 95 HA 0.19 0.08 0.49 -0.75 4.29 4.30 1f6fA1 GLU 95 HB2 0.12 0.08 0.12 -0.04 2.09 2.36 1f6fA1 GLU 95 HB3 0.15 -0.02 -0.05 -0.04 1.99 2.02 1f6fA1 GLU 95 HG2 0.13 -0.01 0.03 -0.04 2.34 2.45 1f6fA1 GLU 95 HG3 0.11 0.05 0.02 -0.04 2.34 2.48 1f6fA1 PRO 96 HA 0.20 0.03 0.48 -0.51 4.44 4.64 1f6fA1 PRO 96 HB2 0.34 0.11 0.05 -0.04 2.28 2.74 1f6fA1 PRO 96 HB3 0.34 -0.02 0.10 -0.04 2.02 2.40 1f6fA1 PRO 96 HG2 -0.42 0.14 0.14 -0.04 2.03 1.85 1f6fA1 PRO 96 HG3 -0.05 -0.07 0.13 -0.04 2.03 1.99 1f6fA1 PRO 96 HD2 0.10 0.13 -0.19 -0.04 3.68 3.69 1f6fA1 PRO 96 HD3 0.04 0.06 0.11 -0.04 3.65 3.82 1f6fA1 LEU 97 H 0.27 0.52 -0.34 -0.55 8.37 8.28 1f6fA1 LEU 97 HA 0.18 -0.01 0.48 -0.75 4.35 4.24 1f6fA1 LEU 97 HB2 0.21 0.19 0.12 -0.04 1.64 2.11 1f6fA1 LEU 97 HB3 0.15 -0.03 -0.02 -0.04 1.64 1.71 1f6fA1 LEU 97 HG 0.30 -0.01 0.02 -0.04 1.64 1.91 1f6fA1 LEU 97 HD13 0.14 -0.00 -0.10 -0.04 0.93 0.93 1f6fA1 LEU 97 HD23 0.11 -0.00 0.03 -0.04 0.89 0.98 1f6fA1 HIS 98 H 0.25 0.39 -0.18 -0.55 8.41 8.32 1f6fA1 HIS 98 HA 0.03 0.01 0.44 -0.75 4.63 4.35 1f6fA1 HIS 98 HB2 0.04 0.10 0.19 -0.04 3.26 3.54 1f6fA1 HIS 98 HB3 0.03 0.14 0.28 -0.04 3.20 3.61 1f6fA1 HIS 98 HD2 -0.02 -0.01 0.03 -0.04 6.97 6.93 1f6fA1 HIS 98 HE1 -0.13 -0.02 -0.04 -0.04 7.75 7.52 1f6fA1 HIS 99 H 0.17 0.49 -0.12 -0.55 8.41 8.41 1f6fA1 HIS 99 HA -0.19 0.03 0.38 -0.75 4.63 4.10 1f6fA1 HIS 99 HB2 -0.04 0.09 0.15 -0.04 3.26 3.42 1f6fA1 HIS 99 HB3 -0.12 0.01 -0.02 -0.04 3.20 3.03 1f6fA1 HIS 99 HD2 -0.11 0.00 -0.03 -0.04 6.97 6.78 1f6fA1 HIS 99 HE1 0.05 -0.02 -0.04 -0.04 7.75 7.69 1f6fA1 ALA 100 H 0.10 0.47 -0.17 -0.55 8.40 8.26 1f6fA1 ALA 100 HA 0.07 0.04 0.46 -0.75 4.34 4.14 1f6fA1 ALA 100 HB3 0.10 0.02 0.09 -0.04 1.41 1.58 1f6fA1 VAL 101 H 0.09 0.66 -0.09 -0.55 8.24 8.34 1f6fA1 VAL 101 HA 0.11 -0.03 0.37 -0.75 4.13 3.82 1f6fA1 VAL 101 HB 0.06 0.17 0.14 -0.04 2.12 2.45 1f6fA1 VAL 101 HG13 0.05 -0.01 -0.14 -0.04 0.97 0.83 1f6fA1 VAL 101 HG23 0.10 -0.00 -0.06 -0.04 0.95 0.95 1f6fA1 THR 102 H -0.06 0.38 -0.39 -0.55 8.28 7.66 1f6fA1 THR 102 HA -0.03 0.04 0.43 -0.75 4.39 4.07 1f6fA1 THR 102 HB -0.17 0.13 0.12 -0.04 4.32 4.35 1f6fA1 THR 102 HG23 -0.08 -0.02 -0.10 -0.04 1.22 0.99 1f6fA1 GLU 103 H 0.07 0.38 -0.23 -0.55 8.60 8.28 1f6fA1 GLU 103 HA 0.07 0.05 0.55 -0.75 4.29 4.20 1f6fA1 GLU 103 HB2 0.13 -0.02 0.03 -0.04 2.09 2.20 1f6fA1 GLU 103 HB3 0.30 0.09 0.21 -0.04 1.99 2.54 1f6fA1 GLU 103 HG2 0.47 0.18 0.04 -0.04 2.34 3.00 1f6fA1 GLU 103 HG3 0.22 -0.07 -0.29 -0.04 2.34 2.16 1f6fA1 LEU 104 H 0.15 0.57 -0.03 -0.55 8.37 8.52 1f6fA1 LEU 104 HA 0.04 0.04 0.31 -0.75 4.35 3.99 1f6fA1 LEU 104 HB2 0.12 0.10 -0.00 -0.04 1.64 1.81 1f6fA1 LEU 104 HB3 0.07 -0.12 -0.02 -0.04 1.64 1.53 1f6fA1 LEU 104 HG 0.16 0.06 -0.02 -0.04 1.64 1.80 1f6fA1 LEU 104 HD13 0.30 -0.03 -0.21 -0.04 0.93 0.94 1f6fA1 LEU 104 HD23 -0.08 -0.03 -0.04 -0.04 0.89 0.70 1f6fA1 ALA 105 H 0.05 0.17 -0.79 -0.55 8.40 7.28 1f6fA1 ALA 105 HA 0.03 0.04 0.80 -0.75 4.34 4.46 1f6fA1 ALA 105 HB3 0.03 0.03 0.08 -0.04 1.41 1.50 1f6fA1 ASN 106 H 0.03 0.24 -0.26 -0.55 8.53 7.99 1f6fA1 ASN 106 HA 0.02 0.06 0.21 -0.75 4.76 4.30 1f6fA1 ASN 106 HB2 0.02 0.10 -0.16 -0.04 2.88 2.80 1f6fA1 ASN 106 HB3 0.02 -0.07 0.08 -0.04 2.79 2.78 1f6fA1 ASN 106 HD21 0.02 -0.04 -0.05 -0.04 7.03 6.92 1f6fA1 ASN 106 HD22 0.02 0.01 -0.14 -0.04 7.74 7.60 1f6fA1 PRO 112 HA 0.01 0.03 0.19 -0.51 4.44 4.17 1f6fA1 PRO 112 HB2 0.01 -0.18 0.20 -0.04 2.28 2.27 1f6fA1 PRO 112 HB3 0.01 0.08 0.10 -0.04 2.02 2.17 1f6fA1 PRO 112 HG2 0.04 -0.22 0.10 -0.04 2.03 1.90 1f6fA1 PRO 112 HG3 0.04 0.09 0.07 -0.04 2.03 2.19 1f6fA1 PRO 112 HD2 0.03 0.04 0.06 -0.04 3.68 3.77 1f6fA1 PRO 112 HD3 0.03 0.06 0.08 -0.04 3.65 3.78 1f6fA1 ALA 113 H 0.01 0.16 0.13 -0.55 8.40 8.14 1f6fA1 ALA 113 HA 0.00 0.16 0.63 -0.75 4.34 4.39 1f6fA1 ALA 113 HB3 -0.01 0.03 0.07 -0.04 1.41 1.46 1f6fA1 LEU 114 H 0.01 0.13 0.02 -0.55 8.37 7.99 1f6fA1 LEU 114 