============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 46 rings ring int. center anis. iso. TYR 6 0.840 47.339 13.978 93.893 -99.200 -91.000 HIS 24 0.900 25.948 48.623 95.184 -99.200 -91.000 HIS 41 0.900 15.682 28.598 114.573 -99.200 -91.000 TYR 55 0.840 34.431 39.968 93.579 -99.200 -91.000 PHE 70 1.000 39.098 19.949 117.780 -99.200 -91.000 HIS 78 0.900 49.131 4.292 131.081 -99.200 -91.000 TYR 88 0.840 63.788 -8.233 135.883 -99.200 -91.000 PHE 93 1.000 53.691 -8.806 136.745 -99.200 -91.000 TRP 96 1.040 46.079 2.593 131.685 -99.200 -91.000 TRP6 96 1.020 45.804 3.185 129.411 -99.200 -91.000 PHE 110 1.000 39.124 11.823 120.690 -99.200 -91.000 PHE 113 1.000 33.194 17.028 118.179 -99.200 -91.000 TYR 115 0.840 25.564 10.075 121.377 -99.200 -91.000 PHE 118 1.000 37.692 7.669 118.139 -99.200 -91.000 HIS 134 0.900 77.143 -1.224 131.840 -99.200 -91.000 HIS 137 0.900 68.319 -7.800 123.202 -99.200 -91.000 TYR 142 0.840 55.008 -2.127 125.179 -99.200 -91.000 TYR 144 0.840 42.703 -4.919 123.478 -99.200 -91.000 TYR 158 0.840 47.148 -19.363 131.336 -99.200 -91.000 TRP 160 1.040 53.187 -12.425 130.960 -99.200 -91.000 TRP6 160 1.020 52.702 -10.164 130.449 -99.200 -91.000 PHE 169 1.000 56.465 -10.513 122.050 -99.200 -91.000 TRP 170 1.040 60.619 -0.897 120.677 -99.200 -91.000 TRP6 170 1.020 61.891 -0.218 122.551 -99.200 -91.000 HIS 172 0.900 68.487 -0.598 123.445 -99.200 -91.000 PHE 176 1.000 60.195 6.401 118.901 -99.200 -91.000 PHE 179 1.000 48.779 -1.327 118.565 -99.200 -91.000 PHE 183 1.000 32.774 2.322 116.794 -99.200 -91.000 TYR 190 0.840 34.982 4.112 120.401 -99.200 -91.000 TYR 191 0.840 26.564 5.573 124.665 -99.200 -91.000 PHE 193 1.000 30.548 14.574 128.008 -99.200 -91.000 TYR 194 0.840 24.997 5.220 129.432 -99.200 -91.000 TYR 197 0.840 22.482 6.281 137.609 -99.200 -91.000 TYR 202 0.840 21.706 1.660 148.315 -99.200 -91.000 TYR 206 0.840 25.231 9.680 136.275 -99.200 -91.000 HIS 228 0.900 75.073 -2.413 135.610 -99.200 -91.000 TYR 237 0.840 52.914 10.007 122.810 -99.200 -91.000 HIS 238 0.900 43.168 7.497 120.164 -99.200 -91.000 HIS 242 0.900 40.195 5.459 108.706 -99.200 -91.000 TRP 246 1.040 26.502 11.432 114.665 -99.200 -91.000 TRP6 246 1.020 28.144 9.730 114.645 -99.200 -91.000 TYR 256 0.840 38.597 16.814 131.714 -99.200 -91.000 HIS 258 0.900 38.542 11.653 141.132 -99.200 -91.000 HIS 260 0.900 35.777 5.733 132.159 -99.200 -91.000 TYR 264 0.840 32.041 21.221 139.144 -99.200 -91.000 HIS 271 0.900 39.164 35.133 141.123 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nd3A1 ASN 1 HA 0.01 0.08 0.28 -0.75 4.76 4.37 1nd3A1 ASN 1 HB2 0.02 -0.05 0.18 -0.04 2.88 3.00 1nd3A1 ASN 1 HB3 0.02 -0.12 0.07 -0.04 2.79 2.72 1nd3A1 ASN 1 HD21 0.01 0.06 0.03 -0.04 7.03 7.09 1nd3A1 ASN 1 HD22 0.02 -0.03 0.04 -0.04 7.74 7.72 1nd3A1 PRO 2 HA 0.03 0.12 0.49 -0.51 4.44 4.57 1nd3A1 PRO 2 HB2 0.01 0.05 0.08 -0.04 2.28 2.38 1nd3A1 PRO 2 HB3 0.01 0.08 0.13 -0.04 2.02 2.19 1nd3A1 PRO 2 HG2 0.00 0.01 0.02 -0.04 2.03 2.02 1nd3A1 PRO 2 HG3 0.00 0.09 0.07 -0.04 2.03 2.15 1nd3A1 PRO 2 HD2 0.01 0.09 0.21 -0.04 3.68 3.95 1nd3A1 PRO 2 HD3 0.01 0.20 0.16 -0.04 3.65 3.98 1nd3A1 VAL 3 H 0.03 0.07 -0.48 -0.55 8.24 7.31 1nd3A1 VAL 3 HA 0.06 0.18 0.71 -0.75 4.13 4.33 1nd3A1 VAL 3 HB 0.02 0.00 0.02 -0.04 2.12 2.13 1nd3A1 VAL 3 HG13 0.04 0.02 -0.06 -0.04 0.97 0.93 1nd3A1 VAL 3 HG23 -0.03 0.02 -0.03 -0.04 0.95 0.87 1nd3A1 GLU 4 H 0.04 0.12 -0.14 -0.55 8.60 8.08 1nd3A1 GLU 4 HA 0.05 0.06 0.48 -0.75 4.29 4.13 1nd3A1 GLU 4 HB2 0.03 -0.05 0.12 -0.04 2.09 2.15 1nd3A1 GLU 4 HB3 0.03 0.30 0.19 -0.04 1.99 2.46 1nd3A1 GLU 4 HG2 0.02 0.04 0.02 -0.04 2.34 2.37 1nd3A1 GLU 4 HG3 0.02 0.02 -0.12 -0.04 2.34 2.21 1nd3A1 ARG 5 H 0.05 0.31 -0.21 -0.55 8.46 8.06 1nd3A1 ARG 5 HA 0.03 0.09 0.41 -0.75 4.34 4.11 1nd3A1 ARG 5 HB2 0.04 0.11 0.13 -0.04 1.90 2.14 1nd3A1 ARG 5 HB3 0.06 0.12 0.02 -0.04 1.80 1.96 1nd3A1 ARG 5 HG2 0.03 0.00 -0.01 -0.04 1.67 1.65 1nd3A1 ARG 5 HG3 0.02 -0.04 0.02 -0.04 1.67 1.63 1nd3A1 ARG 5 HD2 0.02 0.00 -0.03 -0.04 3.22 3.17 1nd3A1 ARG 5 HD3 0.01 -0.01 -0.00 -0.04 3.22 3.18 1nd3A1 TYR 6 H 0.18 0.16 -0.47 -0.55 8.29 7.61 1nd3A1 TYR 6 HA 0.00 0.04 0.43 -0.75 4.56 4.28 1nd3A1 TYR 6 HB2 0.00 0.05 0.14 -0.04 3.06 3.21 1nd3A1 TYR 6 HB3 0.00 0.06 0.21 -0.04 2.98 3.21 1nd3A1 TYR 6 HD2 0.00 0.05 -0.03 -0.04 7.15 7.13 1nd3A1 TYR 6 HE2 0.00 0.01 -0.03 -0.04 6.85 6.79 1nd3A1 VAL 7 H 0.10 0.42 -0.23 -0.55 8.24 7.99 1nd3A1 VAL 7 HA -0.23 0.04 0.42 -0.75 4.13 3.60 1nd3A1 VAL 7 HB 0.01 0.11 0.09 -0.04 2.12 2.30 1nd3A1 VAL 7 HG13 -0.02 -0.01 -0.06 -0.04 0.97 0.84 1nd3A1 VAL 7 HG23 0.12 0.08 0.07 -0.04 0.95 1.17 1nd3A1 ASP 8 H -0.03 0.36 -0.45 -0.55 8.40 7.74 1nd3A1 ASP 8 HA -0.04 0.05 0.38 -0.75 4.63 4.26 1nd3A1 ASP 8 HB2 -0.01 0.23 0.10 -0.04 2.71 2.99 1nd3A1 ASP 8 HB3 -0.02 -0.13 -0.23 -0.04 2.70 2.28 1nd3A1 GLU 9 H -0.10 0.35 -0.26 -0.55 8.60 8.05 1nd3A1 GLU 9 HA -0.05 -0.01 0.49 -0.75 4.29 3.96 1nd3A1 GLU 9 HB2 -0.12 0.13 0.13 -0.04 2.09 2.18 1nd3A1 GLU 9 HB3 -0.05 -0.01 0.03 -0.04 1.99 1.92 1nd3A1 GLU 9 HG2 -0.01 -0.07 0.01 -0.04 2.34 2.22 1nd3A1 GLU 9 HG3 -0.01 0.27 0.06 -0.04 2.34 2.63 1nd3A1 VAL 10 H -0.28 0.43 -0.14 -0.55 8.24 7.70 1nd3A1 VAL 10 HA -0.14 0.06 0.45 -0.75 4.13 3.75 1nd3A1 VAL 10 HB -0.27 0.08 0.13 -0.04 2.12 2.02 1nd3A1 VAL 10 HG13 -0.11 -0.01 -0.05 -0.04 0.97 0.76 1nd3A1 VAL 10 HG23 -0.65 0.05 0.04 -0.04 0.95 0.35 1nd3A1 LEU 11 H -0.10 0.33 -0.25 -0.55 8.37 7.80 1nd3A1 LEU 11 HA -0.05 0.12 0.61 -0.75 4.35 4.28 1nd3A1 LEU 11 HB2 -0.05 -0.01 0.02 -0.04 1.64 1.57 1nd3A1 LEU 11 HB3 -0.03 -0.02 0.04 -0.04 1.64 1.58 1nd3A1 LEU 11 HG -0.07 0.12 0.04 -0.04 1.64 1.69 1nd3A1 LEU 11 HD13 -0.03 -0.02 -0.04 -0.04 0.93 0.80 1nd3A1 LEU 11 HD23 -0.04 -0.00 -0.07 -0.04 0.89 0.74 1nd3A1 ASN 12 H -0.06 0.16 -0.48 -0.55 8.53 7.60 1nd3A1 ASN 12 HA -0.03 -0.03 0.36 -0.75 4.76 4.29 1nd3A1 ASN 12 HB2 -0.03 0.27 0.01 -0.04 2.88 3.09 1nd3A1 ASN 12 HB3 -0.02 -0.18 0.22 -0.04 2.79 2.76 1nd3A1 ASN 12 HD21 -0.03 -0.00 -0.05 -0.04 7.03 6.91 1nd3A1 ASN 12 HD22 -0.02 -0.02 -0.09 -0.04 7.74 7.57 1nd3A1 GLU 13 H -0.03 0.59 0.02 -0.55 8.60 8.63 1nd3A1 GLU 13 HA -0.02 0.16 0.76 -0.75 4.29 4.44 1nd3A1 GLU 13 HB2 -0.02 -0.04 0.07 -0.04 2.09 2.05 1nd3A1 GLU 13 HB3 -0.01 0.01 0.09 -0.04 1.99 2.04 1nd3A1 GLU 13 HG2 -0.02 0.13 -0.25 -0.04 2.34 2.17 1nd3A1 GLU 13 HG3 -0.03 -0.03 -0.50 -0.04 2.34 1.74 1nd3A1 VAL 14 H -0.02 0.09 -0.16 -0.55 8.24 7.60 1nd3A1 VAL 14 HA -0.01 0.17 0.58 -0.75 4.13 4.11 1nd3A1 VAL 14 HB -0.01 -0.06 0.03 -0.04 2.12 2.04 1nd3A1 VAL 14 HG13 -0.01 0.01 -0.06 -0.04 0.97 0.87 1nd3A1 VAL 14 HG23 -0.02 0.02 -0.12 -0.04 0.95 0.79 1nd3A1 LEU 15 H -0.01 -0.00 -0.08 -0.55 8.37 7.72 1nd3A1 LEU 15 HA -0.01 0.26 0.87 -0.75 4.35 4.72 1nd3A1 LEU 15 HB2 -0.01 -0.29 0.13 -0.04 1.64 1.43 1nd3A1 LEU 15 HB3 -0.01 0.13 0.00 -0.04 1.64 1.72 1nd3A1 LEU 15 HG -0.01 -0.13 -0.16 -0.04 1.64 1.29 1nd3A1 LEU 15 HD13 -0.02 0.01 -0.15 -0.04 0.93 0.73 1nd3A1 LEU 15 HD23 -0.01 0.08 -0.14 -0.04 0.89 0.77 1nd3A1 VAL 16 H -0.01 0.21 -0.03 -0.55 8.24 7.87 1nd3A1 VAL 16 HA -0.01 0.20 0.71 -0.75 4.13 4.28 1nd3A1 VAL 16 HB -0.00 0.14 0.00 -0.04 2.12 2.22 1nd3A1 VAL 16 HG13 -0.01 0.01 -0.12 -0.04 0.97 0.81 1nd3A1 VAL 16 HG23 -0.00 -0.02 -0.11 -0.04 0.95 0.77 1nd3A1 VAL 17 H -0.01 0.41 0.11 -0.55 8.24 8.20 1nd3A1 VAL 17 HA -0.01 0.15 0.74 -0.75 4.13 4.26 1nd3A1 VAL 17 HB -0.01 0.01 0.03 -0.04 2.12 2.11 1nd3A1 VAL 17 HG13 -0.01 