============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. HIS 35 0.900 -2.390 13.452 36.171 -99.200 -91.000 TRP 43 1.040 20.614 13.778 41.228 -99.200 -91.000 TRP6 43 1.020 21.158 13.923 43.540 -99.200 -91.000 HIS 77 0.900 -8.801 -2.066 20.053 -99.200 -91.000 TRP 78 1.040 -1.703 -3.948 22.923 -99.200 -91.000 TRP6 78 1.020 -0.362 -5.744 23.573 -99.200 -91.000 TRP 87 1.040 3.532 -12.989 18.230 -99.200 -91.000 TRP6 87 1.020 5.163 -11.618 19.266 -99.200 -91.000 TRP 88 1.040 -2.948 -9.364 17.779 -99.200 -91.000 TRP6 88 1.020 -4.334 -8.224 16.241 -99.200 -91.000 PHE 98 1.000 -5.419 -4.344 38.297 -99.200 -91.000 HIS 101 0.900 -2.070 -7.920 45.701 -99.200 -91.000 PHE 114 1.000 0.340 7.593 45.807 -99.200 -91.000 TYR 117 0.840 5.221 5.661 51.250 -99.200 -91.000 HIS 125 0.900 -10.928 -0.567 34.247 -99.200 -91.000 PHE 130 1.000 -7.814 7.193 37.963 -99.200 -91.000 TRP 133 1.040 -0.985 7.997 52.089 -99.200 -91.000 TRP6 133 1.020 -0.846 10.242 52.837 -99.200 -91.000 HIS 136 0.900 -12.753 12.225 51.656 -99.200 -91.000 TYR 159 0.840 -17.450 17.788 38.523 -99.200 -91.000 TYR 164 0.840 -7.466 22.794 44.924 -99.200 -91.000 TYR 172 0.840 -3.276 22.328 30.623 -99.200 -91.000 TRP 205 1.040 -10.013 -11.462 26.996 -99.200 -91.000 TRP6 205 1.020 -8.016 -10.223 27.095 -99.200 -91.000 PHE 208 1.000 -13.127 -3.677 29.916 -99.200 -91.000 TYR 212 0.840 -11.539 7.409 28.183 -99.200 -91.000 PHE 217 1.000 -7.705 14.889 27.322 -99.200 -91.000 PHE 224 1.000 -9.439 26.032 33.308 -99.200 -91.000 PHE 249 1.000 -12.430 26.125 28.687 -99.200 -91.000 TRP 253 1.040 -12.383 23.615 23.640 -99.200 -91.000 TRP6 253 1.020 -11.885 21.759 22.282 -99.200 -91.000 PHE 254 1.000 -13.782 17.465 24.148 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3n0sA1 ASN -1 HA 0.01 -0.09 0.22 -0.75 4.76 4.14 3n0sA1 ASN -1 HB2 0.01 0.01 0.05 -0.04 2.88 2.91 3n0sA1 ASN -1 HB3 0.01 0.01 0.05 -0.04 2.79 2.82 3n0sA1 ASN -1 HD21 0.01 -0.00 0.01 -0.04 7.03 7.01 3n0sA1 ASN -1 HD22 0.01 0.02 0.02 -0.04 7.74 7.74 3n0sA1 ALA 0 H 0.02 0.10 0.04 -0.55 8.40 8.01 3n0sA1 ALA 0 HA 0.02 0.08 0.22 -0.75 4.34 3.90 3n0sA1 ALA 0 HB3 0.03 0.01 0.12 -0.04 1.41 1.53 3n0sA1 ASN 2 HA -0.02 -0.08 0.35 -0.75 4.76 4.26 3n0sA1 ASN 2 HB2 0.00 0.23 0.03 -0.04 2.88 3.11 3n0sA1 ASN 2 HB3 -0.01 -0.01 -0.03 -0.04 2.79 2.70 3n0sA1 ASN 2 HD21 -0.02 -0.02 0.03 -0.04 7.03 6.98 3n0sA1 ASN 2 HD22 -0.02 0.02 0.02 -0.04 7.74 7.72 3n0sA1 ASP 3 H 0.02 0.58 -0.68 -0.55 8.40 7.77 3n0sA1 ASP 3 HA 0.01 0.03 0.53 -0.75 4.63 4.44 3n0sA1 ASP 3 HB2 0.02 0.10 0.13 -0.04 2.71 2.92 3n0sA1 ASP 3 HB3 0.02 -0.06 0.04 -0.04 2.70 2.66 3n0sA1 ILE 4 H 0.05 0.52 0.27 -0.55 8.25 8.54 3n0sA1 ILE 4 HA 0.07 0.12 0.51 -0.75 4.18 4.12 3n0sA1 ILE 4 HB 0.13 0.00 -0.01 -0.04 1.89 1.97 3n0sA1 ILE 4 HG12 0.06 0.08 0.06 -0.04 1.49 1.65 3n0sA1 ILE 4 HG13 0.05 0.06 0.06 -0.04 1.21 1.35 3n0sA1 ILE 4 HG23 0.21 -0.02 -0.24 -0.04 0.93 0.84 3n0sA1 ILE 4 HD13 0.06 -0.04 0.01 -0.04 0.88 0.87 3n0sA1 VAL 5 H 0.04 0.15 -0.29 -0.55 8.24 7.60 3n0sA1 VAL 5 HA 0.03 -0.00 0.45 -0.75 4.13 3.85 3n0sA1 VAL 5 HB -0.08 0.15 0.10 -0.04 2.12 2.25 3n0sA1 VAL 5 HG13 -0.18 0.01 -0.10 -0.04 0.97 0.65 3n0sA1 VAL 5 HG23 -0.31 -0.03 -0.02 -0.04 0.95 0.56 3n0sA1 ALA 6 H 0.00 0.40 -0.12 -0.55 8.40 8.14 3n0sA1 ALA 6 HA -0.02 0.05 0.33 -0.75 4.34 3.95 3n0sA1 ALA 6 HB3 -0.01 -0.01 0.13 -0.04 1.41 1.48 3n0sA1 SER 7 H 0.03 0.31 -0.46 -0.55 8.46 7.80 3n0sA1 SER 7 HA 0.02 0.12 0.74 -0.75 4.49 4.61 3n0sA1 SER 7 HB2 0.02 -0.06 0.17 -0.04 3.95 4.04 3n0sA1 SER 7 HB3 0.02 -0.02 0.07 -0.04 3.93 3.96 3n0sA1 THR 8 H 0.04 0.50 -0.40 -0.55 8.28 7.87 3n0sA1 THR 8 HA 0.06 0.08 0.92 -0.75 4.39 4.70 3n0sA1 THR 8 HB 0.10 0.09 0.13 -0.04 4.32 4.60 3n0sA1 THR 8 HG23 0.16 -0.02 -0.14 -0.04 1.22 1.17 3n0sA1 GLN 9 H 0.04 0.10 0.13 -0.55 8.47 8.20 3n0sA1 GLN 9 HA 0.01 0.18 0.70 -0.75 4.36 4.49 3n0sA1 GLN 9 HB2 0.02 -0.04 0.15 -0.04 2.15 2.25 3n0sA1 GLN 9 HB3 0.01 -0.02 0.01 -0.04 2.02 1.98 3n0sA1 GLN 9 HG2 0.01 0.04 -0.08 -0.04 2.40 2.33 3n0sA1 GLN 9 HG3 0.01 -0.02 0.01 -0.04 2.39 2.35 3n0sA1 GLN 9 HE21 0.00 -0.03 0.01 -0.04 6.97 6.91 3n0sA1 GLN 9 HE22 0.01 -0.03 0.00 -0.04 7.69 7.63 3n0sA1 LEU 10 H 0.04 0.12 0.11 -0.55 8.37 8.09 3n0sA1 LEU 10 HA 0.05 0.24 0.80 -0.75 4.35 4.68 3n0sA1 LEU 10 HB2 0.03 -0.06 0.00 -0.04 1.64 1.58 3n0sA1 LEU 10 HB3 0.04 0.06 0.00 -0.04 1.64 1.71 3n0sA1 LEU 10 HG 0.02 -0.03 -0.29 -0.04 1.64 1.30 3n0sA1 LEU 10 HD13 0.02 -0.01 -0.03 -0.04 0.93 0.86 3n0sA1 LEU 10 HD23 0.02 0.04 0.07 -0.04 0.89 0.98 3n0sA1 PRO 11 HA 0.32 0.13 0.38 -0.51 4.44 4.76 3n0sA1 PRO 11 HB2 0.20 -0.05 -0.00 -0.04 2.28 2.39 3n0sA1 PRO 11 HB3 0.57 -0.01 0.02 -0.04 2.02 2.56 3n0sA1 PRO 11 HG2 0.15 0.00 0.05 -0.04 2.03 2.19 3n0sA1 PRO 11 HG3 0.17 0.07 0.01 -0.04 2.03 2.24 3n0sA1 PRO 11 HD2 0.08 0.06 0.17 -0.04 3.68 3.95 3n0sA1 PRO 11 HD3 0.07 0.20 0.17 -0.04 3.65 4.05 3n0sA1 ASN 12 H 0.10 0.46 0.28 -0.55 8.53 8.82 3n0sA1 ASN 12 HA 0.00 0.03 0.71 -0.75 4.76 4.75 3n0sA1 ASN 12 HB2 -0.09 0.02 0.03 -0.04 2.88 2.80 3n0sA1 ASN 12 HB3 -0.06 -0.04 -0.07 -0.04 2.79 2.58 3n0sA1 ASN 12 HD21 0.05 0.00 -0.03 -0.04 7.03 7.01 3n0sA1 ASN 12 HD22 0.05 0.31 -0.27 -0.04 7.74 7.78 3n0sA1 THR 13 H -0.02 0.08 0.17 -0.55 8.28 7.96 3n0sA1 THR 13 HA -0.07 0.32 1.03 -0.75 4.39 4.92 3n0sA1 THR 13 HB -0.01 -0.03 0.16 -0.04 4.32 4.39 3n0sA1 THR 13 HG23 0.03 0.08 -0.18 -0.04 1.22 1.10 3n0sA1 ILE 14 H -0.05 0.25 0.15 -0.55 8.25 8.05 3n0sA1 ILE 14 HA -0.06 0.18 0.48 -0.75 4.18 4.03 3n0sA1 ILE 14 HB -0.03 -0.07 0.15 -0.04 1.89 1.90 3n0sA1 ILE 14 HG12 -0.06 0.16 0.11 -0.04 1.49 1.67 3n0sA1 ILE 14 HG13 -0.05 -0.05 0.10 -0.04 1.21 1.17 3n0sA1 ILE 14 HG23 -0.04 0.03 -0.16 -0.04 0.93 0.73 3n0sA1 ILE 14 HD13 -0.02 0.02 -0.02 -0.04 0.88 0.81 3n0sA1 LYS 15 H -0.02 0.07 -0.16 -0.55 8.42 7.75 3n0sA1 LYS 15 HA -0.02 0.17 0.29 -0.75 4.32 4.01 3n0sA1 LYS 15 HB2 -0.01 -0.05 0.09 -0.04 1.87 1.87 3n0sA1 LYS 15 HB3 -0.01 0.06 -0.05 -0.04 1.79 1.75 3n0sA1 THR 16 H -0.02 -0.02 -0.14 -0.55 8.28 7.56 3n0sA1 THR 16 HA -0.01 0.14 0.46 -0.75 4.39 4.22 3n0sA1 THR 16 HB -0.00 0.07 0.12 -0.04 4.32 4.47 3n0sA1 THR 16 HG23 0.01 0.02 0.05 -0.04 1.22 1.26 3n0sA1 ILE 17 H -0.04 0.52 -0.27 -0.55 8.25 7.92 3n0sA1 ILE 17 HA -0.04 0.04 0.52 -0.75 4.18 3.95 3n0sA1 ILE 17 HB -0.06 0.11 0.07 -0.04 1.89 1.96 3n0sA1 ILE 17 HG12 -0.06 0.00 -0.12 -0.04 1.49 1.27 3n0sA1 ILE 17 HG13 -0.05 -0.11 -0.08 -0.04 1.21 0.92 3n0sA1 ILE 17 HG23 -0.07 -0.00 -0.16 -0.04 0.93 0.66 3n0sA1 ILE 17 HD13 -0.09 -0.02 -0.37 -0.04 0.88 0.36 3n0sA1 THR 18 H -0.04 0.58 -0.00 -0.55 8.28 8.27 3n0sA1 THR 18 HA -0.04 0.09 0.39 -0.75 4.39 4.07 3n0sA1 THR 18 HB -0.03 0.05 0.16 -0.04 4.32 4.46 3n0sA1 THR 18 HG23 -0.02 -0.00 -0.18 -0.04 1.22 0.98 3n0sA1 ASN 19 H -0.02 0.43 -0.26 -0.55 8.53 8.14 3n0sA1 ASN 19 HA -0.02 0.06 0.48 -0.75 4.76 4.52 3n0sA1 ASN 19 HB2 -0.01 0.04 0.16 -0.04 2.88 3.03 3n0sA1 ASN 19 HB3 -0.01 -0.02 0.02 -0.04 2.79 2.74 3n0sA1 ASN 19 HD21 -0.01 -0.06 -0.03 -0.04 7.03 6.89 3n0sA1 ASN 19 HD22 -0.01 -0.04 -0.03 -0.04 7.74 7.63 3n0sA1 ASP 20 H -0.02 0.44 -0.14 -0.55 8.40 8.13 3n0sA1 ASP 20 HA -0.02 0.03 0.52 -0.75 4.63 4.41 3n0sA1 ASP 20 HB2 -0.03 0.01 0.26 -0.04 2.71 2.91 3n0sA1 ASP 20 HB3 -0.02 0.14 0.20 -0.04 2.70 2.97 3n0sA1 LEU 21 H -0.04 0.66 -0.15 -0.55 8.37 8.29 3n0sA1 LEU 21 HA -0.04 0.02 0.40 -0.75 4.35 3.97 3n0sA1 LEU 21 HB2 -0.04 0.13 0.12 -0.04 1.64 1.81 3n0sA1 LEU 21 HB3 -0.05 -0.04 -0.06 -0.04 1.64 1.44 3n0sA1 LEU 21 HG -0.05 0.07 -0.05 -0.04 1.64 1.57 3n0sA1 LEU 21 HD13 -0.07 -0.02 -0.26 -0.04 0.93 0.54 3n0sA1 LEU 21 HD23 -0.06 -0.02 -0.09 -0.04 0.89 0.68 3n0sA1 ARG 22 H -0.03 0.56 -0.07 -0.55 8.46 8.37 3n0sA1 ARG 22 HA -0.04 0.22 0.54 -0.75 4.34 4.31 3n0sA1 ARG 22 HB2 -0.02 0.01 0.11 -0.04 1.90 1.95 3n0sA1 ARG 22 HB3 -0.02 -0.05 0.02 -0.04 1.80 1.71 3n0sA1 ARG 22 HG2 -0.03 0.11 0.04 -0.04 1.67 1.75 3n0sA1 ARG 22 HG3 -0.02 0.15 0.07 -0.04 1.67 1.82 3n0sA1 ARG 22 HD2 -0.01 -0.07 -0.02 -0.04 3.22 3.07 3n0sA1 ARG 22 HD3 -0.02 -0.02 0.01 -0.04 3.22 3.15 3n0sA1 LYS 23 H -0.02 0.45 -0.22 -0.55 8.42 8.07 3n0sA1 LYS 23 HA -0.02 -0.03 0.38 -0.75 4.32 3.90 3n0sA1 LYS 23 HB2 -0.02 0.13 0.22 -0.04 1.87 2.17 3n0sA1 LYS 23 HB3 -0.02 0.05 -0.02 -0.04 1.79 1.76 3n0sA1 LYS 23 HG2 -0.01 -0.04 0.01 -0.04 1.46 1.38 3n0sA1 LYS 23 HG3 -0.01 -0.03 0.07 -0.04 1.46 1.45 3n0sA1 LYS 23 HD2 -0.01 -0.08 0.00 -0.04 1.69 1.56 3n0sA1 LYS 23 HD3 -0.01 0.06 -0.01 -0.04 1.68 1.67 3n0sA1 LYS 23 HE2 -0.01 -0.09 -0.01 -0.04 2.99 2.85 3n0sA1 LYS 23 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 3n0sA1 LEU 24 H -0.03 0.42 -0.22 -0.55 8.37 8.00 3n0sA1 LEU 24 HA -0.02 -0.01 0.39 -0.75 4.35 3.95 3n0sA1 LEU 24 HB2 -0.03 0.08 0.01 -0.04 1.64 1.66 3n0sA1 LEU 24 HB3 -0.04 0.04 0.05 -0.04 1.64 1.65 3n0sA1 LEU 24 HG -0.02 -0.05 -0.25 -0.04 1.64 1.27 3n0sA1 LEU 24 HD13 -0.01 0.01 -0.42 -0.04 0.93 0.47 3n0sA1 LEU 24 HD23 -0.03 -0.03 -0.24 -0.04 0.89 0.55 3n0sA1 GLY 25 H -0.05 0.31 -0.21 -0.55 8.43 7.94 3n0sA1 GLY 25 HA2 -0.05 0.07 0.17 -0.51 4.01 3.69 3n0sA1 GLY 25 HA3 -0.06 0.10 0.81 -0.51 4.01 4.35 3n0sA1 LEU 26 H -0.07 0.32 0.10 -0.55 8.37 8.17 3n0sA1 LEU 26 HA -0.16 0.05 0.62 -0.75 4.35 4.11 3n0sA1 LEU 26 HB2 -0.07 0.03 0.04 -0.04 1.64 1.60 3n0sA1 LEU 26 HB3 -0.06 -0.05 -0.17 -0.04 1.64 1.32 3n0sA1 LEU 26 HG -0.07 0.05 -0.07 -0.04 1.64 1.51 3n0sA1 LEU 26 HD13 -0.09 0.00 -0.07 -0.04 0.93 0.73 3n0sA1 LEU 26 HD23 -0.06 -0.02 -0.09 -0.04 0.89 0.68 3n0sA1 LYS 27 H -0.12 0.18 0.11 -0.55 8.42 8.04 3n0sA1 LYS 27 HA -0.04 0.17 0.97 -0.75 4.32 4.67 3n0sA1 LYS 27 HB2 -0.09 0.02 -0.00 -0.04 1.87 1.76 3n0sA1 LYS 27 HB3 -0.04 0.05 -0.02 -0.04 1.79 1.75 3n0sA1 LYS 27 HG2 -0.04 -0.01 -0.03 -0.04 1.46 1.34 3n0sA1 