============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. PHE 2 1.000 -1.857 65.554 59.315 -99.200 -91.000 PHE 17 1.000 17.421 63.781 47.731 -99.200 -91.000 TYR 24 0.840 23.499 67.647 40.006 -99.200 -91.000 PHE 29 1.000 27.433 70.242 37.100 -99.200 -91.000 TYR 35 0.840 37.605 64.420 55.476 -99.200 -91.000 HIS 43 0.900 31.067 72.742 66.845 -99.200 -91.000 TRP 50 1.040 19.093 78.785 65.758 -99.200 -91.000 TRP6 50 1.020 20.156 80.683 66.654 -99.200 -91.000 HIS 55 0.900 14.169 82.284 70.031 -99.200 -91.000 PHE 57 1.000 15.307 82.644 64.287 -99.200 -91.000 PHE 84 1.000 37.626 79.859 64.123 -99.200 -91.000 TYR 85 0.840 31.566 76.310 70.272 -99.200 -91.000 TYR 90 0.840 20.082 90.144 64.181 -99.200 -91.000 TRP 105 1.040 17.975 86.917 57.067 -99.200 -91.000 TRP6 105 1.020 19.244 85.564 58.488 -99.200 -91.000 TYR 106 0.840 12.038 94.107 60.962 -99.200 -91.000 TYR 119 0.840 18.387 79.760 78.248 -99.200 -91.000 TRP 120 1.040 15.598 82.875 74.521 -99.200 -91.000 TRP6 120 1.020 14.899 80.640 74.561 -99.200 -91.000 PHE 144 1.000 33.404 82.285 55.554 -99.200 -91.000 PHE 152 1.000 39.621 84.638 64.472 -99.200 -91.000 HIS 174 0.900 24.812 83.362 52.473 -99.200 -91.000 PHE 184 1.000 38.987 79.869 53.797 -99.200 -91.000 TRP 203 1.040 14.889 70.817 50.164 -99.200 -91.000 TRP6 203 1.020 12.621 70.361 50.518 -99.200 -91.000 TYR 206 0.840 20.272 65.884 45.177 -99.200 -91.000 PHE 212 1.000 26.811 75.417 46.190 -99.200 -91.000 TYR 224 0.840 40.614 65.628 58.398 -99.200 -91.000 PHE 231 1.000 45.688 74.288 63.414 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nbaA1 THR 7 HA -0.27 -0.11 0.26 -0.75 4.39 3.52 1nbaA1 THR 7 HB -0.05 -0.03 0.02 -0.04 4.32 4.21 1nbaA1 THR 7 HG23 -0.01 0.01 -0.02 -0.04 1.22 1.16 1nbaA1 PHE 8 H -0.29 0.10 0.13 -0.55 8.34 7.73 1nbaA1 PHE 8 HA 0.00 0.13 0.57 -0.75 4.62 4.56 1nbaA1 PHE 8 HB2 0.00 -0.08 0.15 -0.04 3.15 3.19 1nbaA1 PHE 8 HB3 0.00 -0.06 0.12 -0.04 3.06 3.09 1nbaA1 PHE 8 HD2 0.00 -0.02 0.08 -0.04 7.28 7.30 1nbaA1 PHE 8 HE2 0.00 0.04 0.03 -0.04 7.38 7.41 1nbaA1 PHE 8 HZ 0.00 0.04 0.02 -0.04 7.32 7.34 1nbaA1 ASN 9 H 0.16 0.21 0.23 -0.55 8.53 8.59 1nbaA1 ASN 9 HA 0.05 0.11 0.37 -0.75 4.76 4.53 1nbaA1 ASN 9 HB2 0.07 0.03 0.21 -0.04 2.88 3.15 1nbaA1 ASN 9 HB3 0.05 0.03 0.01 -0.04 2.79 2.84 1nbaA1 ASN 9 HD21 0.02 0.05 0.03 -0.04 7.03 7.09 1nbaA1 ASN 9 HD22 0.03 -0.07 0.08 -0.04 7.74 7.73 1nbaA1 ASP 10 H 0.10 0.10 -0.17 -0.55 8.40 7.88 1nbaA1 ASP 10 HA 0.03 0.11 0.48 -0.75 4.63 4.49 1nbaA1 ASP 10 HB2 0.02 0.06 0.05 -0.04 2.71 2.80 1nbaA1 ASP 10 HB3 0.01 0.04 0.10 -0.04 2.70 2.81 1nbaA1 ILE 11 H 0.12 0.22 -0.28 -0.55 8.25 7.75 1nbaA1 ILE 11 HA 0.06 0.06 0.39 -0.75 4.18 3.93 1nbaA1 ILE 11 HB 0.08 0.17 0.12 -0.04 1.89 2.22 1nbaA1 ILE 11 HG12 0.10 0.04 0.02 -0.04 1.49 1.61 1nbaA1 ILE 11 HG13 0.18 -0.12 0.06 -0.04 1.21 1.29 1nbaA1 ILE 11 HG23 0.06 0.00 -0.05 -0.04 0.93 0.90 1nbaA1 ILE 11 HD13 0.19 -0.02 0.07 -0.04 0.88 1.09 1nbaA1 GLU 12 H 0.05 0.45 -0.07 -0.55 8.60 8.48 1nbaA1 GLU 12 HA 0.02 -0.02 0.36 -0.75 4.29 3.90 1nbaA1 GLU 12 HB2 0.03 0.07 0.14 -0.04 2.09 2.29 1nbaA1 GLU 12 HB3 0.01 -0.01 -0.03 -0.04 1.99 1.92 1nbaA1 GLU 12 HG2 0.01 0.04 -0.08 -0.04 2.34 2.27 1nbaA1 GLU 12 HG3 0.01 0.06 -0.05 -0.04 2.34 2.31 1nbaA1 ALA 13 H 0.03 0.60 -0.18 -0.55 8.40 8.31 1nbaA1 ALA 13 HA 0.01 0.02 0.42 -0.75 4.34 4.05 1nbaA1 ALA 13 HB3 0.02 0.01 0.11 -0.04 1.41 1.51 1nbaA1 ARG 14 H 0.02 0.65 0.01 -0.55 8.46 8.59 1nbaA1 ARG 14 HA 0.00 0.02 0.47 -0.75 4.34 4.07 1nbaA1 ARG 14 HB2 0.02 0.11 0.21 -0.04 1.90 2.20 1nbaA1 ARG 14 HB3 0.01 -0.04 0.07 -0.04 1.80 1.79 1nbaA1 ARG 14 HG2 0.00 -0.03 0.06 -0.04 1.67 1.67 1nbaA1 ARG 14 HG3 0.01 0.03 0.12 -0.04 1.67 1.79 1nbaA1 ARG 14 HD2 0.01 -0.01 0.02 -0.04 3.22 3.19 1nbaA1 ARG 14 HD3 0.00 -0.02 0.02 -0.04 3.22 3.18 1nbaA1 LEU 15 H 0.02 0.68 -0.17 -0.55 8.37 8.35 1nbaA1 LEU 15 HA 0.02 -0.02 0.39 -0.75 4.35 3.99 1nbaA1 LEU 15 HB2 0.05 0.09 0.11 -0.04 1.64 1.84 1nbaA1 LEU 15 HB3 0.03 0.09 0.16 -0.04 1.64 1.87 1nbaA1 LEU 15 HG 0.08 -0.04 -0.13 -0.04 1.64 1.50 1nbaA1 LEU 15 HD13 0.17 -0.00 0.00 -0.04 0.93 1.06 1nbaA1 LEU 15 HD23 0.06 -0.02 -0.11 -0.04 0.89 0.78 1nbaA1 ALA 16 H 0.00 0.61 -0.05 -0.55 8.40 8.42 1nbaA1 ALA 16 HA -0.02 -0.05 0.35 -0.75 4.34 3.87 1nbaA1 ALA 16 HB3 0.00 0.02 0.14 -0.04 1.41 1.54 1nbaA1 ALA 17 H -0.02 0.43 -0.24 -0.55 8.40 8.03 1nbaA1 ALA 17 HA -0.04 0.02 0.38 -0.75 4.34 3.96 1nbaA1 ALA 17 HB3 -0.02 0.03 0.13 -0.04 1.41 1.51 1nbaA1 VAL 18 H -0.04 0.64 0.11 -0.55 8.24 8.40 1nbaA1 VAL 18 HA -0.07 0.03 0.42 -0.75 4.13 3.75 1nbaA1 VAL 18 HB -0.06 -0.04 0.09 -0.04 2.12 2.08 1nbaA1 VAL 18 HG13 -0.03 0.04 0.07 -0.04 0.97 1.02 1nbaA1 VAL 18 HG23 -0.03 0.03 0.04 -0.04 0.95 0.95 1nbaA1 LEU 19 H -0.14 0.68 -0.14 -0.55 8.37 8.23 1nbaA1 LEU 19 HA -0.43 -0.01 0.35 -0.75 4.35 3.50 1nbaA1 LEU 19 HB2 -0.25 0.15 0.14 -0.04 1.64 1.64 1nbaA1 LEU 19 HB3 -0.91 -0.06 -0.00 -0.04 1.64 0.62 1nbaA1 LEU 19 HG 0.01 0.11 0.06 -0.04 1.64 1.77 1nbaA1 LEU 19 HD13 0.21 -0.04 -0.01 -0.04 0.93 1.04 1nbaA1 LEU 19 HD23 0.10 -0.01 -0.01 -0.04 0.89 0.92 1nbaA1 GLU 20 H -0.22 0.58 -0.13 -0.55 8.60 8.29 1nbaA1 GLU 20 HA -0.16 -0.02 0.46 -0.75 4.29 3.82 1nbaA1 GLU 20 HB2 -0.07 0.24 0.26 -0.04 2.09 2.48 1nbaA1 GLU 20 HB3 -0.04 -0.01 0.04 -0.04 1.99 1.94 1nbaA1 GLU 20 HG2 0.03 -0.04 0.06 -0.04 2.34 2.36 1nbaA1 GLU 20 HG3 0.02 -0.02 0.03 -0.04 2.34 2.32 1nbaA1 GLU 21 H -0.13 0.47 -0.14 -0.55 8.60 8.25 1nbaA1 GLU 21 HA -0.04 0.00 0.43 -0.75 4.29 3.93 1nbaA1 GLU 21 HB2 -0.08 0.15 0.25 -0.04 2.09 2.37 1nbaA1 GLU 21 HB3 -0.05 -0.05 0.06 -0.04 1.99 1.91 1nbaA1 GLU 21 HG2 -0.03 -0.04 0.06 -0.04 2.34 2.29 1nbaA1 GLU 21 HG3 -0.05 0.21 0.10 -0.04 2.34 2.56 1nbaA1 ALA 22 H -0.19 0.62 -0.02 -0.55 8.40 8.27 1nbaA1 ALA 22 HA -0.05 -0.02 0.40 -0.75 4.34 3.92 1nbaA1 ALA 22 HB3 -0.17 0.01 0.11 -0.04 1.41 1.32 1nbaA1 PHE 23 H -0.29 0.64 -0.12 -0.55 8.34 8.01 1nbaA1 PHE 23 HA -0.48 0.00 0.44 -0.75 4.62 3.83 1nbaA1 PHE 23 HB2 -0.10 0.08 0.15 -0.04 3.15 3.24 1nbaA1 PHE 23 HB3 -0.11 -0.02 0.03 -0.04 3.06 2.91 1nbaA1 PHE 23 HD2 -0.57 -0.02 -0.10 -0.04 7.28 6.54 1nbaA1 PHE 23 HE2 -0.07 -0.06 -0.08 -0.04 7.38 7.12 1nbaA1 PHE 23 HZ 0.13 -0.16 -0.30 -0.04 7.32 6.94 1nbaA1 GLU 24 H 0.06 0.61 -0.05 -0.55 8.60 8.68 1nbaA1 GLU 24 HA 0.11 0.02 0.46 -0.75 4.29 4.12 1nbaA1 GLU 24 HB2 0.03 0.18 0.25 -0.04 2.09 2.51 1nbaA1 GLU 24 HB3 0.03 -0.02 -0.01 -0.04 1.99 1.96 1nbaA1 GLU 24 HG2 0.03 -0.04 0.02 -0.04 2.34 2.31 1nbaA1 GLU 24 HG3 0.06 -0.02 0.07 -0.04 2.34 2.41 1nbaA1 ALA 25 H 0.03 0.55 -0.03 -0.55 8.40 8.40 1nbaA1 ALA 25 HA 0.02 0.01 0.42 -0.75 4.34 4.03 1nbaA1 ALA 25 HB3 0.00 0.01 0.13 -0.04 1.41 1.51 1nbaA1 GLY 26 H 0.10 0.66 -0.01 -0.55 8.43 8.64 1nbaA1 GLY 26 HA2 -0.06 -0.04 0.33 -0.51 4.01 3.73 1nbaA1 GLY 26 HA3 0.26 0.08 0.34 -0.51 4.01 4.18 1nbaA1 THR 27 H 0.24 0.60 -0.24 -0.55 8.28 8.33 1nbaA1 THR 27 HA 0.29 -0.02 0.30 -0.75 4.39 4.21 1nbaA1 THR 27 HB 0.15 0.12 0.18 -0.04 4.32 4.74 1nbaA1 THR 27 HG23 0.11 -0.02 -0.04 -0.04 1.22 1.23 1nbaA1 SER 28 H 0.08 0.47 -0.18 -0.55 8.46 8.28 1nbaA1 SER 28 HA 0.05 0.02 0.47 -0.75 4.49 4.28 1nbaA1 SER 28 HB2 0.02 0.13 0.23 -0.04 3.95 4.28 1nbaA1 SER 28 HB3 0.02 -0.07 0.07 -0.04 3.93 3.91 1nbaA1 ILE 29 H -0.03 0.47 -0.02 -0.55 8.25 8.12 1nbaA1 ILE 29 HA -0.05 -0.01 0.36 -0.75 4.18 3.72 1nbaA1 ILE 29 HB -0.27 0.10 0.19 -0.04 1.89 1.87 1nbaA1 ILE 29 HG12 -0.08 -0.04 0.03 -0.04 1.49 1.36 1nbaA1 ILE 29 HG13 -0.06 0.06 0.07 -0.04 1.21 1.24 1nbaA1 ILE 29 HG23 -0.23 -0.01 -0.08 -0.04 0.93 0.57 1nbaA1 ILE 29 HD13 -0.10 -0.03 -0.06 -0.04 0.88 0.65 1nbaA1 TYR 30 H -0.15 0.69 -0.00 -0.55 8.29 8.28 1nbaA1 TYR 30 HA -0.12 -0.05 0.31 -0.75 4.56 3.95 1nbaA1 TYR 30 HB2 -0.01 0.10 0.10 -0.04 3.06 3.21 1nbaA1 TYR 30 HB3 0.02 0.00 -0.14 -0.04 2.98 2.83 1nbaA1 TYR 30 HD2 -0.37 -0.02 -0.12 -0.04 7.15 6.61 1nbaA1 TYR 30 HE2 -0.41 -0.04 -0.04 -0.04 6.85 6.32 1nbaA1 ASN 31 H 0.14 0.65 -0.14 -0.55 8.53 8.64 1nbaA1 ASN 31 HA 0.11 0.15 0.29 -0.75 4.76 4.56 1nbaA1 ASN 31 HB2 0.07 0.11 0.23 -0.04 2.88 3.25 1nbaA1 ASN 31 HB3 0.06 -0.07 -0.02 -0.04 2.79 2.72 1nbaA1 ASN 31 HD21 0.07 -0.08 0.01 -0.04 7.03 6.99 1nbaA1 ASN 31 HD22 0.09 0.19 -0.00 -0.04 7.74 7.97 1nbaA1 GLU 32 H 0.06 0.60 -0.06 -0.55 8.60 8.65 1nbaA1 GLU 32 HA 0.04 -0.04 0.37 -0.75 4.29 3.91 1nbaA1 GLU 32 HB2 0.02 0.14 0.20 -0.04 2.09 2.40 1nbaA1 GLU 32 HB3 0.02 -0.09 0.01 -0.04 1.99 1.89 1nbaA1 GLU 32 HG2 0.02 -0.08 0.05 -0.04 2.34 2.28 1nbaA1 GLU 32 HG3 0.03 0.11 0.10 -0.04 2.34 2.53 1nbaA1 ARG 33 H 0.11 0.51 -0.13 -0.55 8.46 8.39 1nbaA1 ARG 33 HA 0.10 0.03 0.61 -0.75 4.34 4.33 1nbaA1 ARG 33 HB2 0.26 0.05 0.09 -0.04 1.90 2.26 1nbaA1 ARG 33 HB3 0.33 -0.07 0.08 -0.04 1.80 2.10 1nbaA1 ARG 33 HG2 0.06 -0.05 0.00 -0.04 1.67 1.64 1nbaA1 ARG 33 HG3 0.03 0.07 0.01 -0.04 1.67 1.73 1nbaA1 ARG 33 HD2 -0.14 -0.01 -0.13 -0.04 3.22 2.90 1nbaA1 ARG 33 HD3 0.01 -0.03 -0.02 -0.04 3.22 3.14 1nbaA1 GLY 34 H 0.17 0.42 -0.10 -0.55 8.43 8.37 1nbaA1 GLY 34 HA2 0.04 0.05 0.31 -0.51 4.01 3.91 1nbaA1 GLY 34 HA3 0.00 0.06 0.79 -0.51 4.01 4.36 1nbaA1 PHE 35 H 0.46 0.41 0.09 -0.55 8.34 8.75 1nbaA1 PHE 35 HA -0.06 0.12 0.69 -0.75 4.62 4.61 1nbaA1 PHE 35 HB2 0.18 -0.09 0.09 -0.04 3.15 3.29 1nbaA1 PHE 35 HB3 -0.21 0.04 0.20 -0.04 3.06 3.05 1nbaA1 PHE 35 HD2 -0.03 0.04 -0.07 -0.04 7.28 7.17 1nbaA1 PHE 35 HE2 0.01 -0.01 -0.04 -0.04 7.38 7.30 