============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. PHE 6 1.000 37.425 4.777 33.427 -99.200 -91.000 PHE 11 1.000 28.390 7.595 35.897 -99.200 -91.000 PHE 20 1.000 30.071 6.583 44.411 -99.200 -91.000 TYR 45 0.840 26.787 26.825 52.760 -99.200 -91.000 TYR 52 0.840 37.915 2.815 36.602 -99.200 -91.000 TRP 59 1.040 55.333 10.532 36.161 -99.200 -91.000 TRP6 59 1.020 56.971 9.531 37.553 -99.200 -91.000 PHE 69 1.000 44.487 13.051 30.687 -99.200 -91.000 PHE 73 1.000 33.700 15.414 31.802 -99.200 -91.000 PHE 75 1.000 29.315 19.601 32.537 -99.200 -91.000 PHE 91 1.000 39.212 14.171 34.233 -99.200 -91.000 TYR 92 0.840 39.964 15.222 41.580 -99.200 -91.000 TYR 108 0.840 39.466 27.718 48.331 -99.200 -91.000 PHE 112 1.000 43.013 23.398 44.356 -99.200 -91.000 PHE 128 1.000 33.920 21.493 32.805 -99.200 -91.000 TYR 131 0.840 29.984 33.259 43.838 -99.200 -91.000 PHE 132 1.000 30.517 35.593 37.227 -99.200 -91.000 HIS 134 0.900 36.863 39.644 40.709 -99.200 -91.000 TYR 136 0.840 31.701 35.203 50.226 -99.200 -91.000 TRP 139 1.040 39.773 32.077 42.645 -99.200 -91.000 TRP6 139 1.020 39.380 31.977 44.980 -99.200 -91.000 TYR 143 0.840 34.796 35.810 31.664 -99.200 -91.000 HIS 145 0.900 35.900 30.958 35.725 -99.200 -91.000 TRP 161 1.040 30.312 26.719 30.416 -99.200 -91.000 TRP6 161 1.020 30.025 26.003 32.664 -99.200 -91.000 TRP 163 1.040 24.933 26.614 33.672 -99.200 -91.000 TRP6 163 1.020 23.416 27.954 34.895 -99.200 -91.000 PHE 170 1.000 31.017 14.752 23.872 -99.200 -91.000 TYR 175 0.840 49.545 15.791 29.306 -99.200 -91.000 TYR 188 0.840 26.033 23.989 27.478 -99.200 -91.000 PHE 195 1.000 30.772 27.912 25.453 -99.200 -91.000 TRP 210 1.040 51.665 3.681 40.243 -99.200 -91.000 TRP6 210 1.020 50.476 2.382 38.663 -99.200 -91.000 PHE 215 1.000 33.829 13.300 36.154 -99.200 -91.000 TYR 221 0.840 23.149 32.436 51.137 -99.200 -91.000 HIS 228 0.900 27.587 21.266 41.322 -99.200 -91.000 TRP 233 1.040 34.768 9.762 33.231 -99.200 -91.000 TRP6 233 1.020 35.371 8.901 35.350 -99.200 -91.000 PHE 235 1.000 41.489 8.397 32.076 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dbnA1 SER 1 HA 0.13 -0.08 0.23 -0.75 4.49 4.01 1dbnA1 SER 1 HB2 0.20 0.05 0.06 -0.04 3.95 4.21 1dbnA1 SER 1 HB3 0.20 -0.05 0.01 -0.04 3.93 4.05 1dbnA1 ASP 2 H 0.06 0.11 0.14 -0.55 8.40 8.16 1dbnA1 ASP 2 HA 0.00 0.19 0.81 -0.75 4.63 4.88 1dbnA1 ASP 2 HB2 0.03 0.02 0.07 -0.04 2.71 2.80 1dbnA1 ASP 2 HB3 0.02 -0.08 0.12 -0.04 2.70 2.72 1dbnA1 GLU 3 H 0.06 0.18 0.03 -0.55 8.60 8.31 1dbnA1 GLU 3 HA 0.04 0.29 0.77 -0.75 4.29 4.63 1dbnA1 GLU 3 HB2 0.03 -0.05 -0.20 -0.04 2.09 1.83 1dbnA1 GLU 3 HB3 0.03 -0.03 0.07 -0.04 1.99 2.02 1dbnA1 GLU 3 HG2 0.01 0.23 0.22 -0.04 2.34 2.76 1dbnA1 GLU 3 HG3 0.01 -0.04 0.06 -0.04 2.34 2.33 1dbnA1 LEU 4 H 0.06 0.57 0.30 -0.55 8.37 8.76 1dbnA1 LEU 4 HA 0.09 0.14 0.87 -0.75 4.35 4.70 1dbnA1 LEU 4 HB2 0.15 0.05 -0.05 -0.04 1.64 1.75 1dbnA1 LEU 4 HB3 0.19 -0.03 0.04 -0.04 1.64 1.81 1dbnA1 LEU 4 HG 0.24 -0.04 -0.35 -0.04 1.64 1.45 1dbnA1 LEU 4 HD13 0.16 -0.04 0.02 -0.04 0.93 1.02 1dbnA1 LEU 4 HD23 0.16 0.02 -0.10 -0.04 0.89 0.93 1dbnA1 SER 5 H 0.07 0.27 0.17 -0.55 8.46 8.42 1dbnA1 SER 5 HA -0.12 0.36 1.02 -0.75 4.49 5.01 1dbnA1 SER 5 HB2 -0.03 -0.01 -0.18 -0.04 3.95 3.68 1dbnA1 SER 5 HB3 -0.01 -0.04 0.08 -0.04 3.93 3.92 1dbnA1 PHE 6 H -0.53 0.62 0.40 -0.55 8.34 8.27 1dbnA1 PHE 6 HA -0.12 0.12 0.75 -0.75 4.62 4.62 1dbnA1 PHE 6 HB2 -0.24 0.01 0.09 -0.04 3.15 2.97 1dbnA1 PHE 6 HB3 -0.31 0.06 -0.08 -0.04 3.06 2.69 1dbnA1 PHE 6 HD2 -0.57 -0.00 -0.26 -0.04 7.28 6.41 1dbnA1 PHE 6 HE2 -1.47 0.03 -0.11 -0.04 7.38 5.79 1dbnA1 PHE 6 HZ -1.40 0.03 -0.06 -0.04 7.32 5.84 1dbnA1 THR 7 H 0.07 0.25 0.21 -0.55 8.28 8.26 1dbnA1 THR 7 HA -0.05 0.23 1.15 -0.75 4.39 4.96 1dbnA1 THR 7 HB 0.01 -0.02 0.14 -0.04 4.32 4.42 1dbnA1 THR 7 HG23 0.02 -0.02 -0.15 -0.04 1.22 1.03 1dbnA1 ILE 8 H 0.07 0.86 0.28 -0.55 8.25 8.91 1dbnA1 ILE 8 HA -0.01 0.14 0.95 -0.75 4.18 4.50 1dbnA1 ILE 8 HB 0.03 0.03 0.16 -0.04 1.89 2.07 1dbnA1 ILE 8 HG12 0.08 0.03 -0.08 -0.04 1.49 1.48 1dbnA1 ILE 8 HG13 0.18 -0.05 -0.30 -0.04 1.21 1.00 1dbnA1 ILE 8 HG23 -0.50 0.00 -0.24 -0.04 0.93 0.15 1dbnA1 ILE 8 HD13 0.36 -0.00 -0.10 -0.04 0.88 1.10 1dbnA1 ASN 9 H -0.02 0.18 0.06 -0.55 8.53 8.21 1dbnA1 ASN 9 HA 0.01 0.06 0.64 -0.75 4.76 4.71 1dbnA1 ASN 9 HB2 0.00 0.00 0.11 -0.04 2.88 2.95 1dbnA1 ASN 9 HB3 0.02 0.03 0.04 -0.04 2.79 2.83 1dbnA1 ASN 9 HD21 0.02 -0.00 -0.02 -0.04 7.03 6.98 1dbnA1 ASN 9 HD22 0.01 0.02 0.01 -0.04 7.74 7.75 1dbnA1 ASN 10 H -0.09 0.08 -0.03 -0.55 8.53 7.95 1dbnA1 ASN 10 HA -0.02 0.27 0.84 -0.75 4.76 5.10 1dbnA1 ASN 10 HB2 0.05 0.12 0.05 -0.04 2.88 3.06 1dbnA1 ASN 10 HB3 0.03 0.02 -0.10 -0.04 2.79 2.69 1dbnA1 ASN 10 HD21 0.03 -0.06 -0.03 -0.04 7.03 6.93 1dbnA1 ASN 10 HD22 0.05 0.14 -0.15 -0.04 7.74 7.74 1dbnA1 PHE 11 H 0.16 0.39 0.18 -0.55 8.34 8.52 1dbnA1 PHE 11 HA 0.14 0.01 0.53 -0.75 4.62 4.55 1dbnA1 PHE 11 HB2 0.12 0.21 -0.17 -0.04 3.15 3.27 1dbnA1 PHE 11 HB3 0.15 -0.06 -0.13 -0.04 3.06 2.98 1dbnA1 PHE 11 HD2 0.17 0.08 0.02 -0.04 7.28 7.51 1dbnA1 PHE 11 HE2 0.30 -0.06 -0.42 -0.04 7.38 7.17 1dbnA1 PHE 11 HZ 0.40 -0.01 -0.26 -0.04 7.32 7.40 1dbnA1 VAL 12 H 0.29 0.13 0.16 -0.55 8.24 8.27 1dbnA1 VAL 12 HA 0.12 0.24 0.80 -0.75 4.13 4.54 1dbnA1 VAL 12 HB 0.13 -0.11 0.06 -0.04 2.12 2.15 1dbnA1 VAL 12 HG13 0.07 0.04 -0.12 -0.04 0.97 0.92 1dbnA1 VAL 12 HG23 0.08 0.03 -0.14 -0.04 0.95 0.87 1dbnA1 PRO 13 HA 0.02 0.07 0.44 -0.51 4.44 4.45 1dbnA1 PRO 13 HB2 0.01 0.01 0.07 -0.04 2.28 2.33 1dbnA1 PRO 13 HB3 -0.01 0.03 0.04 -0.04 2.02 2.05 1dbnA1 PRO 13 HG2 0.03 0.02 0.07 -0.04 2.03 2.11 1dbnA1 PRO 13 HG3 0.04 0.13 -0.12 -0.04 2.03 2.03 1dbnA1 PRO 13 HD2 0.05 0.09 0.17 -0.04 3.68 3.95 1dbnA1 PRO 13 HD3 0.08 0.20 0.17 -0.04 3.65 4.05 1dbnA1 ASN 14 H -0.11 0.09 0.23 -0.55 8.53 8.20 1dbnA1 ASN 14 HA -0.18 0.03 0.33 -0.75 4.76 4.18 1dbnA1 ASN 14 HB2 -0.01 0.15 -0.18 -0.04 2.88 2.81 1dbnA1 ASN 14 HB3 -0.00 0.01 0.19 -0.04 2.79 2.95 1dbnA1 ASN 14 HD21 -0.06 -0.00 -0.02 -0.04 7.03 6.90 1dbnA1 ASN 14 HD22 -0.03 0.01 -0.08 -0.04 7.74 7.60 1dbnA1 GLU 15 H 0.20 0.30 -0.28 -0.55 8.60 8.28 1dbnA1 GLU 15 HA 0.14 -0.04 0.25 -0.75 4.29 3.88 1dbnA1 GLU 15 HB2 0.30 0.06 0.17 -0.04 2.09 2.57 1dbnA1 GLU 15 HB3 0.37 -0.02 0.06 -0.04 1.99 2.36 1dbnA1 GLU 15 HG2 0.18 -0.05 -0.23 -0.04 2.34 2.20 1dbnA1 GLU 15 HG3 0.15 -0.04 -0.04 -0.04 2.34 2.37 1dbnA1 ALA 16 H 0.08 0.07 0.18 -0.55 8.40 8.18 1dbnA1 ALA 16 HA 0.06 0.20 0.46 -0.75 4.34 4.29 1dbnA1 ALA 16 HB3 0.01 -0.01 0.13 -0.04 1.41 1.51 1dbnA1 ASP 17 H 0.01 0.03 -0.23 -0.55 8.40 7.66 1dbnA1 ASP 17 HA -0.22 0.20 0.75 -0.75 4.63 4.60 1dbnA1 ASP 17 HB2 -0.46 -0.05 0.23 -0.04 2.71 2.38 1dbnA1 ASP 17 HB3 -0.12 0.01 0.08 -0.04 2.70 2.62 1dbnA1 LEU 18 H -0.04 0.50 -0.53 -0.55 8.37 7.75 1dbnA1 LEU 18 HA -0.18 0.23 0.90 -0.75 4.35 4.55 1dbnA1 LEU 18 HB2 0.02 -0.07 -0.14 -0.04 1.64 1.41 1dbnA1 LEU 18 HB3 -0.77 -0.01 -0.15 -0.04 1.64 0.67 1dbnA1 LEU 18 HG -0.27 -0.00 -0.18 -0.04 1.64 1.15 1dbnA1 LEU 18 HD13 0.35 0.01 -0.16 -0.04 0.93 1.08 1dbnA1 LEU 18 HD23 0.11 -0.04 -0.15 -0.04 0.89 0.77 1dbnA1 LEU 19 H -0.23 0.87 0.24 -0.55 8.37 8.70 1dbnA1 LEU 19 HA -0.07 0.13 0.87 -0.75 4.35 4.52 1dbnA1 LEU 19 HB2 -0.13 -0.01 0.08 -0.04 1.64 1.54 1dbnA1 LEU 19 HB3 -0.07 0.04 -0.06 -0.04 1.64 1.51 1dbnA1 LEU 19 HG -0.14 -0.04 -0.15 -0.04 1.64 1.26 1dbnA1 LEU 19 HD13 -0.09 0.02 -0.05 -0.04 0.93 0.77 1dbnA1 LEU 19 HD23 -0.05 0.01 0.00 -0.04 0.89 0.81 1dbnA1 PHE 20 H 0.20 0.18 0.13 -0.55 8.34 8.29 1dbnA1 PHE 20 HA -0.01 0.22 0.92 -0.75 4.62 4.99 1dbnA1 PHE 20 HB2 -0.01 -0.03 0.07 -0.04 3.15 3.14 1dbnA1 PHE 20 HB3 -0.01 0.13 -0.10 -0.04 3.06 3.03 1dbnA1 PHE 20 HD2 -0.02 0.05 -0.24 -0.04 7.28 7.03 1dbnA1 PHE 20 HE2 -0.02 0.08 -0.24 -0.04 7.38 7.15 1dbnA1 PHE 20 HZ 0.03 -0.07 -0.10 -0.04 7.32 7.14 1dbnA1 GLN 21 H 0.09 0.70 0.42 -0.55 8.47 9.13 1dbnA1 GLN 21 HA 0.04 0.13 0.87 -0.75 4.36 4.64 1dbnA1 GLN 21 HB2 0.01 -0.03 0.08 -0.04 2.15 2.17 1dbnA1 GLN 21 HB3 0.00 -0.09 0.06 -0.04 2.02 1.96 1dbnA1 GLN 21 HG2 0.01 0.06 -0.16 -0.04 2.40 2.27 1dbnA1 GLN 21 HG3 -0.00 0.04 -0.45 -0.04 2.39 1.93 1dbnA1 GLN 21 HE21 -0.01 0.63 0.11 -0.04 6.97 7.65 1dbnA1 GLN 21 HE22 -0.01 -0.07 -0.07 -0.04 7.69 7.50 1dbnA1 GLY 22 H 0.02 0.13 0.19 -0.55 8.43 8.23 1dbnA1 GLY 22 HA2 0.01 0.01 0.43 -0.51 4.01 3.95 1dbnA1 GLY 22 HA3 0.01 0.19 0.73 -0.51 4.01 4.43 1dbnA1 GLU 23 H 0.02 0.57 0.44 -0.55 8.60 9.08 1dbnA1 GLU 23 HA 0.00 0.17 0.76 -0.75 4.29 4.48 1dbnA1 GLU 23 HB2 0.01 -0.06 0.09 -0.04 2.09 2.10 1dbnA1 GLU 23 HB3 0.01 -0.06 0.17 -0.04 1.99 2.07 1dbnA1 GLU 23 HG2 0.01 0.04 -0.01 -0.04 2.34 2.34 1dbnA1 GLU 23 HG3 0.01 0.01 0.11 -0.04 2.34 2.43 1dbnA1 ALA 24 H 0.06 0.12 -0.20 -0.55 8.40 7.83 1dbnA1 ALA 24 HA 0.05 0.35 0.50 -0.75 4.34 