LYS 27 HG3 -0.07 0.12 -0.44 -0.04 1.46 1.03 3n0sA1 LYS 27 HD2 -0.02 -0.05 -0.01 -0.04 1.69 1.57 3n0sA1 LYS 27 HD3 -0.03 -0.04 -0.04 -0.04 1.68 1.53 3n0sA1 LYS 27 HE2 -0.04 0.01 -0.02 -0.04 2.99 2.90 3n0sA1 LYS 27 HE3 -0.02 -0.08 -0.01 -0.04 2.99 2.84 3n0sA1 LYS 28 H -0.01 0.04 0.14 -0.55 8.42 8.04 3n0sA1 LYS 28 HA 0.02 0.23 0.54 -0.75 4.32 4.36 3n0sA1 LYS 28 HB2 0.01 0.00 0.17 -0.04 1.87 2.01 3n0sA1 LYS 28 HB3 0.00 -0.06 0.08 -0.04 1.79 1.78 3n0sA1 LYS 28 HG2 0.01 -0.02 -0.10 -0.04 1.46 1.31 3n0sA1 LYS 28 HG3 0.02 0.05 -0.01 -0.04 1.46 1.49 3n0sA1 LYS 28 HD2 0.01 -0.06 -0.00 -0.04 1.69 1.60 3n0sA1 LYS 28 HD3 0.01 0.01 0.02 -0.04 1.68 1.68 3n0sA1 LYS 28 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 3n0sA1 LYS 28 HE3 0.00 0.04 -0.06 -0.04 2.99 2.94 3n0sA1 GLY 29 H 0.04 0.61 0.29 -0.55 8.43 8.82 3n0sA1 GLY 29 HA2 0.02 -0.03 -0.23 -0.51 4.01 3.26 3n0sA1 GLY 29 HA3 0.02 0.05 0.15 -0.51 4.01 3.72 3n0sA1 THR 31 HA 0.11 -0.06 0.34 -0.75 4.39 4.02 3n0sA1 THR 31 HB 0.08 -0.01 0.16 -0.04 4.32 4.51 3n0sA1 THR 31 HG23 0.06 -0.03 -0.15 -0.04 1.22 1.05 3n0sA1 VAL 32 H 0.08 0.60 0.30 -0.55 8.24 8.67 3n0sA1 VAL 32 HA 0.11 0.22 1.10 -0.75 4.13 4.80 3n0sA1 VAL 32 HB 0.06 0.07 -0.16 -0.04 2.12 2.05 3n0sA1 VAL 32 HG13 0.01 -0.00 0.05 -0.04 0.97 0.98 3n0sA1 VAL 32 HG23 0.03 -0.02 -0.30 -0.04 0.95 0.62 3n0sA1 ILE 33 H 0.04 0.64 0.38 -0.55 8.25 8.77 3n0sA1 ILE 33 HA -0.03 0.24 1.00 -0.75 4.18 4.63 3n0sA1 ILE 33 HB 0.02 -0.03 0.04 -0.04 1.89 1.88 3n0sA1 ILE 33 HG12 -0.14 -0.05 -0.20 -0.04 1.49 1.06 3n0sA1 ILE 33 HG13 -0.08 0.15 -0.04 -0.04 1.21 1.20 3n0sA1 ILE 33 HG23 0.08 0.01 0.10 -0.04 0.93 1.08 3n0sA1 ILE 33 HD13 0.19 -0.03 -0.12 -0.04 0.88 0.87 3n0sA1 VAL 34 H -0.21 0.67 0.36 -0.55 8.24 8.51 3n0sA1 VAL 34 HA -0.10 0.25 1.11 -0.75 4.13 4.64 3n0sA1 VAL 34 HB -0.26 -0.01 0.05 -0.04 2.12 1.86 3n0sA1 VAL 34 HG13 -0.13 -0.02 -0.19 -0.04 0.97 0.58 3n0sA1 VAL 34 HG23 -0.13 0.02 -0.16 -0.04 0.95 0.64 3n0sA1 HIS 35 H 0.00 0.66 0.41 -0.55 8.41 8.94 3n0sA1 HIS 35 HA -0.04 0.17 0.92 -0.75 4.63 4.93 3n0sA1 HIS 35 HB2 -0.04 -0.06 0.07 -0.04 3.26 3.19 3n0sA1 HIS 35 HB3 -0.02 -0.01 0.06 -0.04 3.20 3.18 3n0sA1 HIS 35 HD2 0.00 0.02 0.14 -0.04 6.97 7.08 3n0sA1 HIS 35 HE1 0.05 -0.11 -0.05 -0.04 7.75 7.60 3n0sA1 SER 36 H 0.02 0.25 0.20 -0.55 8.46 8.39 3n0sA1 SER 36 HA -0.01 0.29 0.94 -0.75 4.49 4.96 3n0sA1 SER 36 HB2 -0.04 0.01 -0.10 -0.04 3.95 3.78 3n0sA1 SER 36 HB3 -0.05 0.09 -0.35 -0.04 3.93 3.58 3n0sA1 SER 37 H -0.02 0.67 0.21 -0.55 8.46 8.78 3n0sA1 SER 37 HA -0.01 0.06 0.82 -0.75 4.49 4.61 3n0sA1 SER 37 HB2 -0.01 0.09 0.09 -0.04 3.95 4.08 3n0sA1 SER 37 HB3 -0.01 0.22 0.21 -0.04 3.93 4.31 3n0sA1 LEU 38 H -0.02 0.11 0.09 -0.55 8.37 8.01 3n0sA1 LEU 38 HA -0.05 0.16 0.35 -0.75 4.35 4.05 3n0sA1 LEU 38 HB2 -0.04 -0.06 0.08 -0.04 1.64 1.58 3n0sA1 LEU 38 HB3 -0.03 -0.03 0.12 -0.04 1.64 1.66 3n0sA1 LEU 38 HG -0.07 0.08 -0.21 -0.04 1.64 1.40 3n0sA1 LEU 38 HD13 -0.09 0.01 -0.15 -0.04 0.93 0.65 3n0sA1 LEU 38 HD23 -0.05 -0.02 -0.04 -0.04 0.89 0.74 3n0sA1 SER 39 H -0.01 0.06 -0.07 -0.55 8.46 7.89 3n0sA1 SER 39 HA 0.00 0.09 0.38 -0.75 4.49 4.21 3n0sA1 SER 39 HB2 0.02 0.07 0.02 -0.04 3.95 4.02 3n0sA1 SER 39 HB3 0.01 -0.04 0.09 -0.04 3.93 3.95 3n0sA1 SER 40 H -0.01 0.08 -0.34 -0.55 8.46 7.65 3n0sA1 SER 40 HA 0.00 0.08 0.37 -0.75 4.49 4.19 3n0sA1 SER 40 HB2 -0.01 -0.00 0.12 -0.04 3.95 4.02 3n0sA1 SER 40 HB3 -0.01 -0.02 0.16 -0.04 3.93 4.02 3n0sA1 ILE 41 H -0.02 0.26 -0.41 -0.55 8.25 7.53 3n0sA1 ILE 41 HA -0.01 0.04 0.57 -0.75 4.18 4.02 3n0sA1 ILE 41 HB -0.05 0.19 0.10 -0.04 1.89 2.08 3n0sA1 ILE 41 HG12 -0.04 0.06 -0.01 -0.04 1.49 1.46 3n0sA1 ILE 41 HG13 -0.04 0.04 -0.00 -0.04 1.21 1.17 3n0sA1 ILE 41 HG23 -0.05 -0.01 -0.18 -0.04 0.93 0.66 3n0sA1 ILE 41 HD13 -0.06 -0.04 -0.08 -0.04 0.88 0.66 3n0sA1 GLY 42 H 0.01 0.31 -0.34 -0.55 8.43 7.87 3n0sA1 GLY 42 HA2 0.07 0.09 0.31 -0.51 4.01 3.96 3n0sA1 GLY 42 HA3 0.06 0.14 0.76 -0.51 4.01 4.47 3n0sA1 TRP 43 H 0.26 0.26 0.01 -0.55 7.97 7.96 3n0sA1 TRP 43 HA -0.00 -0.04 0.21 -0.75 4.62 4.04 3n0sA1 TRP 43 HB2 -0.00 0.05 -0.10 -0.04 3.23 3.13 3n0sA1 TRP 43 HB3 -0.00 0.02 0.02 -0.04 3.23 3.22 3n0sA1 TRP 43 HD1 -0.00 -0.03 -0.09 -0.04 7.22 7.07 3n0sA1 TRP 43 HE1 -0.00 -0.02 -0.04 -0.04 10.20 10.10 3n0sA1 TRP 43 HE3 -0.00 -0.03 -0.25 -0.04 7.59 7.27 3n0sA1 TRP 43 HZ2 -0.00 -0.02 -0.04 -0.04 7.44 7.34 3n0sA1 TRP 43 HZ3 -0.00 0.00 -0.09 -0.04 7.13 7.00 3n0sA1 TRP 43 HH2 -0.00 -0.02 -0.05 -0.04 7.19 7.08 3n0sA1 ILE 44 H -1.02 0.11 0.17 -0.55 8.25 6.96 3n0sA1 ILE 44 HA -0.39 0.27 1.04 -0.75 4.18 4.34 3n0sA1 ILE 44 HB -0.42 -0.16 0.08 -0.04 1.89 1.35 3n0sA1 ILE 44 HG12 -0.16 -0.02 -0.22 -0.04 1.49 1.06 3n0sA1 ILE 44 HG13 -0.19 0.30 -0.31 -0.04 1.21 0.98 3n0sA1 ILE 44 HG23 -0.26 -0.02 -0.51 -0.04 0.93 0.10 3n0sA1 ILE 44 HD13 -0.14 -0.02 -0.12 -0.04 0.88 0.56 3n0sA1 SER 45 H -0.42 0.68 0.21 -0.55 8.46 8.39 3n0sA1 SER 45 HA -0.68 0.02 0.63 -0.75 4.49 3.71 3n0sA1 SER 45 HB2 0.11 0.04 0.09 -0.04 3.95 4.14 3n0sA1 SER 45 HB3 -0.07 0.01 0.23 -0.04 3.93 4.06 3n0sA1 GLY 46 H -0.23 0.18 0.22 -0.55 8.43 8.06 3n0sA1 GLY 46 HA2 -0.08 0.05 0.33 -0.51 4.01 3.80 3n0sA1 GLY 46 HA3 -0.10 0.17 0.77 -0.51 4.01 4.34 3n0sA1 GLY 47 H -0.36 0.41 -0.21 -0.55 8.43 7.73 3n0sA1 GLY 47 HA2 -0.23 0.10 0.28 -0.51 4.01 3.65 3n0sA1 GLY 47 HA3 -0.13 -0.01 0.28 -0.51 4.01 3.63 3n0sA1 ALA 48 H -0.06 0.17 0.15 -0.55 8.40 8.11 3n0sA1 ALA 48 HA -0.07 0.01 0.19 -0.75 4.34 3.72 3n0sA1 ALA 48 HB3 -0.02 0.02 -0.04 -0.04 1.41 1.33 3n0sA1 VAL 49 H -0.04 0.21 -0.12 -0.55 8.24 7.74 3n0sA1 VAL 49 HA 0.01 0.09 0.46 -0.75 4.13 3.94 3n0sA1 VAL 49 HB -0.02 0.17 0.15 -0.04 2.12 2.38 3n0sA1 VAL 49 HG13 0.02 -0.00 -0.09 -0.04 0.97 0.86 3n0sA1 VAL 49 HG23 0.04 0.00 0.03 -0.04 0.95 0.98 3n0sA1 ALA 50 H -0.09 0.37 -0.54 -0.55 8.40 7.60 3n0sA1 ALA 50 HA -0.07 0.02 0.21 -0.75 4.34 3.75 3n0sA1 ALA 50 HB3 -0.11 0.03 -0.18 -0.04 1.41 1.10 3n0sA1 VAL 51 H -0.10 0.27 -0.30 -0.55 8.24 7.56 3n0sA1 VAL 51 HA -0.10 0.04 0.35 -0.75 4.13 3.66 3n0sA1 VAL 51 HB -0.09 0.08 0.04 -0.04 2.12 2.10 3n0sA1 VAL 51 HG13 -0.11 0.00 -0.19 -0.04 0.97 0.64 3n0sA1 VAL 51 HG23 -0.10 0.01 -0.10 -0.04 0.95 0.72 3n0sA1 VAL 52 H -0.10 0.50 -0.15 -0.55 8.24 7.94 3n0sA1 VAL 52 HA -0.21 0.03 0.37 -0.75 4.13 3.57 3n0sA1 VAL 52 HB -0.13 0.04 0.08 -0.04 2.12 2.08 3n0sA1 VAL 52 HG13 -0.43 0.01 -0.18 -0.04 0.97 0.33 3n0sA1 VAL 52 HG23 -0.05 -0.00 -0.03 -0.04 0.95 0.84 3n0sA1 GLU 53 H -0.13 0.48 -0.16 -0.55 8.60 8.24 3n0sA1 GLU 53 HA -0.22 0.06 0.36 -0.75 4.29 3.74 3n0sA1 GLU 53 HB2 -0.07 -0.00 0.08 -0.04 2.09 2.06 3n0sA1 GLU 53 HB3 -0.05 -0.05 0.03 -0.04 1.99 1.88 3n0sA1 GLU 53 HG2 -0.02 0.04 0.05 -0.04 2.34 2.37 3n0sA1 GLU 53 HG3 0.00 -0.11 -0.06 -0.04 2.34 2.14 3n0sA1 ALA 54 H -0.12 0.35 -0.32 -0.55 8.40 7.77 3n0sA1 ALA 54 HA -0.07 0.01 0.41 -0.75 4.34 3.93 3n0sA1 ALA 54 HB3 -0.08 -0.03 0.04 -0.04 1.41 1.31 3n0sA1 LEU 55 H -0.15 0.50 -0.16 -0.55 8.37 8.01 3n0sA1 LEU 55 HA -0.10 -0.01 0.24 -0.75 4.35 3.73 3n0sA1 LEU 55 HB2 -0.24 0.16 0.08 -0.04 1.64 1.60 3n0sA1 LEU 55 HB3 -0.17 -0.05 0.04 -0.04 1.64 1.42 3n0sA1 LEU 55 HG -0.15 0.13 -0.01 -0.04 1.64 1.58 3n0sA1 LEU 55 HD13 -0.23 -0.03 -0.13 -0.04 0.93 0.50 3n0sA1 LEU 55 HD23 -0.11 -0.01 -0.08 -0.04 0.89 0.65 3n0sA1 GLU 57 HA 0.02 -0.14 0.29 -0.75 4.29 3.71 3n0sA1 GLU 57 HB2 -0.02 -0.03 0.11 -0.04 2.09 2.10 3n0sA1 GLU 57 HB3 -0.04 0.11 0.09 -0.04 1.99 2.12 3n0sA1 GLU 57 HG2 -0.01 -0.08 -0.06 -0.04 2.34 2.15 3n0sA1 GLU 57 HG3 -0.01 0.04 -0.27 -0.04 2.34 2.06 3n0sA1 VAL 58 H -0.03 0.53 -0.90 -0.55 8.24 7.29 3n0sA1 VAL 58 HA -0.00 0.02 0.47 -0.75 4.13 3.87 3n0sA1 VAL 58 HB -0.04 0.08 0.05 -0.04 2.12 2.17 3n0sA1 VAL 58 HG13 -0.03 -0.02 -0.37 -0.04 0.97 0.51 3n0sA1 VAL 58 HG23 -0.03 0.01 -0.03 -0.04 0.95 0.85 3n0sA1 ILE 59 H 0.04 0.61 0.24 -0.55 8.25 8.59 3n0sA1 ILE 59 HA 0.05 0.15 0.26 -0.75 4.18 3.88 3n0sA1 ILE 59 HB 0.21 0.02 -0.02 -0.04 1.89 2.06 3n0sA1 ILE 59 HG12 0.01 0.07 0.02 -0.04 1.49 1.54 3n0sA1 ILE 59 HG13 0.04 -0.05 -0.04 -0.04 1.21 1.12 3n0sA1 ILE 59 HG23 0.16 0.04 -0.16 -0.04 0.93 0.93 3n0sA1 ILE 59 HD13 0.01 0.03 -0.07 -0.04 0.88 0.80 3n0sA1 THR 60 H 0.19 0.15 -0.29 -0.55 8.28 7.79 3n0sA1 THR 60 HA 0.30 0.10 0.22 -0.75 4.39 4.25 3n0sA1 THR 60 HB 0.09 -0.07 0.14 -0.04 4.32 4.43 3n0sA1 THR 60 HG23 0.06 0.09 -0.30 -0.04 1.22 1.03 3n0sA1 GLU 61 H 0.07 0.15 0.11 -0.55 8.60 8.38 3n0sA1 GLU 61 HA -0.66 0.11 0.40 -0.75 4.29 3.38 3n0sA1 GLU 61 HB2 -0.08 -0.03 0.13 -0.04 2.09 2.08 3n0sA1 GLU 61 HB3 -0.21 0.03 0.02 -0.04 1.99 1.79 3n0sA1 GLU 61 HG2 -0.45 0.01 0.04 -0.04 2.34 1.90 3n0sA1 GLU 61 HG3 -0.58 0.02 -0.01 -0.04 2.34 1.73 3n0sA1 GLU 62 H -0.04 0.02 -0.27 -0.55 8.60 7.77 3n0sA1 GLU 62 HA -0.10 0.07 0.70 -0.75 4.29 4.21 3n0sA1 GLU 62 HB2 -0.01 0.03 0.03 -0.04 2.09 2.10 3n0sA1 GLU 62 HB3 -0.02 0.05 0.08 -0.04 1.99 2.05 3n0sA1 GLU 62 HG2 -0.04 0.01 0.04 -0.04 2.34 2.31 3n0sA1 GLU 62 HG3 -0.03 -0.10 0.02 -0.04 2.34 2.18 3n0sA1 GLY 63 H 0.00 0.46 -0.24 -0.55 8.43 8.10 3n0sA1 GLY 63 HA2 0.03 0.36 0.84 -0.51 4.01 4.73 3n0sA1 GLY 63 HA3 0.07 0.02 0.35 -0.51 4.01 3.94 3n0sA1 THR 64 H 0.11 0.34 0.05 -0.55 8.28 8.23 3n0sA1 THR 64 HA 0.12 0.29 0.92 -0.75 4.39 4.97 3n0sA1 THR 64 HB 0.13 0.00 -0.07 -0.04 4.32 4.35 3n0sA1 THR 64 HG23 0.12 0.01 -0.36 -0.04 1.22 0.95 3n0sA1 ILE 65 H 0.38 0.68 0.33 -0.55 8.25 9.09 3n0sA1 ILE 65 HA 0.08 0.31 1.07 -0.75 4.18 4.89 3n0sA1 ILE 65 HB 0.35 -0.04 0.11 -0.04 1.89 2.27 3n0sA1 ILE 65 HG12 0.05 0.06 -0.06 -0.04 1.49 1.51 3n0sA1 ILE 65 HG13 0.36 -0.05 -0.23 -0.04 1.21 1.26 3n0sA1 ILE 65 HG23 -0.35 -0.00 -0.07 -0.04 0.93 0.47 3n0sA1 ILE 65 HD13 -0.19 0.01 -0.06 -0.04 0.88 0.59 3n0sA1 ILE 66 H 0.01 0.74 0.33 -0.55 8.25 8.78 3n0sA1 