HA -0.03 0.04 0.37 -0.75 4.35 3.98 1f6fA1 LEU 114 HB2 0.06 0.02 0.07 -0.04 1.64 1.75 1f6fA1 LEU 114 HB3 0.11 0.05 -0.02 -0.04 1.64 1.74 1f6fA1 LEU 114 HG 0.03 -0.07 0.07 -0.04 1.64 1.63 1f6fA1 LEU 114 HD13 0.15 0.03 -0.03 -0.04 0.93 1.05 1f6fA1 LEU 114 HD23 -0.21 0.00 -0.01 -0.04 0.89 0.63 1f6fA1 LEU 115 H 0.05 0.17 -0.30 -0.55 8.37 7.74 1f6fA1 LEU 115 HA 0.09 0.03 0.27 -0.75 4.35 3.98 1f6fA1 LEU 115 HB2 0.05 0.12 0.02 -0.04 1.64 1.80 1f6fA1 LEU 115 HB3 0.04 0.09 0.02 -0.04 1.64 1.75 1f6fA1 LEU 115 HG 0.05 -0.06 -0.27 -0.04 1.64 1.32 1f6fA1 LEU 115 HD13 0.06 -0.02 -0.08 -0.04 0.93 0.85 1f6fA1 LEU 115 HD23 0.04 0.07 0.06 -0.04 0.89 1.01 1f6fA1 THR 116 H 0.03 0.25 -0.35 -0.55 8.28 7.66 1f6fA1 THR 116 HA 0.04 0.06 0.44 -0.75 4.39 4.17 1f6fA1 THR 116 HB 0.02 0.05 0.12 -0.04 4.32 4.47 1f6fA1 THR 116 HG23 0.01 0.05 0.14 -0.04 1.22 1.37 1f6fA1 LYS 117 H 0.01 0.50 0.01 -0.55 8.42 8.38 1f6fA1 LYS 117 HA -0.01 0.04 0.58 -0.75 4.32 4.18 1f6fA1 LYS 117 HB2 -0.03 0.07 0.11 -0.04 1.87 1.97 1f6fA1 LYS 117 HB3 -0.06 -0.04 0.06 -0.04 1.79 1.71 1f6fA1 LYS 117 HG2 -0.05 -0.02 0.01 -0.04 1.46 1.36 1f6fA1 LYS 117 HG3 -0.03 0.09 0.03 -0.04 1.46 1.51 1f6fA1 LYS 117 HD2 -0.09 -0.01 -0.10 -0.04 1.69 1.45 1f6fA1 LYS 117 HD3 -0.10 0.02 0.01 -0.04 1.68 1.57 1f6fA1 LYS 117 HE2 -0.04 -0.02 -0.06 -0.04 2.99 2.83 1f6fA1 LYS 117 HE3 -0.07 -0.00 -0.06 -0.04 2.99 2.82 1f6fA1 ALA 118 H 0.07 0.62 -0.14 -0.55 8.40 8.40 1f6fA1 ALA 118 HA 0.10 -0.01 0.38 -0.75 4.34 4.05 1f6fA1 ALA 118 HB3 0.16 0.04 0.04 -0.04 1.41 1.61 1f6fA1 GLN 119 H 0.06 0.42 -0.25 -0.55 8.47 8.16 1f6fA1 GLN 119 HA 0.07 0.06 0.41 -0.75 4.36 4.15 1f6fA1 GLN 119 HB2 0.05 0.11 0.13 -0.04 2.15 2.39 1f6fA1 GLN 119 HB3 0.05 -0.05 0.02 -0.04 2.02 2.00 1f6fA1 GLN 119 HG2 0.06 -0.04 0.02 -0.04 2.40 2.40 1f6fA1 GLN 119 HG3 0.06 0.19 0.09 -0.04 2.39 2.69 1f6fA1 GLN 119 HE21 0.04 -0.01 -0.02 -0.04 6.97 6.93 1f6fA1 GLN 119 HE22 0.05 0.00 -0.02 -0.04 7.69 7.68 1f6fA1 GLU 120 H 0.04 0.35 -0.22 -0.55 8.60 8.23 1f6fA1 GLU 120 HA 0.06 0.05 0.54 -0.75 4.29 4.19 1f6fA1 GLU 120 HB2 0.03 0.11 0.23 -0.04 2.09 2.42 1f6fA1 GLU 120 HB3 0.08 -0.05 -0.03 -0.04 1.99 1.95 1f6fA1 GLU 120 HG2 0.06 0.02 0.04 -0.04 2.34 2.42 1f6fA1 GLU 120 HG3 0.07 -0.00 0.03 -0.04 2.34 2.39 1f6fA1 ILE 121 H 0.02 0.67 0.01 -0.55 8.25 8.40 1f6fA1 ILE 121 HA 0.01 0.00 0.47 -0.75 4.18 3.91 1f6fA1 ILE 121 HB -0.05 0.01 0.10 -0.04 1.89 1.91 1f6fA1 ILE 121 HG12 -0.04 0.01 -0.10 -0.04 1.49 1.32 1f6fA1 ILE 121 HG13 -0.04 -0.08 0.11 -0.04 1.21 1.16 1f6fA1 ILE 121 HG23 0.02 0.04 0.01 -0.04 0.93 0.96 1f6fA1 ILE 121 HD13 -0.12 0.01 0.01 -0.04 0.88 0.75 1f6fA1 LYS 122 H 0.06 0.48 -0.29 -0.55 8.42 8.11 1f6fA1 LYS 122 HA 0.09 0.02 0.36 -0.75 4.32 4.03 1f6fA1 LYS 122 HB2 0.10 0.05 0.09 -0.04 1.87 2.08 1f6fA1 LYS 122 HB3 0.08 0.12 0.10 -0.04 1.79 2.05 1f6fA1 LYS 122 HG2 0.08 -0.02 -0.16 -0.04 1.46 1.31 1f6fA1 LYS 122 HG3 0.11 -0.04 0.05 -0.04 1.46 1.54 1f6fA1 LYS 122 HD2 0.13 -0.01 -0.20 -0.04 1.69 1.57 1f6fA1 LYS 122 HD3 0.10 0.01 -0.06 -0.04 1.68 1.70 1f6fA1 LYS 122 HE2 0.12 0.15 0.10 -0.04 2.99 3.32 1f6fA1 LYS 122 HE3 0.17 -0.06 0.01 -0.04 2.99 3.07 1f6fA1 GLU 123 H 0.06 0.40 -0.24 -0.55 8.60 8.27 1f6fA1 GLU 123 HA 0.05 0.05 0.49 -0.75 4.29 4.13 1f6fA1 GLU 123 HB2 0.06 0.04 0.10 -0.04 2.09 2.25 1f6fA1 GLU 123 HB3 0.04 -0.06 0.08 -0.04 1.99 2.01 1f6fA1 GLU 123 HG2 0.06 0.80 0.36 -0.04 2.34 3.52 1f6fA1 GLU 123 HG3 0.05 -0.09 0.04 -0.04 2.34 2.29 1f6fA1 LYS 124 H 0.07 0.64 -0.04 -0.55 8.42 8.53 1f6fA1 LYS 124 HA 0.05 0.03 0.56 -0.75 4.32 4.20 1f6fA1 LYS 124 HB2 0.10 0.06 0.09 -0.04 1.87 2.08 1f6fA1 LYS 124 HB3 0.11 -0.06 0.07 -0.04 1.79 1.87 1f6fA1 LYS 124 HG2 0.16 0.30 0.08 -0.04 1.46 1.96 1f6fA1 LYS 124 HG3 0.38 -0.05 -0.01 -0.04 1.46 1.74 1f6fA1 LYS 124 HD2 0.03 -0.04 0.02 -0.04 1.69 1.66 1f6fA1 LYS 124 HD3 0.05 -0.03 -0.12 -0.04 1.68 1.54 1f6fA1 LYS 124 HE2 0.12 0.02 -0.00 -0.04 2.99 3.09 1f6fA1 LYS 124 HE3 -0.05 -0.02 -0.01 -0.04 2.99 2.88 1f6fA1 ALA 125 H 0.05 0.58 -0.24 -0.55 8.40 8.24 1f6fA1 ALA 125 HA 0.03 -0.00 0.48 -0.75 4.34 4.09 1f6fA1 ALA 125 HB3 0.06 0.04 0.10 -0.04 1.41 1.57 1f6fA1 LYS 126 H 0.05 0.38 -0.27 -0.55 8.42 8.02 1f6fA1 LYS 126 HA 0.05 0.03 0.43 -0.75 4.32 4.08 1f6fA1 LYS 126 HB2 0.04 0.15 0.17 -0.04 1.87 2.20 1f6fA1 LYS 126 HB3 0.04 -0.04 0.02 -0.04 1.79 1.77 1f6fA1 LYS 126 HG2 0.06 -0.04 0.04 -0.04 1.46 1.48 1f6fA1 LYS 126 HG3 0.07 0.01 0.03 -0.04 1.46 1.52 1f6fA1 LYS 126 HD2 0.05 -0.04 0.01 -0.04 1.69 1.67 1f6fA1 LYS 126 HD3 0.05 0.09 0.02 -0.04 1.68 1.80 1f6fA1 LYS 126 HE2 0.03 -0.01 0.01 -0.04 2.99 2.99 1f6fA1 LYS 126 HE3 0.03 -0.03 0.00 -0.04 2.99 2.95 1f6fA1 VAL 127 H 0.03 0.34 -0.19 -0.55 8.24 7.88 1f6fA1 VAL 127 HA 0.02 0.03 0.45 -0.75 4.13 3.87 1f6fA1 VAL 127 HB 0.02 0.07 0.22 -0.04 2.12 2.39 1f6fA1 VAL 127 HG13 -0.00 -0.02 -0.12 -0.04 0.97 0.79 1f6fA1 VAL 127 HG23 0.01 0.03 0.05 -0.04 0.95 1.00 1f6fA1 LEU 128 H 0.02 0.68 -0.12 -0.55 8.37 8.41 1f6fA1 LEU 128 HA 0.01 -0.02 0.46 -0.75 4.35 4.05 1f6fA1 LEU 128 HB2 0.02 0.01 0.10 -0.04 1.64 1.73 1f6fA1 LEU 128 HB3 0.02 0.11 0.15 -0.04 1.64 1.88 1f6fA1 LEU 128 HG 0.03 -0.01 -0.15 -0.04 1.64 1.47 1f6fA1 LEU 128 HD13 0.03 -0.03 0.10 -0.04 0.93 0.99 1f6fA1 LEU 128 HD23 0.03 -0.01 -0.05 -0.04 0.89 0.81 1f6fA1 VAL 129 H 0.00 0.62 -0.07 -0.55 8.24 8.25 1f6fA1 VAL 129 HA -0.04 0.00 0.36 -0.75 4.13 3.70 1f6fA1 VAL 129 HB -0.09 -0.03 -0.09 -0.04 2.12 1.87 1f6fA1 VAL 129 HG13 -0.29 -0.01 0.03 -0.04 0.97 0.66 1f6fA1 VAL 129 HG23 0.03 0.13 0.08 -0.04 0.95 1.15 1f6fA1 ASP 130 H 0.01 0.43 -0.34 -0.55 8.40 7.94 1f6fA1 ASP 130 HA 0.01 0.01 0.43 -0.75 4.63 4.32 1f6fA1 ASP 130 HB2 0.02 0.15 0.17 -0.04 2.71 3.01 1f6fA1 ASP 130 HB3 0.00 0.15 0.15 -0.04 2.70 2.95 1f6fA1 GLY 131 H -0.01 0.43 -0.12 -0.55 8.43 8.19 1f6fA1 GLY 131 HA2 -0.04 0.01 0.49 -0.51 4.01 3.97 1f6fA1 GLY 131 HA3 -0.03 0.06 0.33 -0.51 4.01 3.86 1f6fA1 VAL 132 H -0.01 0.58 -0.06 -0.55 8.24 8.20 1f6fA1 VAL 132 HA -0.01 -0.01 0.37 -0.75 4.13 3.72 1f6fA1 VAL 132 HB 0.01 0.09 0.09 -0.04 2.12 2.27 1f6fA1 VAL 132 HG13 0.18 -0.02 -0.02 -0.04 0.97 1.06 1f6fA1 VAL 132 HG23 0.06 0.05 0.00 -0.04 0.95 1.02 1f6fA1 GLU 133 H -0.03 0.49 -0.33 -0.55 8.60 8.18 1f6fA1 GLU 133 HA -0.07 0.02 0.51 -0.75 4.29 4.00 1f6fA1 GLU 133 HB2 -0.02 0.11 0.13 -0.04 2.09 2.27 1f6fA1 GLU 133 HB3 -0.01 -0.05 0.04 -0.04 1.99 1.92 1f6fA1 GLU 133 HG2 -0.00 -0.08 -0.01 -0.04 2.34 2.21 1f6fA1 GLU 133 HG3 -0.02 0.48 0.11 -0.04 2.34 2.88 1f6fA1 VAL 134 H -0.06 0.47 -0.10 -0.55 8.24 8.00 1f6fA1 VAL 134 HA -0.07 0.02 0.42 -0.75 4.13 3.76 1f6fA1 VAL 134 HB -0.07 0.12 0.23 -0.04 2.12 2.37 1f6fA1 VAL 134 HG13 -0.07 -0.02 -0.15 -0.04 0.97 0.69 1f6fA1 VAL 134 HG23 -0.03 0.02 0.06 -0.04 0.95 0.96 1f6fA1 ILE 135 H -0.14 0.56 -0.10 -0.55 8.25 8.02 1f6fA1 ILE 135 HA -0.18 0.03 0.42 -0.75 4.18 3.70 1f6fA1 ILE 135 HB -0.19 0.08 0.10 -0.04 1.89 1.84 1f6fA1 ILE 135 HG12 -0.31 -0.06 -0.04 -0.04 1.49 1.04 1f6fA1 ILE 135 HG13 -0.19 0.18 0.01 -0.04 1.21 1.17 1f6fA1 ILE 135 HG23 -0.37 -0.01 -0.13 -0.04 0.93 0.38 1f6fA1 ILE 135 HD13 -0.61 0.00 -0.19 -0.04 0.88 0.04 1f6fA1 GLN 136 H -0.35 0.52 -0.17 -0.55 8.47 7.93 1f6fA1 GLN 136 HA -1.00 -0.01 0.38 -0.75 4.36 2.98 1f6fA1 GLN 136 HB2 -0.75 0.00 0.13 -0.04 2.15 1.48 1f6fA1 GLN 136 HB3 -0.28 0.11 0.17 -0.04 2.02 1.98 1f6fA1 GLN 136 HG2 -0.19 0.05 -0.31 -0.04 2.40 1.90 1f6fA1 GLN 136 HG3 -0.39 -0.06 0.02 -0.04 2.39 1.92 1f6fA1 GLN 136 HE21 0.03 -0.02 -0.16 -0.04 6.97 6.77 1f6fA1 GLN 136 HE22 0.03 -0.02 -0.06 -0.04 7.69 7.60 1f6fA1 LYS 137 H -0.16 0.56 -0.24 -0.55 8.42 8.02 1f6fA1 LYS 137 HA -0.07 0.12 0.43 -0.75 4.32 4.05 1f6fA1 LYS 137 HB2 -0.07 0.08 0.10 -0.04 1.87 1.95 1f6fA1 LYS 137 HB3 -0.04 -0.09 0.08 -0.04 1.79 1.69 1f6fA1 LYS 137 HG2 -0.04 -0.06 0.04 -0.04 1.46 1.35 1f6fA1 LYS 137 HG3 -0.07 0.23 