4.48 1dbnA1 ALA 24 HB3 0.15 -0.06 0.01 -0.04 1.41 1.47 1dbnA1 SER 25 H 0.07 0.53 0.19 -0.55 8.46 8.71 1dbnA1 SER 25 HA -0.56 0.01 0.32 -0.75 4.49 3.51 1dbnA1 SER 25 HB2 -0.26 -0.11 0.11 -0.04 3.95 3.65 1dbnA1 SER 25 HB3 -0.18 0.33 -0.13 -0.04 3.93 3.91 1dbnA1 VAL 26 H -0.19 0.15 0.16 -0.55 8.24 7.80 1dbnA1 VAL 26 HA 0.01 0.29 1.08 -0.75 4.13 4.75 1dbnA1 VAL 26 HB 0.07 0.00 -0.24 -0.04 2.12 1.91 1dbnA1 VAL 26 HG13 0.18 -0.04 0.03 -0.04 0.97 1.11 1dbnA1 VAL 26 HG23 0.14 -0.04 -0.62 -0.04 0.95 0.39 1dbnA1 SER 27 H 0.02 0.52 0.24 -0.55 8.46 8.69 1dbnA1 SER 27 HA -0.00 0.15 0.49 -0.75 4.49 4.37 1dbnA1 SER 27 HB2 0.02 -0.03 0.15 -0.04 3.95 4.04 1dbnA1 SER 27 HB3 0.02 0.13 0.11 -0.04 3.93 4.14 1dbnA1 SER 28 H 0.01 0.18 0.18 -0.55 8.46 8.28 1dbnA1 SER 28 HA 0.03 0.14 0.42 -0.75 4.49 4.33 1dbnA1 SER 28 HB2 0.02 0.06 0.13 -0.04 3.95 4.12 1dbnA1 SER 28 HB3 0.01 0.02 0.16 -0.04 3.93 4.07 1dbnA1 THR 29 H 0.04 -0.08 -0.49 -0.55 8.28 7.21 1dbnA1 THR 29 HA 0.05 0.21 0.63 -0.75 4.39 4.52 1dbnA1 THR 29 HB 0.04 -0.02 0.00 -0.04 4.32 4.30 1dbnA1 THR 29 HG23 0.05 -0.04 -0.12 -0.04 1.22 1.07 1dbnA1 GLY 30 H 0.08 0.47 -0.46 -0.55 8.43 7.97 1dbnA1 GLY 30 HA2 0.16 0.14 0.09 -0.51 4.01 3.89 1dbnA1 GLY 30 HA3 0.13 0.16 0.53 -0.51 4.01 4.32 1dbnA1 VAL 31 H 0.09 -0.07 -0.10 -0.55 8.24 7.61 1dbnA1 VAL 31 HA 0.22 0.37 1.06 -0.75 4.13 5.02 1dbnA1 VAL 31 HB 0.09 0.07 -0.09 -0.04 2.12 2.14 1dbnA1 VAL 31 HG13 0.09 0.01 -0.21 -0.04 0.97 0.82 1dbnA1 VAL 31 HG23 0.04 -0.04 -0.21 -0.04 0.95 0.69 1dbnA1 LEU 32 H -0.12 0.71 0.27 -0.55 8.37 8.69 1dbnA1 LEU 32 HA -0.16 0.07 0.62 -0.75 4.35 4.13 1dbnA1 LEU 32 HB2 -1.33 0.00 0.02 -0.04 1.64 0.29 1dbnA1 LEU 32 HB3 -0.63 0.03 0.26 -0.04 1.64 1.26 1dbnA1 LEU 32 HG -0.28 -0.05 -0.21 -0.04 1.64 1.06 1dbnA1 LEU 32 HD13 -0.02 0.05 -0.25 -0.04 0.93 0.67 1dbnA1 LEU 32 HD23 -0.48 -0.00 -0.10 -0.04 0.89 0.28 1dbnA1 GLN 33 H -0.02 0.68 0.43 -0.55 8.47 9.01 1dbnA1 GLN 33 HA -0.01 0.03 0.76 -0.75 4.36 4.38 1dbnA1 GLN 33 HB2 -0.00 0.05 0.11 -0.04 2.15 2.26 1dbnA1 GLN 33 HB3 0.01 0.13 -0.01 -0.04 2.02 2.10 1dbnA1 GLN 33 HG2 0.01 -0.04 -0.17 -0.04 2.40 2.17 1dbnA1 GLN 33 HG3 0.01 0.07 -0.08 -0.04 2.39 2.34 1dbnA1 GLN 33 HE21 0.00 -0.03 -0.02 -0.04 6.97 6.89 1dbnA1 GLN 33 HE22 -0.01 0.09 -0.07 -0.04 7.69 7.66 1dbnA1 LEU 34 H -0.01 0.52 0.19 -0.55 8.37 8.53 1dbnA1 LEU 34 HA 0.01 -0.02 0.30 -0.75 4.35 3.89 1dbnA1 LEU 34 HB2 0.04 0.03 0.15 -0.04 1.64 1.82 1dbnA1 LEU 34 HB3 -0.02 -0.00 -0.13 -0.04 1.64 1.44 1dbnA1 LEU 34 HG -0.09 -0.03 -0.19 -0.04 1.64 1.30 1dbnA1 LEU 34 HD13 -0.05 -0.00 -0.22 -0.04 0.93 0.61 1dbnA1 LEU 34 HD23 -0.20 0.05 -0.02 -0.04 0.89 0.68 1dbnA1 THR 35 H 0.10 0.01 -0.09 -0.55 8.28 7.75 1dbnA1 THR 35 HA 0.04 0.13 0.56 -0.75 4.39 4.37 1dbnA1 THR 35 HB 0.08 0.08 -0.07 -0.04 4.32 4.37 1dbnA1 THR 35 HG23 0.10 -0.01 -0.42 -0.04 1.22 0.85 1dbnA1 LYS 36 H 0.02 0.06 0.01 -0.55 8.42 7.96 1dbnA1 LYS 36 HA 0.00 0.13 0.35 -0.75 4.32 4.05 1dbnA1 LYS 36 HB2 0.01 0.05 0.10 -0.04 1.87 1.99 1dbnA1 LYS 36 HB3 0.01 -0.04 0.06 -0.04 1.79 1.77 1dbnA1 LYS 36 HG2 -0.00 -0.03 -0.26 -0.04 1.46 1.13 1dbnA1 LYS 36 HG3 -0.01 0.06 0.00 -0.04 1.46 1.47 1dbnA1 LYS 36 HD2 -0.01 -0.02 -0.05 -0.04 1.69 1.58 1dbnA1 LYS 36 HD3 -0.00 0.03 -0.00 -0.04 1.68 1.66 1dbnA1 LYS 36 HE2 0.01 0.00 -0.06 -0.04 2.99 2.90 1dbnA1 LYS 36 HE3 -0.00 -0.05 -0.11 -0.04 2.99 2.79 1dbnA1 VAL 37 H -0.00 0.26 0.17 -0.55 8.24 8.12 1dbnA1 VAL 37 HA -0.01 0.30 0.79 -0.75 4.13 4.46 1dbnA1 VAL 37 HB -0.00 -0.02 -0.38 -0.04 2.12 1.68 1dbnA1 VAL 37 HG13 0.00 0.04 -0.26 -0.04 0.97 0.72 1dbnA1 VAL 37 HG23 0.00 -0.04 -0.19 -0.04 0.95 0.68 1dbnA1 GLU 38 H -0.01 0.72 0.15 -0.55 8.60 8.92 1dbnA1 GLU 38 HA -0.00 0.12 0.86 -0.75 4.29 4.51 1dbnA1 GLU 38 HB2 -0.01 0.05 0.08 -0.04 2.09 2.17 1dbnA1 GLU 38 HB3 -0.01 0.01 0.02 -0.04 1.99 1.97 1dbnA1 GLU 38 HG2 -0.01 0.07 -0.14 -0.04 2.34 2.23 1dbnA1 GLU 38 HG3 -0.01 -0.06 -0.47 -0.04 2.34 1.76 1dbnA1 ASN 39 H -0.00 0.19 0.10 -0.55 8.53 8.27 1dbnA1 ASN 39 HA 0.00 0.04 0.31 -0.75 4.76 4.36 1dbnA1 ASN 39 HB2 -0.00 0.25 0.16 -0.04 2.88 3.24 1dbnA1 ASN 39 HB3 0.00 0.01 0.18 -0.04 2.79 2.95 1dbnA1 ASN 39 HD21 -0.00 -0.00 -0.10 -0.04 7.03 6.89 1dbnA1 ASN 39 HD22 -0.00 0.09 -0.15 -0.04 7.74 7.64 1dbnA1 GLY 40 H 0.00 -0.00 -0.47 -0.55 8.43 7.42 1dbnA1 GLY 40 HA2 0.01 -0.03 0.14 -0.51 4.01 3.62 1dbnA1 GLY 40 HA3 0.01 0.16 0.49 -0.51 4.01 4.16 1dbnA1 GLN 41 H -0.00 0.26 -0.47 -0.55 8.47 7.71 1dbnA1 GLN 41 HA -0.00 0.24 0.83 -0.75 4.36 4.68 1dbnA1 GLN 41 HB2 -0.00 0.12 0.01 -0.04 2.15 2.24 1dbnA1 GLN 41 HB3 -0.01 -0.00 -0.07 -0.04 2.02 1.90 1dbnA1 GLN 41 HG2 -0.01 -0.04 -0.04 -0.04 2.40 2.27 1dbnA1 GLN 41 HG3 -0.01 0.04 0.00 -0.04 2.39 2.39 1dbnA1 GLN 41 HE21 0.00 0.01 -0.13 -0.04 6.97 6.82 1dbnA1 GLN 41 HE22 0.00 0.02 -0.19 -0.04 7.69 7.47 1dbnA1 PRO 42 HA -0.02 0.12 0.53 -0.51 4.44 4.56 1dbnA1 PRO 42 HB2 -0.05 0.07 -0.25 -0.04 2.28 2.01 1dbnA1 PRO 42 HB3 -0.05 -0.05 -0.32 -0.04 2.02 1.56 1dbnA1 PRO 42 HG2 -0.03 0.02 -0.11 -0.04 2.03 1.88 1dbnA1 PRO 42 HG3 -0.02 0.08 -0.14 -0.04 2.03 1.91 1dbnA1 PRO 42 HD2 -0.00 0.09 0.18 -0.04 3.68 3.91 1dbnA1 PRO 42 HD3 -0.00 0.15 0.05 -0.04 3.65 3.80 1dbnA1 GLN 43 H -0.02 0.71 0.29 -0.55 8.47 8.91 1dbnA1 GLN 43 HA -0.03 0.11 0.80 -0.75 4.36 4.48 1dbnA1 GLN 43 HB2 -0.01 -0.00 0.01 -0.04 2.15 2.11 1dbnA1 GLN 43 HB3 -0.01 0.02 -0.01 -0.04 2.02 1.98 1dbnA1 GLN 43 HG2 -0.01 -0.01 -0.19 -0.04 2.40 2.16 1dbnA1 GLN 43 HG3 -0.01 -0.04 -0.13 -0.04 2.39 2.18 1dbnA1 GLN 43 HE21 -0.01 -0.02 -0.11 -0.04 6.97 6.79 1dbnA1 GLN 43 HE22 -0.01 -0.04 -0.03 -0.04 7.69 7.58 1dbnA1 LYS 44 H -0.05 0.08 0.12 -0.55 8.42 8.01 1dbnA1 LYS 44 HA -0.19 0.02 0.30 -0.75 4.32 3.70 1dbnA1 LYS 44 HB2 -0.33 0.13 0.08 -0.04 1.87 1.71 1dbnA1 LYS 44 HB3 -0.16 -0.05 0.12 -0.04 1.79 1.66 1dbnA1 LYS 44 HG2 -0.00 -0.05 0.08 -0.04 1.46 1.45 1dbnA1 LYS 44 HG3 0.14 0.05 -0.20 -0.04 1.46 1.42 1dbnA1 LYS 44 HD2 0.09 -0.01 0.03 -0.04 1.69 1.75 1dbnA1 LYS 44 HD3 -0.06 -0.02 0.06 -0.04 1.68 1.62 1dbnA1 LYS 44 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 1dbnA1 LYS 44 HE3 0.07 0.02 -0.02 -0.04 2.99 3.02 1dbnA1 TYR 45 H -0.54 0.37 -0.05 -0.55 8.29 7.52 1dbnA1 TYR 45 HA -0.02 0.31 0.38 -0.75 4.56 4.47 1dbnA1 TYR 45 HB2 -0.03 0.07 -0.08 -0.04 3.06 2.98 1dbnA1 TYR 45 HB3 -0.02 -0.04 0.18 -0.04 2.98 3.06 1dbnA1 TYR 45 HD2 -0.04 -0.00 -0.05 -0.04 7.15 7.02 1dbnA1 TYR 45 HE2 -0.06 -0.05 -0.04 -0.04 6.85 6.66 1dbnA1 SER 46 H -0.01 0.05 -0.00 -0.55 8.46 7.95 1dbnA1 SER 46 HA 0.04 0.19 0.92 -0.75 4.49 4.88 1dbnA1 SER 46 HB2 0.02 0.17 -0.10 -0.04 3.95 4.00 1dbnA1 SER 46 HB3 0.03 -0.02 0.08 -0.04 3.93 3.98 1dbnA1 VAL 47 H 0.02 0.24 0.24 -0.55 8.24 8.20 1dbnA1 VAL 47 HA -0.02 0.30 1.08 -0.75 4.13 4.74 1dbnA1 VAL 47 HB 0.00 -0.03 0.12 -0.04 2.12 2.17 1dbnA1 VAL 47 HG13 -0.03 0.03 -0.10 -0.04 0.97 0.83 1dbnA1 VAL 47 HG23 0.02 -0.02 -0.24 -0.04 0.95 0.67 1dbnA1 GLY 48 H -0.03 0.64 0.31 -0.55 8.43 8.80 1dbnA1 GLY 48 HA2 0.01 0.14 1.09 -0.51 4.01 4.74 1dbnA1 GLY 48 HA3 0.01 0.32 0.40 -0.51 4.01 4.23 1dbnA1 ARG 49 H 0.03 0.60 0.40 -0.55 8.46 8.94 1dbnA1 ARG 49 HA 0.01 0.28 0.94 -0.75 4.34 4.81 1dbnA1 ARG 49 HB2 -0.01 -0.11 -0.01 -0.04 1.90 1.73 1dbnA1 ARG 49 HB3 0.04 0.07 -0.07 -0.04 1.80 1.81 1dbnA1 ARG 49 HG2 -0.10 0.04 0.06 -0.04 1.67 1.63 1dbnA1 ARG 49 HG3 -0.07 0.06 -0.47 -0.04 1.67 1.15 1dbnA1 ARG 49 HD2 -0.21 0.22 -0.11 -0.04 3.22 3.07 1dbnA1 ARG 49 HD3 -0.08 -0.14 -0.17 -0.04 3.22 2.78 1dbnA1 ALA 50 H -0.00 0.51 0.31 -0.55 8.40 8.68 1dbnA1 ALA 50 HA -0.22 0.39 0.97 -0.75 4.34 4.73 1dbnA1 ALA 50 HB3 -0.17 -0.04 -0.06 -0.04 1.41 1.10 1dbnA1 LEU 51 H -0.19 0.52 0.27 -0.55 8.37 8.42 1dbnA1 LEU 51 HA -0.06 0.19 1.01 -0.75 4.35 4.73 1dbnA1 LEU 51 HB2 -0.11 -0.02 -0.05 -0.04 1.64 1.42 1dbnA1 LEU 51 HB3 -0.12 0.08 -0.09 -0.04 1.64 1.46 1dbnA1 LEU 51 HG -0.10 -0.09 -0.77 -0.04 1.64 0.65 1dbnA1 LEU 51 HD13 -0.04 0.02 -0.25 -0.04 0.93 0.62 1dbnA1 LEU 51 HD23 -0.37 -0.02 -0.49 -0.04 0.89 -0.03 1dbnA1 TYR 52 H 0.24 0.54 0.31 -0.55 8.29 8.84 1dbnA1 TYR 52 HA -0.13 0.12 0.61 -0.75 4.56 4.41 1dbnA1 TYR 52 HB2 -0.31 -0.03 0.14 -0.04 3.06 2.81 1dbnA1 TYR 52 HB3 -0.24 0.04 0.16 -0.04 2.98 2.90 1dbnA1 TYR 52 HD2 -0.55 0.14 0.03 -0.04 7.15 6.73 1dbnA1 TYR 52 HE2 -0.40 -0.01 0.02 -0.04 6.85 6.42 1dbnA1 ALA 53 H -0.78 0.52 0.13 -0.55 8.40 7.73 1dbnA1 ALA 53 HA -0.26 0.07 0.21 -0.75 4.34 3.60 1dbnA1 ALA 53 HB3 -0.38 -0.03 -0.00 -0.04 1.41 0.96 1dbnA1 ALA 54 H -0.75 -0.02 -0.24 -0.55 8.40 6.84 1dbnA1 ALA 54 HA -0.12 0.21 0.83 -0.75 4.34 4.51 1dbnA1 ALA 54 HB3 0.08 -0.01 0.04 -0.04 1.41 1.47 1dbnA1 PRO 55 HA 0.03 0.14 0.49 -0.51 4.44 4.59 1dbnA1 PRO 55 HB2 -0.04 -0.04 -0.02 -0.04 2.28 2.14 1dbnA1 PRO 55 HB3 0.04 -0.03 -0.01 -0.04 2.02 1.99 1dbnA1 PRO 55 HG2 -0.20 -0.03 0.06 -0.04 2.03 1.82 