ILE 66 HA 0.22 0.40 0.96 -0.75 4.18 5.01 3n0sA1 ILE 66 HB 0.04 -0.06 0.04 -0.04 1.89 1.86 3n0sA1 ILE 66 HG12 0.05 0.00 -0.20 -0.04 1.49 1.30 3n0sA1 ILE 66 HG13 0.13 0.05 -0.45 -0.04 1.21 0.91 3n0sA1 ILE 66 HG23 0.14 0.01 -0.04 -0.04 0.93 0.99 3n0sA1 ILE 66 HD13 0.06 0.01 -0.35 -0.04 0.88 0.56 3n0sA1 PRO 68 HA -0.48 -0.05 0.39 -0.51 4.44 3.80 3n0sA1 PRO 68 HB2 -0.13 -0.03 0.03 -0.04 2.28 2.10 3n0sA1 PRO 68 HB3 -0.15 -0.04 0.10 -0.04 2.02 1.89 3n0sA1 PRO 68 HG2 0.04 -0.01 0.18 -0.04 2.03 2.20 3n0sA1 PRO 68 HG3 0.27 -0.04 0.13 -0.04 2.03 2.35 3n0sA1 PRO 68 HD2 -0.19 0.15 0.43 -0.04 3.68 4.04 3n0sA1 PRO 68 HD3 -0.14 -0.06 0.24 -0.04 3.65 3.65 3n0sA1 THR 69 H -0.25 0.55 0.09 -0.55 8.28 8.13 3n0sA1 THR 69 HA 0.01 0.17 0.77 -0.75 4.39 4.58 3n0sA1 THR 69 HB 0.09 0.11 -0.00 -0.04 4.32 4.47 3n0sA1 THR 69 HG23 0.11 -0.02 -0.21 -0.04 1.22 1.06 3n0sA1 GLN 70 H -0.07 0.09 -0.14 -0.55 8.47 7.80 3n0sA1 GLN 70 HA -0.04 0.06 0.29 -0.75 4.36 3.92 3n0sA1 GLN 70 HB2 -0.03 0.02 0.13 -0.04 2.15 2.22 3n0sA1 GLN 70 HB3 -0.02 0.04 0.11 -0.04 2.02 2.11 3n0sA1 GLN 70 HG2 -0.18 0.03 0.02 -0.04 2.40 2.22 3n0sA1 GLN 70 HG3 -0.13 -0.04 0.03 -0.04 2.39 2.21 3n0sA1 GLN 70 HE21 -0.06 -0.04 -0.01 -0.04 6.97 6.82 3n0sA1 GLN 70 HE22 -0.21 0.03 -0.02 -0.04 7.69 7.45 3n0sA1 SER 71 H 0.04 0.36 0.08 -0.55 8.46 8.40 3n0sA1 SER 71 HA 0.05 0.08 0.89 -0.75 4.49 4.76 3n0sA1 SER 71 HB2 0.16 -0.03 0.14 -0.04 3.95 4.18 3n0sA1 SER 71 HB3 0.17 0.22 -0.15 -0.04 3.93 4.13 3n0sA1 SER 72 H 0.02 0.20 -0.03 -0.55 8.46 8.11 3n0sA1 SER 72 HA 0.09 0.09 0.38 -0.75 4.49 4.29 3n0sA1 SER 72 HB2 0.04 -0.00 0.12 -0.04 3.95 4.06 3n0sA1 SER 72 HB3 0.02 0.02 0.10 -0.04 3.93 4.03 3n0sA1 ASP 73 H 0.01 0.11 -0.44 -0.55 8.40 7.53 3n0sA1 ASP 73 HA -0.20 0.10 0.54 -0.75 4.63 4.32 3n0sA1 ASP 73 HB2 0.00 0.04 0.09 -0.04 2.71 2.80 3n0sA1 ASP 73 HB3 -0.19 -0.03 0.06 -0.04 2.70 2.50 3n0sA1 LEU 74 H 0.16 0.33 -0.37 -0.55 8.37 7.94 3n0sA1 LEU 74 HA 0.28 0.16 0.75 -0.75 4.35 4.79 3n0sA1 LEU 74 HB2 0.16 0.26 0.20 -0.04 1.64 2.22 3n0sA1 LEU 74 HB3 0.14 -0.09 0.14 -0.04 1.64 1.78 3n0sA1 LEU 74 HG 0.20 0.06 0.07 -0.04 1.64 1.92 3n0sA1 LEU 74 HD13 0.15 0.00 -0.14 -0.04 0.93 0.90 3n0sA1 LEU 74 HD23 0.24 0.00 0.07 -0.04 0.89 1.17 3n0sA1 SER 75 H 0.41 0.24 -0.32 -0.55 8.46 8.25 3n0sA1 SER 75 HA 0.18 0.31 0.53 -0.75 4.49 4.76 3n0sA1 SER 75 HB2 0.22 -0.17 0.16 -0.04 3.95 4.13 3n0sA1 SER 75 HB3 0.21 -0.06 0.06 -0.04 3.93 4.10 3n0sA1 ASP 76 H 0.16 0.04 0.23 -0.55 8.40 8.29 3n0sA1 ASP 76 HA 0.14 0.17 0.37 -0.75 4.63 4.56 3n0sA1 ASP 76 HB2 0.27 -0.02 0.17 -0.04 2.71 3.08 3n0sA1 ASP 76 HB3 -0.14 -0.05 0.18 -0.04 2.70 2.65 3n0sA1 PRO 77 HA -2.90 0.14 0.38 -0.51 4.44 1.55 3n0sA1 PRO 77 HB2 -1.42 -0.02 -0.05 -0.04 2.28 0.75 3n0sA1 PRO 77 HB3 -2.09 0.10 0.06 -0.04 2.02 0.05 3n0sA1 PRO 77 HG2 -0.75 -0.09 0.06 -0.04 2.03 1.21 3n0sA1 PRO 77 HG3 -0.52 0.08 0.06 -0.04 2.03 1.62 3n0sA1 PRO 77 HD2 -0.50 0.01 0.20 -0.04 3.68 3.34 3n0sA1 PRO 77 HD3 -0.42 0.39 0.19 -0.04 3.65 3.77 3n0sA1 LYS 78 H -1.11 0.08 -0.28 -0.55 8.42 6.55 3n0sA1 LYS 78 HA -2.71 0.05 0.48 -0.75 4.32 1.38 3n0sA1 LYS 78 HB2 -0.62 0.01 0.08 -0.04 1.87 1.30 3n0sA1 LYS 78 HB3 -0.81 -0.04 0.09 -0.04 1.79 0.99 3n0sA1 LYS 78 HG2 -0.83 -0.05 -0.01 -0.04 1.46 0.53 3n0sA1 LYS 78 HG3 -1.32 0.08 -0.16 -0.04 1.46 0.02 3n0sA1 LYS 78 HD2 -0.29 0.03 -0.01 -0.04 1.69 1.38 3n0sA1 LYS 78 HD3 -0.22 -0.03 -0.00 -0.04 1.68 1.39 3n0sA1 LYS 78 HE2 -0.09 -0.02 -0.01 -0.04 2.99 2.83 3n0sA1 LYS 78 HE3 -0.21 -0.04 -0.01 -0.04 2.99 2.69 3n0sA1 HIS 79 H -0.63 0.23 -0.33 -0.55 8.41 7.14 3n0sA1 HIS 79 HA -0.10 0.15 0.52 -0.75 4.63 4.45 3n0sA1 HIS 79 HB2 0.03 0.07 -0.02 -0.04 3.26 3.30 3n0sA1 HIS 79 HB3 0.01 -0.03 0.10 -0.04 3.20 3.24 3n0sA1 HIS 79 HD2 -0.07 -0.03 0.04 -0.04 6.97 6.87 3n0sA1 HIS 79 HE1 -0.07 -0.03 -0.01 -0.04 7.75 7.60 3n0sA1 TRP 80 H -0.15 0.46 -0.36 -0.55 7.97 7.37 3n0sA1 TRP 80 HA 0.00 0.00 0.39 -0.75 4.62 4.26 3n0sA1 TRP 80 HB2 -0.03 -0.01 0.14 -0.04 3.23 3.28 3n0sA1 TRP 80 HB3 0.01 0.16 -0.11 -0.04 3.23 3.25 3n0sA1 TRP 80 HD1 -0.01 -0.06 -0.30 -0.04 7.22 6.81 3n0sA1 TRP 80 HE1 0.03 -0.01 -0.35 -0.04 10.20 9.83 3n0sA1 TRP 80 HE3 0.07 -0.00 -0.05 -0.04 7.59 7.57 3n0sA1 TRP 80 HZ2 0.09 0.20 -0.14 -0.04 7.44 7.54 3n0sA1 TRP 80 HZ3 0.17 -0.07 -0.05 -0.04 7.13 7.15 3n0sA1 TRP 80 HH2 0.11 0.02 -0.01 -0.04 7.19 7.27 3n0sA1 SER 81 H 0.14 0.03 0.13 -0.55 8.46 8.21 3n0sA1 SER 81 HA 0.12 0.21 0.65 -0.75 4.49 4.71 3n0sA1 SER 81 HB2 0.06 -0.04 0.10 -0.04 3.95 4.02 3n0sA1 SER 81 HB3 0.08 0.08 -0.08 -0.04 3.93 3.97 3n0sA1 ARG 82 H 0.01 0.09 -0.04 -0.55 8.46 7.96 3n0sA1 ARG 82 HA 0.01 0.21 0.94 -0.75 4.34 4.75 3n0sA1 ARG 82 HB2 -0.02 0.00 0.09 -0.04 1.90 1.93 3n0sA1 ARG 82 HB3 -0.00 0.03 -0.05 -0.04 1.80 1.74 3n0sA1 ARG 82 HG2 -0.02 -0.06 0.04 -0.04 1.67 1.59 3n0sA1 ARG 82 HG3 -0.06 0.04 0.14 -0.04 1.67 1.75 3n0sA1 ARG 82 HD2 -0.03 -0.01 0.02 -0.04 3.22 3.17 3n0sA1 ARG 82 HD3 -0.01 -0.00 -0.01 -0.04 3.22 3.16 3n0sA1 PRO 83 HA 0.04 0.26 -0.05 -0.51 4.44 4.18 3n0sA1 PRO 83 HB2 0.05 0.19 -0.02 -0.04 2.28 2.46 3n0sA1 PRO 83 HB3 0.02 -0.05 0.04 -0.04 2.02 1.99 3n0sA1 PRO 83 HG2 0.07 0.08 -0.12 -0.04 2.03 2.02 3n0sA1 PRO 83 HG3 0.03 -0.03 0.01 -0.04 2.03 2.00 3n0sA1 PRO 83 HD2 -0.10 0.06 0.21 -0.04 3.68 3.82 3n0sA1 PRO 83 HD3 -0.05 0.09 0.22 -0.04 3.65 3.87 3n0sA1 PRO 84 HA 0.32 0.14 0.50 -0.51 4.44 4.88 3n0sA1 PRO 84 HB2 0.13 -0.01 -0.05 -0.04 2.28 2.31 3n0sA1 PRO 84 HB3 0.16 0.25 0.10 -0.04 2.02 2.50 3n0sA1 PRO 84 HG2 0.05 -0.05 0.02 -0.04 2.03 2.01 3n0sA1 PRO 84 HG3 0.07 0.03 0.06 -0.04 2.03 2.14 3n0sA1 PRO 84 HD2 0.06 0.03 0.12 -0.04 3.68 3.84 3n0sA1 PRO 84 HD3 0.08 0.32 -0.05 -0.04 3.65 3.96 3n0sA1 VAL 85 H 0.32 0.24 0.13 -0.55 8.24 8.39 3n0sA1 VAL 85 HA -0.20 0.17 0.72 -0.75 4.13 4.06 3n0sA1 VAL 85 HB -0.17 -0.03 0.06 -0.04 2.12 1.95 3n0sA1 VAL 85 HG13 0.48 0.02 -0.20 -0.04 0.97 1.24 3n0sA1 VAL 85 HG23 0.41 0.01 -0.10 -0.04 0.95 1.23 3n0sA1 PRO 86 HA -0.36 0.07 0.45 -0.51 4.44 4.09 3n0sA1 PRO 86 HB2 -0.83 -0.09 0.01 -0.04 2.28 1.33 3n0sA1 PRO 86 HB3 -0.39 0.02 0.10 -0.04 2.02 1.70 3n0sA1 PRO 86 HG2 -0.99 0.05 0.07 -0.04 2.03 1.11 3n0sA1 PRO 86 HG3 -0.49 0.08 0.07 -0.04 2.03 1.64 3n0sA1 PRO 86 HD2 -2.42 0.11 0.18 -0.04 3.68 1.50 3n0sA1 PRO 86 HD3 -0.79 0.22 0.16 -0.04 3.65 3.20 3n0sA1 GLU 87 H -0.53 0.16 0.21 -0.55 8.60 7.89 3n0sA1 GLU 87 HA -2.65 0.16 0.26 -0.75 4.29 1.31 3n0sA1 GLU 87 HB2 -0.99 0.09 0.16 -0.04 2.09 1.31 3n0sA1 GLU 87 HB3 -0.58 -0.04 0.14 -0.04 1.99 1.47 3n0sA1 GLU 87 HG2 -0.57 -0.02 -0.10 -0.04 2.34 1.60 3n0sA1 GLU 87 HG3 -1.59 -0.01 0.12 -0.04 2.34 0.81 3n0sA1 GLU 88 H -0.32 0.06 -0.20 -0.55 8.60 7.59 3n0sA1 GLU 88 HA -0.13 0.08 0.46 -0.75 4.29 3.95 3n0sA1 GLU 88 HB2 0.04 0.04 0.10 -0.04 2.09 2.22 3n0sA1 GLU 88 HB3 -0.07 0.00 0.09 -0.04 1.99 1.96 3n0sA1 GLU 88 HG2 0.18 0.04 -0.13 -0.04 2.34 2.39 3n0sA1 GLU 88 HG3 0.13 0.04 -0.05 -0.04 2.34 2.42 3n0sA1 TRP 89 H 0.05 0.57 -0.40 -0.55 7.97 7.64 3n0sA1 TRP 89 HA -0.02 0.08 0.62 -0.75 4.62 4.55 3n0sA1 TRP 89 HB2 0.12 0.22 -0.02 -0.04 3.23 3.51 3n0sA1 TRP 89 HB3 0.09 -0.03 0.05 -0.04 3.23 3.30 3n0sA1 TRP 89 HD1 -0.05 -0.15 -0.32 -0.04 7.22 6.67 3n0sA1 TRP 89 HE1 -0.01 -0.02 -0.04 -0.04 10.20 10.10 3n0sA1 TRP 89 HE3 0.17 0.04 -0.01 -0.04 7.59 7.74 3n0sA1 TRP 89 HZ2 0.03 -0.02 0.00 -0.04 7.44 7.41 3n0sA1 TRP 89 HZ3 0.13 0.05 -0.00 -0.04 7.13 7.26 3n0sA1 TRP 89 HH2 0.06 0.01 0.01 -0.04 7.19 7.22 3n0sA1 TRP 90 H 0.04 0.54 -0.19 -0.55 7.97 7.80 3n0sA1 TRP 90 HA -0.14 0.08 -0.03 -0.75 4.62 3.78 3n0sA1 TRP 90 HB2 -0.12 0.05 0.15 -0.04 3.23 3.26 3n0sA1 TRP 90 HB3 -0.21 -0.05 -0.02 -0.04 3.23 2.91 3n0sA1 TRP 90 HD1 -0.11 -0.09 -0.24 -0.04 7.22 6.74 3n0sA1 TRP 90 HE1 -0.16 0.18 -0.19 -0.04 10.20 9.98 3n0sA1 TRP 90 HE3 -0.14 -0.02 0.02 -0.04 7.59 7.40 3n0sA1 TRP 90 HZ2 -0.10 0.09 0.05 -0.04 7.44 7.43 3n0sA1 TRP 90 HZ3 -0.11 -0.02 0.04 -0.04 7.13 7.01 3n0sA1 TRP 90 HH2 -0.08 0.03 0.08 -0.04 7.19 7.18 3n0sA1 GLN 91 H 0.07 0.15 -0.06 -0.55 8.47 8.08 3n0sA1 GLN 91 HA -0.13 0.09 0.44 -0.75 4.36 4.00 3n0sA1 GLN 91 HB2 -0.02 -0.00 0.08 -0.04 2.15 2.16 3n0sA1 GLN 91 HB3 -0.03 0.03 0.04 -0.04 2.02 2.01 3n0sA1 GLN 91 HG2 -0.05 -0.00 -0.01 -0.04 2.40 2.30 3n0sA1 GLN 91 HG3 -0.08 0.03 -0.07 -0.04 2.39 2.23 3n0sA1 GLN 91 HE21 -0.22 0.04 -0.04 -0.04 6.97 6.71 3n0sA1 GLN 91 HE22 -0.14 0.01 -0.02 -0.04 7.69 7.50 3n0sA1 ILE 92 H 0.01 0.11 -0.33 -0.55 8.25 7.49 3n0sA1 ILE 92 HA -0.05 0.03 0.34 -0.75 4.18 3.75 3n0sA1 ILE 92 HB -0.01 0.13 0.16 -0.04 1.89 2.13 3n0sA1 ILE 92 HG12 -0.05 -0.00 0.02 -0.04 1.49 1.42 3n0sA1 ILE 92 HG13 -0.02 -0.08 0.03 -0.04 1.21 1.09 3n0sA1 ILE 92 HG23 -0.09 0.00 -0.10 -0.04 0.93 0.70 3n0sA1 ILE 92 HD13 -0.06 0.01 0.05 -0.04 0.88 0.84 3n0sA1 ILE 93 H 0.02 0.57 -0.08 -0.55 8.25 8.21 3n0sA1 ILE 93 HA 0.01 -0.00 0.40 -0.75 4.18 3.84 3n0sA1 ILE 93 HB -0.06 0.10 0.12 -0.04 1.89 2.01 3n0sA1 ILE 93 HG12 0.17 0.00 0.02 -0.04 1.49 1.64 3n0sA1 ILE 93 HG13 0.12 -0.05 0.05 -0.04 1.21 1.29 3n0sA1 ILE 93 HG23 0.01 0.01 -0.11 -0.04 0.93 0.80 3n0sA1 ILE 93 HD13 0.29 -0.02 -0.08 -0.04 0.88 1.03 3n0sA1 ARG 94 H -0.28 0.38 -0.13 -0.55 8.46 7.88 3n0sA1 ARG 94 HA -0.92 0.08 0.34 -0.75 4.34 3.08 3n0sA1 ARG 94 HB2 -0.54 0.01 0.09 -0.04 1.90 1.43 3n0sA1 ARG 94 HB3 -1.34 -0.05 -0.04 -0.04 1.80 0.33 3n0sA1 ARG 94 HG2 -1.72 -0.00 -0.02 -0.04 1.67 -0.12 3n0sA1 ARG 94 HG3 -0.60 0.15 0.06 -0.04 1.67 1.23 3n0sA1 ARG 94 HD2 -0.41 -0.04 -0.05 -0.04 3.22 2.68 3n0sA1 ARG 94 HD3 -0.73 -0.01 -0.06 -0.04 3.22 2.39 3n0sA1 ASP 95 H -0.17 0.50 -0.22 -0.55 8.40 7.96 3n0sA1 ASP 95 HA -0.06 0.04 0.68 -0.75 4.63 4.53 3n0sA1 ASP 95 HB2 -0.06 0.10 0.13 -0.04 2.71 2.83 3n0sA1 ASP 95 HB3 -0.03 -0.08 0.06 -0.04 2.70 2.61 3n0sA1 ASN 96 H -0.02 0.30 -0.17 -0.55 8.53 8.09 3n0sA1 ASN 96 HA 0.03 0.17 0.92 -0.75 4.76 5.12 3n0sA1 ASN 96 HB2 -0.01 0.06 -0.02 -0.04 2.88 2.88 3n0sA1 ASN 96 HB3 0.01 -0.08 -0.00 -0.04 2.79 2.67 3n0sA1 ASN 96 HD21 -0.03 -0.11 -0.08 -0.04 7.03 6.76 3n0sA1 ASN 96 HD22 -0.04 0.55 0.08 -0.04 7.74 8.29 3n0sA1 VAL 97 H 0.08 0.42 0.13 -0.55 8.24 8.32 3n0sA1 VAL 97 HA 0.11 0.01 0.43 -0.75 4.13 3.93 3n0sA1 VAL 97 HB 0.18 -0.06 0.15 -0.04 2.12 2.35 3n0sA1 VAL 97 HG13 0.35 0.04 -0.01 -0.04 0.97 1.30 3n0sA1 VAL 97 HG23 0.21 0.04 0.04 -0.04 0.95 1.20 3n0sA1 PRO 98 HA 0.08 0.02 0.46 -0.51 4.44 4.48 3n0sA1 PRO 98 HB2 0.05 0.07 -0.04 -0.04 2.28 2.31 3n0sA1 PRO 98 HB3 0.04 -0.05 0.07 -0.04 2.02 2.04 3n0sA1 PRO 98 HG2 0.04 -0.02 0.08 -0.04 2.03 2.09 3n0sA1 PRO 98 HG3 0.04 0.04 0.10 -0.04 2.03 2.18 3n0sA1 PRO 98 HD2 0.10 0.08 0.18 -0.04 3.68 4.00 3n0sA1 PRO 98 HD3 0.08 0.07 0.25 -0.04 3.65 4.01 3n0sA1 ALA 99 H 0.08 -0.00 0.07 -0.55 8.40 8.00 3n0sA1 ALA 99 HA 0.13 0.18 0.24 -0.75 4.34 4.13 3n0sA1 ALA 99 HB3 0.08 -0.05 -0.21 -0.04 1.41 1.19 3n0sA1 PHE 100 H 0.22 0.48 0.29 -0.55 8.34 8.78 3n0sA1 PHE 100 HA 0.01 0.05 0.54 -0.75 4.62 4.46 3n0sA1 PHE 100 HB2 0.00 0.12 0.23 -0.04 3.15 3.46 3n0sA1 PHE 100 HB3 -0.02 -0.09 0.23 -0.04 3.06 3.14 3n0sA1 PHE 100 HD2 0.01 -0.00 -0.09 -0.04 7.28 7.15 3n0sA1 PHE 100 HE2 0.03 0.01 -0.15 -0.04 7.38 7.24 3n0sA1 PHE 100 HZ 0.05 0.03 -0.14 -0.04 7.32 7.22 3n0sA1 GLU 101 H -0.44 0.25 0.20 -0.55 8.60 8.05 3n0sA1 GLU 101 HA -0.17 0.18 0.64 -0.75 4.29 4.19 3n0sA1 GLU 101 HB2 -0.35 -0.07 0.12 -0.04 2.09 1.75 3n0sA1 GLU 101 HB3 -0.30 -0.05 0.03 -0.04 1.99 1.63 3n0sA1 GLU 101 HG2 -0.05 0.13 -0.26 -0.04 2.34 2.12 3n0sA1 GLU 101 HG3 -0.11 0.11 -0.14 -0.04 2.34 2.15 3n0sA1 PRO 102 HA -0.44 0.16 0.18 -0.51 4.44 3.84 3n0sA1 PRO 102 HB2 0.09 -0.00 0.02 -0.04 2.28 2.34 3n0sA1 PRO 102 HB3 0.14 0.21 -0.03 -0.04 2.02 2.30 3n0sA1 PRO 102 HG2 0.09 -0.01 0.07 -0.04 2.03 2.14 3n0sA1 PRO 102 HG3 0.19 0.10 0.01 -0.04 2.03 2.29 3n0sA1 PRO 102 HD2 0.13 0.05 0.16 -0.04 3.68 3.97 3n0sA1 PRO 102 HD3 -0.04 0.23 0.09 -0.04 3.65 3.89 3n0sA1 HIS 103 H 0.70 0.04 -0.11 -0.55 8.41 8.49 3n0sA1 HIS 103 HA -0.05 0.20 0.48 -0.75 4.63 4.51 3n0sA1 HIS 103 HB2 -0.04 0.02 0.06 -0.04 3.26 3.25 3n0sA1 HIS 103 HB3 -0.04 0.01 0.08 -0.04 3.20 3.21 3n0sA1 HIS 103 HD2 -0.03 -0.00 -0.04 -0.04 6.97 6.85 3n0sA1 HIS 103 HE1 -0.05 0.00 0.00 -0.04 7.75 7.66 3n0sA1 ILE 104 H -0.36 0.30 -0.38 -0.55 8.25 7.26 3n0sA1 ILE 104 HA -0.15 0.20 0.61 -0.75 4.18 4.08 3n0sA1 ILE 104 HB -0.35 0.01 0.04 -0.04 1.89 1.56 3n0sA1 ILE 104 HG12 -0.22 0.02 -0.13 -0.04 1.49 1.13 3n0sA1 ILE 104 HG13 -0.75 -0.12 -0.24 -0.04 1.21 0.06 3n0sA1 ILE 104 HG23 -0.12 -0.01 -0.19 -0.04 0.93 0.56 3n0sA1 ILE 104 HD13 -0.25 -0.01 -0.05 -0.04 0.88 0.53 3n0sA1 THR 105 H -0.31 0.49 0.16 -0.55 8.28 8.07 3n0sA1 THR 105 HA -0.07 0.05 0.46 -0.75 4.39 4.08 3n0sA1 THR 105 HB -0.19 0.01 0.05 -0.04 4.32 4.16 3n0sA1 THR 105 HG23 0.13 0.07 -0.03 -0.04 1.22 1.34 3n0sA1 PRO 106 HA 0.01 0.06 0.39 -0.51 4.44 4.39 3n0sA1 PRO 106 HB2 0.01 0.04 0.04 -0.04 2.28 2.34 3n0sA1 PRO 106 HB3 0.01 -0.07 0.15 -0.04 2.02 2.06 3n0sA1 PRO 106 HG2 0.00 -0.05 0.09 -0.04 2.03 2.03 3n0sA1 PRO 106 HG3 -0.01 0.09 0.10 -0.04 2.03 2.17 3n0sA1 PRO 106 HD2 0.02 0.04 0.19 -0.04 3.68 3.88 3n0sA1 PRO 106 HD3 -0.02 0.16 0.29 -0.04 3.65 4.03 3n0sA1 THR 107 H 0.03 -0.00 0.12 -0.55 8.28 7.88 3n0sA1 THR 107 HA 0.05 0.32 0.55 -0.75 4.39 4.56 3n0sA1 THR 107 HB 0.02 0.00 0.01 -0.04 4.32 4.31 3n0sA1 THR 107 HG23 0.05 0.04 -0.19 -0.04 1.22 1.08 3n0sA1 ARG 108 H 0.01 0.67 0.28 -0.55 8.46 8.87 3n0sA1 ARG 108 HA -0.01 0.07 0.64 -0.75 4.34 4.29 3n0sA1 ARG 108 HB2 -0.02 0.10 -0.01 -0.04 1.90 1.92 3n0sA1 ARG 108 HB3 -0.02 -0.13 0.09 -0.04 1.80 1.71 3n0sA1 ARG 108 HG2 -0.05 -0.02 -0.22 -0.04 1.67 1.34 3n0sA1 ARG 108 HG3 -0.04 -0.06 0.01 -0.04 1.67 1.54 3n0sA1 ARG 108 HD2 -0.09 0.03 -0.02 -0.04 3.22 3.09 3n0sA1 ARG 108 HD3 -0.13 -0.04 -0.08 -0.04 3.22 2.92 3n0sA1 ALA 109 H -0.01 0.13 0.05 -0.55 8.40 8.03 3n0sA1 ALA 109 HA -0.01 0.01 0.21 -0.75 4.34 3.80 3n0sA1 ALA 109 HB3 -0.02 0.06 0.01 -0.04 1.41 1.42 3n0sA1 GLY 111 HA2 -0.00 -0.03 0.26 -0.51 4.01 3.72 3n0sA1 GLY 111 HA3 -0.00 0.03 0.35 -0.51 4.01 3.88 3n0sA1 LYS 112 H -0.01 0.10 0.15 -0.55 8.42 8.11 3n0sA1 LYS 112 HA 0.01 0.15 0.42 -0.75 4.32 4.15 3n0sA1 LYS 112 HB2 -0.02 -0.07 0.06 -0.04 1.87 1.80 3n0sA1 LYS 112 HB3 -0.01 0.01 0.06 -0.04 1.79 1.81 3n0sA1 LYS 112 HG2 -0.00 0.01 0.11 -0.04 1.46 1.53 3n0sA1 LYS 112 HG3 -0.01 -0.02 0.07 -0.04 1.46 1.46 3n0sA1 LYS 112 HD2 -0.00 -0.03 0.04 -0.04 1.69 1.66 3n0sA1 LYS 112 HD3 0.00 0.07 0.03 -0.04 1.68 1.74 3n0sA1 LYS 112 HE2 0.01 0.06 0.01 -0.04 2.99 3.02 3n0sA1 LYS 112 HE3 0.00 0.02 0.02 -0.04 2.99 3.00 3n0sA1 VAL 113 H -0.02 0.06 -0.23 -0.55 8.24 7.50 3n0sA1 VAL 113 HA -0.02 0.05 0.46 -0.75 4.13 3.86 3n0sA1 VAL 113 HB -0.05 0.03 -0.00 -0.04 2.12 2.06 3n0sA1 VAL 113 HG13 -0.11 0.04 -0.19 -0.04 0.97 0.67 3n0sA1 VAL 113 HG23 -0.06 -0.02 -0.07 -0.04 0.95 0.76 3n0sA1 VAL 114 H 0.00 0.15 -0.21 -0.55 8.24 7.63 3n0sA1 VAL 114 HA 0.10 0.06 0.38 -0.75 4.13 3.91 3n0sA1 VAL 114 HB 0.02 0.17 0.14 -0.04 2.12 2.41 3n0sA1 VAL 114 HG13 0.07 0.03 -0.05 -0.04 0.97 0.97 3n0sA1 VAL 114 HG23 -0.02 -0.01 0.04 -0.04 0.95 0.92 3n0sA1 GLU 115 H 0.03 0.38 -0.07 -0.55 8.60 8.39 3n0sA1 GLU 115 HA 0.05 0.10 0.39 -0.75 4.29 4.07 3n0sA1 GLU 115 HB2 0.02 -0.07 0.12 -0.04 2.09 2.12 3n0sA1 GLU 115 HB3 0.02 0.01 -0.03 -0.04 1.99 1.95 3n0sA1 GLU 115 HG2 0.02 0.07 -0.01 -0.04 2.34 2.38 3n0sA1 GLU 115 HG3 0.01 -0.04 -0.01 -0.04 2.34 2.26 3n0sA1 CYS 116 H 0.05 0.43 -0.29 -0.55 8.50 8.14 3n0sA1 CYS 116 HA 0.06 0.03 0.43 -0.75 4.58 4.35 3n0sA1 CYS 116 HB2 0.03 -0.12 0.03 -0.04 2.97 2.87 3n0sA1 CYS 116 HB3 0.04 0.12 0.11 -0.04 2.97 3.21 3n0sA1 PHE 117 H 0.19 0.45 -0.16 -0.55 8.34 8.27 3n0sA1 PHE 117 HA -0.05 -0.02 0.20 -0.75 4.62 3.99 3n0sA1 PHE 117 HB2 -0.08 -0.02 0.04 -0.04 3.15 3.04 3n0sA1 PHE 117 HB3 -0.02 0.08 0.13 -0.04 3.06 3.20 3n0sA1 PHE 117 HD2 -0.14 -0.01 -0.12 -0.04 7.28 6.97 3n0sA1 PHE 117 HE2 -0.12 0.04 -0.27 -0.04 7.38 6.99 3n0sA1 PHE 117 HZ 0.15 0.03 -0.21 -0.04 7.32 7.25 3n0sA1 ARG 118 H 0.11 0.51 -0.19 -0.55 8.46 8.34 3n0sA1 ARG 118 HA -0.15 0.01 0.00 -0.75 4.34 3.45 3n0sA1 ARG 118 HB2 0.04 0.01 -0.02 -0.04 1.90 1.89 3n0sA1 ARG 118 HB3 0.10 -0.06 -0.01 -0.04 1.80 1.78 3n0sA1 ARG 118 HG2 0.06 0.04 0.01 -0.04 1.67 1.74 3n0sA1 ARG 118 HG3 0.03 0.07 -0.24 -0.04 1.67 1.48 3n0sA1 ARG 118 HD2 0.04 0.10 -0.14 -0.04 3.22 3.18 3n0sA1 ARG 118 HD3 0.06 -0.09 -0.12 -0.04 3.22 3.02 3n0sA1 THR 119 H 0.02 0.24 -0.38 -0.55 8.28 7.61 3n0sA1 THR 119 HA -0.00 0.22 0.91 -0.75 4.39 4.76 3n0sA1 THR 119 HB -0.01 -0.09 0.15 -0.04 4.32 4.33 3n0sA1 THR 119 HG23 0.01 0.02 -0.08 -0.04 1.22 1.12 3n0sA1 TYR 120 H 0.04 0.40 -0.26 -0.55 8.29 7.92 3n0sA1 TYR 120 HA -0.05 -0.01 0.48 -0.75 4.56 4.22 3n0sA1 TYR 120 HB2 -0.10 0.12 0.10 -0.04 3.06 3.13 3n0sA1 TYR 120 HB3 -0.23 0.05 0.05 -0.04 2.98 2.81 3n0sA1 TYR 120 HD2 -0.06 0.08 -0.14 -0.04 7.15 6.99 3n0sA1 TYR 120 HE2 -0.05 -0.06 -0.03 -0.04 6.85 6.67 3n0sA1 PRO 121 HA -0.01 0.05 0.33 -0.51 4.44 4.31 3n0sA1 PRO 121 HB2 -0.01 -0.01 0.05 -0.04 2.28 2.27 3n0sA1 PRO 121 HB3 -0.04 -0.01 0.09 -0.04 2.02 2.02 3n0sA1 PRO 121 HG2 -0.25 -0.03 0.09 -0.04 2.03 1.80 3n0sA1 PRO 121 HG3 -0.17 0.06 0.11 -0.04 2.03 1.99 3n0sA1 PRO 121 HD2 -1.36 0.04 0.19 -0.04 3.68 2.52 3n0sA1 PRO 121 HD3 -0.53 0.17 0.27 -0.04 3.65 3.51 3n0sA1 ASN 122 H 0.05 0.13 0.16 -0.55 8.53 8.32 3n0sA1 ASN 122 HA 0.06 -0.03 0.31 -0.75 4.76 4.34 3n0sA1 ASN 122 HB2 0.35 0.34 0.25 -0.04 2.88 3.78 3n0sA1 ASN 122 HB3 0.08 -0.08 0.18 -0.04 2.79 2.93 3n0sA1 ASN 122 HD21 0.08 -0.06 -0.09 -0.04 7.03 6.93 3n0sA1 ASN 122 HD22 0.22 0.12 -0.16 -0.04 7.74 7.88 3n0sA1 VAL 123 H 0.10 0.44 -0.33 -0.55 8.24 7.91 3n0sA1 VAL 123 HA 0.12 0.10 0.74 -0.75 4.13 4.33 3n0sA1 VAL 123 HB -0.13 0.19 0.03 -0.04 2.12 2.16 3n0sA1 VAL 123 HG13 -0.39 -0.03 -0.30 -0.04 0.97 0.21 3n0sA1 VAL 123 HG23 -0.40 0.02 -0.14 -0.04 0.95 0.39 3n0sA1 VAL 124 H 0.05 0.71 0.41 -0.55 8.24 8.86 3n0sA1 VAL 124 HA 0.03 0.12 0.81 -0.75 4.13 4.34 3n0sA1 VAL 124 HB 0.05 -0.00 0.03 -0.04 2.12 2.16 3n0sA1 VAL 124 HG13 0.05 -0.03 -0.17 -0.04 0.97 0.78 3n0sA1 VAL 124 HG23 0.01 0.01 -0.17 -0.04 0.95 0.76 3n0sA1 ARG 125 H 0.07 0.20 0.17 -0.55 8.46 8.34 3n0sA1 ARG 125 HA 0.14 0.19 1.12 -0.75 4.34 5.03 3n0sA1 ARG 125 HB2 0.08 0.06 -0.16 -0.04 1.90 1.84 3n0sA1 ARG 125 HB3 0.11 -0.07 0.01 -0.04 1.80 1.81 3n0sA1 ARG 125 HG2 0.24 0.16 -0.11 -0.04 1.67 1.92 3n0sA1 ARG 125 HG3 0.16 -0.12 -0.18 -0.04 1.67 1.50 3n0sA1 ARG 125 HD2 0.09 0.05 -0.06 -0.04 3.22 3.26 3n0sA1 ARG 125 HD3 0.12 -0.07 0.02 -0.04 3.22 3.25 3n0sA1 SER 126 H 0.18 0.49 0.37 -0.55 8.46 8.95 3n0sA1 SER 126 HA 0.12 0.17 0.58 -0.75 4.49 4.60 3n0sA1 SER 126 HB2 0.12 -0.10 0.29 -0.04 3.95 4.21 3n0sA1 SER 126 HB3 0.14 0.08 0.28 -0.04 3.93 4.39 3n0sA1 ASN 127 H 0.10 0.12 0.24 -0.55 8.53 8.45 3n0sA1 ASN 127 HA 0.23 0.14 0.36 -0.75 4.76 4.74 3n0sA1 ASN 127 HB2 0.06 -0.04 0.20 -0.04 2.88 3.07 3n0sA1 ASN 127 HB3 0.03 0.05 0.05 -0.04 2.79 2.87 3n0sA1 ASN 127 HD21 0.00 -0.02 0.04 -0.04 7.03 7.01 3n0sA1 ASN 127 HD22 0.01 -0.02 0.05 -0.04 7.74 7.73 3n0sA1 HIS 128 H 0.06 0.00 -0.28 -0.55 8.41 7.65 3n0sA1 HIS 128 HA -0.26 0.14 0.16 -0.75 4.63 3.92 3n0sA1 HIS 128 HB2 -0.08 0.06 -0.08 -0.04 3.26 3.12 3n0sA1 HIS 128 HB3 -0.15 -0.15 -0.32 -0.04 3.20 2.53 3n0sA1 HIS 128 HD2 -0.17 0.17 -0.24 -0.04 6.97 6.68 3n0sA1 HIS 128 HE1 0.09 -0.01 -0.08 -0.04 7.75 7.71 3n0sA1 PRO 129 HA -1.38 0.16 0.33 -0.51 4.44 3.04 3n0sA1 PRO 129 HB2 -0.18 0.07 -0.02 -0.04 2.28 2.12 3n0sA1 PRO 129 HB3 -0.23 0.08 0.07 -0.04 2.02 1.90 3n0sA1 PRO 129 HG2 -0.51 -0.01 -0.05 -0.04 2.03 1.42 3n0sA1 PRO 129 HG3 -0.42 0.02 -0.07 -0.04 2.03 1.51 3n0sA1 PRO 129 HD2 -1.32 0.06 0.13 -0.04 3.68 2.50 3n0sA1 PRO 129 HD3 -0.52 0.25 0.16 -0.04 3.65 3.50 3n0sA1 LEU 130 H 0.15 -0.06 -0.26 -0.55 8.37 7.66 3n0sA1 LEU 130 HA 0.04 0.35 0.98 -0.75 4.35 4.97 3n0sA1 LEU 130 HB2 0.30 0.00 -0.12 -0.04 1.64 1.78 3n0sA1 LEU 130 HB3 0.14 -0.05 -0.07 -0.04 1.64 1.62 3n0sA1 LEU 130 HG 0.14 -0.06 -0.34 -0.04 1.64 1.34 3n0sA1 LEU 130 HD13 0.19 0.02 -0.11 -0.04 0.93 0.99 3n0sA1 LEU 130 HD23 0.10 0.13 -0.28 -0.04 0.89 0.80 3n0sA1 GLY 131 H 0.46 0.00 -0.20 -0.55 8.43 8.15 3n0sA1 GLY 131 HA2 -0.09 0.16 0.71 -0.51 4.01 4.28 3n0sA1 GLY 131 HA3 -0.17 0.01 0.20 -0.51 4.01 3.54 3n0sA1 SER 132 H -0.05 0.21 -0.30 -0.55 8.46 7.77 3n0sA1 SER 132 HA 0.10 -0.03 0.37 -0.75 4.49 4.17 3n0sA1 SER 132 HB2 0.18 -0.02 0.05 -0.04 3.95 4.12 3n0sA1 SER 132 HB3 -0.01 0.27 -0.04 -0.04 3.93 4.11 3n0sA1 PHE 133 H 0.27 0.17 0.29 -0.55 8.34 8.51 3n0sA1 PHE 133 HA 0.08 -0.04 0.79 -0.75 4.62 4.69 3n0sA1 PHE 133 HB2 0.05 -0.01 0.05 -0.04 3.15 3.20 3n0sA1 PHE 133 HB3 0.07 0.09 -0.03 -0.04 3.06 3.15 3n0sA1 PHE 133 HD2 0.01 0.02 -0.05 -0.04 7.28 7.22 3n0sA1 PHE 133 HE2 -0.01 0.04 -0.05 -0.04 7.38 7.32 3n0sA1 PHE 133 HZ -0.03 -0.04 -0.07 -0.04 7.32 7.13 3n0sA1 ALA 134 H 0.26 0.17 0.16 -0.55 8.40 8.43 3n0sA1 ALA 134 HA 0.18 0.29 1.11 -0.75 4.34 5.17 3n0sA1 ALA 134 HB3 0.17 0.02 -0.08 -0.04 1.41 1.48 3n0sA1 ALA 135 H 0.15 0.85 0.42 -0.55 8.40 9.28 3n0sA1 ALA 135 HA 0.39 0.33 1.01 -0.75 4.34 5.31 3n0sA1 ALA 135 HB3 0.15 -0.01 -0.05 -0.04 1.41 1.46 3n0sA1 TRP 136 H 0.44 0.61 0.33 -0.55 7.97 8.81 3n0sA1 TRP 136 HA 0.03 0.16 0.79 -0.75 4.62 4.84 3n0sA1 TRP 136 HB2 -0.03 0.07 -0.14 -0.04 3.23 3.09 3n0sA1 TRP 136 HB3 0.30 -0.04 0.07 -0.04 3.23 3.51 3n0sA1 TRP 136 HD1 0.00 0.09 -0.29 -0.04 7.22 6.99 3n0sA1 TRP 136 HE1 0.07 0.02 -0.06 -0.04 10.20 10.18 3n0sA1 TRP 136 HE3 0.07 -0.11 -0.25 -0.04 7.59 7.26 3n0sA1 TRP 136 HZ2 0.03 -0.03 -0.11 -0.04 7.44 7.29 3n0sA1 TRP 136 HZ3 0.01 0.04 -0.42 -0.04 7.13 6.72 3n0sA1 TRP 136 HH2 0.00 -0.15 -0.33 -0.04 7.19 6.67 3n0sA1 GLY 137 H -0.51 0.21 0.18 -0.55 8.43 7.76 3n0sA1 GLY 137 HA2 -0.99 0.02 0.32 -0.51 4.01 2.85 3n0sA1 GLY 137 HA3 -0.48 0.34 0.77 -0.51 4.01 4.13 3n0sA1 ARG 138 H -0.25 0.77 0.16 -0.55 8.46 8.59 3n0sA1 ARG 138 HA -0.26 -0.02 0.23 -0.75 4.34 3.54 3n0sA1 ARG 138 HB2 -0.23 0.20 0.10 -0.04 1.90 1.93 3n0sA1 ARG 138 HB3 -0.38 -0.06 -0.00 -0.04 1.80 1.31 3n0sA1 ARG 138 HG2 -0.59 -0.08 -0.13 -0.04 1.67 0.83 3n0sA1 ARG 138 HG3 -0.25 -0.07 0.08 -0.04 1.67 1.39 3n0sA1 ARG 138 HD2 -0.14 -0.03 0.12 -0.04 3.22 3.12 3n0sA1 ARG 138 HD3 -0.21 0.16 0.07 -0.04 3.22 3.20 3n0sA1 HIS 139 H -0.14 0.19 -0.20 -0.55 8.41 7.72 3n0sA1 HIS 139 HA -0.03 0.13 0.78 -0.75 4.63 4.76 3n0sA1 HIS 139 HB2 -0.00 0.05 -0.06 -0.04 3.26 3.21 3n0sA1 HIS 139 HB3 -0.01 -0.06 0.08 -0.04 3.20 3.17 3n0sA1 HIS 139 HD2 -0.00 0.07 -0.05 -0.04 6.97 6.94 3n0sA1 HIS 139 HE1 -0.02 -0.02 -0.04 -0.04 7.75 7.64 3n0sA1 ALA 140 H -0.06 0.65 -0.53 -0.55 8.40 7.92 3n0sA1 ALA 140 HA 0.08 0.01 0.06 -0.75 4.34 3.73 3n0sA1 ALA 140 HB3 -0.01 0.00 -0.15 -0.04 1.41 1.21 3n0sA1 GLU 141 H -0.00 0.19 -0.27 -0.55 8.60 7.97 3n0sA1 GLU 141 HA 0.02 0.10 0.30 -0.75 4.29 3.95 3n0sA1 GLU 141 HB2 -0.00 0.02 0.04 -0.04 2.09 2.11 3n0sA1 GLU 141 HB3 0.01 0.00 -0.04 -0.04 1.99 1.92 3n0sA1 GLU 141 HG2 -0.01 0.00 -0.02 -0.04 2.34 2.27 3n0sA1 GLU 141 HG3 -0.00 0.02 -0.06 -0.04 2.34 2.26 3n0sA1 GLU 142 H 0.05 0.11 -0.22 -0.55 8.60 7.99 3n0sA1 GLU 142 HA 0.02 0.05 0.36 -0.75 4.29 3.96 3n0sA1 GLU 142 HB2 0.06 -0.03 0.05 -0.04 2.09 2.13 3n0sA1 GLU 142 HB3 0.11 0.03 0.06 -0.04 1.99 2.15 3n0sA1 GLU 142 HG2 -0.00 0.05 -0.47 -0.04 2.34 1.88 3n0sA1 GLU 142 HG3 0.01 -0.02 -0.00 -0.04 2.34 2.29 3n0sA1 ILE 143 H 0.05 0.40 -0.47 -0.55 8.25 7.68 3n0sA1 ILE 143 HA -0.01 0.05 0.24 -0.75 4.18 3.71 3n0sA1 ILE 143 HB 0.05 0.12 -0.04 -0.04 1.89 1.98 3n0sA1 ILE 143 HG12 -0.02 -0.04 -0.18 -0.04 1.49 1.22 3n0sA1 ILE 143 HG13 0.06 0.06 -0.12 -0.04 1.21 1.17 3n0sA1 ILE 143 HG23 -0.03 -0.02 -0.22 -0.04 0.93 0.62 3n0sA1 ILE 143 HD13 0.03 -0.02 -0.22 -0.04 0.88 0.63 3n0sA1 THR 144 H 0.04 0.28 -0.28 -0.55 8.28 7.77 3n0sA1 THR 144 HA 0.06 0.11 0.48 -0.75 4.39 4.29 3n0sA1 THR 144 HB 0.11 -0.13 -0.05 -0.04 4.32 4.21 3n0sA1 THR 144 HG23 0.12 0.02 -0.18 -0.04 1.22 1.14 3n0sA1 VAL 145 H 0.03 0.27 -0.35 -0.55 8.24 7.64 3n0sA1 VAL 145 HA 0.04 0.01 0.66 -0.75 4.13 4.09 3n0sA1 VAL 145 HB 0.02 0.14 0.07 -0.04 2.12 2.31 3n0sA1 VAL 145 HG13 0.01 0.03 -0.10 -0.04 0.97 0.87 3n0sA1 VAL 145 HG23 0.02 -0.03 -0.03 -0.04 0.95 0.87 3n0sA1 ASN 146 H 0.03 0.07 0.17 -0.55 8.53 8.26 3n0sA1 ASN 146 HA 0.01 -0.01 0.29 -0.75 4.76 4.29 3n0sA1 ASN 146 HB2 0.00 0.28 -0.19 -0.04 2.88 2.94 3n0sA1 ASN 146 HB3 0.00 -0.03 0.16 -0.04 2.79 2.88 3n0sA1 ASN 146 HD21 0.00 -0.04 -0.07 -0.04 7.03 6.89 3n0sA1 ASN 146 HD22 0.00 0.08 -0.12 -0.04 7.74 7.66 3n0sA1 GLN 147 H 0.03 -0.04 -0.08 -0.55 8.47 7.84 3n0sA1 GLN 147 HA 0.01 0.36 0.67 -0.75 4.36 4.65 3n0sA1 GLN 147 HB2 0.06 0.01 0.07 -0.04 2.15 2.25 3n0sA1 GLN 147 HB3 0.08 -0.19 0.09 -0.04 2.02 1.96 3n0sA1 GLN 147 HG2 0.03 0.16 -0.07 -0.04 2.40 2.48 3n0sA1 GLN 147 HG3 0.01 0.06 0.21 -0.04 2.39 2.63 3n0sA1 GLN 147 HE21 0.16 0.38 0.10 -0.04 6.97 7.58 3n0sA1 GLN 147 HE22 -0.00 0.49 0.20 -0.04 7.69 8.33 3n0sA1 SER 148 H 0.01 0.30 0.22 -0.55 8.46 8.44 3n0sA1 SER 148 HA -0.01 -0.00 0.54 -0.75 4.49 4.26 3n0sA1 SER 148 HB2 -0.00 -0.13 0.05 -0.04 3.95 3.83 3n0sA1 SER 148 HB3 -0.00 0.00 0.12 -0.04 3.93 4.01 3n0sA1 LEU 149 H -0.08 0.05 0.10 -0.55 8.37 7.89 3n0sA1 LEU 149 HA -0.29 0.05 0.28 -0.75 4.35 3.63 3n0sA1 LEU 149 HB2 -0.22 -0.01 0.12 -0.04 1.64 1.48 3n0sA1 LEU 149 HB3 -0.27 -0.06 0.04 -0.04 1.64 1.30 3n0sA1 LEU 149 HG -1.58 0.00 -0.16 -0.04 1.64 -0.14 3n0sA1 LEU 149 HD13 -0.54 0.00 -0.05 -0.04 0.93 0.30 3n0sA1 LEU 149 HD23 -0.23 0.01 -0.10 -0.04 0.89 0.52 3n0sA1 SER 150 H -0.02 -0.03 -0.08 -0.55 8.46 7.77 3n0sA1 SER 150 HA 0.28 0.31 0.54 -0.75 4.49 4.86 3n0sA1 SER 150 HB2 0.06 -0.05 0.12 -0.04 3.95 4.04 3n0sA1 SER 150 HB3 0.10 0.09 0.17 -0.04 3.93 4.25 3n0sA1 SER 152 HA -0.17 0.17 0.14 -0.75 4.49 3.87 3n0sA1 SER 152 HB2 -0.63 -0.00 0.00 -0.04 3.95 3.28 3n0sA1 SER 152 HB3 -0.60 0.09 0.00 -0.04 3.93 3.39 3n0sA1 LEU 153 H 0.15 0.19 0.07 -0.55 8.37 8.23 3n0sA1 LEU 153 HA -0.02 0.14 0.69 -0.75 4.35 4.42 3n0sA1 LEU 153 HB2 -0.62 0.02 0.04 -0.04 1.64 1.03 3n0sA1 LEU 153 HB3 -0.30 -0.06 0.10 -0.04 1.64 1.34 3n0sA1 LEU 153 HG -0.18 0.00 -0.06 -0.04 1.64 1.36 3n0sA1 LEU 153 HD13 -0.89 -0.00 0.00 -0.04 0.93 0.00 3n0sA1 LEU 153 HD23 0.07 0.04 -0.17 -0.04 0.89 0.79 3n0sA1 GLY 154 H 0.01 0.20 -0.44 -0.55 8.43 7.65 3n0sA1 GLY 154 HA2 -0.01 0.21 0.50 -0.51 4.01 4.21 3n0sA1 GLY 154 HA3 0.02 0.01 0.21 -0.51 4.01 3.74 3n0sA1 GLU 155 H -0.02 0.18 0.08 -0.55 8.60 8.29 3n0sA1 GLU 155 HA -0.07 0.08 0.21 -0.75 4.29 3.76 3n0sA1 GLU 155 HB2 -0.03 -0.00 0.05 -0.04 2.09 2.07 3n0sA1 GLU 155 HB3 -0.04 0.04 0.08 -0.04 1.99 2.03 3n0sA1 GLU 155 HG2 -0.04 -0.03 0.03 -0.04 2.34 2.25 3n0sA1 GLU 155 HG3 -0.04 0.04 0.01 -0.04 2.34 2.31 3n0sA1 GLU 156 H -0.02 0.01 -0.44 -0.55 8.60 7.61 3n0sA1 GLU 156 HA -0.03 0.25 0.87 -0.75 4.29 4.63 3n0sA1 GLU 156 HB2 -0.01 -0.05 0.13 -0.04 2.09 2.13 3n0sA1 GLU 156 HB3 -0.01 0.13 0.24 -0.04 1.99 2.30 3n0sA1 GLU 156 HG2 -0.02 0.09 -0.22 -0.04 2.34 2.16 3n0sA1 GLU 156 HG3 -0.01 -0.06 -0.08 -0.04 2.34 2.15 3n0sA1 SER 157 H -0.05 0.25 -0.21 -0.55 8.46 7.90 3n0sA1 SER 157 HA -0.03 0.25 0.91 -0.75 4.49 4.87 3n0sA1 SER 157 HB2 -0.03 0.18 0.23 -0.04 3.95 4.29 3n0sA1 SER 157 HB3 -0.03 -0.09 -0.19 -0.04 3.93 3.58 3n0sA1 PRO 158 HA -0.16 0.22 0.47 -0.51 4.44 4.47 3n0sA1 PRO 158 HB2 -1.21 -0.04 -0.02 -0.04 2.28 0.96 3n0sA1 PRO 158 HB3 -0.33 0.02 -0.02 -0.04 2.02 1.65 3n0sA1 PRO 158 HG2 0.04 -0.05 0.07 -0.04 2.03 2.05 3n0sA1 PRO 158 HG3 -0.04 0.26 0.10 -0.04 2.03 2.30 3n0sA1 PRO 158 HD2 -0.06 0.17 0.24 -0.04 3.68 3.98 3n0sA1 PRO 158 HD3 -0.01 0.15 0.18 -0.04 3.65 3.93 3n0sA1 LEU 159 H -0.30 0.15 -0.44 -0.55 8.37 7.23 3n0sA1 LEU 159 HA -0.19 0.04 0.27 -0.75 4.35 3.71 3n0sA1 LEU 159 HB2 -0.11 0.12 -0.04 -0.04 1.64 1.57 3n0sA1 LEU 159 HB3 -0.08 -0.02 0.01 -0.04 1.64 1.50 3n0sA1 LEU 159 HG -0.19 0.02 -0.04 -0.04 1.64 1.39 3n0sA1 LEU 159 HD13 -0.03 0.06 -0.04 -0.04 0.93 0.87 3n0sA1 LEU 159 HD23 -0.04 -0.02 -0.14 -0.04 0.89 0.65 3n0sA1 ARG 160 H -0.10 0.30 -0.19 -0.55 8.46 7.92 3n0sA1 ARG 160 HA -0.07 0.01 0.44 -0.75 4.34 3.97 3n0sA1 ARG 160 HB2 -0.09 -0.04 0.08 -0.04 1.90 1.81 3n0sA1 ARG 160 HB3 -0.06 0.13 0.08 -0.04 1.80 1.90 3n0sA1 ARG 160 HG2 -0.05 0.33 0.15 -0.04 1.67 2.06 3n0sA1 ARG 160 HG3 -0.03 -0.02 -0.18 -0.04 1.67 1.40 3n0sA1 ARG 160 HD2 -0.06 -0.11 0.11 -0.04 3.22 3.13 3n0sA1 ARG 160 HD3 -0.14 -0.04 0.03 -0.04 3.22 3.04 3n0sA1 LYS 161 H -0.07 0.38 -0.18 -0.55 8.42 7.99 3n0sA1 LYS 161 HA -0.03 0.04 0.38 -0.75 4.32 3.95 3n0sA1 LYS 161 HB2 -0.07 0.11 0.09 -0.04 1.87 1.96 3n0sA1 LYS 161 HB3 -0.05 -0.05 -0.08 -0.04 1.79 1.57 3n0sA1 LYS 161 HG2 -0.03 0.03 -0.07 -0.04 1.46 1.35 3n0sA1 LYS 161 HG3 -0.03 -0.08 -0.06 -0.04 1.46 1.25 3n0sA1 LYS 161 HD2 -0.05 0.05 -0.23 -0.04 1.69 1.42 3n0sA1 LYS 161 HD3 -0.04 0.19 -0.04 -0.04 1.68 1.75 3n0sA1 LYS 161 HE2 -0.01 0.18 -0.08 -0.04 2.99 3.04 3n0sA1 LYS 161 HE3 -0.02 -0.12 -0.07 -0.04 2.99 2.74 3n0sA1 ILE 162 H -0.06 0.40 -0.37 -0.55 8.25 7.67 3n0sA1 ILE 162 HA -0.04 0.08 0.42 -0.75 4.18 3.89 3n0sA1 ILE 162 HB -0.05 0.10 0.09 -0.04 1.89 1.99 3n0sA1 ILE 162 HG12 -0.02 -0.02 -0.13 -0.04 1.49 1.28 3n0sA1 ILE 162 HG13 -0.08 0.13 -0.07 -0.04 1.21 1.15 3n0sA1 ILE 162 HG23 -0.02 -0.02 -0.23 -0.04 0.93 0.62 3n0sA1 ILE 162 HD13 -0.08 -0.03 -0.15 -0.04 0.88 0.58 3n0sA1 