1nbaA1 PHE 35 HZ 0.02 -0.04 -0.03 -0.04 7.32 7.23 1nbaA1 LYS 36 H -0.05 0.43 0.28 -0.55 8.42 8.53 1nbaA1 LYS 36 HA -0.13 0.22 0.47 -0.75 4.32 4.12 1nbaA1 LYS 36 HB2 -0.10 -0.15 -0.17 -0.04 1.87 1.41 1nbaA1 LYS 36 HB3 0.02 0.13 -0.02 -0.04 1.79 1.87 1nbaA1 LYS 36 HG2 -0.04 -0.01 0.13 -0.04 1.46 1.50 1nbaA1 LYS 36 HG3 -0.14 0.06 -0.03 -0.04 1.46 1.31 1nbaA1 LYS 36 HD2 -0.01 -0.07 -0.01 -0.04 1.69 1.56 1nbaA1 LYS 36 HD3 0.05 0.03 0.02 -0.04 1.68 1.73 1nbaA1 LYS 36 HE2 0.08 -0.06 0.01 -0.04 2.99 2.98 1nbaA1 LYS 36 HE3 0.01 0.00 0.01 -0.04 2.99 2.98 1nbaA1 ARG 37 H -0.07 0.02 -0.27 -0.55 8.46 7.59 1nbaA1 ARG 37 HA -0.03 0.06 0.42 -0.75 4.34 4.04 1nbaA1 ARG 37 HB2 -0.07 -0.03 -0.08 -0.04 1.90 1.68 1nbaA1 ARG 37 HB3 -0.05 -0.01 0.05 -0.04 1.80 1.74 1nbaA1 ARG 37 HG2 -0.03 0.05 -0.22 -0.04 1.67 1.43 1nbaA1 ARG 37 HG3 -0.09 -0.01 -0.04 -0.04 1.67 1.49 1nbaA1 ARG 37 HD2 -0.04 -0.09 0.03 -0.04 3.22 3.08 1nbaA1 ARG 37 HD3 -0.06 0.17 0.07 -0.04 3.22 3.36 1nbaA1 ARG 38 H -0.03 0.15 0.10 -0.55 8.46 8.13 1nbaA1 ARG 38 HA -0.06 0.17 0.89 -0.75 4.34 4.59 1nbaA1 ARG 38 HB2 -0.02 0.04 0.11 -0.04 1.90 1.98 1nbaA1 ARG 38 HB3 -0.04 -0.11 -0.02 -0.04 1.80 1.59 1nbaA1 ARG 38 HG2 -0.02 0.04 -0.01 -0.04 1.67 1.65 1nbaA1 ARG 38 HG3 -0.01 -0.04 0.01 -0.04 1.67 1.59 1nbaA1 ARG 38 HD2 -0.01 -0.06 -0.01 -0.04 3.22 3.10 1nbaA1 ARG 38 HD3 -0.04 -0.09 0.01 -0.04 3.22 3.07 1nbaA1 ILE 39 H -0.08 0.14 0.02 -0.55 8.25 7.78 1nbaA1 ILE 39 HA -0.06 0.12 0.54 -0.75 4.18 4.03 1nbaA1 ILE 39 HB -0.07 0.04 -0.02 -0.04 1.89 1.80 1nbaA1 ILE 39 HG12 -0.06 0.09 -0.11 -0.04 1.49 1.37 1nbaA1 ILE 39 HG13 -0.05 -0.01 0.05 -0.04 1.21 1.16 1nbaA1 ILE 39 HG23 -0.10 0.03 -0.03 -0.04 0.93 0.78 1nbaA1 ILE 39 HD13 -0.04 0.01 0.01 -0.04 0.88 0.82 1nbaA1 GLY 40 H -0.12 -0.08 -0.12 -0.55 8.43 7.56 1nbaA1 GLY 40 HA2 -0.07 -0.11 0.25 -0.51 4.01 3.58 1nbaA1 GLY 40 HA3 -0.02 0.22 0.36 -0.51 4.01 4.05 1nbaA1 TYR 41 H 0.13 0.05 0.10 -0.55 8.29 8.02 1nbaA1 TYR 41 HA -0.21 0.01 0.52 -0.75 4.56 4.13 1nbaA1 TYR 41 HB2 -0.25 0.01 0.07 -0.04 3.06 2.85 1nbaA1 TYR 41 HB3 -0.79 0.14 0.00 -0.04 2.98 2.29 1nbaA1 TYR 41 HD2 -0.71 0.02 -0.01 -0.04 7.15 6.41 1nbaA1 TYR 41 HE2 -0.12 -0.04 -0.08 -0.04 6.85 6.57 1nbaA1 GLY 42 H 0.06 0.01 0.01 -0.55 8.43 7.96 1nbaA1 GLY 42 HA2 0.07 0.24 0.73 -0.51 4.01 4.54 1nbaA1 GLY 42 HA3 0.09 -0.02 0.29 -0.51 4.01 3.85 1nbaA1 ASN 43 H 0.11 0.04 0.16 -0.55 8.53 8.29 1nbaA1 ASN 43 HA 0.19 0.26 0.93 -0.75 4.76 5.37 1nbaA1 ASN 43 HB2 0.06 0.06 0.18 -0.04 2.88 3.13 1nbaA1 ASN 43 HB3 0.05 0.02 0.21 -0.04 2.79 3.03 1nbaA1 ASN 43 HD21 0.04 -0.06 -0.04 -0.04 7.03 6.93 1nbaA1 ASN 43 HD22 0.03 0.13 -0.02 -0.04 7.74 7.84 1nbaA1 ARG 44 H 0.17 -0.05 -0.19 -0.55 8.46 7.83 1nbaA1 ARG 44 HA 0.12 0.24 0.76 -0.75 4.34 4.72 1nbaA1 ARG 44 HB2 -0.01 0.05 -0.59 -0.04 1.90 1.31 1nbaA1 ARG 44 HB3 0.08 -0.16 0.14 -0.04 1.80 1.82 1nbaA1 ARG 44 HG2 0.13 -0.07 -0.02 -0.04 1.67 1.67 1nbaA1 ARG 44 HG3 -0.33 0.05 0.02 -0.04 1.67 1.37 1nbaA1 ARG 44 HD2 -0.21 0.16 -0.27 -0.04 3.22 2.86 1nbaA1 ARG 44 HD3 -0.03 0.06 -0.02 -0.04 3.22 3.19 1nbaA1 PRO 45 HA 0.20 0.17 0.89 -0.51 4.44 5.18 1nbaA1 PRO 45 HB2 0.22 0.03 -0.05 -0.04 2.28 2.43 1nbaA1 PRO 45 HB3 0.35 -0.09 -0.08 -0.04 2.02 2.16 1nbaA1 PRO 45 HG2 0.15 0.04 -0.08 -0.04 2.03 2.09 1nbaA1 PRO 45 HG3 0.21 0.05 -0.10 -0.04 2.03 2.15 1nbaA1 PRO 45 HD2 0.29 0.19 0.13 -0.04 3.68 4.24 1nbaA1 PRO 45 HD3 0.23 0.14 -0.27 -0.04 3.65 3.71 1nbaA1 ALA 46 H 0.09 0.50 0.39 -0.55 8.40 8.83 1nbaA1 ALA 46 HA -0.02 0.28 0.69 -0.75 4.34 4.53 1nbaA1 ALA 46 HB3 0.13 -0.01 -0.02 -0.04 1.41 1.47 1nbaA1 VAL 47 H -0.06 0.79 0.34 -0.55 8.24 8.76 1nbaA1 VAL 47 HA -0.10 0.15 1.02 -0.75 4.13 4.44 1nbaA1 VAL 47 HB -0.21 -0.01 0.14 -0.04 2.12 1.99 1nbaA1 VAL 47 HG13 -0.42 -0.02 -0.15 -0.04 0.97 0.34 1nbaA1 VAL 47 HG23 -0.04 0.01 -0.15 -0.04 0.95 0.73 1nbaA1 ILE 48 H -0.22 0.79 0.33 -0.55 8.25 8.60 1nbaA1 ILE 48 HA -0.25 0.29 0.91 -0.75 4.18 4.38 1nbaA1 ILE 48 HB -0.19 0.04 -0.20 -0.04 1.89 1.50 1nbaA1 ILE 48 HG12 -0.17 -0.08 -0.36 -0.04 1.49 0.84 1nbaA1 ILE 48 HG13 -0.14 0.04 -0.22 -0.04 1.21 0.85 1nbaA1 ILE 48 HG23 -0.16 0.00 -0.08 -0.04 0.93 0.66 1nbaA1 ILE 48 HD13 -0.31 -0.01 -0.16 -0.04 0.88 0.35 1nbaA1 HIS 49 H -0.37 0.68 0.29 -0.55 8.41 8.47 1nbaA1 HIS 49 HA -0.14 0.08 0.85 -0.75 4.63 4.67 1nbaA1 HIS 49 HB2 -0.42 -0.00 0.27 -0.04 3.26 3.07 1nbaA1 HIS 49 HB3 -0.13 -0.05 0.03 -0.04 3.20 3.01 1nbaA1 HIS 49 HD2 -1.47 0.05 -0.07 -0.04 6.97 5.44 1nbaA1 HIS 49 HE1 -0.09 0.00 -0.07 -0.04 7.75 7.55 1nbaA1 ILE 50 H -0.06 0.77 0.20 -0.55 8.25 8.61 1nbaA1 ILE 50 HA -0.13 -0.01 0.61 -0.75 4.18 3.90 1nbaA1 ILE 50 HB -0.09 -0.01 0.16 -0.04 1.89 1.91 1nbaA1 ILE 50 HG12 -0.09 0.16 0.02 -0.04 1.49 1.54 1nbaA1 ILE 50 HG13 -0.07 -0.01 -0.11 -0.04 1.21 0.97 1nbaA1 ILE 50 HG23 -0.14 0.00 -0.20 -0.04 0.93 0.55 1nbaA1 ILE 50 HD13 -0.13 -0.02 -0.15 -0.04 0.88 0.54 1nbaA1 ASP 51 H -0.21 0.23 0.22 -0.55 8.40 8.09 1nbaA1 ASP 51 HA -0.40 0.24 0.39 -0.75 4.63 4.11 1nbaA1 ASP 51 HB2 -0.86 0.18 -0.15 -0.04 2.71 1.84 1nbaA1 ASP 51 HB3 -2.46 -0.05 0.20 -0.04 2.70 0.34 1nbaA1 LEU 52 H -0.03 0.21 -0.27 -0.55 8.37 7.74 1nbaA1 LEU 52 HA 0.07 0.14 0.75 -0.75 4.35 4.55 1nbaA1 LEU 52 HB2 0.06 0.03 0.10 -0.04 1.64 1.79 1nbaA1 LEU 52 HB3 0.04 -0.03 0.12 -0.04 1.64 1.72 1nbaA1 LEU 52 HG -0.01 0.03 -0.25 -0.04 1.64 1.37 1nbaA1 LEU 52 HD13 -0.03 0.01 -0.06 -0.04 0.93 0.81 1nbaA1 LEU 52 HD23 0.03 0.02 -0.09 -0.04 0.89 0.81 1nbaA1 ALA 53 H 0.24 0.46 -0.49 -0.55 8.40 8.06 1nbaA1 ALA 53 HA 0.08 0.13 0.84 -0.75 4.34 4.64 1nbaA1 ALA 53 HB3 0.31 0.04 -0.14 -0.04 1.41 1.59 1nbaA1 ASN 54 H -0.02 0.74 0.10 -0.55 8.53 8.81 1nbaA1 ASN 54 HA 0.05 -0.08 0.19 -0.75 4.76 4.16 1nbaA1 ASN 54 HB2 -0.42 0.16 -0.03 -0.04 2.88 2.54 1nbaA1 ASN 54 HB3 -0.49 -0.05 -0.11 -0.04 2.79 2.11 1nbaA1 ASN 54 HD21 -0.44 -0.06 -0.11 -0.04 7.03 6.38 1nbaA1 ASN 54 HD22 -0.95 0.21 -0.05 -0.04 7.74 6.92 1nbaA1 ALA 55 H 0.08 0.51 -0.12 -0.55 8.40 8.33 1nbaA1 ALA 55 HA -0.13 0.06 0.41 -0.75 4.34 3.91 1nbaA1 ALA 55 HB3 -1.26 -0.03 -0.01 -0.04 1.41 0.07 1nbaA1 TRP 56 H 0.34 0.35 -0.23 -0.55 7.97 7.88 1nbaA1 TRP 56 HA 0.10 0.28 0.69 -0.75 4.62 4.94 1nbaA1 TRP 56 HB2 0.05 0.09 0.26 -0.04 3.23 3.59 1nbaA1 TRP 56 HB3 0.07 -0.09 0.08 -0.04 3.23 3.24 1nbaA1 TRP 56 HD1 0.15 -0.02 -0.01 -0.04 7.22 7.30 1nbaA1 TRP 56 HE1 0.37 -0.08 -0.08 -0.04 10.20 10.37 1nbaA1 TRP 56 HE3 -0.02 -0.01 -0.03 -0.04 7.59 7.49 1nbaA1 TRP 56 HZ2 -0.22 -0.01 -0.05 -0.04 7.44 7.13 1nbaA1 TRP 56 HZ3 -0.08 0.02 -0.02 -0.04 7.13 7.00 1nbaA1 TRP 56 HH2 -0.18 0.21 0.07 -0.04 7.19 7.24 1nbaA1 THR 57 H 0.28 0.49 0.09 -0.55 8.28 8.59 1nbaA1 THR 57 HA 0.16 0.10 0.45 -0.75 4.39 4.35 1nbaA1 THR 57 HB 0.09 -0.07 -0.02 -0.04 4.32 4.29 1nbaA1 THR 57 HG23 0.12 0.01 -0.09 -0.04 1.22 1.22 1nbaA1 GLN 58 H 0.22 0.52 -0.09 -0.55 8.47 8.57 1nbaA1 GLN 58 HA 0.16 0.08 0.76 -0.75 4.36 4.61 1nbaA1 GLN 58 HB2 0.50 0.18 0.09 -0.04 2.15 2.88 1nbaA1 GLN 58 HB3 0.31 0.04 0.08 -0.04 2.02 2.40 1nbaA1 GLN 58 HG2 0.10 -0.14 -0.10 -0.04 2.40 2.22 1nbaA1 GLN 58 HG3 0.11 -0.05 -0.02 -0.04 2.39 2.38 1nbaA1 GLN 58 HE21 0.07 -0.01 -0.06 -0.04 6.97 6.92 1nbaA1 GLN 58 HE22 0.06 -0.09 -0.17 -0.04 7.69 7.45 1nbaA1 PRO 59 HA 0.10 0.10 0.66 -0.51 4.44 4.79 1nbaA1 PRO 59 HB2 0.08 0.01 0.04 -0.04 2.28 2.36 1nbaA1 PRO 59 HB3 0.07 0.02 0.09 -0.04 2.02 2.16 1nbaA1 PRO 59 HG2 0.12 0.02 0.03 -0.04 2.03 2.16 1nbaA1 PRO 59 HG3 0.08 0.01 0.06 -0.04 2.03 2.14 1nbaA1 PRO 59 HD2 0.14 0.05 0.25 -0.04 3.68 4.08 1nbaA1 PRO 59 HD3 0.10 0.16 0.12 -0.04 3.65 4.00 1nbaA1 GLY 60 H 0.04 0.15 0.14 -0.55 8.43 8.21 1nbaA1 GLY 60 HA2 0.02 -0.01 0.31 -0.51 4.01 3.82 1nbaA1 GLY 60 HA3 0.14 0.11 0.47 -0.51 4.01 4.22 1nbaA1 HIS 61 H -0.07 0.18 -0.11 -0.55 8.41 7.87 1nbaA1 HIS 61 HA -0.58 0.21 0.89 -0.75 4.63 4.40 1nbaA1 HIS 61 HB2 -1.53 0.03 -0.06 -0.04 3.26 1.66 1nbaA1 HIS 61 HB3 -0.49 0.21 0.11 -0.04 3.20 3.00 1nbaA1 HIS 61 HD2 -2.54 -0.04 0.06 -0.04 6.97 4.40 1nbaA1 HIS 61 HE1 -0.34 -0.02 -0.12 -0.04 7.75 7.22 1nbaA1 PRO 62 HA -0.20 0.10 0.56 -0.51 4.44 4.39 1nbaA1 PRO 62 HB2 -0.25 0.02 0.08 -0.04 2.28 2.09 1nbaA1 PRO 62 HB3 -0.23 0.02 0.14 -0.04 2.02 1.90 1nbaA1 PRO 62 HG2 -0.36 0.04 0.10 -0.04 2.03 1.77 1nbaA1 PRO 62 HG3 -0.33 0.03 0.11 -0.04 2.03 1.80 1nbaA1 PRO 62 HD2 -1.35 0.13 0.28 -0.04 3.68 2.70 1nbaA1 PRO 62 HD3 -0.45 0.14 0.08 -0.04 3.65 3.39 1nbaA1 PHE 63 H 0.25 0.09 -0.43 -0.55 8.34 7.70 1nbaA1 PHE 63 HA -0.13 0.12 0.72 -0.75 4.62 4.59 1nbaA1 PHE 63 HB2 -0.66 0.05 -0.08 -0.04 3.15 2.41 1nbaA1 PHE 63 HB3 -0.99 -0.06 -0.02 -0.04 3.06 1.95 1nbaA1 PHE 63 HD2 0.11 -0.05 -0.12 -0.04 7.28 7.18 1nbaA1 PHE 63 HE2 -0.05 0.02 -0.14 -0.04 7.38 7.16 1nbaA1 PHE 63 HZ -0.20 -0.09 -0.28 -0.04 7.32 6.71 1nbaA1 SER 64 H -0.05 0.28 -0.20 -0.55 8.46 7.95 1nbaA1 SER 64 HA 0.03 0.17 0.42 -0.75 4.49 4.36 1nbaA1 SER 64 HB2 -0.01 -0.06 0.16 -0.04 3.95 4.00 1nbaA1 SER 64 HB3 0.05 -0.01 -0.03 -0.04 3.93 3.90 1nbaA1 CYS 65 H 0.15 0.69 0.34 -0.55 8.50 9.13 1nbaA1 CYS 65 HA 0.07 0.16 0.91 -0.75 4.58 4.97 1nbaA1 CYS 65 HB2 0.18 -0.01 0.12 -0.04 2.97 3.23 1nbaA1 CYS 65 HB3 0.11 0.01 0.08 -0.04 2.97 3.12 1nbaA1 PRO 66 HA 0.04 0.06 0.71 -0.51 4.44 4.74 1nbaA1 PRO 66 HB2 0.02 -0.05 0.12 -0.04 2.28 2.32 1nbaA1 PRO 66 HB3 0.02 0.04 0.15 -0.04 2.02 2.19 1nbaA1 PRO 66 HG2 0.01 0.01 0.13 -0.04 2.03 2.14 1nbaA1 PRO 66 HG3 0.00 0.05 0.11 -0.04 2.03 