1dbnA1 PRO 55 HG3 -0.10 0.10 0.05 -0.04 2.03 2.04 1dbnA1 PRO 55 HD2 -0.12 0.01 0.22 -0.04 3.68 3.75 1dbnA1 PRO 55 HD3 -0.12 0.33 0.36 -0.04 3.65 4.18 1dbnA1 VAL 56 H 0.11 0.97 0.45 -0.55 8.24 9.23 1dbnA1 VAL 56 HA 0.21 0.13 0.86 -0.75 4.13 4.58 1dbnA1 VAL 56 HB -0.00 -0.01 -0.01 -0.04 2.12 2.05 1dbnA1 VAL 56 HG13 0.15 0.00 -0.23 -0.04 0.97 0.85 1dbnA1 VAL 56 HG23 -0.08 0.00 -0.08 -0.04 0.95 0.75 1dbnA1 ARG 57 H -0.03 0.18 0.10 -0.55 8.46 8.15 1dbnA1 ARG 57 HA -1.10 0.18 0.71 -0.75 4.34 3.38 1dbnA1 ARG 57 HB2 -1.02 0.05 0.13 -0.04 1.90 1.02 1dbnA1 ARG 57 HB3 -0.33 0.13 0.20 -0.04 1.80 1.76 1dbnA1 ARG 57 HG2 -0.49 -0.12 -0.18 -0.04 1.67 0.84 1dbnA1 ARG 57 HG3 -1.31 0.00 0.03 -0.04 1.67 0.35 1dbnA1 ARG 57 HD2 -0.47 -0.05 -0.03 -0.04 3.22 2.63 1dbnA1 ARG 57 HD3 -0.22 0.32 -0.06 -0.04 3.22 3.22 1dbnA1 ILE 58 H -0.53 0.75 0.38 -0.55 8.25 8.30 1dbnA1 ILE 58 HA -0.01 0.06 0.68 -0.75 4.18 4.16 1dbnA1 ILE 58 HB -0.25 0.22 -0.03 -0.04 1.89 1.79 1dbnA1 ILE 58 HG12 -0.11 0.16 -0.18 -0.04 1.49 1.31 1dbnA1 ILE 58 HG13 -0.03 0.00 -0.17 -0.04 1.21 0.98 1dbnA1 ILE 58 HG23 0.20 -0.04 -0.15 -0.04 0.93 0.90 1dbnA1 ILE 58 HD13 0.06 -0.02 -0.21 -0.04 0.88 0.67 1dbnA1 TRP 59 H -0.58 0.35 0.20 -0.55 7.97 7.39 1dbnA1 TRP 59 HA -0.06 0.11 0.44 -0.75 4.62 4.35 1dbnA1 TRP 59 HB2 -0.03 0.07 0.06 -0.04 3.23 3.29 1dbnA1 TRP 59 HB3 -0.02 0.02 0.08 -0.04 3.23 3.27 1dbnA1 TRP 59 HD1 -0.02 -0.05 -0.41 -0.04 7.22 6.69 1dbnA1 TRP 59 HE1 -0.02 0.65 -0.19 -0.04 10.20 10.59 1dbnA1 TRP 59 HE3 -0.06 -0.08 -0.64 -0.04 7.59 6.77 1dbnA1 TRP 59 HZ2 -0.01 0.08 0.01 -0.04 7.44 7.49 1dbnA1 TRP 59 HZ3 -0.02 -0.16 -0.01 -0.04 7.13 6.90 1dbnA1 TRP 59 HH2 -0.00 -0.01 0.01 -0.04 7.19 7.15 1dbnA1 GLY 60 H 0.28 0.63 0.14 -0.55 8.43 8.94 1dbnA1 GLY 60 HA2 0.12 0.18 0.93 -0.51 4.01 4.73 1dbnA1 GLY 60 HA3 0.08 -0.01 0.33 -0.51 4.01 3.90 1dbnA1 ASN 61 H 0.38 0.22 0.14 -0.55 8.53 8.73 1dbnA1 ASN 61 HA 0.10 0.17 0.51 -0.75 4.76 4.79 1dbnA1 ASN 61 HB2 0.09 0.06 0.05 -0.04 2.88 3.04 1dbnA1 ASN 61 HB3 0.26 0.06 0.08 -0.04 2.79 3.15 1dbnA1 ASN 61 HD21 0.14 0.01 0.01 -0.04 7.03 7.15 1dbnA1 ASN 61 HD22 0.13 0.04 -0.01 -0.04 7.74 7.86 1dbnA1 THR 62 H 0.11 0.04 -0.05 -0.55 8.28 7.83 1dbnA1 THR 62 HA 0.05 0.12 0.40 -0.75 4.39 4.22 1dbnA1 THR 62 HB 0.05 0.05 0.03 -0.04 4.32 4.41 1dbnA1 THR 62 HG23 0.07 -0.00 0.05 -0.04 1.22 1.29 1dbnA1 THR 63 H 0.07 -0.08 -0.46 -0.55 8.28 7.27 1dbnA1 THR 63 HA 0.03 0.18 0.65 -0.75 4.39 4.50 1dbnA1 THR 63 HB 0.05 -0.10 0.01 -0.04 4.32 4.24 1dbnA1 THR 63 HG23 0.03 0.02 0.03 -0.04 1.22 1.25 1dbnA1 GLY 64 H 0.07 0.60 0.05 -0.55 8.43 8.61 1dbnA1 GLY 64 HA2 0.00 0.00 0.36 -0.51 4.01 3.87 1dbnA1 GLY 64 HA3 0.01 0.11 0.58 -0.51 4.01 4.20 1dbnA1 SER 65 H 0.05 -0.05 -0.48 -0.55 8.46 7.44 1dbnA1 SER 65 HA 0.04 0.16 0.61 -0.75 4.49 4.54 1dbnA1 SER 65 HB2 0.04 0.13 0.06 -0.04 3.95 4.14 1dbnA1 SER 65 HB3 0.03 0.04 0.02 -0.04 3.93 3.98 1dbnA1 VAL 66 H 0.07 0.23 0.21 -0.55 8.24 8.21 1dbnA1 VAL 66 HA 0.22 0.18 1.03 -0.75 4.13 4.80 1dbnA1 VAL 66 HB 0.13 -0.05 0.03 -0.04 2.12 2.19 1dbnA1 VAL 66 HG13 0.27 0.03 0.05 -0.04 0.97 1.28 1dbnA1 VAL 66 HG23 0.05 -0.00 -0.14 -0.04 0.95 0.82 1dbnA1 ALA 67 H 0.19 0.86 0.30 -0.55 8.40 9.20 1dbnA1 ALA 67 HA 0.11 0.24 0.57 -0.75 4.34 4.50 1dbnA1 ALA 67 HB3 0.15 -0.01 0.00 -0.04 1.41 1.51 1dbnA1 SER 68 H 0.10 0.48 0.42 -0.55 8.46 8.91 1dbnA1 SER 68 HA 0.10 0.09 0.96 -0.75 4.49 4.89 1dbnA1 SER 68 HB2 0.00 0.07 0.31 -0.04 3.95 4.30 1dbnA1 SER 68 HB3 -0.05 0.06 0.20 -0.04 3.93 4.10 1dbnA1 PHE 69 H -0.19 0.29 0.41 -0.55 8.34 8.29 1dbnA1 PHE 69 HA -0.15 0.26 1.00 -0.75 4.62 4.97 1dbnA1 PHE 69 HB2 -0.50 0.09 0.20 -0.04 3.15 2.89 1dbnA1 PHE 69 HB3 -0.03 -0.03 -0.18 -0.04 3.06 2.78 1dbnA1 PHE 69 HD2 0.02 0.04 -0.28 -0.04 7.28 7.01 1dbnA1 PHE 69 HE2 0.06 0.01 -0.18 -0.04 7.38 7.22 1dbnA1 PHE 69 HZ 0.23 0.01 -0.19 -0.04 7.32 7.32 1dbnA1 SER 70 H -0.11 0.54 0.41 -0.55 8.46 8.76 1dbnA1 SER 70 HA 0.06 0.30 0.94 -0.75 4.49 5.02 1dbnA1 SER 70 HB2 -0.06 0.04 -0.12 -0.04 3.95 3.77 1dbnA1 SER 70 HB3 -0.07 -0.05 0.06 -0.04 3.93 3.83 1dbnA1 THR 71 H 0.07 0.69 0.49 -0.55 8.28 8.98 1dbnA1 THR 71 HA 0.01 0.31 1.27 -0.75 4.39 5.23 1dbnA1 THR 71 HB 0.01 -0.07 0.02 -0.04 4.32 4.24 1dbnA1 THR 71 HG23 0.67 -0.02 0.13 -0.04 1.22 1.96 1dbnA1 SER 72 H 0.22 0.59 0.45 -0.55 8.46 9.18 1dbnA1 SER 72 HA -0.25 0.40 1.11 -0.75 4.49 5.00 1dbnA1 SER 72 HB2 0.11 -0.06 0.08 -0.04 3.95 4.03 1dbnA1 SER 72 HB3 -0.09 -0.00 0.01 -0.04 3.93 3.80 1dbnA1 PHE 73 H -0.60 0.66 0.42 -0.55 8.34 8.27 1dbnA1 PHE 73 HA 0.24 0.02 0.42 -0.75 4.62 4.55 1dbnA1 PHE 73 HB2 0.13 0.13 0.25 -0.04 3.15 3.62 1dbnA1 PHE 73 HB3 0.44 -0.01 0.20 -0.04 3.06 3.64 1dbnA1 PHE 73 HD2 0.14 -0.02 -0.35 -0.04 7.28 7.01 1dbnA1 PHE 73 HE2 -0.23 -0.02 -0.16 -0.04 7.38 6.93 1dbnA1 PHE 73 HZ 0.31 0.00 -0.12 -0.04 7.32 7.47 1dbnA1 THR 74 H 0.32 0.17 0.36 -0.55 8.28 8.57 1dbnA1 THR 74 HA 0.01 0.47 1.31 -0.75 4.39 5.43 1dbnA1 THR 74 HB 0.11 0.08 0.12 -0.04 4.32 4.60 1dbnA1 THR 74 HG23 0.30 -0.01 -0.06 -0.04 1.22 1.41 1dbnA1 PHE 75 H -0.22 0.50 0.42 -0.55 8.34 8.49 1dbnA1 PHE 75 HA 0.07 0.14 0.94 -0.75 4.62 5.02 1dbnA1 PHE 75 HB2 0.00 0.13 0.06 -0.04 3.15 3.29 1dbnA1 PHE 75 HB3 0.03 -0.02 -0.20 -0.04 3.06 2.82 1dbnA1 PHE 75 HD2 0.05 0.01 -0.34 -0.04 7.28 6.95 1dbnA1 PHE 75 HE2 -0.30 -0.00 -0.15 -0.04 7.38 6.89 1dbnA1 PHE 75 HZ -0.75 0.00 -0.13 -0.04 7.32 6.40 1dbnA1 VAL 76 H 0.31 0.69 0.33 -0.55 8.24 9.02 1dbnA1 VAL 76 HA 0.24 0.29 0.89 -0.75 4.13 4.80 1dbnA1 VAL 76 HB 0.15 -0.07 0.00 -0.04 2.12 2.16 1dbnA1 VAL 76 HG13 0.15 -0.00 -0.28 -0.04 0.97 0.79 1dbnA1 VAL 76 HG23 0.11 0.02 -0.30 -0.04 0.95 0.73 1dbnA1 VAL 77 H 0.47 0.30 0.05 -0.55 8.24 8.51 1dbnA1 VAL 77 HA 0.20 0.42 0.86 -0.75 4.13 4.85 1dbnA1 VAL 77 HB 0.86 -0.04 0.14 -0.04 2.12 3.04 1dbnA1 VAL 77 HG13 -0.04 0.04 -0.12 -0.04 0.97 0.81 1dbnA1 VAL 77 HG23 0.53 0.01 -0.14 -0.04 0.95 1.31 1dbnA1 LYS 78 H 0.14 0.18 0.04 -0.55 8.42 8.23 1dbnA1 LYS 78 HA 0.26 0.05 0.88 -0.75 4.32 4.76 1dbnA1 LYS 78 HB2 0.11 -0.02 -0.02 -0.04 1.87 1.90 1dbnA1 LYS 78 HB3 0.08 -0.00 0.10 -0.04 1.79 1.93 1dbnA1 LYS 78 HG2 0.07 0.06 -0.26 -0.04 1.46 1.29 1dbnA1 LYS 78 HG3 0.06 0.03 -0.09 -0.04 1.46 1.42 1dbnA1 LYS 78 HD2 0.04 0.00 -0.03 -0.04 1.69 1.66 1dbnA1 LYS 78 HD3 0.04 -0.01 -0.05 -0.04 1.68 1.63 1dbnA1 LYS 78 HE2 0.02 -0.01 -0.04 -0.04 2.99 2.92 1dbnA1 LYS 78 HE3 0.03 0.03 -0.09 -0.04 2.99 2.92 1dbnA1 ALA 79 H 0.33 0.19 0.11 -0.55 8.40 8.48 1dbnA1 ALA 79 HA 0.07 0.28 1.05 -0.75 4.34 4.99 1dbnA1 ALA 79 HB3 0.19 0.01 -0.15 -0.04 1.41 1.42 1dbnA1 PRO 80 HA 0.04 0.05 0.47 -0.51 4.44 4.49 1dbnA1 PRO 80 HB2 0.02 0.01 0.01 -0.04 2.28 2.27 1dbnA1 PRO 80 HB3 0.02 0.01 0.09 -0.04 2.02 2.09 1dbnA1 PRO 80 HG2 0.01 0.03 0.07 -0.04 2.03 2.10 1dbnA1 PRO 80 HG3 -0.00 0.04 0.06 -0.04 2.03 2.08 1dbnA1 PRO 80 HD2 0.02 0.55 0.27 -0.04 3.68 4.48 1dbnA1 PRO 80 HD3 0.02 0.08 0.12 -0.04 3.65 3.83 1dbnA1 ASN 81 H 0.05 0.23 -0.30 -0.55 8.53 7.96 1dbnA1 ASN 81 HA 0.05 0.15 0.84 -0.75 4.76 5.05 1dbnA1 ASN 81 HB2 0.03 0.19 0.19 -0.04 2.88 3.25 1dbnA1 ASN 81 HB3 0.04 -0.08 0.12 -0.04 2.79 2.83 1dbnA1 ASN 81 HD21 0.02 -0.05 -0.05 -0.04 7.03 6.91 1dbnA1 ASN 81 HD22 0.03 0.02 0.05 -0.04 7.74 7.80 1dbnA1 PRO 82 HA 0.42 0.04 0.27 -0.51 4.44 4.65 1dbnA1 PRO 82 HB2 0.14 0.02 -0.04 -0.04 2.28 2.36 1dbnA1 PRO 82 HB3 0.12 0.02 0.08 -0.04 2.02 2.20 1dbnA1 PRO 82 HG2 0.06 -0.10 0.08 -0.04 2.03 2.03 1dbnA1 PRO 82 HG3 0.03 0.05 0.06 -0.04 2.03 2.13 1dbnA1 PRO 82 HD2 0.06 0.12 0.19 -0.04 3.68 4.00 1dbnA1 PRO 82 HD3 0.08 0.29 -0.10 -0.04 3.65 3.88 1dbnA1 ASP 83 H 0.08 0.08 -0.18 -0.55 8.40 7.83 1dbnA1 ASP 83 HA 0.09 0.00 0.32 -0.75 4.63 4.29 1dbnA1 ASP 83 HB2 0.04 0.02 0.02 -0.04 2.71 2.75 1dbnA1 ASP 83 HB3 0.03 -0.01 -0.01 -0.04 2.70 2.67 1dbnA1 ILE 84 H 0.03 0.30 -0.22 -0.55 8.25 7.82 1dbnA1 ILE 84 HA -0.08 0.13 0.87 -0.75 4.18 4.36 1dbnA1 ILE 84 HB -0.00 -0.03 0.06 -0.04 1.89 1.87 1dbnA1 ILE 84 HG12 -0.14 0.08 0.08 -0.04 1.49 1.47 1dbnA1 ILE 84 HG13 -0.03 -0.06 -0.50 -0.04 1.21 0.58 1dbnA1 ILE 84 HG23 -0.03 -0.03 -0.13 -0.04 0.93 0.71 1dbnA1 ILE 84 HD13 -0.07 -0.03 -0.04 -0.04 0.88 0.70 1dbnA1 THR 85 H -0.10 0.22 0.15 -0.55 8.28 8.01 1dbnA1 THR 85 HA -0.04 0.35 1.02 -0.75 4.39 4.96 1dbnA1 THR 85 HB -0.22 -0.07 -0.04 -0.04 4.32 3.96 1dbnA1 THR 85 HG23 -0.08 0.03 -0.27 -0.04 1.22 0.85 1dbnA1 SER 86 H -0.05 0.58 0.20 -0.55 8.46 8.64 1dbnA1 SER 86 HA 0.05 0.05 0.50 -0.75 4.49 4.33 1dbnA1 SER 86 HB2 -0.18 -0.02 -0.01 -0.04 3.95 3.70 1dbnA1 SER 86 HB3 -0.11 0.11 -0.14 -0.04 3.93 3.74 1dbnA1 ASP 87 H 0.06 0.57 0.40 -0.55 8.40 8.88 1dbnA1 ASP 87 HA 0.04 -0.02 0.45 -0.75 4.63 4.34 1dbnA1 ASP 87 HB2 -0.04 0.15 0.05 -0.04 2.71 2.83 1dbnA1 ASP 87 HB3 0.01 0.04 0.02 -0.04 2.70 2.74 1dbnA1 GLY 88 H -0.01 0.17 0.28 -0.55 8.43 8.33 1dbnA1 