TYR 163 H 0.09 0.48 -0.12 -0.55 8.29 8.20 3n0sA1 TYR 163 HA -0.07 -0.07 0.43 -0.75 4.56 4.09 3n0sA1 TYR 163 HB2 -0.07 0.03 0.12 -0.04 3.06 3.10 3n0sA1 TYR 163 HB3 -0.06 0.19 0.20 -0.04 2.98 3.27 3n0sA1 TYR 163 HD2 -0.05 0.03 -0.16 -0.04 7.15 6.93 3n0sA1 TYR 163 HE2 -0.03 0.00 -0.01 -0.04 6.85 6.77 3n0sA1 ASP 164 H 0.10 0.60 -0.15 -0.55 8.40 8.40 3n0sA1 ASP 164 HA 0.04 0.00 0.36 -0.75 4.63 4.28 3n0sA1 ASP 164 HB2 -0.01 0.09 0.08 -0.04 2.71 2.83 3n0sA1 ASP 164 HB3 -0.01 -0.04 0.01 -0.04 2.70 2.61 3n0sA1 LEU 165 H -0.06 0.29 -0.52 -0.55 8.37 7.54 3n0sA1 LEU 165 HA -0.10 0.07 0.64 -0.75 4.35 4.20 3n0sA1 LEU 165 HB2 -0.09 0.07 0.15 -0.04 1.64 1.73 3n0sA1 LEU 165 HB3 -0.09 -0.01 0.09 -0.04 1.64 1.59 3n0sA1 LEU 165 HG -0.22 -0.02 -0.06 -0.04 1.64 1.30 3n0sA1 LEU 165 HD13 -0.18 -0.01 -0.10 -0.04 0.93 0.60 3n0sA1 LEU 165 HD23 -0.57 -0.01 0.03 -0.04 0.89 0.29 3n0sA1 ASP 166 H -0.13 0.35 -0.40 -0.55 8.40 7.67 3n0sA1 ASP 166 HA -0.22 -0.07 0.39 -0.75 4.63 3.98 3n0sA1 ASP 166 HB2 -0.12 -0.01 -0.18 -0.04 2.71 2.35 3n0sA1 ASP 166 HB3 -0.09 0.14 0.19 -0.04 2.70 2.90 3n0sA1 GLY 167 H -0.10 0.33 -0.03 -0.55 8.43 8.08 3n0sA1 GLY 167 HA2 0.01 0.29 0.55 -0.51 4.01 4.36 3n0sA1 GLY 167 HA3 -0.01 -0.06 0.27 -0.51 4.01 3.70 3n0sA1 TYR 168 H 0.20 0.81 0.46 -0.55 8.29 9.21 3n0sA1 TYR 168 HA 0.00 0.01 0.97 -0.75 4.56 4.79 3n0sA1 TYR 168 HB2 0.00 0.08 0.14 -0.04 3.06 3.24 3n0sA1 TYR 168 HB3 0.00 -0.01 0.03 -0.04 2.98 2.97 3n0sA1 TYR 168 HD2 0.01 0.08 0.02 -0.04 7.15 7.22 3n0sA1 TYR 168 HE2 0.00 0.02 -0.03 -0.04 6.85 6.81 3n0sA1 ILE 169 H 0.12 0.27 0.24 -0.55 8.25 8.34 3n0sA1 ILE 169 HA 0.08 0.22 1.04 -0.75 4.18 4.77 3n0sA1 ILE 169 HB 0.06 0.03 0.07 -0.04 1.89 2.01 3n0sA1 ILE 169 HG12 0.07 0.01 -0.08 -0.04 1.49 1.45 3n0sA1 ILE 169 HG13 0.02 -0.08 -0.27 -0.04 1.21 0.84 3n0sA1 ILE 169 HG23 0.09 -0.01 -0.25 -0.04 0.93 0.72 3n0sA1 ILE 169 HD13 -0.00 -0.00 -0.09 -0.04 0.88 0.74 3n0sA1 LEU 170 H 0.04 0.68 0.32 -0.55 8.37 8.87 3n0sA1 LEU 170 HA 0.02 0.40 1.08 -0.75 4.35 5.10 3n0sA1 LEU 170 HB2 -0.00 0.02 -0.05 -0.04 1.64 1.56 3n0sA1 LEU 170 HB3 -0.02 -0.04 0.10 -0.04 1.64 1.64 3n0sA1 LEU 170 HG -0.03 -0.08 -0.33 -0.04 1.64 1.16 3n0sA1 LEU 170 HD13 -0.03 0.06 -0.10 -0.04 0.93 0.83 3n0sA1 LEU 170 HD23 -0.06 -0.02 -0.11 -0.04 0.89 0.66 3n0sA1 LEU 171 H -0.02 0.68 0.31 -0.55 8.37 8.80 3n0sA1 LEU 171 HA 0.03 0.16 1.00 -0.75 4.35 4.79 3n0sA1 LEU 171 HB2 -0.10 -0.02 0.17 -0.04 1.64 1.64 3n0sA1 LEU 171 HB3 -0.09 0.03 -0.04 -0.04 1.64 1.49 3n0sA1 LEU 171 HG -0.11 0.04 -0.18 -0.04 1.64 1.36 3n0sA1 LEU 171 HD13 -0.44 -0.00 -0.27 -0.04 0.93 0.17 3n0sA1 LEU 171 HD23 -0.04 -0.01 -0.25 -0.04 0.89 0.56 3n0sA1 ILE 172 H -0.01 0.62 0.27 -0.55 8.25 8.58 3n0sA1 ILE 172 HA -0.03 0.22 0.93 -0.75 4.18 4.55 3n0sA1 ILE 172 HB -0.04 -0.09 0.17 -0.04 1.89 1.89 3n0sA1 ILE 172 HG12 -0.04 0.09 -0.19 -0.04 1.49 1.31 3n0sA1 ILE 172 HG13 -0.04 -0.03 -0.54 -0.04 1.21 0.56 3n0sA1 ILE 172 HG23 -0.04 -0.00 -0.14 -0.04 0.93 0.70 3n0sA1 ILE 172 HD13 -0.07 -0.01 -0.15 -0.04 0.88 0.61 3n0sA1 GLY 173 H -0.03 0.62 -0.01 -0.55 8.43 8.47 3n0sA1 GLY 173 HA2 -0.02 0.06 0.38 -0.51 4.01 3.92 3n0sA1 GLY 173 HA3 -0.02 -0.05 0.45 -0.51 4.01 3.88 3n0sA1 VAL 174 H -0.04 0.26 -0.28 -0.55 8.24 7.63 3n0sA1 VAL 174 HA -0.02 0.14 0.69 -0.75 4.13 4.19 3n0sA1 VAL 174 HB -0.02 -0.09 0.03 -0.04 2.12 2.00 3n0sA1 VAL 174 HG13 -0.00 0.02 -0.29 -0.04 0.97 0.65 3n0sA1 VAL 174 HG23 -0.02 0.00 -0.31 -0.04 0.95 0.59 3n0sA1 GLY 175 H -0.03 0.07 0.05 -0.55 8.43 7.98 3n0sA1 GLY 175 HA2 -0.11 0.34 0.71 -0.51 4.01 4.43 3n0sA1 GLY 175 HA3 0.00 -0.01 0.30 -0.51 4.01 3.79 3n0sA1 TYR 176 H 0.18 0.21 0.11 -0.55 8.29 8.24 3n0sA1 TYR 176 HA 0.00 0.14 0.27 -0.75 4.56 4.22 3n0sA1 TYR 176 HB2 0.02 -0.06 0.04 -0.04 3.06 3.02 3n0sA1 TYR 176 HB3 0.03 0.11 -0.13 -0.04 2.98 2.95 3n0sA1 TYR 176 HD2 -0.02 -0.04 0.02 -0.04 7.15 7.07 3n0sA1 TYR 176 HE2 0.02 0.06 -0.08 -0.04 6.85 6.80 3n0sA1 ASP 177 H 0.09 0.04 -0.34 -0.55 8.40 7.64 3n0sA1 ASP 177 HA 0.10 0.20 0.44 -0.75 4.63 4.61 3n0sA1 ASP 177 HB2 -0.04 0.00 0.00 -0.04 2.71 2.63 3n0sA1 ASP 177 HB3 0.02 -0.02 -0.01 -0.04 2.70 2.64 3n0sA1 SER 178 H -0.02 0.41 -0.45 -0.55 8.46 7.86 3n0sA1 SER 178 HA -0.05 0.18 0.76 -0.75 4.49 4.62 3n0sA1 SER 178 HB2 -0.10 0.09 -0.07 -0.04 3.95 3.84 3n0sA1 SER 178 HB3 -0.06 0.01 0.10 -0.04 3.93 3.94 3n0sA1 ASN 179 H 0.03 0.53 -0.35 -0.55 8.53 8.19 3n0sA1 ASN 179 HA -0.45 0.08 0.35 -0.75 4.76 3.99 3n0sA1 ASN 179 HB2 -0.07 -0.01 0.06 -0.04 2.88 2.82 3n0sA1 ASN 179 HB3 0.05 0.06 0.22 -0.04 2.79 3.08 3n0sA1 ASN 179 HD21 0.01 0.04 -0.09 -0.04 7.03 6.95 3n0sA1 ASN 179 HD22 0.14 0.02 -0.04 -0.04 7.74 7.82 3n0sA1 THR 180 H -0.39 0.38 0.23 -0.55 8.28 7.96 3n0sA1 THR 180 HA 0.10 0.06 0.22 -0.75 4.39 4.02 3n0sA1 THR 180 HB 0.32 -0.01 0.06 -0.04 4.32 4.64 3n0sA1 THR 180 HG23 0.18 -0.00 -0.06 -0.04 1.22 1.30 3n0sA1 SER 181 H 0.05 0.12 -0.27 -0.55 8.46 7.82 3n0sA1 SER 181 HA -0.01 0.06 0.22 -0.75 4.49 4.01 3n0sA1 SER 181 HB2 -0.01 0.02 -0.03 -0.04 3.95 3.89 3n0sA1 SER 181 HB3 -0.02 0.04 -0.03 -0.04 3.93 3.88 3n0sA1 VAL 182 H -0.20 0.39 -0.37 -0.55 8.24 7.51 3n0sA1 VAL 182 HA -0.24 0.05 0.48 -0.75 4.13 3.67 3n0sA1 VAL 182 HB -1.74 0.08 -0.02 -0.04 2.12 0.40 3n0sA1 VAL 182 HG13 -0.47 -0.01 0.02 -0.04 0.97 0.46 3n0sA1 VAL 182 HG23 -0.27 0.02 -0.02 -0.04 0.95 0.63 3n0sA1 ALA 183 H -0.08 0.66 -0.17 -0.55 8.40 8.26 3n0sA1 ALA 183 HA 0.15 -0.02 0.49 -0.75 4.34 4.21 3n0sA1 ALA 183 HB3 -0.28 0.01 0.09 -0.04 1.41 1.20 3n0sA1 LEU 184 H -0.09 0.37 -0.28 -0.55 8.37 7.82 3n0sA1 LEU 184 HA -0.05 0.09 0.45 -0.75 4.35 4.08 3n0sA1 LEU 184 HB2 -0.08 -0.00 0.07 -0.04 1.64 1.58 3n0sA1 LEU 184 HB3 -0.08 0.11 0.08 -0.04 1.64 1.71 3n0sA1 LEU 184 HG -0.16 -0.02 -0.14 -0.04 1.64 1.28 3n0sA1 LEU 184 HD13 -0.11 0.00 -0.08 -0.04 0.93 0.70 3n0sA1 LEU 184 HD23 -0.22 -0.01 -0.17 -0.04 0.89 0.45 3n0sA1 SER 185 H -0.07 0.24 -0.25 -0.55 8.46 7.83 3n0sA1 SER 185 HA 0.01 0.05 0.42 -0.75 4.49 4.21 3n0sA1 SER 185 HB2 0.05 0.16 0.10 -0.04 3.95 4.23 3n0sA1 SER 185 HB3 0.20 -0.02 -0.34 -0.04 3.93 3.73 3n0sA1 GLU 186 H -0.01 0.38 -0.19 -0.55 8.60 8.23 3n0sA1 GLU 186 HA -0.61 0.04 0.29 -0.75 4.29 3.25 3n0sA1 GLU 186 HB2 0.12 0.20 0.14 -0.04 2.09 2.51 3n0sA1 GLU 186 HB3 -0.05 -0.05 -0.08 -0.04 1.99 1.77 3n0sA1 GLU 186 HG2 -0.39 0.01 -0.05 -0.04 2.34 1.87 3n0sA1 GLU 186 HG3 0.19 0.09 -0.02 -0.04 2.34 2.56 3n0sA1 VAL 187 H 0.02 0.48 -0.22 -0.55 8.24 7.97 3n0sA1 VAL 187 HA 0.01 0.03 0.41 -0.75 4.13 3.83 3n0sA1 VAL 187 HB 0.00 0.13 0.13 -0.04 2.12 2.35 3n0sA1 VAL 187 HG13 0.00 -0.04 -0.21 -0.04 0.97 0.68 3n0sA1 VAL 187 HG23 0.18 0.03 -0.12 -0.04 0.95 1.00 3n0sA1 ARG 188 H -0.03 0.56 -0.09 -0.55 8.46 8.34 3n0sA1 ARG 188 HA -0.03 0.02 0.44 -0.75 4.34 4.01 3n0sA1 ARG 188 HB2 -0.03 0.09 0.12 -0.04 1.90 2.03 3n0sA1 ARG 188 HB3 -0.03 -0.03 -0.01 -0.04 1.80 1.69 3n0sA1 ARG 188 HG2 -0.08 -0.05 0.02 -0.04 1.67 1.52 3n0sA1 ARG 188 HG3 -0.08 0.01 0.04 -0.04 1.67 1.60 3n0sA1 ARG 188 HD2 -0.14 0.03 -0.12 -0.04 3.22 2.95 3n0sA1 ARG 188 HD3 -0.12 -0.02 -0.04 -0.04 3.22 3.00 3n0sA1 SER 189 H -0.03 0.39 -0.23 -0.55 8.46 8.05 3n0sA1 SER 189 HA 0.02 0.09 0.66 -0.75 4.49 4.51 3n0sA1 SER 189 HB2 0.10 0.01 -0.05 -0.04 3.95 3.97 3n0sA1 SER 189 HB3 0.12 0.04 0.11 -0.04 3.93 4.16 3n0sA1 GLY 190 H -0.06 0.17 -0.42 -0.55 8.43 7.58 3n0sA1 GLY 190 HA2 -0.05 0.01 0.31 -0.51 4.01 3.78 3n0sA1 GLY 190 HA3 -0.03 0.01 0.43 -0.51 4.01 3.91 3n0sA1 ALA 191 H -0.19 0.33 0.01 -0.55 8.40 8.00 3n0sA1 ALA 191 HA -0.05 0.20 0.51 -0.75 4.34 4.24 3n0sA1 ALA 191 HB3 -0.28 -0.00 -0.01 -0.04 1.41 1.08 3n0sA1 CYS 192 H -0.11 0.12 -0.19 -0.55 8.50 7.77 3n0sA1 CYS 192 HA -0.05 0.20 1.04 -0.75 4.58 5.01 3n0sA1 CYS 192 HB2 -0.07 -0.08 -0.10 -0.04 2.97 2.67 3n0sA1 CYS 192 HB3 -0.11 0.26 -0.10 -0.04 2.97 2.98 3n0sA1 GLU 193 H -0.06 0.09 0.10 -0.55 8.60 8.18 3n0sA1 GLU 193 HA -0.05 0.04 0.44 -0.75 4.29 3.96 3n0sA1 GLU 193 HB2 -0.04 -0.03 0.11 -0.04 2.09 2.08 3n0sA1 GLU 193 HB3 -0.08 0.03 0.06 -0.04 1.99 1.96 3n0sA1 GLU 193 HG2 -0.06 0.16 0.08 -0.04 2.34 2.48 3n0sA1 GLU 193 HG3 -0.04 -0.05 0.07 -0.04 2.34 2.28 3n0sA1 LEU 194 H -0.06 0.07 0.17 -0.55 8.37 8.00 3n0sA1 LEU 194 HA -0.12 0.32 0.79 -0.75 4.35 4.59 3n0sA1 LEU 194 HB2 -0.04 -0.08 0.07 -0.04 1.64 1.55 3n0sA1 LEU 194 HB3 -0.05 -0.02 0.03 -0.04 1.64 1.56 3n0sA1 LEU 194 HG -0.05 0.04 -0.12 -0.04 1.64 1.47 3n0sA1 LEU 194 HD13 -0.02 -0.02 -0.03 -0.04 0.93 0.81 3n0sA1 LEU 194 HD23 -0.07 0.03 -0.18 -0.04 0.89 0.63 3n0sA1 ILE 195 H -0.11 0.76 0.39 -0.55 8.25 8.74 3n0sA1 ILE 195 HA -0.07 0.14 0.78 -0.75 4.18 4.27 3n0sA1 ILE 195 HB -0.18 0.02 0.01 -0.04 1.89 1.70 3n0sA1 ILE 195 HG12 -0.20 0.13 -0.30 -0.04 1.49 1.08 3n0sA1 ILE 195 HG13 -0.16 -0.12 -0.18 -0.04 1.21 0.71 3n0sA1 ILE 195 HG23 -0.22 0.01 -0.13 -0.04 0.93 0.54 3n0sA1 ILE 195 HD13 -0.35 -0.00 -0.15 -0.04 0.88 0.34 3n0sA1 LYS 196 H -0.00 0.17 0.16 -0.55 8.42 8.20 3n0sA1 LYS 196 HA -0.07 0.19 0.83 -0.75 4.32 4.52 3n0sA1 LYS 196 HB2 0.00 -0.04 0.13 -0.04 1.87 1.93 3n0sA1 LYS 196 HB3 0.01 -0.02 0.15 -0.04 1.79 1.90 3n0sA1 LYS 196 HG2 -0.02 0.08 0.03 -0.04 1.46 1.50 3n0sA1 LYS 196 HG3 -0.01 -0.02 -0.00 -0.04 1.46 1.39 3n0sA1 LYS 196 HD2 0.01 -0.02 -0.00 -0.04 1.69 1.64 3n0sA1 LYS 196 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 3n0sA1 LYS 196 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.93 3n0sA1 LYS 196 HE3 0.01 0.01 -0.02 -0.04 2.99 2.94 3n0sA1 VAL 197 H -0.30 0.71 0.38 -0.55 8.24 8.48 3n0sA1 VAL 197 HA -0.06 0.15 0.95 -0.75 4.13 4.42 3n0sA1 VAL 197 HB -0.33 0.03 0.09 -0.04 2.12 1.87 3n0sA1 VAL 197 HG13 -0.03 -0.01 -0.16 -0.04 0.97 0.73 3n0sA1 VAL 197 HG23 -0.77 -0.01 -0.21 -0.04 0.95 -0.09 3n0sA1 GLY 198 H -0.15 0.12 0.27 -0.55 8.43 