2.15 1nbaA1 PRO 66 HD2 0.03 0.19 0.41 -0.04 3.68 4.26 1nbaA1 PRO 66 HD3 0.02 0.18 0.07 -0.04 3.65 3.87 1nbaA1 GLY 67 H 0.03 0.14 0.16 -0.55 8.43 8.21 1nbaA1 GLY 67 HA2 0.02 -0.01 0.35 -0.51 4.01 3.87 1nbaA1 GLY 67 HA3 0.03 0.19 0.41 -0.51 4.01 4.13 1nbaA1 MET 68 H 0.05 0.25 -0.27 -0.55 8.47 7.94 1nbaA1 MET 68 HA 0.04 0.03 0.20 -0.75 4.52 4.05 1nbaA1 MET 68 HB2 0.06 0.03 0.12 -0.04 2.15 2.31 1nbaA1 MET 68 HB3 0.05 -0.04 0.08 -0.04 2.03 2.09 1nbaA1 MET 68 HG2 0.08 0.21 0.01 -0.04 2.63 2.89 1nbaA1 MET 68 HG3 0.09 0.16 0.15 -0.04 2.56 2.93 1nbaA1 MET 68 HE3 0.12 0.05 -0.16 -0.04 2.10 2.07 1nbaA1 GLU 69 H 0.03 0.01 -0.45 -0.55 8.60 7.64 1nbaA1 GLU 69 HA 0.02 0.08 0.29 -0.75 4.29 3.94 1nbaA1 GLU 69 HB2 0.02 -0.01 -0.02 -0.04 2.09 2.04 1nbaA1 GLU 69 HB3 0.02 0.06 0.04 -0.04 1.99 2.06 1nbaA1 GLU 69 HG2 0.02 0.05 0.02 -0.04 2.34 2.39 1nbaA1 GLU 69 HG3 0.03 0.05 0.02 -0.04 2.34 2.39 1nbaA1 THR 70 H 0.02 0.40 -0.12 -0.55 8.28 8.03 1nbaA1 THR 70 HA 0.02 0.11 0.76 -0.75 4.39 4.52 1nbaA1 THR 70 HB 0.02 0.12 0.15 -0.04 4.32 4.57 1nbaA1 THR 70 HG23 0.02 0.01 0.01 -0.04 1.22 1.21 1nbaA1 ILE 71 H 0.02 0.23 -0.05 -0.55 8.25 7.91 1nbaA1 ILE 71 HA 0.02 0.16 0.43 -0.75 4.18 4.04 1nbaA1 ILE 71 HB 0.03 -0.05 0.07 -0.04 1.89 1.90 1nbaA1 ILE 71 HG12 0.02 0.08 -0.18 -0.04 1.49 1.37 1nbaA1 ILE 71 HG13 0.03 -0.02 -0.07 -0.04 1.21 1.11 1nbaA1 ILE 71 HG23 0.02 -0.02 -0.13 -0.04 0.93 0.77 1nbaA1 ILE 71 HD13 0.04 0.00 -0.32 -0.04 0.88 0.56 1nbaA1 ILE 72 H 0.02 0.64 0.05 -0.55 8.25 8.41 1nbaA1 ILE 72 HA -0.01 -0.03 0.23 -0.75 4.18 3.62 1nbaA1 ILE 72 HB 0.01 0.13 0.09 -0.04 1.89 2.08 1nbaA1 ILE 72 HG12 0.03 0.12 0.15 -0.04 1.49 1.74 1nbaA1 ILE 72 HG13 0.02 -0.04 -0.02 -0.04 1.21 1.13 1nbaA1 ILE 72 HG23 0.00 -0.02 -0.18 -0.04 0.93 0.70 1nbaA1 ILE 72 HD13 0.02 -0.02 -0.06 -0.04 0.88 0.78 1nbaA1 PRO 73 HA 0.00 0.05 0.38 -0.51 4.44 4.37 1nbaA1 PRO 73 HB2 0.01 0.00 -0.01 -0.04 2.28 2.24 1nbaA1 PRO 73 HB3 0.01 0.02 0.09 -0.04 2.02 2.09 1nbaA1 PRO 73 HG2 0.01 0.09 0.02 -0.04 2.03 2.11 1nbaA1 PRO 73 HG3 0.01 0.11 0.10 -0.04 2.03 2.21 1nbaA1 PRO 73 HD2 0.01 0.02 -0.57 -0.04 3.68 3.10 1nbaA1 PRO 73 HD3 0.01 0.09 0.04 -0.04 3.65 3.76 1nbaA1 ASN 74 H 0.01 0.40 -0.30 -0.55 8.53 8.10 1nbaA1 ASN 74 HA 0.02 0.01 0.51 -0.75 4.76 4.55 1nbaA1 ASN 74 HB2 0.02 0.30 0.11 -0.04 2.88 3.27 1nbaA1 ASN 74 HB3 0.03 -0.13 -0.04 -0.04 2.79 2.60 1nbaA1 ASN 74 HD21 0.02 -0.11 0.04 -0.04 7.03 6.94 1nbaA1 ASN 74 HD22 0.02 0.55 0.11 -0.04 7.74 8.37 1nbaA1 VAL 75 H 0.00 0.62 -0.01 -0.55 8.24 8.30 1nbaA1 VAL 75 HA 0.02 -0.02 0.42 -0.75 4.13 3.79 1nbaA1 VAL 75 HB -0.06 0.15 0.13 -0.04 2.12 2.31 1nbaA1 VAL 75 HG13 -0.33 -0.01 -0.09 -0.04 0.97 0.50 1nbaA1 VAL 75 HG23 -0.01 0.03 0.01 -0.04 0.95 0.93 1nbaA1 GLN 76 H -0.02 0.56 -0.18 -0.55 8.47 8.30 1nbaA1 GLN 76 HA -0.02 0.01 0.32 -0.75 4.36 3.91 1nbaA1 GLN 76 HB2 -0.00 0.14 0.14 -0.04 2.15 2.39 1nbaA1 GLN 76 HB3 -0.00 -0.03 0.03 -0.04 2.02 1.97 1nbaA1 GLN 76 HG2 -0.02 0.04 0.02 -0.04 2.40 2.40 1nbaA1 GLN 76 HG3 -0.02 0.16 0.01 -0.04 2.39 2.49 1nbaA1 GLN 76 HE21 -0.00 -0.09 0.02 -0.04 6.97 6.85 1nbaA1 GLN 76 HE22 -0.01 0.09 0.07 -0.04 7.69 7.80 1nbaA1 ARG 77 H 0.01 0.40 -0.22 -0.55 8.46 8.09 1nbaA1 ARG 77 HA 0.01 0.01 0.41 -0.75 4.34 4.02 1nbaA1 ARG 77 HB2 0.02 0.11 0.16 -0.04 1.90 2.15 1nbaA1 ARG 77 HB3 0.02 -0.06 0.01 -0.04 1.80 1.73 1nbaA1 ARG 77 HG2 0.01 -0.03 0.03 -0.04 1.67 1.64 1nbaA1 ARG 77 HG3 0.01 0.35 0.14 -0.04 1.67 2.13 1nbaA1 ARG 77 HD2 0.01 -0.02 -0.05 -0.04 3.22 3.12 1nbaA1 ARG 77 HD3 0.02 -0.08 0.00 -0.04 3.22 3.12 1nbaA1 ILE 78 H 0.03 0.45 -0.19 -0.55 8.25 8.00 1nbaA1 ILE 78 HA 0.04 0.00 0.40 -0.75 4.18 3.87 1nbaA1 ILE 78 HB 0.09 0.18 0.20 -0.04 1.89 2.32 1nbaA1 ILE 78 HG12 0.07 -0.03 -0.02 -0.04 1.49 1.46 1nbaA1 ILE 78 HG13 0.05 0.02 0.04 -0.04 1.21 1.28 1nbaA1 ILE 78 HG23 0.07 -0.01 -0.15 -0.04 0.93 0.80 1nbaA1 ILE 78 HD13 0.06 -0.04 -0.05 -0.04 0.88 0.82 1nbaA1 ASN 79 H 0.03 0.64 -0.01 -0.55 8.53 8.64 1nbaA1 ASN 79 HA 0.05 -0.01 0.29 -0.75 4.76 4.34 1nbaA1 ASN 79 HB2 0.01 0.06 0.14 -0.04 2.88 3.05 1nbaA1 ASN 79 HB3 0.02 0.00 -0.02 -0.04 2.79 2.75 1nbaA1 ASN 79 HD21 -0.03 -0.00 -0.08 -0.04 7.03 6.88 1nbaA1 ASN 79 HD22 -0.00 0.01 -0.08 -0.04 7.74 7.63 1nbaA1 GLU 80 H 0.01 0.67 -0.12 -0.55 8.60 8.61 1nbaA1 GLU 80 HA -0.00 -0.02 0.30 -0.75 4.29 3.81 1nbaA1 GLU 80 HB2 0.00 0.12 0.15 -0.04 2.09 2.32 1nbaA1 GLU 80 HB3 -0.00 -0.05 0.01 -0.04 1.99 1.91 1nbaA1 GLU 80 HG2 -0.00 -0.06 0.02 -0.04 2.34 2.26 1nbaA1 GLU 80 HG3 0.00 0.03 0.07 -0.04 2.34 2.40 1nbaA1 ALA 81 H 0.01 0.45 -0.20 -0.55 8.40 8.12 1nbaA1 ALA 81 HA -0.01 0.03 0.39 -0.75 4.34 4.00 1nbaA1 ALA 81 HB3 -0.00 0.00 0.09 -0.04 1.41 1.46 1nbaA1 ALA 82 H -0.00 0.57 -0.11 -0.55 8.40 8.30 1nbaA1 ALA 82 HA -0.03 0.07 0.44 -0.75 4.34 4.06 1nbaA1 ALA 82 HB3 -0.03 0.00 0.01 -0.04 1.41 1.35 1nbaA1 ARG 83 H -0.02 0.74 0.07 -0.55 8.46 8.70 1nbaA1 ARG 83 HA -0.05 0.04 0.37 -0.75 4.34 3.95 1nbaA1 ARG 83 HB2 -0.01 0.09 0.12 -0.04 1.90 2.06 1nbaA1 ARG 83 HB3 -0.02 -0.05 0.01 -0.04 1.80 1.70 1nbaA1 ARG 83 HG2 -0.03 -0.02 0.02 -0.04 1.67 1.60 1nbaA1 ARG 83 HG3 -0.01 0.05 0.07 -0.04 1.67 1.74 1nbaA1 ARG 83 HD2 0.00 0.00 -0.13 -0.04 3.22 3.05 1nbaA1 ARG 83 HD3 -0.01 -0.05 -0.03 -0.04 3.22 3.09 1nbaA1 ALA 84 H -0.02 0.41 -0.34 -0.55 8.40 7.91 1nbaA1 ALA 84 HA -0.01 -0.05 0.33 -0.75 4.34 3.85 1nbaA1 ALA 84 HB3 -0.02 0.05 0.08 -0.04 1.41 1.49 1nbaA1 LYS 85 H -0.02 0.39 -0.43 -0.55 8.42 7.80 1nbaA1 LYS 85 HA 0.00 0.12 0.86 -0.75 4.32 4.54 1nbaA1 LYS 85 HB2 -0.02 -0.00 0.12 -0.04 1.87 1.93 1nbaA1 LYS 85 HB3 0.02 -0.02 0.14 -0.04 1.79 1.88 1nbaA1 LYS 85 HG2 -0.03 0.03 -0.05 -0.04 1.46 1.37 1nbaA1 LYS 85 HG3 -0.06 0.14 0.04 -0.04 1.46 1.54 1nbaA1 LYS 85 HD2 -0.02 0.08 -0.23 -0.04 1.69 1.48 1nbaA1 LYS 85 HD3 -0.02 -0.07 -0.17 -0.04 1.68 1.38 1nbaA1 LYS 85 HE2 -0.03 -0.17 -0.04 -0.04 2.99 2.71 1nbaA1 LYS 85 HE3 -0.06 0.20 0.01 -0.04 2.99 3.10 1nbaA1 GLY 86 H -0.03 0.44 -0.09 -0.55 8.43 8.20 1nbaA1 GLY 86 HA2 -0.05 0.02 0.31 -0.51 4.01 3.78 1nbaA1 GLY 86 HA3 0.01 -0.04 0.53 -0.51 4.01 4.00 1nbaA1 VAL 87 H -0.10 0.34 -0.09 -0.55 8.24 7.85 1nbaA1 VAL 87 HA -0.60 0.17 0.48 -0.75 4.13 3.43 1nbaA1 VAL 87 HB -0.10 -0.13 0.03 -0.04 2.12 1.88 1nbaA1 VAL 87 HG13 -0.09 0.06 -0.22 -0.04 0.97 0.69 1nbaA1 VAL 87 HG23 0.02 0.00 -0.04 -0.04 0.95 0.90 1nbaA1 PRO 88 HA -0.42 0.04 0.55 -0.51 4.44 4.10 1nbaA1 PRO 88 HB2 -0.14 -0.09 0.06 -0.04 2.28 2.07 1nbaA1 PRO 88 HB3 -0.50 -0.00 0.07 -0.04 2.02 1.54 1nbaA1 PRO 88 HG2 -0.30 0.07 0.07 -0.04 2.03 1.83 1nbaA1 PRO 88 HG3 -0.54 0.06 0.09 -0.04 2.03 1.60 1nbaA1 PRO 88 HD2 -0.60 0.31 0.37 -0.04 3.68 3.72 1nbaA1 PRO 88 HD3 -1.87 0.21 0.31 -0.04 3.65 2.26 1nbaA1 VAL 89 H -0.43 0.25 0.25 -0.55 8.24 7.76 1nbaA1 VAL 89 HA -0.24 0.20 0.94 -0.75 4.13 4.28 1nbaA1 VAL 89 HB -0.11 -0.06 0.11 -0.04 2.12 2.01 1nbaA1 VAL 89 HG13 -0.21 -0.01 -0.11 -0.04 0.97 0.59 1nbaA1 VAL 89 HG23 -0.11 0.07 -0.18 -0.04 0.95 0.69 1nbaA1 PHE 90 H -0.14 0.71 0.43 -0.55 8.34 8.79 1nbaA1 PHE 90 HA -0.13 0.18 1.01 -0.75 4.62 4.93 1nbaA1 PHE 90 HB2 -0.26 -0.04 0.10 -0.04 3.15 2.91 1nbaA1 PHE 90 HB3 -0.21 -0.02 0.03 -0.04 3.06 2.82 1nbaA1 PHE 90 HD2 -0.34 0.06 -0.12 -0.04 7.28 6.84 1nbaA1 PHE 90 HE2 -1.01 0.03 -0.10 -0.04 7.38 6.26 1nbaA1 PHE 90 HZ -0.34 0.06 -0.10 -0.04 7.32 6.89 1nbaA1 TYR 91 H 0.19 0.77 0.48 -0.55 8.29 9.18 1nbaA1 TYR 91 HA 0.02 0.13 1.06 -0.75 4.56 5.02 1nbaA1 TYR 91 HB2 -0.02 -0.03 0.15 -0.04 3.06 3.12 1nbaA1 TYR 91 HB3 -0.01 0.00 0.07 -0.04 2.98 3.00 1nbaA1 TYR 91 HD2 -0.02 0.00 -0.14 -0.04 7.15 6.96 1nbaA1 TYR 91 HE2 -0.07 -0.01 -0.08 -0.04 6.85 6.65 1nbaA1 THR 92 H 0.00 0.43 0.39 -0.55 8.28 8.55 1nbaA1 THR 92 HA -0.01 0.31 1.16 -0.75 4.39 5.09 1nbaA1 THR 92 HB -0.09 0.08 0.05 -0.04 4.32 4.32 1nbaA1 THR 92 HG23 -0.12 0.00 -0.16 -0.04 1.22 0.91 1nbaA1 THR 93 H -0.04 0.68 0.39 -0.55 8.28 8.77 1nbaA1 THR 93 HA -0.12 -0.01 0.57 -0.75 4.39 4.08 1nbaA1 THR 93 HB 0.02 0.02 -0.15 -0.04 4.32 4.16 1nbaA1 THR 93 HG23 0.01 0.02 -0.03 -0.04 1.22 1.18 1nbaA1 ASN 94 H 0.05 0.17 0.04 -0.55 8.53 8.24 1nbaA1 ASN 94 HA -0.04 0.25 0.76 -0.75 4.76 4.98 1nbaA1 ASN 94 HB2 0.03 -0.03 -0.05 -0.04 2.88 2.79 1nbaA1 ASN 94 HB3 0.39 -0.04 0.14 -0.04 2.79 3.24 1nbaA1 ASN 94 HD21 0.57 -0.00 -0.24 -0.04 7.03 7.31 1nbaA1 ASN 94 HD22 0.20 -0.04 -0.18 -0.04 7.74 7.69 1nbaA1 VAL 95 H -0.20 0.39 0.23 -0.55 8.24 8.11 1nbaA1 VAL 95 HA -0.12 0.27 0.84 -0.75 4.13 4.36 1nbaA1 VAL 95 HB -0.00 -0.03 -0.32 -0.04 2.12 1.72 1nbaA1 VAL 95 HG13 0.06 -0.04 -0.41 -0.04 0.97 0.53 1nbaA1 VAL 95 HG23 -0.03 -0.02 -0.13 -0.04 0.95 0.73 1nbaA1 TYR 96 H 0.09 0.66 0.24 -0.55 8.29 8.73 1nbaA1 TYR 96 HA 0.06 0.15 0.94 -0.75 4.56 4.96 1nbaA1 TYR 96 HB2 0.05 0.07 -0.06 -0.04 3.06 3.08 1nbaA1 TYR 96 HB3 0.05 -0.16 -0.18 -0.04 2.98 2.64 1nbaA1 TYR 96 HD2 0.06 0.04 -0.14 -0.04 7.15 7.08 1nbaA1 TYR 96 HE2 0.13 0.10 -0.00 -0.04 6.85 7.03 1nbaA1 ARG 97 H 0.12 0.21 0.15 -0.55 8.46 8.38 1nbaA1 ARG 97 HA 0.06 0.11 0.70 -0.75 4.34 4.45 1nbaA1 ARG 97 HB2 0.06 0.01 0.13 -0.04 1.90 2.06 1nbaA1 ARG 97 HB3 0.05 0.03 0.05 -0.04 1.80 1.89 1nbaA1 ARG 97 HG2 0.04 -0.02 0.01 -0.04 1.67 1.66 1nbaA1 ARG 97 HG3 0.03 0.06 0.03 -0.04 1.67 1.75 1nbaA1 ARG 97 HD2 0.03 0.03 0.01 -0.04 3.22 3.25 1nbaA1 ARG 97 HD3 0.04 -0.02 0.02 -0.04 3.22 3.22 1nbaA1 ASN 98 H 0.11 0.07 0.00 -0.55 8.53 8.17 1nbaA1 ASN 98 HA 0.04 0.22 0.92 -0.75 