GLY 88 HA2 0.19 0.02 0.40 -0.51 4.01 4.11 1dbnA1 GLY 88 HA3 0.11 0.28 1.13 -0.51 4.01 5.01 1dbnA1 LEU 89 H 0.09 0.32 0.33 -0.55 8.37 8.56 1dbnA1 LEU 89 HA -0.15 0.28 1.18 -0.75 4.35 4.91 1dbnA1 LEU 89 HB2 -0.12 0.07 0.14 -0.04 1.64 1.69 1dbnA1 LEU 89 HB3 -0.12 -0.10 -0.02 -0.04 1.64 1.36 1dbnA1 LEU 89 HG -0.20 0.04 -0.29 -0.04 1.64 1.14 1dbnA1 LEU 89 HD13 -0.55 -0.01 -0.16 -0.04 0.93 0.17 1dbnA1 LEU 89 HD23 -0.33 -0.01 0.04 -0.04 0.89 0.55 1dbnA1 ALA 90 H 0.03 0.54 0.42 -0.55 8.40 8.85 1dbnA1 ALA 90 HA 0.32 0.13 0.74 -0.75 4.34 4.78 1dbnA1 ALA 90 HB3 0.03 0.01 -0.18 -0.04 1.41 1.22 1dbnA1 PHE 91 H 0.39 0.46 0.34 -0.55 8.34 8.97 1dbnA1 PHE 91 HA -0.31 0.27 0.97 -0.75 4.62 4.80 1dbnA1 PHE 91 HB2 -0.15 -0.04 0.06 -0.04 3.15 2.98 1dbnA1 PHE 91 HB3 0.21 -0.05 0.17 -0.04 3.06 3.35 1dbnA1 PHE 91 HD2 -0.61 -0.05 -0.12 -0.04 7.28 6.45 1dbnA1 PHE 91 HE2 0.12 -0.04 -0.13 -0.04 7.38 7.29 1dbnA1 PHE 91 HZ 0.08 -0.03 -0.10 -0.04 7.32 7.23 1dbnA1 TYR 92 H -1.01 0.70 0.36 -0.55 8.29 7.79 1dbnA1 TYR 92 HA -0.33 0.16 0.84 -0.75 4.56 4.48 1dbnA1 TYR 92 HB2 -0.19 0.07 -0.09 -0.04 3.06 2.81 1dbnA1 TYR 92 HB3 -0.20 -0.06 -0.47 -0.04 2.98 2.21 1dbnA1 TYR 92 HD2 -0.26 0.04 -0.40 -0.04 7.15 6.48 1dbnA1 TYR 92 HE2 -0.19 0.05 -0.42 -0.04 6.85 6.24 1dbnA1 LEU 93 H -0.08 0.65 0.33 -0.55 8.37 8.72 1dbnA1 LEU 93 HA -0.42 0.25 0.95 -0.75 4.35 4.37 1dbnA1 LEU 93 HB2 -0.04 -0.09 0.13 -0.04 1.64 1.60 1dbnA1 LEU 93 HB3 -0.11 0.06 -0.03 -0.04 1.64 1.52 1dbnA1 LEU 93 HG -0.30 0.03 -0.15 -0.04 1.64 1.18 1dbnA1 LEU 93 HD13 0.07 -0.05 -0.18 -0.04 0.93 0.74 1dbnA1 LEU 93 HD23 -0.12 -0.01 -0.13 -0.04 0.89 0.59 1dbnA1 ALA 94 H -0.21 0.52 0.27 -0.55 8.40 8.44 1dbnA1 ALA 94 HA 0.02 0.38 0.85 -0.75 4.34 4.83 1dbnA1 ALA 94 HB3 0.13 -0.00 -0.05 -0.04 1.41 1.44 1dbnA1 PRO 95 HA 0.01 0.21 0.64 -0.51 4.44 4.79 1dbnA1 PRO 95 HB2 0.00 -0.12 0.09 -0.04 2.28 2.21 1dbnA1 PRO 95 HB3 0.01 0.00 0.16 -0.04 2.02 2.16 1dbnA1 PRO 95 HG2 0.02 0.07 0.13 -0.04 2.03 2.20 1dbnA1 PRO 95 HG3 0.03 0.06 0.16 -0.04 2.03 2.24 1dbnA1 PRO 95 HD2 0.01 0.03 0.27 -0.04 3.68 3.95 1dbnA1 PRO 95 HD3 0.02 0.55 0.39 -0.04 3.65 4.58 1dbnA1 PRO 96 HA -0.05 0.06 0.31 -0.51 4.44 4.25 1dbnA1 PRO 96 HB2 -0.04 -0.01 -0.03 -0.04 2.28 2.16 1dbnA1 PRO 96 HB3 -0.05 0.05 -0.01 -0.04 2.02 1.97 1dbnA1 PRO 96 HG2 0.05 -0.01 -0.11 -0.04 2.03 1.92 1dbnA1 PRO 96 HG3 0.06 -0.03 -0.29 -0.04 2.03 1.72 1dbnA1 PRO 96 HD2 0.01 0.04 0.16 -0.04 3.68 3.85 1dbnA1 PRO 96 HD3 0.03 0.45 0.28 -0.04 3.65 4.36 1dbnA1 ASP 97 H -0.02 0.01 -0.44 -0.55 8.40 7.40 1dbnA1 ASP 97 HA -0.04 0.28 0.88 -0.75 4.63 5.00 1dbnA1 ASP 97 HB2 -0.03 -0.01 0.09 -0.04 2.71 2.72 1dbnA1 ASP 97 HB3 -0.04 -0.03 -0.08 -0.04 2.70 2.52 1dbnA1 SER 98 H -0.02 0.49 -0.20 -0.55 8.46 8.18 1dbnA1 SER 98 HA -0.01 -0.06 0.32 -0.75 4.49 3.99 1dbnA1 SER 98 HB2 -0.01 0.03 0.03 -0.04 3.95 3.96 1dbnA1 SER 98 HB3 0.00 0.02 0.10 -0.04 3.93 4.02 1dbnA1 GLN 99 H -0.03 0.10 0.13 -0.55 8.47 8.13 1dbnA1 GLN 99 HA -0.02 0.17 0.75 -0.75 4.36 4.51 1dbnA1 GLN 99 HB2 -0.02 -0.04 -0.07 -0.04 2.15 1.97 1dbnA1 GLN 99 HB3 -0.02 -0.04 0.06 -0.04 2.02 1.98 1dbnA1 GLN 99 HG2 -0.02 0.08 -0.12 -0.04 2.40 2.30 1dbnA1 GLN 99 HG3 -0.02 -0.08 -0.04 -0.04 2.39 2.22 1dbnA1 GLN 99 HE21 -0.02 -0.06 -0.12 -0.04 6.97 6.73 1dbnA1 GLN 99 HE22 -0.02 0.30 -0.14 -0.04 7.69 7.79 1dbnA1 ILE 100 H -0.03 0.05 0.05 -0.55 8.25 7.77 1dbnA1 ILE 100 HA -0.09 0.23 0.43 -0.75 4.18 4.00 1dbnA1 ILE 100 HB -0.03 -0.10 0.03 -0.04 1.89 1.76 1dbnA1 ILE 100 HG12 -0.06 0.14 -0.11 -0.04 1.49 1.42 1dbnA1 ILE 100 HG13 -0.03 -0.08 -0.02 -0.04 1.21 1.04 1dbnA1 ILE 100 HG23 -0.04 0.09 -0.12 -0.04 0.93 0.82 1dbnA1 ILE 100 HD13 -0.02 -0.03 -0.23 -0.04 0.88 0.56 1dbnA1 PRO 101 HA -0.03 0.01 0.34 -0.51 4.44 4.25 1dbnA1 PRO 101 HB2 -0.02 0.02 -0.26 -0.04 2.28 1.98 1dbnA1 PRO 101 HB3 -0.05 0.02 -0.07 -0.04 2.02 1.87 1dbnA1 PRO 101 HG2 -0.03 -0.00 -0.42 -0.04 2.03 1.53 1dbnA1 PRO 101 HG3 -0.10 -0.04 -0.61 -0.04 2.03 1.24 1dbnA1 PRO 101 HD2 -0.11 0.22 -0.01 -0.04 3.68 3.74 1dbnA1 PRO 101 HD3 -0.12 0.26 0.02 -0.04 3.65 3.77 1dbnA1 SER 102 H -0.01 0.07 0.08 -0.55 8.46 8.05 1dbnA1 SER 102 HA 0.00 0.12 0.58 -0.75 4.49 4.43 1dbnA1 SER 102 HB2 -0.00 0.04 0.06 -0.04 3.95 4.01 1dbnA1 SER 102 HB3 -0.00 -0.03 0.10 -0.04 3.93 3.95 1dbnA1 GLY 103 H 0.02 0.14 0.13 -0.55 8.43 8.16 1dbnA1 GLY 103 HA2 0.03 -0.02 0.27 -0.51 4.01 3.78 1dbnA1 GLY 103 HA3 0.04 0.23 0.86 -0.51 4.01 4.63 1dbnA1 SER 104 H 0.08 0.17 0.11 -0.55 8.46 8.28 1dbnA1 SER 104 HA 0.07 -0.00 0.51 -0.75 4.49 4.32 1dbnA1 SER 104 HB2 0.16 0.09 0.22 -0.04 3.95 4.37 1dbnA1 SER 104 HB3 0.10 -0.05 0.07 -0.04 3.93 4.00 1dbnA1 VAL 105 H 0.09 0.19 0.19 -0.55 8.24 8.16 1dbnA1 VAL 105 HA 0.38 0.34 0.91 -0.75 4.13 5.00 1dbnA1 VAL 105 HB 0.09 0.12 -0.46 -0.04 2.12 1.84 1dbnA1 VAL 105 HG13 0.03 0.02 -0.16 -0.04 0.97 0.81 1dbnA1 VAL 105 HG23 0.08 0.13 -0.14 -0.04 0.95 0.99 1dbnA1 SER 106 H 0.05 0.11 -0.00 -0.55 8.46 8.07 1dbnA1 SER 106 HA 0.01 0.13 0.39 -0.75 4.49 4.26 1dbnA1 SER 106 HB2 0.02 -0.05 0.02 -0.04 3.95 3.91 1dbnA1 SER 106 HB3 -0.03 0.00 -0.23 -0.04 3.93 3.63 1dbnA1 LYS 107 H -0.11 0.14 -0.20 -0.55 8.42 7.69 1dbnA1 LYS 107 HA -0.02 0.11 0.43 -0.75 4.32 4.09 1dbnA1 LYS 107 HB2 0.07 0.09 0.02 -0.04 1.87 2.02 1dbnA1 LYS 107 HB3 -0.09 -0.06 -0.02 -0.04 1.79 1.57 1dbnA1 LYS 107 HG2 -0.30 -0.12 -0.13 -0.04 1.46 0.87 1dbnA1 LYS 107 HG3 -0.94 0.05 -0.32 -0.04 1.46 0.21 1dbnA1 LYS 107 HD2 0.17 0.28 0.04 -0.04 1.69 2.14 1dbnA1 LYS 107 HD3 0.08 -0.09 -0.01 -0.04 1.68 1.61 1dbnA1 LYS 107 HE2 0.07 -0.02 -0.07 -0.04 2.99 2.93 1dbnA1 LYS 107 HE3 0.16 0.03 0.01 -0.04 2.99 3.15 1dbnA1 TYR 108 H 0.00 0.11 -1.04 -0.55 8.29 6.82 1dbnA1 TYR 108 HA 0.17 0.23 0.65 -0.75 4.56 4.85 1dbnA1 TYR 108 HB2 0.06 0.14 -0.02 -0.04 3.06 3.21 1dbnA1 TYR 108 HB3 0.22 -0.14 0.07 -0.04 2.98 3.09 1dbnA1 TYR 108 HD2 -0.07 0.12 -0.12 -0.04 7.15 7.04 1dbnA1 TYR 108 HE2 -0.30 0.09 -0.23 -0.04 6.85 6.37 1dbnA1 LEU 109 H 0.07 0.35 -0.39 -0.55 8.37 7.85 1dbnA1 LEU 109 HA -0.03 0.04 0.18 -0.75 4.35 3.78 1dbnA1 LEU 109 HB2 -0.01 0.09 -0.25 -0.04 1.64 1.43 1dbnA1 LEU 109 HB3 -0.05 0.03 -0.13 -0.04 1.64 1.44 1dbnA1 LEU 109 HG 0.13 0.01 -0.43 -0.04 1.64 1.30 1dbnA1 LEU 109 HD13 0.05 -0.02 -0.39 -0.04 0.93 0.53 1dbnA1 LEU 109 HD23 0.06 0.02 -0.21 -0.04 0.89 0.72 1dbnA1 GLY 110 H 0.02 0.50 -0.38 -0.55 8.43 8.03 1dbnA1 GLY 110 HA2 -0.04 -0.02 0.12 -0.51 4.01 3.56 1dbnA1 GLY 110 HA3 -0.10 0.06 0.29 -0.51 4.01 3.74 1dbnA1 LEU 111 H -0.17 0.51 -0.41 -0.55 8.37 7.76 1dbnA1 LEU 111 HA -0.51 0.23 0.78 -0.75 4.35 4.10 1dbnA1 LEU 111 HB2 -0.90 0.06 -0.14 -0.04 1.64 0.62 1dbnA1 LEU 111 HB3 -1.26 -0.06 -0.16 -0.04 1.64 0.11 1dbnA1 LEU 111 HG -0.38 0.15 -0.35 -0.04 1.64 1.02 1dbnA1 LEU 111 HD13 -0.26 -0.03 -0.29 -0.04 0.93 0.31 1dbnA1 LEU 111 HD23 -0.96 0.01 -0.28 -0.04 0.89 -0.39 1dbnA1 PHE 112 H -0.04 0.11 -0.02 -0.55 8.34 7.83 1dbnA1 PHE 112 HA -0.17 0.24 0.85 -0.75 4.62 4.79 1dbnA1 PHE 112 HB2 -0.55 -0.02 -0.09 -0.04 3.15 2.46 1dbnA1 PHE 112 HB3 -0.40 -0.06 0.09 -0.04 3.06 2.64 1dbnA1 PHE 112 HD2 -0.12 0.00 -0.13 -0.04 7.28 6.99 1dbnA1 PHE 112 HE2 -0.09 -0.00 -0.39 -0.04 7.38 6.86 1dbnA1 PHE 112 HZ -0.08 -0.03 -0.42 -0.04 7.32 6.75 1dbnA1 ASN 113 H -0.08 0.13 0.11 -0.55 8.53 8.15 1dbnA1 ASN 113 HA -0.02 0.19 0.45 -0.75 4.76 4.63 1dbnA1 ASN 113 HB2 -0.06 -0.02 0.08 -0.04 2.88 2.84 1dbnA1 ASN 113 HB3 -0.06 -0.04 -0.08 -0.04 2.79 2.57 1dbnA1 ASN 113 HD21 0.01 1.04 0.15 -0.04 7.03 8.19 1dbnA1 ASN 113 HD22 0.03 -0.09 0.00 -0.04 7.74 7.63 1dbnA1 ASN 114 H -0.44 0.13 0.03 -0.55 8.53 7.70 1dbnA1 ASN 114 HA -0.47 0.19 0.47 -0.75 4.76 4.19 1dbnA1 ASN 114 HB2 -0.10 -0.13 0.15 -0.04 2.88 2.77 1dbnA1 ASN 114 HB3 -0.09 0.17 -0.16 -0.04 2.79 2.67 1dbnA1 ASN 114 HD21 -0.09 0.02 -0.07 -0.04 7.03 6.86 1dbnA1 ASN 114 HD22 -0.08 0.07 -0.21 -0.04 7.74 7.48 1dbnA1 SER 115 H -0.12 0.14 0.11 -0.55 8.46 8.05 1dbnA1 SER 115 HA -0.59 0.08 0.39 -0.75 4.49 3.63 1dbnA1 SER 115 HB2 -0.06 -0.03 0.04 -0.04 3.95 3.87 1dbnA1 SER 115 HB3 -0.16 0.04 -0.01 -0.04 3.93 3.76 1dbnA1 ASN 116 H -0.19 -0.03 -0.13 -0.55 8.53 7.63 1dbnA1 ASN 116 HA -0.15 0.05 0.31 -0.75 4.76 4.21 1dbnA1 ASN 116 HB2 -0.15 -0.00 -0.02 -0.04 2.88 2.66 1dbnA1 ASN 116 HB3 -0.11 -0.02 0.03 -0.04 2.79 2.65 1dbnA1 ASN 116 HD21 -0.05 0.03 0.00 -0.04 7.03 6.98 1dbnA1 ASN 116 HD22 -0.06 0.01 -0.01 -0.04 7.74 7.64 1dbnA1 SER 117 H -0.13 0.09 0.06 -0.55 8.46 7.93 1dbnA1 SER 117 HA -0.24 0.42 0.67 -0.75 4.49 4.58 1dbnA1 SER 117 HB2 -0.10 -0.09 0.12 -0.04 3.95 3.85 1dbnA1 SER 117 HB3 -0.09 0.08 0.13 -0.04 3.93 4.01 1dbnA1 ASP 118 H -0.12 0.13 -0.31 -0.55 8.40 7.55 1dbnA1 ASP 118 HA -0.04 -0.01 0.44 -0.75 4.63 4.27 1dbnA1 ASP 118 HB2 -0.05 -0.00 0.08 -0.04 2.71 2.69 1dbnA1 ASP 118 HB3 -0.03 0.07 0.13 -0.04 2.70 2.82 1dbnA1 SER 