0.08 -0.04 1.46 1.66 1f6fA1 LYS 137 HD2 -0.03 -0.00 -0.04 -0.04 1.69 1.58 1f6fA1 LYS 137 HD3 -0.02 -0.06 0.03 -0.04 1.68 1.58 1f6fA1 LYS 137 HE2 -0.01 0.01 0.01 -0.04 2.99 2.97 1f6fA1 LYS 137 HE3 -0.02 0.00 -0.01 -0.04 2.99 2.92 1f6fA1 ARG 138 H -0.13 0.31 -0.44 -0.55 8.46 7.64 1f6fA1 ARG 138 HA -0.06 0.02 0.45 -0.75 4.34 4.00 1f6fA1 ARG 138 HB2 -0.08 0.08 0.14 -0.04 1.90 2.00 1f6fA1 ARG 138 HB3 -0.10 0.16 0.20 -0.04 1.80 2.02 1f6fA1 ARG 138 HG2 -0.04 -0.07 -0.03 -0.04 1.67 1.49 1f6fA1 ARG 138 HG3 -0.04 0.00 -0.04 -0.04 1.67 1.55 1f6fA1 ARG 138 HD2 -0.03 -0.01 0.04 -0.04 3.22 3.17 1f6fA1 ARG 138 HD3 -0.05 0.02 0.02 -0.04 3.22 3.16 1f6fA1 ILE 139 H -0.14 0.30 -0.13 -0.55 8.25 7.73 1f6fA1 ILE 139 HA -0.12 0.14 0.78 -0.75 4.18 4.23 1f6fA1 ILE 139 HB -0.10 0.03 0.07 -0.04 1.89 1.85 1f6fA1 ILE 139 HG12 0.01 -0.01 0.00 -0.04 1.49 1.45 1f6fA1 ILE 139 HG13 -0.01 -0.01 -0.07 -0.04 1.21 1.08 1f6fA1 ILE 139 HG23 -0.40 -0.02 -0.09 -0.04 0.93 0.38 1f6fA1 ILE 139 HD13 0.29 -0.02 -0.03 -0.04 0.88 1.07 1f6fA1 HIS 140 H -0.08 0.41 -0.19 -0.55 8.41 8.01 1f6fA1 HIS 140 HA -0.01 0.18 0.84 -0.75 4.63 4.89 1f6fA1 HIS 140 HB2 -0.06 0.06 0.16 -0.04 3.26 3.38 1f6fA1 HIS 140 HB3 -0.01 -0.03 0.05 -0.04 3.20 3.17 1f6fA1 HIS 140 HD2 0.10 0.01 -0.09 -0.04 6.97 6.94 1f6fA1 HIS 140 HE1 0.06 -0.04 -0.01 -0.04 7.75 7.72 1f6fA1 PRO 141 HA -0.00 0.03 0.51 -0.51 4.44 4.47 1f6fA1 PRO 141 HB2 0.01 -0.04 0.04 -0.04 2.28 2.25 1f6fA1 PRO 141 HB3 -0.00 -0.02 0.10 -0.04 2.02 2.05 1f6fA1 PRO 141 HG2 -0.01 -0.03 0.03 -0.04 2.03 1.97 1f6fA1 PRO 141 HG3 -0.02 0.20 0.03 -0.04 2.03 2.20 1f6fA1 PRO 141 HD2 0.01 0.04 0.06 -0.04 3.68 3.75 1f6fA1 PRO 141 HD3 -0.04 0.20 -0.49 -0.04 3.65 3.28 1f6fA1 GLY 142 H 0.00 0.09 0.24 -0.55 8.43 8.21 1f6fA1 GLY 142 HA2 0.01 -0.01 0.35 -0.51 4.01 3.84 1f6fA1 GLY 142 HA3 0.01 0.05 0.43 -0.51 4.01 3.98 1f6fA1 GLU 143 H 0.01 0.15 0.03 -0.55 8.60 8.24 1f6fA1 GLU 143 HA 0.00 0.09 0.65 -0.75 4.29 4.27 1f6fA1 GLU 143 HB2 -0.01 0.04 0.05 -0.04 2.09 2.13 1f6fA1 GLU 143 HB3 -0.01 -0.04 -0.04 -0.04 1.99 1.86 1f6fA1 GLU 143 HG2 0.03 0.13 -0.08 -0.04 2.34 2.38 1f6fA1 GLU 143 HG3 -0.02 -0.04 0.02 -0.04 2.34 2.26 1f6fA1 LYS 144 H 0.01 0.21 0.15 -0.55 8.42 8.23 1f6fA1 LYS 144 HA 0.02 0.16 0.83 -0.75 4.32 4.58 1f6fA1 LYS 144 HB2 0.01 -0.03 0.02 -0.04 1.87 1.83 1f6fA1 LYS 144 HB3 0.02 0.04 -0.04 -0.04 1.79 1.77 1f6fA1 LYS 144 HG2 0.01 0.04 -0.05 -0.04 1.46 1.42 1f6fA1 LYS 144 HG3 0.01 0.06 -0.41 -0.04 1.46 1.08 1f6fA1 LYS 144 HD2 0.01 -0.02 -0.06 -0.04 1.69 1.58 1f6fA1 LYS 144 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.60 1f6fA1 LYS 144 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 1f6fA1 LYS 144 HE3 0.01 0.04 -0.07 -0.04 2.99 2.93 1f6fA1 ASN 145 H 0.05 0.16 0.09 -0.55 8.53 8.28 1f6fA1 ASN 145 HA 0.06 0.11 0.87 -0.75 4.76 5.05 1f6fA1 ASN 145 HB2 0.11 -0.02 0.08 -0.04 2.88 3.02 1f6fA1 ASN 145 HB3 0.15 0.09 -0.02 -0.04 2.79 2.97 1f6fA1 ASN 145 HD21 0.03 0.02 -0.12 -0.04 7.03 6.91 1f6fA1 ASN 145 HD22 0.07 0.00 -0.05 -0.04 7.74 7.72 1f6fA1 GLU 146 H 0.07 0.09 0.13 -0.55 8.60 8.35 1f6fA1 GLU 146 HA 0.04 0.14 0.64 -0.75 4.29 4.35 1f6fA1 GLU 146 HB2 0.05 -0.01 0.07 -0.04 2.09 2.16 1f6fA1 GLU 146 HB3 0.02 0.06 0.13 -0.04 1.99 2.17 1f6fA1 GLU 146 HG2 0.03 -0.02 -0.10 -0.04 2.34 2.21 1f6fA1 GLU 146 HG3 0.02 -0.01 0.03 -0.04 2.34 2.33 1f6fA1 PRO 147 HA -0.14 0.04 0.45 -0.51 4.44 4.28 1f6fA1 PRO 147 HB2 -0.13 0.05 -0.03 -0.04 2.28 2.13 1f6fA1 PRO 147 HB3 -0.10 0.01 0.10 -0.04 2.02 1.99 1f6fA1 PRO 147 HG2 -0.02 0.03 0.04 -0.04 2.03 2.04 1f6fA1 PRO 147 HG3 -0.03 0.02 0.05 -0.04 2.03 2.03 1f6fA1 PRO 147 HD2 0.01 0.05 0.20 -0.04 3.68 3.90 1f6fA1 PRO 147 HD3 -0.01 0.13 0.17 -0.04 3.65 3.89 1f6fA1 TYR 148 H -0.74 0.15 0.20 -0.55 8.29 7.36 1f6fA1 TYR 148 HA 0.02 0.17 0.84 -0.75 4.56 4.84 1f6fA1 TYR 148 HB2 0.04 0.08 0.06 -0.04 3.06 3.20 1f6fA1 TYR 148 HB3 0.07 0.00 0.02 -0.04 