0.06 -0.26 -0.04 0.97 0.72 1nd3A1 VAL 17 HG23 -0.01 0.06 -0.17 -0.04 0.95 0.78 1nd3A1 PRO 18 HA 0.01 0.03 0.47 -0.51 4.44 4.45 1nd3A1 PRO 18 HB2 0.01 0.11 0.06 -0.04 2.28 2.42 1nd3A1 PRO 18 HB3 0.01 0.00 0.11 -0.04 2.02 2.10 1nd3A1 PRO 18 HG2 0.00 0.02 0.04 -0.04 2.03 2.05 1nd3A1 PRO 18 HG3 0.00 0.03 0.07 -0.04 2.03 2.09 1nd3A1 PRO 18 HD2 -0.00 0.06 0.20 -0.04 3.68 3.90 1nd3A1 PRO 18 HD3 -0.00 0.17 0.17 -0.04 3.65 3.94 1nd3A1 ASN 19 H 0.04 0.06 0.18 -0.55 8.53 8.26 1nd3A1 ASN 19 HA 0.01 0.04 0.71 -0.75 4.76 4.77 1nd3A1 ASN 19 HB2 0.13 -0.06 0.04 -0.04 2.88 2.95 1nd3A1 ASN 19 HB3 0.12 0.26 0.21 -0.04 2.79 3.34 1nd3A1 ASN 19 HD21 0.09 0.03 0.04 -0.04 7.03 7.15 1nd3A1 ASN 19 HD22 0.17 -0.02 0.02 -0.04 7.74 7.87 1nd3A1 ILE 20 H 0.01 0.39 0.32 -0.55 8.25 8.42 1nd3A1 ILE 20 HA 0.03 0.11 0.83 -0.75 4.18 4.39 1nd3A1 ILE 20 HB -0.01 -0.07 0.19 -0.04 1.89 1.96 1nd3A1 ILE 20 HG12 -0.01 -0.00 -0.06 -0.04 1.49 1.38 1nd3A1 ILE 20 HG13 -0.01 -0.02 -0.00 -0.04 1.21 1.14 1nd3A1 ILE 20 HG23 0.01 0.04 -0.07 -0.04 0.93 0.87 1nd3A1 ILE 20 HD13 -0.00 0.01 -0.02 -0.04 0.88 0.83 1nd3A1 ASN 21 H 0.04 0.12 0.11 -0.55 8.53 8.26 1nd3A1 ASN 21 HA 0.20 0.08 0.82 -0.75 4.76 5.10 1nd3A1 ASN 21 HB2 0.01 0.02 -0.02 -0.04 2.88 2.85 1nd3A1 ASN 21 HB3 -0.01 0.02 0.07 -0.04 2.79 2.83 1nd3A1 ASN 21 HD21 0.04 -0.00 -0.11 -0.04 7.03 6.92 1nd3A1 ASN 21 HD22 -0.01 -0.00 -0.06 -0.04 7.74 7.63 1nd3A1 GLN 22 H 0.02 0.03 0.04 -0.55 8.47 8.02 1nd3A1 GLN 22 HA -0.04 0.24 0.09 -0.75 4.36 3.89 1nd3A1 GLN 22 HB2 0.04 -0.15 0.04 -0.04 2.15 2.04 1nd3A1 GLN 22 HB3 -0.03 -0.06 0.09 -0.04 2.02 1.97 1nd3A1 GLN 22 HG2 -0.38 0.07 -0.20 -0.04 2.40 1.84 1nd3A1 GLN 22 HG3 -0.09 0.23 0.18 -0.04 2.39 2.67 1nd3A1 GLN 22 HE21 0.07 -0.05 0.02 -0.04 6.97 6.97 1nd3A1 GLN 22 HE22 0.02 0.07 0.04 -0.04 7.69 7.78 1nd3A1 SER 23 H -0.17 0.43 0.33 -0.55 8.46 8.50 1nd3A1 SER 23 HA -0.25 0.14 0.86 -0.75 4.49 4.49 1nd3A1 SER 23 HB2 -0.07 0.10 0.23 -0.04 3.95 4.17 1nd3A1 SER 23 HB3 -0.07 -0.06 0.06 -0.04 3.93 3.82 1nd3A1 HIS 24 H -0.05 0.22 0.17 -0.55 8.41 8.21 1nd3A1 HIS 24 HA 0.00 0.17 0.90 -0.75 4.63 4.96 1nd3A1 HIS 24 HB2 0.00 0.02 -0.02 -0.04 3.26 3.22 1nd3A1 HIS 24 HB3 0.00 0.03 0.12 -0.04 3.20 3.30 1nd3A1 HIS 24 HD2 -0.00 -0.00 -0.09 -0.04 6.97 6.83 1nd3A1 HIS 24 HE1 0.00 -0.04 -0.09 -0.04 7.75 7.57 1nd3A1 PRO 25 HA 0.03 0.06 0.45 -0.51 4.44 4.47 1nd3A1 PRO 25 HB2 0.03 0.04 -0.00 -0.04 2.28 2.30 1nd3A1 PRO 25 HB3 0.03 0.01 0.11 -0.04 2.02 2.13 1nd3A1 PRO 25 HG2 0.05 0.02 0.08 -0.04 2.03 2.14 1nd3A1 PRO 25 HG3 0.04 0.03 0.08 -0.04 2.03 2.13 1nd3A1 PRO 25 HD2 0.16 0.07 0.23 -0.04 3.68 4.11 1nd3A1 PRO 25 HD3 0.08 0.12 0.18 -0.04 3.65 3.99 1nd3A1 THR 26 H 0.02 0.21 0.23 -0.55 8.28 8.19 1nd3A1 THR 26 HA 0.02 0.18 0.88 -0.75 4.39 4.73 1nd3A1 THR 26 HB 0.02 -0.10 0.04 -0.04 4.32 4.23 1nd3A1 THR 26 HG23 0.04 0.09 -0.20 -0.04 1.22 1.11 1nd3A1 THR 27 H 0.01 0.22 0.02 -0.55 8.28 7.99 1nd3A1 THR 27 HA 0.01 0.15 0.74 -0.75 4.39 4.53 1nd3A1 THR 27 HB 0.01 -0.02 0.17 -0.04 4.32 4.43 1nd3A1 THR 27 HG23 0.00 0.00 -0.02 -0.04 1.22 1.16 1nd3A1 SER 28 H 0.01 0.34 0.16 -0.55 8.46 8.42 1nd3A1 SER 28 HA 0.00 0.16 0.63 -0.75 4.49 4.53 1nd3A1 SER 28 HB2 0.00 -0.06 0.18 -0.04 3.95 4.03 1nd3A1 SER 28 HB3 0.01 0.08 -0.15 -0.04 3.93 3.83 1nd3A1 ASN 29 H 0.00 0.17 0.11 -0.55 8.53 8.27 1nd3A1 ASN 29 HA 0.00 0.23 0.78 -0.75 4.76 5.02 1nd3A1 ASN 29 HB2 0.00 0.02 0.19 -0.04 2.88 3.05 1nd3A1 ASN 29 HB3 0.00 0.03 0.07 -0.04 2.79 2.86 1nd3A1 ASN 29 HD21 0.00 0.02 0.02 -0.04 7.03 7.02 1nd3A1 ASN 29 HD22 0.00 0.02 0.01 -0.04 7.74 7.73 1nd3A1 ALA 30 H 0.00 0.07 -0.45 -0.55 8.40 7.48 1nd3A1 ALA 30 HA 0.00 0.13 0.68 -0.75 4.34 4.40 1nd3A1 ALA 30 HB3 0.00 0.01 0.06 -0.04 1.41 1.44 1nd3A1 ALA 31 H 0.00 0.22 -0.04 -0.55 8.40 8.04 1nd3A1 ALA 31 HA 0.00 0.27 0.98 -0.75 4.34 4.84 1nd3A1 ALA 31 HB3 0.00 0.01 0.03 -0.04 1.41 1.41 1nd3A1 PRO 32 HA 0.00 0.10 0.41 -0.51 4.44 4.44 1nd3A1 PRO 32 HB2 0.00 0.04 0.01 -0.04 2.28 2.29 1nd3A1 PRO 32 HB3 0.00 -0.01 0.04 -0.04 2.02 2.01 1nd3A1 PRO 32 HG2 0.00 0.08 0.03 -0.04 2.03 2.10 1nd3A1 PRO 32 HG3 0.00 -0.00 -0.04 -0.04 2.03 1.95 1nd3A1 PRO 32 HD2 0.00 0.15 0.18 -0.04 3.68 3.97 1nd3A1 PRO 32 HD3 0.00 0.33 -0.44 -0.04 3.65 3.50 1nd3A1 VAL 33 H 0.00 0.13 -0.21 -0.55 8.24 7.62 1nd3A1 VAL 33 HA 0.00 0.05 0.32 -0.75 4.13 3.74 1nd3A1 VAL 33 HB 0.00 -0.00 0.07 -0.04 2.12 2.14 1nd3A1 VAL 33 HG13 0.00 0.00 -0.03 -0.04 0.97 0.91 1nd3A1 VAL 33 HG23 0.00 -0.01 -0.18 -0.04 0.95 0.72 1nd3A1 LEU 34 H 0.00 0.33 -0.53 -0.55 8.37 7.62 1nd3A1 LEU 34 HA 0.00 0.09 0.81 -0.75 4.35 4.51 1nd3A1 LEU 34 HB2 0.00 0.14 0.12 -0.04 1.64 1.86 1nd3A1 LEU 34 HB3 0.00 -0.01 0.01 -0.04 1.64 1.60 1nd3A1 LEU 34 HG 0.00 -0.07 -0.10 -0.04 1.64 1.44 1nd3A1 LEU 34 HD13 0.00 -0.01 0.00 -0.04 0.93 0.89 1nd3A1 LEU 34 HD23 0.00 0.02 0.00 -0.04 0.89 0.87 1nd3A1 ASP 35 H 0.01 0.22 0.20 -0.55 8.40 8.27 1nd3A1 ASP 35 HA 0.01 0.11 0.42 -0.75 4.63 4.41 1nd3A1 ASP 35 HB2 0.01 0.23 -0.45 -0.04 2.71 2.45 1nd3A1 ASP 35 HB3 0.01 -0.05 -0.09 -0.04 2.70 2.54 1nd3A1 ALA 36 H 0.02 0.25 0.07 -0.55 8.40 8.19 1nd3A1 ALA 36 HA 0.01 0.15 0.88 -0.75 4.34 4.63 1nd3A1 ALA 36 HB3 0.01 0.03 0.05 -0.04 1.41 1.46 1nd3A1 ALA 37 H 0.00 0.24 0.11 -0.55 8.40 8.20 1nd3A1 ALA 37 HA 0.00 0.20 0.46 -0.75 4.34 4.25 1nd3A1 ALA 37 HB3 -0.00 0.03 0.09 -0.04 1.41 1.48 1nd3A1 GLU 38 H -0.01 0.01 -0.38 -0.55 8.60 7.68 1nd3A1 GLU 38 HA -0.02 0.11 0.37 -0.75 4.29 3.99 1nd3A1 GLU 38 HB2 -0.01 -0.02 -0.00 -0.04 2.09 2.02 1nd3A1 GLU 38 HB3 -0.01 0.06 0.01 -0.04 1.99 2.00 1nd3A1 GLU 38 HG2 -0.01 0.04 0.02 -0.04 2.34 2.35 1nd3A1 GLU 38 HG3 -0.01 0.02 0.02 -0.04 2.34 2.32 1nd3A1 THR 39 H -0.01 0.31 -0.32 -0.55 8.28 7.71 1nd3A1 THR 39 HA -0.05 0.06 0.36 -0.75 4.39 4.01 1nd3A1 THR 39 HB 0.10 0.00 0.07 -0.04 4.32 4.46 1nd3A1 THR 39 HG23 0.05 -0.02 0.06 -0.04 1.22 1.27 1nd3A1 GLY 40 H -0.09 0.39 -0.41 -0.55 8.43 7.77 1nd3A1 GLY 40 HA2 -0.10 0.04 0.27 -0.51 4.01 3.70 1nd3A1 GLY 40 HA3 -0.22 0.12 0.59 -0.51 4.01 3.99 1nd3A1 HIS 41 H -0.11 0.02 -0.24 -0.55 8.41 7.53 1nd3A1 HIS 41 HA 0.00 0.19 0.83 -0.75 4.63 4.90 1nd3A1 HIS 41 HB2 0.00 -0.06 -0.09 -0.04 3.26 3.07 1nd3A1 HIS 41 HB3 0.00 0.05 -0.01 -0.04 3.20 3.20 1nd3A1 HIS 41 HD2 0.00 -0.07 -0.06 -0.04 6.97 6.79 1nd3A1 HIS 41 HE1 0.01 -0.02 -0.04 -0.04 7.75 7.66 1nd3A1 THR 42 H 0.09 0.15 0.09 -0.55 8.28 8.07 1nd3A1 THR 42 HA 0.03 0.07 0.60 -0.75 4.39 4.34 1nd3A1 THR 42 HB 0.03 -0.01 0.05 -0.04 4.32 4.34 1nd3A1 THR 42 HG23 0.01 0.07 -0.09 -0.04 1.22 1.18 1nd3A1 ASN 43 H 0.02 0.10 0.11 -0.55 8.53 8.22 1nd3A1 ASN 43 HA 0.02 0.02 0.38 -0.75 4.76 4.42 1nd3A1 ASN 43 HB2 0.01 -0.02 0.07 -0.04 2.88 2.90 1nd3A1 ASN 43 HB3 0.01 0.02 0.09 -0.04 2.79 2.86 1nd3A1 ASN 43 HD21 0.01 0.42 -0.14 -0.04 7.03 7.28 1nd3A1 ASN 43 HD22 0.01 -0.07 -0.17 -0.04 7.74 7.48 1nd3A1 LYS 44 H 0.01 0.11 0.14 -0.55 8.42 8.12 1nd3A1 LYS 44 HA 0.00 0.25 0.67 -0.75 4.32 4.49 1nd3A1 LYS 44 HB2 -0.00 -0.00 0.12 -0.04 1.87 1.95 1nd3A1 LYS 44 HB3 -0.00 -0.04 0.12 -0.04 1.79 1.82 1nd3A1 LYS 44 HG2 -0.01 -0.03 0.02 -0.04 1.46 1.40 1nd3A1 LYS 44 HG3 -0.00 -0.02 0.06 -0.04 1.46 1.46 1nd3A1 LYS 44 HD2 0.01 0.12 -0.26 -0.04 1.69 1.52 1nd3A1 LYS 44 HD3 0.00 0.01 -0.08 -0.04 1.68 1.57 1nd3A1 LYS 44 HE2 0.00 -0.04 -0.02 -0.04 2.99 2.89 1nd3A1 LYS 44 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1nd3A1 ILE 45 H 0.00 0.05 -0.57 -0.55 8.25 7.18 1nd3A1 ILE 45 HA 0.00 -0.01 0.33 -0.75 4.18 3.74 1nd3A1 ILE 45 HB 