============================================================================= 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. TYR 6 0.840 -0.696 11.026 38.085 -99.200 -91.000 TRP 48 1.040 10.268 -17.728 43.520 -99.200 -91.000 TRP6 48 1.020 8.964 -16.074 42.450 -99.200 -91.000 TYR 65 0.840 7.842 -14.128 26.948 -99.200 -91.000 TYR 74 0.840 7.909 -7.583 33.887 -99.200 -91.000 TYR 83 0.840 10.694 6.949 25.924 -99.200 -91.000 PHE 85 1.000 18.026 2.243 32.034 -99.200 -91.000 TYR 93 0.840 17.043 0.285 22.379 -99.200 -91.000 TRP 95 1.040 8.512 -1.965 27.445 -99.200 -91.000 TRP6 95 1.020 7.170 -3.431 28.710 -99.200 -91.000 PHE 103 1.000 12.586 0.101 34.280 -99.200 -91.000 HIS 116 0.900 15.934 11.738 19.294 -99.200 -91.000 PHE 158 1.000 2.425 5.280 33.299 -99.200 -91.000 HIS 161 0.900 -1.462 7.692 25.950 -99.200 -91.000 HIS 163 0.900 5.238 10.323 24.444 -99.200 -91.000 PHE 164 1.000 12.792 11.362 29.564 -99.200 -91.000 PHE 165 1.000 6.283 15.979 25.994 -99.200 -91.000 TRP 174 1.040 2.545 16.281 22.998 -99.200 -91.000 TRP6 174 1.020 1.890 15.095 24.931 -99.200 -91.000 HIS 178 0.900 -1.313 15.023 22.757 -99.200 -91.000 HIS 190 0.900 15.558 18.336 38.404 -99.200 -91.000 PHE 193 1.000 15.557 10.374 40.646 -99.200 -91.000 PHE 199 1.000 6.333 1.829 40.777 -99.200 -91.000 HIS 202 0.900 4.385 4.013 48.548 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3f0pA1 MET 1 HA 0.02 -0.05 0.17 -0.75 4.52 3.90 3f0pA1 MET 1 HB2 0.03 -0.05 0.03 -0.04 2.15 2.12 3f0pA1 MET 1 HB3 0.03 -0.01 -0.03 -0.04 2.03 1.98 3f0pA1 MET 1 HG2 0.03 0.02 0.04 -0.04 2.63 2.68 3f0pA1 MET 1 HG3 0.02 0.01 0.02 -0.04 2.56 2.57 3f0pA1 MET 1 HE3 0.01 -0.01 0.05 -0.04 2.10 2.12 3f0pA1 LYS 2 H 0.06 0.16 0.07 -0.55 8.42 8.16 3f0pA1 LYS 2 HA 0.06 0.03 0.65 -0.75 4.32 4.30 3f0pA1 LYS 2 HB2 0.08 0.04 0.18 -0.04 1.87 2.13 3f0pA1 LYS 2 HB3 0.06 -0.06 0.05 -0.04 1.79 1.80 3f0pA1 LYS 2 HG2 0.04 0.01 0.03 -0.04 1.46 1.50 3f0pA1 LYS 2 HG3 0.04 0.00 0.06 -0.04 1.46 1.53 3f0pA1 LYS 2 HD2 0.04 0.02 0.04 -0.04 1.69 1.75 3f0pA1 LYS 2 HD3 0.03 -0.01 0.02 -0.04 1.68 1.68 3f0pA1 LYS 2 HE2 0.03 -0.00 0.01 -0.04 2.99 2.98 3f0pA1 LYS 2 HE3 0.03 0.01 0.01 -0.04 2.99 3.00 3f0pA1 LEU 3 H 0.07 0.15 0.19 -0.55 8.37 8.24 3f0pA1 LEU 3 HA 0.27 0.24 0.66 -0.75 4.35 4.77 3f0pA1 LEU 3 HB2 0.06 0.02 0.04 -0.04 1.64 1.72 3f0pA1 LEU 3 HB3 0.06 -0.06 0.08 -0.04 1.64 1.69 3f0pA1 LEU 3 HG 0.02 0.28 -0.16 -0.04 1.64 1.75 3f0pA1 LEU 3 HD13 -0.01 -0.02 -0.06 -0.04 0.93 0.80 3f0pA1 LEU 3 HD23 -0.13 0.03 -0.33 -0.04 0.89 0.42 3f0pA1 ALA 4 H 0.08 0.08 -0.06 -0.55 8.40 7.96 3f0pA1 ALA 4 HA 0.02 0.05 0.38 -0.75 4.34 4.04 3f0pA1 ALA 4 HB3 0.02 0.03 0.05 -0.04 1.41 1.46 3f0pA1 PRO 5 HA -0.07 0.07 0.42 -0.51 4.44 4.35 3f0pA1 PRO 5 HB2 -0.39 0.08 -0.04 -0.04 2.28 1.88 3f0pA1 PRO 5 HB3 -0.16 0.04 0.04 -0.04 2.02 1.90 3f0pA1 PRO 5 HG2 -0.05 0.10 -0.00 -0.04 2.03 2.04 3f0pA1 PRO 5 HG3 -0.04 0.03 0.00 -0.04 2.03 1.98 3f0pA1 PRO 5 HD2 0.11 0.24 -0.22 -0.04 3.68 3.77 3f0pA1 PRO 5 HD3 0.04 0.01 -0.02 -0.04 3.65 3.63 3f0pA1 TYR 6 H 0.15 0.21 -0.31 -0.55 8.29 7.79 3f0pA1 TYR 6 HA -0.01 0.08 0.44 -0.75 4.56 4.32 3f0pA1 TYR 6 HB2 0.02 0.09 0.09 -0.04 3.06 3.21 3f0pA1 TYR 6 HB3 0.03 -0.00 -0.01 -0.04 2.98 2.95 3f0pA1 TYR 6 HD2 0.08 0.05 -0.04 -0.04 7.15 7.19 3f0pA1 TYR 6 HE2 0.05 0.09 -0.24 -0.04 6.85 6.71 3f0pA1 ILE 7 H 0.12 0.47 -0.05 -0.55 8.25 8.24 3f0pA1 ILE 7 HA 0.14 0.02 0.42 -0.75 4.18 4.00 3f0pA1 ILE 7 HB -0.04 0.04 0.11 -0.04 1.89 1.95 3f0pA1 ILE 7 HG12 0.10 0.00 -0.03 -0.04 1.49 1.53 3f0pA1 ILE 7 HG13 0.09 0.08 0.04 -0.04 1.21 1.38 3f0pA1 ILE 7 HG23 -0.17 -0.00 -0.16 -0.04 0.93 0.56 3f0pA1 ILE 7 HD13 0.03 -0.02 -0.12 -0.04 0.88 0.72 3f0pA1 LEU 8 H -0.02 0.67 -0.08 -0.55 8.37 8.40 3f0pA1 LEU 8 HA -0.04 0.02 0.36 -0.75 4.35 3.94 3f0pA1 LEU 8 HB2 -0.04 -0.03 0.08 -0.04 1.64 1.61 3f0pA1 LEU 8 HB3 -0.04 0.07 0.15 -0.04 1.64 1.78 3f0pA1 LEU 8 HG -0.03 0.02 -0.29 -0.04 1.64 1.30 3f0pA1 LEU 8 HD13 -0.02 -0.01 0.01 -0.04 0.93 0.87 3f0pA1 LEU 8 HD23 -0.03 -0.01 -0.04 -0.04 0.89 0.77 3f0pA1 GLU 9 H -0.04 0.58 -0.12 -0.55 8.60 8.47 3f0pA1 GLU 9 HA -0.03 0.02 0.38 -0.75 4.29 3.90 3f0pA1 GLU 9 HB2 -0.09 0.05 0.13 -0.04 2.09 2.14 3f0pA1 GLU 9 HB3 -0.06 0.08 -0.04 -0.04 1.99 1.93 3f0pA1 GLU 9 HG2 -0.08 0.15 0.10 -0.04 2.34 2.47 3f0pA1 GLU 9 HG3 -0.08 -0.00 -0.00 -0.04 2.34 2.21 3f0pA1 LEU 10 H -0.04 0.57 -0.15 -0.55 8.37 8.20 3f0pA1 LEU 10 HA -0.19 0.02 0.48 -0.75 4.35 3.91 3f0pA1 LEU 10 HB2 -0.31 0.10 0.13 -0.04 1.64 1.52 3f0pA1 LEU 10 HB3 -0.04 0.05 0.10 -0.04 1.64 1.70 3f0pA1 LEU 10 HG -0.35 -0.02 -0.11 -0.04 1.64 1.11 3f0pA1 LEU 10 HD13 -0.74 -0.01 0.01 -0.04 0.93 0.14 3f0pA1 LEU 10 HD23 -0.79 -0.02 -0.08 -0.04 0.89 -0.04 3f0pA1 LEU 11 H 0.13 0.65 -0.08 -0.55 8.37 8.52 3f0pA1 LEU 11 HA 0.21 -0.02 0.47 -0.75 4.35 4.25 3f0pA1 LEU 11 HB2 0.02 0.17 0.15 -0.04 1.64 1.94 3f0pA1 LEU 11 HB3 0.00 -0.03 -0.03 -0.04 1.64 1.55 3f0pA1 LEU 11 HG 0.10 0.01 0.07 -0.04 1.64 1.78 3f0pA1 LEU 11 HD13 -0.11 -0.02 -0.10 -0.04 0.93 0.66 3f0pA1 LEU 11 HD23 -0.31 -0.00 -0.04 -0.04 0.89 0.50 3f0pA1 THR 12 H 0.02 0.38 -0.31 -0.55 8.28 7.82 3f0pA1 THR 12 HA 0.02 0.09 0.42 -0.75 4.39 4.17 3f0pA1 THR 12 HB -0.00 0.06 0.09 -0.04 4.32 4.42 3f0pA1 THR 12 HG23 0.01 -0.01 -0.07 -0.04 1.22 1.10 3f0pA1 SER 13 H 0.00 0.45 -0.18 -0.55 8.46 8.19 3f0pA1 SER 13 HA 0.02 0.17 0.46 -0.75 4.49 4.38 3f0pA1 SER 13 HB2 -0.03 0.08 0.06 -0.04 3.95 4.02 3f0pA1 SER 13 HB3 -0.05 -0.01 0.15 -0.04 3.93 3.99 3f0pA1 VAL 14 H 0.08 0.42 -0.30 -0.55 8.24 7.90 3f0pA1 VAL 14 HA 0.12 0.03 0.59 -0.75 4.13 4.11 3f0pA1 VAL 14 HB 0.23 0.07 0.10 -0.04 2.12 2.48 3f0pA1 VAL 14 HG13 0.24 -0.04 -0.14 -0.04 0.97 0.99 3f0pA1 VAL 14 HG23 0.14 0.00 -0.02 -0.04 0.95 1.03 3f0pA1 ASN 15 H 0.08 0.67 -0.09 -0.55 8.53 8.64 3f0pA1 ASN 15 HA 0.08 -0.05 0.70 -0.75 4.76 4.74 3f0pA1 ASN 15 HB2 0.04 -0.06 0.11 -0.04 2.88 2.93 3f0pA1 ASN 15 HB3 0.04 0.13 0.24 -0.04 2.79 3.16 3f0pA1 ASN 15 HD21 0.02 -0.05 0.01 -0.04 7.03 6.98 3f0pA1 ASN 15 HD22 0.01 0.04 0.02 -0.04 7.74 7.78 3f0pA1 ARG 16 H 0.08 0.20 0.08 -0.55 8.46 8.27 3f0pA1 ARG 16 HA 0.04 0.22 0.63 -0.75 4.34 4.48 3f0pA1 ARG 16 HB2 0.06 -0.05 0.01 -0.04 1.90 1.87 3f0pA1 ARG 16 HB3 0.04 -0.04 0.10 -0.04 1.80 1.87 3f0pA1 ARG 16 HG2 0.06 -0.00 -0.53 -0.04 1.67 1.15 3f0pA1 ARG 16 HG3 0.07 0.01 -0.08 -0.04 1.67 1.63 3f0pA1 ARG 16 HD2 0.03 -0.10 0.04 -0.04 3.22 3.15 3f0pA1 ARG 16 HD3 0.04 0.15 0.10 -0.04 3.22 3.46 3f0pA1 THR 17 H 0.06 0.09 0.07 -0.55 8.28 7.95 3f0pA1 THR 17 HA 0.02 0.20 0.67 -0.75 4.39 4.53 3f0pA1 THR 17 HB 0.02 -0.01 0.09 -0.04 4.32 4.38 3f0pA1 THR 17 HG23 0.03 0.01 -0.14 -0.04 1.22 1.08 3f0pA1 ASN 18 H -0.00 0.16 0.13 -0.55 8.53 8.27 3f0pA1 ASN 18 HA 0.02 0.07 0.59 -0.75 4.76 4.69 3f0pA1 ASN 18 HB2 -0.06 -0.00 0.14 -0.04 2.88 2.92 3f0pA1 ASN 18 HB3 -0.03 0.04 0.05 -0.04 2.79 2.81 3f0pA1 ASN 18 HD21 -0.02 0.03 0.03 -0.04 7.03 7.03 3f0pA1 ASN 18 HD22 -0.04 -0.01 0.06 -0.04 7.74 7.70 3f0pA1 GLY 19 H 0.07 0.19 0.23 -0.55 8.43 8.38 3f0pA1 GLY 19 HA2 0.26 -0.00 0.36 -0.51 4.01 4.12 3f0pA1 GLY 19 HA3 0.20 0.23 0.67 -0.51 4.01 4.61 3f0pA1 THR 20 H 0.11 0.43 -0.16 -0.55 8.28 8.11 3f0pA1 THR 20 HA 0.15 0.08 0.39 -0.75 4.39 4.26 3f0pA1 THR 20 HB 0.09 0.01 0.20 -0.04 4.32 4.58 3f0pA1 THR 20 HG23 0.14 0.12 -0.03 -0.04 1.22 1.41 3f0pA1 ALA 21 H 0.07 0.15 -0.06 -0.55 8.40 8.00 3f0pA1 ALA 21 HA 0.01 0.08 0.43 -0.75 4.34 4.10 3f0pA1 ALA 21 HB3 0.00 0.04 -0.03 -0.04 1.41 1.39 3f0pA1 ASP 22 H 0.10 -0.01 -0.28 -0.55 8.40 7.65 3f0pA1 ASP 22 HA -0.00 0.06 0.46 -0.75 4.63 4.38 3f0pA1 ASP 22 HB2 0.37 0.07 0.14 -0.04 