8.13 3n0sA1 GLY 198 HA2 -0.54 0.31 0.82 -0.51 4.01 4.09 3n0sA1 GLY 198 HA3 -0.30 -0.02 0.39 -0.51 4.01 3.56 3n0sA1 ALA 199 H -0.97 0.56 0.37 -0.55 8.40 7.82 3n0sA1 ALA 199 HA -0.74 0.38 0.56 -0.75 4.34 3.79 3n0sA1 ALA 199 HB3 -0.08 0.01 -0.13 -0.04 1.41 1.16 3n0sA1 PRO 200 HA -0.00 0.23 1.00 -0.51 4.44 5.15 3n0sA1 PRO 200 HB2 0.17 -0.05 -0.13 -0.04 2.28 2.24 3n0sA1 PRO 200 HB3 0.42 0.07 -0.03 -0.04 2.02 2.43 3n0sA1 PRO 200 HG2 0.16 -0.02 0.04 -0.04 2.03 2.18 3n0sA1 PRO 200 HG3 0.30 0.12 -0.12 -0.04 2.03 2.30 3n0sA1 PRO 200 HD2 0.04 0.06 0.27 -0.04 3.68 4.01 3n0sA1 PRO 200 HD3 0.14 0.36 0.26 -0.04 3.65 4.37 3n0sA1 ILE 201 H -0.01 0.58 0.44 -0.55 8.25 8.72 3n0sA1 ILE 201 HA 0.07 0.20 1.01 -0.75 4.18 4.70 3n0sA1 ILE 201 HB -0.00 -0.02 0.15 -0.04 1.89 1.98 3n0sA1 ILE 201 HG12 -0.06 0.04 0.02 -0.04 1.49 1.45 3n0sA1 ILE 201 HG13 -0.01 -0.07 -0.26 -0.04 1.21 0.82 3n0sA1 ILE 201 HG23 -0.14 0.02 -0.16 -0.04 0.93 0.61 3n0sA1 ILE 201 HD13 -0.06 -0.00 -0.07 -0.04 0.88 0.70 3n0sA1 ILE 202 H 0.06 0.26 0.14 -0.55 8.25 8.16 3n0sA1 ILE 202 HA 0.04 0.21 0.71 -0.75 4.18 4.39 3n0sA1 ILE 202 HB 0.05 0.03 0.19 -0.04 1.89 2.13 3n0sA1 ILE 202 HG12 0.06 0.06 -0.19 -0.04 1.49 1.37 3n0sA1 ILE 202 HG13 0.04 0.01 -0.09 -0.04 1.21 1.13 3n0sA1 ILE 202 HG23 0.03 -0.04 -0.26 -0.04 0.93 0.63 3n0sA1 ILE 202 HD13 0.04 0.02 -0.22 -0.04 0.88 0.68 3n0sA1 GLU 203 H 0.03 0.69 0.23 -0.55 8.60 9.01 3n0sA1 GLU 203 HA 0.02 0.15 1.00 -0.75 4.29 4.70 3n0sA1 GLU 203 HB2 0.02 0.06 0.09 -0.04 2.09 2.22 3n0sA1 GLU 203 HB3 0.01 -0.02 0.01 -0.04 1.99 1.95 3n0sA1 GLU 203 HG2 0.00 0.08 -0.13 -0.04 2.34 2.25 3n0sA1 GLU 203 HG3 -0.00 0.02 -0.12 -0.04 2.34 2.19 3n0sA1 ASN 204 H 0.01 0.18 0.15 -0.55 8.53 8.33 3n0sA1 ASN 204 HA 0.01 0.04 0.32 -0.75 4.76 4.37 3n0sA1 ASN 204 HB2 0.02 0.00 -0.27 -0.04 2.88 2.59 3n0sA1 ASN 204 HB3 0.02 0.04 0.24 -0.04 2.79 3.04 3n0sA1 ASN 204 HD21 0.01 0.01 0.03 -0.04 7.03 7.03 3n0sA1 ASN 204 HD22 0.01 -0.01 -0.02 -0.04 7.74 7.68 3n0sA1 GLY 205 H 0.02 0.06 -0.54 -0.55 8.43 7.42 3n0sA1 GLY 205 HA2 0.02 -0.01 0.21 -0.51 4.01 3.72 3n0sA1 GLY 205 HA3 0.02 0.13 0.67 -0.51 4.01 4.32 3n0sA1 GLU 206 H 0.03 0.65 -0.22 -0.55 8.60 8.51 3n0sA1 GLU 206 HA 0.03 0.16 0.92 -0.75 4.29 4.65 3n0sA1 GLU 206 HB2 0.03 0.03 -0.03 -0.04 2.09 2.09 3n0sA1 GLU 206 HB3 0.03 0.02 -0.02 -0.04 1.99 1.98 3n0sA1 GLU 206 HG2 0.02 0.04 -0.26 -0.04 2.34 2.09 3n0sA1 GLU 206 HG3 0.02 -0.04 -0.06 -0.04 2.34 2.23 3n0sA1 ARG 207 H 0.04 0.14 0.17 -0.55 8.46 8.26 3n0sA1 ARG 207 HA 0.06 0.24 0.70 -0.75 4.34 4.58 3n0sA1 ARG 207 HB2 0.06 -0.04 0.09 -0.04 1.90 1.97 3n0sA1 ARG 207 HB3 0.06 -0.04 0.20 -0.04 1.80 1.99 3n0sA1 ARG 207 HG2 0.13 -0.01 -0.52 -0.04 1.67 1.22 3n0sA1 ARG 207 HG3 0.11 -0.01 -0.09 -0.04 1.67 1.64 3n0sA1 ARG 207 HD2 0.08 -0.08 -0.03 -0.04 3.22 3.14 3n0sA1 ARG 207 HD3 0.09 -0.03 -0.05 -0.04 3.22 3.18 3n0sA1 VAL 208 H 0.06 0.61 0.47 -0.55 8.24 8.83 3n0sA1 VAL 208 HA 0.11 0.15 0.96 -0.75 4.13 4.59 3n0sA1 VAL 208 HB 0.03 -0.08 0.07 -0.04 2.12 2.10 3n0sA1 VAL 208 HG13 0.07 0.02 -0.14 -0.04 0.97 0.88 3n0sA1 VAL 208 HG23 0.04 0.02 -0.08 -0.04 0.95 0.90 3n0sA1 TRP 209 H 0.29 0.15 0.16 -0.55 7.97 8.03 3n0sA1 TRP 209 HA 0.05 0.17 0.84 -0.75 4.62 4.92 3n0sA1 TRP 209 HB2 0.03 0.22 0.09 -0.04 3.23 3.52 3n0sA1 TRP 209 HB3 0.02 -0.09 0.15 -0.04 3.23 3.27 3n0sA1 TRP 209 HD1 0.01 -0.08 -0.28 -0.04 7.22 6.82 3n0sA1 TRP 209 HE1 -0.04 -0.07 -0.16 -0.04 10.20 9.89 3n0sA1 TRP 209 HE3 0.04 0.10 -0.08 -0.04 7.59 7.60 3n0sA1 TRP 209 HZ2 -0.10 -0.15 -0.11 -0.04 7.44 7.03 3n0sA1 TRP 209 HZ3 0.05 0.17 -0.10 -0.04 7.13 7.21 3n0sA1 TRP 209 HH2 -0.03 0.07 -0.54 -0.04 7.19 6.66 3n0sA1 LYS 210 H -0.67 0.80 0.38 -0.55 8.42 8.37 3n0sA1 LYS 210 HA -0.05 0.09 0.71 -0.75 4.32 4.32 3n0sA1 LYS 210 HB2 -0.12 0.02 0.02 -0.04 1.87 1.75 3n0sA1 LYS 210 HB3 -0.11 -0.02 0.03 -0.04 1.79 1.66 3n0sA1 LYS 210 HG2 -0.08 -0.03 -0.07 -0.04 1.46 1.23 3n0sA1 LYS 210 HG3 0.01 0.04 0.02 -0.04 1.46 1.49 3n0sA1 LYS 210 HD2 -0.01 0.02 -0.08 -0.04 1.69 1.58 3n0sA1 LYS 210 HD3 -0.04 -0.02 -0.07 -0.04 1.68 1.51 3n0sA1 LYS 210 HE2 -0.04 -0.02 -0.02 -0.04 2.99 2.87 3n0sA1 LYS 210 HE3 -0.00 0.02 0.02 -0.04 2.99 2.98 3n0sA1 GLU 211 H 0.03 0.14 0.22 -0.55 8.60 8.44 3n0sA1 GLU 211 HA -0.14 0.31 1.12 -0.75 4.29 4.83 3n0sA1 GLU 211 HB2 0.05 -0.06 0.14 -0.04 2.09 2.18 3n0sA1 GLU 211 HB3 0.01 0.01 0.03 -0.04 1.99 2.01 3n0sA1 GLU 211 HG2 0.09 0.04 -0.05 -0.04 2.34 2.38 3n0sA1 GLU 211 HG3 0.18 -0.02 -0.20 -0.04 2.34 2.26 3n0sA1 PHE 212 H -0.34 0.79 0.39 -0.55 8.34 8.62 3n0sA1 PHE 212 HA -0.02 0.05 0.49 -0.75 4.62 4.40 3n0sA1 PHE 212 HB2 -0.01 -0.11 0.02 -0.04 3.15 3.01 3n0sA1 PHE 212 HB3 -0.05 0.12 -0.16 -0.04 3.06 2.93 3n0sA1 PHE 212 HD2 -0.07 0.03 -0.52 -0.04 7.28 6.68 3n0sA1 PHE 212 HE2 -0.08 0.01 -0.24 -0.04 7.38 7.03 3n0sA1 PHE 212 HZ -0.09 -0.02 -0.26 -0.04 7.32 6.91 3n0sA1 VAL 213 H 0.23 0.13 0.19 -0.55 8.24 8.25 3n0sA1 VAL 213 HA -0.03 0.31 1.16 -0.75 4.13 4.82 3n0sA1 VAL 213 HB 0.06 -0.07 0.14 -0.04 2.12 2.20 3n0sA1 VAL 213 HG13 -0.01 0.02 -0.06 -0.04 0.97 0.88 3n0sA1 VAL 213 HG23 0.02 -0.01 -0.07 -0.04 0.95 0.85 3n0sA1 ASP 214 H -0.05 0.60 0.27 -0.55 8.40 8.67 3n0sA1 ASP 214 HA 0.05 0.18 0.47 -0.75 4.63 4.57 3n0sA1 ASP 214 HB2 0.12 -0.04 -0.15 -0.04 2.71 2.60 3n0sA1 ASP 214 HB3 -0.04 0.01 0.08 -0.04 2.70 2.71 3n0sA1 ASP 216 HA -0.22 -0.09 0.08 -0.75 4.63 3.64 3n0sA1 ASP 216 HB2 -0.17 -0.00 -0.07 -0.04 2.71 2.42 3n0sA1 ASP 216 HB3 -0.13 -0.08 0.10 -0.04 2.70 2.55 3n0sA1 TYR 217 H -0.24 0.04 0.09 -0.55 8.29 7.62 3n0sA1 TYR 217 HA 0.00 0.03 0.28 -0.75 4.56 4.12 3n0sA1 TYR 217 HB2 0.00 -0.02 0.08 -0.04 3.06 3.08 3n0sA1 TYR 217 HB3 0.07 -0.02 0.02 -0.04 2.98 3.01 3n0sA1 TYR 217 HD2 0.03 0.00 0.02 -0.04 7.15 7.16 3n0sA1 TYR 217 HE2 0.01 0.03 -0.02 -0.04 6.85 6.82 3n0sA1 ASP 218 H 0.06 0.20 0.16 -0.55 8.40 8.27 3n0sA1 ASP 218 HA -0.08 0.15 0.83 -0.75 4.63 4.78 3n0sA1 ASP 218 HB2 -0.01 0.18 0.07 -0.04 2.71 2.90 3n0sA1 ASP 218 HB3 0.02 0.03 0.20 -0.04 2.70 2.91 3n0sA1 SER 219 H -0.24 0.26 0.08 -0.55 8.46 8.02 3n0sA1 SER 219 HA -1.80 0.15 0.33 -0.75 4.49 2.41 3n0sA1 SER 219 HB2 -0.34 0.15 0.16 -0.04 3.95 3.88 3n0sA1 SER 219 HB3 -0.29 0.05 0.06 -0.04 3.93 3.71 3n0sA1 ASP 220 H -0.16 0.11 -0.24 -0.55 8.40 7.56 3n0sA1 ASP 220 HA -0.05 0.05 0.31 -0.75 4.63 4.18 3n0sA1 ASP 220 HB2 -0.03 0.03 0.08 -0.04 2.71 2.74 3n0sA1 ASP 220 HB3 0.00 0.06 0.01 -0.04 2.70 2.73 3n0sA1 LYS 221 H 0.00 0.27 -0.27 -0.55 8.42 7.86 3n0sA1 LYS 221 HA 0.06 0.10 0.60 -0.75 4.32 4.33 3n0sA1 PHE 222 H 0.09 0.40 -0.53 -0.55 8.34 7.75 3n0sA1 PHE 222 HA -0.16 0.08 0.36 -0.75 4.62 4.14 3n0sA1 PHE 222 HB2 0.01 0.18 -0.01 -0.04 3.15 3.29 3n0sA1 PHE 222 HB3 0.01 0.01 -0.08 -0.04 3.06 2.96 3n0sA1 PHE 222 HD2 0.02 -0.02 -0.15 -0.04 7.28 7.09 3n0sA1 PHE 222 HE2 0.07 0.02 -0.14 -0.04 7.38 7.28 3n0sA1 PHE 222 HZ 0.04 -0.04 -0.22 -0.04 7.32 7.05 3n0sA1 VAL 223 H 0.08 0.30 -0.26 -0.55 8.24 7.81 3n0sA1 VAL 223 HA 0.09 -0.06 0.38 -0.75 4.13 3.79 3n0sA1 VAL 223 HB 0.02 0.11 0.11 -0.04 2.12 2.32 3n0sA1 VAL 223 HG13 0.04 -0.00 -0.05 -0.04 0.97 0.92 3n0sA1 VAL 223 HG23 0.06 -0.02 0.04 -0.04 0.95 0.99 3n0sA1 GLU 224 H -0.06 0.21 -0.25 -0.55 8.60 7.95 3n0sA1 GLU 224 HA -0.05 0.01 0.24 -0.75 4.29 3.73 3n0sA1 GLU 224 HB2 -0.02 0.00 0.12 -0.04 2.09 2.16 3n0sA1 GLU 224 HB3 -0.16 0.11 0.01 -0.04 1.99 1.90 3n0sA1 GLU 224 HG2 0.13 -0.00 0.01 -0.04 2.34 2.44 3n0sA1 GLU 224 HG3 0.06 -0.05 0.02 -0.04 2.34 2.34 3n0sA1 ILE 225 H -0.56 0.38 -0.19 -0.55 8.25 7.33 3n0sA1 ILE 225 HA -0.81 0.03 0.35 -0.75 4.18 3.00 3n0sA1 ILE 225 HB -0.44 0.07 0.11 -0.04 1.89 1.60 3n0sA1 ILE 225 HG12 -2.03 0.02 -0.01 -0.04 1.49 -0.57 3n0sA1 ILE 225 HG13 -1.51 0.13 0.06 -0.04 1.21 -0.15 3n0sA1 ILE 225 HG23 -0.26 -0.01 -0.16 -0.04 0.93 0.46 3n0sA1 ILE 225 HD13 -0.57 -0.03 -0.08 -0.04 0.88 0.16 3n0sA1 GLY 226 H -0.39 0.59 -0.19 -0.55 8.43 7.89 3n0sA1 GLY 226 HA2 -0.77 0.01 0.37 -0.51 4.01 3.11 3n0sA1 GLY 226 HA3 -1.77 -0.03 0.33 -0.51 4.01 2.03 3n0sA1 VAL 227 H -0.30 0.56 -0.01 -0.55 8.24 7.94 3n0sA1 VAL 227 HA -0.11 0.00 0.44 -0.75 4.13 3.71 3n0sA1 VAL 227 HB -0.08 0.19 0.16 -0.04 2.12 2.35 3n0sA1 VAL 227 HG13 -0.00 -0.01 -0.19 -0.04 0.97 0.73 3n0sA1 VAL 227 HG23 -0.02 -0.03 0.00 -0.04 0.95 0.86 3n0sA1 GLU 228 H -0.05 0.50 -0.11 -0.55 8.60 8.39 3n0sA1 GLU 228 HA 0.01 0.01 0.57 -0.75 4.29 4.12 3n0sA1 GLU 228 HB2 0.23 0.10 0.13 -0.04 2.09 2.51 3n0sA1 GLU 228 HB3 0.45 -0.01 0.00 -0.04 1.99 2.39 3n0sA1 GLU 228 HG2 0.15 -0.04 0.03 -0.04 2.34 2.44 3n0sA1 GLU 228 HG3 0.16 -0.01 0.00 -0.04 2.34 2.44 3n0sA1 PHE 229 H -0.12 0.76 -0.03 -0.55 8.34 8.40 3n0sA1 PHE 229 HA -1.15 0.01 0.45 -0.75 4.62 3.18 3n0sA1 PHE 229 HB2 -0.48 -0.01 0.08 -0.04 3.15 2.70 3n0sA1 PHE 229 HB3 -0.35 0.07 0.10 -0.04 3.06 2.84 3n0sA1 PHE 229 HD2 -0.53 -0.02 -0.07 -0.04 7.28 6.62 3n0sA1 PHE 229 HE2 -0.05 0.05 -0.11 -0.04 7.38 7.23 3n0sA1 PHE 229 HZ -0.05 -0.01 -0.07 -0.04 7.32 7.15 3n0sA1 GLU 230 H -0.17 0.43 -0.36 -0.55 8.60 7.96 3n0sA1 GLU 230 HA -0.28 0.03 0.12 -0.75 4.29 3.41 3n0sA1 GLU 230 HB2 -0.08 0.11 0.11 -0.04 2.09 2.19 3n0sA1 GLU 230 HB3 -0.06 -0.04 -0.08 -0.04 1.99 1.77 3n0sA1 GLU 230 HG2 0.03 0.00 -0.04 -0.04 2.34 2.29 3n0sA1 GLU 230 HG3 0.10 0.04 -0.06 -0.04 2.34 2.38 3n0sA1 GLN 231 H -0.15 0.28 -0.25 -0.55 8.47 7.80 3n0sA1 GLN 231 HA -0.09 0.01 0.50 -0.75 4.36 4.03 3n0sA1 GLN 231 HB2 -0.08 0.16 0.13 -0.04 2.15 2.32 3n0sA1 GLN 231 HB3 -0.05 -0.09 0.02 -0.04 2.02 1.86 3n0sA1 GLN 231 HG2 -0.04 0.15 0.11 -0.04 2.40 2.58 3n0sA1 GLN 231 HG3 -0.02 -0.09 0.04 -0.04 2.39 2.28 3n0sA1 GLN 231 HE21 -0.03 -0.02 -0.00 -0.04 6.97 6.88 3n0sA1 GLN 231 HE22 -0.02 -0.04 0.02 -0.04 7.69 7.61 3n0sA1 LYS 232 H -0.30 0.39 -0.38 -0.55 8.42 7.57 3n0sA1 