0.00 0.08 -0.10 -0.04 1.89 1.83 1nd3A1 ILE 45 HG12 -0.00 0.12 -0.20 -0.04 1.49 1.36 1nd3A1 ILE 45 HG13 0.00 -0.07 -0.05 -0.04 1.21 1.06 1nd3A1 ILE 45 HG23 0.00 0.01 -0.17 -0.04 0.93 0.72 1nd3A1 ILE 45 HD13 0.00 0.00 -0.31 -0.04 0.88 0.53 1nd3A1 GLN 46 H -0.00 0.07 0.18 -0.55 8.47 8.17 1nd3A1 GLN 46 HA -0.00 0.29 0.87 -0.75 4.36 4.76 1nd3A1 GLN 46 HB2 -0.00 -0.10 0.08 -0.04 2.15 2.09 1nd3A1 GLN 46 HB3 -0.00 0.00 0.14 -0.04 2.02 2.11 1nd3A1 GLN 46 HG2 -0.00 0.14 -0.11 -0.04 2.40 2.38 1nd3A1 GLN 46 HG3 -0.00 -0.02 0.00 -0.04 2.39 2.33 1nd3A1 GLN 46 HE21 -0.00 -0.03 -0.08 -0.04 6.97 6.82 1nd3A1 GLN 46 HE22 -0.00 0.11 -0.12 -0.04 7.69 7.64 1nd3A1 PRO 47 HA -0.01 0.06 0.42 -0.51 4.44 4.40 1nd3A1 PRO 47 HB2 -0.01 0.05 -0.02 -0.04 2.28 2.26 1nd3A1 PRO 47 HB3 -0.01 0.06 0.09 -0.04 2.02 2.12 1nd3A1 PRO 47 HG2 -0.00 -0.00 0.10 -0.04 2.03 2.08 1nd3A1 PRO 47 HG3 -0.01 0.09 0.07 -0.04 2.03 2.14 1nd3A1 PRO 47 HD2 -0.00 0.13 0.23 -0.04 3.68 3.99 1nd3A1 PRO 47 HD3 -0.01 0.19 0.16 -0.04 3.65 3.95 1nd3A1 GLU 48 H -0.01 0.11 -0.22 -0.55 8.60 7.94 1nd3A1 GLU 48 HA -0.02 0.10 0.40 -0.75 4.29 4.01 1nd3A1 GLU 48 HB2 -0.01 -0.04 -0.00 -0.04 2.09 2.00 1nd3A1 GLU 48 HB3 -0.02 0.04 0.01 -0.04 1.99 1.98 1nd3A1 GLU 48 HG2 -0.01 0.06 -0.04 -0.04 2.34 2.31 1nd3A1 GLU 48 HG3 -0.01 0.07 0.05 -0.04 2.34 2.41 1nd3A1 ASP 49 H -0.01 0.36 -0.40 -0.55 8.40 7.80 1nd3A1 ASP 49 HA -0.00 0.15 0.64 -0.75 4.63 4.66 1nd3A1 ASP 49 HB2 -0.00 0.11 0.06 -0.04 2.71 2.84 1nd3A1 ASP 49 HB3 0.00 -0.05 0.05 -0.04 2.70 2.66 1nd3A1 THR 50 H -0.01 0.24 -0.08 -0.55 8.28 7.88 1nd3A1 THR 50 HA -0.00 0.19 1.00 -0.75 4.39 4.83 1nd3A1 THR 50 HB -0.00 -0.02 0.02 -0.04 4.32 4.27 1nd3A1 THR 50 HG23 -0.00 -0.01 -0.13 -0.04 1.22 1.03 1nd3A1 ILE 51 H -0.01 0.42 0.10 -0.55 8.25 8.21 1nd3A1 ILE 51 HA -0.00 0.21 0.88 -0.75 4.18 4.51 1nd3A1 ILE 51 HB -0.01 -0.03 0.04 -0.04 1.89 1.85 1nd3A1 ILE 51 HG12 -0.01 0.00 -0.04 -0.04 1.49 1.40 1nd3A1 ILE 51 HG13 -0.01 -0.01 -0.57 -0.04 1.21 0.57 1nd3A1 ILE 51 HG23 -0.01 -0.01 -0.17 -0.04 0.93 0.71 1nd3A1 ILE 51 HD13 -0.01 0.00 -0.15 -0.04 0.88 0.69 1nd3A1 GLU 52 H -0.01 0.12 0.04 -0.55 8.60 8.21 1nd3A1 GLU 52 HA -0.04 0.13 0.51 -0.75 4.29 4.13 1nd3A1 GLU 52 HB2 -0.01 -0.06 0.15 -0.04 2.09 2.13 1nd3A1 GLU 52 HB3 -0.02 0.14 -0.02 -0.04 1.99 2.05 1nd3A1 GLU 52 HG2 0.00 0.06 -0.38 -0.04 2.34 1.98 1nd3A1 GLU 52 HG3 0.00 -0.04 -0.05 -0.04 2.34 2.21 1nd3A1 THR 53 H -0.06 0.16 0.17 -0.55 8.28 8.00 1nd3A1 THR 53 HA -0.02 0.14 0.76 -0.75 4.39 4.51 1nd3A1 THR 53 HB -0.01 0.05 0.03 -0.04 4.32 4.35 1nd3A1 THR 53 HG23 -0.02 0.00 -0.25 -0.04 1.22 0.91 1nd3A1 ARG 54 H -0.01 0.09 0.08 -0.55 8.46 8.07 1nd3A1 ARG 54 HA 0.01 0.14 0.72 -0.75 4.34 4.46 1nd3A1 ARG 54 HB2 0.02 -0.02 0.11 -0.04 1.90 1.98 1nd3A1 ARG 54 HB3 0.00 0.02 0.03 -0.04 1.80 1.81 1nd3A1 ARG 54 HG2 -0.01 -0.05 -0.05 -0.04 1.67 1.51 1nd3A1 ARG 54 HG3 -0.02 0.04 -0.62 -0.04 1.67 1.03 1nd3A1 ARG 54 HD2 -0.01 -0.02 -0.03 -0.04 3.22 3.12 1nd3A1 ARG 54 HD3 -0.03 -0.03 -0.08 -0.04 3.22 3.03 1nd3A1 TYR 55 H 0.13 0.12 0.12 -0.55 8.29 8.11 1nd3A1 TYR 55 HA -0.02 0.27 0.66 -0.75 4.56 4.72 1nd3A1 TYR 55 HB2 -0.01 -0.09 0.12 -0.04 3.06 3.04 1nd3A1 TYR 55 HB3 -0.01 -0.02 0.18 -0.04 2.98 3.09 1nd3A1 TYR 55 HD2 -0.01 0.10 0.07 -0.04 7.15 7.28 1nd3A1 TYR 55 HE2 -0.00 -0.00 -0.07 -0.04 6.85 6.73 1nd3A1 VAL 56 H -0.09 0.75 0.32 -0.55 8.24 8.67 1nd3A1 VAL 56 HA -0.33 0.15 0.89 -0.75 4.13 4.08 1nd3A1 VAL 56 HB -0.09 -0.07 0.07 -0.04 2.12 1.99 1nd3A1 VAL 56 HG13 -0.10 0.01 -0.15 -0.04 0.97 0.69 1nd3A1 VAL 56 HG23 -0.06 0.04 -0.31 -0.04 0.95 0.57 1nd3A1 GLN 57 H -0.30 0.19 0.09 -0.55 8.47 7.90 1nd3A1 GLN 57 HA -0.14 0.09 0.73 -0.75 4.36 4.28 1nd3A1 GLN 57 HB2 -0.27 -0.03 0.08 -0.04 2.15 1.89 1nd3A1 GLN 57 HB3 -0.11 0.01 0.17 -0.04 2.02 2.04 1nd3A1 GLN 57 HG2 -0.03 0.10 -0.08 -0.04 2.40 2.35 1nd3A1 GLN 57 HG3 0.00 -0.01 0.02 -0.04 2.39 2.37 1nd3A1 GLN 57 HE21 0.01 -0.02 -0.01 -0.04 6.97 6.91 1nd3A1 GLN 57 HE22 -0.01 0.04 -0.03 -0.04 7.69 7.65 1nd3A1 SER 58 H -0.04 0.15 0.16 -0.55 8.46 8.18 1nd3A1 SER 58 HA -0.04 -0.03 0.47 -0.75 4.49 4.14 1nd3A1 SER 58 HB2 -0.01 0.13 -0.12 -0.04 3.95 3.91 1nd3A1 SER 58 HB3 -0.02 -0.07 -0.04 -0.04 3.93 3.75 1nd3A1 SER 59 H -0.03 0.01 0.24 -0.55 8.46 8.13 1nd3A1 SER 59 HA -0.02 0.24 0.91 -0.75 4.49 4.87 1nd3A1 SER 59 HB2 -0.02 -0.04 0.06 -0.04 3.95 3.90 1nd3A1 SER 59 HB3 -0.02 0.01 0.10 -0.04 3.93 3.98 1nd3A1 GLN 60 H -0.02 -0.10 0.12 -0.55 8.47 7.93 1nd3A1 GLN 60 HA -0.02 0.07 0.44 -0.75 4.36 4.09 1nd3A1 GLN 60 HB2 -0.01 -0.02 0.01 -0.04 2.15 2.09 1nd3A1 GLN 60 HB3 -0.01 0.08 0.08 -0.04 2.02 2.12 1nd3A1 GLN 60 HG2 -0.02 0.05 0.04 -0.04 2.40 2.43 1nd3A1 GLN 60 HG3 -0.02 0.04 0.08 -0.04 2.39 2.45 1nd3A1 GLN 60 HE21 -0.03 -0.02 0.05 -0.04 6.97 6.93 1nd3A1 GLN 60 HE22 -0.02 0.08 0.02 -0.04 7.69 7.73 1nd3A1 THR 61 H -0.01 0.20 0.29 -0.55 8.28 8.21 1nd3A1 THR 61 HA -0.01 0.28 0.99 -0.75 4.39 4.89 1nd3A1 THR 61 HB -0.01 -0.23 0.11 -0.04 4.32 4.14 1nd3A1 THR 61 HG23 -0.01 0.06 -0.07 -0.04 1.22 1.15 1nd3A1 LEU 62 H -0.01 0.76 0.29 -0.55 8.37 8.86 1nd3A1 LEU 62 HA -0.01 0.20 0.80 -0.75 4.35 4.58 1nd3A1 LEU 62 HB2 -0.01 0.00 0.01 -0.04 1.64 1.60 1nd3A1 LEU 62 HB3 -0.02 -0.01 0.08 -0.04 1.64 1.65 1nd3A1 LEU 62 HG -0.01 0.03 -0.25 -0.04 1.64 1.36 1nd3A1 LEU 62 HD13 -0.01 0.01 -0.11 -0.04 0.93 0.77 1nd3A1 LEU 62 HD23 -0.02 0.02 -0.12 -0.04 0.89 0.73 1nd3A1 ASP 63 H -0.01 0.15 -0.10 -0.55 8.40 7.89 1nd3A1 ASP 63 HA -0.01 0.02 0.36 -0.75 4.63 4.25 1nd3A1 ASP 63 HB2 -0.01 0.10 0.09 -0.04 2.71 2.85 1nd3A1 ASP 63 HB3 -0.01 0.06 0.01 -0.04 2.70 2.72 1nd3A1 GLU 64 H -0.01 0.16 -0.20 -0.55 8.60 8.01 1nd3A1 GLU 64 HA 0.00 0.08 0.39 -0.75 4.29 4.02 1nd3A1 GLU 64 HB2 -0.00 -0.00 0.08 -0.04 2.09 2.12 1nd3A1 GLU 64 HB3 0.00 0.03 -0.00 -0.04 1.99 1.98 1nd3A1 GLU 64 HG2 0.02 0.03 -0.02 -0.04 2.34 2.34 1nd3A1 GLU 64 HG3 0.01 0.01 0.07 -0.04 2.34 2.40 1nd3A1 MET 65 H -0.01 0.38 -0.46 -0.55 8.47 7.84 1nd3A1 MET 65 HA 0.01 0.17 0.68 -0.75 4.52 4.62 1nd3A1 MET 65 HB2 -0.02 0.09 0.09 -0.04 2.15 2.27 1nd3A1 MET 65 HB3 -0.04 -0.03 0.12 -0.04 2.03 2.04 1nd3A1 MET 65 HG2 -0.02 0.04 -0.02 -0.04 2.63 2.59 1nd3A1 MET 65 HG3 -0.01 -0.07 -0.08 -0.04 2.56 2.35 1nd3A1 MET 65 HE3 -0.05 0.00 -0.00 -0.04 2.10 2.01 1nd3A1 SER 66 H -0.00 0.40 -0.23 -0.55 8.46 8.08 1nd3A1 SER 66 HA -0.02 0.07 0.46 -0.75 4.49 4.25 1nd3A1 SER 66 HB2 -0.03 -0.11 0.15 -0.04 3.95 3.92 1nd3A1 SER 66 HB3 -0.02 0.08 0.17 -0.04 3.93 4.12 1nd3A1 VAL 67 H -0.05 0.16 0.18 -0.55 8.24 7.97 1nd3A1 VAL 67 HA 0.03 0.16 0.38 -0.75 4.13 3.95 1nd3A1 VAL 67 HB -0.14 -0.02 0.09 -0.04 2.12 2.01 1nd3A1 VAL 67 HG13 -0.28 -0.00 -0.23 -0.04 0.97 0.42 1nd3A1 VAL 67 HG23 -0.17 0.03 0.05 -0.04 0.95 0.82 1nd3A1 GLU 68 H -0.04 0.06 -0.16 -0.55 8.60 7.92 1nd3A1 GLU 68 HA -0.05 0.03 0.30 -0.75 4.29 3.82 1nd3A1 GLU 68 HB2 -0.02 0.01 0.11 -0.04 2.09 2.14 1nd3A1 GLU 68 HB3 -0.01 0.00 0.04 -0.04 1.99 1.97 1nd3A1 GLU 68 HG2 0.01 0.02 -0.00 -0.04 2.34 2.32 1nd3A1 GLU 68 HG3 -0.02 0.11 -0.12 -0.04 2.34 2.27 1nd3A1 SER 69 H 0.00 0.07 -0.38 -0.55 8.46 7.61 1nd3A1 SER 69 HA -0.02 0.08 0.48 -0.75 4.49 4.29 1nd3A1 SER 69 HB2 0.00 -0.09 0.05 -0.04 3.95 3.87 1nd3A1 SER 69 HB3 0.03 0.09 0.02 -0.04 3.93 4.02 1nd3A1 PHE 70 H 0.14 0.47 -0.15 -0.55 8.34 8.25 1nd3A1 PHE 70 HA -0.05 0.06 0.39 -0.75 4.62 4.27 1nd3A1 PHE 70 HB2 -0.01 0.09 0.00 -0.04 3.15 3.18 1nd3A1 PHE 70 HB3 -0.04 -0.02 0.07 -0.04 3.06 3.03 1nd3A1 PHE 70 HD2 0.05 -0.01 -0.06 -0.04 7.28 7.22 1nd3A1 PHE 70 HE2 0.02 0.06 -0.00 -0.04 7.38 7.42 1nd3A1 PHE 70 HZ -0.02 -0.01 0.00 -0.04 7.32 7.25 1nd3A1 LEU 71 H -0.06 0.48 -0.20 -0.55 8.37 8.04 1nd3A1 LEU 71 HA -0.48 0.18 0.83 -0.75 4.35 4.14 1nd3A1 LEU 71 HB2 -0.25 0.02 -0.04 -0.04 1.64 1.34 1nd3A1 LEU 71 HB3 -0.64 -0.08 0.10 -0.04 1.64 0.97 1nd3A1 LEU 71 HG -0.02 0.00 -0.12 -0.04 1.64 1.46 1nd3A1 LEU 71 HD13 -0.29 -0.02 -0.12 -0.04 0.93 0.46 1nd3A1 LEU 71 HD23 -0.71 0.05 -0.24 -0.04 0.89 -0.05 1nd3A1 GLY 72 H -0.11 0.22 -0.51 -0.55 8.43 7.48 1nd3A1 GLY 72 HA2 -0.11 0.18 0.66 -0.51 4.01 4.23 1nd3A1 GLY 72 HA3 -0.08 0.09 0.47 -0.51 4.01 3.98 1nd3A1 ARG 73 H -0.12 0.31 -0.39 -0.55 8.46 7.71 1nd3A1 ARG 73 HA -0.07 0.09 0.88 -0.75 4.34 4.49 1nd3A1 ARG 73 HB2 -0.10 0.02 -0.02 -0.04 1.90 1.76 1nd3A1 ARG 73 HB3 -0.06 -0.01 -0.03 -0.04 1.80 1.66 1nd3A1 ARG 73 HG2 -0.06 -0.04 -0.05 -0.04 1.67 1.49 1nd3A1 ARG 73 HG3 -0.08 0.01 -0.59 -0.04 1.67 0.97 1nd3A1 ARG 73 HD2 -0.11 0.03 -0.05 -0.04 3.22 3.05 1nd3A1 ARG 73 HD3 -0.06 -0.08 -0.04 -0.04 3.22 3.00 1nd3A1 SER 74 H -0.06 0.09 0.08 -0.55 8.46 8.02 1nd3A1 SER 74 HA 0.00 0.38 0.44 -0.75 4.49 4.56 1nd3A1 SER 74 HB2 -0.07 -0.04 0.08 -0.04 3.95 3.88 1nd3A1 SER 74 HB3 0.02 -0.04 -0.16 -0.04 3.93 3.70 1nd3A1 GLY 75 H 0.09 0.57 0.46 -0.55 8.43 9.00 1nd3A1 GLY 75 HA2 0.11 0.13 0.90 -0.51 4.01 4.64 1nd3A1 GLY 75 HA3 0.04 0.03 0.33 -0.51 4.01 3.90 1nd3A1 CYS 76 H -0.04 0.10 0.16 -0.55 8.50 8.17 1nd3A1 CYS 76 HA -0.82 0.25 0.65 -0.75 4.58 3.91 1nd3A1 CYS 76 HB2 -0.41 0.02 0.09 -0.04 2.97 2.63 1nd3A1 CYS 76 HB3 -0.21 -0.05 0.10 -0.04 2.97 2.76 1nd3A1 ILE 77 H -0.32 0.63 0.45 -0.55 8.25 8.46 1nd3A1 ILE 77 HA -0.09 0.13 0.97 -0.75 4.18 4.43 1nd3A1 ILE 77 HB 0.04 -0.01 0.17 -0.04 1.89 2.05 1nd3A1 ILE 77 HG12 -0.08 0.13 -0.14 -0.04 1.49 1.36 1nd3A1 ILE 77 HG13 -0.07 -0.02 -0.27 -0.04 1.21 0.81 1nd3A1 ILE 77 HG23 -0.04 0.03 -0.14 -0.04 0.93 0.73 1nd3A1 ILE 77 HD13 0.16 0.00 -0.15 -0.04 0.88 0.86 1nd3A1 HIS 78 H -0.32 0.23 0.27 -0.55 8.41 8.04 1nd3A1 HIS 78 HA -0.46 0.08 0.47 -0.75 4.63 3.97 1nd3A1 HIS 78 HB2 -1.40 0.22 -0.15 -0.04 3.26 1.89 1nd3A1 HIS 78 HB3 -0.89 -0.06 -0.09 -0.04 3.20 2.12 1nd3A1 HIS 78 HD2 -0.65 -0.01 -0.17 -0.04 6.97 6.10 1nd3A1 HIS 78 HE1 -0.52 0.04 -0.04 -0.04 7.75 7.18 1nd3A1 GLU 79 H -0.93 0.24 0.04 -0.55 8.60 7.41 1nd3A1 GLU 79 HA -0.44 0.20 0.87 -0.75 4.29 4.17 1nd3A1 GLU 79 HB2 -0.30 -0.01 0.12 -0.04 2.09 1.86 1nd3A1 GLU 79 HB3 -0.24 0.05 -0.04 -0.04 1.99 1.71 1nd3A1 GLU 79 HG2 -0.25 0.06 -0.09 -0.04 2.34 2.02 1nd3A1 GLU 79 HG3 -0.28 -0.12 -0.39 -0.04 2.34 1.50 1nd3A1 SER 80 H -0.43 0.73 0.19 -0.55 8.46 8.40 1nd3A1 SER 80 HA -0.30 0.08 0.65 -0.75 4.49 4.17 1nd3A1 SER 80 HB2 0.01 -0.01 -0.01 -0.04 3.95 3.89 1nd3A1 SER 80 HB3 -0.04 0.01 0.11 -0.04 3.93 3.96 1nd3A1 VAL 81 H -0.07 0.20 0.18 -0.55 8.24 8.00 1nd3A1 VAL 81 HA -0.05 0.30 1.17 -0.75 4.13 4.81 1nd3A1 VAL 81 HB -0.05 -0.01 0.09 -0.04 2.12 2.11 1nd3A1 VAL 81 HG13 -0.03 -0.02 -0.24 -0.04 0.97 0.64 1nd3A1 VAL 81 HG23 -0.09 0.03 -0.20 -0.04 0.95 0.64 1nd3A1 LEU 82 H -0.01 0.65 0.15 -0.55 8.37 8.62 1nd3A1 LEU 82 HA -0.03 0.23 0.81 -0.75 4.35 4.61 1nd3A1 LEU 82 HB2 0.01 -0.05 0.19 -0.04 1.64 1.75 1nd3A1 LEU 82 HB3 -0.03 0.03 0.05 -0.04 1.64 1.65 1nd3A1 LEU 82 HG 0.02 -0.06 -0.39 -0.04 1.64 1.17 1nd3A1 LEU 82 HD13 -0.00 -0.01 -0.25 -0.04 0.93 0.62 1nd3A1 LEU 82 HD23 -0.02 0.03 -0.28 -0.04 0.89 0.59 1nd3A1 ASP 83 H -0.02 0.26 0.03 -0.55 8.40 8.12 1nd3A1 ASP 83 HA 0.01 0.14 1.05 -0.75 4.63 5.07 1nd3A1 ASP 83 HB2 -0.01 -0.02 -0.07 -0.04 2.71 2.57 1nd3A1 ASP 83 HB3 -0.01 -0.01 0.12 -0.04 2.70 2.76 1nd3A1 ILE 84 H 0.03 0.60 0.26 -0.55 8.25 8.59 1nd3A1 ILE 84 HA 0.03 -0.01 0.55 -0.75 4.18 3.99 1nd3A1 ILE 84 HB 0.10 -0.07 0.25 -0.04 1.89 2.14 1nd3A1 ILE 84 HG12 0.07 0.23 0.11 -0.04 1.49 1.85 1nd3A1 ILE 84 HG13 0.24 -0.04 0.04 -0.04 1.21 1.42 1nd3A1 ILE 84 HG23 0.20 -0.01 -0.20 -0.04 0.93 0.88 1nd3A1 ILE 84 HD13 -0.11 0.00 -0.25 -0.04 0.88 0.48 1nd3A1 VAL 85 H 0.03 0.04 0.21 -0.55 8.24 7.97 1nd3A1 VAL 85 HA 0.03 0.26 0.94 -0.75 4.13 4.61 1nd3A1 VAL 85 HB 0.02 -0.09 0.15 -0.04 2.12 2.15 1nd3A1 VAL 85 HG13 0.02 0.01 -0.11 -0.04 0.97 0.84 1nd3A1 VAL 85 HG23 0.01 0.06 -0.16 -0.04 0.95 0.82 1nd3A1 ASP 86 H 0.04 -0.11 0.20 -0.55 8.40 7.98 1nd3A1 ASP 86 HA 0.05 0.22 0.66 -0.75 4.63 4.80 1nd3A1 ASP 86 HB2 0.03 0.01 0.14 -0.04 2.71 2.85 1nd3A1 ASP 86 HB3 0.03 0.13 -0.12 -0.04 2.70 2.70 1nd3A1 ASN 87 H 0.06 -0.01 0.10 -0.55 8.53 8.13 1nd3A1 ASN 87 HA 0.08 0.20 0.78 -0.75 4.76 5.07 1nd3A1 ASN 87 HB2 0.05 0.14 -0.12 -0.04 2.88 2.91 1nd3A1 ASN 87 HB3 0.04 -0.01 0.18 -0.04 2.79 2.96 1nd3A1 ASN 87 HD21 0.06 0.03 0.02 -0.04 7.03 7.10 1nd3A1 ASN 87 HD22 0.05 0.07 0.02 -0.04 7.74 7.84 1nd3A1 TYR 88 H 0.20 0.26 0.06 -0.55 8.29 8.27 1nd3A1 TYR 88 HA 0.04 0.09 0.36 -0.75 4.56 4.30 1nd3A1 TYR 88 HB2 0.03 0.06 0.11 -0.04 3.06 3.21 1nd3A1 TYR 88 HB3 0.03 -0.01 0.10 -0.04 2.98 3.06 1nd3A1 TYR 88 HD2 0.02 -0.03 -0.06 -0.04 7.15 7.03 1nd3A1 TYR 88 HE2 -0.00 0.09 -0.04 -0.04 6.85 6.86 1nd3A1 ASN 89 H 0.16 0.10 -0.04 -0.55 8.53 8.21 1nd3A1 ASN 89 HA 0.10 0.11 0.38 -0.75 4.76 4.59 1nd3A1 ASN 89 HB2 0.10 -0.02 0.07 -0.04 2.88 3.00 1nd3A1 ASN 89 HB3 0.11 0.03 0.03 -0.04 2.79 2.91 1nd3A1 ASN 89 HD21 0.07 0.04 0.02 -0.04 7.03 7.12 1nd3A1 ASN 89 HD22 0.07 0.03 0.03 -0.04 7.74 7.83 1nd3A1 ASP 90 H 0.08 0.05 -0.36 -0.55 8.40 7.63 1nd3A1 ASP 90 HA 0.22 0.20 0.78 -0.75 4.63 5.08 1nd3A1 ASP 90 HB2 0.04 -0.01 0.09 -0.04 2.71 2.78 1nd3A1 ASP 90 HB3 0.03 0.06 0.08 -0.04 2.70 2.82 1nd3A1 GLN 91 H -0.01 0.35 0.06 -0.55 8.47 8.32 1nd3A1 GLN 91 HA -0.10 0.27 0.92 -0.75 4.36 4.69 1nd3A1 GLN 91 HB2 -0.03 -0.03 0.13 -0.04 2.15 2.18 1nd3A1 GLN 91 HB3 -0.04 0.11 0.07 -0.04 2.02 2.12 1nd3A1 GLN 91 HG2 -0.02 0.10 0.13 -0.04 2.40 2.57 1nd3A1 GLN 91 HG3 -0.02 -0.01 -0.10 -0.04 2.39 2.22 1nd3A1 GLN 91 HE21 0.03 -0.10 0.08 -0.04 6.97 6.93 1nd3A1 GLN 91 HE22 0.01 0.13 0.04 -0.04 7.69 7.83 1nd3A1 SER 92 H -0.10 0.36 -0.10 -0.55 8.46 8.07 1nd3A1 SER 92 HA -0.20 0.11 0.69 -0.75 4.49 4.33 1nd3A1 SER 92 HB2 -0.46 -0.02 0.24 -0.04 3.95 3.67 1nd3A1 SER 92 HB3 -1.24 -0.10 0.10 -0.04 3.93 2.65 1nd3A1 PHE 93 H -0.04 0.29 -0.34 -0.55 8.34 7.70 1nd3A1 PHE 93 HA -0.02 0.16 0.73 -0.75 4.62 4.73 1nd3A1 PHE 93 HB2 0.22 0.14 0.14 -0.04 3.15 3.61 1nd3A1 PHE 93 HB3 -0.07 -0.04 -0.18 -0.04 3.06 2.72 1nd3A1 PHE 93 HD2 0.18 -0.01 -0.21 -0.04 7.28 7.21 1nd3A1 PHE 93 HE2 0.09 0.11 -0.10 -0.04 7.38 7.44 1nd3A1 PHE 93 HZ 0.09 0.15 -0.34 -0.04 7.32 7.18 1nd3A1 THR 94 H 0.28 0.64 0.38 -0.55 8.28 9.03 1nd3A1 THR 94 HA -0.17 0.11 0.59 -0.75 4.39 4.16 1nd3A1 THR 94 HB -0.06 0.14 -0.15 -0.04 4.32 4.21 1nd3A1 THR 94 HG23 0.10 -0.02 -0.21 -0.04 1.22 1.06 1nd3A1 LYS 95 H 0.09 0.26 0.27 -0.55 8.42 8.48 1nd3A1 LYS 95 HA 0.20 0.32 0.95 -0.75 4.32 5.03 1nd3A1 LYS 95 HB2 0.08 -0.03 -0.01 -0.04 1.87 1.87 1nd3A1 LYS 95 HB3 0.12 0.07 -0.17 -0.04 1.79 1.76 1nd3A1 LYS 95 HG2 0.06 -0.04 0.03 -0.04 1.46 1.47 1nd3A1 LYS 95 HG3 0.07 -0.03 -0.24 -0.04 1.46 1.22 1nd3A1 LYS 95 HD2 0.02 -0.01 -0.10 -0.04 1.69 1.55 1nd3A1 LYS 95 HD3 0.06 0.08 -0.09 -0.04 1.68 1.68 1nd3A1 LYS 95 HE2 0.03 -0.00 -0.02 -0.04 2.99 2.95 1nd3A1 LYS 95 HE3 0.02 -0.03 -0.06 -0.04 2.99 2.88 1nd3A1 TRP 96 H 0.21 0.40 0.25 -0.55 7.97 8.29 1nd3A1 TRP 96 HA -0.04 0.12 0.84 -0.75 4.62 4.79 1nd3A1 TRP 96 HB2 -0.07 0.04 -0.13 -0.04 3.23 3.02 1nd3A1 TRP 96 HB3 -0.13 0.01 0.08 -0.04 3.23 3.15 1nd3A1 TRP 96 HD1 -0.13 -0.01 0.07 -0.04 7.22 7.11 1nd3A1 TRP 96 HE1 -0.16 -0.03 -0.00 -0.04 10.20 9.97 1nd3A1 TRP 96 HE3 -0.19 -0.01 -0.10 -0.04 7.59 7.25 1nd3A1 TRP 96 HZ2 -0.16 0.05 0.09 -0.04 7.44 7.37 1nd3A1 TRP 96 HZ3 -0.10 0.02 -0.10 -0.04 7.13 6.90 1nd3A1 TRP 96 HH2 -0.13 0.13 0.01 -0.04 7.19 7.16 1nd3A1 ASN 97 H -0.23 0.17 0.11 -0.55 8.53 8.04 1nd3A1 ASN 97 HA -0.33 0.15 0.68 -0.75 4.76 4.52 1nd3A1 ASN 97 HB2 -0.15 -0.04 0.13 -0.04 2.88 2.78 1nd3A1 ASN 97 HB3 -0.25 -0.02 0.20 -0.04 2.79 2.67 1nd3A1 ASN 97 HD21 -0.12 -0.03 -0.01 -0.04 7.03 6.84 1nd3A1 ASN 97 HD22 -0.12 -0.04 -0.02 -0.04 7.74 7.51 1nd3A1 ILE 98 H -0.60 0.37 0.29 -0.55 8.25 7.76 1nd3A1 ILE 98 HA -2.42 -0.04 0.30 -0.75 4.18 1.27 1nd3A1 ILE 98 HB -0.32 0.03 -0.11 -0.04 1.89 1.45 1nd3A1 ILE 98 HG12 -0.28 -0.05 -0.09 -0.04 1.49 1.03 1nd3A1 ILE 98 HG13 -0.37 0.02 0.00 -0.04 1.21 0.82 1nd3A1 ILE 98 HG23 -0.28 -0.01 -0.20 -0.04 0.93 0.40 1nd3A1 ILE 98 HD13 0.05 0.02 -0.34 -0.04 0.88 0.57 1nd3A1 ASN 99 H -0.65 0.31 0.24 -0.55 8.53 7.88 1nd3A1 ASN 99 HA -0.21 0.12 0.41 -0.75 4.76 4.33 1nd3A1 ASN 99 HB2 -0.21 -0.07 0.18 -0.04 2.88 2.74 1nd3A1 ASN 99 HB3 -0.16 0.31 -0.10 -0.04 2.79 2.80 1nd3A1 ASN 99 HD21 0.09 -0.06 -0.02 -0.04 7.03 7.01 1nd3A1 ASN 99 HD22 -0.22 0.32 -0.10 -0.04 7.74 7.69 1nd3A1 LEU 100 H -0.20 0.22 0.10 -0.55 8.37 7.95 1nd3A1 LEU 100 HA -0.09 0.22 0.91 -0.75 4.35 4.64 1nd3A1 LEU 100 HB2 -0.29 0.04 0.09 -0.04 1.64 1.43 1nd3A1 LEU 100 HB3 -0.30 0.03 0.17 -0.04 1.64 1.50 1nd3A1 LEU 100 HG -0.33 -0.05 -0.20 -0.04 1.64 1.02 1nd3A1 LEU 100 HD13 -0.69 0.02 -0.08 -0.04 0.93 0.14 1nd3A1 LEU 100 HD23 -0.41 0.03 -0.09 -0.04 0.89 0.38 1nd3A1 GLN 101 H -0.14 0.09 -0.20 -0.55 8.47 7.67 1nd3A1 GLN 101 HA -0.25 0.30 0.88 -0.75 4.36 4.53 1nd3A1 GLN 101 HB2 -0.31 0.03 0.04 -0.04 2.15 1.87 1nd3A1 GLN 101 HB3 -0.31 0.01 0.16 -0.04 2.02 1.84 1nd3A1 GLN 101 HG2 -0.36 -0.14 -0.07 -0.04 2.40 1.79 1nd3A1 GLN 101 HG3 -0.97 0.02 0.06 -0.04 2.39 1.46 1nd3A1 GLN 101 HE21 -0.23 0.16 0.01 -0.04 6.97 6.87 1nd3A1 GLN 101 HE22 -0.23 -0.05 -0.14 -0.04 7.69 7.23 1nd3A1 GLU 102 H -0.01 0.13 -0.05 -0.55 8.60 8.12 1nd3A1 GLU 102 HA -0.04 0.16 0.53 -0.75 4.29 4.19 1nd3A1 GLU 102 HB2 0.08 0.18 0.06 -0.04 2.09 2.36 1nd3A1 GLU 102 HB3 0.03 -0.01 0.04 -0.04 1.99 2.02 1nd3A1 GLU 102 HG2 0.08 0.00 -0.02 -0.04 2.34 2.37 1nd3A1 GLU 102 HG3 0.11 -0.13 -0.01 -0.04 2.34 2.28 1nd3A1 MET 103 H -0.06 0.16 -0.24 -0.55 8.47 7.77 1nd3A1 MET 103 HA -0.04 0.17 0.91 -0.75 4.52 4.81 1nd3A1 MET 103 HB2 -0.06 0.06 0.17 -0.04 2.15 2.28 1nd3A1 MET 103 HB3 -0.05 -0.06 0.02 -0.04 2.03 1.89 1nd3A1 MET 103 HG2 -0.07 0.01 -0.37 -0.04 2.63 2.16 1nd3A1 MET 103 HG3 -0.13 0.01 -0.54 -0.04 2.56 1.86 1nd3A1 MET 103 HE3 -0.18 -0.03 -0.25 -0.04 2.10 1.60 1nd3A1 ALA 104 H 0.02 0.22 0.07 -0.55 8.40 8.16 1nd3A1 ALA 104 HA 0.10 0.10 0.31 -0.75 4.34 4.09 1nd3A1 ALA 104 HB3 0.16 0.03 0.08 -0.04 1.41 1.63 1nd3A1 GLN 105 H 0.02 0.07 -0.13 -0.55 8.47 7.89 1nd3A1 GLN 105 HA 0.04 0.11 0.35 -0.75 4.36 4.10 1nd3A1 GLN 105 HB2 -0.00 -0.04 0.10 -0.04 2.15 2.17 1nd3A1 GLN 105 HB3 -0.00 0.08 0.01 -0.04 2.02 2.07 1nd3A1 GLN 105 HG2 0.02 0.03 0.03 -0.04 2.40 2.43 1nd3A1 GLN 105 HG3 0.01 -0.06 0.06 -0.04 2.39 2.36 1nd3A1 GLN 105 HE21 -0.00 0.02 0.00 -0.04 6.97 6.94 1nd3A1 GLN 105 HE22 0.00 0.01 -0.00 -0.04 7.69 7.66 1nd3A1 ILE 106 H 0.02 0.14 -0.08 -0.55 8.25 7.77 1nd3A1 ILE 106 HA 0.02 0.17 0.62 -0.75 4.18 4.24 1nd3A1 ILE 106 HB 0.20 0.05 0.10 -0.04 1.89 2.20 1nd3A1 ILE 106 HG12 0.00 0.01 0.03 -0.04 1.49 1.49 1nd3A1 ILE 106 HG13 0.08 0.10 -0.44 -0.04 1.21 0.90 1nd3A1 ILE 106 HG23 0.02 0.01 -0.00 -0.04 0.93 0.92 1nd3A1 ILE 106 HD13 -0.01 -0.01 -0.06 -0.04 0.88 0.76 1nd3A1 ARG 107 H 0.02 0.32 -0.13 -0.55 8.46 8.12 1nd3A1 ARG 107 HA 0.05 0.06 0.44 -0.75 4.34 4.13 1nd3A1 ARG 107 HB2 -0.17 0.06 0.11 -0.04 1.90 1.86 1nd3A1 ARG 107 HB3 -0.15 -0.00 0.08 -0.04 1.80 1.69 1nd3A1 ARG 107 HG2 -0.32 0.01 -0.25 -0.04 1.67 1.07 1nd3A1 ARG 107 HG3 -0.22 -0.03 0.06 -0.04 1.67 1.44 1nd3A1 ARG 107 HD2 -0.45 -0.09 0.12 -0.04 3.22 2.76 1nd3A1 ARG 107 HD3 -1.16 -0.01 -0.06 -0.04 3.22 1.94 1nd3A1 ARG 108 H 0.16 0.57 -0.13 -0.55 8.46 8.51 1nd3A1 ARG 108 HA 0.29 0.01 0.37 -0.75 4.34 4.27 1nd3A1 ARG 108 HB2 0.25 0.01 0.12 -0.04 1.90 2.23 1nd3A1 ARG 108 HB3 0.12 0.09 0.07 -0.04 1.80 2.04 1nd3A1 ARG 108 HG2 0.10 0.02 -0.12 -0.04 1.67 1.63 1nd3A1 ARG 108 HG3 0.12 -0.14 0.10 -0.04 1.67 1.71 1nd3A1 ARG 108 HD2 0.02 -0.03 -0.01 -0.04 3.22 3.16 1nd3A1 ARG 108 HD3 0.05 -0.02 -0.03 -0.04 3.22 3.18 1nd3A1 LYS 109 H 0.07 0.25 -0.29 -0.55 8.42 7.90 1nd3A1 LYS 109 HA 0.16 0.04 0.41 -0.75 4.32 4.17 1nd3A1 LYS 109 HB2 -0.21 0.07 0.19 -0.04 1.87 1.88 1nd3A1 LYS 109 HB3 -0.50 -0.01 -0.01 -0.04 1.79 1.23 1nd3A1 LYS 109 HG2 -0.07 -0.06 0.03 -0.04 1.46 1.31 1nd3A1 LYS 109 HG3 -0.12 0.19 0.14 -0.04 1.46 1.63 1nd3A1 LYS 109 HD2 -1.41 0.04 0.03 -0.04 1.69 0.31 1nd3A1 LYS 109 HD3 -0.36 -0.07 0.03 -0.04 1.68 1.23 1nd3A1 LYS 109 HE2 -0.22 -0.08 0.00 -0.04 2.99 2.64 1nd3A1 LYS 109 HE3 -0.46 -0.02 0.08 -0.04 2.99 2.55 1nd3A1 PHE 110 H 0.24 0.49 -0.03 -0.55 8.34 8.49 1nd3A1 PHE 110 HA 0.30 0.00 0.39 -0.75 4.62 4.56 1nd3A1 PHE 110 HB2 0.05 0.11 0.13 -0.04 3.15 3.40 1nd3A1 PHE 110 HB3 0.16 -0.06 -0.04 -0.04 3.06 3.09 1nd3A1 PHE 110 HD2 0.07 0.14 -0.01 -0.04 7.28 7.44 1nd3A1 PHE 110 HE2 -0.53 -0.03 -0.05 -0.04 7.38 6.72 1nd3A1 PHE 110 HZ -0.30 -0.02 -0.04 -0.04 7.32 6.92 1nd3A1 GLU 111 H 0.26 0.47 -0.33 -0.55 8.60 8.46 1nd3A1 GLU 111 HA 0.37 0.13 0.52 -0.75 4.29 4.55 1nd3A1 GLU 111 HB2 0.28 0.03 0.11 -0.04 2.09 2.48 1nd3A1 GLU 111 HB3 0.52 -0.07 0.18 -0.04 1.99 2.58 1nd3A1 GLU 111 HG2 -0.12 -0.01 0.02 -0.04 2.34 2.19 1nd3A1 GLU 111 HG3 0.08 0.25 0.10 -0.04 2.34 2.72 1nd3A1 MET 112 H 0.16 0.36 -0.84 -0.55 8.47 7.60 1nd3A1 MET 112 HA -0.09 0.18 0.67 -0.75 4.52 4.53 1nd3A1 MET 112 HB2 -0.28 0.18 0.10 -0.04 2.15 2.12 1nd3A1 MET 112 HB3 -0.51 -0.12 0.17 -0.04 2.03 1.53 1nd3A1 MET 112 HG2 -0.04 -0.02 -0.04 -0.04 2.63 2.49 1nd3A1 MET 112 HG3 0.07 0.29 0.03 -0.04 2.56 2.91 1nd3A1 MET 112 HE3 -0.15 0.00 0.04 -0.04 2.10 1.96 1nd3A1 PHE 113 H 0.26 0.38 -0.21 -0.55 8.34 8.22 1nd3A1 PHE 113 HA 0.12 0.12 0.64 -0.75 4.62 4.74 1nd3A1 PHE 113 HB2 0.24 0.07 -0.05 -0.04 3.15 3.38 1nd3A1 PHE 113 HB3 0.21 -0.02 0.05 -0.04 3.06 3.26 1nd3A1 PHE 113 HD2 0.12 0.05 -0.14 -0.04 7.28 7.27 1nd3A1 PHE 113 HE2 0.09 0.00 -0.08 -0.04 7.38 7.34 1nd3A1 PHE 113 HZ -0.10 -0.03 -0.06 -0.04 7.32 7.09 1nd3A1 THR 114 H 0.26 0.60 0.32 -0.55 8.28 8.91 1nd3A1 THR 114 HA 0.21 0.07 0.68 -0.75 4.39 4.59 1nd3A1 THR 114 HB -0.19 -0.01 0.15 -0.04 4.32 4.22 1nd3A1 THR 114 HG23 -0.68 -0.05 -0.03 -0.04 1.22 0.42 1nd3A1 TYR 115 H 0.37 0.35 0.26 -0.55 8.29 8.71 1nd3A1 TYR 115 HA 0.23 0.31 0.99 -0.75 4.56 5.33 1nd3A1 TYR 115 HB2 0.24 -0.10 -0.01 -0.04 3.06 3.15 1nd3A1 TYR 115 HB3 -0.05 0.02 0.00 -0.04 2.98 2.92 1nd3A1 TYR 115 HD2 -0.10 0.02 -0.07 -0.04 7.15 6.96 1nd3A1 TYR 115 HE2 0.02 -0.01 -0.04 -0.04 6.85 6.79 1nd3A1 ALA 116 H 0.43 0.47 0.26 -0.55 8.40 9.01 1nd3A1 ALA 116 HA 0.45 0.25 0.90 -0.75 4.34 5.19 1nd3A1 ALA 116 HB3 0.56 0.02 -0.06 -0.04 1.41 1.89 1nd3A1 ARG 117 H 0.25 0.73 0.38 -0.55 8.46 9.27 1nd3A1 ARG 117 HA -0.57 0.04 0.98 -0.75 4.34 4.03 1nd3A1 ARG 117 HB2 -0.11 0.02 0.07 -0.04 1.90 1.83 1nd3A1 ARG 117 HB3 0.06 -0.04 0.20 -0.04 1.80 1.98 1nd3A1 ARG 117 HG2 -0.60 0.00 -0.12 -0.04 1.67 0.92 1nd3A1 ARG 117 HG3 -2.05 0.02 0.08 -0.04 1.67 -0.32 1nd3A1 ARG 117 HD2 -0.25 