2.71 3.25 3f0pA1 ASP 22 HB3 0.15 0.07 0.01 -0.04 2.70 2.89 3f0pA1 LEU 23 H 0.03 0.48 -0.27 -0.55 8.37 8.07 3f0pA1 LEU 23 HA -0.38 0.07 0.57 -0.75 4.35 3.86 3f0pA1 LEU 23 HB2 -0.08 -0.02 0.05 -0.04 1.64 1.55 3f0pA1 LEU 23 HB3 -0.00 0.10 0.13 -0.04 1.64 1.83 3f0pA1 LEU 23 HG -0.22 -0.06 0.02 -0.04 1.64 1.34 3f0pA1 LEU 23 HD13 0.10 -0.02 -0.01 -0.04 0.93 0.95 3f0pA1 LEU 23 HD23 -0.17 -0.01 -0.26 -0.04 0.89 0.42 3f0pA1 LEU 24 H -0.10 0.54 0.01 -0.55 8.37 8.27 3f0pA1 LEU 24 HA -0.42 -0.03 0.27 -0.75 4.35 3.41 3f0pA1 LEU 24 HB2 -0.16 0.04 0.10 -0.04 1.64 1.58 3f0pA1 LEU 24 HB3 -0.08 0.03 0.17 -0.04 1.64 1.72 3f0pA1 LEU 24 HG -0.09 0.01 -0.19 -0.04 1.64 1.33 3f0pA1 LEU 24 HD13 -0.44 -0.03 0.03 -0.04 0.93 0.45 3f0pA1 LEU 24 HD23 0.12 -0.01 -0.07 -0.04 0.89 0.89 3f0pA1 VAL 25 H -0.12 0.43 -0.15 -0.55 8.24 7.86 3f0pA1 VAL 25 HA -0.11 0.00 0.35 -0.75 4.13 3.61 3f0pA1 VAL 25 HB -0.08 0.08 0.09 -0.04 2.12 2.17 3f0pA1 VAL 25 HG13 -0.05 0.02 -0.07 -0.04 0.97 0.83 3f0pA1 VAL 25 HG23 -0.04 0.01 0.03 -0.04 0.95 0.91 3f0pA1 PRO 26 HA -0.12 0.06 0.47 -0.51 4.44 4.34 3f0pA1 PRO 26 HB2 -0.21 0.01 0.02 -0.04 2.28 2.05 3f0pA1 PRO 26 HB3 -0.16 -0.01 0.07 -0.04 2.02 1.88 3f0pA1 PRO 26 HG2 -0.26 0.13 0.14 -0.04 2.03 2.01 3f0pA1 PRO 26 HG3 -0.15 -0.01 0.07 -0.04 2.03 1.90 3f0pA1 PRO 26 HD2 -0.19 0.10 -0.47 -0.04 3.68 3.09 3f0pA1 PRO 26 HD3 -0.13 0.06 0.07 -0.04 3.65 3.61 3f0pA1 LEU 27 H -0.22 0.58 -0.28 -0.55 8.37 7.91 3f0pA1 LEU 27 HA -0.17 -0.04 0.37 -0.75 4.35 3.76 3f0pA1 LEU 27 HB2 -0.25 0.01 0.05 -0.04 1.64 1.41 3f0pA1 LEU 27 HB3 -0.36 0.15 0.13 -0.04 1.64 1.52 3f0pA1 LEU 27 HG -0.29 0.02 -0.26 -0.04 1.64 1.08 3f0pA1 LEU 27 HD13 -0.12 -0.04 -0.02 -0.04 0.93 0.71 3f0pA1 LEU 27 HD23 -0.40 -0.02 -0.06 -0.04 0.89 0.37 3f0pA1 LEU 28 H -0.25 0.69 -0.03 -0.55 8.37 8.23 3f0pA1 LEU 28 HA -0.30 -0.04 0.42 -0.75 4.35 3.67 3f0pA1 LEU 28 HB2 -0.21 0.18 0.11 -0.04 1.64 1.68 3f0pA1 LEU 28 HB3 -0.32 -0.06 -0.02 -0.04 1.64 1.20 3f0pA1 LEU 28 HG -0.38 0.14 0.11 -0.04 1.64 1.46 3f0pA1 LEU 28 HD13 -0.22 -0.03 -0.08 -0.04 0.93 0.56 3f0pA1 LEU 28 HD23 -0.89 -0.02 0.08 -0.04 0.89 0.01 3f0pA1 ARG 29 H -0.13 0.53 -0.25 -0.55 8.46 8.05 3f0pA1 ARG 29 HA -0.06 0.03 0.41 -0.75 4.34 3.96 3f0pA1 ARG 29 HB2 -0.08 0.05 0.14 -0.04 1.90 1.97 3f0pA1 ARG 29 HB3 -0.05 -0.05 0.05 -0.04 1.80 1.72 3f0pA1 ARG 29 HG2 -0.04 -0.04 0.08 -0.04 1.67 1.63 3f0pA1 ARG 29 HG3 -0.08 0.34 0.08 -0.04 1.67 1.97 3f0pA1 ARG 29 HD2 -0.06 -0.09 -0.06 -0.04 3.22 2.97 3f0pA1 ARG 29 HD3 -0.04 -0.05 0.01 -0.04 3.22 3.10 3f0pA1 GLU 30 H -0.11 0.50 -0.20 -0.55 8.60 8.25 3f0pA1 GLU 30 HA -0.05 0.04 0.53 -0.75 4.29 4.05 3f0pA1 GLU 30 HB2 -0.10 0.09 0.16 -0.04 2.09 2.21 3f0pA1 GLU 30 HB3 -0.06 -0.08 -0.03 -0.04 1.99 1.78 3f0pA1 GLU 30 HG2 -0.09 0.16 0.01 -0.04 2.34 2.39 3f0pA1 GLU 30 HG3 -0.08 -0.12 -0.06 -0.04 2.34 2.04 3f0pA1 LEU 31 H -0.12 0.69 -0.04 -0.55 8.37 8.36 3f0pA1 LEU 31 HA -0.06 0.09 0.39 -0.75 4.35 4.02 3f0pA1 LEU 31 HB2 -0.17 0.09 0.08 -0.04 1.64 1.59 3f0pA1 LEU 31 HB3 -0.11 -0.07 -0.17 -0.04 1.64 1.25 3f0pA1 LEU 31 HG -0.12 0.04 -0.06 -0.04 1.64 1.46 3f0pA1 LEU 31 HD13 -0.19 0.01 -0.20 -0.04 0.93 0.51 3f0pA1 LEU 31 HD23 -0.06 0.00 -0.24 -0.04 0.89 0.55 3f0pA1 ALA 32 H -0.07 0.53 -0.35 -0.55 8.40 7.96 3f0pA1 ALA 32 HA 0.02 -0.01 0.25 -0.75 4.34 3.84 3f0pA1 ALA 32 HB3 0.02 0.03 0.04 -0.04 1.41 1.45 3f0pA1 LYS 33 H -0.03 0.36 -0.76 -0.55 8.42 7.44 3f0pA1 LYS 33 HA -0.01 0.06 0.62 -0.75 4.32 4.24 3f0pA1 LYS 33 HB2 -0.02 0.19 0.09 -0.04 1.87 2.08 3f0pA1 LYS 33 HB3 -0.01 -0.11 0.10 -0.04 1.79 1.72 3f0pA1 LYS 33 HG2 -0.02 -0.07 0.02 -0.04 1.46 1.35 3f0pA1 LYS 33 HG3 -0.02 0.22 0.07 -0.04 1.46 1.68 3f0pA1 LYS 33 HD2 -0.03 0.02 0.07 -0.04 1.69 1.71 3f0pA1 LYS 33 HD3 -0.02 -0.09 0.02 -0.04 1.68 1.56 3f0pA1 LYS 33 HE2 -0.02 -0.04 -0.01 -0.04 2.99 2.88 3f0pA1 LYS 33 HE3 -0.03 0.10 -0.06 -0.04 2.99 2.96 3f0pA1 GLY 34 H -0.01 0.70 -0.19 -0.55 8.43 8.38 3f0pA1 GLY 34 HA2 0.01 0.03 0.20 -0.51 4.01 3.74 3f0pA1 GLY 34 HA3 0.01 0.05 0.35 -0.51 4.01 3.91 3f0pA1 ARG 35 H -0.00 0.20 -0.12 -0.55 8.46 7.99 3f0pA1 ARG 35 HA 0.01 0.17 0.92 -0.75 4.34 4.69 3f0pA1 ARG 35 HB2 -0.00 -0.01 -0.05 -0.04 1.90 1.80 3f0pA1 ARG 35 HB3 0.01 0.00 0.02 -0.04 1.80 1.78 3f0pA1 ARG 35 HG2 0.01 0.00 -0.03 -0.04 1.67 1.61 3f0pA1 ARG 35 HG3 0.00 0.08 -0.33 -0.04 1.67 1.39 3f0pA1 ARG 35 HD2 0.00 -0.03 -0.03 -0.04 3.22 3.12 3f0pA1 ARG 35 HD3 -0.00 0.00 -0.05 -0.04 3.22 3.13 3f0pA1 PRO 36 HA 0.01 0.21 0.43 -0.51 4.44 4.59 3f0pA1 PRO 36 HB2 0.03 -0.06 -0.10 -0.04 2.28 2.11 3f0pA1 PRO 36 HB3 0.04 -0.04 -0.13 -0.04 2.02 1.85 3f0pA1 PRO 36 HG2 0.03 -0.03 0.04 -0.04 2.03 2.03 3f0pA1 PRO 36 HG3 0.03 0.04 0.02 -0.04 2.03 2.08 3f0pA1 PRO 36 HD2 0.02 0.07 0.18 -0.04 3.68 3.91 3f0pA1 PRO 36 HD3 0.02 0.21 0.20 -0.04 3.65 4.05 3f0pA1 VAL 37 H 0.00 0.65 0.27 -0.55 8.24 8.62 3f0pA1 VAL 37 HA -0.01 0.17 0.85 -0.75 4.13 4.39 3f0pA1 VAL 37 HB -0.03 -0.07 0.12 -0.04 2.12 2.09 3f0pA1 VAL 37 HG13 -0.05 0.02 -0.08 -0.04 0.97 0.81 3f0pA1 VAL 37 HG23 -0.05 0.06 -0.18 -0.04 0.95 0.74 3f0pA1 SER 38 H 0.00 0.19 0.17 -0.55 8.46 8.28 3f0pA1 SER 38 HA 0.05 0.16 0.79 -0.75 4.49 4.74 3f0pA1 SER 38 HB2 0.03 -0.03 0.13 -0.04 3.95 4.03 3f0pA1 SER 38 HB3 0.02 0.14 0.07 -0.04 3.93 4.12 3f0pA1 ARG 39 H 0.06 0.25 0.20 -0.55 8.46 8.42 3f0pA1 ARG 39 HA 0.04 0.14 0.49 -0.75 4.34 4.25 3f0pA1 ARG 39 HB2 0.05 -0.01 0.11 -0.04 1.90 2.01 3f0pA1 ARG 39 HB3 0.07 0.02 0.06 -0.04 1.80 1.91 3f0pA1 ARG 39 HG2 0.11 0.05 0.03 -0.04 1.67 1.82 3f0pA1 ARG 39 HG3 0.11 0.02 0.14 -0.04 1.67 1.90 3f0pA1 ARG 39 HD2 0.06 0.02 0.03 -0.04 3.22 3.29 3f0pA1 ARG 39 HD3 0.08 -0.02 -0.02 -0.04 3.22 3.23 3f0pA1 THR 40 H 0.03 0.10 -0.15 -0.55 8.28 7.70 3f0pA1 THR 40 HA 0.02 0.07 0.44 -0.75 4.39 4.17 3f0pA1 THR 40 HB 0.01 0.07 0.02 -0.04 4.32 4.38 3f0pA1 THR 40 HG23 0.02 0.01 0.03 -0.04 1.22 1.24 3f0pA1 THR 41 H -0.00 0.09 -0.30 -0.55 8.28 7.52 3f0pA1 THR 41 HA -0.02 0.09 0.48 -0.75 4.39 4.18 3f0pA1 THR 41 HB -0.02 0.11 0.15 -0.04 4.32 4.51 3f0pA1 THR 41 HG23 -0.04 0.03 -0.10 -0.04 1.22 1.06 3f0pA1 LEU 42 H -0.04 0.32 -0.17 -0.55 8.37 7.94 3f0pA1 LEU 42 HA -0.13 0.09 0.42 -0.75 4.35 3.98 3f0pA1 LEU 42 HB2 -0.05 0.05 0.12 -0.04 1.64 1.72 3f0pA1 LEU 42 HB3 -0.17 0.01 -0.02 -0.04 1.64 1.41 3f0pA1 LEU 42 HG -0.07 0.02 -0.03 -0.04 1.64 1.52 3f0pA1 LEU 42 HD13 -0.07 -0.01 -0.05 -0.04 0.93 0.76 3f0pA1 LEU 42 HD23 -0.16 0.02 -0.10 -0.04 0.89 0.62 3f0pA1 ALA 43 H -0.02 0.52 -0.14 -0.55 8.40 8.22 3f0pA1 ALA 43 HA 0.00 -0.03 0.39 -0.75 4.34 3.95 3f0pA1 ALA 43 HB3 0.05 0.06 0.07 -0.04 1.41 1.55 3f0pA1 GLY 44 H -0.03 0.51 -0.19 -0.55 8.43 8.18 3f0pA1 GLY 44 HA2 -0.01 0.00 0.43 -0.51 4.01 3.93 3f0pA1 GLY 44 HA3 -0.02 0.04 0.31 -0.51 4.01 3.83 3f0pA1 ILE 45 H -0.09 0.42 -0.13 -0.55 8.25 7.90 3f0pA1 ILE 45 HA -0.08 0.03 0.44 -0.75 4.18 3.82 3f0pA1 ILE 45 HB -0.16 0.03 0.14 -0.04 1.89 1.87 3f0pA1 ILE 45 HG12 -0.07 -0.03 0.03 -0.04 1.49 1.38 3f0pA1 ILE 45 HG13 -0.07 0.11 0.09 -0.04 1.21 1.29 3f0pA1 ILE 45 HG23 -0.12 -0.01 -0.05 -0.04 0.93 0.70 3f0pA1 ILE 45 HD13 -0.09 -0.03 -0.06 -0.04 0.88 0.66 3f0pA1 LEU 46 H -0.24 0.42 -0.22 -0.55 8.37 7.79 3f0pA1 LEU 46 HA -0.29 0.13 0.53 -0.75 4.35 3.96 3f0pA1 LEU 46 HB2 -0.83 0.01 0.07 -0.04 1.64 0.85 3f0pA1 LEU 46 HB3 -1.82 -0.07 -0.03 -0.04 1.64 -0.31 3f0pA1 LEU 46 HG -0.52 -0.00 -0.02 -0.04 1.64 1.05 3f0pA1 LEU 46 HD13 -1.38 -0.03 -0.08 -0.04 0.93 -0.60 3f0pA1 LEU 46 HD23 -0.55 0.06 -0.05 -0.04 0.89 0.31 3f0pA1 ASP 47 H -0.05 0.32 -0.23 -0.55 8.40 7.89 3f0pA1 ASP 47 HA 0.07 0.01 0.31 -0.75 4.63 4.26 3f0pA1 ASP 47 HB2 0.11 0.30 0.25 -0.04 2.71 3.34 3f0pA1 ASP 47 HB3 0.11 -0.12 0.29 -0.04 2.70 2.94 3f0pA1 TRP 48 H 0.17 0.33 0.05 -0.55 7.97 7.97 3f0pA1 TRP 48 HA -0.00 0.21 0.85 -0.75 4.62 4.93 3f0pA1 TRP 48 HB2 -0.00 -0.07 -0.04 -0.04 3.23 3.08 3f0pA1 TRP 48 HB3 0.00 -0.01 -0.00 -0.04 3.23 3.18 3f0pA1 TRP 48 HD1 -0.00 0.20 -0.75 -0.04 7.22 6.62 3f0pA1 TRP 48 HE1 -0.01 0.03 -0.05 -0.04 10.20 10.13 3f0pA1 TRP 48 HE3 0.00 -0.12 -0.22 -0.04 7.59 7.21 3f0pA1 TRP 48 HZ2 -0.01 -0.06 -0.01 -0.04 7.44 7.32 3f0pA1 TRP 48 HZ3 0.01 -0.00 -0.12 -0.04 7.13 6.97 3f0pA1 TRP 48 HH2 -0.01 0.09 0.05 -0.04 7.19 7.29 3f0pA1 PRO 49 HA 0.09 0.13 0.67 -0.51 4.44 4.81 3f0pA1 PRO 49 HB2 0.04 -0.16 0.05 -0.04 2.28 2.17 3f0pA1 PRO 49 HB3 0.04 0.13 0.14 -0.04 2.02 2.28 3f0pA1 PRO 49 HG2 0.00 -0.13 0.15 -0.04 2.03 2.01 3f0pA1 PRO 49 HG3 -0.02 0.12 0.10 -0.04 2.03 2.20 3f0pA1 PRO 49 HD2 0.02 0.16 0.26 -0.04 3.68 4.08 3f0pA1 PRO 49 HD3 0.05 0.22 0.09 -0.04 3.65 3.97 3f0pA1 ALA 50 H 0.07 0.21 0.15 -0.55 8.40 8.28 3f0pA1 ALA 50 HA 0.11 0.11 0.28 -0.75 4.34 4.09 3f0pA1 ALA 50 HB3 0.05 0.02 0.04 -0.04 1.41 1.49 3f0pA1 GLU 51 H 0.06 0.06 -0.32 -0.55 8.60 7.85 3f0pA1 GLU 51 HA 0.04 0.09 0.40 -0.75 4.29 4.08 3f0pA1 GLU 51 HB2 0.02 -0.03 0.03 -0.04 2.09 2.07 3f0pA1 GLU 51 HB3 0.02 0.07 -0.03 -0.04 1.99 2.00 3f0pA1 GLU 51 HG2 0.03 -0.07 0.03 -0.04 2.34 2.28 3f0pA1 GLU 51 HG3 0.02 0.04 0.02 -0.04 2.34 2.38 3f0pA1 ARG 52 H 0.06 0.23 -0.22 -0.55 8.46 7.97 3f0pA1 ARG 52 HA -0.01 0.04 0.38 -0.75 4.34 4.00 3f0pA1 ARG 52 HB2 -0.09 -0.04 0.11 -0.04 1.90 1.84 3f0pA1 ARG 52 HB3 0.10 0.14 0.09 -0.04 1.80 2.09 3f0pA1 ARG 52 HG2 -0.65 0.02 -0.16 -0.04 1.67 0.84 3f0pA1 ARG 52 HG3 -0.31 -0.02 0.02 -0.04 1.67 1.32 3f0pA1 ARG 52 HD2 -0.44 -0.02 0.02 -0.04 3.22 2.74 3f0pA1 ARG 52 HD3 -0.60 0.01 0.04 -0.04 3.22 2.63 3f0pA1 VAL 53 H 0.28 0.30 -0.18 -0.55 8.24 8.08 3f0pA1 VAL 53 HA 0.39 0.06 0.42 -0.75 4.13 4.25 3f0pA1 VAL 53 HB 0.14 0.12 0.11 -0.04 2.12 2.45 3f0pA1 VAL 53 HG13 0.09 -0.01 -0.07 -0.04 0.97 0.93 3f0pA1 VAL 53 HG23 0.17 0.03 -0.09 -0.04 0.95 1.02 3f0pA1 ALA 54 H 0.12 0.43 -0.36 -0.55 8.40 8.04 3f0pA1 ALA 54 HA 0.11 0.00 0.34 -0.75 4.34 4.05 3f0pA1 ALA 54 HB3 0.06 0.04 0.11 -0.04 1.41 1.58 3f0pA1 ALA 55 H 0.08 0.41 -0.08 -0.55 8.40 8.27 3f0pA1 ALA 55 HA 0.05 0.03 0.43 -0.75 4.34 4.09 3f0pA1 ALA 55 HB3 0.02 0.01 0.08 -0.04 1.41 1.48 3f0pA1 VAL 56 H 0.13 0.53 -0.13 -0.55 8.24 8.22 3f0pA1 VAL 56 HA 0.11 0.02 0.47 -0.75 4.13 3.99 3f0pA1 VAL 56 HB 0.26 0.11 0.12 -0.04 2.12 2.57 3f0pA1 VAL 56 HG13 0.20 -0.02 -0.18 -0.04 0.97 0.93 3f0pA1 VAL 56 HG23 0.23 0.02 -0.07 -0.04 0.95 1.09 3f0pA1 LEU 57 H 0.16 0.48 -0.16 -0.55 8.37 8.30 3f0pA1 LEU 57 HA 0.23 0.01 0.39 -0.75 4.35 4.23 3f0pA1 LEU 57 HB2 0.19 0.09 0.14 -0.04 1.64 2.02 3f0pA1 LEU 57 HB3 0.27 -0.01 0.01 -0.04 1.64 1.87 3f0pA1 LEU 57 HG 0.17 0.09 0.05 -0.04 1.64 1.91 3f0pA1 LEU 57 HD13 0.18 -0.03 -0.07 -0.04 0.93 0.97 3f0pA1 LEU 57 HD23 0.24 -0.01 -0.00 -0.04 0.89 1.08 3f0pA1 GLU 58 H 0.11 0.45 -0.23 -0.55 8.60 8.39 3f0pA1 GLU 58 HA 0.10 0.03 0.33 -0.75 4.29 3.99 3f0pA1 GLU 58 HB2 0.06 0.06 0.11 -0.04 2.09 2.28 3f0pA1 GLU 58 HB3 0.06 0.10 0.08 -0.04 1.99 2.19 3f0pA1 GLU 58 HG2 0.04 0.00 -0.12 -0.04 2.34 2.22 3f0pA1 GLU 58 HG3 0.04 -0.02 0.05 -0.04 2.34 2.36 3f0pA1 GLN 59 H 0.09 0.34 -0.38 -0.55 8.47 7.98 3f0pA1 GLN 59 HA 0.05 0.04 0.54 -0.75 4.36 4.24 3f0pA1 GLN 59 HB2 0.08 0.10 0.03 -0.04 2.15 2.32 3f0pA1 GLN 59 HB3 0.06 -0.04 0.08 -0.04 2.02 2.08 3f0pA1 GLN 59 HG2 0.06 0.33 0.12 -0.04 2.40 2.87 3f0pA1 GLN 59 HG3 0.05 -0.07 -0.02 -0.04 2.39 2.31 3f0pA1 GLN 59 HE21 0.03 -0.05 -0.05 -0.04 6.97 6.86 3f0pA1 GLN 59 HE22 0.04 0.08 -0.00 -0.04 7.69 7.76 3f0pA1 ALA 60 H 0.11 0.34 -0.53 -0.55 8.40 7.76 3f0pA1 ALA 60 HA 0.03 0.08 0.81 -0.75 4.34 4.50 3f0pA1 ALA 60 HB3 0.01 0.00 0.19 -0.04 1.41 1.57 3f0pA1 THR 61 H 0.03 0.35 -0.02 -0.55 8.28 8.09 3f0pA1 THR 61 HA 0.05 0.16 0.24 -0.75 4.39 4.10 3f0pA1 THR 61 HB 0.01 -0.09 0.11 -0.04 4.32 4.31 3f0pA1 THR 61 HG23 0.00 -0.02 -0.05 -0.04 1.22 1.11 3f0pA1 SER 62 H -0.01 0.04 -0.26 -0.55 8.46 7.68 3f0pA1 SER 62 HA -0.09 0.16 0.55 -0.75 4.49 4.35 3f0pA1 SER 62 HB2 -0.57 0.00 0.09 -0.04 3.95 3.43 3f0pA1 SER 62 HB3 -0.19 -0.18 0.08 -0.04 3.93 3.61 3f0pA1 THR 63 H 0.03 0.47 -0.27 -0.55 8.28 7.97 3f0pA1 THR 63 HA 0.12 0.02 0.42 -0.75 4.39 4.20 3f0pA1 THR 63 HB 0.07 0.04 0.08 -0.04 4.32 4.48 3f0pA1 THR 63 HG23 -0.31 -0.01 -0.05 -0.04 1.22 0.80 3f0pA1 GLU 64 H 0.08 0.50 0.41 -0.55 8.60 9.04 3f0pA1 GLU 64 HA 0.05 0.19 0.83 -0.75 4.29 4.61 3f0pA1 GLU 64 HB2 0.13 -0.17 0.14 -0.04 2.09 2.14 3f0pA1 GLU 64 HB3 0.08 0.03 -0.01 -0.04 1.99 2.05 3f0pA1 GLU 64 HG2 0.07 0.05 -0.01 -0.04 2.34 2.42 3f0pA1 GLU 64 HG3 0.28 0.14 0.01 -0.04 2.34 2.73 3f0pA1 TYR 65 H 0.18 0.26 0.21 -0.55 8.29 8.39 3f0pA1 TYR 65 HA 0.06 0.22 0.95 -0.75 4.56 5.03 3f0pA1 TYR 65 HB2 0.04 0.00 -0.00 -0.04 3.06 3.06 3f0pA1 TYR 65 HB3 0.04 -0.06 -0.05 -0.04 2.98 2.87 3f0pA1 TYR 65 HD2 0.05 0.04 -0.35 -0.04 7.15 6.85 3f0pA1 TYR 65 HE2 0.06 0.03 -0.11 -0.04 6.85 6.79 3f0pA1 ASP 66 H 0.16 0.42 0.17 -0.55 8.40 8.60 3f0pA1 ASP 66 HA 0.08 0.28 0.88 -0.75 4.63 5.11 3f0pA1 ASP 66 HB2 0.06 -0.05 0.19 -0.04 2.71 2.87 3f0pA1 ASP 66 HB3 0.06 0.10 0.00 -0.04 2.70 2.82 3f0pA1 LYS 67 H 0.05 0.20 0.15 -0.55 8.42 8.27 3f0pA1 LYS 67 HA 0.04 0.15 0.39 -0.75 4.32 4.14 3f0pA1 LYS 67 HB2 0.03 0.05 0.12 -0.04 1.87 2.03 3f0pA1 LYS 67 HB3 0.03 0.03 0.14 -0.04 1.79 1.95 3f0pA1 LYS 67 HG2 0.03 -0.07 0.07 -0.04 1.46 1.45 3f0pA1 LYS 67 HG3 0.03 0.04 -0.25 -0.04 1.46 1.24 3f0pA1 LYS 67 HD2 0.02 0.02 -0.01 -0.04 1.69 1.68 3f0pA1 LYS 67 HD3 0.02 0.02 0.03 -0.04 1.68 1.70 3f0pA1 LYS 67 HE2 0.02 0.02 -0.00 -0.04 2.99 2.99 3f0pA1 LYS 67 HE3 0.02 -0.00 0.00 -0.04 2.99 2.97 3f0pA1 ASP 68 H 0.05 -0.03 -0.40 -0.55 8.40 7.47 3f0pA1 ASP 68 HA 0.03 0.23 0.74 -0.75 4.63 4.87 3f0pA1 ASP 68 HB2 0.05 -0.09 -0.02 -0.04 2.71 2.60 3f0pA1 ASP 68 HB3 0.03 0.04 0.08 -0.04 2.70 2.81 3f0pA1 GLY 69 H 0.07 0.53 -0.28 -0.55 8.43 8.21 3f0pA1 GLY 69 HA2 0.03 0.09 0.27 -0.51 4.01 3.89 3f0pA1 GLY 69 HA3 0.01 0.11 0.53 -0.51 4.01 4.15 3f0pA1 ASN 70 H 0.11 -0.10 -0.31 -0.55 8.53 7.69 3f0pA1 ASN 70 HA 0.14 0.15 0.74 -0.75 4.76 5.04 3f0pA1 ASN 70 HB2 0.07 -0.09 -0.10 -0.04 2.88 2.72 3f0pA1 ASN 70 HB3 0.06 0.08 -0.28 -0.04 2.79 2.61 3f0pA1 ASN 70 HD21 0.03 0.03 -0.10 -0.04 7.03 6.96 3f0pA1 ASN 70 HD22 0.04 -0.01 -0.12 -0.04 7.74 7.61 3f0pA1 ILE 71 H 0.09 0.62 0.30 -0.55 8.25 8.71 3f0pA1 ILE 71 HA -0.20 0.19 0.63 -0.75 4.18 4.04 3f0pA1 ILE 71 HB -0.02 -0.01 0.20 -0.04 1.89 2.02 3f0pA1 ILE 71 HG12 -0.05 0.06 -0.00 -0.04 1.49 1.46 3f0pA1 ILE 71 HG13 0.16 -0.06 0.08 -0.04 1.21 1.35 3f0pA1 ILE 71 HG23 -0.10 0.02 -0.12 -0.04 0.93 0.69 3f0pA1 ILE 71 HD13 0.05 -0.00 -0.07 -0.04 0.88 0.81 3f0pA1 ILE 72 H -0.09 0.62 0.35 -0.55 8.25 8.58 3f0pA1 ILE 72 HA -0.00 0.23 0.88 -0.75 4.18 4.53 3f0pA1 ILE 72 HB 0.05 -0.06 0.05 -0.04 1.89 1.88 3f0pA1 ILE 72 HG12 0.04 -0.00 -0.45 -0.04 1.49 1.03 3f0pA1 ILE 72 HG13 0.06 0.01 -0.35 -0.04 1.21 0.88 3f0pA1 ILE 72 HG23 0.04 0.01 -0.24 -0.04 0.93 0.71 3f0pA1 ILE 72 HD13 0.06 -0.00 -0.22 -0.04 0.88 0.68 3f0pA1 GLY 73 H -0.05 0.34 0.25 -0.55 8.43 8.42 3f0pA1 GLY 73 HA2 -0.06 0.36 0.92 -0.51 4.01 4.72 3f0pA1 GLY 73 HA3 0.17 -0.03 0.31 -0.51 4.01 3.95 3f0pA1 TYR 74 H -0.35 0.81 -0.03 -0.55 8.29 8.16 3f0pA1 TYR 74 HA -0.49 0.04 0.46 -0.75 4.56 3.81 3f0pA1 TYR 74 HB2 -0.19 0.05 -0.16 -0.04 3.06 2.72 3f0pA1 TYR 74 HB3 -0.30 0.02 0.14 -0.04 2.98 2.80 3f0pA1 TYR 74 HD2 -0.16 -0.01 -0.10 -0.04 7.15 6.83 3f0pA1 TYR 74 HE2 0.02 0.01 -0.01 -0.04 6.85 6.83 3f0pA1 GLY 75 