LYS 232 HA -0.13 0.01 0.42 -0.75 4.32 3.87 3n0sA1 LYS 232 HB2 -0.36 0.07 0.23 -0.04 1.87 1.78 3n0sA1 LYS 232 HB3 -0.10 -0.08 0.12 -0.04 1.79 1.69 3n0sA1 LYS 232 HG2 -0.05 -0.08 -0.07 -0.04 1.46 1.22 3n0sA1 LYS 232 HG3 -0.13 0.29 0.07 -0.04 1.46 1.65 3n0sA1 LYS 232 HD2 0.20 -0.01 0.01 -0.04 1.69 1.85 3n0sA1 LYS 232 HD3 0.07 -0.04 -0.00 -0.04 1.68 1.67 3n0sA1 LYS 232 HE2 0.12 -0.05 -0.01 -0.04 2.99 3.01 3n0sA1 LYS 232 HE3 0.16 0.03 -0.01 -0.04 2.99 3.13 3n0sA1 GLY 233 H -0.17 0.44 -0.09 -0.55 8.43 8.06 3n0sA1 GLY 233 HA2 -0.12 -0.07 0.28 -0.51 4.01 3.59 3n0sA1 GLY 233 HA3 -0.21 0.10 0.56 -0.51 4.01 3.95 3n0sA1 THR 234 H -0.38 0.26 0.08 -0.55 8.28 7.68 3n0sA1 THR 234 HA -0.08 0.16 0.37 -0.75 4.39 4.09 3n0sA1 THR 234 HB 0.00 0.04 0.09 -0.04 4.32 4.41 3n0sA1 THR 234 HG23 -0.03 -0.02 -0.08 -0.04 1.22 1.04 3n0sA1 VAL 235 H -0.06 0.36 0.21 -0.55 8.24 8.19 3n0sA1 VAL 235 HA 0.07 0.26 0.77 -0.75 4.13 4.48 3n0sA1 VAL 235 HB 0.02 -0.01 0.13 -0.04 2.12 2.22 3n0sA1 VAL 235 HG13 0.10 -0.00 -0.05 -0.04 0.97 0.98 3n0sA1 VAL 235 HG23 0.10 -0.01 -0.27 -0.04 0.95 0.73 3n0sA1 THR 236 H 0.05 0.52 0.13 -0.55 8.28 8.43 3n0sA1 THR 236 HA 0.01 0.12 0.56 -0.75 4.39 4.32 3n0sA1 THR 236 HB 0.02 -0.00 0.16 -0.04 4.32 4.46 3n0sA1 THR 236 HG23 -0.00 0.07 0.13 -0.04 1.22 1.38 3n0sA1 GLY 238 HA2 -0.01 -0.10 0.26 -0.51 4.01 3.65 3n0sA1 GLY 238 HA3 -0.01 -0.00 0.19 -0.51 4.01 3.68 3n0sA1 LYS 239 H -0.01 0.06 0.14 -0.55 8.42 8.05 3n0sA1 LYS 239 HA -0.01 0.42 0.96 -0.75 4.32 4.94 3n0sA1 LYS 239 HB2 -0.01 -0.10 0.05 -0.04 1.87 1.77 3n0sA1 LYS 239 HB3 -0.01 0.19 -0.12 -0.04 1.79 1.81 3n0sA1 LYS 239 HG2 -0.00 0.04 -0.31 -0.04 1.46 1.15 3n0sA1 LYS 239 HG3 -0.00 -0.08 -0.03 -0.04 1.46 1.30 3n0sA1 LYS 239 HD2 0.00 -0.07 -0.07 -0.04 1.69 1.50 3n0sA1 LYS 239 HD3 0.00 0.00 -0.05 -0.04 1.68 1.60 3n0sA1 LYS 239 HE2 -0.00 0.08 -0.65 -0.04 2.99 2.38 3n0sA1 LYS 239 HE3 -0.00 -0.09 -0.22 -0.04 2.99 2.63 3n0sA1 ILE 240 H -0.02 0.55 0.09 -0.55 8.25 8.32 3n0sA1 ILE 240 HA -0.02 0.07 0.56 -0.75 4.18 4.04 3n0sA1 ILE 240 HB -0.03 -0.03 0.10 -0.04 1.89 1.88 3n0sA1 ILE 240 HG12 -0.03 -0.04 -0.12 -0.04 1.49 1.26 3n0sA1 ILE 240 HG13 -0.03 0.12 -0.48 -0.04 1.21 0.78 3n0sA1 ILE 240 HG23 -0.04 -0.03 -0.08 -0.04 0.93 0.74 3n0sA1 ILE 240 HD13 -0.04 -0.01 -0.15 -0.04 0.88 0.64 3n0sA1 GLY 241 H -0.01 0.12 -0.01 -0.55 8.43 7.98 3n0sA1 GLY 241 HA2 0.00 -0.02 0.35 -0.51 4.01 3.83 3n0sA1 GLY 241 HA3 -0.00 0.18 0.65 -0.51 4.01 4.32 3n0sA1 ASN 242 H 0.01 0.73 0.33 -0.55 8.53 9.05 3n0sA1 ASN 242 HA 0.01 0.08 0.74 -0.75 4.76 4.84 3n0sA1 ASN 242 HB2 0.01 0.14 -0.06 -0.04 2.88 2.94 3n0sA1 ASN 242 HB3 0.01 -0.08 0.16 -0.04 2.79 2.84 3n0sA1 ASN 242 HD21 0.04 0.44 0.15 -0.04 7.03 7.62 3n0sA1 ASN 242 HD22 0.03 -0.08 -0.01 -0.04 7.74 7.64 3n0sA1 ALA 243 H -0.01 0.43 -0.18 -0.55 8.40 8.10 3n0sA1 ALA 243 HA -0.01 0.06 0.50 -0.75 4.34 4.14 3n0sA1 ALA 243 HB3 -0.02 -0.03 -0.20 -0.04 1.41 1.11 3n0sA1 LYS 244 H -0.01 0.09 0.21 -0.55 8.42 8.16 3n0sA1 LYS 244 HA -0.01 0.24 0.71 -0.75 4.32 4.51 3n0sA1 LYS 244 HB2 -0.00 0.02 0.07 -0.04 1.87 1.92 3n0sA1 LYS 244 HB3 -0.01 -0.12 0.16 -0.04 1.79 1.78 3n0sA1 LYS 244 HG2 -0.01 -0.06 -0.31 -0.04 1.46 1.04 3n0sA1 LYS 244 HG3 -0.00 0.21 -0.06 -0.04 1.46 1.57 3n0sA1 LYS 244 HD2 0.01 0.04 -0.08 -0.04 1.69 1.62 3n0sA1 LYS 244 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.59 3n0sA1 LYS 244 HE2 0.00 -0.05 -0.08 -0.04 2.99 2.82 3n0sA1 LYS 244 HE3 0.02 -0.02 -0.09 -0.04 2.99 2.86 3n0sA1 CYS 245 H -0.01 0.86 0.44 -0.55 8.50 9.24 3n0sA1 CYS 245 HA -0.03 0.13 1.17 -0.75 4.58 5.09 3n0sA1 CYS 245 HB2 -0.02 0.16 -0.05 -0.04 2.97 3.03 3n0sA1 CYS 245 HB3 -0.03 0.01 0.04 -0.04 2.97 2.95 3n0sA1 ARG 246 H -0.03 0.41 0.43 -0.55 8.46 8.72 3n0sA1 ARG 246 HA -0.00 0.50 1.01 -0.75 4.34 5.09 3n0sA1 ARG 246 HB2 -0.10 -0.14 0.06 -0.04 1.90 1.68 3n0sA1 ARG 246 HB3 -0.01 -0.01 -0.03 -0.04 1.80 1.71 3n0sA1 ARG 246 HG2 0.02 0.13 -0.09 -0.04 1.67 1.68 3n0sA1 ARG 246 HG3 -0.03 0.00 -0.62 -0.04 1.67 0.98 3n0sA1 ARG 246 HD2 -0.15 -0.06 -0.10 -0.04 3.22 2.86 3n0sA1 ARG 246 HD3 0.08 0.01 -0.11 -0.04 3.22 3.16 3n0sA1 LEU 247 H 0.04 0.53 0.19 -0.55 8.37 8.58 3n0sA1 LEU 247 HA 0.06 0.35 0.94 -0.75 4.35 4.94 3n0sA1 LEU 247 HB2 0.00 -0.01 -0.21 -0.04 1.64 1.38 3n0sA1 LEU 247 HB3 0.02 0.05 0.04 -0.04 1.64 1.71 3n0sA1 LEU 247 HG 0.12 -0.00 -0.00 -0.04 1.64 1.72 3n0sA1 LEU 247 HD13 -0.00 0.03 -0.09 -0.04 0.93 0.83 3n0sA1 LEU 247 HD23 -0.12 0.01 -0.25 -0.04 0.89 0.49 3n0sA1 LYS 249 HA -0.39 0.08 0.41 -0.75 4.32 3.67 3n0sA1 LYS 249 HB2 -0.07 -0.10 0.16 -0.04 1.87 1.82 3n0sA1 LYS 249 HB3 -0.25 -0.05 0.06 -0.04 1.79 1.51 3n0sA1 LYS 249 HG2 -0.72 0.07 0.05 -0.04 1.46 0.83 3n0sA1 LYS 249 HG3 -0.05 0.03 0.10 -0.04 1.46 1.50 3n0sA1 LYS 249 HD2 -0.06 0.01 0.04 -0.04 1.69 1.64 3n0sA1 LYS 249 HD3 -0.13 -0.10 0.05 -0.04 1.68 1.46 3n0sA1 LYS 249 HE2 -0.44 0.07 0.02 -0.04 2.99 2.60 3n0sA1 LYS 249 HE3 -0.44 0.06 0.02 -0.04 2.99 2.59 3n0sA1 GLN 250 H -0.18 0.79 0.26 -0.55 8.47 8.80 3n0sA1 GLN 250 HA -0.05 0.02 0.39 -0.75 4.36 3.96 3n0sA1 GLN 250 HB2 -0.04 0.06 -0.18 -0.04 2.15 1.94 3n0sA1 GLN 250 HB3 -0.07 0.04 -0.09 -0.04 2.02 1.86 3n0sA1 GLN 250 HG2 0.00 -0.09 -0.02 -0.04 2.40 2.25 3n0sA1 GLN 250 HG3 0.01 -0.04 -0.09 -0.04 2.39 2.23 3n0sA1 GLN 250 HE21 -0.00 0.23 0.08 -0.04 6.97 7.23 3n0sA1 GLN 250 HE22 0.00 -0.11 -0.02 -0.04 7.69 7.52 3n0sA1 ARG 251 H -0.20 0.26 -0.10 -0.55 8.46 7.86 3n0sA1 ARG 251 HA -0.20 0.03 0.39 -0.75 4.34 3.80 3n0sA1 ARG 251 HB2 -0.27 0.04 0.10 -0.04 1.90 1.73 3n0sA1 ARG 251 HB3 -0.31 0.01 -0.04 -0.04 1.80 1.43 3n0sA1 ARG 251 HG2 -1.77 -0.06 0.08 -0.04 1.67 -0.11 3n0sA1 ARG 251 HG3 -0.57 -0.03 0.16 -0.04 1.67 1.20 3n0sA1 ARG 251 HD2 -0.35 0.05 0.13 -0.04 3.22 3.02 3n0sA1 ARG 251 HD3 -0.32 -0.04 0.04 -0.04 3.22 2.86 3n0sA1 ASP 252 H -0.08 0.17 -0.30 -0.55 8.40 7.65 3n0sA1 ASP 252 HA 0.05 0.03 0.40 -0.75 4.63 4.35 3n0sA1 ASP 252 HB2 0.11 0.22 0.16 -0.04 2.71 3.16 3n0sA1 ASP 252 HB3 0.34 0.03 0.03 -0.04 2.70 3.06 3n0sA1 ILE 253 H -0.19 0.49 -0.10 -0.55 8.25 7.89 3n0sA1 ILE 253 HA -1.02 0.06 0.37 -0.75 4.18 2.83 3n0sA1 ILE 253 HB -0.68 0.10 0.04 -0.04 1.89 1.31 3n0sA1 ILE 253 HG12 -0.17 -0.05 -0.08 -0.04 1.49 1.15 3n0sA1 ILE 253 HG13 -0.26 -0.06 -0.22 -0.04 1.21 0.63 3n0sA1 ILE 253 HG23 -0.13 0.04 0.04 -0.04 0.93 0.83 3n0sA1 ILE 253 HD13 -0.50 -0.00 -0.05 -0.04 0.88 0.29 3n0sA1 VAL 254 H -0.05 0.75 -0.10 -0.55 8.24 8.30 3n0sA1 VAL 254 HA -0.05 -0.05 0.30 -0.75 4.13 3.58 3n0sA1 VAL 254 HB 0.26 0.09 0.11 -0.04 2.12 2.54 3n0sA1 VAL 254 HG13 -0.06 -0.03 -0.18 -0.04 0.97 0.66 3n0sA1 VAL 254 HG23 0.03 0.05 -0.03 -0.04 0.95 0.95 3n0sA1 ASP 255 H 0.10 0.67 -0.09 -0.55 8.40 8.53 3n0sA1 ASP 255 HA 0.09 -0.03 0.40 -0.75 4.63 4.33 3n0sA1 ASP 255 HB2 0.10 0.15 0.15 -0.04 2.71 3.07 3n0sA1 ASP 255 HB3 0.10 -0.07 0.04 -0.04 2.70 2.74 3n0sA1 PHE 256 H 0.13 0.52 -0.23 -0.55 8.34 8.20 3n0sA1 PHE 256 HA 0.08 0.01 0.55 -0.75 4.62 4.50 3n0sA1 PHE 256 HB2 0.18 0.04 0.11 -0.04 3.15 3.44 3n0sA1 PHE 256 HB3 -0.18 0.08 0.17 -0.04 3.06 3.08 3n0sA1 PHE 256 HD2 0.02 0.01 -0.07 -0.04 7.28 7.20 3n0sA1 PHE 256 HE2 -0.00 0.02 -0.01 -0.04 7.38 7.34 3n0sA1 PHE 256 HZ 0.20 -0.05 -0.12 -0.04 7.32 7.31 3n0sA1 GLY 257 H 0.01 0.62 -0.10 -0.55 8.43 8.41 3n0sA1 GLY 257 HA2 -0.20 -0.01 0.34 -0.51 4.01 3.63 3n0sA1 GLY 257 HA3 -0.06 0.01 0.32 -0.51 4.01 3.77 3n0sA1 THR 258 H 0.04 0.62 -0.07 -0.55 8.28 8.33 3n0sA1 THR 258 HA 0.17 0.06 0.40 -0.75 4.39 4.27 3n0sA1 THR 258 HB 0.04 0.07 0.13 -0.04 4.32 4.51 3n0sA1 THR 258 HG23 0.03 -0.01 -0.14 -0.04 1.22 1.06 3n0sA1 GLU 259 H -0.00 0.40 -0.16 -0.55 8.60 8.30 3n0sA1 GLU 259 HA -0.01 -0.02 0.44 -0.75 4.29 3.95 3n0sA1 GLU 259 HB2 -0.01 0.04 0.15 -0.04 2.09 2.23 3n0sA1 GLU 259 HB3 -0.14 0.12 0.18 -0.04 1.99 2.10 3n0sA1 GLU 259 HG2 -0.01 -0.01 -0.01 -0.04 2.34 2.27 3n0sA1 GLU 259 HG3 -0.08 -0.01 -0.18 -0.04 2.34 2.03 3n0sA1 TRP 260 H -0.20 0.68 0.00 -0.55 7.97 7.91 3n0sA1 TRP 260 HA -0.31 -0.06 0.39 -0.75 4.62 3.88 3n0sA1 TRP 260 HB2 -0.85 0.10 0.13 -0.04 3.23 2.56 3n0sA1 TRP 260 HB3 -0.54 0.10 0.07 -0.04 3.23 2.82 3n0sA1 TRP 260 HD1 -0.23 0.00 0.00 -0.04 7.22 6.95 3n0sA1 TRP 260 HE1 -0.04 -0.04 -0.07 -0.04 10.20 10.01 3n0sA1 TRP 260 HE3 -1.34 0.13 -0.46 -0.04 7.59 5.87 3n0sA1 TRP 260 HZ2 -0.07 -0.06 -0.06 -0.04 7.44 7.21 3n0sA1 TRP 260 HZ3 -0.50 -0.01 -0.07 -0.04 7.13 6.51 3n0sA1 TRP 260 HH2 -0.07 -0.06 -0.01 -0.04 7.19 7.01 3n0sA1 PHE 261 H 0.23 0.49 -0.42 -0.55 8.34 8.08 3n0sA1 PHE 261 HA 0.10 0.04 0.61 -0.75 4.62 4.62 3n0sA1 PHE 261 HB2 0.10 0.16 0.09 -0.04 3.15 3.46 3n0sA1 PHE 261 HB3 0.09 -0.04 -0.09 -0.04 3.06 2.98 3n0sA1 PHE 261 HD2 0.17 0.10 -0.14 -0.04 7.28 7.36 3n0sA1 PHE 261 HE2 0.18 -0.05 -0.10 -0.04 7.38 7.37 3n0sA1 PHE 261 HZ 0.23 -0.10 -0.12 -0.04 7.32 7.29 3n0sA1 ARG 262 H 0.08 0.39 0.02 -0.55 8.46 8.39 3n0sA1 ARG 262 HA 0.03 0.03 0.42 -0.75 4.34 4.07 3n0sA1 ARG 262 HB2 -0.00 0.09 0.22 -0.04 1.90 2.17 3n0sA1 ARG 262 HB3 -0.02 -0.10 0.00 -0.04 1.80 1.64 3n0sA1 ARG 262 HG2 0.00 -0.08 0.05 -0.04 1.67 1.60 3n0sA1 ARG 262 HG3 0.03 0.07 0.08 -0.04 1.67 1.80 3n0sA1 ARG 262 HD2 0.02 0.05 -0.05 -0.04 3.22 3.20 3n0sA1 ARG 262 HD3 0.01 -0.09 -0.01 -0.04 3.22 3.09 3n0sA1 LYS 263 H -0.14 0.28 -0.36 -0.55 8.42 7.65 3n0sA1 LYS 263 HA -0.12 -0.05 0.02 -0.75 4.32 3.42 3n0sA1 LYS 263 HB2 -0.44 0.31 0.01 -0.04 1.87 1.71 3n0sA1 LYS 263 HB3 -0.28 -0.09 0.04 -0.04 1.79 1.42 3n0sA1 LYS 263 HG2 -0.34 0.01 0.01 -0.04 1.46 1.09 3n0sA1 LYS 263 HG3 -0.19 -0.09 0.00 -0.04 1.46 1.14 3n0sA1 LYS 263 HD2 -0.11 -0.08 -0.04 -0.04 1.69 1.41 3n0sA1 LYS 263 HD3 -0.15 0.42 0.02 -0.04 1.68 1.93 3n0sA1 LYS 263 HE2 -0.07 -0.06 -0.04 -0.04 2.99 2.78 3n0sA1 LYS 263 HE3 -0.07 -0.02 -0.06 -0.04 2.99 2.80