0.19 0.09 -0.04 3.22 3.21 1nd3A1 ARG 117 HD3 -0.04 -0.08 0.01 -0.04 3.22 3.07 1nd3A1 PHE 118 H -0.38 0.23 0.21 -0.55 8.34 7.85 1nd3A1 PHE 118 HA 0.07 0.29 0.54 -0.75 4.62 4.77 1nd3A1 PHE 118 HB2 0.14 0.04 0.02 -0.04 3.15 3.31 1nd3A1 PHE 118 HB3 0.13 -0.00 -0.22 -0.04 3.06 2.93 1nd3A1 PHE 118 HD2 0.30 0.11 -0.49 -0.04 7.28 7.16 1nd3A1 PHE 118 HE2 0.31 0.00 -0.19 -0.04 7.38 7.46 1nd3A1 PHE 118 HZ -0.40 -0.01 -0.12 -0.04 7.32 6.75 1nd3A1 ASP 119 H 0.27 0.69 0.33 -0.55 8.40 9.13 1nd3A1 ASP 119 HA 0.26 0.09 0.72 -0.75 4.63 4.95 1nd3A1 ASP 119 HB2 0.07 -0.02 0.08 -0.04 2.71 2.80 1nd3A1 ASP 119 HB3 0.16 0.13 0.15 -0.04 2.70 3.09 1nd3A1 SER 120 H 0.18 0.70 0.33 -0.55 8.46 9.13 1nd3A1 SER 120 HA 0.01 0.38 1.19 -0.75 4.49 5.31 1nd3A1 SER 120 HB2 0.17 -0.03 0.02 -0.04 3.95 4.07 1nd3A1 SER 120 HB3 0.05 -0.01 -0.07 -0.04 3.93 3.87 1nd3A1 GLU 121 H -0.29 0.55 0.30 -0.55 8.60 8.60 1nd3A1 GLU 121 HA -0.12 0.21 1.00 -0.75 4.29 4.63 1nd3A1 GLU 121 HB2 -0.10 -0.03 -0.09 -0.04 2.09 1.83 1nd3A1 GLU 121 HB3 -0.16 -0.04 0.09 -0.04 1.99 1.84 1nd3A1 GLU 121 HG2 -0.14 0.09 -0.25 -0.04 2.34 2.00 1nd3A1 GLU 121 HG3 -0.07 -0.03 -0.11 -0.04 2.34 2.09 1nd3A1 ILE 122 H -0.43 0.65 0.28 -0.55 8.25 8.20 1nd3A1 ILE 122 HA -0.20 0.38 1.07 -0.75 4.18 4.68 1nd3A1 ILE 122 HB -1.14 0.02 0.06 -0.04 1.89 0.79 1nd3A1 ILE 122 HG12 -0.02 -0.03 -0.12 -0.04 1.49 1.28 1nd3A1 ILE 122 HG13 -0.03 0.07 -0.06 -0.04 1.21 1.15 1nd3A1 ILE 122 HG23 -0.31 -0.02 -0.28 -0.04 0.93 0.28 1nd3A1 ILE 122 HD13 0.01 -0.02 -0.34 -0.04 0.88 0.48 1nd3A1 THR 123 H -0.10 0.56 0.31 -0.55 8.28 8.50 1nd3A1 THR 123 HA -0.14 0.30 1.03 -0.75 4.39 4.82 1nd3A1 THR 123 HB -0.10 -0.09 0.02 -0.04 4.32 4.11 1nd3A1 THR 123 HG23 -0.14 0.03 -0.13 -0.04 1.22 0.93 1nd3A1 MET 124 H -0.09 0.73 0.20 -0.55 8.47 8.76 1nd3A1 MET 124 HA -0.09 0.25 1.13 -0.75 4.52 5.05 1nd3A1 MET 124 HB2 -0.25 0.02 0.05 -0.04 2.15 1.93 1nd3A1 MET 124 HB3 -0.37 -0.06 -0.14 -0.04 2.03 1.42 1nd3A1 MET 124 HG2 -0.20 -0.01 -0.24 -0.04 2.63 2.13 1nd3A1 MET 124 HG3 -0.15 -0.01 -0.37 -0.04 2.56 1.99 1nd3A1 MET 124 HE3 -0.01 -0.00 -0.19 -0.04 2.10 1.85 1nd3A1 VAL 125 H -0.08 0.67 0.24 -0.55 8.24 8.53 1nd3A1 VAL 125 HA -0.11 0.24 0.98 -0.75 4.13 4.48 1nd3A1 VAL 125 HB -0.03 -0.07 0.23 -0.04 2.12 2.21 1nd3A1 VAL 125 HG13 -0.20 -0.00 -0.08 -0.04 0.97 0.64 1nd3A1 VAL 125 HG23 -0.67 0.01 -0.16 -0.04 0.95 0.09 1nd3A1 PRO 126 HA -0.12 0.17 0.76 -0.51 4.44 4.75 1nd3A1 PRO 126 HB2 -0.86 -0.01 -0.10 -0.04 2.28 1.26 1nd3A1 PRO 126 HB3 -0.23 -0.02 -0.09 -0.04 2.02 1.64 1nd3A1 PRO 126 HG2 -1.96 0.05 -0.06 -0.04 2.03 0.02 1nd3A1 PRO 126 HG3 -0.52 -0.01 -0.18 -0.04 2.03 1.28 1nd3A1 PRO 126 HD2 -0.49 0.10 0.19 -0.04 3.68 3.44 1nd3A1 PRO 126 HD3 -0.30 0.44 -0.16 -0.04 3.65 3.58 1nd3A1 SER 127 H 0.00 0.46 0.22 -0.55 8.46 8.59 1nd3A1 SER 127 HA 0.12 0.12 0.77 -0.75 4.49 4.74 1nd3A1 SER 127 HB2 0.06 -0.02 -0.00 -0.04 3.95 3.95 1nd3A1 SER 127 HB3 0.06 0.07 -0.10 -0.04 3.93 3.92 1nd3A1 VAL 128 H 0.13 0.19 0.08 -0.55 8.24 8.09 1nd3A1 VAL 128 HA 0.07 0.18 0.89 -0.75 4.13 4.51 1nd3A1 VAL 128 HB 0.02 -0.00 0.10 -0.04 2.12 2.20 1nd3A1 VAL 128 HG13 0.03 -0.00 -0.24 -0.04 0.97 0.71 1nd3A1 VAL 128 HG23 0.18 -0.00 -0.12 -0.04 0.95 0.97 1nd3A1 ALA 129 H 0.03 0.71 0.31 -0.55 8.40 8.91 1nd3A1 ALA 129 HA 0.02 0.12 0.75 -0.75 4.34 4.48 1nd3A1 ALA 129 HB3 0.01 0.01 0.08 -0.04 1.41 1.47 1nd3A1 ALA 130 H 0.01 0.22 0.10 -0.55 8.40 8.18 1nd3A1 ALA 130 HA 0.03 0.14 0.59 -0.75 4.34 4.35 1nd3A1 ALA 130 HB3 -0.00 -0.04 -0.10 -0.04 1.41 1.22 1nd3A1 LYS 131 H 0.02 0.43 0.28 -0.55 8.42 8.59 1nd3A1 LYS 131 HA -0.01 0.10 0.48 -0.75 4.32 4.14 1nd3A1 LYS 131 HB2 0.02 0.13 -0.00 -0.04 1.87 1.97 1nd3A1 LYS 131 HB3 0.00 -0.01 0.01 -0.04 1.79 1.75 1nd3A1 LYS 131 HG2 0.01 -0.01 -0.08 -0.04 1.46 1.34 1nd3A1 LYS 131 HG3 0.02 -0.00 -0.12 -0.04 1.46 1.31 1nd3A1 LYS 131 HD2 0.02 -0.06 -0.24 -0.04 1.69 1.37 1nd3A1 LYS 131 HD3 0.03 0.00 -0.38 -0.04 1.68 1.29 1nd3A1 LYS 131 HE2 0.02 -0.00 -0.06 -0.04 2.99 2.91 1nd3A1 LYS 131 HE3 0.01 -0.04 -0.08 -0.04 2.99 2.84 1nd3A1 ASP 132 H -0.03 0.15 -0.02 -0.55 8.40 7.95 1nd3A1 ASP 132 HA -0.10 0.29 0.98 -0.75 4.63 5.04 1nd3A1 ASP 132 HB2 -0.15 -0.08 0.08 -0.04 2.71 2.52 1nd3A1 ASP 132 HB3 -0.30 0.01 0.14 -0.04 2.70 2.51 1nd3A1 GLY 133 H -0.07 0.05 -0.30 -0.55 8.43 7.56 1nd3A1 GLY 133 HA2 -0.13 0.07 0.28 -0.51 4.01 3.72 1nd3A1 GLY 133 HA3 -0.19 0.19 0.85 -0.51 4.01 4.35 1nd3A1 HIS 134 H 0.50 0.12 -0.04 -0.55 8.41 8.44 1nd3A1 HIS 134 HA 0.07 0.29 0.95 -0.75 4.63 5.19 1nd3A1 HIS 134 HB2 0.21 -0.00 -0.06 -0.04 3.26 3.37 1nd3A1 HIS 134 HB3 0.08 -0.17 0.15 -0.04 3.20 3.21 1nd3A1 HIS 134 HD2 0.05 0.02 0.01 -0.04 6.97 7.00 1nd3A1 HIS 134 HE1 0.19 0.05 -0.02 -0.04 7.75 7.92 1nd3A1 ILE 135 H 0.16 -0.25 0.25 -0.55 8.25 7.86 1nd3A1 ILE 135 HA 0.06 0.17 0.24 -0.75 4.18 3.89 1nd3A1 ILE 135 HB -0.09 -0.03 -0.06 -0.04 1.89 1.68 1nd3A1 ILE 135 HG12 -0.00 -0.08 0.05 -0.04 1.49 1.42 1nd3A1 ILE 135 HG13 -0.09 0.22 -0.25 -0.04 1.21 1.05 1nd3A1 ILE 135 HG23 -0.01 0.02 -0.23 -0.04 0.93 0.68 1nd3A1 ILE 135 HD13 -0.38 0.00 -0.03 -0.04 0.88 0.44 1nd3A1 GLY 136 H 0.11 -0.31 0.14 -0.55 8.43 7.83 1nd3A1 GLY 136 HA2 0.05 0.03 0.31 -0.51 4.01 3.89 1nd3A1 GLY 136 HA3 0.04 0.07 0.39 -0.51 4.01 4.00 1nd3A1 HIS 137 H 0.11 0.18 0.10 -0.55 8.41 8.26 1nd3A1 HIS 137 HA 0.09 0.19 0.87 -0.75 4.63 5.02 1nd3A1 HIS 137 HB2 0.01 -0.01 -0.01 -0.04 3.26 3.21 1nd3A1 HIS 137 HB3 -0.00 -0.03 0.20 -0.04 3.20 3.32 1nd3A1 HIS 137 HD2 -0.00 0.07 0.01 -0.04 6.97 6.99 1nd3A1 HIS 137 HE1 -0.04 0.00 -0.06 -0.04 7.75 7.61 1nd3A1 ILE 138 H 0.03 0.19 -0.01 -0.55 8.25 7.91 1nd3A1 ILE 138 HA -0.06 0.13 0.77 -0.75 4.18 4.26 1nd3A1 ILE 138 HB 0.01 -0.05 0.11 -0.04 1.89 1.92 1nd3A1 ILE 138 HG12 -0.03 0.16 -0.12 -0.04 1.49 1.46 1nd3A1 ILE 138 HG13 0.02 -0.06 -0.06 -0.04 1.21 1.07 1nd3A1 ILE 138 HG23 0.14 -0.01 -0.23 -0.04 0.93 0.79 1nd3A1 ILE 138 HD13 0.05 0.01 -0.07 -0.04 0.88 0.82 1nd3A1 VAL 139 H -0.10 0.17 0.29 -0.55 8.24 8.05 1nd3A1 VAL 139 HA -0.14 0.30 1.10 -0.75 4.13 4.64 1nd3A1 VAL 139 HB -0.09 -0.12 0.14 -0.04 2.12 2.01 1nd3A1 VAL 139 HG13 0.06 0.03 -0.12 -0.04 0.97 0.90 1nd3A1 VAL 139 HG23 -0.42 0.01 -0.15 -0.04 0.95 0.35 1nd3A1 MET 140 H 0.20 0.72 0.37 -0.55 8.47 9.20 1nd3A1 MET 140 HA -0.07 0.18 1.14 -0.75 4.52 5.01 1nd3A1 MET 140 HB2 0.34 -0.02 0.04 -0.04 2.15 2.47 1nd3A1 MET 140 HB3 -0.40 0.05 -0.01 -0.04 2.03 1.63 1nd3A1 MET 140 HG2 0.44 -0.06 -0.24 -0.04 2.63 2.73 1nd3A1 MET 140 HG3 0.41 -0.00 -0.15 -0.04 2.56 2.78 1nd3A1 MET 140 HE3 -0.05 0.02 -0.21 -0.04 2.10 1.82 1nd3A1 GLN 141 H -0.38 0.55 0.36 -0.55 8.47 8.46 1nd3A1 GLN 141 HA -0.52 0.27 1.04 -0.75 4.36 4.39 1nd3A1 GLN 141 HB2 -0.32 -0.01 -0.08 -0.04 2.15 1.70 1nd3A1 GLN 141 HB3 -0.36 -0.03 0.10 -0.04 2.02 1.69 1nd3A1 GLN 141 HG2 -0.15 -0.02 -0.42 -0.04 2.40 1.77 1nd3A1 GLN 141 HG3 -1.12 0.01 -0.13 -0.04 2.39 1.11 1nd3A1 GLN 141 HE21 0.37 0.37 -0.03 -0.04 6.97 7.64 1nd3A1 GLN 141 HE22 0.09 -0.05 -0.16 -0.04 7.69 7.52 1nd3A1 TYR 142 H -0.11 0.66 0.29 -0.55 8.29 8.57 1nd3A1 TYR 142 HA 0.12 0.19 0.96 -0.75 4.56 5.07 1nd3A1 TYR 142 HB2 0.08 -0.02 0.14 -0.04 3.06 3.21 1nd3A1 TYR 142 HB3 0.13 0.01 -0.06 -0.04 2.98 3.02 1nd3A1 TYR 142 HD2 0.11 0.08 -0.13 -0.04 7.15 7.17 1nd3A1 TYR 142 HE2 0.07 -0.01 -0.17 -0.04 6.85 6.70 1nd3A1 MET 143 H 0.26 0.90 0.35 -0.55 8.47 9.44 1nd3A1 MET 143 HA 0.09 0.28 1.19 -0.75 4.52 5.33 1nd3A1 MET 143 HB2 0.16 -0.03 -0.15 -0.04 2.15 2.09 1nd3A1 MET 