H -3.63 0.15 -0.08 -0.55 8.43 4.32 3f0pA1 GLY 75 HA2 -0.81 -0.08 0.38 -0.51 4.01 3.00 3f0pA1 GLY 75 HA3 -0.27 0.17 0.57 -0.51 4.01 3.97 3f0pA1 LEU 76 H -0.71 0.51 -0.07 -0.55 8.37 7.55 3f0pA1 LEU 76 HA -0.25 0.26 0.89 -0.75 4.35 4.49 3f0pA1 LEU 76 HB2 -0.90 -0.03 0.07 -0.04 1.64 0.73 3f0pA1 LEU 76 HB3 -0.47 -0.02 0.05 -0.04 1.64 1.15 3f0pA1 LEU 76 HG -0.17 0.02 -0.22 -0.04 1.64 1.23 3f0pA1 LEU 76 HD13 -0.30 0.08 -0.01 -0.04 0.93 0.65 3f0pA1 LEU 76 HD23 -0.23 0.00 -0.08 -0.04 0.89 0.53 3f0pA1 THR 77 H -0.02 0.77 0.27 -0.55 8.28 8.75 3f0pA1 THR 77 HA -0.02 0.31 1.02 -0.75 4.39 4.95 3f0pA1 THR 77 HB 0.07 -0.12 -0.33 -0.04 4.32 3.90 3f0pA1 THR 77 HG23 0.31 0.05 -0.32 -0.04 1.22 1.22 3f0pA1 LEU 78 H 0.08 0.62 0.27 -0.55 8.37 8.79 3f0pA1 LEU 78 HA 0.19 0.19 0.77 -0.75 4.35 4.75 3f0pA1 LEU 78 HB2 0.08 -0.09 0.03 -0.04 1.64 1.61 3f0pA1 LEU 78 HB3 0.10 0.04 0.12 -0.04 1.64 1.85 3f0pA1 LEU 78 HG 0.03 0.11 0.03 -0.04 1.64 1.76 3f0pA1 LEU 78 HD13 0.03 -0.00 -0.26 -0.04 0.93 0.66 3f0pA1 LEU 78 HD23 0.04 0.04 -0.18 -0.04 0.89 0.75 3f0pA1 ARG 79 H 0.15 0.02 -0.23 -0.55 8.46 7.85 3f0pA1 ARG 79 HA 0.02 0.11 0.62 -0.75 4.34 4.33 3f0pA1 ARG 79 HB2 0.08 -0.07 -0.05 -0.04 1.90 1.82 3f0pA1 ARG 79 HB3 0.09 0.00 -0.04 -0.04 1.80 1.81 3f0pA1 ARG 79 HG2 -0.02 0.08 -0.08 -0.04 1.67 1.61 3f0pA1 ARG 79 HG3 0.02 -0.03 -0.02 -0.04 1.67 1.60 3f0pA1 ARG 79 HD2 0.04 -0.02 -0.05 -0.04 3.22 3.14 3f0pA1 ARG 79 HD3 0.04 -0.01 -0.08 -0.04 3.22 3.12 3f0pA1 GLU 80 H -0.22 0.09 0.09 -0.55 8.60 8.02 3f0pA1 GLU 80 HA -2.05 0.03 0.20 -0.75 4.29 1.72 3f0pA1 GLU 80 HB2 -0.37 0.03 0.09 -0.04 2.09 1.79 3f0pA1 GLU 80 HB3 -0.22 -0.06 0.10 -0.04 1.99 1.77 3f0pA1 GLU 80 HG2 -0.18 -0.06 -0.32 -0.04 2.34 1.75 3f0pA1 GLU 80 HG3 -0.36 0.14 -0.05 -0.04 2.34 2.03 3f0pA1 THR 81 H -0.48 0.17 0.12 -0.55 8.28 7.55 3f0pA1 THR 81 HA -0.03 0.19 0.58 -0.75 4.39 4.37 3f0pA1 THR 81 HB 0.21 -0.08 0.20 -0.04 4.32 4.62 3f0pA1 THR 81 HG23 0.23 0.06 -0.22 -0.04 1.22 1.25 3f0pA1 SER 82 H -0.03 0.19 0.12 -0.55 8.46 8.20 3f0pA1 SER 82 HA -0.08 0.13 0.49 -0.75 4.49 4.27 3f0pA1 SER 82 HB2 -0.66 0.02 0.07 -0.04 3.95 3.35 3f0pA1 SER 82 HB3 -0.39 -0.04 0.16 -0.04 3.93 3.62 3f0pA1 TYR 83 H 0.20 0.08 -0.46 -0.55 8.29 7.56 3f0pA1 TYR 83 HA 0.19 0.26 0.99 -0.75 4.56 5.25 3f0pA1 TYR 83 HB2 0.19 0.01 0.10 -0.04 3.06 3.32 3f0pA1 TYR 83 HB3 0.22 0.03 -0.10 -0.04 2.98 3.09 3f0pA1 TYR 83 HD2 0.23 0.13 -0.14 -0.04 7.15 7.32 3f0pA1 TYR 83 HE2 -0.01 -0.03 -0.01 -0.04 6.85 6.76 3f0pA1 VAL 84 H 0.17 0.72 0.34 -0.55 8.24 8.92 3f0pA1 VAL 84 HA 0.08 0.19 0.79 -0.75 4.13 4.43 3f0pA1 VAL 84 HB 0.04 -0.07 0.21 -0.04 2.12 2.25 3f0pA1 VAL 84 HG13 -0.11 0.02 -0.05 -0.04 0.97 0.78 3f0pA1 VAL 84 HG23 0.18 0.01 -0.03 -0.04 0.95 1.06 3f0pA1 PHE 85 H 0.01 0.79 0.18 -0.55 8.34 8.77 3f0pA1 PHE 85 HA 0.02 0.12 0.77 -0.75 4.62 4.78 3f0pA1 PHE 85 HB2 0.11 -0.05 -0.42 -0.04 3.15 2.75 3f0pA1 PHE 85 HB3 0.04 -0.03 -0.24 -0.04 3.06 2.78 3f0pA1 PHE 85 HD2 0.06 -0.03 -0.18 -0.04 7.28 7.09 3f0pA1 PHE 85 HE2 0.08 0.12 -0.11 -0.04 7.38 7.42 3f0pA1 PHE 85 HZ 0.14 -0.02 -0.24 -0.04 7.32 7.16 3f0pA1 GLU 86 H -0.25 0.59 0.25 -0.55 8.60 8.65 3f0pA1 GLU 86 HA -0.08 0.28 1.08 -0.75 4.29 4.82 3f0pA1 GLU 86 HB2 -0.12 -0.08 0.19 -0.04 2.09 2.04 3f0pA1 GLU 86 HB3 -0.08 0.11 -0.07 -0.04 1.99 1.90 3f0pA1 GLU 86 HG2 -0.10 -0.03 -0.09 -0.04 2.34 2.09 3f0pA1 GLU 86 HG3 -0.09 0.01 -0.11 -0.04 2.34 2.12 3f0pA1 ILE 87 H -0.05 0.63 0.26 -0.55 8.25 8.54 3f0pA1 ILE 87 HA -0.11 0.18 0.96 -0.75 4.18 4.46 3f0pA1 ILE 87 HB 0.01 0.12 0.19 -0.04 1.89 2.17 3f0pA1 ILE 87 HG12 0.00 -0.07 -0.34 -0.04 1.49 1.04 3f0pA1 ILE 87 HG13 0.16 0.02 -0.09 -0.04 1.21 1.27 3f0pA1 ILE 87 HG23 -0.01 -0.00 -0.11 -0.04 0.93 0.77 3f0pA1 ILE 87 HD13 -0.07 0.02 -0.26 -0.04 0.88 0.52 3f0pA1 ASP 88 H -0.06 0.19 0.10 -0.55 8.40 8.08 3f0pA1 ASP 88 HA -0.04 0.01 0.33 -0.75 4.63 4.18 3f0pA1 ASP 88 HB2 -0.02 0.22 0.01 -0.04 2.71 2.87 3f0pA1 ASP 88 HB3 -0.02 -0.10 0.26 -0.04 2.70 2.81 3f0pA1 ASP 89 H -0.02 0.14 0.21 -0.55 8.40 8.18 3f0pA1 ASP 89 HA -0.02 0.12 0.50 -0.75 4.63 4.46 3f0pA1 ASP 89 HB2 -0.01 -0.01 0.19 -0.04 2.71 2.85 3f0pA1 ASP 89 HB3 -0.02 -0.05 0.08 -0.04 2.70 2.67 3f0pA1 ARG 90 H -0.03 0.58 -0.40 -0.55 8.46 8.05 3f0pA1 ARG 90 HA -0.01 0.15 1.06 -0.75 4.34 4.78 3f0pA1 ARG 90 HB2 -0.00 0.13 0.13 -0.04 1.90 2.11 3f0pA1 ARG 90 HB3 0.00 0.01 -0.13 -0.04 1.80 1.64 3f0pA1 ARG 90 HG2 -0.01 -0.20 -0.24 -0.04 1.67 1.18 3f0pA1 ARG 90 HG3 -0.00 0.16 -0.14 -0.04 1.67 1.65 3f0pA1 ARG 90 HD2 0.00 0.03 0.01 -0.04 3.22 3.22 3f0pA1 ARG 90 HD3 -0.00 0.02 0.06 -0.04 3.22 3.26 3f0pA1 ARG 91 H -0.03 0.17 0.11 -0.55 8.46 8.15 3f0pA1 ARG 91 HA -0.09 0.08 0.85 -0.75 4.34 4.42 3f0pA1 ARG 91 HB2 -0.07 -0.03 0.04 -0.04 1.90 1.80 3f0pA1 ARG 91 HB3 -0.06 -0.02 0.17 -0.04 1.80 1.85 3f0pA1 ARG 91 HG2 -0.50 0.07 -0.28 -0.04 1.67 0.92 3f0pA1 ARG 91 HG3 -0.23 -0.02 -0.03 -0.04 1.67 1.36 3f0pA1 ARG 91 HD2 0.00 -0.02 -0.03 -0.04 3.22 3.13 3f0pA1 ARG 91 HD3 -0.06 -0.02 -0.04 -0.04 3.22 3.05 3f0pA1 LEU 92 H -0.07 0.51 0.30 -0.55 8.37 8.57 3f0pA1 LEU 92 HA -0.05 0.17 0.86 -0.75 4.35 4.58 3f0pA1 LEU 92 HB2 0.19 0.02 0.07 -0.04 1.64 1.88 3f0pA1 LEU 92 HB3 0.05 -0.04 0.09 -0.04 1.64 1.70 3f0pA1 LEU 92 HG 0.06 0.05 -0.08 -0.04 1.64 1.63 3f0pA1 LEU 92 HD13 0.18 0.00 -0.08 -0.04 0.93 0.99 3f0pA1 LEU 92 HD23 0.02 0.04 -0.27 -0.04 0.89 0.64 3f0pA1 TYR 93 H 0.17 0.54 0.36 -0.55 8.29 8.81 3f0pA1 TYR 93 HA 0.20 0.23 0.98 -0.75 4.56 5.21 3f0pA1 TYR 93 HB2 0.13 0.08 -0.13 -0.04 3.06 3.10 3f0pA1 TYR 93 HB3 0.18 -0.08 0.10 -0.04 2.98 3.13 3f0pA1 TYR 93 HD2 0.10 0.09 -0.36 -0.04 7.15 6.93 3f0pA1 TYR 93 HE2 0.06 0.06 -0.12 -0.04 6.85 6.81 3f0pA1 ALA 94 H 0.38 0.50 0.29 -0.55 8.40 9.03 3f0pA1 ALA 94 HA 0.07 0.31 1.06 -0.75 4.34 5.03 3f0pA1 ALA 94 HB3 0.04 -0.03 -0.07 -0.04 1.41 1.31 3f0pA1 TRP 95 H 0.16 0.43 0.26 -0.55 7.97 8.27 3f0pA1 TRP 95 HA 0.08 0.12 0.43 -0.75 4.62 4.50 3f0pA1 TRP 95 HB2 0.04 -0.04 0.15 -0.04 3.23 3.33 3f0pA1 TRP 95 HB3 0.01 -0.04 0.07 -0.04 3.23 3.22 3f0pA1 TRP 95 HD1 0.07 0.08 -0.27 -0.04 7.22 7.05 3f0pA1 TRP 95 HE1 0.01 0.03 -0.18 -0.04 10.20 10.02 3f0pA1 TRP 95 HE3 0.02 0.02 -0.02 -0.04 7.59 7.57 3f0pA1 TRP 95 HZ2 -0.06 0.13 -0.24 -0.04 7.44 7.23 3f0pA1 TRP 95 HZ3 -0.12 0.03 -0.06 -0.04 7.13 6.94 3f0pA1 TRP 95 HH2 -0.22 0.07 -0.33 -0.04 7.19 6.67 3f0pA1 CYS 96 H -0.10 0.12 -0.10 -0.55 8.50 7.88 3f0pA1 CYS 96 HA -0.86 0.24 0.45 -0.75 4.58 3.65 3f0pA1 CYS 96 HB2 -0.45 0.26 0.36 -0.04 2.97 3.09 3f0pA1 CYS 96 HB3 -0.17 0.13 -0.04 -0.04 2.97 2.85 3f0pA1 ALA 97 H -0.86 0.71 0.20 -0.55 8.40 7.90 3f0pA1 ALA 97 HA -0.77 0.08 0.29 -0.75 4.34 3.19 3f0pA1 ALA 97 HB3 -1.20 -0.01 -0.20 -0.04 1.41 -0.04 3f0pA1 LEU 98 H -0.39 0.17 -0.16 -0.55 8.37 7.45 3f0pA1 LEU 98 HA -0.18 0.11 0.29 -0.75 4.35 3.80 3f0pA1 LEU 98 HB2 -0.14 0.06 0.01 -0.04 1.64 1.53 3f0pA1 LEU 98 HB3 -0.08 -0.01 -0.02 -0.04 1.64 1.49 3f0pA1 LEU 98 HG -0.17 -0.02 -0.22 -0.04 1.64 1.19 3f0pA1 LEU 98 HD13 -0.08 -0.01 -0.05 -0.04 0.93 0.75 3f0pA1 LEU 98 HD23 0.03 0.01 -0.10 -0.04 0.89 0.79 3f0pA1 ASP 99 H -0.30 0.08 -0.40 -0.55 8.40 7.24 3f0pA1 ASP 99 HA -0.79 0.05 0.36 -0.75 4.63 3.49 3f0pA1 ASP 99 HB2 -0.29 0.09 0.07 -0.04 2.71 2.54 3f0pA1 ASP 99 HB3 -0.83 0.07 -0.07 -0.04 2.70 1.83 3f0pA1 THR 100 H -0.21 0.36 -0.38 -0.55 8.28 7.51 3f0pA1 THR 100 HA 0.08 0.05 0.26 -0.75 4.39 4.03 3f0pA1 THR 100 HB 0.40 -0.01 -0.02 -0.04 4.32 4.65 3f0pA1 THR 100 HG23 0.21 0.04 -0.09 -0.04 1.22 1.34 3f0pA1 LEU 101 H -0.08 0.35 -0.55 -0.55 8.37 7.54 3f0pA1 LEU 101 HA 0.24 0.11 0.48 -0.75 4.35 4.43 3f0pA1 LEU 101 HB2 0.01 0.10 -0.00 -0.04 1.64 1.71 3f0pA1 LEU 101 HB3 0.27 -0.05 -0.03 -0.04 1.64 1.79 3f0pA1 LEU 101 HG 0.11 0.17 -0.11 -0.04 1.64 1.77 3f0pA1 LEU 101 HD13 0.12 -0.03 -0.25 -0.04 0.93 0.73 3f0pA1 LEU 101 HD23 0.26 -0.01 -0.20 -0.04 0.89 0.90 3f0pA1 ILE 102 H -0.21 0.24 -0.16 -0.55 8.25 7.57 3f0pA1 ILE 102 HA -0.03 0.10 0.49 -0.75 4.18 3.99 3f0pA1 ILE 102 HB -0.42 0.02 0.13 -0.04 1.89 1.57 3f0pA1 ILE 102 HG12 -0.01 0.05 0.02 -0.04 1.49 1.51 3f0pA1 ILE 102 HG13 -0.15 0.02 -0.07 -0.04 1.21 0.97 3f0pA1 ILE 102 HG23 0.16 -0.01 -0.22 -0.04 0.93 0.82 3f0pA1 ILE 102 HD13 -0.38 -0.03 -0.15 -0.04 0.88 0.28 3f0pA1 PHE 103 H -0.22 0.49 -0.02 -0.55 8.34 8.04 3f0pA1 PHE 103 HA 0.01 0.00 0.18 -0.75 4.62 4.05 3f0pA1 PHE 103 HB2 -0.22 0.09 -0.02 -0.04 3.15 2.96 3f0pA1 PHE 103 HB3 -0.13 -0.01 -0.06 -0.04 3.06 2.82 3f0pA1 PHE 103 HD2 -0.40 0.01 -0.15 -0.04 7.28 6.70 3f0pA1 PHE 103 HE2 -0.21 0.05 -0.28 -0.04 7.38 6.90 3f0pA1 PHE 103 HZ -0.22 -0.13 -0.03 -0.04 7.32 6.91 3f0pA1 PRO 104 HA 0.25 0.06 0.37 -0.51 4.44 4.61 3f0pA1 PRO 104 HB2 0.19 0.04 -0.40 -0.04 2.28 2.07 3f0pA1 PRO 104 HB3 0.13 0.23 0.05 -0.04 2.02 2.38 3f0pA1 PRO 104 HG2 0.23 0.04 -0.07 -0.04 2.03 2.18 3f0pA1 PRO 104 HG3 0.30 -0.03 -0.01 -0.04 2.03 2.24 3f0pA1 PRO 104 HD2 0.24 0.12 -0.68 -0.04 3.68 3.32 3f0pA1 PRO 104 HD3 0.48 0.05 -0.14 -0.04 3.65 4.00 3f0pA1 ALA 105 H 0.15 0.31 -0.30 -0.55 8.40 8.01 3f0pA1 ALA 105 HA 0.09 -0.03 0.49 -0.75 4.34 4.13 3f0pA1 ALA 105 HB3 0.06 0.07 0.11 -0.04 1.41 1.61 3f0pA1 LEU 106 H 0.13 0.27 -0.27 -0.55 8.37 7.95 3f0pA1 LEU 106 HA 0.04 0.06 0.39 -0.75 4.35 4.08 3f0pA1 LEU 106 HB2 0.12 0.06 0.07 -0.04 1.64 1.85 3f0pA1 LEU 106 HB3 0.03 -0.04 0.01 -0.04 1.64 1.59 3f0pA1 LEU 106 HG 0.15 0.18 -0.02 -0.04 1.64 1.90 3f0pA1 LEU 106 HD13 0.21 -0.03 -0.10 -0.04 0.93 0.96 3f0pA1 LEU 106 HD23 0.04 -0.01 -0.07 -0.04 0.89 0.81 3f0pA1 ILE 107 H 0.10 0.48 -0.15 -0.55 8.25 8.12 3f0pA1 ILE 107 HA -0.00 0.09 0.52 -0.75 4.18 4.04 3f0pA1 ILE 107 HB 0.12 0.04 0.02 -0.04 1.89 2.03 3f0pA1 ILE 107 HG12 -0.04 -0.00 -0.35 -0.04 1.49 1.05 3f0pA1 ILE 107 HG13 -0.01 -0.05 -0.16 -0.04 1.21 0.96 3f0pA1 ILE 107 HG23 0.04 -0.02 -0.12 -0.04 0.93 0.79 3f0pA1 ILE 107 HD13 0.08 -0.03 -0.17 -0.04 0.88 0.72 3f0pA1 GLY 108 H 0.06 0.29 -0.29 -0.55 8.43 7.94 3f0pA1 GLY 108 HA2 0.04 -0.01 0.29 -0.51 4.01 3.82 3f0pA1 GLY 108 HA3 0.02 0.04 0.54 -0.51 4.01 4.11 3f0pA1 ARG 109 H 0.07 0.36 0.02 -0.55 8.46 8.36 3f0pA1 ARG 109 HA 0.02 0.12 0.91 -0.75 4.34 4.63 3f0pA1 ARG 109 HB2 0.05 -0.02 -0.14 -0.04 1.90 1.74 3f0pA1 ARG 109 HB3 0.00 -0.01 -0.02 -0.04 1.80 1.74 3f0pA1 ARG 109 HG2 0.02 0.15 -0.51 -0.04 1.67 1.28 3f0pA1 ARG 109 HG3 0.01 -0.01 -0.14 -0.04 1.67 1.49 3f0pA1 ARG 109 HD2 0.01 0.35 0.01 -0.04 3.22 3.55 3f0pA1 ARG 109 HD3 0.00 -0.03 -0.06 -0.04 3.22 3.09 3f0pA1 THR 110 H -0.01 0.09 0.15 -0.55 8.28 7.97 3f0pA1 THR 110 HA -0.01 0.26 0.88 -0.75 4.39 4.76 3f0pA1 THR 110 HB -0.04 -0.04 0.11 -0.04 4.32 4.31 3f0pA1 THR 110 HG23 -0.06 0.00 -0.27 -0.04 1.22 0.85 3f0pA1 ALA 111 H -0.11 0.65 0.38 -0.55 8.40 8.77 3f0pA1 ALA 111 HA -0.32 0.36 1.01 -0.75 4.34 4.64 3f0pA1 ALA 111 HB3 -0.87 -0.01 -0.05 -0.04 1.41 0.44 3f0pA1 ARG 112 H -0.24 0.65 0.35 -0.55 8.46 8.67 3f0pA1 ARG 112 HA -0.13 0.14 1.07 -0.75 4.34 4.67 3f0pA1 ARG 112 HB2 -0.12 -0.01 0.20 -0.04 1.90 1.94 3f0pA1 ARG 112 HB3 -0.10 0.02 0.03 -0.04 1.80 1.71 3f0pA1 ARG 112 HG2 -0.09 -0.01 -0.03 -0.04 1.67 1.50 3f0pA1 ARG 112 HG3 -0.10 0.03 -0.02 -0.04 1.67 1.54 3f0pA1 ARG 112 HD2 -0.06 -0.03 -0.04 -0.04 3.22 3.05 3f0pA1 ARG 112 HD3 -0.07 0.02 -0.02 -0.04 3.22 3.11 3f0pA1 VAL 113 H -0.11 0.69 0.37 -0.55 8.24 8.64 3f0pA1 VAL 113 HA -0.01 0.37 0.93 -0.75 4.13 4.67 3f0pA1 VAL 113 HB -0.06 -0.06 0.10 -0.04 2.12 2.06 3f0pA1 VAL 113 HG13 0.16 -0.01 -0.15 -0.04 0.97 0.93 3f0pA1 VAL 113 HG23 0.05 0.01 -0.13 -0.04 0.95 0.83 3f0pA1 SER 114 H 0.03 0.58 0.39 -0.55 8.46 8.91 3f0pA1 SER 114 HA -0.14 0.20 0.90 -0.75 4.49 4.70 3f0pA1 SER 114 HB2 -0.13 0.07 0.21 -0.04 3.95 4.06 3f0pA1 SER 114 HB3 -0.09 -0.01 -0.03 -0.04 3.93 3.76 3f0pA1 SER 115 H -0.21 0.71 0.41 -0.55 8.46 8.83 3f0pA1 SER 115 HA -0.06 0.26 0.74 -0.75 4.49 4.67 3f0pA1 SER 115 HB2 0.21 -0.01 -0.21 -0.04 3.95 3.90 3f0pA1 SER 115 HB3 0.07 -0.10 -0.06 -0.04 3.93 3.80 3f0pA1 HIS 116 H -0.01 0.29 0.22 -0.55 8.41 8.36 3f0pA1 HIS 116 HA -0.06 0.21 0.71 -0.75 4.63 4.72 3f0pA1 HIS 116 HB2 -0.09 -0.03 -0.00 -0.04 3.26 3.09 3f0pA1 HIS 116 HB3 -0.07 0.03 -0.16 -0.04 3.20 2.96 3f0pA1 HIS 116 HD2 -0.04 0.19 -0.09 -0.04 6.97 6.99 3f0pA1 HIS 116 HE1 -0.02 -0.01 -0.07 -0.04 7.75 7.60 3f0pA1 CYS 117 H -0.00 0.72 0.03 -0.55 8.50 8.70 3f0pA1 CYS 117 HA -0.17 0.20 0.39 -0.75 4.58 4.25 3f0pA1 CYS 117 HB2 -0.01 0.15 0.09 -0.04 2.97 3.15 3f0pA1 CYS 117 HB3 -0.00 -0.11 0.20 -0.04 2.97 3.01 3f0pA1 ALA 118 H -0.76 0.50 0.40 -0.55 8.40 7.99 3f0pA1 ALA 118 HA -0.29 0.16 0.41 -0.75 4.34 3.86 3f0pA1 ALA 118 HB3 -1.05 0.01 0.10 -0.04 1.41 0.43 3f0pA1 ALA 119 H -0.11 -0.15 -0.22 -0.55 8.40 7.37 3f0pA1 ALA 119 HA 0.20 0.30 0.79 -0.75 4.34 4.88 3f0pA1 ALA 119 HB3 0.24 -0.02 0.00 -0.04 1.41 1.59 3f0pA1 THR 120 H 0.01 -0.14 -0.09 -0.55 8.28 7.52 3f0pA1 THR 120 HA 0.05 0.37 1.06 -0.75 4.39 5.12 3f0pA1 THR 120 HB 0.04 0.08 0.09 -0.04 4.32 4.50 3f0pA1 THR 120 HG23 0.07 -0.00 -0.15 -0.04 1.22 1.10 3f0pA1 GLY 121 H -0.01 0.35 0.08 -0.55 8.43 8.30 3f0pA1 GLY 121 HA2 -0.01 0.12 0.27 -0.51 4.01 3.89 3f0pA1 GLY 121 HA3 -0.01 0.15 0.49 -0.51 4.01 4.12 3f0pA1 ALA 122 H 0.03 -0.11 -0.33 -0.55 8.40 7.44 3f0pA1 ALA 122 HA 0.05 0.16 0.44 -0.75 4.34 4.23 3f0pA1 ALA 122 HB3 0.01 -0.01 0.07 -0.04 1.41 1.44 3f0pA1 PRO 123 HA -0.36 0.21 0.74 -0.51 4.44 4.52 3f0pA1 PRO 123 HB2 -0.08 -0.03 0.05 -0.04 2.28 2.17 3f0pA1 PRO 123 HB3 -0.18 0.08 0.15 -0.04 2.02 2.03 3f0pA1 PRO 123 HG2 0.01 -0.00 0.11 -0.04 2.03 2.11 3f0pA1 PRO 123 HG3 0.10 0.08 0.14 -0.04 2.03 2.31 3f0pA1 PRO 123 HD2 0.01 0.03 0.24 -0.04 3.68 3.92 3f0pA1 PRO 123 HD3 0.08 0.16 0.28 -0.04 3.65 4.13 3f0pA1 VAL 124 H -0.27 0.63 0.32 -0.55 8.24 8.37 3f0pA1 VAL 124 HA -0.14 0.35 0.90 -0.75 4.13 4.49 3f0pA1 VAL 124 HB -0.23 0.05 0.04 -0.04 2.12 1.94 3f0pA1 VAL 124 HG13 -0.07 -0.01 -0.26 -0.04 0.97 0.60 3f0pA1 VAL 124 HG23 -0.22 -0.04 -0.35 -0.04 0.95 0.30 3f0pA1 SER 125 H -0.17 0.69 0.42 -0.55 8.46 8.86 3f0pA1 SER 125 HA -0.21 0.16 0.65 -0.75 4.49 4.33 3f0pA1 SER 125 HB2 -0.12 0.08 0.21 -0.04 3.95 4.07 3f0pA1 SER 125 HB3 -0.13 0.01 0.09 -0.04 3.93 3.86 3f0pA1 LEU 126 H -0.16 0.65 0.41 -0.55 8.37 8.73 3f0pA1 LEU 126 HA -0.12 0.35 0.41 -0.75 4.35 4.24 3f0pA1 LEU 126 HB2 -0.14 0.04 0.08 -0.04 1.64 1.59 3f0pA1 LEU 126 HB3 -0.18 0.00 0.02 -0.04 1.64 1.44 3f0pA1 LEU 126 HG -0.11 0.02 -0.34 -0.04 1.64 1.18 3f0pA1 LEU 126 HD13 -0.10 -0.02 -0.16 -0.04 0.93 0.62 3f0pA1 LEU 126 HD23 -0.35 -0.00 -0.23 -0.04 0.89 0.26 3f0pA1 THR 127 H -0.10 0.64 0.26 -0.55 8.28 8.53 3f0pA1 THR 127 HA -0.10 0.28 1.11 -0.75 4.39 4.93 3f0pA1 THR 127 HB -0.08 -0.13 0.06 -0.04 4.32 4.14 3f0pA1 THR 127 HG23 -0.07 0.01 -0.15 -0.04 1.22 0.97 3f0pA1 VAL 128 H -0.08 0.70 0.33 -0.55 8.24 8.64 3f0pA1 VAL 128 HA -0.08 0.13 1.12 -0.75 4.13 4.54 3f0pA1 VAL 128 HB 0.05 -0.00 0.18 -0.04 2.12 2.31 3f0pA1 VAL 128 HG13 0.21 0.03 -0.07 -0.04 0.97 1.10 3f0pA1 VAL 128 HG23 0.03 -0.01 -0.23 -0.04 0.95 0.70 3f0pA1 SER 129 H -0.04 0.66 0.33 -0.55 8.46 8.87 3f0pA1 SER 129 HA 0.03 0.20 0.85 -0.75 4.49 4.82 3f0pA1 SER 129 HB2 0.02 0.04 0.09 -0.04 3.95 4.06 3f0pA1 SER 129 HB3 -0.01 -0.01 -0.01 -0.04 3.93 3.86 3f0pA1 PRO 130 HA 0.14 0.05 0.26 -0.51 4.44 4.37 3f0pA1 PRO 130 HB2 0.07 -0.01 -0.04 -0.04 2.28 2.25 3f0pA1 