4.76 5.18 1nbaA1 ASN 98 HB2 0.03 0.11 -0.12 -0.04 2.88 2.87 1nbaA1 ASN 98 HB3 0.04 0.05 0.23 -0.04 2.79 3.06 1nbaA1 ASN 98 HD21 -0.00 -0.06 -0.15 -0.04 7.03 6.78 1nbaA1 ASN 98 HD22 0.01 0.15 -0.41 -0.04 7.74 7.45 1nbaA1 ARG 99 H 0.02 0.28 -0.03 -0.55 8.46 8.18 1nbaA1 ARG 99 HA -0.07 0.12 0.51 -0.75 4.34 4.14 1nbaA1 ARG 99 HB2 0.02 0.06 0.06 -0.04 1.90 2.00 1nbaA1 ARG 99 HB3 -0.01 -0.00 0.18 -0.04 1.80 1.92 1nbaA1 ARG 99 HG2 0.05 0.01 -0.20 -0.04 1.67 1.50 1nbaA1 ARG 99 HG3 0.11 -0.07 -0.34 -0.04 1.67 1.33 1nbaA1 ARG 99 HD2 0.07 0.21 -0.01 -0.04 3.22 3.45 1nbaA1 ARG 99 HD3 0.15 0.02 -0.36 -0.04 3.22 2.99 1nbaA1 ASP 100 H -0.05 0.17 -0.35 -0.55 8.40 7.62 1nbaA1 ASP 100 HA -0.10 0.23 0.99 -0.75 4.63 5.00 1nbaA1 ASP 100 HB2 -0.03 0.09 -0.01 -0.04 2.71 2.72 1nbaA1 ASP 100 HB3 -0.03 -0.02 0.11 -0.04 2.70 2.72 1nbaA1 ALA 101 H -0.30 0.26 0.07 -0.55 8.40 7.89 1nbaA1 ALA 101 HA -0.28 0.06 0.30 -0.75 4.34 3.66 1nbaA1 ALA 101 HB3 -0.61 0.03 0.04 -0.04 1.41 0.83 1nbaA1 SER 102 H -0.08 0.01 -0.33 -0.55 8.46 7.51 1nbaA1 SER 102 HA -0.03 0.17 0.56 -0.75 4.49 4.44 1nbaA1 SER 102 HB2 -0.02 -0.01 -0.07 -0.04 3.95 3.81 1nbaA1 SER 102 HB3 -0.01 0.04 0.09 -0.04 3.93 4.01 1nbaA1 SER 103 H -0.05 0.47 -0.29 -0.55 8.46 8.05 1nbaA1 SER 103 HA -0.01 0.11 0.66 -0.75 4.49 4.50 1nbaA1 SER 103 HB2 -0.02 -0.01 0.02 -0.04 3.95 3.91 1nbaA1 SER 103 HB3 -0.03 0.14 0.10 -0.04 3.93 4.10 1nbaA1 GLY 104 H -0.00 0.16 0.17 -0.55 8.43 8.21 1nbaA1 GLY 104 HA2 0.00 0.14 0.32 -0.51 4.01 3.97 1nbaA1 GLY 104 HA3 0.00 0.04 0.32 -0.51 4.01 3.86 1nbaA1 THR 105 H 0.00 -0.02 -0.32 -0.55 8.28 7.40 1nbaA1 THR 105 HA 0.02 0.28 0.82 -0.75 4.39 4.76 1nbaA1 THR 105 HB 0.02 0.00 0.14 -0.04 4.32 4.44 1nbaA1 THR 105 HG23 0.01 0.00 -0.08 -0.04 1.22 1.11 1nbaA1 ASN 106 H -0.00 0.39 -0.23 -0.55 8.53 8.14 1nbaA1 ASN 106 HA 0.01 0.02 0.57 -0.75 4.76 4.60 1nbaA1 ASN 106 HB2 -0.07 -0.04 -0.01 -0.04 2.88 2.73 1nbaA1 ASN 106 HB3 -0.05 0.17 0.15 -0.04 2.79 3.03 1nbaA1 ASN 106 HD21 -0.03 -0.07 0.02 -0.04 7.03 6.90 1nbaA1 ASN 106 HD22 -0.04 0.43 0.10 -0.04 7.74 8.19 1nbaA1 ASP 107 H 0.08 0.22 0.24 -0.55 8.40 8.38 1nbaA1 ASP 107 HA 0.09 0.27 0.87 -0.75 4.63 5.11 1nbaA1 ASP 107 HB2 0.18 0.06 0.20 -0.04 2.71 3.11 1nbaA1 ASP 107 HB3 0.10 0.10 0.02 -0.04 2.70 2.88 1nbaA1 MET 108 H -0.01 0.10 -0.23 -0.55 8.47 7.78 1nbaA1 MET 108 HA -0.08 0.26 0.68 -0.75 4.52 4.63 1nbaA1 MET 108 HB2 -0.16 0.05 -0.06 -0.04 2.15 1.94 1nbaA1 MET 108 HB3 -0.21 -0.08 -0.01 -0.04 2.03 1.69 1nbaA1 MET 108 HG2 -0.99 0.08 -0.19 -0.04 2.63 1.49 1nbaA1 MET 108 HG3 -0.19 0.01 -0.07 -0.04 2.56 2.27 1nbaA1 MET 108 HE3 -0.43 0.03 -0.18 -0.04 2.10 1.47 1nbaA1 GLY 109 H 0.04 0.09 -0.17 -0.55 8.43 7.84 1nbaA1 GLY 109 HA2 0.06 0.12 0.25 -0.51 4.01 3.93 1nbaA1 GLY 109 HA3 0.10 0.04 0.20 -0.51 4.01 3.85 1nbaA1 LEU 110 H 0.12 0.16 0.17 -0.55 8.37 8.27 1nbaA1 LEU 110 HA 0.16 0.17 0.59 -0.75 4.35 4.52 1nbaA1 LEU 110 HB2 0.10 0.01 0.12 -0.04 1.64 1.84 1nbaA1 LEU 110 HB3 0.12 0.03 0.12 -0.04 1.64 1.87 1nbaA1 LEU 110 HG 0.08 -0.04 -0.04 -0.04 1.64 1.59 1nbaA1 LEU 110 HD13 0.05 0.01 0.01 -0.04 0.93 0.97 1nbaA1 LEU 110 HD23 0.08 0.02 -0.02 -0.04 0.89 0.93 1nbaA1 TRP 111 H 0.34 0.40 -0.07 -0.55 7.97 8.08 1nbaA1 TRP 111 HA 0.08 0.06 0.36 -0.75 4.62 4.37 1nbaA1 TRP 111 HB2 0.12 0.04 0.17 -0.04 3.23 3.52 1nbaA1 TRP 111 HB3 0.12 0.08 0.08 -0.04 3.23 3.47 1nbaA1 TRP 111 HD1 0.08 0.03 0.09 -0.04 7.22 7.38 1nbaA1 TRP 111 HE1 0.10 0.03 0.00 -0.04 10.20 10.30 1nbaA1 TRP 111 HE3 0.30 0.25 -0.06 -0.04 7.59 8.04 1nbaA1 TRP 111 HZ2 0.17 -0.01 -0.03 -0.04 7.44 7.53 1nbaA1 TRP 111 HZ3 0.22 0.11 -0.36 -0.04 7.13 7.05 1nbaA1 TRP 111 HH2 0.21 -0.01 -0.10 -0.04 7.19 7.24 1nbaA1 TYR 112 H 0.28 0.32 -0.32 -0.55 8.29 8.01 1nbaA1 TYR 112 HA -0.07 0.04 0.51 -0.75 4.56 4.28 1nbaA1 TYR 112 HB2 -0.09 -0.09 0.02 -0.04 3.06 2.86 1nbaA1 TYR 112 HB3 -0.00 0.21 -0.05 -0.04 2.98 3.10 1nbaA1 TYR 112 HD2 -0.04 -0.03 -0.07 -0.04 7.15 6.98 1nbaA1 TYR 112 HE2 -0.02 0.01 -0.03 -0.04 6.85 6.77 1nbaA1 SER 113 H 0.13 0.48 -0.46 -0.55 8.46 8.07 1nbaA1 SER 113 HA -0.21 0.11 0.63 -0.75 4.49 4.27 1nbaA1 SER 113 HB2 0.06 0.05 0.05 -0.04 3.95 4.07 1nbaA1 SER 113 HB3 0.00 -0.04 0.16 -0.04 3.93 4.01 1nbaA1 LYS 114 H -0.03 0.35 -0.36 -0.55 8.42 7.82 1nbaA1 LYS 114 HA -0.02 0.17 0.95 -0.75 4.32 4.67 1nbaA1 LYS 114 HB2 0.22 0.00 0.11 -0.04 1.87 2.16 1nbaA1 LYS 114 HB3 0.10 -0.05 -0.01 -0.04 1.79 1.79 1nbaA1 LYS 114 HG2 0.08 0.09 -0.25 -0.04 1.46 1.34 1nbaA1 LYS 114 HG3 0.17 -0.06 -0.04 -0.04 1.46 1.48 1nbaA1 LYS 114 HD2 0.08 -0.05 0.03 -0.04 1.69 1.71 1nbaA1 LYS 114 HD3 0.02 0.05 0.17 -0.04 1.68 1.88 1nbaA1 LYS 114 HE2 0.04 0.06 0.03 -0.04 2.99 3.07 1nbaA1 LYS 114 HE3 0.06 -0.04 0.01 -0.04 2.99 2.98 1nbaA1 ILE 115 H -0.23 0.53 0.29 -0.55 8.25 8.29 1nbaA1 ILE 115 HA -0.19 0.25 0.91 -0.75 4.18 4.40 1nbaA1 ILE 115 HB -0.31 0.04 0.03 -0.04 1.89 1.61 1nbaA1 ILE 115 HG12 -1.42 0.02 0.01 -0.04 1.49 0.06 1nbaA1 ILE 115 HG13 -0.46 -0.13 -0.33 -0.04 1.21 0.25 1nbaA1 ILE 115 HG23 -0.22 -0.01 -0.15 -0.04 0.93 0.51 1nbaA1 ILE 115 HD13 -0.86 0.00 -0.13 -0.04 0.88 -0.15 1nbaA1 PRO 116 HA -0.07 0.13 0.47 -0.51 4.44 4.46 1nbaA1 PRO 116 HB2 -0.02 -0.04 0.17 -0.04 2.28 2.35 1nbaA1 PRO 116 HB3 -0.10 0.08 0.07 -0.04 2.02 2.02 1nbaA1 PRO 116 HG2 0.01 0.01 0.04 -0.04 2.03 2.05 1nbaA1 PRO 116 HG3 -0.21 0.08 0.07 -0.04 2.03 1.93 1nbaA1 PRO 116 HD2 -0.34 0.10 0.12 -0.04 3.68 3.52 1nbaA1 PRO 116 HD3 -0.21 0.18 0.17 -0.04 3.65 3.75 1nbaA1 THR 117 H -0.04 0.52 0.04 -0.55 8.28 8.26 1nbaA1 THR 117 HA 0.05 0.09 0.19 -0.75 4.39 3.96 1nbaA1 THR 117 HB -0.70 0.02 -0.04 -0.04 4.32 3.56 1nbaA1 THR 117 HG23 -0.07 0.04 -0.17 -0.04 1.22 0.99 1nbaA1 GLU 118 H 0.09 0.11 -0.30 -0.55 8.60 7.95 1nbaA1 GLU 118 HA 0.01 0.01 0.32 -0.75 4.29 3.88 1nbaA1 GLU 118 HB2 0.04 0.05 -0.21 -0.04 2.09 1.93 1nbaA1 GLU 118 HB3 0.04 0.03 0.14 -0.04 1.99 2.16 1nbaA1 GLU 118 HG2 0.12 0.01 0.01 -0.04 2.34 2.44 1nbaA1 GLU 118 HG3 0.27 -0.02 0.05 -0.04 2.34 2.59 1nbaA1 THR 119 H 0.05 0.49 -0.39 -0.55 8.28 7.89 1nbaA1 THR 119 HA 0.00 0.13 0.79 -0.75 4.39 4.57 1nbaA1 THR 119 HB -0.22 -0.05 0.18 -0.04 4.32 4.19 1nbaA1 THR 119 HG23 -0.07 -0.02 -0.00 -0.04 1.22 1.09 1nbaA1 LEU 120 H 0.10 0.41 -0.33 -0.55 8.37 8.00 1nbaA1 LEU 120 HA -0.01 0.18 0.89 -0.75 4.35 4.66 1nbaA1 LEU 120 HB2 0.20 0.06 0.18 -0.04 1.64 2.03 1nbaA1 LEU 120 HB3 -0.03 0.08 0.17 -0.04 1.64 1.83 1nbaA1 LEU 120 HG -0.31 -0.09 -0.31 -0.04 1.64 0.89 1nbaA1 LEU 120 HD13 -0.66 0.03 -0.07 -0.04 0.93 0.19 1nbaA1 LEU 120 HD23 -0.81 0.02 -0.09 -0.04 0.89 -0.04 1nbaA1 PRO 121 HA 0.11 0.15 0.55 -0.51 4.44 4.74 1nbaA1 PRO 121 HB2 0.11 -0.03 -0.00 -0.04 2.28 2.32 1nbaA1 PRO 121 HB3 0.09 0.04 0.09 -0.04 2.02 2.20 1nbaA1 PRO 121 HG2 0.15 -0.01 0.02 -0.04 2.03 2.15 1nbaA1 PRO 121 HG3 0.10 0.09 -0.05 -0.04 2.03 2.13 1nbaA1 PRO 121 HD2 0.18 -0.05 0.10 -0.04 3.68 3.87 1nbaA1 PRO 121 HD3 0.11 0.44 -0.43 -0.04 3.65 3.73 1nbaA1 ALA 122 H 0.07 0.49 0.18 -0.55 8.40 8.61 1nbaA1 ALA 122 HA 0.03 0.05 0.45 -0.75 4.34 4.12 1nbaA1 ALA 122 HB3 0.03 -0.00 -0.10 -0.04 1.41 1.29 1nbaA1 ASP 123 H 0.03 0.13 0.06 -0.55 8.40 8.07 1nbaA1 ASP 123 HA 0.02 0.03 0.28 -0.75 4.63 4.20 1nbaA1 ASP 123 HB2 0.03 0.19 -0.19 -0.04 2.71 2.70 1nbaA1 ASP 123 HB3 0.02 -0.02 0.09 -0.04 2.70 2.75 1nbaA1 SER 124 H 0.07 0.29 -0.69 -0.55 8.46 7.59 1nbaA1 SER 124 HA 0.06 0.17 0.76 -0.75 4.49 4.73 1nbaA1 SER 124 HB2 0.18 -0.15 0.11 -0.04 3.95 4.05 1nbaA1 SER 124 HB3 0.13 0.08 0.04 -0.04 3.93 4.14 1nbaA1 TYR 125 H 0.04 0.18 0.11 -0.55 8.29 8.07 1nbaA1 TYR 125 HA -0.16 0.11 0.35 -0.75 4.56 4.10 1nbaA1 TYR 125 HB2 -0.31 0.05 0.13 -0.04 3.06 2.89 1nbaA1 TYR 125 HB3 -0.73 -0.05 0.14 -0.04 2.98 2.30 1nbaA1 TYR 125 HD2 -1.25 0.00 -0.06 -0.04 7.15 5.81 1nbaA1 TYR 125 HE2 -0.49 0.04 -0.06 -0.04 6.85 6.30 1nbaA1 TRP 126 H -0.13 0.12 -0.15 -0.55 7.97 7.26 1nbaA1 TRP 126 HA -0.24 -0.01 0.15 -0.75 4.62 3.76 1nbaA1 TRP 126 HB2 -0.08 0.07 0.01 -0.04 3.23 3.18 1nbaA1 TRP 126 HB3 -0.40 0.00 0.03 -0.04 3.23 2.82 1nbaA1 TRP 126 HD1 0.11 0.01 0.04 -0.04 7.22 7.34 1nbaA1 TRP 126 HE1 0.13 0.02 0.02 -0.04 10.20 10.34 1nbaA1 TRP 126 HE3 -0.13 -0.12 -0.68 -0.04 7.59 6.62 1nbaA1 TRP 126 HZ2 0.11 0.01 -0.05 -0.04 7.44 7.47 1nbaA1 TRP 126 HZ3 0.12 0.13 -0.21 -0.04 7.13 7.13 1nbaA1 TRP 126 HH2 0.13 0.16 -0.12 -0.04 7.19 7.32 1nbaA1 ALA 127 H 0.07 0.32 -0.71 -0.55 8.40 7.53 1nbaA1 ALA 127 HA 0.11 0.04 0.35 -0.75 4.34 4.09 1nbaA1 ALA 127 HB3 0.05 0.08 -0.03 -0.04 1.41 1.46 1nbaA1 GLN 128 H -0.11 0.58 -0.12 -0.55 8.47 8.27 1nbaA1 GLN 128 HA -0.05 0.05 0.49 -0.75 4.36 4.10 1nbaA1 GLN 128 HB2 -0.21 0.01 0.07 -0.04 2.15 1.98 1nbaA1 GLN 128 HB3 -0.10 0.03 0.07 -0.04 2.02 1.98 1nbaA1 GLN 128 HG2 -0.05 -0.03 -0.07 -0.04 2.40 2.22 1nbaA1 GLN 128 HG3 -0.07 0.14 -0.03 -0.04 2.39 2.39 1nbaA1 GLN 128 HE21 -0.02 -0.03 -0.03 -0.04 6.97 6.86 1nbaA1 GLN 128 HE22 -0.05 0.02 -0.02 -0.04 7.69 7.60 1nbaA1 ILE 129 H -0.09 0.12 0.13 -0.55 8.25 7.86 1nbaA1 ILE 129 HA -0.01 0.07 0.55 -0.75 4.18 4.03 1nbaA1 ILE 129 HB -0.20 -0.02 0.05 -0.04 1.89 1.67 1nbaA1 ILE 129 HG12 -0.11 -0.04 0.01 -0.04 1.49 1.31 1nbaA1 ILE 129 HG13 -0.29 0.03 -0.03 -0.04 1.21 0.88 1nbaA1 ILE 129 HG23 -0.22 0.07 -0.14 -0.04 0.93 0.61 1nbaA1 ILE 129 HD13 0.05 -0.01 -0.20 -0.04 0.88 0.67 1nbaA1 ASP 130 H 0.00 0.58 0.27 -0.55 8.40 8.70 1nbaA1 ASP 130 HA -0.06 -0.01 0.30 -0.75 4.63 4.12 1nbaA1 