119 H -0.02 0.13 0.26 -0.55 8.46 8.28 1dbnA1 SER 119 HA 0.00 0.13 0.40 -0.75 4.49 4.27 1dbnA1 SER 119 HB2 -0.00 0.05 0.17 -0.04 3.95 4.12 1dbnA1 SER 119 HB3 -0.00 -0.08 0.15 -0.04 3.93 3.95 1dbnA1 SER 120 H -0.00 -0.06 -0.54 -0.55 8.46 7.31 1dbnA1 SER 120 HA 0.02 0.19 0.54 -0.75 4.49 4.48 1dbnA1 SER 120 HB2 0.00 -0.10 0.03 -0.04 3.95 3.84 1dbnA1 SER 120 HB3 0.01 0.03 -0.10 -0.04 3.93 3.83 1dbnA1 ASN 121 H 0.02 0.45 -0.15 -0.55 8.53 8.31 1dbnA1 ASN 121 HA 0.03 0.02 0.35 -0.75 4.76 4.40 1dbnA1 ASN 121 HB2 0.09 0.07 0.11 -0.04 2.88 3.10 1dbnA1 ASN 121 HB3 0.15 -0.00 -0.08 -0.04 2.79 2.81 1dbnA1 ASN 121 HD21 -0.02 -0.20 0.03 -0.04 7.03 6.80 1dbnA1 ASN 121 HD22 0.01 0.53 0.09 -0.04 7.74 8.33 1dbnA1 GLN 122 H 0.04 0.13 -0.33 -0.55 8.47 7.77 1dbnA1 GLN 122 HA 0.05 0.08 0.21 -0.75 4.36 3.95 1dbnA1 GLN 122 HB2 0.04 0.07 0.16 -0.04 2.15 2.38 1dbnA1 GLN 122 HB3 0.06 -0.04 0.17 -0.04 2.02 2.17 1dbnA1 GLN 122 HG2 0.05 0.17 0.04 -0.04 2.40 2.62 1dbnA1 GLN 122 HG3 0.04 0.21 -0.33 -0.04 2.39 2.26 1dbnA1 GLN 122 HE21 0.05 -0.12 0.03 -0.04 6.97 6.89 1dbnA1 GLN 122 HE22 0.04 0.09 0.01 -0.04 7.69 7.78 1dbnA1 ILE 123 H 0.08 0.02 -0.11 -0.55 8.25 7.70 1dbnA1 ILE 123 HA 0.06 0.49 1.02 -0.75 4.18 5.00 1dbnA1 ILE 123 HB 0.16 -0.19 -0.12 -0.04 1.89 1.70 1dbnA1 ILE 123 HG12 0.03 0.10 -0.06 -0.04 1.49 1.52 1dbnA1 ILE 123 HG13 0.03 0.23 -0.68 -0.04 1.21 0.74 1dbnA1 ILE 123 HG23 -0.02 -0.01 -0.39 -0.04 0.93 0.46 1dbnA1 ILE 123 HD13 -0.22 -0.03 -0.12 -0.04 0.88 0.47 1dbnA1 VAL 124 H 0.06 0.54 0.22 -0.55 8.24 8.51 1dbnA1 VAL 124 HA 0.09 0.25 1.01 -0.75 4.13 4.73 1dbnA1 VAL 124 HB 0.07 -0.03 0.11 -0.04 2.12 2.23 1dbnA1 VAL 124 HG13 0.10 0.00 -0.12 -0.04 0.97 0.91 1dbnA1 VAL 124 HG23 0.05 -0.01 -0.17 -0.04 0.95 0.78 1dbnA1 ALA 125 H 0.11 0.62 0.26 -0.55 8.40 8.84 1dbnA1 ALA 125 HA 0.13 0.25 0.98 -0.75 4.34 4.94 1dbnA1 ALA 125 HB3 0.07 -0.01 -0.21 -0.04 1.41 1.22 1dbnA1 VAL 126 H 0.19 0.73 0.29 -0.55 8.24 8.90 1dbnA1 VAL 126 HA 0.03 0.25 1.02 -0.75 4.13 4.67 1dbnA1 VAL 126 HB 0.29 -0.06 0.17 -0.04 2.12 2.48 1dbnA1 VAL 126 HG13 -0.21 -0.00 -0.16 -0.04 0.97 0.56 1dbnA1 VAL 126 HG23 0.19 -0.01 -0.18 -0.04 0.95 0.91 1dbnA1 GLU 127 H -0.07 0.62 0.27 -0.55 8.60 8.86 1dbnA1 GLU 127 HA -0.03 0.21 1.00 -0.75 4.29 4.72 1dbnA1 GLU 127 HB2 0.04 0.04 -0.06 -0.04 2.09 2.06 1dbnA1 GLU 127 HB3 0.05 0.00 -0.09 -0.04 1.99 1.91 1dbnA1 GLU 127 HG2 0.03 0.09 0.10 -0.04 2.34 2.52 1dbnA1 GLU 127 HG3 -0.02 -0.09 -0.13 -0.04 2.34 2.05 1dbnA1 PHE 128 H 0.10 0.82 0.26 -0.55 8.34 8.96 1dbnA1 PHE 128 HA -0.27 0.15 0.80 -0.75 4.62 4.55 1dbnA1 PHE 128 HB2 -0.21 -0.09 0.23 -0.04 3.15 3.04 1dbnA1 PHE 128 HB3 -0.69 -0.03 0.05 -0.04 3.06 2.34 1dbnA1 PHE 128 HD2 -0.56 0.04 -0.15 -0.04 7.28 6.57 1dbnA1 PHE 128 HE2 0.04 -0.02 -0.14 -0.04 7.38 7.22 1dbnA1 PHE 128 HZ 0.10 -0.00 -0.16 -0.04 7.32 7.22 1dbnA1 ASP 129 H -0.03 0.53 0.12 -0.55 8.40 8.47 1dbnA1 ASP 129 HA 0.11 0.14 0.78 -0.75 4.63 4.91 1dbnA1 ASP 129 HB2 -0.21 -0.04 0.06 -0.04 2.71 2.48 1dbnA1 ASP 129 HB3 -0.94 -0.06 0.17 -0.04 2.70 1.83 1dbnA1 THR 130 H 0.13 0.55 0.25 -0.55 8.28 8.66 1dbnA1 THR 130 HA -0.01 0.13 0.80 -0.75 4.39 4.56 1dbnA1 THR 130 HB -0.37 -0.01 -0.09 -0.04 4.32 3.81 1dbnA1 THR 130 HG23 -0.17 0.02 -0.17 -0.04 1.22 0.85 1dbnA1 TYR 131 H 0.17 0.21 0.08 -0.55 8.29 8.21 1dbnA1 TYR 131 HA -0.20 0.18 1.04 -0.75 4.56 4.82 1dbnA1 TYR 131 HB2 -0.10 0.15 0.26 -0.04 3.06 3.32 1dbnA1 TYR 131 HB3 -0.05 -0.03 0.22 -0.04 2.98 3.09 1dbnA1 TYR 131 HD2 -0.15 0.20 -0.19 -0.04 7.15 6.97 1dbnA1 TYR 131 HE2 -0.14 0.03 -0.04 -0.04 6.85 6.65 1dbnA1 PHE 132 H -1.23 0.11 0.08 -0.55 8.34 6.74 1dbnA1 PHE 132 HA -0.09 0.26 0.92 -0.75 4.62 4.95 1dbnA1 PHE 132 HB2 -0.10 0.34 0.13 -0.04 3.15 3.49 1dbnA1 PHE 132 HB3 0.08 0.08 -0.26 -0.04 3.06 2.93 1dbnA1 PHE 132 HD2 -0.03 0.02 -0.40 -0.04 7.28 6.83 1dbnA1 PHE 132 HE2 -0.03 0.03 -0.11 -0.04 7.38 7.23 1dbnA1 PHE 132 HZ -0.01 0.04 -0.03 -0.04 7.32 7.27 1dbnA1 ALA 133 H -1.27 0.03 0.02 -0.55 8.40 6.64 1dbnA1 ALA 133 HA -0.13 0.11 0.46 -0.75 4.34 4.03 1dbnA1 ALA 133 HB3 -0.23 -0.00 0.09 -0.04 1.41 1.23 1dbnA1 HIS 134 H 0.21 0.18 0.14 -0.55 8.41 8.40 1dbnA1 HIS 134 HA -0.18 0.19 -0.08 -0.75 4.63 3.81 1dbnA1 HIS 134 HB2 -0.06 -0.06 0.07 -0.04 3.26 3.17 1dbnA1 HIS 134 HB3 -0.08 0.00 0.05 -0.04 3.20 3.13 1dbnA1 HIS 134 HD2 -0.04 -0.05 0.08 -0.04 6.97 6.92 1dbnA1 HIS 134 HE1 -0.06 -0.05 -0.02 -0.04 7.75 7.57 1dbnA1 SER 135 H 0.05 0.00 -0.48 -0.55 8.46 7.48 1dbnA1 SER 135 HA -0.07 0.14 0.44 -0.75 4.49 4.24 1dbnA1 SER 135 HB2 0.02 -0.01 0.02 -0.04 3.95 3.94 1dbnA1 SER 135 HB3 0.16 -0.04 -0.03 -0.04 3.93 3.98 1dbnA1 TYR 136 H 0.13 0.14 -0.22 -0.55 8.29 7.79 1dbnA1 TYR 136 HA -0.10 0.23 0.91 -0.75 4.56 4.85 1dbnA1 TYR 136 HB2 -0.05 -0.02 -0.01 -0.04 3.06 2.93 1dbnA1 TYR 136 HB3 -0.18 -0.02 -0.05 -0.04 2.98 2.69 1dbnA1 TYR 136 HD2 -0.04 -0.05 -0.10 -0.04 7.15 6.92 1dbnA1 TYR 136 HE2 -0.04 -0.01 -0.05 -0.04 6.85 6.70 1dbnA1 ASP 137 H -0.17 0.46 -0.05 -0.55 8.40 8.09 1dbnA1 ASP 137 HA -1.93 0.17 0.78 -0.75 4.63 2.90 1dbnA1 ASP 137 HB2 -0.31 0.03 -0.03 -0.04 2.71 2.36 1dbnA1 ASP 137 HB3 -0.87 0.01 0.09 -0.04 2.70 1.89 1dbnA1 PRO 138 HA -0.46 0.03 0.42 -0.51 4.44 3.92 1dbnA1 PRO 138 HB2 -0.02 -0.01 -0.02 -0.04 2.28 2.19 1dbnA1 PRO 138 HB3 -0.08 0.17 0.10 -0.04 2.02 2.16 1dbnA1 PRO 138 HG2 0.12 -0.03 -0.07 -0.04 2.03 2.01 1dbnA1 PRO 138 HG3 0.00 0.03 -0.06 -0.04 2.03 1.96 1dbnA1 PRO 138 HD2 -0.79 0.22 -0.30 -0.04 3.68 2.77 1dbnA1 PRO 138 HD3 -0.30 0.17 -0.52 -0.04 3.65 2.95 1dbnA1 TRP 139 H -0.94 0.03 -0.59 -0.55 7.97 5.92 1dbnA1 TRP 139 HA -0.06 0.13 0.52 -0.75 4.62 4.45 1dbnA1 TRP 139 HB2 -0.02 -0.00 0.01 -0.04 3.23 3.18 1dbnA1 TRP 139 HB3 -0.01 -0.06 -0.05 -0.04 3.23 3.06 1dbnA1 TRP 139 HD1 0.03 0.01 -0.38 -0.04 7.22 6.84 1dbnA1 TRP 139 HE1 0.12 0.05 -0.07 -0.04 10.20 10.26 1dbnA1 TRP 139 HE3 0.04 -0.03 -0.09 -0.04 7.59 7.46 1dbnA1 TRP 139 HZ2 -0.03 0.30 -0.00 -0.04 7.44 7.67 1dbnA1 TRP 139 HZ3 0.10 -0.04 -0.04 -0.04 7.13 7.11 1dbnA1 TRP 139 HH2 -0.20 -0.03 -0.07 -0.04 7.19 6.85 1dbnA1 ASP 140 H -0.69 0.40 -0.24 -0.55 8.40 7.33 1dbnA1 ASP 140 HA -0.06 0.11 0.71 -0.75 4.63 4.64 1dbnA1 ASP 140 HB2 -0.32 0.13 0.11 -0.04 2.71 2.59 1dbnA1 ASP 140 HB3 -0.02 0.16 0.05 -0.04 2.70 2.85 1dbnA1 PRO 141 HA -0.20 0.07 0.44 -0.51 4.44 4.24 1dbnA1 PRO 141 HB2 -1.20 -0.03 -0.04 -0.04 2.28 0.97 1dbnA1 PRO 141 HB3 -0.27 0.03 0.04 -0.04 2.02 1.77 1dbnA1 PRO 141 HG2 -0.83 0.12 -0.07 -0.04 2.03 1.21 1dbnA1 PRO 141 HG3 -0.47 -0.02 -0.07 -0.04 2.03 1.44 1dbnA1 PRO 141 HD2 -0.86 0.06 0.18 -0.04 3.68 3.03 1dbnA1 PRO 141 HD3 -0.31 0.17 0.12 -0.04 3.65 3.58 1dbnA1 ASN 142 H -0.41 0.08 0.06 -0.55 8.53 7.72 1dbnA1 ASN 142 HA -0.08 0.26 0.68 -0.75 4.76 4.87 1dbnA1 ASN 142 HB2 -0.08 -0.04 0.18 -0.04 2.88 2.90 1dbnA1 ASN 142 HB3 -0.03 -0.02 0.23 -0.04 2.79 2.93 1dbnA1 ASN 142 HD21 -0.35 -0.01 0.01 -0.04 7.03 6.63 1dbnA1 ASN 142 HD22 -0.09 -0.02 0.04 -0.04 7.74 7.62 1dbnA1 TYR 143 H -0.98 0.63 -0.28 -0.55 8.29 7.10 1dbnA1 TYR 143 HA -1.58 0.01 0.38 -0.75 4.56 2.61 1dbnA1 TYR 143 HB2 -0.21 0.05 0.07 -0.04 3.06 2.93 1dbnA1 TYR 143 HB3 -0.29 0.11 0.13 -0.04 2.98 2.89 1dbnA1 TYR 143 HD2 -0.05 0.24 -0.36 -0.04 7.15 6.95 1dbnA1 TYR 143 HE2 0.00 0.00 -0.20 -0.04 6.85 6.62 1dbnA1 ARG 144 H -0.07 0.09 0.16 -0.55 8.46 8.08 1dbnA1 ARG 144 HA 0.31 0.13 0.47 -0.75 4.34 4.49 1dbnA1 ARG 144 HB2 -0.07 0.10 0.24 -0.04 1.90 2.13 1dbnA1 ARG 144 HB3 -0.12 0.04 0.13 -0.04 1.80 1.81 1dbnA1 ARG 144 HG2 0.03 0.10 0.15 -0.04 1.67 1.91 1dbnA1 ARG 144 HG3 0.37 -0.09 0.11 -0.04 1.67 2.02 1dbnA1 ARG 144 HD2 0.06 -0.03 0.12 -0.04 3.22 3.34 1dbnA1 ARG 144 HD3 -0.12 -0.09 0.06 -0.04 3.22 3.03 1dbnA1 HIS 145 H 0.11 0.51 0.34 -0.55 8.41 8.81 1dbnA1 HIS 145 HA 0.42 -0.02 0.85 -0.75 4.63 5.13 1dbnA1 HIS 145 HB2 0.26 0.02 0.02 -0.04 3.26 3.52 1dbnA1 HIS 145 HB3 0.37 0.04 -0.32 -0.04 3.20 3.25 1dbnA1 HIS 145 HD2 0.14 -0.05 -0.31 -0.04 6.97 6.71 1dbnA1 HIS 145 HE1 0.17 0.05 -0.04 -0.04 7.75 7.88 1dbnA1 ILE 146 H 0.28 0.50 0.22 -0.55 8.25 8.71 1dbnA1 ILE 146 HA -0.24 0.36 1.04 -0.75 4.18 4.59 1dbnA1 ILE 146 HB 0.01 -0.05 0.03 -0.04 1.89 1.84 1dbnA1 ILE 146 HG12 -0.65 0.06 -0.05 -0.04 1.49 0.81 1dbnA1 ILE 146 HG13 -0.21 -0.09 -0.26 -0.04 1.21 0.61 1dbnA1 ILE 146 HG23 -0.36 0.02 -0.22 -0.04 0.93 0.33 1dbnA1 ILE 146 HD13 -0.23 -0.01 -0.20 -0.04 0.88 0.40 1dbnA1 GLY 147 H -0.07 0.38 0.25 -0.55 8.43 8.45 1dbnA1 GLY 147 HA2 0.10 0.28 1.18 -0.51 4.01 5.06 1dbnA1 GLY 147 HA3 0.17 -0.00 0.29 -0.51 4.01 3.96 1dbnA1 ILE 148 H 0.07 0.67 0.31 -0.55 8.25 8.74 1dbnA1 ILE 148 HA 0.06 0.22 0.99 -0.75 4.18 4.69 1dbnA1 ILE 148 HB 0.06 -0.02 0.10 -0.04 1.89 1.99 1dbnA1 ILE 148 HG12 0.06 0.02 -0.14 -0.04 1.49 1.40 1dbnA1 ILE 148 HG13 0.04 -0.06 -0.26 -0.04 1.21 0.89 1dbnA1 ILE 148 HG23 0.08 -0.00 -0.18 -0.04 0.93 0.78 1dbnA1 ILE 148 HD13 0.06 0.01 -0.25 -0.04 0.88 0.66 1dbnA1 ASP 149 H 0.08 0.80 0.32 -0.55 8.40 9.05 1dbnA1 ASP 149 HA 0.04 0.09 0.92 -0.75 4.63 4.92 1dbnA1 ASP 149 HB2 0.14 -0.09 -0.07 -0.04 2.71 2.66 1dbnA1 ASP 149 HB3 0.09 0.26 -0.10 -0.04 2.70 2.91 1dbnA1 VAL 150 H 0.00 0.27 0.07 -0.55 8.24 8.03 1dbnA1 VAL 150 HA 0.07 0.28 0.98 -0.75 4.13 4.70 1dbnA1 VAL 150 HB 0.01 0.00 0.15 -0.04 2.12 2.24 1dbnA1 VAL 150 HG13 0.03 -0.00 -0.12 -0.04 0.97 0.84 1dbnA1 VAL 150 HG23 0.05 -0.01 -0.25 -0.04 0.95 0.70 1dbnA1 ASN 151 H 0.11 0.75 0.16 -0.55 8.53 9.01 1dbnA1 ASN 151 HA 0.13 -0.03 0.26 -0.75 4.76 4.36 1dbnA1 ASN 151 HB2 -0.02 0.27 -0.15 -0.04 2.88 2.94 1dbnA1 ASN 151 HB3 -0.02 0.05 -0.25 -0.04 2.79 2.53 1dbnA1 ASN 151 HD21 0.03 0.10 -0.02 -0.04 7.03 7.10 1dbnA1 ASN 151 HD22 0.01 0.05 -0.16 -0.04 7.74 7.60 1dbnA1 GLY 152 H -0.15 0.06 -0.57 -0.55 8.43 7.22 1dbnA1 GLY 152 HA2 -1.19 0.20 0.56 -0.51 4.01 3.07 1dbnA1 GLY 152 HA3 -0.46 0.06 0.18 -0.51 4.01 3.28 1dbnA1 ILE 153 H -1.07 0.32 0.06 -0.55 8.25 7.00 1dbnA1 ILE 153 HA -0.15 0.06 0.25 -0.75 4.18 3.57 1dbnA1 ILE 153 HB -0.30 0.01 0.01 -0.04 1.89 1.56 1dbnA1 ILE 153 HG12 0.05 0.11 -0.01 -0.04 1.49 1.61 1dbnA1 ILE 153 HG13 -0.08 -0.02 0.02 -0.04 1.21 1.08 1dbnA1 ILE 153 HG23 -1.38 0.02 -0.17 -0.04 0.93 -0.64 1dbnA1 ILE 153 HD13 0.32 -0.01 -0.13 -0.04 0.88 1.02 1dbnA1 GLU 154 H -0.42 0.13 -0.41 -0.55 8.60 7.35 1dbnA1 GLU 154 HA -0.08 0.12 0.59 -0.75 4.29 4.16 1dbnA1 GLU 154 HB2 -0.16 -0.06 0.00 -0.04 2.09 1.83 1dbnA1 GLU 154 HB3 -0.13 -0.03 0.07 -0.04 1.99 1.86 1dbnA1 GLU 154 HG2 0.03 0.11 -0.21 -0.04 2.34 2.23 1dbnA1 GLU 154 HG3 0.14 0.12 -0.02 -0.04 2.34 2.54 1dbnA1 SER 155 H 0.08 0.24 0.02 -0.55 8.46 8.26 1dbnA1 SER 155 HA 0.04 0.04 0.25 -0.75 4.49 4.06 1dbnA1 SER 155 HB2 0.10 -0.02 -0.07 -0.04 3.95 3.92 1dbnA1 SER 155 HB3 0.10 0.01 -0.05 -0.04 3.93 3.94 1dbnA1 ILE 156 H 0.03 0.34 0.35 -0.55 8.25 8.41 1dbnA1 ILE 156 HA 0.02 0.10 0.55 -0.75 4.18 4.09 1dbnA1 ILE 156 HB 0.02 -0.04 0.19 -0.04 1.89 2.02 1dbnA1 ILE 156 HG12 0.04 0.16 0.03 -0.04 1.49 1.68 1dbnA1 ILE 156 HG13 0.04 -0.02 -0.33 -0.04 1.21 0.86 1dbnA1 ILE 156 HG23 0.01 -0.01 0.11 -0.04 0.93 0.99 1dbnA1 ILE 156 HD13 0.04 -0.03 -0.06 -0.04 0.88 0.80 1dbnA1 LYS 157 H 0.06 0.12 -0.33 -0.55 8.42 7.71 1dbnA1 LYS 157 HA 0.06 0.06 0.42 -0.75 4.32 4.10 1dbnA1 LYS 157 HB2 0.05 0.17 -0.11 -0.04 1.87 1.93 1dbnA1 LYS 157 HB3 0.05 -0.10 -0.05 -0.04 1.79 1.65 1dbnA1 LYS 157 HG2 0.06 -0.05 -0.01 -0.04 1.46 1.42 1dbnA1 LYS 157 HG3 0.06 -0.03 0.22 -0.04 1.46 1.66 1dbnA1 LYS 157 HD2 0.04 -0.02 0.17 -0.04 1.69 1.84 1dbnA1 LYS 157 HD3 0.04 0.32 0.28 -0.04 1.68 2.28 1dbnA1 LYS 157 HE2 0.05 -0.08 0.16 -0.04 2.99 3.07 1dbnA1 LYS 157 HE3 0.04 -0.03 0.13 -0.04 2.99 3.09 1dbnA1 THR 158 H 0.08 0.24 0.20 -0.55 8.28 8.25 1dbnA1 THR 158 HA 0.12 0.26 1.08 -0.75 4.39 5.10 1dbnA1 THR 158 HB 0.22 0.00 0.02 -0.04 4.32 4.52 1dbnA1 THR 158 HG23 0.10 -0.02 -0.25 -0.04 1.22 1.01 1dbnA1 VAL 159 H 0.22 0.47 0.31 -0.55 8.24 8.68 1dbnA1 VAL 159 HA 0.15 0.10 0.75 -0.75 4.13 4.38 1dbnA1 VAL 159 HB 0.12 0.09 -0.07 -0.04 2.12 2.22 1dbnA1 VAL 159 HG13 0.17 0.02 -0.17 -0.04 0.97 0.95 1dbnA1 VAL 159 HG23 0.17 0.02 0.15 -0.04 0.95 1.25 1dbnA1 GLN 160 H 0.06 0.13 0.16 -0.55 8.47 8.27 1dbnA1 GLN 160 HA 0.12 0.18 0.59 -0.75 4.36 4.49 1dbnA1 GLN 160 HB2 -0.73 -0.01 0.09 -0.04 2.15 1.45 1dbnA1 GLN 160 HB3 -0.11 -0.03 0.14 -0.04 2.02 1.98 1dbnA1 GLN 160 HG2 -0.10 -0.03 -0.32 -0.04 2.40 1.90 1dbnA1 GLN 160 HG3 -0.47 0.10 -0.02 -0.04 2.39 1.96 1dbnA1 GLN 160 HE21 -0.08 -0.01 -0.03 -0.04 6.97 6.81 1dbnA1 GLN 160 HE22 -0.04 -0.02 -0.10 -0.04 7.69 7.49 1dbnA1 TRP 161 H 0.28 0.69 0.25 -0.55 7.97 8.64 1dbnA1 TRP 161 HA -0.74 0.12 0.80 -0.75 4.62 4.04 1dbnA1 TRP 161 HB2 -0.06 0.01 -0.21 -0.04 3.23 2.93 1dbnA1 TRP 161 HB3 0.04 -0.00 -0.23 -0.04 3.23 2.99 1dbnA1 TRP 161 HD1 -0.97 0.00 -0.27 -0.04 7.22 5.94 1dbnA1 TRP 161 HE1 0.33 -0.00 -0.28 -0.04 10.20 10.20 1dbnA1 TRP 161 HE3 0.10 0.12 -0.26 -0.04 7.59 7.51 1dbnA1 TRP 161 HZ2 0.70 -0.01 -0.12 -0.04 7.44 7.96 1dbnA1 TRP 161 HZ3 0.12 0.04 -0.59 -0.04 7.13 6.66 1dbnA1 TRP 161 HH2 0.29 -0.00 -0.13 -0.04 7.19 7.31 1dbnA1 ASP 162 H -0.91 0.19 -0.06 -0.55 8.40 7.08 1dbnA1 ASP 162 HA -0.16 0.15 0.73 -0.75 4.63 4.60 1dbnA1 ASP 162 HB2 0.38 -0.03 0.13 -0.04 2.71 3.15 1dbnA1 ASP 162 HB3 0.06 0.05 0.05 -0.04 2.70 2.83 1dbnA1 TRP 163 H -0.60 0.31 -0.07 -0.55 7.97 7.06 1dbnA1 TRP 163 HA -0.37 -0.02 0.24 -0.75 4.62 3.71 1dbnA1 TRP 163 HB2 -1.79 0.03 -0.03 -0.04 3.23 1.39 1dbnA1 TRP 163 HB3 -0.61 0.03 0.06 -0.04 3.23 2.67 1dbnA1 TRP 163 HD1 0.33 -0.03 -0.05 -0.04 7.22 7.42 1dbnA1 TRP 163 HE1 0.15 0.21 0.11 -0.04 10.20 10.62 1dbnA1 TRP 163 HE3 -0.16 0.02 -0.07 -0.04 7.59 7.34 1dbnA1 TRP 163 HZ2 0.01 -0.04 0.02 -0.04 7.44 7.39 1dbnA1 TRP 163 HZ3 -0.04 0.17 -0.02 -0.04 7.13 7.20 1dbnA1 TRP 163 HH2 -0.02 -0.01 -0.01 -0.04 7.19 7.11 1dbnA1 ILE 164 H -0.42 0.16 0.09 -0.55 8.25 7.53 1dbnA1 ILE 164 HA -0.77 0.21 0.91 -0.75 4.18 3.77 1dbnA1 ILE 164 HB -1.11 -0.07 0.12 -0.04 1.89 0.80 1dbnA1 ILE 164 HG12 -0.42 0.09 -0.06 -0.04 1.49 1.06 1dbnA1 ILE 164 HG13 -0.75 0.13 -0.18 -0.04 1.21 0.38 1dbnA1 ILE 164 HG23 -0.40 -0.01 -0.16 -0.04 0.93 0.32 1dbnA1 ILE 164 HD13 -0.43 -0.02 -0.03 -0.04 0.88 0.36 1dbnA1 ASN 165 H -1.25 0.20 0.05 -0.55 8.53 6.99 1dbnA1 ASN 165 HA -0.75 0.15 0.53 -0.75 4.76 3.93 1dbnA1 ASN 165 HB2 -1.02 0.04 0.15 -0.04 2.88 2.00 1dbnA1 ASN 165 HB3 -0.43 0.00 0.19 -0.04 2.79 2.51 1dbnA1 ASN 165 HD21 0.06 0.35 0.08 -0.04 7.03 7.47 1dbnA1 ASN 165 HD22 -0.06 -0.05 0.05 -0.04 7.74 7.64 1dbnA1 GLY 166 H 0.12 0.43 0.22 -0.55 8.43 8.66 1dbnA1 GLY 166 HA2 0.08 -0.10 0.20 -0.51 4.01 3.69 1dbnA1 GLY 166 HA3 -0.02 0.11 0.47 -0.51 4.01 4.07 1dbnA1 GLY 167 H -0.17 0.56 -0.41 -0.55 8.43 7.86 1dbnA1 GLY 167 HA2 -0.03 0.05 0.50 -0.51 4.01 4.02 1dbnA1 GLY 167 HA3 -0.16 -0.02 0.23 -0.51 4.01 3.54 1dbnA1 VAL 168 H 0.08 0.09 0.18 -0.55 8.24 8.04 1dbnA1 VAL 168 HA 0.08 0.19 0.70 -0.75 4.13 4.35 1dbnA1 VAL 168 HB 0.07 -0.07 0.18 -0.04 2.12 2.26 1dbnA1 VAL 168 HG13 0.06 0.00 -0.14 -0.04 0.97 0.86 1dbnA1 VAL 168 HG23 0.06 0.01 0.00 -0.04 0.95 0.98 1dbnA1 ALA 169 H -0.18 0.69 0.46 -0.55 8.40 8.81 1dbnA1 ALA 169 HA -0.20 0.25 1.05 -0.75 4.34 4.68 1dbnA1 ALA 169 HB3 -0.93 -0.01 0.02 -0.04 1.41 0.45 1dbnA1 PHE 170 H -0.08 0.67 0.42 -0.55 8.34 8.80 1dbnA1 PHE 170 HA -0.16 0.19 1.04 -0.75 4.62 4.93 1dbnA1 PHE 170 HB2 -0.06 -0.01 0.03 -0.04 3.15 3.06 1dbnA1 PHE 170 HB3 -0.08 -0.00 0.23 -0.04 3.06 3.17 1dbnA1 PHE 170 HD2 -0.04 -0.03 -0.08 -0.04 7.28 7.09 1dbnA1 PHE 170 HE2 -0.01 -0.02 -0.13 -0.04 7.38 7.18 1dbnA1 PHE 170 HZ -0.02 -0.01 -0.10 -0.04 7.32 7.15 1dbnA1 ALA 171 H -0.76 0.70 0.39 -0.55 8.40 8.19 1dbnA1 ALA 171 HA -0.39 0.29 1.26 -0.75 4.34 4.75 1dbnA1 ALA 171 HB3 -0.46 -0.02 0.03 -0.04 1.41 0.92 1dbnA1 THR 172 H -0.25 0.49 0.40 -0.55 8.28 8.37 1dbnA1 THR 172 HA -0.26 0.37 1.31 -0.75 4.39 5.05 1dbnA1 THR 172 HB -0.09 0.05 0.07 -0.04 4.32 4.32 1dbnA1 THR 172 HG23 -0.29 -0.01 -0.17 -0.04 1.22 0.71 1dbnA1 ILE 173 H -0.01 0.71 0.45 -0.55 8.25 8.86 1dbnA1 ILE 173 HA 0.05 0.25 1.11 -0.75 4.18 4.84 1dbnA1 ILE 173 HB 0.03 -0.06 0.14 -0.04 1.89 1.96 1dbnA1 ILE 173 HG12 0.16 0.02 0.01 -0.04 1.49 1.64 1dbnA1 ILE 173 HG13 0.15 -0.06 -0.41 -0.04 1.21 0.85 1dbnA1 ILE 173 HG23 0.29 0.01 -0.19 -0.04 0.93 1.00 1dbnA1 ILE 173 HD13 0.32 0.00 -0.06 -0.04 0.88 1.10 1dbnA1 THR 174 H 0.00 0.77 0.38 -0.55 8.28 8.89 1dbnA1 THR 174 HA -0.12 0.23 1.22 -0.75 4.39 4.96 1dbnA1 THR 174 HB -0.05 -0.03 0.11 -0.04 4.32 4.30 1dbnA1 THR 174 HG23 -0.10 0.02 -0.08 -0.04 1.22 1.01 1dbnA1 TYR 175 H -0.48 0.70 0.36 -0.55 8.29 8.32 1dbnA1 TYR 175 HA -0.27 0.28 1.14 -0.75 4.56 4.96 1dbnA1 TYR 175 HB2 -1.04 0.01 -0.03 -0.04 3.06 1.96 1dbnA1 TYR 175 HB3 -1.07 -0.16 0.23 -0.04 2.98 1.93 1dbnA1 TYR 175 HD2 -0.09 0.07 -0.05 -0.04 7.15 7.04 1dbnA1 TYR 175 HE2 0.02 0.11 -0.08 -0.04 6.85 6.86 1dbnA1 LEU 176 H -0.45 0.69 0.24 -0.55 8.37 8.30 1dbnA1 LEU 176 HA -0.27 0.14 0.88 -0.75 4.35 4.34 1dbnA1 LEU 176 HB2 -0.23 -0.01 0.22 -0.04 1.64 1.59 1dbnA1 LEU 176 HB3 -0.18 -0.03 0.09 -0.04 1.64 1.48 1dbnA1 LEU 176 HG -0.15 0.05 -0.07 -0.04 1.64 1.43 1dbnA1 LEU 176 HD13 -0.08 0.00 -0.02 -0.04 0.93 0.79 1dbnA1 LEU 176 HD23 -0.12 0.02 -0.07 -0.04 0.89 0.69 1dbnA1 ALA 177 H -0.32 0.27 0.10 -0.55 8.40 7.90 1dbnA1 ALA 177 HA -0.48 0.00 0.36 -0.75 4.34 3.46 1dbnA1 ALA 177 HB3 0.02 0.08 -0.09 -0.04 1.41 1.38 1dbnA1 PRO 178 HA -0.05 0.08 0.41 -0.51 4.44 4.37 1dbnA1 PRO 178 HB2 -0.07 0.02 -0.06 -0.04 2.28 2.13 1dbnA1 PRO 178 HB3 -0.05 0.04 0.09 -0.04 2.02 2.06 1dbnA1 PRO 178 HG2 -0.06 0.04 0.05 -0.04 2.03 2.02 1dbnA1 PRO 178 HG3 -0.05 0.07 0.09 -0.04 2.03 2.10 1dbnA1 PRO 178 HD2 -0.15 0.02 -0.16 -0.04 3.68 