143 HB3 0.14 -0.01 0.07 -0.04 2.03 2.19 1nd3A1 MET 143 HG2 -0.04 -0.03 -0.44 -0.04 2.63 2.08 1nd3A1 MET 143 HG3 0.02 0.09 -0.18 -0.04 2.56 2.45 1nd3A1 MET 143 HE3 -0.50 -0.04 -0.18 -0.04 2.10 1.34 1nd3A1 TYR 144 H 0.14 0.69 0.31 -0.55 8.29 8.88 1nd3A1 TYR 144 HA 0.02 0.12 0.84 -0.75 4.56 4.79 1nd3A1 TYR 144 HB2 -0.00 -0.03 0.05 -0.04 3.06 3.05 1nd3A1 TYR 144 HB3 -0.04 -0.04 0.27 -0.04 2.98 3.13 1nd3A1 TYR 144 HD2 -0.01 0.01 -0.01 -0.04 7.15 7.09 1nd3A1 TYR 144 HE2 -0.04 0.08 -0.03 -0.04 6.85 6.82 1nd3A1 VAL 145 H -0.03 0.81 0.36 -0.55 8.24 8.83 1nd3A1 VAL 145 HA -0.28 0.16 0.93 -0.75 4.13 4.19 1nd3A1 VAL 145 HB -0.13 -0.10 0.18 -0.04 2.12 2.02 1nd3A1 VAL 145 HG13 -0.18 0.00 -0.25 -0.04 0.97 0.50 1nd3A1 VAL 145 HG23 -0.17 0.00 -0.15 -0.04 0.95 0.59 1nd3A1 PRO 146 HA -0.43 0.14 0.44 -0.51 4.44 4.08 1nd3A1 PRO 146 HB2 -0.21 0.01 -0.04 -0.04 2.28 2.00 1nd3A1 PRO 146 HB3 -0.22 0.08 0.07 -0.04 2.02 1.91 1nd3A1 PRO 146 HG2 -0.26 0.03 0.05 -0.04 2.03 1.80 1nd3A1 PRO 146 HG3 -0.84 0.05 0.01 -0.04 2.03 1.21 1nd3A1 PRO 146 HD2 -0.29 0.01 0.18 -0.04 3.68 3.55 1nd3A1 PRO 146 HD3 -0.51 0.44 0.15 -0.04 3.65 3.69 1nd3A1 PRO 147 HA -0.11 -0.02 0.45 -0.51 4.44 4.25 1nd3A1 PRO 147 HB2 -0.08 0.04 -0.00 -0.04 2.28 2.20 1nd3A1 PRO 147 HB3 -0.09 -0.04 0.08 -0.04 2.02 1.93 1nd3A1 PRO 147 HG2 -0.08 0.05 0.07 -0.04 2.03 2.03 1nd3A1 PRO 147 HG3 -0.07 0.11 -0.04 -0.04 2.03 1.99 1nd3A1 PRO 147 HD2 -0.10 0.14 0.10 -0.04 3.68 3.79 1nd3A1 PRO 147 HD3 -0.08 0.06 -0.12 -0.04 3.65 3.47 1nd3A1 GLY 148 H -0.09 0.13 0.13 -0.55 8.43 8.05 1nd3A1 GLY 148 HA2 -0.06 -0.05 0.34 -0.51 4.01 3.72 1nd3A1 GLY 148 HA3 -0.07 0.19 0.78 -0.51 4.01 4.40 1nd3A1 ALA 149 H -0.12 0.51 -0.25 -0.55 8.40 7.99 1nd3A1 ALA 149 HA -0.09 0.05 0.45 -0.75 4.34 4.00 1nd3A1 ALA 149 HB3 -0.15 0.00 0.03 -0.04 1.41 1.25 1nd3A1 PRO 150 HA -0.08 0.03 0.47 -0.51 4.44 4.35 1nd3A1 PRO 150 HB2 -0.15 -0.04 -0.07 -0.04 2.28 1.98 1nd3A1 PRO 150 HB3 -0.00 0.03 0.08 -0.04 2.02 2.09 1nd3A1 PRO 150 HG2 -0.28 0.00 0.11 -0.04 2.03 1.81 1nd3A1 PRO 150 HG3 -0.12 0.01 0.06 -0.04 2.03 1.93 1nd3A1 PRO 150 HD2 -0.12 0.07 0.20 -0.04 3.68 3.79 1nd3A1 PRO 150 HD3 -0.06 0.16 0.19 -0.04 3.65 3.89 1nd3A1 ILE 151 H -0.10 0.12 0.14 -0.55 8.25 7.86 1nd3A1 ILE 151 HA -0.22 0.20 0.69 -0.75 4.18 4.10 1nd3A1 ILE 151 HB -0.06 -0.06 0.09 -0.04 1.89 1.81 1nd3A1 ILE 151 HG12 -0.11 0.04 -0.10 -0.04 1.49 1.28 1nd3A1 ILE 151 HG13 -0.10 0.10 -0.06 -0.04 1.21 1.11 1nd3A1 ILE 151 HG23 -0.04 0.02 -0.18 -0.04 0.93 0.69 1nd3A1 ILE 151 HD13 -0.06 -0.02 -0.06 -0.04 0.88 0.70 1nd3A1 PRO 152 HA -0.27 -0.11 0.46 -0.51 4.44 4.01 1nd3A1 PRO 152 HB2 -0.53 0.11 -0.04 -0.04 2.28 1.78 1nd3A1 PRO 152 HB3 -1.23 -0.08 -0.01 -0.04 2.02 0.65 1nd3A1 PRO 152 HG2 -0.41 0.05 0.02 -0.04 2.03 1.65 1nd3A1 PRO 152 HG3 -1.92 0.09 -0.06 -0.04 2.03 0.10 1nd3A1 PRO 152 HD2 -0.36 0.10 0.17 -0.04 3.68 3.55 1nd3A1 PRO 152 HD3 -0.62 0.21 0.08 -0.04 3.65 3.28 1nd3A1 THR 153 H -0.04 -0.01 0.20 -0.55 8.28 7.88 1nd3A1 THR 153 HA 0.23 0.30 0.94 -0.75 4.39 5.10 1nd3A1 THR 153 HB 0.10 0.00 0.16 -0.04 4.32 4.54 1nd3A1 THR 153 HG23 0.04 0.05 -0.08 -0.04 1.22 1.20 1nd3A1 THR 154 H -0.12 0.14 0.11 -0.55 8.28 7.87 1nd3A1 THR 154 HA -0.15 0.28 0.61 -0.75 4.39 4.37 1nd3A1 THR 154 HB -0.01 -0.01 0.12 -0.04 4.32 4.38 1nd3A1 THR 154 HG23 0.06 0.02 -0.20 -0.04 1.22 1.05 1nd3A1 ARG 155 H -0.24 0.25 0.15 -0.55 8.46 8.06 1nd3A1 ARG 155 HA -0.44 0.16 0.40 -0.75 4.34 3.71 1nd3A1 ARG 155 HB2 -0.23 0.12 0.09 -0.04 1.90 1.84 1nd3A1 ARG 155 HB3 -0.12 0.07 0.07 -0.04 1.80 1.78 1nd3A1 ARG 155 HG2 -0.01 -0.05 0.12 -0.04 1.67 1.69 1nd3A1 ARG 155 HG3 -0.04 0.00 -0.17 -0.04 1.67 1.42 1nd3A1 ARG 155 HD2 -0.01 0.05 -0.05 -0.04 3.22 3.17 1nd3A1 ARG 155 HD3 0.11 -0.13 -0.04 -0.04 3.22 3.13 1nd3A1 ASP 156 H -0.00 -0.05 -0.43 -0.55 8.40 7.37 1nd3A1 ASP 156 HA 0.07 0.34 0.88 -0.75 4.63 5.17 1nd3A1 ASP 156 HB2 0.04 -0.07 -0.02 -0.04 2.71 2.62 1nd3A1 ASP 156 HB3 0.06 0.03 0.11 -0.04 2.70 2.85 1nd3A1 ASP 157 H 0.26 0.32 -0.28 -0.55 8.40 8.15 1nd3A1 ASP 157 HA 0.11 0.04 0.37 -0.75 4.63 4.40 1nd3A1 ASP 157 HB2 -0.02 -0.09 0.21 -0.04 2.71 2.77 1nd3A1 ASP 157 HB3 -0.29 0.08 0.05 -0.04 2.70 2.50 1nd3A1 TYR 158 H 0.34 0.13 0.17 -0.55 8.29 8.38 1nd3A1 TYR 158 HA 0.05 0.18 0.40 -0.75 4.56 4.44 1nd3A1 TYR 158 HB2 0.01 0.05 0.11 -0.04 3.06 3.18 1nd3A1 TYR 158 HB3 0.00 0.02 0.15 -0.04 2.98 3.11 1nd3A1 TYR 158 HD2 -0.03 -0.04 -0.00 -0.04 7.15 7.04 1nd3A1 TYR 158 HE2 -0.04 0.02 -0.04 -0.04 6.85 6.75 1nd3A1 ALA 159 H -0.54 0.01 -0.36 -0.55 8.40 6.95 1nd3A1 ALA 159 HA -0.66 0.05 0.32 -0.75 4.34 3.29 1nd3A1 ALA 159 HB3 -0.62 0.03 -0.08 -0.04 1.41 0.70 1nd3A1 TRP 160 H -0.09 0.39 -0.56 -0.55 7.97 7.16 1nd3A1 TRP 160 HA -0.05 0.09 0.33 -0.75 4.62 4.24 1nd3A1 TRP 160 HB2 -0.02 0.11 -0.10 -0.04 3.23 3.17 1nd3A1 TRP 160 HB3 0.01 0.00 -0.02 -0.04 3.23 3.18 1nd3A1 TRP 160 HD1 -0.10 0.02 -0.25 -0.04 7.22 6.85 1nd3A1 TRP 160 HE1 -0.34 0.28 0.06 -0.04 10.20 10.16 1nd3A1 TRP 160 HE3 -0.05 0.01 -0.12 -0.04 7.59 7.39 1nd3A1 TRP 160 HZ2 0.01 -0.01 -0.16 -0.04 7.44 7.24 1nd3A1 TRP 160 HZ3 -0.03 0.11 -0.31 -0.04 7.13 6.86 1nd3A1 TRP 160 HH2 0.10 0.03 -0.32 -0.04 7.19 6.96 1nd3A1 GLN 161 H 0.06 0.48 -0.42 -0.55 8.47 8.04 1nd3A1 GLN 161 HA 0.14 0.04 0.32 -0.75 4.36 4.11 1nd3A1 GLN 161 HB2 0.04 -0.05 0.06 -0.04 2.15 2.16 1nd3A1 GLN 161 HB3 0.07 -0.03 0.01 -0.04 2.02 2.03 1nd3A1 GLN 161 HG2 0.10 -0.03 0.02 -0.04 2.40 2.46 1nd3A1 GLN 161 HG3 0.12 0.11 0.13 -0.04 2.39 2.70 1nd3A1 GLN 161 HE21 0.12 -0.05 0.02 -0.04 6.97 7.03 1nd3A1 GLN 161 HE22 0.13 0.01 0.03 -0.04 7.69 7.81 1nd3A1 SER 162 H 0.00 0.28 -0.40 -0.55 8.46 7.80 1nd3A1 SER 162 HA -0.01 -0.07 0.25 -0.75 4.49 3.91 1nd3A1 SER 162 HB2 0.14 0.07 -0.32 -0.04 3.95 3.80 1nd3A1 SER 162 HB3 0.15 0.14 -0.03 -0.04 3.93 4.15 1nd3A1 GLY 163 H 0.01 0.02 -0.17 -0.55 8.43 7.73 1nd3A1 GLY 163 HA2 0.04 0.12 0.29 -0.51 4.01 3.95 1nd3A1 GLY 163 HA3 0.02 -0.05 0.25 -0.51 4.01 3.72 1nd3A1 THR 164 H -0.01 -0.21 -0.26 -0.55 8.28 7.26 1nd3A1 THR 164 HA 0.01 0.25 0.90 -0.75 4.39 4.79 1nd3A1 THR 164 HB -0.03 -0.05 -0.02 -0.04 4.32 4.18 1nd3A1 THR 164 HG23 -0.01 0.00 0.00 -0.04 1.22 1.17 1nd3A1 ASN 165 H -0.03 -0.20 0.01 -0.55 8.53 7.76 1nd3A1 ASN 165 HA -0.05 0.08 0.51 -0.75 4.76 4.55 1nd3A1 ASN 165 HB2 -0.05 -0.10 0.02 -0.04 2.88 2.71 1nd3A1 ASN 165 HB3 -0.06 0.26 0.14 -0.04 2.79 3.09 1nd3A1 ASN 165 HD21 -0.17 -0.05 0.04 -0.04 7.03 6.81 1nd3A1 ASN 165 HD22 -0.16 0.02 -0.02 -0.04 7.74 7.54 1nd3A1 ALA 166 H 0.03 0.16 0.26 -0.55 8.40 8.30 1nd3A1 ALA 166 HA 0.03 0.17 0.76 -0.75 4.34 4.55 1nd3A1 ALA 166 HB3 0.00 -0.00 0.12 -0.04 1.41 1.49 1nd3A1 SER 167 H 0.05 0.27 0.24 -0.55 8.46 8.48 1nd3A1 SER 167 HA 0.00 0.31 1.12 -0.75 4.49 5.16 1nd3A1 SER 167 HB2 0.13 0.04 0.01 -0.04 3.95 4.09 1nd3A1 SER 167 HB3 -0.27 -0.04 -0.12 -0.04 3.93 3.45 1nd3A1 VAL 168 H -0.02 0.65 0.33 -0.55 8.24 8.65 1nd3A1 VAL 168 HA 0.14 0.18 0.97 -0.75 4.13 4.68 1nd3A1 VAL 168 HB 0.25 -0.06 0.09 -0.04 2.12 2.36 1nd3A1 VAL 168 HG13 0.29 -0.00 -0.16 -0.04 0.97 1.05 1nd3A1 VAL 168 HG23 -0.02 0.01 -0.17 -0.04 0.95 0.73 1nd3A1 PHE 169 H 0.38 0.21 0.15 -0.55 8.34 8.53 1nd3A1 PHE 169 HA 0.15 0.33 1.10 -0.75 4.62 5.44 1nd3A1 PHE 169 HB2 0.08 -0.03 0.13 -0.04 3.15 3.29 1nd3A1 PHE 169 HB3 0.06 0.00 -0.00 -0.04 3.06 3.08 1nd3A1 PHE 169 HD2 0.04 0.01 -0.09 -0.04 7.28 7.19 1nd3A1 PHE 169 HE2 0.03 0.03 -0.10 -0.04 7.38 7.29 1nd3A1 PHE 169 HZ 0.07 0.11 -0.09 -0.04 7.32 7.36 1nd3A1 