ASP 130 HB2 0.03 0.07 -0.07 -0.04 2.71 2.69 1nbaA1 ASP 130 HB3 0.01 0.01 0.01 -0.04 2.70 2.69 1nbaA1 ASP 131 H -0.04 0.12 0.14 -0.55 8.40 8.07 1nbaA1 ASP 131 HA -0.05 0.14 0.24 -0.75 4.63 4.21 1nbaA1 ASP 131 HB2 -0.01 -0.05 0.10 -0.04 2.71 2.71 1nbaA1 ASP 131 HB3 -0.02 0.05 0.04 -0.04 2.70 2.73 1nbaA1 ARG 132 H -0.01 0.02 -0.24 -0.55 8.46 7.68 1nbaA1 ARG 132 HA -0.01 0.09 0.35 -0.75 4.34 4.01 1nbaA1 ARG 132 HB2 0.00 -0.03 -0.07 -0.04 1.90 1.76 1nbaA1 ARG 132 HB3 -0.00 0.04 -0.02 -0.04 1.80 1.77 1nbaA1 ARG 132 HG2 0.00 0.04 -0.00 -0.04 1.67 1.67 1nbaA1 ARG 132 HG3 0.01 -0.08 -0.00 -0.04 1.67 1.55 1nbaA1 ARG 132 HD2 0.01 0.01 -0.05 -0.04 3.22 3.16 1nbaA1 ARG 132 HD3 0.02 0.01 -0.03 -0.04 3.22 3.17 1nbaA1 ILE 133 H -0.02 0.41 -0.54 -0.55 8.25 7.54 1nbaA1 ILE 133 HA -0.01 0.18 0.73 -0.75 4.18 4.33 1nbaA1 ILE 133 HB 0.02 -0.00 0.07 -0.04 1.89 1.94 1nbaA1 ILE 133 HG12 -0.00 -0.16 -0.12 -0.04 1.49 1.16 1nbaA1 ILE 133 HG13 0.02 0.19 -0.15 -0.04 1.21 1.23 1nbaA1 ILE 133 HG23 -0.05 -0.04 -0.23 -0.04 0.93 0.58 1nbaA1 ILE 133 HD13 0.02 -0.00 -0.00 -0.04 0.88 0.85 1nbaA1 ALA 134 H -0.05 0.28 -0.25 -0.55 8.40 7.84 1nbaA1 ALA 134 HA -0.16 0.02 0.22 -0.75 4.34 3.66 1nbaA1 ALA 134 HB3 -0.07 -0.01 0.03 -0.04 1.41 1.33 1nbaA1 PRO 135 HA -0.15 0.02 0.42 -0.51 4.44 4.22 1nbaA1 PRO 135 HB2 -0.21 -0.01 -0.03 -0.04 2.28 1.99 1nbaA1 PRO 135 HB3 -0.27 0.04 -0.03 -0.04 2.02 1.73 1nbaA1 PRO 135 HG2 -0.45 -0.04 0.00 -0.04 2.03 1.50 1nbaA1 PRO 135 HG3 -1.51 0.05 0.00 -0.04 2.03 0.52 1nbaA1 PRO 135 HD2 -0.25 0.04 0.13 -0.04 3.68 3.56 1nbaA1 PRO 135 HD3 -0.41 0.11 0.11 -0.04 3.65 3.41 1nbaA1 ALA 136 H 0.01 0.09 0.12 -0.55 8.40 8.07 1nbaA1 ALA 136 HA -0.04 0.14 0.67 -0.75 4.34 4.36 1nbaA1 ALA 136 HB3 -0.02 0.01 0.04 -0.04 1.41 1.40 1nbaA1 ASP 137 H -0.04 0.12 0.11 -0.55 8.40 8.05 1nbaA1 ASP 137 HA -0.05 0.02 0.43 -0.75 4.63 4.28 1nbaA1 ASP 137 HB2 -0.03 0.01 0.17 -0.04 2.71 2.82 1nbaA1 ASP 137 HB3 -0.03 0.03 0.08 -0.04 2.70 2.73 1nbaA1 GLY 138 H -0.05 0.14 0.22 -0.55 8.43 8.19 1nbaA1 GLY 138 HA2 -0.06 -0.03 0.31 -0.51 4.01 3.71 1nbaA1 GLY 138 HA3 -0.07 0.16 0.52 -0.51 4.01 4.10 1nbaA1 GLU 139 H -0.08 0.42 -0.10 -0.55 8.60 8.30 1nbaA1 GLU 139 HA -0.23 0.15 0.73 -0.75 4.29 4.18 1nbaA1 GLU 139 HB2 0.01 -0.05 0.05 -0.04 2.09 2.05 1nbaA1 GLU 139 HB3 0.08 0.06 0.02 -0.04 1.99 2.11 1nbaA1 GLU 139 HG2 -0.10 0.07 -0.07 -0.04 2.34 2.20 1nbaA1 GLU 139 HG3 -0.04 0.08 -0.20 -0.04 2.34 2.13 1nbaA1 VAL 140 H -0.33 0.47 0.40 -0.55 8.24 8.23 1nbaA1 VAL 140 HA -0.08 0.13 0.73 -0.75 4.13 4.15 1nbaA1 VAL 140 HB -0.30 -0.05 0.18 -0.04 2.12 1.91 1nbaA1 VAL 140 HG13 0.02 -0.02 -0.17 -0.04 0.97 0.76 1nbaA1 VAL 140 HG23 -0.46 0.03 -0.05 -0.04 0.95 0.43 1nbaA1 VAL 141 H -0.00 0.21 0.21 -0.55 8.24 8.11 1nbaA1 VAL 141 HA 0.09 0.17 0.95 -0.75 4.13 4.58 1nbaA1 VAL 141 HB -0.02 -0.03 0.11 -0.04 2.12 2.14 1nbaA1 VAL 141 HG13 -0.01 -0.01 -0.15 -0.04 0.97 0.76 1nbaA1 VAL 141 HG23 -0.11 0.01 -0.08 -0.04 0.95 0.73 1nbaA1 ILE 142 H 0.04 0.69 0.39 -0.55 8.25 8.82 1nbaA1 ILE 142 HA 0.04 0.10 0.91 -0.75 4.18 4.47 1nbaA1 ILE 142 HB -0.02 0.01 0.16 -0.04 1.89 2.00 1nbaA1 ILE 142 HG12 0.12 -0.01 -0.06 -0.04 1.49 1.50 1nbaA1 ILE 142 HG13 0.09 -0.03 -0.47 -0.04 1.21 0.76 1nbaA1 ILE 142 HG23 -0.03 -0.01 -0.10 -0.04 0.93 0.76 1nbaA1 ILE 142 HD13 -0.01 -0.01 -0.08 -0.04 0.88 0.73 1nbaA1 GLU 143 H 0.01 0.17 0.20 -0.55 8.60 8.42 1nbaA1 GLU 143 HA -0.02 0.20 0.96 -0.75 4.29 4.68 1nbaA1 GLU 143 HB2 -0.01 -0.02 0.18 -0.04 2.09 2.20 1nbaA1 GLU 143 HB3 -0.03 0.06 0.07 -0.04 1.99 2.04 1nbaA1 GLU 143 HG2 -0.01 0.03 0.01 -0.04 2.34 2.33 1nbaA1 GLU 143 HG3 -0.00 -0.01 -0.05 -0.04 2.34 2.25 1nbaA1 LYS 144 H -0.06 0.55 0.44 -0.55 8.42 8.80 1nbaA1 LYS 144 HA -0.03 0.20 0.85 -0.75 4.32 4.59 1nbaA1 LYS 144 HB2 -0.05 0.08 0.03 -0.04 1.87 1.89 1nbaA1 LYS 144 HB3 -0.06 -0.03 -0.21 -0.04 1.79 1.44 1nbaA1 LYS 144 HG2 -0.06 -0.03 -0.25 -0.04 1.46 1.08 1nbaA1 LYS 144 HG3 -0.00 -0.01 -0.29 -0.04 1.46 1.12 1nbaA1 LYS 144 HD2 -0.07 0.28 -0.30 -0.04 1.69 1.56 1nbaA1 LYS 144 HD3 -0.10 -0.10 -0.14 -0.04 1.68 1.29 1nbaA1 LYS 144 HE2 -0.09 -0.03 -0.14 -0.04 2.99 2.69 1nbaA1 LYS 144 HE3 -0.13 -0.17 -0.22 -0.04 2.99 2.44 1nbaA1 ASN 145 H 0.01 0.18 0.15 -0.55 8.53 8.32 1nbaA1 ASN 145 HA -0.10 0.27 1.12 -0.75 4.76 5.29 1nbaA1 ASN 145 HB2 0.12 -0.02 -0.03 -0.04 2.88 2.91 1nbaA1 ASN 145 HB3 0.37 0.08 0.15 -0.04 2.79 3.35 1nbaA1 ASN 145 HD21 -0.01 -0.11 -0.05 -0.04 7.03 6.81 1nbaA1 ASN 145 HD22 -0.24 0.30 -0.13 -0.04 7.74 7.63 1nbaA1 ARG 146 H 0.01 0.19 0.08 -0.55 8.46 8.18 1nbaA1 ARG 146 HA -0.22 0.15 0.78 -0.75 4.34 4.30 1nbaA1 ARG 146 HB2 -0.12 0.12 -0.02 -0.04 1.90 1.84 1nbaA1 ARG 146 HB3 -0.29 -0.12 0.08 -0.04 1.80 1.43 1nbaA1 ARG 146 HG2 0.02 -0.01 -0.34 -0.04 1.67 1.31 1nbaA1 ARG 146 HG3 -0.05 -0.02 -0.09 -0.04 1.67 1.48 1nbaA1 ARG 146 HD2 -0.17 -0.09 0.04 -0.04 3.22 2.96 1nbaA1 ARG 146 HD3 0.14 0.35 0.00 -0.04 3.22 3.67 1nbaA1 ALA 147 H -1.08 0.09 0.06 -0.55 8.40 6.93 1nbaA1 ALA 147 HA 0.04 0.04 0.23 -0.75 4.34 3.90 1nbaA1 ALA 147 HB3 -0.11 -0.02 -0.02 -0.04 1.41 1.22 1nbaA1 SER 148 H -0.31 0.03 -0.10 -0.55 8.46 7.53 1nbaA1 SER 148 HA -0.14 0.12 0.40 -0.75 4.49 4.10 1nbaA1 SER 148 HB2 -0.98 0.03 -0.20 -0.04 3.95 2.77 1nbaA1 SER 148 HB3 -0.55 -0.00 -0.01 -0.04 3.93 3.33 1nbaA1 ALA 149 H -0.11 0.14 0.13 -0.55 8.40 8.01 1nbaA1 ALA 149 HA -0.16 0.13 0.38 -0.75 4.34 3.94 1nbaA1 ALA 149 HB3 -0.32 0.01 0.01 -0.04 1.41 1.06 1nbaA1 PHE 150 H 0.07 -0.01 -0.41 -0.55 8.34 7.43 1nbaA1 PHE 150 HA -0.09 0.06 0.63 -0.75 4.62 4.46 1nbaA1 PHE 150 HB2 -0.13 0.01 -0.00 -0.04 3.15 2.99 1nbaA1 PHE 150 HB3 -0.07 0.01 -0.09 -0.04 3.06 2.87 1nbaA1 PHE 150 HD2 -0.09 -0.09 -0.05 -0.04 7.28 7.01 1nbaA1 PHE 150 HE2 -0.13 0.08 -0.12 -0.04 7.38 7.17 1nbaA1 PHE 150 HZ -0.17 0.09 -0.16 -0.04 7.32 7.04 1nbaA1 PRO 151 HA 0.01 0.01 0.45 -0.51 4.44 4.39 1nbaA1 PRO 151 HB2 -0.03 0.02 -0.01 -0.04 2.28 2.21 1nbaA1 PRO 151 HB3 -0.02 0.04 0.06 -0.04 2.02 2.06 1nbaA1 PRO 151 HG2 -0.11 0.11 -0.03 -0.04 2.03 1.95 1nbaA1 PRO 151 HG3 -0.13 -0.02 -0.00 -0.04 2.03 1.83 1nbaA1 PRO 151 HD2 -0.09 -0.10 -0.12 -0.04 3.68 3.33 1nbaA1 PRO 151 HD3 -0.05 0.15 0.01 -0.04 3.65 3.72 1nbaA1 GLY 152 H 0.01 0.13 0.21 -0.55 8.43 8.24 1nbaA1 GLY 152 HA2 0.01 0.00 0.35 -0.51 4.01 3.86 1nbaA1 GLY 152 HA3 0.01 0.02 0.35 -0.51 4.01 3.88 1nbaA1 THR 153 H -0.01 0.42 -0.14 -0.55 8.28 8.01 1nbaA1 THR 153 HA -0.01 0.24 1.03 -0.75 4.39 4.90 1nbaA1 THR 153 HB -0.03 -0.06 0.16 -0.04 4.32 4.36 1nbaA1 THR 153 HG23 -0.06 0.05 -0.20 -0.04 1.22 0.97 1nbaA1 ASN 154 H 0.01 0.20 0.15 -0.55 8.53 8.34 1nbaA1 ASN 154 HA -0.04 0.22 0.88 -0.75 4.76 5.07 1nbaA1 ASN 154 HB2 -0.24 -0.01 0.19 -0.04 2.88 2.78 1nbaA1 ASN 154 HB3 -0.08 0.05 0.08 -0.04 2.79 2.81 1nbaA1 ASN 154 HD21 0.16 0.04 0.01 -0.04 7.03 7.19 1nbaA1 ASN 154 HD22 -0.17 0.02 0.02 -0.04 7.74 7.57 1nbaA1 LEU 155 H -0.07 0.19 -0.25 -0.55 8.37 7.69 1nbaA1 LEU 155 HA 0.01 0.08 0.27 -0.75 4.35 3.96 1nbaA1 LEU 155 HB2 -0.37 0.05 0.02 -0.04 1.64 1.30 1nbaA1 LEU 155 HB3 -0.50 0.00 0.00 -0.04 1.64 1.11 1nbaA1 LEU 155 HG -0.72 0.03 -0.32 -0.04 1.64 0.59 1nbaA1 LEU 155 HD13 -0.87 0.00 -0.09 -0.04 0.93 -0.06 1nbaA1 LEU 155 HD23 -1.17 -0.00 -0.22 -0.04 0.89 -0.54 1nbaA1 GLU 156 H 0.03 0.16 -0.18 -0.55 8.60 8.07 1nbaA1 GLU 156 HA 0.09 0.09 0.20 -0.75 4.29 3.92 1nbaA1 GLU 156 HB2 0.38 -0.02 0.03 -0.04 2.09 2.44 1nbaA1 GLU 156 HB3 0.12 0.02 -0.02 -0.04 1.99 2.08 1nbaA1 GLU 156 HG2 0.16 0.01 -0.08 -0.04 2.34 2.38 1nbaA1 GLU 156 HG3 0.32 0.05 -0.00 -0.04 2.34 2.67 1nbaA1 LEU 157 H -0.03 0.17 -0.51 -0.55 8.37 7.45 1nbaA1 LEU 157 HA -0.01 0.04 0.34 -0.75 4.35 3.97 1nbaA1 LEU 157 HB2 -0.25 0.15 0.14 -0.04 1.64 1.63 1nbaA1 LEU 157 HB3 -0.15 0.00 0.03 -0.04 1.64 1.49 1nbaA1 LEU 157 HG -0.06 -0.05 0.05 -0.04 1.64 1.54 1nbaA1 LEU 157 HD13 -0.10 -0.00 0.01 -0.04 0.93 0.80 1nbaA1 LEU 157 HD23 -0.02 -0.00 -0.03 -0.04 0.89 0.79 1nbaA1 PHE 158 H 0.02 0.36 -0.09 -0.55 8.34 8.08 1nbaA1 PHE 158 HA 0.05 0.03 0.31 -0.75 4.62 4.25 1nbaA1 PHE 158 HB2 -0.16 0.10 0.16 -0.04 3.15 3.21 1nbaA1 PHE 158 HB3 0.18 0.03 -0.05 -0.04 3.06 3.17 1nbaA1 PHE 158 HD2 0.02 0.01 -0.05 -0.04 7.28 7.22 1nbaA1 PHE 158 HE2 0.06 -0.05 -0.07 -0.04 7.38 7.29 1nbaA1 PHE 158 HZ 0.07 -0.03 -0.03 -0.04 7.32 7.29 1nbaA1 LEU 159 H -0.01 0.46 -0.12 -0.55 8.37 8.16 1nbaA1 LEU 159 HA -0.01 0.05 0.21 -0.75 4.35 3.85 1nbaA1 LEU 159 HB2 -0.31 -0.01 -0.01 -0.04 1.64 1.27 1nbaA1 LEU 159 HB3 -0.81 0.09 -0.13 -0.04 1.64 0.76 1nbaA1 LEU 159 HG -0.58 0.07 -0.16 -0.04 1.64 0.93 1nbaA1 LEU 159 HD13 -0.38 -0.00 -0.15 -0.04 0.93 0.35 1nbaA1 LEU 159 HD23 -0.73 -0.03 -0.23 -0.04 0.89 -0.14 1nbaA1 THR 160 H 0.12 0.57 -0.07 -0.55 8.28 8.36 1nbaA1 THR 160 HA 0.24 0.12 0.51 -0.75 4.39 4.51 1nbaA1 THR 160 HB 0.10 -0.04 0.11 -0.04 4.32 4.45 1nbaA1 THR 160 HG23 0.08 -0.01 -0.04 -0.04 1.22 1.22 1nbaA1 SER 161 H 0.07 0.48 -0.03 -0.55 8.46 8.44 1nbaA1 SER 161 HA 0.06 -0.01 0.39 -0.75 4.49 4.17 1nbaA1 SER 161 HB2 0.05 0.10 0.11 -0.04 3.95 4.16 1nbaA1 SER 161 HB3 0.04 -0.09 0.09 -0.04 3.93 3.93 1nbaA1 ASN 162 H 0.14 0.48 -0.37 -0.55 8.53 8.23 1nbaA1 ASN 162 HA 0.11 0.16 0.97 -0.75 4.76 5.25 1nbaA1 ASN 162 HB2 0.21 0.08 0.02 -0.04 2.88 3.15 1nbaA1 ASN 162 HB3 0.22 -0.02 0.13 -0.04 2.79 3.08 1nbaA1 ASN 162 HD21 0.12 -0.11 -0.12 -0.04 7.03 6.88 1nbaA1 ASN 162 HD22 0.10 0.23 -0.43 -0.04 7.74 7.61 1nbaA1 ARG 