PRO 130 HB3 0.07 0.10 0.07 -0.04 2.02 2.22 3f0pA1 PRO 130 HG2 0.04 0.07 -0.13 -0.04 2.03 1.97 3f0pA1 PRO 130 HG3 0.07 0.19 -0.25 -0.04 2.03 1.99 3f0pA1 PRO 130 HD2 0.04 0.04 0.06 -0.04 3.68 3.78 3f0pA1 PRO 130 HD3 0.05 0.15 -0.16 -0.04 3.65 3.64 3f0pA1 SER 131 H 0.11 -0.05 -0.37 -0.55 8.46 7.60 3f0pA1 SER 131 HA 0.20 0.28 0.90 -0.75 4.49 5.13 3f0pA1 SER 131 HB2 0.09 -0.00 0.03 -0.04 3.95 4.03 3f0pA1 SER 131 HB3 0.08 0.02 -0.11 -0.04 3.93 3.87 3f0pA1 GLU 132 H 0.06 0.11 -0.01 -0.55 8.60 8.21 3f0pA1 GLU 132 HA -0.30 0.14 0.60 -0.75 4.29 3.97 3f0pA1 GLU 132 HB2 -0.09 0.02 0.11 -0.04 2.09 2.10 3f0pA1 GLU 132 HB3 0.00 0.10 -0.29 -0.04 1.99 1.77 3f0pA1 GLU 132 HG2 -0.02 -0.15 -0.12 -0.04 2.34 2.01 3f0pA1 GLU 132 HG3 -0.07 0.04 -0.38 -0.04 2.34 1.88 3f0pA1 ILE 133 H -0.41 0.14 0.20 -0.55 8.25 7.63 3f0pA1 ILE 133 HA -0.25 0.34 1.19 -0.75 4.18 4.70 3f0pA1 ILE 133 HB -0.23 0.05 0.08 -0.04 1.89 1.75 3f0pA1 ILE 133 HG12 -0.29 -0.04 0.09 -0.04 1.49 1.20 3f0pA1 ILE 133 HG13 -0.16 -0.02 -0.17 -0.04 1.21 0.82 3f0pA1 ILE 133 HG23 -0.65 0.00 -0.09 -0.04 0.93 0.15 3f0pA1 ILE 133 HD13 -0.52 -0.00 -0.14 -0.04 0.88 0.17 3f0pA1 GLN 134 H -0.12 0.69 0.39 -0.55 8.47 8.88 3f0pA1 GLN 134 HA -0.05 0.10 0.72 -0.75 4.36 4.37 3f0pA1 GLN 134 HB2 -0.06 0.04 -0.03 -0.04 2.15 2.06 3f0pA1 GLN 134 HB3 -0.05 -0.06 0.11 -0.04 2.02 1.97 3f0pA1 GLN 134 HG2 -0.07 0.01 -0.67 -0.04 2.40 1.63 3f0pA1 GLN 134 HG3 -0.04 -0.00 -0.13 -0.04 2.39 2.18 3f0pA1 GLN 134 HE21 -0.02 -0.03 0.03 -0.04 6.97 6.91 3f0pA1 GLN 134 HE22 -0.03 -0.02 -0.06 -0.04 7.69 7.54 3f0pA1 ALA 135 H -0.04 0.15 0.16 -0.55 8.40 8.12 3f0pA1 ALA 135 HA -0.04 0.04 0.31 -0.75 4.34 3.89 3f0pA1 ALA 135 HB3 -0.06 0.03 0.01 -0.04 1.41 1.35 3f0pA1 VAL 136 H -0.05 -0.00 -0.20 -0.55 8.24 7.44 3f0pA1 VAL 136 HA -0.11 0.20 0.59 -0.75 4.13 4.05 3f0pA1 VAL 136 HB -0.03 -0.06 0.11 -0.04 2.12 2.10 3f0pA1 VAL 136 HG13 -0.11 0.05 -0.13 -0.04 0.97 0.74 3f0pA1 VAL 136 HG23 -0.14 -0.03 -0.13 -0.04 0.95 0.61 3f0pA1 GLU 137 H -0.11 0.78 0.40 -0.55 8.60 9.12 3f0pA1 GLU 137 HA -0.05 -0.07 0.92 -0.75 4.29 4.34 3f0pA1 GLU 137 HB2 -0.08 0.06 0.17 -0.04 2.09 2.19 3f0pA1 GLU 137 HB3 -0.06 -0.02 -0.00 -0.04 1.99 1.87 3f0pA1 GLU 137 HG2 -0.04 -0.03 -0.20 -0.04 2.34 2.03 3f0pA1 GLU 137 HG3 -0.06 0.13 -0.55 -0.04 2.34 1.82 3f0pA1 PRO 138 HA -0.03 0.12 0.46 -0.51 4.44 4.47 3f0pA1 PRO 138 HB2 -0.00 -0.09 0.09 -0.04 2.28 2.24 3f0pA1 PRO 138 HB3 -0.01 0.07 0.16 -0.04 2.02 2.20 3f0pA1 PRO 138 HG2 -0.00 0.21 0.15 -0.04 2.03 2.35 3f0pA1 PRO 138 HG3 -0.01 0.01 0.15 -0.04 2.03 2.14 3f0pA1 PRO 138 HD2 -0.05 0.03 0.28 -0.04 3.68 3.90 3f0pA1 PRO 138 HD3 -0.05 0.29 0.44 -0.04 3.65 4.29 3f0pA1 ALA 139 H -0.00 0.13 0.19 -0.55 8.40 8.16 3f0pA1 ALA 139 HA 0.00 0.22 0.11 -0.75 4.34 3.92 3f0pA1 ALA 139 HB3 0.02 0.00 0.14 -0.04 1.41 1.53 3f0pA1 GLY 140 H 0.02 0.07 -0.25 -0.55 8.43 7.73 3f0pA1 GLY 140 HA2 0.06 0.13 0.63 -0.51 4.01 4.31 3f0pA1 GLY 140 HA3 0.04 -0.07 0.38 -0.51 4.01 3.85 3f0pA1 MET 141 H 0.01 0.34 -0.41 -0.55 8.47 7.87 3f0pA1 MET 141 HA 0.05 0.15 0.13 -0.75 4.52 4.10 3f0pA1 MET 141 HB2 -0.05 0.22 0.00 -0.04 2.15 2.29 3f0pA1 MET 141 HB3 -0.04 -0.12 -0.03 -0.04 2.03 1.80 3f0pA1 MET 141 HG2 0.15 -0.00 -0.15 -0.04 2.63 2.59 3f0pA1 MET 141 HG3 0.00 0.07 0.01 -0.04 2.56 2.60 3f0pA1 MET 141 HE3 -0.19 0.02 -0.15 -0.04 2.10 1.74 3f0pA1 ALA 142 H 0.16 0.47 0.18 -0.55 8.40 8.66 3f0pA1 ALA 142 HA 0.10 0.08 0.97 -0.75 4.34 4.73 3f0pA1 ALA 142 HB3 0.07 -0.00 -0.22 -0.04 1.41 1.22 3f0pA1 VAL 143 H 0.07 0.70 0.28 -0.55 8.24 8.74 3f0pA1 VAL 143 HA 0.09 0.34 1.00 -0.75 4.13 4.82 3f0pA1 VAL 143 HB -0.01 -0.05 -0.10 -0.04 2.12 1.92 3f0pA1 VAL 143 HG13 -0.19 0.03 -0.21 -0.04 0.97 0.56 3f0pA1 VAL 143 HG23 0.01 -0.03 -0.34 -0.04 0.95 0.55 3f0pA1 SER 144 H 0.11 0.36 0.29 -0.55 8.46 8.67 3f0pA1 SER 144 HA 0.03 0.25 1.12 -0.75 4.49 5.14 3f0pA1 SER 144 HB2 0.23 0.16 0.11 -0.04 3.95 4.41 3f0pA1 SER 144 HB3 0.06 -0.09 0.08 -0.04 3.93 3.95 3f0pA1 LEU 145 H 0.02 0.72 0.41 -0.55 8.37 8.97 3f0pA1 LEU 145 HA -0.09 0.08 0.79 -0.75 4.35 4.38 3f0pA1 LEU 145 HB2 -0.16 0.03 0.03 -0.04 1.64 1.50 3f0pA1 LEU 145 HB3 -0.10 0.06 -0.00 -0.04 1.64 1.55 3f0pA1 LEU 145 HG -0.11 -0.04 -0.36 -0.04 1.64 1.08 3f0pA1 LEU 145 HD13 -0.36 -0.01 -0.15 -0.04 0.93 0.36 3f0pA1 LEU 145 HD23 -0.06 0.02 -0.09 -0.04 0.89 0.72 3f0pA1 VAL 146 H 0.10 0.17 0.08 -0.55 8.24 8.05 3f0pA1 VAL 146 HA 0.21 0.21 0.14 -0.75 4.13 3.94 3f0pA1 VAL 146 HB 0.08 0.11 -0.02 -0.04 2.12 2.24 3f0pA1 VAL 146 HG13 0.01 -0.02 -0.21 -0.04 0.97 0.72 3f0pA1 VAL 146 HG23 0.15 0.00 -0.19 -0.04 0.95 0.88 3f0pA1 LEU 147 H 0.11 0.66 0.15 -0.55 8.37 8.73 3f0pA1 LEU 147 HA -0.01 0.06 0.62 -0.75 4.35 4.26 3f0pA1 LEU 147 HB2 -0.15 -0.08 -0.07 -0.04 1.64 1.30 3f0pA1 LEU 147 HB3 -0.03 -0.03 -0.00 -0.04 1.64 1.54 3f0pA1 LEU 147 HG -0.09 0.22 -0.14 -0.04 1.64 1.59 3f0pA1 LEU 147 HD13 -0.36 -0.01 -0.15 -0.04 0.93 0.37 3f0pA1 LEU 147 HD23 -0.09 -0.04 -0.08 -0.04 0.89 0.64 3f0pA1 PRO 148 HA 0.15 0.03 0.31 -0.51 4.44 4.42 3f0pA1 PRO 148 HB2 -0.12 0.08 -0.32 -0.04 2.28 1.88 3f0pA1 PRO 148 HB3 -0.24 -0.01 -0.03 -0.04 2.02 1.70 3f0pA1 PRO 148 HG2 -0.31 -0.00 -0.07 -0.04 2.03 1.60 3f0pA1 PRO 148 HG3 -0.89 0.02 0.02 -0.04 2.03 1.14 3f0pA1 PRO 148 HD2 -0.07 0.02 0.17 -0.04 3.68 3.77 3f0pA1 PRO 148 HD3 0.15 0.31 0.35 -0.04 3.65 4.42 3f0pA1 GLN 149 H 0.06 0.07 0.05 -0.55 8.47 8.10 3f0pA1 GLN 149 HA 0.01 0.16 0.76 -0.75 4.36 4.53 3f0pA1 GLN 149 HB2 0.04 -0.04 0.03 -0.04 2.15 2.13 3f0pA1 GLN 149 HB3 0.02 -0.10 0.04 -0.04 2.02 1.94 3f0pA1 GLN 149 HG2 0.02 0.02 -0.01 -0.04 2.40 2.39 3f0pA1 GLN 149 HG3 0.05 0.13 -0.06 -0.04 2.39 2.48 3f0pA1 GLN 149 HE21 0.04 0.00 0.01 -0.04 6.97 6.98 3f0pA1 GLN 149 HE22 0.04 0.05 0.02 -0.04 7.69 7.75 3f0pA1 GLU 150 H 0.00 0.10 0.11 -0.55 8.60 8.27 3f0pA1 GLU 150 HA -0.00 0.21 0.34 -0.75 4.29 4.08 3f0pA1 GLU 150 HB2 0.00 -0.08 0.10 -0.04 2.09 2.07 3f0pA1 GLU 150 HB3 0.00 0.09 -0.06 -0.04 1.99 1.98 3f0pA1 GLU 150 HG2 -0.01 0.06 -0.06 -0.04 2.34 2.29 3f0pA1 GLU 150 HG3 -0.01 -0.02 -0.02 -0.04 2.34 2.25 3f0pA1 ALA 151 H 0.01 -0.01 -0.02 -0.55 8.40 7.83 3f0pA1 ALA 151 HA 0.01 0.30 0.70 -0.75 4.34 4.60 3f0pA1 ALA 151 HB3 0.01 -0.01 0.06 -0.04 1.41 1.43 3f0pA1 ALA 152 H 0.02 0.07 -0.46 -0.55 8.40 7.48 3f0pA1 ALA 152 HA 0.01 0.16 0.78 -0.75 4.34 4.54 3f0pA1 ALA 152 HB3 0.02 -0.01 -0.04 -0.04 1.41 1.35 3f0pA1 ASP 153 H -0.00 0.13 0.12 -0.55 8.40 8.10 3f0pA1 ASP 153 HA -0.01 0.12 0.55 -0.75 4.63 4.53 3f0pA1 ASP 153 HB2 -0.03 0.14 0.13 -0.04 2.71 2.91 3f0pA1 ASP 153 HB3 -0.03 -0.04 0.17 -0.04 2.70 2.75 3f0pA1 VAL 154 H 0.01 0.22 0.21 -0.55 8.24 8.12 3f0pA1 VAL 154 HA 0.06 0.14 0.25 -0.75 4.13 3.83 3f0pA1 VAL 154 HB 0.06 0.22 0.11 -0.04 2.12 2.47 3f0pA1 VAL 154 HG13 0.17 -0.01 -0.04 -0.04 0.97 1.05 3f0pA1 VAL 154 HG23 0.08 -0.01 0.01 -0.04 0.95 0.99 3f0pA1 ARG 155 H -0.12 0.11 -0.21 -0.55 8.46 7.68 3f0pA1 ARG 155 HA -0.09 0.03 0.49 -0.75 4.34 4.01 3f0pA1 ARG 155 HB2 -0.35 -0.01 0.06 -0.04 1.90 1.56 3f0pA1 ARG 155 HB3 -0.35 0.10 -0.06 -0.04 1.80 1.45 3f0pA1 ARG 155 HG2 -0.72 -0.01 0.02 -0.04 1.67 0.93 3f0pA1 ARG 155 HG3 -1.04 -0.05 0.02 -0.04 1.67 0.55 3f0pA1 ARG 155 HD2 -2.23 0.06 -0.01 -0.04 3.22 0.99 3f0pA1 ARG 155 HD3 -0.76 0.04 -0.01 -0.04 3.22 2.45 3f0pA1 GLN 156 H -0.08 0.10 -0.22 -0.55 8.47 7.72 3f0pA1 GLN 156 HA -0.08 0.12 0.41 -0.75 4.36 4.06 3f0pA1 GLN 156 HB2 -0.06 -0.03 0.07 -0.04 2.15 2.08 3f0pA1 GLN 156 HB3 -0.02 0.04 0.07 -0.04 2.02 2.08 3f0pA1 GLN 156 HG2 -0.02 0.03 0.05 -0.04 2.40 2.42 3f0pA1 GLN 156 HG3 -0.02 -0.00 0.00 -0.04 2.39 2.33 3f0pA1 GLN 156 HE21 0.05 