3.35 1dbnA1 PRO 178 HD3 -0.11 0.10 0.15 -0.04 3.65 3.76 1dbnA1 ASN 179 H -0.17 0.27 -0.50 -0.55 8.53 7.58 1dbnA1 ASN 179 HA -0.07 0.21 0.92 -0.75 4.76 5.08 1dbnA1 ASN 179 HB2 -0.12 -0.01 0.04 -0.04 2.88 2.76 1dbnA1 ASN 179 HB3 -0.07 -0.01 0.12 -0.04 2.79 2.79 1dbnA1 ASN 179 HD21 -0.05 -0.02 -0.09 -0.04 7.03 6.83 1dbnA1 ASN 179 HD22 -0.05 0.03 -0.04 -0.04 7.74 7.64 1dbnA1 LYS 180 H -0.16 0.48 -0.07 -0.55 8.42 8.11 1dbnA1 LYS 180 HA -0.04 0.02 0.42 -0.75 4.32 3.96 1dbnA1 LYS 180 HB2 0.01 0.02 -0.06 -0.04 1.87 1.80 1dbnA1 LYS 180 HB3 0.08 -0.02 -0.02 -0.04 1.79 1.79 1dbnA1 LYS 180 HG2 0.05 -0.05 0.10 -0.04 1.46 1.52 1dbnA1 LYS 180 HG3 -0.02 0.09 -0.10 -0.04 1.46 1.39 1dbnA1 LYS 180 HD2 0.00 0.00 -0.09 -0.04 1.69 1.57 1dbnA1 LYS 180 HD3 0.02 -0.10 -0.04 -0.04 1.68 1.52 1dbnA1 LYS 180 HE2 -0.01 0.08 -0.03 -0.04 2.99 2.99 1dbnA1 LYS 180 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.88 1dbnA1 THR 181 H -0.30 0.22 -0.16 -0.55 8.28 7.49 1dbnA1 THR 181 HA 0.02 0.26 1.10 -0.75 4.39 5.02 1dbnA1 THR 181 HB -0.11 -0.12 0.05 -0.04 4.32 4.10 1dbnA1 THR 181 HG23 -0.02 -0.02 -0.21 -0.04 1.22 0.92 1dbnA1 LEU 182 H 0.09 0.65 0.31 -0.55 8.37 8.88 1dbnA1 LEU 182 HA 0.13 0.21 1.07 -0.75 4.35 5.01 1dbnA1 LEU 182 HB2 0.24 -0.05 -0.03 -0.04 1.64 1.76 1dbnA1 LEU 182 HB3 0.13 0.01 0.11 -0.04 1.64 1.85 1dbnA1 LEU 182 HG 0.12 0.00 -0.35 -0.04 1.64 1.37 1dbnA1 LEU 182 HD13 0.14 0.05 -0.17 -0.04 0.93 0.91 1dbnA1 LEU 182 HD23 0.15 -0.01 -0.17 -0.04 0.89 0.82 1dbnA1 ILE 183 H 0.01 0.74 0.41 -0.55 8.25 8.86 1dbnA1 ILE 183 HA 0.03 0.30 1.28 -0.75 4.18 5.05 1dbnA1 ILE 183 HB 0.01 -0.01 0.05 -0.04 1.89 1.90 1dbnA1 ILE 183 HG12 0.00 -0.11 -0.28 -0.04 1.49 1.05 1dbnA1 ILE 183 HG13 0.01 0.11 -0.15 -0.04 1.21 1.15 1dbnA1 ILE 183 HG23 -0.03 0.00 -0.04 -0.04 0.93 0.81 1dbnA1 ILE 183 HD13 -0.01 -0.02 -0.09 -0.04 0.88 0.73 1dbnA1 ALA 184 H 0.04 0.77 0.44 -0.55 8.40 9.10 1dbnA1 ALA 184 HA 0.04 0.21 1.11 -0.75 4.34 4.95 1dbnA1 ALA 184 HB3 0.03 -0.01 -0.03 -0.04 1.41 1.35 1dbnA1 SER 185 H 0.01 0.59 0.41 -0.55 8.46 8.92 1dbnA1 SER 185 HA 0.06 0.26 1.02 -0.75 4.49 5.07 1dbnA1 SER 185 HB2 0.02 -0.00 -0.13 -0.04 3.95 3.79 1dbnA1 SER 185 HB3 -0.01 -0.05 0.10 -0.04 3.93 3.93 1dbnA1 LEU 186 H 0.10 0.64 0.41 -0.55 8.37 8.97 1dbnA1 LEU 186 HA -0.07 0.27 1.05 -0.75 4.35 4.84 1dbnA1 LEU 186 HB2 0.08 0.01 -0.21 -0.04 1.64 1.48 1dbnA1 LEU 186 HB3 0.18 -0.05 -0.01 -0.04 1.64 1.72 1dbnA1 LEU 186 HG -0.27 0.02 -0.09 -0.04 1.64 1.26 1dbnA1 LEU 186 HD13 -0.27 -0.01 -0.16 -0.04 0.93 0.46 1dbnA1 LEU 186 HD23 -0.28 -0.00 -0.40 -0.04 0.89 0.17 1dbnA1 VAL 187 H -0.06 0.56 0.37 -0.55 8.24 8.56 1dbnA1 VAL 187 HA 0.05 0.35 1.04 -0.75 4.13 4.81 1dbnA1 VAL 187 HB 0.14 -0.02 0.11 -0.04 2.12 2.31 1dbnA1 VAL 187 HG13 0.05 0.01 -0.17 -0.04 0.97 0.82 1dbnA1 VAL 187 HG23 0.06 -0.01 -0.19 -0.04 0.95 0.77 1dbnA1 TYR 188 H 0.21 0.49 0.18 -0.55 8.29 8.61 1dbnA1 TYR 188 HA 0.07 0.36 1.00 -0.75 4.56 5.24 1dbnA1 TYR 188 HB2 0.15 -0.04 0.22 -0.04 3.06 3.36 1dbnA1 TYR 188 HB3 0.07 -0.12 0.12 -0.04 2.98 3.02 1dbnA1 TYR 188 HD2 0.27 0.09 -0.22 -0.04 7.15 7.25 1dbnA1 TYR 188 HE2 0.31 0.14 -0.24 -0.04 6.85 7.02 1dbnA1 PRO 189 HA 0.05 0.07 0.42 -0.51 4.44 4.47 1dbnA1 PRO 189 HB2 0.03 0.03 0.06 -0.04 2.28 2.36 1dbnA1 PRO 189 HB3 0.00 0.04 0.09 -0.04 2.02 2.12 1dbnA1 PRO 189 HG2 0.00 0.05 0.04 -0.04 2.03 2.09 1dbnA1 PRO 189 HG3 0.00 0.03 0.02 -0.04 2.03 2.04 1dbnA1 PRO 189 HD2 0.11 0.30 0.28 -0.04 3.68 4.32 1dbnA1 PRO 189 HD3 0.09 0.26 -0.12 -0.04 3.65 3.84 1dbnA1 SER 190 H 0.10 0.08 -0.42 -0.55 8.46 7.68 1dbnA1 SER 190 HA 0.02 0.13 0.45 -0.75 4.49 4.33 1dbnA1 SER 190 HB2 -0.02 0.05 0.04 -0.04 3.95 3.97 1dbnA1 SER 190 HB3 0.02 -0.01 0.08 -0.04 3.93 3.98 1dbnA1 ASN 191 H 0.09 0.25 -0.02 -0.55 8.53 8.31 1dbnA1 ASN 191 HA 0.01 0.22 0.87 -0.75 4.76 5.10 1dbnA1 ASN 191 HB2 -0.03 -0.05 -0.01 -0.04 2.88 2.74 1dbnA1 ASN 191 HB3 0.08 -0.06 0.03 -0.04 2.79 2.80 1dbnA1 ASN 191 HD21 -0.02 -0.02 0.04 -0.04 7.03 7.00 1dbnA1 ASN 191 HD22 -0.02 0.09 0.11 -0.04 7.74 7.88 1dbnA1 GLN 192 H 0.07 0.27 -0.04 -0.55 8.47 8.22 1dbnA1 GLN 192 HA 0.03 -0.01 0.25 -0.75 4.36 3.88 1dbnA1 GLN 192 HB2 0.01 0.20 0.03 -0.04 2.15 2.35 1dbnA1 GLN 192 HB3 0.00 -0.06 0.19 -0.04 2.02 2.11 1dbnA1 GLN 192 HG2 0.01 0.05 -0.29 -0.04 2.40 2.14 1dbnA1 GLN 192 HG3 0.00 -0.04 -0.06 -0.04 2.39 2.25 1dbnA1 GLN 192 HE21 -0.00 -0.11 0.06 -0.04 6.97 6.88 1dbnA1 GLN 192 HE22 0.00 0.07 0.06 -0.04 7.69 7.78 1dbnA1 THR 193 H 0.12 0.03 -0.09 -0.55 8.28 7.79 1dbnA1 THR 193 HA -0.07 0.20 0.78 -0.75 4.39 4.54 1dbnA1 THR 193 HB -0.04 0.05 -0.01 -0.04 4.32 4.29 1dbnA1 THR 193 HG23 0.08 0.04 -0.07 -0.04 1.22 1.23 1dbnA1 THR 194 H -0.43 0.24 0.23 -0.55 8.28 7.77 1dbnA1 THR 194 HA -0.22 0.33 1.16 -0.75 4.39 4.91 1dbnA1 THR 194 HB -0.16 -0.03 0.01 -0.04 4.32 4.10 1dbnA1 THR 194 HG23 -0.04 0.01 -0.02 -0.04 1.22 1.14 1dbnA1 PHE 195 H 0.01 0.53 0.40 -0.55 8.34 8.73 1dbnA1 PHE 195 HA 0.09 0.13 0.80 -0.75 4.62 4.89 1dbnA1 PHE 195 HB2 0.10 -0.07 0.01 -0.04 3.15 3.15 1dbnA1 PHE 195 HB3 0.16 0.08 0.03 -0.04 3.06 3.29 1dbnA1 PHE 195 HD2 0.19 0.12 -0.05 -0.04 7.28 7.50 1dbnA1 PHE 195 HE2 0.35 0.02 -0.13 -0.04 7.38 7.57 1dbnA1 PHE 195 HZ 0.26 0.08 -0.04 -0.04 7.32 7.57 1dbnA1 SER 196 H 0.16 0.27 0.22 -0.55 8.46 8.57 1dbnA1 SER 196 HA 0.09 0.24 0.75 -0.75 4.49 4.82 1dbnA1 SER 196 HB2 0.04 0.04 0.11 -0.04 3.95 4.10 1dbnA1 SER 196 HB3 0.04 0.03 0.04 -0.04 3.93 4.00 1dbnA1 VAL 197 H 0.05 0.61 0.39 -0.55 8.24 8.74 1dbnA1 VAL 197 HA 0.06 0.14 0.74 -0.75 4.13 4.31 1dbnA1 VAL 197 HB 0.05 0.00 -0.22 -0.04 2.12 1.91 1dbnA1 VAL 197 HG13 0.08 0.01 -0.15 -0.04 0.97 0.87 1dbnA1 VAL 197 HG23 0.06 0.03 -0.35 -0.04 0.95 0.65 1dbnA1 ALA 198 H 0.04 0.30 0.23 -0.55 8.40 8.42 1dbnA1 ALA 198 HA 0.04 0.36 1.01 -0.75 4.34 4.99 1dbnA1 ALA 198 HB3 0.02 -0.01 -0.05 -0.04 1.41 1.33 1dbnA1 ALA 199 H 0.05 0.49 0.31 -0.55 8.40 8.70 1dbnA1 ALA 199 HA 0.04 0.09 0.67 -0.75 4.34 4.39 1dbnA1 ALA 199 HB3 0.05 0.03 -0.08 -0.04 1.41 1.37 1dbnA1 SER 200 H 0.03 0.14 0.19 -0.55 8.46 8.27 1dbnA1 SER 200 HA 0.04 0.33 0.88 -0.75 4.49 4.99 1dbnA1 SER 200 HB2 0.02 -0.04 0.16 -0.04 3.95 4.05 1dbnA1 SER 200 HB3 0.03 -0.05 0.18 -0.04 3.93 4.05 1dbnA1 VAL 201 H 0.11 0.73 0.23 -0.55 8.24 8.76 1dbnA1 VAL 201 HA 0.07 0.10 0.67 -0.75 4.13 4.22 1dbnA1 VAL 201 HB 0.20 -0.05 -0.09 -0.04 2.12 2.13 1dbnA1 VAL 201 HG13 0.05 -0.02 -0.24 -0.04 0.97 0.72 1dbnA1 VAL 201 HG23 0.08 0.02 -0.42 -0.04 0.95 0.59 1dbnA1 ASP 202 H 0.06 0.23 0.01 -0.55 8.40 8.16 1dbnA1 ASP 202 HA 0.14 0.21 0.92 -0.75 4.63 5.15 1dbnA1 ASP 202 HB2 0.04 0.08 0.02 -0.04 2.71 2.81 1dbnA1 ASP 202 HB3 0.02 -0.01 0.21 -0.04 2.70 2.88 1dbnA1 LEU 203 H 0.13 0.30 -0.03 -0.55 8.37 8.23 1dbnA1 LEU 203 HA 0.03 0.02 0.28 -0.75 4.35 3.92 1dbnA1 LEU 203 HB2 0.08 0.04 0.03 -0.04 1.64 1.74 1dbnA1 LEU 203 HB3 0.07 0.08 -0.04 -0.04 1.64 1.71 1dbnA1 LEU 203 HG -0.91 0.01 -0.04 -0.04 1.64 0.66 1dbnA1 LEU 203 HD13 -0.33 0.04 -0.06 -0.04 0.93 0.54 1dbnA1 LEU 203 HD23 -0.13 -0.01 -0.12 -0.04 0.89 0.58 1dbnA1 LYS 204 H 0.03 0.05 -0.32 -0.55 8.42 7.62 1dbnA1 LYS 204 HA -0.41 0.12 0.27 -0.75 4.32 3.55 1dbnA1 LYS 204 HB2 -0.20 -0.01 -0.09 -0.04 1.87 1.53 1dbnA1 LYS 204 HB3 -0.56 0.03 -0.03 -0.04 1.79 1.19 1dbnA1 LYS 204 HG2 -0.11 0.03 -0.04 -0.04 1.46 1.30 1dbnA1 LYS 204 HG3 -0.02 -0.09 0.00 -0.04 1.46 1.30 1dbnA1 LYS 204 HD2 -0.06 0.02 -0.04 -0.04 1.69 1.57 1dbnA1 LYS 204 HD3 -0.13 -0.01 -0.04 -0.04 1.68 1.45 1dbnA1 LYS 204 HE2 -0.37 -0.04 -0.07 -0.04 2.99 2.46 1dbnA1 LYS 204 HE3 -0.23 -0.01 -0.14 -0.04 2.99 2.57 1dbnA1 GLU 205 H -0.03 0.22 -0.29 -0.55 8.60 7.95 1dbnA1 GLU 205 HA -0.06 0.09 0.53 -0.75 4.29 4.09 1dbnA1 GLU 205 HB2 -0.00 0.11 0.13 -0.04 2.09 2.29 1dbnA1 GLU 205 HB3 -0.01 -0.02 0.00 -0.04 1.99 1.93 1dbnA1 GLU 205 HG2 -0.05 0.01 0.01 -0.04 2.34 2.27 1dbnA1 GLU 205 HG3 -0.06 -0.07 -0.04 -0.04 2.34 2.12 1dbnA1 ILE 206 H 0.05 0.13 -0.22 -0.55 8.25 7.66 1dbnA1 ILE 206 HA 0.05 0.20 0.90 -0.75 4.18 4.58 1dbnA1 ILE 206 HB 0.05 -0.06 -0.01 -0.04 1.89 1.82 1dbnA1 ILE 206 HG12 0.04 -0.03 -0.12 -0.04 1.49 1.33 1dbnA1 ILE 206 HG13 0.03 0.06 -0.15 -0.04 1.21 1.11 1dbnA1 ILE 206 HG23 0.05 0.00 -0.32 -0.04 0.93 0.62 1dbnA1 ILE 206 HD13 0.03 -0.05 -0.18 -0.04 0.88 0.64 1dbnA1 LEU 207 H 0.14 0.32 0.10 -0.55 8.37 8.38 1dbnA1 LEU 207 HA 0.11 0.19 0.73 -0.75 4.35 4.62 1dbnA1 LEU 207 HB2 0.15 -0.01 -0.07 -0.04 1.64 1.67 1dbnA1 LEU 207 HB3 0.06 0.10 -0.06 -0.04 1.64 1.69 1dbnA1 LEU 207 HG 0.07 -0.17 -0.12 -0.04 1.64 1.38 1dbnA1 LEU 207 HD13 0.03 -0.02 -0.12 -0.04 0.93 0.77 1dbnA1 LEU 207 HD23 0.05 -0.01 -0.38 -0.04 0.89 0.50 1dbnA1 PRO 208 HA 0.29 0.08 0.52 -0.51 4.44 4.82 1dbnA1 PRO 208 HB2 0.01 -0.12 0.14 -0.04 2.28 2.27 1dbnA1 PRO 208 HB3 0.09 0.02 0.13 -0.04 2.02 2.21 1dbnA1 PRO 208 HG2 0.00 0.36 