163 H 0.12 0.37 -0.29 -0.55 8.46 8.11 1nbaA1 ARG 163 HA 0.12 0.06 0.31 -0.75 4.34 4.08 1nbaA1 ARG 163 HB2 0.05 0.08 -0.43 -0.04 1.90 1.55 1nbaA1 ARG 163 HB3 0.05 -0.06 0.16 -0.04 1.80 1.91 1nbaA1 ARG 163 HG2 0.03 -0.06 -0.03 -0.04 1.67 1.57 1nbaA1 ARG 163 HG3 0.04 -0.03 0.02 -0.04 1.67 1.66 1nbaA1 ARG 163 HD2 0.07 0.22 0.04 -0.04 3.22 3.51 1nbaA1 ARG 163 HD3 0.06 -0.01 -0.22 -0.04 3.22 3.02 1nbaA1 ILE 164 H 0.19 0.40 0.01 -0.55 8.25 8.30 1nbaA1 ILE 164 HA 0.20 0.18 0.54 -0.75 4.18 4.34 1nbaA1 ILE 164 HB 0.08 -0.08 0.04 -0.04 1.89 1.90 1nbaA1 ILE 164 HG12 0.19 0.05 -0.20 -0.04 1.49 1.49 1nbaA1 ILE 164 HG13 0.14 -0.15 -0.15 -0.04 1.21 1.01 1nbaA1 ILE 164 HG23 0.12 -0.05 -0.19 -0.04 0.93 0.77 1nbaA1 ILE 164 HD13 0.40 0.04 -0.21 -0.04 0.88 1.07 1nbaA1 ASP 165 H 0.17 0.41 0.36 -0.55 8.40 8.79 1nbaA1 ASP 165 HA 0.21 0.37 1.12 -0.75 4.63 5.58 1nbaA1 ASP 165 HB2 0.07 0.05 0.20 -0.04 2.71 3.00 1nbaA1 ASP 165 HB3 0.08 0.11 0.07 -0.04 2.70 2.93 1nbaA1 THR 166 H 0.18 0.35 0.17 -0.55 8.28 8.43 1nbaA1 THR 166 HA 0.10 0.25 1.03 -0.75 4.39 5.01 1nbaA1 THR 166 HB 0.18 -0.04 -0.06 -0.04 4.32 4.36 1nbaA1 THR 166 HG23 0.02 0.03 -0.09 -0.04 1.22 1.14 1nbaA1 LEU 167 H 0.06 0.79 0.16 -0.55 8.37 8.83 1nbaA1 LEU 167 HA 0.02 0.25 0.96 -0.75 4.35 4.82 1nbaA1 LEU 167 HB2 0.05 0.02 -0.35 -0.04 1.64 1.31 1nbaA1 LEU 167 HB3 0.05 -0.02 -0.08 -0.04 1.64 1.55 1nbaA1 LEU 167 HG -0.07 -0.01 -0.31 -0.04 1.64 1.22 1nbaA1 LEU 167 HD13 -0.17 0.02 -0.20 -0.04 0.93 0.53 1nbaA1 LEU 167 HD23 -0.02 -0.02 -0.19 -0.04 0.89 0.63 1nbaA1 ILE 168 H 0.01 0.70 0.35 -0.55 8.25 8.76 1nbaA1 ILE 168 HA -0.00 0.23 0.83 -0.75 4.18 4.48 1nbaA1 ILE 168 HB 0.00 0.03 0.25 -0.04 1.89 2.13 1nbaA1 ILE 168 HG12 0.12 -0.05 -0.03 -0.04 1.49 1.48 1nbaA1 ILE 168 HG13 0.09 -0.04 -0.13 -0.04 1.21 1.09 1nbaA1 ILE 168 HG23 0.02 -0.03 -0.12 -0.04 0.93 0.76 1nbaA1 ILE 168 HD13 0.24 0.02 -0.11 -0.04 0.88 0.99 1nbaA1 VAL 169 H -0.02 0.61 0.36 -0.55 8.24 8.63 1nbaA1 VAL 169 HA -0.09 0.23 0.93 -0.75 4.13 4.45 1nbaA1 VAL 169 HB -0.02 -0.04 0.05 -0.04 2.12 2.07 1nbaA1 VAL 169 HG13 -0.04 -0.01 -0.12 -0.04 0.97 0.76 1nbaA1 VAL 169 HG23 -0.02 0.04 -0.25 -0.04 0.95 0.68 1nbaA1 THR 170 H -0.07 0.55 0.45 -0.55 8.28 8.67 1nbaA1 THR 170 HA 0.01 0.19 0.88 -0.75 4.39 4.71 1nbaA1 THR 170 HB 0.07 -0.00 0.19 -0.04 4.32 4.53 1nbaA1 THR 170 HG23 0.05 0.03 -0.18 -0.04 1.22 1.08 1nbaA1 GLY 171 H 0.02 0.70 0.29 -0.55 8.43 8.88 1nbaA1 GLY 171 HA2 -0.00 -0.01 0.27 -0.51 4.01 3.76 1nbaA1 GLY 171 HA3 -0.04 0.21 0.94 -0.51 4.01 4.61 1nbaA1 ALA 172 H -0.13 0.71 0.24 -0.55 8.40 8.67 1nbaA1 ALA 172 HA 0.02 0.11 0.96 -0.75 4.34 4.68 1nbaA1 ALA 172 HB3 0.02 0.03 -0.02 -0.04 1.41 1.40 1nbaA1 THR 173 H 0.10 -0.09 0.13 -0.55 8.28 7.87 1nbaA1 THR 173 HA 0.07 0.38 0.48 -0.75 4.39 4.57 1nbaA1 THR 173 HB 0.09 -0.11 0.17 -0.04 4.32 4.43 1nbaA1 THR 173 HG23 0.21 0.06 -0.02 -0.04 1.22 1.43 1nbaA1 ALA 174 H 0.03 0.45 0.20 -0.55 8.40 8.53 1nbaA1 ALA 174 HA 0.04 0.12 0.42 -0.75 4.34 4.16 1nbaA1 ALA 174 HB3 -0.00 0.01 -0.05 -0.04 1.41 1.33 1nbaA1 ALA 175 H 0.05 0.05 -0.11 -0.55 8.40 7.84 1nbaA1 ALA 175 HA 0.13 0.22 0.54 -0.75 4.34 4.47 1nbaA1 ALA 175 HB3 0.11 0.00 0.10 -0.04 1.41 1.58 1nbaA1 GLY 176 H 0.11 0.21 -0.93 -0.55 8.43 7.27 1nbaA1 GLY 176 HA2 0.21 0.23 0.74 -0.51 4.01 4.68 1nbaA1 GLY 176 HA3 0.24 -0.04 0.28 -0.51 4.01 3.97 1nbaA1 CYS 177 H 0.22 0.11 0.16 -0.55 8.50 8.43 1nbaA1 CYS 177 HA 0.11 -0.04 0.13 -0.75 4.58 4.02 1nbaA1 CYS 177 HB2 0.02 0.17 0.24 -0.04 2.97 3.36 1nbaA1 CYS 177 HB3 -0.00 0.10 0.05 -0.04 2.97 3.08 1nbaA1 VAL 178 H 0.05 0.52 -0.26 -0.55 8.24 8.01 1nbaA1 VAL 178 HA -0.01 0.09 0.32 -0.75 4.13 3.78 1nbaA1 VAL 178 HB 0.03 -0.01 -0.10 -0.04 2.12 2.00 1nbaA1 VAL 178 HG13 0.01 0.00 -0.29 -0.04 0.97 0.65 1nbaA1 VAL 178 HG23 -0.01 0.03 -0.56 -0.04 0.95 0.37 1nbaA1 ARG 179 H 0.06 0.21 -0.12 -0.55 8.46 8.06 1nbaA1 ARG 179 HA 0.01 0.06 0.25 -0.75 4.34 3.91 1nbaA1 ARG 179 HB2 0.06 0.23 0.15 -0.04 1.90 2.29 1nbaA1 ARG 179 HB3 0.04 0.00 0.03 -0.04 1.80 1.84 1nbaA1 ARG 179 HG2 -0.08 -0.07 -0.00 -0.04 1.67 1.48 1nbaA1 ARG 179 HG3 0.05 0.02 0.00 -0.04 1.67 1.70 1nbaA1 ARG 179 HD2 -0.02 -0.01 -0.11 -0.04 3.22 3.04 1nbaA1 ARG 179 HD3 -0.11 0.02 -0.10 -0.04 3.22 2.99 1nbaA1 HIS 180 H 0.11 0.43 -0.15 -0.55 8.41 8.26 1nbaA1 HIS 180 HA -0.11 0.05 0.30 -0.75 4.63 4.12 1nbaA1 HIS 180 HB2 -0.04 0.06 -0.00 -0.04 3.26 3.24 1nbaA1 HIS 180 HB3 -0.04 -0.00 -0.13 -0.04 3.20 2.98 1nbaA1 HIS 180 HD2 -0.10 0.01 0.08 -0.04 6.97 6.91 1nbaA1 HIS 180 HE1 -0.12 0.02 -0.01 -0.04 7.75 7.60 1nbaA1 THR 181 H 0.02 0.50 -0.39 -0.55 8.28 7.86 1nbaA1 THR 181 HA 0.05 -0.14 0.41 -0.75 4.39 3.96 1nbaA1 THR 181 HB -0.00 0.21 0.11 -0.04 4.32 4.59 1nbaA1 THR 181 HG23 -0.01 -0.02 -0.10 -0.04 1.22 1.06 1nbaA1 VAL 182 H 0.01 0.52 -0.16 -0.55 8.24 8.06 1nbaA1 VAL 182 HA 0.04 0.03 0.37 -0.75 4.13 3.82 1nbaA1 VAL 182 HB -0.01 0.05 0.13 -0.04 2.12 2.25 1nbaA1 VAL 182 HG13 0.07 -0.00 -0.23 -0.04 0.97 0.76 1nbaA1 VAL 182 HG23 0.02 0.02 -0.09 -0.04 0.95 0.85 1nbaA1 GLU 183 H -0.14 0.55 -0.02 -0.55 8.60 8.45 1nbaA1 GLU 183 HA -0.24 0.07 0.35 -0.75 4.29 3.72 1nbaA1 GLU 183 HB2 -0.15 0.02 0.11 -0.04 2.09 2.03 1nbaA1 GLU 183 HB3 -0.33 -0.02 -0.01 -0.04 1.99 1.58 1nbaA1 GLU 183 HG2 -2.20 0.02 -0.02 -0.04 2.34 0.10 1nbaA1 GLU 183 HG3 -0.66 0.04 0.03 -0.04 2.34 1.71 1nbaA1 ASP 184 H -0.05 0.48 -0.20 -0.55 8.40 8.09 1nbaA1 ASP 184 HA -0.14 0.02 0.44 -0.75 4.63 4.19 1nbaA1 ASP 184 HB2 -0.08 0.09 0.16 -0.04 2.71 2.83 1nbaA1 ASP 184 HB3 -0.58 -0.05 -0.06 -0.04 2.70 1.97 1nbaA1 ALA 185 H -0.02 0.59 -0.07 -0.55 8.40 8.35 1nbaA1 ALA 185 HA -0.10 -0.08 0.27 -0.75 4.34 3.69 1nbaA1 ALA 185 HB3 0.21 0.01 0.05 -0.04 1.41 1.64 1nbaA1 ILE 186 H 0.01 0.50 -0.03 -0.55 8.25 8.19 1nbaA1 ILE 186 HA -0.01 0.18 0.45 -0.75 4.18 4.05 1nbaA1 ILE 186 HB 0.06 0.14 0.26 -0.04 1.89 2.31 1nbaA1 ILE 186 HG12 -0.00 -0.05 -0.07 -0.04 1.49 1.33 1nbaA1 ILE 186 HG13 -0.02 -0.02 0.09 -0.04 1.21 1.22 1nbaA1 ILE 186 HG23 0.15 0.00 0.14 -0.04 0.93 1.17 1nbaA1 ILE 186 HD13 -0.00 0.01 -0.00 -0.04 0.88 0.84 1nbaA1 ALA 187 H -0.05 0.40 -0.13 -0.55 8.40 8.08 1nbaA1 ALA 187 HA -0.04 0.00 0.37 -0.75 4.34 3.92 1nbaA1 ALA 187 HB3 -0.06 -0.01 0.14 -0.04 1.41 1.43 1nbaA1 LYS 188 H -0.17 0.55 -0.10 -0.55 8.42 8.16 1nbaA1 LYS 188 HA -0.15 -0.02 0.36 -0.75 4.32 3.75 1nbaA1 LYS 188 HB2 -0.17 0.08 0.06 -0.04 1.87 1.80 1nbaA1 LYS 188 HB3 0.01 -0.05 -0.05 -0.04 1.79 1.65 1nbaA1 LYS 188 HG2 -0.11 -0.06 -0.02 -0.04 1.46 1.22 1nbaA1 LYS 188 HG3 -0.19 -0.02 -0.04 -0.04 1.46 1.16 1nbaA1 LYS 188 HD2 -0.73 0.06 -0.17 -0.04 1.69 0.81 1nbaA1 LYS 188 HD3 -0.93 -0.04 -0.13 -0.04 1.68 0.53 1nbaA1 LYS 188 HE2 -0.38 -0.13 -0.09 -0.04 2.99 2.34 1nbaA1 LYS 188 HE3 -0.12 -0.04 -0.08 -0.04 2.99 2.71 1nbaA1 GLY 189 H -0.25 0.38 -0.15 -0.55 8.43 7.87 1nbaA1 GLY 189 HA2 -0.27 0.03 0.16 -0.51 4.01 3.43 1nbaA1 GLY 189 HA3 -0.51 0.14 0.98 -0.51 4.01 4.11 1nbaA1 PHE 190 H -0.12 0.59 0.15 -0.55 8.34 8.40 1nbaA1 PHE 190 HA 0.01 0.28 0.76 -0.75 4.62 4.91 1nbaA1 PHE 190 HB2 0.04 -0.13 -0.12 -0.04 3.15 2.90 1nbaA1 PHE 190 HB3 0.04 -0.06 -0.32 -0.04 3.06 2.69 1nbaA1 PHE 190 HD2 0.01 0.09 -0.17 -0.04 7.28 7.17 1nbaA1 PHE 190 HE2 0.02 0.02 -0.22 -0.04 7.38 7.15 1nbaA1 PHE 190 HZ 0.05 -0.06 -0.18 -0.04 7.32 7.09 1nbaA1 ARG 191 H 0.09 0.73 0.27 -0.55 8.46 9.00 1nbaA1 ARG 191 HA 0.00 0.15 0.59 -0.75 4.34 4.33 1nbaA1 ARG 191 HB2 0.00 -0.22 0.23 -0.04 1.90 1.88 1nbaA1 ARG 191 HB3 -0.05 0.08 -0.02 -0.04 1.80 1.77 1nbaA1 ARG 191 HG2 -0.02 -0.00 -0.03 -0.04 1.67 1.57 1nbaA1 ARG 191 HG3 0.02 0.17 0.12 -0.04 1.67 1.94 1nbaA1 ARG 191 HD2 0.03 -0.25 -0.10 -0.04 3.22 2.86 1nbaA1 ARG 191 HD3 -0.02 0.30 -0.23 -0.04 3.22 3.24 1nbaA1 PRO 192 HA 0.01 0.27 0.75 -0.51 4.44 4.97 1nbaA1 PRO 192 HB2 0.01 -0.10 0.06 -0.04 2.28 2.22 1nbaA1 PRO 192 HB3 0.03 -0.05 0.04 -0.04 2.02 2.00 1nbaA1 PRO 192 HG2 0.05 0.19 0.20 -0.04 2.03 2.42 1nbaA1 PRO 192 HG3 0.07 0.00 -0.00 -0.04 2.03 2.06 1nbaA1 PRO 192 HD2 -0.00 0.05 0.37 -0.04 3.68 4.05 1nbaA1 PRO 192 HD3 0.02 0.34 0.45 -0.04 3.65 4.41 1nbaA1 ILE 193 H -0.05 0.62 0.35 -0.55 8.25 8.62 1nbaA1 ILE 193 HA -0.14 0.25 0.92 -0.75 4.18 4.45 1nbaA1 ILE 193 HB -0.12 -0.00 0.05 -0.04 1.89 1.77 1nbaA1 ILE 193 HG12 -1.08 -0.06 -0.14 -0.04 1.49 0.18 1nbaA1 ILE 193 HG13 -0.49 0.02 -0.07 -0.04 1.21 0.63 1nbaA1 ILE 193 HG23 -0.11 -0.02 -0.23 -0.04 0.93 0.52 1nbaA1 ILE 193 HD13 -0.30 0.02 -0.48 -0.04 0.88 0.08 1nbaA1 ILE 194 H -0.05 0.62 0.21 -0.55 8.25 8.48 1nbaA1 ILE 194 HA -0.01 0.33 0.89 -0.75 4.18 4.64 1nbaA1 ILE 194 HB -0.01 -0.07 0.08 -0.04 1.89 1.85 1nbaA1 ILE 194 HG12 0.01 -0.05 -0.19 -0.04 1.49 1.22 1nbaA1 ILE 194 HG13 -0.00 0.08 -0.25 -0.04 1.21 0.99 1nbaA1 ILE 194 HG23 0.01 -0.00 -0.22 -0.04 0.93 0.67 1nbaA1 ILE 194 HD13 -0.01 -0.01 -0.45 -0.04 0.88 0.36 1nbaA1 PRO 195 HA 0.03 0.11 0.51 -0.51 4.44 4.58 1nbaA1 PRO 195 HB2 0.04 -0.13 0.01 -0.04 2.28 2.16 1nbaA1 PRO 195 HB3 0.06 0.06 -0.08 -0.04 2.02 2.01 1nbaA1 PRO 195 HG2 0.03 -0.04 0.08 -0.04 2.03 2.07 1nbaA1 PRO 195 HG3 0.04 0.08 -0.04 -0.04 2.03 2.06 1nbaA1 PRO 195 HD2 0.01 0.55 0.26 -0.04 3.68 4.45 1nbaA1 PRO 195 HD3 0.02 0.18 -0.11 -0.04 3.65 3.70 1nbaA1 ARG 196 H 0.02 0.81 0.32 -0.55 8.46 9.06 1nbaA1 ARG 196 HA 0.02 0.06 0.22 -0.75 4.34 3.88 1nbaA1 ARG 196 HB2 0.02 0.11 0.14 -0.04 1.90 2.12 1nbaA1 ARG 196 HB3 0.02 -0.11 0.17 -0.04 1.80 1.85 1nbaA1 