2.98 3.03 1f6fA1 TYR 148 HD2 0.06 0.18 -0.13 -0.04 7.15 7.22 1f6fA1 TYR 148 HE2 -0.08 -0.02 -0.05 -0.04 6.85 6.66 1f6fA1 PRO 149 HA 0.03 0.03 0.38 -0.51 4.44 4.36 1f6fA1 PRO 149 HB2 0.06 0.08 -0.03 -0.04 2.28 2.35 1f6fA1 PRO 149 HB3 0.02 0.01 0.11 -0.04 2.02 2.12 1f6fA1 PRO 149 HG2 -0.02 0.01 -0.04 -0.04 2.03 1.94 1f6fA1 PRO 149 HG3 -0.05 0.00 0.05 -0.04 2.03 1.99 1f6fA1 PRO 149 HD2 0.18 0.13 0.17 -0.04 3.68 4.11 1f6fA1 PRO 149 HD3 0.07 0.16 0.15 -0.04 3.65 3.99 1f6fA1 VAL 150 H 0.08 0.19 0.21 -0.55 8.24 8.17 1f6fA1 VAL 150 HA 0.09 0.23 0.92 -0.75 4.13 4.61 1f6fA1 VAL 150 HB 0.00 0.00 0.01 -0.04 2.12 2.10 1f6fA1 VAL 150 HG13 -0.02 -0.03 -0.31 -0.04 0.97 0.57 1f6fA1 VAL 150 HG23 0.01 0.03 -0.03 -0.04 0.95 0.92 1f6fA1 TRP 151 H -0.07 0.25 0.10 -0.55 7.97 7.70 1f6fA1 TRP 151 HA -0.18 0.15 0.86 -0.75 4.62 4.70 1f6fA1 TRP 151 HB2 -1.15 0.04 0.09 -0.04 3.23 2.18 1f6fA1 TRP 151 HB3 -0.49 0.03 0.23 -0.04 3.23 2.96 1f6fA1 TRP 151 HD1 -0.10 0.02 0.07 -0.04 7.22 7.17 1f6fA1 TRP 151 HE1 -0.07 0.07 -0.06 -0.04 10.20 10.10 1f6fA1 TRP 151 HE3 -0.28 0.01 0.04 -0.04 7.59 7.33 1f6fA1 TRP 151 HZ2 -0.08 0.04 -0.08 -0.04 7.44 7.27 1f6fA1 TRP 151 HZ3 -0.19 0.06 -0.00 -0.04 7.13 6.95 1f6fA1 TRP 151 HH2 -0.20 0.11 -0.03 -0.04 7.19 7.03 1f6fA1 SER 152 H 0.05 0.29 0.08 -0.55 8.46 8.33 1f6fA1 SER 152 HA -0.19 0.14 0.46 -0.75 4.49 4.15 1f6fA1 SER 152 HB2 -0.10 0.03 0.04 -0.04 3.95 3.88 1f6fA1 SER 152 HB3 -0.06 0.06 0.07 -0.04 3.93 3.96 1f6fA1 GLU 153 H -0.30 0.12 -0.10 -0.55 8.60 7.77 1f6fA1 GLU 153 HA -0.34 0.13 0.47 -0.75 4.29 3.80 1f6fA1 GLU 153 HB2 -0.06 0.04 0.01 -0.04 2.09 2.03 1f6fA1 GLU 153 HB3 -0.15 0.01 0.18 -0.04 1.99 1.99 1f6fA1 GLU 153 HG2 -0.03 0.04 0.03 -0.04 2.34 2.35 1f6fA1 GLU 153 HG3 0.01 -0.07 0.06 -0.04 2.34 2.30 1f6fA1 GLN 154 H -1.10 0.35 -0.83 -0.55 8.47 6.35 1f6fA1 GLN 154 HA -2.14 0.06 0.38 -0.75 4.36 1.91 1f6fA1 GLN 154 HB2 -0.68 -0.01 0.11 -0.04 2.15 1.52 1f6fA1 GLN 154 HB3 -0.91 0.00 0.10 -0.04 2.02 1.17 1f6fA1 GLN 154 HG2 -0.59 0.07 0.02 -0.04 2.40 1.86 1f6fA1 GLN 154 HG3 -0.85 -0.03 -0.18 -0.04 2.39 1.30 1f6fA1 GLN 154 HE21 -0.11 -0.09 -0.03 -0.04 6.97 6.70 1f6fA1 GLN 154 HE22 -0.26 0.01 0.00 -0.04 7.69 7.40 1f6fA1 SER 155 H -0.50 0.19 -0.46 -0.55 8.46 7.15 1f6fA1 SER 155 HA -0.26 0.12 0.48 -0.75 4.49 4.08 1f6fA1 SER 155 HB2 -0.14 -0.01 -0.01 -0.04 3.95 3.75 1f6fA1 SER 155 HB3 -0.19 0.05 0.07 -0.04 3.93 3.81 1f6fA1 SER 156 H -0.36 0.45 -0.19 -0.55 8.46 7.81 1f6fA1 SER 156 HA -0.10 -0.03 0.33 -0.75 4.49 3.94 1f6fA1 SER 156 HB2 -0.03 0.04 0.06 -0.04 3.95 3.97 1f6fA1 SER 156 HB3 -0.10 -0.05 0.12 -0.04 3.93 3.85 1f6fA1 LEU 157 H -0.27 0.33 -0.60 -0.55 8.37 7.28 1f6fA1 LEU 157 HA -0.11 0.06 0.44 -0.75 4.35 3.98 1f6fA1 LEU 157 HB2 -0.16 0.11 -0.03 -0.04 1.64 1.52 1f6fA1 LEU 157 HB3 -0.25 -0.00 0.01 -0.04 1.64 1.36 1f6fA1 LEU 157 HG -0.30 -0.08 -0.04 -0.04 1.64 1.18 1f6fA1 LEU 157 HD13 -0.12 0.02 -0.04 -0.04 0.93 0.75 1f6fA1 LEU 157 HD23 -0.95 -0.01 -0.13 -0.04 0.89 -0.24 1f6fA1 THR 158 H -0.05 0.45 -0.28 -0.55 8.28 7.84 1f6fA1 THR 158 HA 0.07 0.25 0.94 -0.75 4.39 4.90 1f6fA1 THR 158 HB 0.02 -0.03 0.12 -0.04 4.32 4.38 1f6fA1 THR 158 HG23 0.03 -0.01 -0.10 -0.04 1.22 1.10 1f6fA1 SER 159 H -0.00 0.20 -0.22 -0.55 8.46 7.89 1f6fA1 SER 159 HA -0.00 -0.03 0.35 -0.75 4.49 4.05 1f6fA1 SER 159 HB2 -0.01 -0.01 0.09 -0.04 3.95 3.98 1f6fA1 SER 159 HB3 0.02 0.15 -0.02 -0.04 3.93 4.04 1f6fA1 GLN 160 H 0.01 0.05 0.18 -0.55 8.47 8.16 1f6fA1 GLN 160 HA 0.02 0.20 0.48 -0.75 4.36 4.31 1f6fA1 GLN 160 HB2 0.01 -0.07 0.07 -0.04 2.15 2.12 1f6fA1 GLN 160 HB3 0.01 0.01 0.09 -0.04 2.02 2.09 1f6fA1 GLN 160 HG2 0.01 -0.01 0.10 -0.04 2.40 2.46 1f6fA1 GLN 160 HG3 0.01 -0.02 0.05 -0.04 2.39 2.39 1f6fA1 GLN 160 HE21 0.01 -0.00 0.00 -0.04 6.97 6.94 1f6fA1 GLN 160 HE22 0.01 0.10 -0.02 -0.04 7.69 7.74 1f6fA1 ASP 161 H 0.02 -0.01 -0.14 -0.55 8.40 7.71 1f6fA1 ASP 161 HA 0.02 0.08 