0.06 -0.04 2.03 2.42 1dbnA1 PRO 208 HG3 0.04 -0.03 0.14 -0.04 2.03 2.13 1dbnA1 PRO 208 HD2 0.05 0.09 0.12 -0.04 3.68 3.90 1dbnA1 PRO 208 HD3 0.08 0.18 0.16 -0.04 3.65 4.03 1dbnA1 GLU 209 H -0.47 0.08 0.15 -0.55 8.60 7.82 1dbnA1 GLU 209 HA -2.40 0.02 0.40 -0.75 4.29 1.56 1dbnA1 GLU 209 HB2 -1.26 -0.03 0.18 -0.04 2.09 0.94 1dbnA1 GLU 209 HB3 -0.57 -0.02 0.12 -0.04 1.99 1.48 1dbnA1 GLU 209 HG2 -1.19 0.00 0.09 -0.04 2.34 1.20 1dbnA1 GLU 209 HG3 -1.33 0.12 0.16 -0.04 2.34 1.25 1dbnA1 TRP 210 H -0.11 0.05 -0.10 -0.55 7.97 7.26 1dbnA1 TRP 210 HA -0.19 0.32 0.98 -0.75 4.62 4.97 1dbnA1 TRP 210 HB2 -0.14 -0.07 0.05 -0.04 3.23 3.04 1dbnA1 TRP 210 HB3 -0.12 0.04 -0.04 -0.04 3.23 3.07 1dbnA1 TRP 210 HD1 -0.16 -0.06 -0.03 -0.04 7.22 6.93 1dbnA1 TRP 210 HE1 -0.11 -0.05 -0.03 -0.04 10.20 9.98 1dbnA1 TRP 210 HE3 -0.08 0.00 -0.49 -0.04 7.59 6.97 1dbnA1 TRP 210 HZ2 -0.05 -0.06 -0.03 -0.04 7.44 7.26 1dbnA1 TRP 210 HZ3 -0.03 0.08 -0.12 -0.04 7.13 7.02 1dbnA1 TRP 210 HH2 -0.03 0.25 -0.01 -0.04 7.19 7.36 1dbnA1 VAL 211 H 0.13 0.46 0.31 -0.55 8.24 8.59 1dbnA1 VAL 211 HA 0.01 0.08 0.78 -0.75 4.13 4.25 1dbnA1 VAL 211 HB -0.07 0.18 0.08 -0.04 2.12 2.27 1dbnA1 VAL 211 HG13 -0.04 -0.02 -0.41 -0.04 0.97 0.46 1dbnA1 VAL 211 HG23 -0.07 -0.01 -0.20 -0.04 0.95 0.63 1dbnA1 ARG 212 H -0.09 0.54 0.12 -0.55 8.46 8.48 1dbnA1 ARG 212 HA -0.08 0.13 0.93 -0.75 4.34 4.57 1dbnA1 ARG 212 HB2 -0.09 -0.03 -0.01 -0.04 1.90 1.74 1dbnA1 ARG 212 HB3 -0.15 0.01 -0.12 -0.04 1.80 1.50 1dbnA1 ARG 212 HG2 -0.08 0.14 -0.06 -0.04 1.67 1.62 1dbnA1 ARG 212 HG3 -0.07 -0.12 -0.13 -0.04 1.67 1.31 1dbnA1 ARG 212 HD2 -0.10 -0.06 -0.11 -0.04 3.22 2.91 1dbnA1 ARG 212 HD3 -0.11 0.11 -0.15 -0.04 3.22 3.03 1dbnA1 VAL 213 H -0.16 0.22 0.20 -0.55 8.24 7.95 1dbnA1 VAL 213 HA -0.55 0.35 1.12 -0.75 4.13 4.30 1dbnA1 VAL 213 HB -0.37 -0.01 -0.11 -0.04 2.12 1.58 1dbnA1 VAL 213 HG13 -0.49 -0.01 -0.03 -0.04 0.97 0.39 1dbnA1 VAL 213 HG23 -0.31 0.00 -0.01 -0.04 0.95 0.59 1dbnA1 GLY 214 H -1.02 0.55 0.36 -0.55 8.43 7.77 1dbnA1 GLY 214 HA2 -0.64 -0.06 0.39 -0.51 4.01 3.19 1dbnA1 GLY 214 HA3 -0.42 0.29 0.76 -0.51 4.01 4.13 1dbnA1 PHE 215 H -0.22 0.59 0.39 -0.55 8.34 8.55 1dbnA1 PHE 215 HA -0.12 0.34 1.26 -0.75 4.62 5.34 1dbnA1 PHE 215 HB2 -0.29 -0.08 0.06 -0.04 3.15 2.79 1dbnA1 PHE 215 HB3 -0.25 0.00 0.04 -0.04 3.06 2.81 1dbnA1 PHE 215 HD2 -0.58 0.03 -0.11 -0.04 7.28 6.58 1dbnA1 PHE 215 HE2 -2.40 -0.01 -0.11 -0.04 7.38 4.81 1dbnA1 PHE 215 HZ -1.71 0.00 -0.07 -0.04 7.32 5.50 1dbnA1 SER 216 H 0.07 0.61 0.44 -0.55 8.46 9.03 1dbnA1 SER 216 HA -0.05 0.27 1.04 -0.75 4.49 5.00 1dbnA1 SER 216 HB2 -0.43 -0.01 -0.21 -0.04 3.95 3.25 1dbnA1 SER 216 HB3 -0.30 -0.08 -0.04 -0.04 3.93 3.48 1dbnA1 ALA 217 H -0.10 0.60 0.37 -0.55 8.40 8.72 1dbnA1 ALA 217 HA -0.22 0.22 0.79 -0.75 4.34 4.37 1dbnA1 ALA 217 HB3 -0.36 -0.04 -0.03 -0.04 1.41 0.95 1dbnA1 ALA 218 H -0.36 0.46 0.35 -0.55 8.40 8.30 1dbnA1 ALA 218 HA -0.06 0.35 1.00 -0.75 4.34 4.88 1dbnA1 ALA 218 HB3 -0.05 0.02 -0.04 -0.04 1.41 1.30 1dbnA1 THR 219 H -0.01 0.74 0.41 -0.55 8.28 8.87 1dbnA1 THR 219 HA 0.02 0.22 0.84 -0.75 4.39 4.72 1dbnA1 THR 219 HB 0.01 -0.04 0.20 -0.04 4.32 4.45 1dbnA1 THR 219 HG23 -0.13 0.19 -0.01 -0.04 1.22 1.23 1dbnA1 GLY 220 H -0.18 0.27 -0.11 -0.55 8.43 7.86 1dbnA1 GLY 220 HA2 -0.43 0.22 0.96 -0.51 4.01 4.25 1dbnA1 GLY 220 HA3 -0.30 -0.02 0.29 -0.51 4.01 3.47 1dbnA1 TYR 221 H -0.22 0.13 0.06 -0.55 8.29 7.71 1dbnA1 TYR 221 HA -0.37 0.15 0.47 -0.75 4.56 4.05 1dbnA1 TYR 221 HB2 -0.22 0.02 0.10 -0.04 3.06 2.93 1dbnA1 TYR 221 HB3 -0.18 -0.00 0.03 -0.04 2.98 2.79 1dbnA1 TYR 221 HD2 0.01 -0.01 -0.05 -0.04 7.15 7.05 1dbnA1 TYR 221 HE2 0.01 0.04 0.00 -0.04 6.85 6.86 1dbnA1 PRO 222 HA -0.23 0.08 0.41 -0.51 4.44 4.18 1dbnA1 PRO 222 HB2 -0.23 0.08 0.02 -0.04 2.28 2.10 1dbnA1 PRO 222 HB3 -0.22 0.04 0.15 -0.04 2.02 1.96 1dbnA1 PRO 222 HG2 -1.05 -0.03 0.10 -0.04 2.03 1.01 1dbnA1 PRO 222 HG3 -0.48 0.09 0.09 -0.04 2.03 1.69 1dbnA1 PRO 222 HD2 -1.43 0.06 0.24 -0.04 3.68 2.50 1dbnA1 PRO 222 HD3 -0.32 0.18 0.23 -0.04 3.65 3.71 1dbnA1 THR 223 H -0.25 0.08 -0.19 -0.55 8.28 7.37 1dbnA1 THR 223 HA -0.03 0.14 0.50 -0.75 4.39 4.26 1dbnA1 THR 223 HB 0.07 0.04 0.15 -0.04 4.32 4.55 1dbnA1 THR 223 HG23 0.05 -0.01 0.02 -0.04 1.22 1.24 1dbnA1 GLU 224 H -0.03 0.37 -0.44 -0.55 8.60 7.95 1dbnA1 GLU 224 HA 0.01 0.42 1.01 -0.75 4.29 4.98 1dbnA1 GLU 224 HB2 -0.01 -0.09 -0.05 -0.04 2.09 1.89 1dbnA1 GLU 224 HB3 0.01 -0.13 -0.03 -0.04 1.99 1.81 1dbnA1 GLU 224 HG2 0.04 0.30 -0.13 -0.04 2.34 2.52 1dbnA1 GLU 224 HG3 0.11 -0.20 -0.48 -0.04 2.34 1.73 1dbnA1 VAL 225 H -0.07 0.24 -0.11 -0.55 8.24 7.75 1dbnA1 VAL 225 HA -0.08 -0.02 0.37 -0.75 4.13 3.65 1dbnA1 VAL 225 HB -0.06 0.01 -0.23 -0.04 2.12 1.80 1dbnA1 VAL 225 HG13 -0.13 -0.04 -0.21 -0.04 0.97 0.54 1dbnA1 VAL 225 HG23 -0.05 0.07 0.02 -0.04 0.95 0.95 1dbnA1 GLU 226 H -0.09 0.27 0.25 -0.55 8.60 8.49 1dbnA1 GLU 226 HA -0.04 0.21 0.70 -0.75 4.29 4.40 1dbnA1 GLU 226 HB2 -0.11 -0.06 -0.21 -0.04 2.09 1.67 1dbnA1 GLU 226 HB3 -0.10 0.06 -0.24 -0.04 1.99 1.67 1dbnA1 GLU 226 HG2 -0.07 0.15 0.01 -0.04 2.34 2.39 1dbnA1 GLU 226 HG3 -0.46 -0.00 -0.31 -0.04 2.34 1.53 1dbnA1 THR 227 H -0.06 0.34 0.17 -0.55 8.28 8.18 1dbnA1 THR 227 HA -0.17 0.15 0.63 -0.75 4.39 4.24 1dbnA1 THR 227 HB -0.01 -0.04 0.03 -0.04 4.32 4.26 1dbnA1 THR 227 HG23 -0.01 0.05 -0.04 -0.04 1.22 1.18 1dbnA1 HIS 228 H -0.03 0.15 -0.01 -0.55 8.41 7.97 1dbnA1 HIS 228 HA 0.05 0.20 0.71 -0.75 4.63 4.83 1dbnA1 HIS 228 HB2 -0.03 -0.17 0.16 -0.04 3.26 3.18 1dbnA1 HIS 228 HB3 -0.06 0.04 0.06 -0.04 3.20 3.19 1dbnA1 HIS 228 HD2 0.02 0.00 -0.11 -0.04 6.97 6.83 1dbnA1 HIS 228 HE1 -0.04 0.09 0.03 -0.04 7.75 7.79 1dbnA1 ASP 229 H 0.11 0.55 0.10 -0.55 8.40 8.61 1dbnA1 ASP 229 HA -0.00 0.36 1.08 -0.75 4.63 5.31 1dbnA1 ASP 229 HB2 0.10 -0.02 0.08 -0.04 2.71 2.83 1dbnA1 ASP 229 HB3 0.06 0.03 -0.11 -0.04 2.70 2.64 1dbnA1 VAL 230 H -0.10 0.62 0.37 -0.55 8.24 8.59 1dbnA1 VAL 230 HA 0.08 0.22 1.11 -0.75 4.13 4.79 1dbnA1 VAL 230 HB -0.42 -0.04 0.16 -0.04 2.12 1.77 1dbnA1 VAL 230 HG13 -0.15 0.00 -0.06 -0.04 0.97 0.72 1dbnA1 VAL 230 HG23 -0.72 0.01 -0.14 -0.04 0.95 0.06 1dbnA1 LEU 231 H 0.23 0.70 0.40 -0.55 8.37 9.16 1dbnA1 LEU 231 HA 0.33 0.14 0.99 -0.75 4.35 5.06 1dbnA1 LEU 231 HB2 0.18 -0.03 0.07 -0.04 1.64 1.82 1dbnA1 LEU 231 HB3 0.17 0.04 0.06 -0.04 1.64 1.87 1dbnA1 LEU 231 HG 0.16 0.01 -0.20 -0.04 1.64 1.56 1dbnA1 LEU 231 HD13 0.11 0.00 -0.10 -0.04 0.93 0.89 1dbnA1 LEU 231 HD23 0.13 0.01 -0.28 -0.04 0.89 0.71 1dbnA1 SER 232 H 0.32 0.14 0.40 -0.55 8.46 8.78 1dbnA1 SER 232 HA 0.11 0.41 0.94 -0.75 4.49 5.20 1dbnA1 SER 232 HB2 0.26 -0.13 -0.02 -0.04 3.95 4.03 1dbnA1 SER 232 HB3 0.16 0.04 0.13 -0.04 3.93 4.22 1dbnA1 TRP 233 H 0.28 0.40 0.20 -0.55 7.97 8.31 1dbnA1 TRP 233 HA 0.35 0.26 0.89 -0.75 4.62 5.37 1dbnA1 TRP 233 HB2 0.52 0.09 -0.22 -0.04 3.23 3.58 1dbnA1 TRP 233 HB3 0.43 -0.06 -0.02 -0.04 3.23 3.55 1dbnA1 TRP 233 HD1 0.40 0.16 0.09 -0.04 7.22 7.82 1dbnA1 TRP 233 HE1 0.18 -0.01 -0.09 -0.04 10.20 10.23 1dbnA1 TRP 233 HE3 0.63 -0.03 -0.13 -0.04 7.59 8.03 1dbnA1 TRP 233 HZ2 0.05 -0.00 -0.18 -0.04 7.44 7.27 1dbnA1 TRP 233 HZ3 0.25 0.00 -0.15 -0.04 7.13 7.20 1dbnA1 TRP 233 HH2 0.02 0.09 -0.03 -0.04 7.19 7.23 1dbnA1 SER 234 H 0.39 0.77 0.48 -0.55 8.46 9.55 1dbnA1 SER 234 HA -0.26 0.29 1.14 -0.75 4.49 4.90 1dbnA1 SER 234 HB2 -0.09 0.05 0.11 -0.04 3.95 3.98 1dbnA1 SER 234 HB3 0.03 -0.07 0.03 -0.04 3.93 3.88 1dbnA1 PHE 235 H -0.78 0.66 0.44 -0.55 8.34 8.11 1dbnA1 PHE 235 HA -0.31 0.23 1.09 -0.75 4.62 4.88 1dbnA1 PHE 235 HB2 -1.01 -0.00 -0.09 -0.04 3.15 2.00 1dbnA1 PHE 235 HB3 -2.26 -0.05 0.09 -0.04 3.06 0.80 1dbnA1 PHE 235 HD2 -0.18 -0.04 -0.19 -0.04 7.28 6.84 1dbnA1 PHE 235 HE2 -0.21 -0.01 -0.15 -0.04 7.38 6.97 1dbnA1 PHE 235 HZ -0.29 0.01 -0.15 -0.04 7.32 6.85 1dbnA1 THR 236 H -0.85 0.49 0.37 -0.55 8.28 7.74 1dbnA1 THR 236 HA -0.25 0.30 1.08 -0.75 4.39 4.75 1dbnA1 THR 236 HB -0.20 -0.02 0.14 -0.04 4.32 4.20 1dbnA1 THR 236 HG23 -0.09 -0.00 -0.06 -0.04 1.22 1.02 1dbnA1 SER 237 H -0.08 0.65 0.43 -0.55 8.46 8.91 1dbnA1 SER 237 HA -0.02 0.30 1.09 -0.75 4.49 5.11 1dbnA1 SER 237 HB2 0.16 0.06 -0.01 -0.04 3.95 4.12 1dbnA1 SER 237 HB3 0.05 -0.05 -0.12 -0.04 3.93 3.77 1dbnA1 THR 238 H 0.05 0.63 0.36 -0.55 8.28 8.78 1dbnA1 THR 238 HA 0.03 0.16 1.04 -0.75 4.39 4.87 1dbnA1 THR 238 HB -0.00 -0.02 -0.10 -0.04 4.32 4.16 1dbnA1 THR 238 HG23 0.00 0.02 0.13 -0.04 1.22 1.33 1dbnA1 LEU 239 H 0.03 0.78 0.19 -0.55 8.37 8.82 1dbnA1 LEU 239 HA 0.04 0.18 0.47 -0.75 4.35 4.29 1dbnA1 LEU 239 HB2 0.00 0.10 -0.14 -0.04 1.64 1.56 1dbnA1 LEU 239 HB3 0.00 0.04 0.14 -0.04 1.64 1.78 1dbnA1 LEU 239 HG 0.01 -0.07 -0.10 -0.04 1.64 1.45 1dbnA1 LEU 239 HD13 0.06 0.02 -0.47 -0.04 0.93 0.50 1dbnA1 LEU 239 HD23 -0.08 0.01 -0.21 -0.04 0.89 0.56