ARG 196 HG2 0.02 -0.03 -0.21 -0.04 1.67 1.41 1nbaA1 ARG 196 HG3 0.02 0.00 0.02 -0.04 1.67 1.67 1nbaA1 ARG 196 HD2 0.03 -0.02 -0.05 -0.04 3.22 3.14 1nbaA1 ARG 196 HD3 0.02 0.06 -0.05 -0.04 3.22 3.21 1nbaA1 GLU 197 H 0.03 -0.03 -0.25 -0.55 8.60 7.80 1nbaA1 GLU 197 HA 0.02 0.13 0.47 -0.75 4.29 4.16 1nbaA1 GLU 197 HB2 0.03 -0.04 0.04 -0.04 2.09 2.08 1nbaA1 GLU 197 HB3 0.02 0.09 0.08 -0.04 1.99 2.15 1nbaA1 GLU 197 HG2 0.02 0.05 0.05 -0.04 2.34 2.42 1nbaA1 GLU 197 HG3 0.02 0.07 0.02 -0.04 2.34 2.41 1nbaA1 THR 198 H 0.03 0.61 -0.13 -0.55 8.28 8.24 1nbaA1 THR 198 HA 0.02 0.13 0.70 -0.75 4.39 4.48 1nbaA1 THR 198 HB 0.04 -0.06 0.19 -0.04 4.32 4.44 1nbaA1 THR 198 HG23 0.04 -0.02 -0.12 -0.04 1.22 1.07 1nbaA1 ILE 199 H 0.02 0.30 -0.47 -0.55 8.25 7.55 1nbaA1 ILE 199 HA 0.02 0.31 0.89 -0.75 4.18 4.65 1nbaA1 ILE 199 HB 0.01 0.07 0.08 -0.04 1.89 2.02 1nbaA1 ILE 199 HG12 0.02 0.04 -0.27 -0.04 1.49 1.23 1nbaA1 ILE 199 HG13 0.01 -0.04 -0.17 -0.04 1.21 0.98 1nbaA1 ILE 199 HG23 0.01 -0.02 -0.15 -0.04 0.93 0.73 1nbaA1 ILE 199 HD13 0.01 0.02 -0.25 -0.04 0.88 0.61 1nbaA1 GLY 200 H 0.03 0.52 0.24 -0.55 8.43 8.67 1nbaA1 GLY 200 HA2 0.02 0.20 0.98 -0.51 4.01 4.70 1nbaA1 GLY 200 HA3 0.05 0.09 0.27 -0.51 4.01 3.91 1nbaA1 ASP 201 H 0.03 0.41 0.22 -0.55 8.40 8.51 1nbaA1 ASP 201 HA 0.07 0.08 0.48 -0.75 4.63 4.49 1nbaA1 ASP 201 HB2 -0.02 0.01 -0.29 -0.04 2.71 2.37 1nbaA1 ASP 201 HB3 -0.04 0.03 0.06 -0.04 2.70 2.71 1nbaA1 ARG 202 H -0.01 -0.03 0.23 -0.55 8.46 8.09 1nbaA1 ARG 202 HA -0.00 0.18 0.96 -0.75 4.34 4.73 1nbaA1 ARG 202 HB2 -0.02 0.08 0.16 -0.04 1.90 2.09 1nbaA1 ARG 202 HB3 0.03 0.14 -0.19 -0.04 1.80 1.73 1nbaA1 ARG 202 HG2 0.02 -0.19 -0.00 -0.04 1.67 1.45 1nbaA1 ARG 202 HG3 -0.03 -0.01 -0.11 -0.04 1.67 1.48 1nbaA1 ARG 202 HD2 -0.09 -0.04 -0.03 -0.04 3.22 3.01 1nbaA1 ARG 202 HD3 -0.08 0.09 -0.03 -0.04 3.22 3.16 1nbaA1 VAL 203 H -0.05 0.01 0.23 -0.55 8.24 7.88 1nbaA1 VAL 203 HA -0.04 0.29 0.88 -0.75 4.13 4.51 1nbaA1 VAL 203 HB -0.01 0.08 0.15 -0.04 2.12 2.30 1nbaA1 VAL 203 HG13 -0.02 0.01 -0.12 -0.04 0.97 0.80 1nbaA1 VAL 203 HG23 -0.03 -0.04 -0.02 -0.04 0.95 0.82 1nbaA1 PRO 204 HA -0.10 0.01 0.57 -0.51 4.44 4.40 1nbaA1 PRO 204 HB2 -0.01 0.03 0.01 -0.04 2.28 2.27 1nbaA1 PRO 204 HB3 -0.03 0.06 0.10 -0.04 2.02 2.11 1nbaA1 PRO 204 HG2 0.02 0.03 0.12 -0.04 2.03 2.16 1nbaA1 PRO 204 HG3 -0.01 0.07 0.09 -0.04 2.03 2.14 1nbaA1 PRO 204 HD2 -0.02 0.14 0.27 -0.04 3.68 4.03 1nbaA1 PRO 204 HD3 -0.04 0.21 0.16 -0.04 3.65 3.94 1nbaA1 GLY 205 H -0.18 0.16 0.14 -0.55 8.43 8.01 1nbaA1 GLY 205 HA2 -0.22 0.03 0.37 -0.51 4.01 3.68 1nbaA1 GLY 205 HA3 -0.55 0.20 0.24 -0.51 4.01 3.39 1nbaA1 VAL 206 H -0.73 0.42 -0.52 -0.55 8.24 6.87 1nbaA1 VAL 206 HA -1.98 0.08 0.21 -0.75 4.13 1.69 1nbaA1 VAL 206 HB -0.20 -0.08 0.00 -0.04 2.12 1.81 1nbaA1 VAL 206 HG13 -0.09 0.07 0.02 -0.04 0.97 0.93 1nbaA1 VAL 206 HG23 -0.19 0.04 -0.00 -0.04 0.95 0.76 1nbaA1 VAL 207 H -0.26 0.10 -0.25 -0.55 8.24 7.29 1nbaA1 VAL 207 HA -0.08 0.04 0.25 -0.75 4.13 3.59 1nbaA1 VAL 207 HB -0.07 -0.04 0.04 -0.04 2.12 2.01 1nbaA1 VAL 207 HG13 -0.01 0.04 -0.09 -0.04 0.97 0.87 1nbaA1 VAL 207 HG23 -0.05 0.00 -0.14 -0.04 0.95 0.72 1nbaA1 GLN 208 H -0.12 0.06 -0.16 -0.55 8.47 7.70 1nbaA1 GLN 208 HA 0.08 0.09 0.32 -0.75 4.36 4.09 1nbaA1 GLN 208 HB2 0.15 0.09 0.20 -0.04 2.15 2.54 1nbaA1 GLN 208 HB3 0.47 0.05 0.01 -0.04 2.02 2.50 1nbaA1 GLN 208 HG2 0.13 0.06 0.02 -0.04 2.40 2.57 1nbaA1 GLN 208 HG3 0.03 -0.10 0.04 -0.04 2.39 2.31 1nbaA1 GLN 208 HE21 0.00 0.02 0.02 -0.04 6.97 6.97 1nbaA1 GLN 208 HE22 -0.04 -0.14 0.06 -0.04 7.69 7.52 1nbaA1 TRP 209 H 0.08 0.47 -0.02 -0.55 7.97 7.95 1nbaA1 TRP 209 HA 0.22 0.08 0.31 -0.75 4.62 4.47 1nbaA1 TRP 209 HB2 0.26 0.03 0.04 -0.04 3.23 3.52 1nbaA1 TRP 209 HB3 0.28 -0.01 0.05 -0.04 3.23 3.50 1nbaA1 TRP 209 HD1 0.12 0.05 -0.28 -0.04 7.22 7.06 1nbaA1 TRP 209 HE1 0.08 0.01 -0.04 -0.04 10.20 10.20 1nbaA1 TRP 209 HE3 0.08 -0.00 -0.04 -0.04 7.59 7.58 1nbaA1 TRP 209 HZ2 0.05 0.02 -0.02 -0.04 7.44 7.44 1nbaA1 TRP 209 HZ3 0.03 -0.01 -0.06 -0.04 7.13 7.05 1nbaA1 TRP 209 HH2 0.03 0.04 -0.01 -0.04 7.19 7.21 1nbaA1 ASN 210 H 0.05 0.49 -0.23 -0.55 8.53 8.29 1nbaA1 ASN 210 HA 0.29 0.05 0.50 -0.75 4.76 4.84 1nbaA1 ASN 210 HB2 0.04 0.10 0.04 -0.04 2.88 3.02 1nbaA1 ASN 210 HB3 0.11 0.03 -0.07 -0.04 2.79 2.81 1nbaA1 ASN 210 HD21 0.41 -0.01 -0.03 -0.04 7.03 7.36 1nbaA1 ASN 210 HD22 -0.04 0.21 0.06 -0.04 7.74 7.93 1nbaA1 LEU 211 H 0.05 0.66 -0.05 -0.55 8.37 8.49 1nbaA1 LEU 211 HA 0.04 0.00 0.45 -0.75 4.35 4.09 1nbaA1 LEU 211 HB2 0.02 0.13 0.16 -0.04 1.64 1.91 1nbaA1 LEU 211 HB3 0.01 -0.05 0.04 -0.04 1.64 1.61 1nbaA1 LEU 211 HG 0.01 0.03 0.08 -0.04 1.64 1.72 1nbaA1 LEU 211 HD13 0.01 -0.01 0.00 -0.04 0.93 0.90 1nbaA1 LEU 211 HD23 0.02 -0.01 -0.05 -0.04 0.89 0.80 1nbaA1 TYR 212 H 0.07 0.50 -0.22 -0.55 8.29 8.09 1nbaA1 TYR 212 HA -0.22 0.04 0.50 -0.75 4.56 4.12 1nbaA1 TYR 212 HB2 -0.99 -0.02 0.08 -0.04 3.06 2.08 1nbaA1 TYR 212 HB3 -0.25 0.09 0.19 -0.04 2.98 2.97 1nbaA1 TYR 212 HD2 -0.13 0.01 0.00 -0.04 7.15 7.00 1nbaA1 TYR 212 HE2 0.16 0.03 -0.01 -0.04 6.85 6.98 1nbaA1 ASP 213 H 0.15 0.58 0.00 -0.55 8.40 8.58 1nbaA1 ASP 213 HA -0.26 0.02 0.39 -0.75 4.63 4.02 1nbaA1 ASP 213 HB2 0.17 0.07 0.21 -0.04 2.71 3.11 1nbaA1 ASP 213 HB3 0.14 -0.03 0.03 -0.04 2.70 2.81 1nbaA1 ILE 214 H 0.07 0.57 -0.15 -0.55 8.25 8.19 1nbaA1 ILE 214 HA 0.31 -0.03 0.36 -0.75 4.18 4.06 1nbaA1 ILE 214 HB 0.05 0.07 0.14 -0.04 1.89 2.11 1nbaA1 ILE 214 HG12 0.11 -0.03 -0.02 -0.04 1.49 1.51 1nbaA1 ILE 214 HG13 0.12 0.03 0.04 -0.04 1.21 1.37 1nbaA1 ILE 214 HG23 0.06 0.01 -0.25 -0.04 0.93 0.71 1nbaA1 ILE 214 HD13 0.05 -0.04 -0.16 -0.04 0.88 0.69 1nbaA1 ASP 215 H -0.06 0.51 -0.11 -0.55 8.40 8.18 1nbaA1 ASP 215 HA -0.07 0.36 0.47 -0.75 4.63 4.64 1nbaA1 ASP 215 HB2 -0.05 -0.02 0.24 -0.04 2.71 2.83 1nbaA1 ASP 215 HB3 -0.12 0.07 0.17 -0.04 2.70 2.78 1nbaA1 ASN 216 H -0.31 0.35 -0.29 -0.55 8.53 7.74 1nbaA1 ASN 216 HA -0.35 0.06 0.62 -0.75 4.76 4.33 1nbaA1 ASN 216 HB2 -0.60 0.07 0.13 -0.04 2.88 2.45 1nbaA1 ASN 216 HB3 -1.13 -0.09 0.04 -0.04 2.79 1.56 1nbaA1 ASN 216 HD21 -2.19 -0.10 -0.14 -0.04 7.03 4.56 1nbaA1 ASN 216 HD22 -0.85 -0.07 -0.10 -0.04 7.74 6.68 1nbaA1 LYS 217 H -0.38 0.32 0.04 -0.55 8.42 7.85 1nbaA1 LYS 217 HA -0.33 0.21 1.07 -0.75 4.32 4.52 1nbaA1 LYS 217 HB2 -1.37 -0.01 0.01 -0.04 1.87 0.46 1nbaA1 LYS 217 HB3 -0.77 -0.01 0.09 -0.04 1.79 1.05 1nbaA1 LYS 217 HG2 -0.09 0.06 -0.08 -0.04 1.46 1.31 1nbaA1 LYS 217 HG3 -0.42 -0.08 -0.33 -0.04 1.46 0.59 1nbaA1 LYS 217 HD2 -0.26 -0.03 -0.04 -0.04 1.69 1.32 1nbaA1 LYS 217 HD3 -0.12 0.01 -0.02 -0.04 1.68 1.50 1nbaA1 LYS 217 HE2 0.04 0.03 -0.03 -0.04 2.99 2.98 1nbaA1 LYS 217 HE3 -0.13 -0.02 -0.05 -0.04 2.99 2.75 1nbaA1 PHE 218 H -0.16 0.58 0.31 -0.55 8.34 8.52 1nbaA1 PHE 218 HA -0.05 0.24 1.03 -0.75 4.62 5.09 1nbaA1 PHE 218 HB2 -0.03 -0.05 0.06 -0.04 3.15 3.08 1nbaA1 PHE 218 HB3 -0.02 -0.04 -0.09 -0.04 3.06 2.87 1nbaA1 PHE 218 HD2 -0.03 0.05 -0.08 -0.04 7.28 7.17 1nbaA1 PHE 218 HE2 -0.01 -0.02 -0.08 -0.04 7.38 7.24 1nbaA1 PHE 218 HZ 0.00 -0.03 -0.06 -0.04 7.32 7.19 1nbaA1 GLY 219 H -0.00 0.53 0.17 -0.55 8.43 8.59 1nbaA1 GLY 219 HA2 -0.02 0.11 0.44 -0.51 4.01 4.03 1nbaA1 GLY 219 HA3 0.01 0.00 0.33 -0.51 4.01 3.84 1nbaA1 ASP 220 H -0.09 0.51 0.26 -0.55 8.40 8.54 1nbaA1 ASP 220 HA -0.07 0.25 1.01 -0.75 4.63 5.06 1nbaA1 ASP 220 HB2 -0.20 -0.03 0.13 -0.04 2.71 2.57 1nbaA1 ASP 220 HB3 -0.11 0.04 -0.04 -0.04 2.70 2.55 1nbaA1 VAL 221 H -0.04 0.25 0.20 -0.55 8.24 8.09 1nbaA1 VAL 221 HA -0.02 0.12 0.81 -0.75 4.13 4.28 1nbaA1 VAL 221 HB -0.02 0.02 0.22 -0.04 2.12 2.30 1nbaA1 VAL 221 HG13 0.00 -0.02 -0.01 -0.04 0.97 0.90 1nbaA1 VAL 221 HG23 -0.01 0.05 0.02 -0.04 0.95 0.96 1nbaA1 GLU 222 H -0.01 0.65 0.37 -0.55 8.60 9.07 1nbaA1 GLU 222 HA 0.02 0.19 0.80 -0.75 4.29 4.54 1nbaA1 GLU 222 HB2 0.03 0.01 -0.10 -0.04 2.09 2.00 1nbaA1 GLU 222 HB3 0.09 -0.10 0.11 -0.04 1.99 2.05 1nbaA1 GLU 222 HG2 -0.10 0.04 -0.52 -0.04 2.34 1.73 1nbaA1 GLU 222 HG3 -0.11 0.02 -0.14 -0.04 2.34 2.07 1nbaA1 SER 223 H 0.06 0.16 0.18 -0.55 8.46 8.31 1nbaA1 SER 223 HA 0.04 0.12 0.81 -0.75 4.49 4.71 1nbaA1 SER 223 HB2 0.04 -0.02 0.14 -0.04 3.95 4.07 1nbaA1 SER 223 HB3 0.04 0.16 0.11 -0.04 3.93 4.19 1nbaA1 THR 224 H 0.04 0.17 0.16 -0.55 8.28 8.11 1nbaA1 THR 224 HA 0.06 0.13 0.33 -0.75 4.39 4.16 1nbaA1 THR 224 HB 0.03 0.01 0.12 -0.04 4.32 4.44 1nbaA1 THR 224 HG23 0.04 0.04 -0.01 -0.04 1.22 1.24 1nbaA1 ASP 225 H 0.04 0.03 -0.13 -0.55 8.40 7.79 1nbaA1 ASP 225 HA 0.03 0.12 0.32 -0.75 4.63 4.34 1nbaA1 ASP 225 HB2 0.04 -0.09 0.07 -0.04 2.71 2.68 1nbaA1 ASP 225 HB3 0.03 0.11 -0.03 -0.04 2.70 2.77 1nbaA1 SER 226 H 0.06 -0.02 -0.24 -0.55 8.46 7.72 1nbaA1 SER 226 HA 0.05 0.09 0.38 -0.75 4.49 4.25 1nbaA1 SER 226 HB2 0.12 0.01 0.15 -0.04 3.95 4.19 1nbaA1 SER 226 HB3 0.16 0.09 0.03 -0.04 3.93 4.16 1nbaA1 VAL 227 H 0.11 0.33 -0.25 -0.55 8.24 7.89 1nbaA1 VAL 227 HA 0.26 0.05 0.21 -0.75 4.13 3.90 1nbaA1 VAL 227 HB 0.11 0.03 0.12 -0.04 2.12 2.34 1nbaA1 VAL 227 HG13 0.17 0.01 -0.10 -0.04 0.97 1.01 1nbaA1 VAL 227 HG23 0.14 0.03 -0.12 -0.04 0.95 0.96 1nbaA1 VAL 228 H 0.07 0.61 -0.06 -0.55 8.24 8.31 1nbaA1 VAL 228 HA 0.04 0.04 0.32 -0.75 4.13 3.77 1nbaA1 VAL 228 HB 0.03 0.04 0.12 -0.04 2.12 2.27 1nbaA1 VAL 228 HG13 0.01 0.00 -0.08 -0.04 0.97 0.86 1nbaA1 VAL 228 HG23 0.04 0.03 -0.11 -0.04 0.95 0.87 1nbaA1 GLN 229 H 0.03 