0.00 -0.07 -0.04 6.97 6.91 3f0pA1 GLN 156 HE22 0.04 0.01 -0.04 -0.04 7.69 7.67 3f0pA1 SER 157 H 0.04 0.28 -0.25 -0.55 8.46 7.98 3f0pA1 SER 157 HA 0.15 0.19 0.48 -0.75 4.49 4.56 3f0pA1 SER 157 HB2 0.10 -0.00 0.04 -0.04 3.95 4.04 3f0pA1 SER 157 HB3 0.06 -0.04 -0.05 -0.04 3.93 3.86 3f0pA1 PHE 158 H 0.16 0.23 -0.18 -0.55 8.34 7.99 3f0pA1 PHE 158 HA 0.11 0.24 0.81 -0.75 4.62 5.02 3f0pA1 PHE 158 HB2 0.03 -0.06 -0.09 -0.04 3.15 2.99 3f0pA1 PHE 158 HB3 0.01 0.11 0.19 -0.04 3.06 3.33 3f0pA1 PHE 158 HD2 0.02 0.03 -0.16 -0.04 7.28 7.13 3f0pA1 PHE 158 HE2 -0.02 0.05 -0.00 -0.04 7.38 7.37 3f0pA1 PHE 158 HZ -0.09 -0.04 -0.04 -0.04 7.32 7.11 3f0pA1 CYS 159 H 0.13 0.43 0.26 -0.55 8.50 8.76 3f0pA1 CYS 159 HA -0.24 -0.06 0.20 -0.75 4.58 3.72 3f0pA1 CYS 159 HB2 -0.07 0.05 0.23 -0.04 2.97 3.14 3f0pA1 CYS 159 HB3 0.00 0.26 -0.01 -0.04 2.97 3.17 3f0pA1 CYS 160 H -0.20 0.38 -0.21 -0.55 8.50 7.92 3f0pA1 CYS 160 HA -0.17 0.06 0.36 -0.75 4.58 4.08 3f0pA1 CYS 160 HB2 -0.17 -0.04 0.11 -0.04 2.97 2.83 3f0pA1 CYS 160 HB3 -0.18 0.02 0.10 -0.04 2.97 2.87 3f0pA1 HIS 161 H -0.29 0.50 -0.54 -0.55 8.41 7.53 3f0pA1 HIS 161 HA 0.09 0.17 0.80 -0.75 4.63 4.93 3f0pA1 HIS 161 HB2 -0.09 0.07 -0.12 -0.04 3.26 3.09 3f0pA1 HIS 161 HB3 0.10 -0.05 0.01 -0.04 3.20 3.22 3f0pA1 HIS 161 HD2 0.02 0.19 -0.31 -0.04 6.97 6.84 3f0pA1 HIS 161 HE1 0.09 -0.03 -0.08 -0.04 7.75 7.68 3f0pA1 VAL 162 H -0.50 0.48 -0.17 -0.55 8.24 7.51 3f0pA1 VAL 162 HA -0.28 0.29 0.76 -0.75 4.13 4.14 3f0pA1 VAL 162 HB -0.58 -0.01 0.22 -0.04 2.12 1.70 3f0pA1 VAL 162 HG13 -0.41 -0.01 0.05 -0.04 0.97 0.56 3f0pA1 VAL 162 HG23 -1.07 0.06 -0.13 -0.04 0.95 -0.23 3f0pA1 HIS 163 H -0.13 0.19 0.21 -0.55 8.41 8.14 3f0pA1 HIS 163 HA -0.10 0.16 0.86 -0.75 4.63 4.79 3f0pA1 HIS 163 HB2 -0.90 -0.07 -0.07 -0.04 3.26 2.19 3f0pA1 HIS 163 HB3 -0.51 0.05 0.15 -0.04 3.20 2.84 3f0pA1 HIS 163 HD2 -0.10 0.04 -0.15 -0.04 6.97 6.72 3f0pA1 HIS 163 HE1 0.03 0.04 -0.01 -0.04 7.75 7.77 3f0pA1 PHE 164 H 0.09 0.19 0.19 -0.55 8.34 8.26 3f0pA1 PHE 164 HA -0.03 0.34 1.04 -0.75 4.62 5.21 3f0pA1 PHE 164 HB2 -0.04 0.01 -0.03 -0.04 3.15 3.05 3f0pA1 PHE 164 HB3 -0.05 0.03 -0.08 -0.04 3.06 2.92 3f0pA1 PHE 164 HD2 0.12 0.06 -0.08 -0.04 7.28 7.34 3f0pA1 PHE 164 HE2 0.07 0.01 -0.16 -0.04 7.38 7.26 3f0pA1 PHE 164 HZ 0.01 0.07 -0.15 -0.04 7.32 7.22 3f0pA1 PHE 165 H 0.26 0.68 0.27 -0.55 8.34 9.00 3f0pA1 PHE 165 HA -0.06 -0.04 0.82 -0.75 4.62 4.59 3f0pA1 PHE 165 HB2 -0.05 0.03 -0.10 -0.04 3.15 2.99 3f0pA1 PHE 165 HB3 -0.08 -0.10 0.03 -0.04 3.06 2.87 3f0pA1 PHE 165 HD2 -0.22 -0.04 -0.27 -0.04 7.28 6.71 3f0pA1 PHE 165 HE2 -1.15 0.04 -0.12 -0.04 7.38 6.11 3f0pA1 PHE 165 HZ -2.77 0.14 -0.10 -0.04 7.32 4.55 3f0pA1 ALA 166 H 0.11 0.07 0.14 -0.55 8.40 8.17 3f0pA1 ALA 166 HA 0.03 0.19 0.41 -0.75 4.34 4.22 3f0pA1 ALA 166 HB3 0.04 0.01 0.09 -0.04 1.41 1.51 3f0pA1 SER 167 H 0.11 0.09 -0.17 -0.55 8.46 7.94 3f0pA1 SER 167 HA 0.05 0.49 0.34 -0.75 4.49 4.62 3f0pA1 SER 167 HB2 0.03 0.03 0.10 -0.04 3.95 4.07 3f0pA1 SER 167 HB3 0.04 0.13 -0.27 -0.04 3.93 3.79 3f0pA1 VAL 168 H 0.04 0.30 0.12 -0.55 8.24 8.15 3f0pA1 VAL 168 HA -0.00 0.07 0.46 -0.75 4.13 3.90 3f0pA1 VAL 168 HB 0.02 0.04 0.12 -0.04 2.12 2.27 3f0pA1 VAL 168 HG13 0.01 0.01 -0.14 -0.04 0.97 0.81 3f0pA1 VAL 168 HG23 0.03 0.05 -0.08 -0.04 0.95 0.92 3f0pA1 PRO 169 HA 0.01 0.13 0.39 -0.51 4.44 4.46 3f0pA1 PRO 169 HB2 0.03 0.02 -0.05 -0.04 2.28 2.24 3f0pA1 PRO 169 HB3 0.02 0.10 0.04 -0.04 2.02 2.14 3f0pA1 PRO 169 HG2 0.02 0.08 0.04 -0.04 2.03 2.13 3f0pA1 PRO 169 HG3 0.02 0.10 0.05 -0.04 2.03 2.15 3f0pA1 PRO 169 HD2 0.03 0.02 0.04 -0.04 3.68 3.72 3f0pA1 PRO 169 HD3 0.02 0.12 0.15 -0.04 3.65 3.91 3f0pA1 THR 170 H 0.03 0.07 -0.40 -0.55 8.28 7.44 3f0pA1 THR 170 HA 0.06 0.13 0.40 -0.75 4.39 4.23 3f0pA1 THR 170 HB 0.08 -0.08 0.05 -0.04 4.32 4.33 3f0pA1 THR 170 HG23 0.13 0.01 -0.12 -0.04 1.22 1.20 3f0pA1 ALA 171 H -0.06 0.46 -0.20 -0.55 8.40 8.06 3f0pA1 ALA 171 HA -0.71 0.02 0.38 -0.75 4.34 3.27 3f0pA1 ALA 171 HB3 -0.50 0.01 -0.00 -0.04 1.41 0.88 3f0pA1 GLU 172 H -0.04 0.64 -0.11 -0.55 8.60 8.55 3f0pA1 GLU 172 HA 0.03 0.05 0.46 -0.75 4.29 4.07 3f0pA1 GLU 172 HB2 0.01 0.04 0.10 -0.04 2.09 2.20 3f0pA1 GLU 172 HB3 0.02 0.00 0.01 -0.04 1.99 1.97 3f0pA1 GLU 172 HG2 0.00 -0.02 0.01 -0.04 2.34 2.29 3f0pA1 GLU 172 HG3 -0.01 0.10 0.01 -0.04 2.34 2.40 3f0pA1 ASP 173 H 0.05 0.45 -0.25 -0.55 8.40 8.10 3f0pA1 ASP 173 HA 0.05 0.04 0.45 -0.75 4.63 4.41 3f0pA1 ASP 173 HB2 0.05 0.03 0.12 -0.04 2.71 2.87 3f0pA1 ASP 173 HB3 0.10 0.08 0.15 -0.04 2.70 2.99 3f0pA1 TRP 174 H 0.25 0.44 -0.11 -0.55 7.97 8.00 3f0pA1 TRP 174 HA 0.10 0.05 0.43 -0.75 4.62 4.44 3f0pA1 TRP 174 HB2 0.08 -0.07 0.09 -0.04 3.23 3.30 3f0pA1 TRP 174 HB3 -0.20 0.09 0.17 -0.04 3.23 3.24 3f0pA1 TRP 174 HD1 0.21 0.02 -0.03 -0.04 7.22 7.38 3f0pA1 TRP 174 HE1 0.10 0.06 -0.07 -0.04 10.20 10.24 3f0pA1 TRP 174 HE3 -0.33 0.15 -0.11 -0.04 7.59 7.26 3f0pA1 TRP 174 HZ2 -0.09 0.04 -0.05 -0.04 7.44 7.30 3f0pA1 TRP 174 HZ3 -0.12 -0.01 -0.06 -0.04 7.13 6.90 3f0pA1 TRP 174 HH2 0.03 0.11 -0.01 -0.04 7.19 7.28 3f0pA1 ALA 175 H 0.24 0.46 -0.30 -0.55 8.40 8.25 3f0pA1 ALA 175 HA -0.36 0.05 0.29 -0.75 4.34 3.56 3f0pA1 ALA 175 HB3 0.11 0.01 0.03 -0.04 1.41 1.51 3f0pA1 SER 176 H 0.02 0.39 -0.40 -0.55 8.46 7.92 3f0pA1 SER 176 HA -0.03 -0.01 0.38 -0.75 4.49 4.08 3f0pA1 SER 176 HB2 -0.01 -0.10 0.12 -0.04 3.95 3.91 3f0pA1 SER 176 HB3 0.00 0.04 0.14 -0.04 3.93 4.07 3f0pA1 LYS 177 H -0.11 0.46 -0.56 -0.55 8.42 7.65 3f0pA1 LYS 177 HA -0.15 0.12 0.89 -0.75 4.32 4.42 3f0pA1 LYS 177 HB2 -0.24 0.11 0.13 -0.04 1.87 1.83 3f0pA1 LYS 177 HB3 -0.24 -0.06 0.21 -0.04 1.79 1.66 3f0pA1 LYS 177 HG2 -0.05 0.07 -0.10 -0.04 1.46 1.34 3f0pA1 LYS 177 HG3 -0.07 -0.05 0.01 -0.04 1.46 1.31 3f0pA1 LYS 177 HD2 -0.09 -0.03 0.03 -0.04 1.69 1.56 3f0pA1 LYS 177 HD3 -0.07 0.17 -0.31 -0.04 1.68 1.44 3f0pA1 LYS 177 HE2 -0.04 -0.03 -0.02 -0.04 2.99 2.87 3f0pA1 LYS 177 HE3 -0.04 -0.03 -0.02 -0.04 2.99 2.86 3f0pA1 HIS 178 H -0.14 0.42 -0.40 -0.55 8.41 7.75 3f0pA1 HIS 178 HA -0.24 0.16 0.85 -0.75 4.63 4.65 3f0pA1 HIS 178 HB2 -0.57 0.05 0.14 -0.04 3.26 2.84 3f0pA1 HIS 178 HB3 -0.36 -0.06 0.18 -0.04 3.20 2.92 3f0pA1 HIS 178 HD2 -0.19 -0.03 0.01 -0.04 6.97 6.71 3f0pA1 HIS 178 HE1 -1.20 -0.08 -0.05 -0.04 7.75 6.38 3f0pA1 GLN 179 H -0.11 0.12 -0.07 -0.55 8.47 7.85 3f0pA1 GLN 179 HA -0.04 0.08 0.51 -0.75 4.36 4.16 3f0pA1 GLN 179 HB2 -0.05 0.02 -0.03 -0.04 2.15 2.04 3f0pA1 GLN 179 HB3 -0.04 -0.05 0.11 -0.04 2.02 2.00 3f0pA1 GLN 179 HG2 -0.05 0.03 0.03 -0.04 2.40 2.36 3f0pA1 GLN 179 HG3 -0.08 -0.05 -0.00 -0.04 2.39 2.21 3f0pA1 GLN 179 HE21 -0.08 -0.01 -0.01 -0.04 6.97 6.82 3f0pA1 GLN 179 HE22 -0.12 0.00 -0.11 -0.04 7.69 7.42 3f0pA1 GLY 180 H -0.03 0.11 0.14 -0.55 8.43 8.10 3f0pA1 GLY 180 HA2 -0.02 -0.03 0.31 -0.51 4.01 3.76 3f0pA1 GLY 180 HA3 -0.03 0.11 0.36 -0.51 4.01 3.94 3f0pA1 LEU 181 H -0.04 0.21 -0.35 -0.55 8.37 7.64 3f0pA1 LEU 181 HA -0.08 0.15 0.89 -0.75 4.35 4.56 3f0pA1 LEU 181 HB2 -0.07 0.02 0.14 -0.04 1.64 1.69 3f0pA1 LEU 181 HB3 -0.15 0.03 -0.03 -0.04 1.64 1.45 3f0pA1 LEU 181 HG -0.09 0.10 -0.19 -0.04 1.64 1.41 3f0pA1 LEU 181 HD13 -0.19 0.01 -0.03 -0.04 0.93 0.68 3f0pA1 LEU 181 HD23 -0.30 0.02 -0.06 -0.04 0.89 0.51 3f0pA1 GLU 182 H -0.02 0.22 0.08 -0.55 8.60 8.33 3f0pA1 GLU 182 HA -0.01 -0.04 0.30 -0.75 4.29 3.79 3f0pA1 GLU 182 HB2 -0.01 0.02 0.11 -0.04 2.09 2.17 3f0pA1 GLU 182 HB3 -0.00 0.08 0.16 -0.04 1.99 2.18 3f0pA1 GLU 182 HG2 -0.02 0.02 -0.03 -0.04 2.34 2.26 3f0pA1 GLU 182 HG3 -0.03 -0.00 -0.25 -0.04 2.34 2.01 3f0pA1 GLY 183 H 0.02 0.12 0.24 -0.55 8.43 8.26 3f0pA1 GLY 183 HA2 