0.52 -0.75 4.63 4.50 1f6fA1 ASP 161 HB2 0.02 0.06 0.10 -0.04 2.71 2.84 1f6fA1 ASP 161 HB3 0.02 -0.03 0.11 -0.04 2.70 2.76 1f6fA1 GLU 162 H 0.04 0.19 0.20 -0.55 8.60 8.48 1f6fA1 GLU 162 HA 0.06 0.18 0.28 -0.75 4.29 4.06 1f6fA1 GLU 162 HB2 0.04 -0.04 0.19 -0.04 2.09 2.25 1f6fA1 GLU 162 HB3 0.06 0.02 -0.03 -0.04 1.99 1.99 1f6fA1 GLU 162 HG2 0.06 0.03 0.05 -0.04 2.34 2.44 1f6fA1 GLU 162 HG3 0.05 0.08 0.07 -0.04 2.34 2.50 1f6fA1 ASN 163 H 0.04 0.07 -0.11 -0.55 8.53 7.99 1f6fA1 ASN 163 HA 0.07 0.14 0.49 -0.75 4.76 4.70 1f6fA1 ASN 163 HB2 0.03 -0.05 0.10 -0.04 2.88 2.92 1f6fA1 ASN 163 HB3 0.04 0.06 -0.01 -0.04 2.79 2.84 1f6fA1 ASN 163 HD21 0.02 0.04 0.02 -0.04 7.03 7.07 1f6fA1 ASN 163 HD22 0.02 0.00 0.02 -0.04 7.74 7.74 1f6fA1 VAL 164 H 0.04 0.08 -0.13 -0.55 8.24 7.69 1f6fA1 VAL 164 HA 0.06 0.04 0.33 -0.75 4.13 3.80 1f6fA1 VAL 164 HB 0.03 -0.03 0.09 -0.04 2.12 2.17 1f6fA1 VAL 164 HG13 0.03 0.02 -0.04 -0.04 0.97 0.94 1f6fA1 VAL 164 HG23 0.02 0.02 0.00 -0.04 0.95 0.95 1f6fA1 ARG 165 H 0.08 0.28 -0.61 -0.55 8.46 7.66 1f6fA1 ARG 165 HA 0.12 0.20 0.49 -0.75 4.34 4.40 1f6fA1 ARG 165 HB2 0.09 0.10 -0.08 -0.04 1.90 1.97 1f6fA1 ARG 165 HB3 0.11 0.11 0.08 -0.04 1.80 2.06 1f6fA1 ARG 165 HG2 0.23 -0.11 -0.17 -0.04 1.67 1.58 1f6fA1 ARG 165 HG3 0.24 0.13 -0.04 -0.04 1.67 1.96 1f6fA1 ARG 165 HD2 0.09 0.24 -0.16 -0.04 3.22 3.35 1f6fA1 ARG 165 HD3 0.08 -0.10 -0.08 -0.04 3.22 3.09 1f6fA1 ARG 166 H 0.13 0.48 0.04 -0.55 8.46 8.55 1f6fA1 ARG 166 HA 0.25 0.03 0.44 -0.75 4.34 4.30 1f6fA1 ARG 166 HB2 0.12 0.11 0.24 -0.04 1.90 2.34 1f6fA1 ARG 166 HB3 0.19 -0.03 -0.02 -0.04 1.80 1.90 1f6fA1 ARG 166 HG2 0.02 -0.03 0.07 -0.04 1.67 1.68 1f6fA1 ARG 166 HG3 0.08 0.05 0.08 -0.04 1.67 1.85 1f6fA1 ARG 166 HD2 0.10 -0.04 0.01 -0.04 3.22 3.25 1f6fA1 ARG 166 HD3 0.16 0.02 0.03 -0.04 3.22 3.39 1f6fA1 VAL 167 H 0.14 0.46 -0.20 -0.55 8.24 8.09 1f6fA1 VAL 167 HA 0.17 0.05 0.44 -0.75 4.13 4.04 1f6fA1 VAL 167 HB 0.09 0.08 0.03 -0.04 2.12 2.28 1f6fA1 VAL 167 HG13 0.09 -0.01 -0.13 -0.04 0.97 0.89 1f6fA1 VAL 167 HG23 0.03 0.02 -0.05 -0.04 0.95 0.91 1f6fA1 ALA 168 H 0.15 0.38 -0.44 -0.55 8.40 7.94 1f6fA1 ALA 168 HA 0.21 -0.02 0.36 -0.75 4.34 4.13 1f6fA1 ALA 168 HB3 0.04 0.07 -0.02 -0.04 1.41 1.46 1f6fA1 PHE 169 H 0.25 0.49 -0.13 -0.55 8.34 8.40 1f6fA1 PHE 169 HA -0.30 0.01 0.48 -0.75 4.62 4.06 1f6fA1 PHE 169 HB2 -0.01 0.14 0.14 -0.04 3.15 3.38 1f6fA1 PHE 169 HB3 -0.44 -0.05 -0.00 -0.04 3.06 2.53 1f6fA1 PHE 169 HD2 -0.19 0.08 0.03 -0.04 7.28 7.16 1f6fA1 PHE 169 HE2 0.02 0.12 0.03 -0.04 7.38 7.51 1f6fA1 PHE 169 HZ 0.03 0.03 0.03 -0.04 7.32 7.37 1f6fA1 TYR 170 H 0.24 0.41 -0.30 -0.55 8.29 8.10 1f6fA1 TYR 170 HA -0.06 0.03 0.41 -0.75 4.56 4.18 1f6fA1 TYR 170 HB2 0.30 0.11 0.13 -0.04 3.06 3.56 1f6fA1 TYR 170 HB3 0.08 0.11 0.16 -0.04 2.98 3.29 1f6fA1 TYR 170 HD2 0.19 0.02 -0.06 -0.04 7.15 7.26 1f6fA1 TYR 170 HE2 -0.05 0.00 0.02 -0.04 6.85 6.78 1f6fA1 ARG 171 H 0.15 0.60 -0.11 -0.55 8.46 8.54 1f6fA1 ARG 171 HA -0.05 -0.05 0.41 -0.75 4.34 3.90 1f6fA1 ARG 171 HB2 0.01 0.22 0.15 -0.04 1.90 2.24 1f6fA1 ARG 171 HB3 -0.20 -0.11 -0.02 -0.04 1.80 1.43 1f6fA1 ARG 171 HG2 0.02 -0.20 0.03 -0.04 1.67 1.47 1f6fA1 ARG 171 HG3 0.17 0.01 0.00 -0.04 1.67 1.81 1f6fA1 ARG 171 HD2 0.10 0.04 -0.06 -0.04 3.22 3.26 1f6fA1 ARG 171 HD3 0.14 0.17 -0.08 -0.04 3.22 3.41 1f6fA1 LEU 172 H -0.19 0.42 -0.38 -0.55 8.37 7.67 1f6fA1 LEU 172 HA -0.17 -0.03 0.36 -0.75 4.35 3.75 1f6fA1 LEU 172 HB2 -0.22 0.08 0.11 -0.04 1.64 1.57 1f6fA1 LEU 172 HB3 -0.61 0.10 0.19 -0.04 1.64 1.28 1f6fA1 LEU 172 HG -0.19 -0.06 -0.18 -0.04 1.64 1.17 1f6fA1 LEU 172 HD13 0.15 -0.01 -0.05 -0.04 0.93 0.98 1f6fA1 LEU 172 HD23 -0.62 0.00 -0.05 -0.04 0.89 0.17 1f6fA1 PHE 173 H -0.37 0.68 0.02 -0.55 8.34 8.11 1f6fA1 PHE 173 HA -0.15 0.03 0.52 -0.75 4.62 4.27 1f6fA1 PHE 173 HB2 -0.19 0.10 0.10 -0.04 3.15 3.13 1f6fA1 PHE 173 HB3 -0.16 -0.04 -0.07 -0.04 3.06 2.74 1f6fA1 