0.55 -0.10 -0.55 8.47 8.41 1nbaA1 GLN 229 HA -0.01 0.00 0.35 -0.75 4.36 3.95 1nbaA1 GLN 229 HB2 0.01 -0.06 0.09 -0.04 2.15 2.15 1nbaA1 GLN 229 HB3 0.01 0.10 0.16 -0.04 2.02 2.25 1nbaA1 GLN 229 HG2 -0.01 0.05 -0.15 -0.04 2.40 2.25 1nbaA1 GLN 229 HG3 -0.01 -0.01 0.00 -0.04 2.39 2.34 1nbaA1 GLN 229 HE21 0.01 -0.04 -0.03 -0.04 6.97 6.86 1nbaA1 GLN 229 HE22 -0.00 0.03 -0.03 -0.04 7.69 7.65 1nbaA1 TYR 230 H 0.04 0.49 -0.18 -0.55 8.29 8.09 1nbaA1 TYR 230 HA -0.19 0.01 0.39 -0.75 4.56 4.01 1nbaA1 TYR 230 HB2 -0.78 -0.08 0.06 -0.04 3.06 2.22 1nbaA1 TYR 230 HB3 -0.25 0.11 0.17 -0.04 2.98 2.96 1nbaA1 TYR 230 HD2 -0.12 -0.01 -0.04 -0.04 7.15 6.93 1nbaA1 TYR 230 HE2 0.08 0.06 -0.09 -0.04 6.85 6.85 1nbaA1 LEU 231 H -0.02 0.54 -0.03 -0.55 8.37 8.31 1nbaA1 LEU 231 HA -0.39 0.03 0.37 -0.75 4.35 3.61 1nbaA1 LEU 231 HB2 -0.02 0.03 0.15 -0.04 1.64 1.76 1nbaA1 LEU 231 HB3 -0.06 0.05 -0.15 -0.04 1.64 1.44 1nbaA1 LEU 231 HG 0.12 0.05 -0.00 -0.04 1.64 1.77 1nbaA1 LEU 231 HD13 0.04 -0.05 -0.11 -0.04 0.93 0.77 1nbaA1 LEU 231 HD23 -0.06 -0.00 -0.08 -0.04 0.89 0.71 1nbaA1 ASP 232 H -0.06 0.63 -0.12 -0.55 8.40 8.30 1nbaA1 ASP 232 HA -0.05 0.03 0.29 -0.75 4.63 4.15 1nbaA1 ASP 232 HB2 -0.03 0.06 0.11 -0.04 2.71 2.80 1nbaA1 ASP 232 HB3 -0.03 -0.07 0.01 -0.04 2.70 2.57 1nbaA1 ALA 233 H -0.11 0.37 -0.38 -0.55 8.40 7.73 1nbaA1 ALA 233 HA -0.05 0.05 0.71 -0.75 4.34 4.29 1nbaA1 ALA 233 HB3 -0.05 -0.04 0.10 -0.04 1.41 1.38 1nbaA1 LEU 234 H -0.17 0.40 -0.26 -0.55 8.37 7.79 1nbaA1 LEU 234 HA -0.11 -0.01 0.42 -0.75 4.35 3.90 1nbaA1 LEU 234 HB2 -0.14 0.11 0.17 -0.04 1.64 1.74 1nbaA1 LEU 234 HB3 -0.07 0.25 0.06 -0.04 1.64 1.84 1nbaA1 LEU 234 HG -0.59 0.05 -0.01 -0.04 1.64 1.05 1nbaA1 LEU 234 HD13 -0.18 -0.04 -0.01 -0.04 0.93 0.66 1nbaA1 LEU 234 HD23 -0.09 -0.02 -0.01 -0.04 0.89 0.73 1nbaA1 PRO 235 HA -0.02 0.02 0.65 -0.51 4.44 4.59 1nbaA1 PRO 235 HB2 -0.02 0.02 0.04 -0.04 2.28 2.27 1nbaA1 PRO 235 HB3 -0.02 -0.04 0.13 -0.04 2.02 2.06 1nbaA1 PRO 235 HG2 -0.03 0.07 -0.05 -0.04 2.03 1.98 1nbaA1 PRO 235 HG3 -0.02 0.01 0.03 -0.04 2.03 2.01 1nbaA1 PRO 235 HD2 -0.04 0.08 0.25 -0.04 3.68 3.93 1nbaA1 PRO 235 HD3 -0.03 0.11 0.13 -0.04 3.65 3.83 1nbaA1 GLN 236 H -0.00 0.01 0.13 -0.55 8.47 8.05 1nbaA1 GLN 236 HA 0.03 0.21 0.56 -0.75 4.36 4.41 1nbaA1 GLN 236 HB2 0.01 -0.09 0.16 -0.04 2.15 2.18 1nbaA1 GLN 236 HB3 0.04 -0.04 0.08 -0.04 2.02 2.06 1nbaA1 GLN 236 HG2 0.00 0.01 0.09 -0.04 2.40 2.47 1nbaA1 GLN 236 HG3 0.01 -0.07 0.07 -0.04 2.39 2.36 1nbaA1 GLN 236 HE21 -0.00 0.43 0.23 -0.04 6.97 7.59 1nbaA1 GLN 236 HE22 -0.00 -0.07 0.06 -0.04 7.69 7.64 1nbaA1 PHE 237 H 0.18 0.78 0.31 -0.55 8.34 9.06 1nbaA1 PHE 237 HA -0.01 0.07 0.28 -0.75 4.62 4.21 1nbaA1 PHE 237 HB2 -0.02 0.02 -0.13 -0.04 3.15 2.98 1nbaA1 PHE 237 HB3 -0.01 -0.03 0.10 -0.04 3.06 3.07 1nbaA1 PHE 237 HD2 0.00 -0.05 -0.02 -0.04 7.28 7.17 1nbaA1 PHE 237 HE2 0.04 -0.03 -0.03 -0.04 7.38 7.31 1nbaA1 PHE 237 HZ 0.05 0.02 -0.04 -0.04 7.32 7.31 1nbaA1 GLU 238 H 0.10 0.05 -0.26 -0.55 8.60 7.94 1nbaA1 GLU 238 HA -0.03 0.06 0.32 -0.75 4.29 3.88 1nbaA1 GLU 238 HB2 0.00 -0.01 -0.05 -0.04 2.09 2.00 1nbaA1 GLU 238 HB3 0.01 -0.02 0.07 -0.04 1.99 2.00 1nbaA1 GLU 238 HG2 0.06 0.01 0.05 -0.04 2.34 2.41 1nbaA1 GLU 238 HG3 0.08 -0.01 0.05 -0.04 2.34 2.41 1nbaA1 ASP 239 H -0.05 0.53 -0.35 -0.55 8.40 7.98 1nbaA1 ASP 239 HA -0.06 0.09 0.68 -0.75 4.63 4.58 1nbaA1 ASP 239 HB2 -0.03 0.10 0.04 -0.04 2.71 2.79 1nbaA1 ASP 239 HB3 -0.03 -0.06 0.11 -0.04 2.70 2.68 1nbaA1 THR 240 H -0.21 0.49 -0.12 -0.55 8.28 7.89 1nbaA1 THR 240 HA -0.07 -0.02 0.50 -0.75 4.39 4.05 1nbaA1 THR 240 HB -0.07 0.30 0.20 -0.04 4.32 4.71 1nbaA1 THR 240 HG23 -0.03 -0.03 -0.06 -0.04 1.22 1.05 1nbaA1 VAL 241 H -0.04 0.17 0.24 -0.55 8.24 8.06 1nbaA1 VAL 241 HA -0.06 0.24 0.74 -0.75 4.13 4.30 1nbaA1 VAL 241 HB -0.01 0.02 0.09 -0.04 2.12 2.17 1nbaA1 VAL 241 HG13 -0.04 0.01 -0.06 -0.04 0.97 0.84 1nbaA1 VAL 241 HG23 -0.01 -0.02 0.04 -0.04 0.95 0.91 1nbaA1 PRO 242 HA 0.04 -0.12 0.58 -0.51 4.44 4.43 1nbaA1 PRO 242 HB2 0.04 0.09 -0.11 -0.04 2.28 2.27 1nbaA1 PRO 242 HB3 0.06 0.22 0.06 -0.04 2.02 2.32 1nbaA1 PRO 242 HG2 0.02 -0.06 -0.07 -0.04 2.03 1.88 1nbaA1 PRO 242 HG3 0.03 0.08 0.02 -0.04 2.03 2.12 1nbaA1 PRO 242 HD2 -0.01 0.02 0.20 -0.04 3.68 3.86 1nbaA1 PRO 242 HD3 -0.01 0.30 0.14 -0.04 3.65 4.04 1nbaA1 LYS 243 H 0.04 0.00 0.19 -0.55 8.42 8.10 1nbaA1 LYS 243 HA 0.02 0.05 0.54 -0.75 4.32 4.17 1nbaA1 LYS 243 HB2 0.03 -0.04 0.22 -0.04 1.87 2.03 1nbaA1 LYS 243 HB3 0.01 0.13 0.06 -0.04 1.79 1.96 1nbaA1 LYS 243 HG2 0.03 0.02 0.03 -0.04 1.46 1.50 1nbaA1 LYS 243 HG3 0.05 -0.12 0.05 -0.04 1.46 1.40 1nbaA1 LYS 243 HD2 0.04 -0.04 0.08 -0.04 1.69 1.74 1nbaA1 LYS 243 HD3 0.02 0.06 0.01 -0.04 1.68 1.73 1nbaA1 LYS 243 HE2 0.06 -0.02 -0.08 -0.04 2.99 2.91 1nbaA1 LYS 243 HE3 0.05 0.12 0.02 -0.04 2.99 3.14 1nbaA1 THR 244 H 0.00 0.09 0.18 -0.55 8.28 8.00 1nbaA1 THR 244 HA -0.00 0.15 0.45 -0.75 4.39 4.24 1nbaA1 THR 244 HB -0.01 -0.03 0.09 -0.04 4.32 4.33 1nbaA1 THR 244 HG23 0.00 0.04 0.01 -0.04 1.22 1.23 1nbaA1 LEU 245 H -0.01 0.18 -0.11 -0.55 8.37 7.89 1nbaA1 LEU 245 HA -0.03 0.18 0.70 -0.75 4.35 4.45 1nbaA1 LEU 245 HB2 -0.01 0.01 -0.05 -0.04 1.64 1.55 1nbaA1 LEU 245 HB3 -0.02 -0.09 0.14 -0.04 1.64 1.63 1nbaA1 LEU 245 HG -0.01 -0.05 -0.37 -0.04 1.64 1.16 1nbaA1 LEU 245 HD13 -0.01 -0.02 -0.03 -0.04 0.93 0.82 1nbaA1 LEU 245 HD23 -0.02 0.03 0.07 -0.04 0.89 0.94 1nbaA1 SER 246 H -0.03 0.06 0.08 -0.55 8.46 8.02 1nbaA1 SER 246 HA -0.03 0.10 0.46 -0.75 4.49 4.27 1nbaA1 SER 246 HB2 -0.04 0.00 0.08 -0.04 3.95 3.96 1nbaA1 SER 246 HB3 -0.03 -0.09 0.03 -0.04 3.93 3.80 1nbaA1 ASP 247 H -0.02 0.17 0.16 -0.55 8.40 8.16 1nbaA1 ASP 247 HA -0.01 0.06 0.61 -0.75 4.63 4.54 1nbaA1 ASP 247 HB2 -0.02 0.06 0.13 -0.04 2.71 2.84 1nbaA1 ASP 247 HB3 -0.01 0.03 0.02 -0.04 2.70 2.70 1nbaA1 PRO 248 HA -0.02 -0.02 0.44 -0.51 4.44 4.34 1nbaA1 PRO 248 HB2 -0.01 0.02 -0.03 -0.04 2.28 2.21 1nbaA1 PRO 248 HB3 -0.01 -0.00 0.10 -0.04 2.02 2.06 1nbaA1 PRO 248 HG2 -0.01 0.01 0.08 -0.04 2.03 2.08 1nbaA1 PRO 248 HG3 -0.00 -0.00 0.07 -0.04 2.03 2.05 1nbaA1 PRO 248 HD2 -0.00 0.07 0.27 -0.04 3.68 3.97 1nbaA1 PRO 248 HD3 -0.01 0.18 0.17 -0.04 3.65 3.95 1nbaA1 GLN 249 H -0.02 0.11 0.16 -0.55 8.47 8.17 1nbaA1 GLN 249 HA -0.02 0.24 0.91 -0.75 4.36 4.74 1nbaA1 GLN 249 HB2 -0.04 -0.08 -0.01 -0.04 2.15 1.98 1nbaA1 GLN 249 HB3 -0.04 0.09 -0.00 -0.04 2.02 2.03 1nbaA1 GLN 249 HG2 -0.04 0.20 -0.26 -0.04 2.40 2.26 1nbaA1 GLN 249 HG3 -0.05 -0.05 -0.07 -0.04 2.39 2.18 1nbaA1 GLN 249 HE21 -0.03 0.23 -0.00 -0.04 6.97 7.13 1nbaA1 GLN 249 HE22 -0.04 0.08 -0.09 -0.04 7.69 7.60 1nbaA1 PRO 250 HA -0.01 -0.01 0.66 -0.51 4.44 4.57 1nbaA1 PRO 250 HB2 -0.01 0.06 0.06 -0.04 2.28 2.35 1nbaA1 PRO 250 HB3 -0.01 -0.02 0.11 -0.04 2.02 2.06 1nbaA1 PRO 250 HG2 -0.02 0.08 0.15 -0.04 2.03 2.20 1nbaA1 PRO 250 HG3 -0.01 0.02 0.09 -0.04 2.03 2.09 1nbaA1 PRO 250 HD2 -0.02 0.13 0.25 -0.04 3.68 4.00 1nbaA1 PRO 250 HD3 -0.01 0.11 0.07 -0.04 3.65 3.78 1nbaA1 GLU 251 H -0.02 0.11 0.15 -0.55 8.60 8.30 1nbaA1 GLU 251 HA -0.03 0.13 0.69 -0.75 4.29 4.32 1nbaA1 GLU 251 HB2 -0.02 -0.08 0.13 -0.04 2.09 2.09 1nbaA1 GLU 251 HB3 -0.02 0.09 -0.03 -0.04 1.99 1.98 1nbaA1 GLU 251 HG2 -0.03 0.03 -0.06 -0.04 2.34 2.23 1nbaA1 GLU 251 HG3 -0.02 0.20 -0.03 -0.04 2.34 2.45 1nbaA1 VAL 252 H -0.03 0.17 0.21 -0.55 8.24 8.03 1nbaA1 VAL 252 HA -0.01 0.06 0.65 -0.75 4.13 4.07 1nbaA1 VAL 252 HB -0.03 -0.05 0.08 -0.04 2.12 2.07 1nbaA1 VAL 252 HG13 0.00 0.05 0.01 -0.04 0.97 0.99 1nbaA1 VAL 252 HG23 -0.02 0.07 0.03 -0.04 0.95 1.00 1nbaA1 GLU 253 H -0.01 0.13 0.11 -0.55 8.60 8.28 1nbaA1 GLU 253 HA -0.01 0.07 0.66 -0.75 4.29 4.26 1nbaA1 GLU 253 HB2 -0.01 0.00 0.03 -0.04 2.09 2.07 1nbaA1 GLU 253 HB3 -0.00 -0.02 0.07 -0.04 1.99 1.99 1nbaA1 GLU 253 HG2 -0.01 0.20 -0.10 -0.04 2.34 2.40 1nbaA1 GLU 253 HG3 -0.01 -0.04 0.05 -0.04 2.34 2.30 1nbaA1 ALA 254 H -0.01 0.08 0.12 -0.55 8.40 8.04 1nbaA1 ALA 254 HA -0.01 0.12 0.51 -0.75 4.34 4.21 1nbaA1 ALA 254 HB3 -0.01 0.00 0.07 -0.04 1.41 1.43 1nbaA1 PRO 255 HA 0.00 -0.02 0.57 -0.51 4.44 4.49 1nbaA1 PRO 255 HB2 0.00 -0.01 0.04 -0.04 2.28 2.27 1nbaA1 PRO 255 HB3 0.00 0.01 0.09 -0.04 2.02 2.08 1nbaA1 PRO 255 HG2 0.01 0.00 0.09 -0.04 2.03 2.09 1nbaA1 PRO 255 HG3 0.01 0.07 0.10 -0.04 2.03 2.16 1nbaA1 PRO 255 HD2 -0.00 0.04 0.22 -0.04 3.68 3.90 1nbaA1 PRO 255 HD3 -0.00 0.27 0.29 -0.04 3.65 4.17 1nbaA1 ALA 256 H -0.00 0.06 0.14 -0.55 8.40 8.05 1nbaA1 ALA 256 HA -0.00 0.05 0.47 -0.75 4.34 4.10 1nbaA1 ALA 256 HB3 -0.00 0.00 0.06 -0.04 1.41 1.43 1nbaA1 ASP 257 H -0.00 0.07 0.14 -0.55 8.40 8.06 1nbaA1 ASP 257 HA -0.00 0.12 0.45 -0.75 4.63 4.45 1nbaA1 ASP 257 HB2 -0.00 -0.03 0.12 -0.04 2.71 2.76 1nbaA1 ASP 257 HB3 -0.00 0.05 0.04 -0.04 2.70 2.75 1nbaA1 PRO 258 HA -0.00 0.08 0.35 -0.51 4.44 4.36 1nbaA1 PRO 258 HB2 -0.00 -0.02 0.01 -0.04 2.28 2.23 1nbaA1 PRO 258 HB3 0.00 0.03 0.10 -0.04 2.02 2.11 1nbaA1 PRO 258 HG2 0.00 -0.01 0.04 -0.04 2.03 2.02 1nbaA1 PRO 258 HG3 0.00 0.03 0.06 -0.04 2.03 2.08 1nbaA1 PRO 258 HD2 0.00 0.06 0.24 -0.04 3.68 3.94 1nbaA1 PRO 258 HD3 0.00 0.24 0.20 -0.04 3.65 4.05 1nbaA1 VAL 259 H -0.00 0.30 -0.52 -0.55 8.24 7.47 1nbaA1 VAL 259 HA -0.00 0.15 0.32 -0.75 4.13 3.85 1nbaA1 VAL 259 HB -0.00 0.11 -0.23 -0.04 2.12 1.95 1nbaA1 VAL 259 HG13 -0.00 -0.01 -0.07 -0.04 0.97 0.85 1nbaA1 VAL 259 HG23 -0.00 -0.00 0.03 -0.04 0.95 0.93