0.06 0.02 0.29 -0.51 4.01 3.87 3f0pA1 GLY 183 HA3 0.02 -0.01 0.31 -0.51 4.01 3.83 3f0pA1 LEU 184 H 0.05 0.35 -0.05 -0.55 8.37 8.17 3f0pA1 LEU 184 HA 0.11 0.33 0.63 -0.75 4.35 4.67 3f0pA1 LEU 184 HB2 0.02 0.04 0.15 -0.04 1.64 1.80 3f0pA1 LEU 184 HB3 0.03 -0.09 0.18 -0.04 1.64 1.71 3f0pA1 LEU 184 HG 0.08 -0.09 -0.26 -0.04 1.64 1.34 3f0pA1 LEU 184 HD13 0.19 0.03 0.05 -0.04 0.93 1.16 3f0pA1 LEU 184 HD23 -0.05 -0.00 0.06 -0.04 0.89 0.86 3f0pA1 ALA 185 H 0.09 0.53 0.44 -0.55 8.40 8.91 3f0pA1 ALA 185 HA 0.05 0.07 0.77 -0.75 4.34 4.48 3f0pA1 ALA 185 HB3 0.03 0.01 -0.12 -0.04 1.41 1.29 3f0pA1 ILE 186 H 0.02 0.20 0.18 -0.55 8.25 8.09 3f0pA1 ILE 186 HA -0.01 0.29 1.06 -0.75 4.18 4.76 3f0pA1 ILE 186 HB -0.01 -0.02 0.09 -0.04 1.89 1.91 3f0pA1 ILE 186 HG12 0.03 0.01 -0.17 -0.04 1.49 1.32 3f0pA1 ILE 186 HG13 -0.04 -0.06 -0.42 -0.04 1.21 0.64 3f0pA1 ILE 186 HG23 -0.06 -0.02 -0.14 -0.04 0.93 0.67 3f0pA1 ILE 186 HD13 -0.06 0.04 -0.17 -0.04 0.88 0.64 3f0pA1 VAL 187 H -0.01 0.65 0.34 -0.55 8.24 8.67 3f0pA1 VAL 187 HA 0.01 0.15 0.82 -0.75 4.13 4.36 3f0pA1 VAL 187 HB 0.00 -0.11 0.07 -0.04 2.12 2.04 3f0pA1 VAL 187 HG13 -0.06 0.02 -0.29 -0.04 0.97 0.61 3f0pA1 VAL 187 HG23 -0.03 0.05 -0.17 -0.04 0.95 0.76 3f0pA1 SER 188 H 0.05 0.12 0.18 -0.55 8.46 8.26 3f0pA1 SER 188 HA 0.07 0.23 0.70 -0.75 4.49 4.73 3f0pA1 SER 188 HB2 0.14 0.13 0.20 -0.04 3.95 4.37 3f0pA1 SER 188 HB3 0.08 0.07 0.18 -0.04 3.93 4.22 3f0pA1 VAL 189 H 0.04 0.72 0.23 -0.55 8.24 8.69 3f0pA1 VAL 189 HA 0.08 0.07 0.31 -0.75 4.13 3.84 3f0pA1 VAL 189 HB 0.08 0.05 -0.20 -0.04 2.12 2.01 3f0pA1 VAL 189 HG13 -0.28 0.03 -0.09 -0.04 0.97 0.59 3f0pA1 VAL 189 HG23 0.12 0.01 -0.14 -0.04 0.95 0.90 3f0pA1 HIS 190 H 0.02 0.11 -0.21 -0.55 8.41 7.78 3f0pA1 HIS 190 HA 0.09 0.13 0.45 -0.75 4.63 4.55 3f0pA1 HIS 190 HB2 0.04 -0.06 0.06 -0.04 3.26 3.27 3f0pA1 HIS 190 HB3 0.05 0.07 0.00 -0.04 3.20 3.28 3f0pA1 HIS 190 HD2 0.02 -0.01 0.07 -0.04 6.97 7.00 3f0pA1 HIS 190 HE1 -0.05 0.04 0.00 -0.04 7.75 7.70 3f0pA1 GLU 191 H 0.14 0.05 -0.23 -0.55 8.60 8.02 3f0pA1 GLU 191 HA 0.09 0.10 0.46 -0.75 4.29 4.19 3f0pA1 GLU 191 HB2 0.06 -0.03 0.12 -0.04 2.09 2.20 3f0pA1 GLU 191 HB3 0.05 0.03 0.10 -0.04 1.99 2.13 3f0pA1 GLU 191 HG2 -0.00 0.03 -0.22 -0.04 2.34 2.12 3f0pA1 GLU 191 HG3 0.03 -0.01 0.04 -0.04 2.34 2.36 3f0pA1 ALA 192 H 0.06 0.53 -0.23 -0.55 8.40 8.22 3f0pA1 ALA 192 HA -0.01 0.03 0.40 -0.75 4.34 4.01 3f0pA1 ALA 192 HB3 0.01 0.03 -0.06 -0.04 1.41 1.35 3f0pA1 PHE 193 H 0.21 0.47 -0.31 -0.55 8.34 8.15 3f0pA1 PHE 193 HA 0.02 0.05 0.38 -0.75 4.62 4.32 3f0pA1 PHE 193 HB2 0.01 0.03 0.06 -0.04 3.15 3.21 3f0pA1 PHE 193 HB3 0.04 0.07 0.12 -0.04 3.06 3.25 3f0pA1 PHE 193 HD2 0.04 -0.02 -0.10 -0.04 7.28 7.17 3f0pA1 PHE 193 HE2 0.04 0.16 -0.16 -0.04 7.38 7.39 3f0pA1 PHE 193 HZ 0.04 0.04 -0.51 -0.04 7.32 6.85 3f0pA1 GLY 194 H 0.17 0.45 -0.19 -0.55 8.43 8.31 3f0pA1 GLY 194 HA2 -0.01 0.05 0.46 -0.51 4.01 4.00 3f0pA1 GLY 194 HA3 0.07 0.05 0.30 -0.51 4.01 3.92 3f0pA1 LEU 195 H 0.01 0.52 -0.20 -0.55 8.37 8.16 3f0pA1 LEU 195 HA 0.02 -0.02 0.49 -0.75 4.35 4.09 3f0pA1 LEU 195 HB2 -0.02 -0.00 0.06 -0.04 1.64 1.64 3f0pA1 LEU 195 HB3 -0.02 0.18 0.15 -0.04 1.64 1.91 3f0pA1 LEU 195 HG -0.02 0.01 -0.33 -0.04 1.64 1.27 3f0pA1 LEU 195 HD13 0.05 -0.03 -0.03 -0.04 0.93 0.88 3f0pA1 LEU 195 HD23 -0.07 -0.00 -0.08 -0.04 0.89 0.70 3f0pA1 GLY 196 H -0.07 0.58 -0.21 -0.55 8.43 8.18 3f0pA1 GLY 196 HA2 -0.02 -0.06 0.31 -0.51 4.01 3.74 3f0pA1 GLY 196 HA3 -0.13 0.12 0.20 -0.51 4.01 3.68 3f0pA1 GLN 197 H -0.23 0.46 -0.27 -0.55 8.47 7.88 3f0pA1 GLN 197 HA -0.12 0.06 0.42 -0.75 4.36 3.96 3f0pA1 GLN 197 HB2 -0.11 0.09 0.19 -0.04 2.15 2.27 3f0pA1 GLN 197 HB3 -0.07 -0.06 -0.00 -0.04 2.02 1.85 3f0pA1 GLN 197 HG2 -0.26 0.04 0.04 -0.04 2.40 2.17 3f0pA1 GLN 197 HG3 -0.82 0.16 0.01 -0.04 2.39 1.69 3f0pA1 GLN 197 HE21 0.18 -0.01 0.03 -0.04 6.97 7.13 3f0pA1 GLN 197 HE22 0.08 0.06 0.04 -0.04 7.69 7.83 3f0pA1 GLU 198 H 0.02 0.52 -0.10 -0.55 8.60 8.49 3f0pA1 GLU 198 HA 0.09 0.02 0.49 -0.75 4.29 4.14 3f0pA1 GLU 198 HB2 0.08 0.10 0.16 -0.04 2.09 2.39 3f0pA1 GLU 198 HB3 0.15 -0.07 -0.00 -0.04 1.99 2.02 3f0pA1 GLU 198 HG2 0.04 0.14 0.07 -0.04 2.34 2.55 3f0pA1 GLU 198 HG3 0.07 -0.07 0.01 -0.04 2.34 2.30 3f0pA1 PHE 199 H 0.19 0.65 -0.11 -0.55 8.34 8.52 3f0pA1 PHE 199 HA 0.03 -0.02 0.46 -0.75 4.62 4.33 3f0pA1 PHE 199 HB2 -0.02 -0.03 0.05 -0.04 3.15 3.11 3f0pA1 PHE 199 HB3 -0.03 0.16 0.14 -0.04 3.06 3.30 3f0pA1 PHE 199 HD2 -0.02 0.05 -0.07 -0.04 7.28 7.19 3f0pA1 PHE 199 HE2 0.01 -0.00 -0.25 -0.04 7.38 7.09 3f0pA1 PHE 199 HZ 0.02 0.01 -0.12 -0.04 7.32 7.19 3f0pA1 ASN 200 H 0.15 0.68 -0.09 -0.55 8.53 8.72 3f0pA1 ASN 200 HA -0.10 -0.04 0.39 -0.75 4.76 4.25 3f0pA1 ASN 200 HB2 0.02 0.14 0.18 -0.04 2.88 3.18 3f0pA1 ASN 200 HB3 0.01 -0.03 -0.03 -0.04 2.79 2.70 3f0pA1 ASN 200 HD21 0.08 0.25 0.12 -0.04 7.03 7.44 3f0pA1 ASN 200 HD22 0.01 -0.00 0.01 -0.04 7.74 7.72 3f0pA1 ARG 201 H 0.00 0.54 -0.20 -0.55 8.46 8.24 3f0pA1 ARG 201 HA -0.07 0.01 0.41 -0.75 4.34 3.94 3f0pA1 ARG 201 HB2 -0.04 0.06 0.14 -0.04 1.90 2.01 3f0pA1 ARG 201 HB3 -0.06 0.09 0.17 -0.04 1.80 1.96 3f0pA1 ARG 201 HG2 -0.24 -0.01 -0.17 -0.04 1.67 1.21 3f0pA1 ARG 201 HG3 -0.10 -0.02 0.04 -0.04 1.67 1.55 3f0pA1 ARG 201 HD2 -0.10 -0.03 -0.02 -0.04 3.22 3.03 3f0pA1 ARG 201 HD3 -0.05 0.00 -0.00 -0.04 3.22 3.13 3f0pA1 HIS 202 H 0.08 0.48 -0.15 -0.55 8.41 8.28 3f0pA1 HIS 202 HA -0.08 0.03 0.47 -0.75 4.63 4.29 3f0pA1 HIS 202 HB2 -0.16 0.11 0.16 -0.04 3.26 3.33 3f0pA1 HIS 202 HB3 -0.10 -0.04 -0.02 -0.04 3.20 3.00 3f0pA1 HIS 202 HD2 -0.03 -0.01 -0.02 -0.04 6.97 6.88 3f0pA1 HIS 202 HE1 0.00 -0.07 -0.02 -0.04 7.75 7.63 3f0pA1 LEU 203 H -0.28 0.68 -0.02 -0.55 8.37 8.20 3f0pA1 LEU 203 HA -0.18 -0.00 0.45 -0.75 4.35 3.87 3f0pA1 LEU 203 HB2 -0.77 0.01 0.05 -0.04 1.64 0.89 3f0pA1 LEU 203 HB3 -0.27 0.08 0.13 -0.04 1.64 1.54 3f0pA1 LEU 203 HG -0.08 -0.00 -0.26 -0.04 1.64 1.25 3f0pA1 LEU 203 HD13 -0.08 -0.02 -0.01 -0.04 0.93 0.78 3f0pA1 LEU 203 HD23 0.02 -0.01 -0.08 -0.04 0.89 0.78 3f0pA1 LEU 204 H -0.10 0.74 -0.10 -0.55 8.37 8.36 3f0pA1 LEU 204 HA -0.04 -0.02 0.34 -0.75 4.35 3.88 3f0pA1 LEU 204 HB2 -0.05 0.13 0.12 -0.04 1.64 1.79 3f0pA1 LEU 204 HB3 -0.03 -0.05 0.02 -0.04 1.64 1.53 3f0pA1 LEU 204 HG -0.04 0.04 0.06 -0.04 1.64 1.66 3f0pA1 LEU 204 HD13 -0.01 -0.01 -0.08 -0.04 0.93 0.78 3f0pA1 LEU 204 HD23 -0.02 -0.02 -0.01 -0.04 0.89 0.80 3f0pA1 GLN 205 H -0.07 0.40 -0.33 -0.55 8.47 7.92 3f0pA1 GLN 205 HA -0.04 0.03 0.45 -0.75 4.36 4.05 3f0pA1 GLN 205 HB2 -0.08 0.12 0.15 -0.04 2.15 2.30 3f0pA1 GLN 205 HB3 -0.05 -0.08 0.12 -0.04 2.02 1.96 3f0pA1 GLN 205 HG2 -0.06 -0.08 0.05 -0.04 2.40 2.27 3f0pA1 GLN 205 HG3 -0.09 0.18 0.12 -0.04 2.39 2.55 3f0pA1 GLN 205 HE21 -0.12 -0.07 -0.02 -0.04 6.97 6.71 3f0pA1 GLN 205 HE22 -0.08 -0.02 -0.00 -0.04 7.69 7.55 3f0pA1 THR 206 H -0.04 0.38 -0.64 -0.55 8.28 7.44 3f0pA1 THR 206 HA -0.01 0.15 0.77 -0.75 4.39 4.55 3f0pA1 THR 206 HB 0.00 -0.12 0.15 -0.04 4.32 4.32 3f0pA1 THR 206 HG23 -0.02 0.08 0.01 -0.04 1.22 1.25 3f0pA1 MET 207 H -0.01 0.45 -0.25 -0.55 8.47 8.11 3f0pA1 MET 207 HA 0.03 -0.06 0.61 -0.75 4.52 4.34 3f0pA1 MET 207 HB2 -0.01 0.20 0.09 -0.04 2.15 2.40 3f0pA1 MET 207 HB3 0.01 -0.09 0.03 -0.04 2.03 1.94 3f0pA1 MET 207 HG2 -0.00 -0.16 -0.29 -0.04 2.63 2.14 3f0pA1 MET 207 HG3 -0.02 0.09 -0.03 -0.04 2.56 2.56 3f0pA1 MET 207 HE3 -0.03 0.02 -0.00 -0.04 2.10 2.04 3f0pA1 SER 208 H 0.05 0.07 0.06 -0.55 8.46 8.10 3f0pA1 SER 208 HA 0.03 0.09 0.07 -0.75 4.49 3.93 3f0pA1 SER 208 HB2 0.05 0.03 0.08 -0.04 3.95 4.07 3f0pA1 SER 208 HB3 0.09 -0.03 0.09 -0.04 3.93 4.04