PHE 173 HD2 -0.48 0.01 -0.05 -0.04 7.28 6.72 1f6fA1 PHE 173 HE2 -0.08 -0.01 -0.05 -0.04 7.38 7.20 1f6fA1 PHE 173 HZ 0.15 -0.02 -0.05 -0.04 7.32 7.35 1f6fA1 HIS 174 H 0.07 0.57 -0.06 -0.55 8.41 8.44 1f6fA1 HIS 174 HA -0.03 0.07 0.53 -0.75 4.63 4.45 1f6fA1 HIS 174 HB2 -0.28 0.16 0.16 -0.04 3.26 3.26 1f6fA1 HIS 174 HB3 -0.12 -0.06 0.02 -0.04 3.20 3.00 1f6fA1 HIS 174 HD2 -0.05 -0.03 0.03 -0.04 6.97 6.87 1f6fA1 HIS 174 HE1 -0.01 0.04 0.03 -0.04 7.75 7.77 1f6fA1 CYS 175 H -0.01 0.52 -0.17 -0.55 8.50 8.29 1f6fA1 CYS 175 HA 0.04 0.02 0.53 -0.75 4.58 4.41 1f6fA1 CYS 175 HB2 0.21 0.21 0.17 -0.04 2.97 3.52 1f6fA1 CYS 175 HB3 0.39 -0.10 0.05 -0.04 2.97 3.27 1f6fA1 LEU 176 H -0.25 0.48 -0.18 -0.55 8.37 7.88 1f6fA1 LEU 176 HA -1.29 0.01 0.44 -0.75 4.35 2.76 1f6fA1 LEU 176 HB2 -0.49 0.29 0.22 -0.04 1.64 1.63 1f6fA1 LEU 176 HB3 -0.21 0.11 0.14 -0.04 1.64 1.64 1f6fA1 LEU 176 HG -0.36 -0.04 -0.02 -0.04 1.64 1.18 1f6fA1 LEU 176 HD13 -0.94 -0.01 0.01 -0.04 0.93 -0.04 1f6fA1 LEU 176 HD23 -0.05 -0.01 -0.03 -0.04 0.89 0.76 1f6fA1 HIS 177 H -0.06 0.35 -0.42 -0.55 8.41 7.74 1f6fA1 HIS 177 HA -0.17 0.02 0.41 -0.75 4.63 4.13 1f6fA1 HIS 177 HB2 -0.18 0.16 0.10 -0.04 3.26 3.31 1f6fA1 HIS 177 HB3 -0.17 0.09 0.15 -0.04 3.20 3.24 1f6fA1 HIS 177 HD2 -0.12 -0.00 0.01 -0.04 6.97 6.82 1f6fA1 HIS 177 HE1 -0.08 -0.01 -0.01 -0.04 7.75 7.61 1f6fA1 ARG 178 H -0.07 0.52 -0.04 -0.55 8.46 8.31 1f6fA1 ARG 178 HA -0.19 0.03 0.49 -0.75 4.34 3.91 1f6fA1 ARG 178 HB2 -0.06 0.01 0.13 -0.04 1.90 1.94 1f6fA1 ARG 178 HB3 -0.03 0.06 0.22 -0.04 1.80 2.01 1f6fA1 ARG 178 HG2 -0.02 0.01 -0.34 -0.04 1.67 1.27 1f6fA1 ARG 178 HG3 -0.05 -0.03 -0.03 -0.04 1.67 1.52 1f6fA1 ARG 178 HD2 0.02 -0.05 -0.02 -0.04 3.22 3.13 1f6fA1 ARG 178 HD3 0.00 0.01 -0.06 -0.04 3.22 3.13 1f6fA1 ASP 179 H -0.13 0.60 -0.15 -0.55 8.40 8.18 1f6fA1 ASP 179 HA -0.03 0.03 0.47 -0.75 4.63 4.35 1f6fA1 ASP 179 HB2 -0.20 0.12 0.08 -0.04 2.71 2.67 1f6fA1 ASP 179 HB3 0.10 -0.01 -0.02 -0.04 2.70 2.74 1f6fA1 SER 180 H -0.18 0.45 -0.28 -0.55 8.46 7.90 1f6fA1 SER 180 HA -0.09 0.02 0.44 -0.75 4.49 4.11 1f6fA1 SER 180 HB2 -0.08 0.14 0.18 -0.04 3.95 4.14 1f6fA1 SER 180 HB3 -0.07 -0.08 -0.09 -0.04 3.93 3.66 1f6fA1 SER 181 H -0.13 0.45 -0.21 -0.55 8.46 8.02 1f6fA1 SER 181 HA -0.00 0.01 0.46 -0.75 4.49 4.20 1f6fA1 SER 181 HB2 -0.21 0.04 0.13 -0.04 3.95 3.87 1f6fA1 SER 181 HB3 -0.18 0.23 0.20 -0.04 3.93 4.14 1f6fA1 LYS 182 H -0.14 0.42 -0.16 -0.55 8.42 7.98 1f6fA1 LYS 182 HA -0.43 0.04 0.47 -0.75 4.32 3.64 1f6fA1 LYS 182 HB2 -0.15 0.08 0.07 -0.04 1.87 1.83 1f6fA1 LYS 182 HB3 -0.54 -0.02 -0.05 -0.04 1.79 1.14 1f6fA1 LYS 182 HG2 -0.18 -0.03 -0.00 -0.04 1.46 1.20 1f6fA1 LYS 182 HG3 -0.11 0.18 0.01 -0.04 1.46 1.50 1f6fA1 LYS 182 HD2 0.02 -0.00 -0.07 -0.04 1.69 1.59 1f6fA1 LYS 182 HD3 0.06 0.00 -0.07 -0.04 1.68 1.63 1f6fA1 LYS 182 HE2 0.01 -0.01 -0.08 -0.04 2.99 2.87 1f6fA1 LYS 182 HE3 -0.01 -0.03 -0.10 -0.04 2.99 2.81 1f6fA1 ILE 183 H -0.09 0.55 -0.17 -0.55 8.25 7.99 1f6fA1 ILE 183 HA 0.02 0.02 0.40 -0.75 4.18 3.86 1f6fA1 ILE 183 HB 0.00 0.17 0.17 -0.04 1.89 2.19 1f6fA1 ILE 183 HG12 0.07 -0.03 0.07 -0.04 1.49 1.55 1f6fA1 ILE 183 HG13 0.02 0.06 0.08 -0.04 1.21 1.33 1f6fA1 ILE 183 HG23 0.06 -0.03 -0.13 -0.04 0.93 0.79 1f6fA1 ILE 183 HD13 0.04 -0.03 -0.11 -0.04 0.88 0.73 1f6fA1 TYR 184 H 0.06 0.42 -0.29 -0.55 8.29 7.92 1f6fA1 TYR 184 HA -0.01 0.02 0.46 -0.75 4.56 4.28 1f6fA1 TYR 184 HB2 -0.04 0.11 0.00 -0.04 3.06 3.09 1f6fA1 TYR 184 HB3 -0.07 0.09 0.12 -0.04 2.98 3.08 1f6fA1 TYR 184 HD2 -0.02 -0.02 0.02 -0.04 7.15 7.09 1f6fA1 TYR 184 HE2 -0.00 -0.01 0.00 -0.04 6.85 6.80 1f6fA1 THR 185 H -0.18 0.52 -0.11 -0.55 8.28 7.97 1f6fA1 THR 185 HA -0.26 0.00 0.40 -0.75 4.39 3.78 1f6fA1 THR 185 HB -0.33 0.08 0.17 -0.04 4.32 4.20 1f6fA1 THR 185 HG23 -0.07 -0.02 -0.09 -0.04 1.22 1.00 1f6fA1 TYR 186 H -0.25 0.69 -0.10 -0.55 8.29 8.07 1f6fA1 TYR 186 HA -0.06 0.00 0.38 -0.75 4.56 4.13 1f6fA1 TYR 186 HB2 -0.00 0.09 0.09 -0.04 3.06 3.20 1f6fA1 TYR 186 HB3 -0.04 -0.05 0.01 -0.04 2.98 2.86 1f6fA1 TYR 186 HD2 -0.02 -0.06 -0.10 -0.04 7.15 6.93 1f6fA1 TYR 186 HE2 -0.02 -0.01 -0.04 -0.04 6.85 6.75 1f6fA1 LEU 187 H 0.10 0.46 -0.29 -0.55 8.37 8.10 1f6fA1 LEU 187 HA 0.14 0.01 0.49 -0.75 4.35 4.23 1f6fA1 LEU 187 HB2 0.18 0.12 0.15 -0.04 1.64 2.04 1f6fA1 LEU 187 HB3 0.21 -0.07 -0.04 -0.04 1.64 1.70 1f6fA1 LEU 187 HG 0.15 0.04 0.03 -0.04 1.64 1.81 1f6fA1 LEU 187 HD13 0.12 0.00 -0.07 -0.04 0.93 0.94 1f6fA1 LEU 187 HD23 0.22 -0.03 -0.01 -0.04 0.89 1.03 1f6fA1 ARG 188 H -0.02 0.53 -0.17 -0.55 8.46 8.25 1f6fA1 ARG 188 HA -0.02 0.00 0.43 -0.75 4.34 3.99 1f6fA1 ARG 188 HB2 -0.16 0.15 0.20 -0.04 1.90 2.05 1f6fA1 ARG 188 HB3 -0.11 -0.07 -0.00 -0.04 1.80 1.57 1f6fA1 ARG 188 HG2 -0.04 -0.06 0.03 -0.04 1.67 1.56 1f6fA1 ARG 188 HG3 -0.18 0.11 0.05 -0.04 1.67 1.61 1f6fA1 ARG 188 HD2 -0.22 -0.04 -0.01 -0.04 3.22 2.91 1f6fA1 ARG 188 HD3 -0.33 -0.03 -0.02 -0.04 3.22 2.79 1f6fA1 ILE 189 H -0.03 0.59 -0.12 -0.55 8.25 8.15 1f6fA1 ILE 189 HA -0.07 -0.01 0.38 -0.75 4.18 3.73 1f6fA1 ILE 189 HB -0.00 0.13 0.15 -0.04 1.89 2.12 1f6fA1 ILE 189 HG12 -0.02 -0.06 -0.04 -0.04 1.49 1.32 1f6fA1 ILE 189 HG13 -0.02 0.06 0.01 -0.04 1.21 1.22 1f6fA1 ILE 189 HG23 -0.06 0.01 -0.15 -0.04 0.93 0.68 1f6fA1 ILE 189 HD13 0.10 -0.01 -0.16 -0.04 0.88 0.76 1f6fA1 LEU 190 H -0.08 0.53 -0.12 -0.55 8.37 8.16 1f6fA1 LEU 190 HA -0.17 0.02 0.37 -0.75 4.35 3.81 1f6fA1 LEU 190 HB2 -0.03 0.12 0.13 -0.04 1.64 1.82 1f6fA1 LEU 190 HB3 -0.09 -0.05 -0.05 -0.04 1.64 1.41 1f6fA1 LEU 190 HG -0.22 0.05 0.04 -0.04 1.64 1.47 1f6fA1 LEU 190 HD13 -0.52 -0.02 -0.11 -0.04 0.93 0.24 1f6fA1 LEU 190 HD23 -0.45 -0.01 0.04 -0.04 0.89 0.43 1f6fA1 LYS 191 H -0.26 0.55 -0.24 -0.55 8.42 7.91 1f6fA1 LYS 191 HA -1.28 -0.03 0.39 -0.75 4.32 2.65 1f6fA1 LYS 191 HB2 -0.22 0.03 0.09 -0.04 1.87 1.73 1f6fA1 LYS 191 HB3 -0.16 0.09 0.14 -0.04 1.79 1.82 1f6fA1 LYS 191 HG2 -0.15 0.06 -0.33 -0.04 1.46 1.00 1f6fA1 LYS 191 HG3 -0.16 -0.10 -0.05 -0.04 1.46 1.11 1f6fA1 LYS 191 HD2 0.09 0.05 -0.13 -0.04 1.69 1.66 1f6fA1 LYS 191 HD3 -0.00 -0.02 -0.04 -0.04 1.68 1.58 1f6fA1 LYS 191 HE2 -0.00 0.11 0.02 -0.04 2.99 3.08 1f6fA1 LYS 191 HE3 0.04 -0.04 -0.06 -0.04 2.99 2.89 1f6fA1 CYS 192 H -0.17 0.65 -0.14 -0.55 8.50 8.30 1f6fA1 CYS 192 HA -0.11 -0.07 0.12 -0.75 4.58 3.77 1f6fA1 CYS 192 HB2 -0.09 0.11 0.12 -0.04 2.97 3.07 1f6fA1 CYS 192 HB3 -0.07 -0.07 0.03 -0.04 2.97 2.82 1f6fA1 ARG 193 H -0.16 0.40 -0.33 -0.55 8.46 7.82 1f6fA1 ARG 193 HA -0.07 0.07 0.47 -0.75 4.34 4.05 1f6fA1 ARG 193 HB2 -0.08 0.00 0.06 -0.04 1.90 1.85 1f6fA1 ARG 193 HB3 -0.10 0.00 0.11 -0.04 1.80 1.77 1f6fA1 ARG 193 HG2 -0.04 0.01 -0.19 -0.04 1.67 1.40 1f6fA1 ARG 193 HG3 -0.04 -0.04 0.03 -0.04 1.67 1.58 1f6fA1 ARG 193 HD2 -0.04 -0.05 -0.03 -0.04 3.22 3.05 1f6fA1 ARG 193 HD3 -0.02 -0.07 -0.02 -0.04 3.22 3.07 1f6fA1 LEU 194 H -0.21 0.68 0.03 -0.55 8.37 8.32 1f6fA1 LEU 194 HA -0.03 0.12 0.77 -0.75 4.35 4.46 1f6fA1 LEU 194 HB2 -0.11 0.03 0.03 -0.04 1.64 1.54 1f6fA1 LEU 194 HB3 0.09 -0.08 0.11 -0.04 1.64 1.72 1f6fA1 LEU 194 HG -0.06 0.10 0.09 -0.04 1.64 1.72 1f6fA1 LEU 194 HD13 0.29 -0.03 -0.01 -0.04 0.93 1.14 1f6fA1 LEU 194 HD23 0.03 -0.00 -0.12 -0.04 0.89 0.76 1f6fA1 THR 195 H -0.17 0.48 -0.32 -0.55 8.28 7.72 1f6fA1 THR 195 HA -0.02 0.14 0.65 -0.75 4.39 4.40 1f6fA1 THR 195 HB 0.00 -0.09 0.14 -0.04 4.32 4.33 1f6fA1 THR 195 HG23 0.07 -0.00 -0.31 -0.04 1.22 0.94 1f6fA1 SER 196 H -0.05 0.10 0.11 -0.55 8.46 8.07 1f6fA1 SER 196 HA -0.04 0.21 1.03 -0.75 4.49 4.93 1f6fA1 SER 196 HB2 -0.01 -0.08 0.08 -0.04 3.95 3.90 1f6fA1 SER 196 HB3 -0.01 0.09 -0.02 -0.04 3.93 3.95 1f6fA1 CYS 197 H -0.04 0.16 0.06 -0.55 8.50 8.13 1f6fA1 CYS 197 HA -0.04 0.13 0.30 -0.75 4.58 4.21 1f6fA1 CYS 197 HB2 -0.05 0.10 0.10 -0.04 2.97 3.09 1f6fA1 CYS 197 HB3 -0.03 -0.01 0.08 -0.04 2.97 2.97