TRP 170 H 0.38 0.53 0.31 -0.55 7.97 8.64 1nd3A1 TRP 170 HA 0.15 0.20 0.95 -0.75 4.62 5.17 1nd3A1 TRP 170 HB2 0.25 0.04 -0.11 -0.04 3.23 3.37 1nd3A1 TRP 170 HB3 0.26 -0.10 0.03 -0.04 3.23 3.38 1nd3A1 TRP 170 HD1 0.10 0.06 0.03 -0.04 7.22 7.37 1nd3A1 TRP 170 HE1 -0.03 0.36 -0.22 -0.04 10.20 10.27 1nd3A1 TRP 170 HE3 0.15 -0.11 -0.21 -0.04 7.59 7.37 1nd3A1 TRP 170 HZ2 0.02 0.04 0.02 -0.04 7.44 7.47 1nd3A1 TRP 170 HZ3 0.12 -0.08 -0.19 -0.04 7.13 6.94 1nd3A1 TRP 170 HH2 0.15 -0.05 -0.07 -0.04 7.19 7.18 1nd3A1 GLN 171 H -0.64 0.27 0.16 -0.55 8.47 7.71 1nd3A1 GLN 171 HA -0.46 0.16 1.03 -0.75 4.36 4.33 1nd3A1 GLN 171 HB2 -0.16 -0.02 -0.03 -0.04 2.15 1.90 1nd3A1 GLN 171 HB3 -0.30 -0.01 0.10 -0.04 2.02 1.76 1nd3A1 GLN 171 HG2 -0.18 0.18 -0.12 -0.04 2.40 2.25 1nd3A1 GLN 171 HG3 -0.10 -0.03 0.01 -0.04 2.39 2.23 1nd3A1 GLN 171 HE21 0.01 -0.03 -0.03 -0.04 6.97 6.88 1nd3A1 GLN 171 HE22 0.29 0.00 -0.04 -0.04 7.69 7.90 1nd3A1 HIS 172 H -0.56 0.63 0.30 -0.55 8.41 8.24 1nd3A1 HIS 172 HA -1.31 0.02 0.46 -0.75 4.63 3.05 1nd3A1 HIS 172 HB2 -0.09 -0.03 0.11 -0.04 3.26 3.21 1nd3A1 HIS 172 HB3 -0.25 0.08 0.29 -0.04 3.20 3.28 1nd3A1 HIS 172 HD2 0.09 -0.01 -0.01 -0.04 6.97 7.00 1nd3A1 HIS 172 HE1 0.03 0.01 -0.00 -0.04 7.75 7.75 1nd3A1 GLY 173 H -0.07 0.18 0.21 -0.55 8.43 8.20 1nd3A1 GLY 173 HA2 -0.18 -0.04 0.37 -0.51 4.01 3.66 1nd3A1 GLY 173 HA3 -0.41 0.14 0.80 -0.51 4.01 4.03 1nd3A1 GLN 174 H -0.38 0.45 -0.06 -0.55 8.47 7.93 1nd3A1 GLN 174 HA -0.07 0.10 0.74 -0.75 4.36 4.38 1nd3A1 GLN 174 HB2 -0.30 0.08 0.17 -0.04 2.15 2.05 1nd3A1 GLN 174 HB3 -0.01 0.04 0.14 -0.04 2.02 2.14 1nd3A1 GLN 174 HG2 -0.21 -0.01 -0.14 -0.04 2.40 2.00 1nd3A1 GLN 174 HG3 -0.14 -0.07 0.03 -0.04 2.39 2.17 1nd3A1 GLN 174 HE21 -0.06 -0.04 -0.02 -0.04 6.97 6.81 1nd3A1 GLN 174 HE22 -0.11 -0.01 -0.14 -0.04 7.69 7.39 1nd3A1 PRO 175 HA -0.17 0.01 0.42 -0.51 4.44 4.20 1nd3A1 PRO 175 HB2 0.09 0.06 -0.00 -0.04 2.28 2.38 1nd3A1 PRO 175 HB3 0.04 0.00 0.12 -0.04 2.02 2.14 1nd3A1 PRO 175 HG2 0.03 0.02 0.09 -0.04 2.03 2.13 1nd3A1 PRO 175 HG3 -0.01 0.03 0.09 -0.04 2.03 2.11 1nd3A1 PRO 175 HD2 0.05 0.09 0.19 -0.04 3.68 3.97 1nd3A1 PRO 175 HD3 -0.01 0.12 0.25 -0.04 3.65 3.97 1nd3A1 PHE 176 H -0.20 0.02 0.17 -0.55 8.34 7.78 1nd3A1 PHE 176 HA -0.07 0.10 0.52 -0.75 4.62 4.42 1nd3A1 PHE 176 HB2 -0.04 -0.10 0.11 -0.04 3.15 3.08 1nd3A1 PHE 176 HB3 -0.12 0.34 0.14 -0.04 3.06 3.38 1nd3A1 PHE 176 HD2 -0.11 0.04 0.16 -0.04 7.28 7.33 1nd3A1 PHE 176 HE2 -0.03 0.01 0.03 -0.04 7.38 7.35 1nd3A1 PHE 176 HZ -0.00 -0.03 0.01 -0.04 7.32 7.25 1nd3A1 PRO 177 HA 0.20 0.08 0.53 -0.51 4.44 4.74 1nd3A1 PRO 177 HB2 0.19 -0.00 -0.06 -0.04 2.28 2.37 1nd3A1 PRO 177 HB3 0.30 0.04 0.04 -0.04 2.02 2.36 1nd3A1 PRO 177 HG2 -0.13 -0.09 0.09 -0.04 2.03 1.86 1nd3A1 PRO 177 HG3 -0.07 -0.03 -0.02 -0.04 2.03 1.88 1nd3A1 PRO 177 HD2 -0.33 0.22 0.29 -0.04 3.68 3.82 1nd3A1 PRO 177 HD3 -0.32 0.16 0.18 -0.04 3.65 3.63 1nd3A1 ARG 178 H 0.18 0.25 0.24 -0.55 8.46 8.57 1nd3A1 ARG 178 HA -0.12 0.28 0.75 -0.75 4.34 4.50 1nd3A1 ARG 178 HB2 -0.02 0.04 -0.03 -0.04 1.90 1.86 1nd3A1 ARG 178 HB3 0.05 -0.04 -0.03 -0.04 1.80 1.75 1nd3A1 ARG 178 HG2 -0.00 -0.05 -0.37 -0.04 1.67 1.20 1nd3A1 ARG 178 HG3 -0.12 0.12 -0.03 -0.04 1.67 1.60 1nd3A1 ARG 178 HD2 0.01 -0.02 -0.09 -0.04 3.22 3.08 1nd3A1 ARG 178 HD3 -0.02 -0.05 -0.13 -0.04 3.22 2.99 1nd3A1 PHE 179 H -0.46 0.61 0.35 -0.55 8.34 8.28 1nd3A1 PHE 179 HA 0.04 0.07 0.57 -0.75 4.62 4.55 1nd3A1 PHE 179 HB2 0.05 0.03 0.14 -0.04 3.15 3.33 1nd3A1 PHE 179 HB3 0.06 0.10 -0.06 -0.04 3.06 3.12 1nd3A1 PHE 179 HD2 0.04 0.08 -0.40 -0.04 7.28 6.95 1nd3A1 PHE 179 HE2 -0.02 -0.01 -0.20 -0.04 7.38 7.11 1nd3A1 PHE 179 HZ -0.01 -0.03 -0.17 -0.04 7.32 7.08 1nd3A1 SER 180 H 0.23 0.15 0.21 -0.55 8.46 8.50 1nd3A1 SER 180 HA 0.04 0.31 1.15 -0.75 4.49 5.25 1nd3A1 SER 180 HB2 0.12 -0.04 0.07 -0.04 3.95 4.06 1nd3A1 SER 180 HB3 0.10 0.04 0.03 -0.04 3.93 4.06 1nd3A1 LEU 181 H 0.11 0.70 0.41 -0.55 8.37 9.04 1nd3A1 LEU 181 HA 0.14 0.19 0.87 -0.75 4.35 4.80 1nd3A1 LEU 181 HB2 0.13 -0.11 0.10 -0.04 1.64 1.72 1nd3A1 LEU 181 HB3 0.10 0.14 0.04 -0.04 1.64 1.87 1nd3A1 LEU 181 HG 0.34 -0.03 -0.41 -0.04 1.64 1.50 1nd3A1 LEU 181 HD13 0.07 -0.02 -0.11 -0.04 0.93 0.83 1nd3A1 LEU 181 HD23 0.04 0.02 0.01 -0.04 0.89 0.92 1nd3A1 PRO 182 HA 0.16 0.03 0.64 -0.51 4.44 4.76 1nd3A1 PRO 182 HB2 0.10 0.10 0.04 -0.04 2.28 2.48 1nd3A1 PRO 182 HB3 0.10 -0.01 0.08 -0.04 2.02 2.15 1nd3A1 PRO 182 HG2 0.06 0.10 -0.09 -0.04 2.03 2.06 1nd3A1 PRO 182 HG3 0.07 0.04 0.03 -0.04 2.03 2.12 1nd3A1 PRO 182 HD2 0.09 0.11 0.23 -0.04 3.68 4.07 1nd3A1 PRO 182 HD3 0.10 0.14 0.09 -0.04 3.65 3.94 1nd3A1 PHE 183 H 0.25 0.06 0.11 -0.55 8.34 8.21 1nd3A1 PHE 183 HA -0.05 0.12 0.51 -0.75 4.62 4.45 1nd3A1 PHE 183 HB2 -0.07 0.01 0.04 -0.04 3.15 3.08 1nd3A1 PHE 183 HB3 -0.05 -0.01 0.14 -0.04 3.06 3.09 1nd3A1 PHE 183 HD2 -0.48 0.06 0.06 -0.04 7.28 6.88 1nd3A1 PHE 183 HE2 -1.09 0.08 -0.06 -0.04 7.38 6.28 1nd3A1 PHE 183 HZ -0.39 -0.13 -0.61 -0.04 7.32 6.15 1nd3A1 LEU 184 H -0.12 0.05 0.22 -0.55 8.37 7.97 1nd3A1 LEU 184 HA -0.20 0.24 0.77 -0.75 4.35 4.40 1nd3A1 LEU 184 HB2 0.03 -0.06 0.03 -0.04 1.64 1.60 1nd3A1 LEU 184 HB3 -0.02 -0.00 0.11 -0.04 1.64 1.69 1nd3A1 LEU 184 HG 0.06 0.26 0.08 -0.04 1.64 1.99 1nd3A1 LEU 184 HD13 0.00 -0.02 -0.01 -0.04 0.93 0.86 1nd3A1 LEU 184 HD23 0.04 -0.02 -0.04 -0.04 0.89 0.83 1nd3A1 SER 185 H -1.47 -0.02 -0.08 -0.55 8.46 6.34 1nd3A1 SER 185 HA -0.16 0.11 0.42 -0.75 4.49 4.11 1nd3A1 SER 185 HB2 -0.38 -0.04 -0.02 -0.04 3.95 3.47 1nd3A1 SER 185 HB3 -0.54 0.16 -0.16 -0.04 3.93 3.36 1nd3A1 ILE 186 H -0.07 0.13 0.20 -0.55 8.25 7.95 1nd3A1 ILE 186 HA -0.08 0.19 0.70 -0.75 4.18 4.24 1nd3A1 ILE 186 HB -0.03 -0.03 0.16 -0.04 1.89 1.94 1nd3A1 ILE 186 HG12 -0.03 -0.00 0.14 -0.04 1.49 1.55 1nd3A1 ILE 186 HG13 -0.01 -0.02 -0.17 -0.04 1.21 0.97 1nd3A1 ILE 186 HG23 -0.05 0.02 0.05 -0.04 0.93 0.90 1nd3A1 ILE 186 HD13 -0.04 0.00 0.03 -0.04 0.88 0.83 1nd3A1 ALA 187 H -0.04 -0.06 -0.20 -0.55 8.40 7.55 1nd3A1 ALA 187 HA -0.00 0.19 0.75 -0.75 4.34 4.53 1nd3A1 ALA 187 HB3 0.04 0.01 0.09 -0.04 1.41 1.51 1nd3A1 SER 188 H -0.08 0.11 0.10 -0.55 8.46 8.04 1nd3A1 SER 188 HA 0.06 0.20 0.51 -0.75 4.49 4.51 1nd3A1 SER 188 HB2 -0.25 -0.03 0.04 -0.04 3.95 3.67 1nd3A1 SER 188 HB3 -0.20 0.01 0.04 -0.04 3.93 3.74 1nd3A1 ALA 189 H -0.09 0.14 -0.14 -0.55 8.40 7.77 1nd3A1 ALA 189 HA -0.28 0.14 0.54 -0.75 4.34 3.98 1nd3A1 ALA 189 HB3 -0.27 0.01 -0.19 -0.04 1.41 0.91 1nd3A1 TYR 190 H 0.11 0.72 0.33 -0.55 8.29 8.89 1nd3A1 TYR 190 HA 0.13 0.05 0.62 -0.75 4.56 4.60 1nd3A1 TYR 190 HB2 0.14 0.08 0.14 -0.04 3.06 3.37 1nd3A1 TYR 190 HB3 0.09 0.05 -0.02 -0.04 2.98 3.06 1nd3A1 TYR 190 HD2 -0.31 0.04 -0.01 -0.04 7.15 6.83 1nd3A1 TYR 190 HE2 -0.66 0.07 -0.02 -0.04 6.85 6.19 1nd3A1 TYR 191 H 0.41 0.13 0.13 -0.55 8.29 8.41 1nd3A1 TYR 191 HA 0.33 0.18 0.85 -0.75 4.56 5.17 1nd3A1 TYR 191 HB2 0.06 -0.08 0.08 -0.04 3.06 3.08 1nd3A1 TYR 191 HB3 0.17 0.11 -0.14 -0.04 2.98 3.07 1nd3A1 TYR 191 HD2 0.23 0.12 0.08 -0.04 7.15 7.54 1nd3A1 TYR 191 HE2 0.21 -0.02 0.00 -0.04 6.85 7.00 1nd3A1 MET 192 H 0.23 0.76 0.34 -0.55 8.47 9.25 1nd3A1 MET 192 HA 0.02 0.02 0.58 -0.75 4.52 4.38 1nd3A1 MET 192 HB2 0.36 0.14 0.15 -0.04 2.15 2.75 1nd3A1 MET 192 HB3 0.08 -0.05 0.03 -0.04 2.03 2.04 1nd3A1 MET 192 HG2 0.34 -0.11 -0.40 -0.04 2.63 2.41 1nd3A1 MET 192 HG3 0.42 0.24 -0.26 -0.04 2.56 2.92 1nd3A1 MET 192 HE3 0.29 -0.02 -0.39 -0.04 2.10 1.94 1nd3A1 PHE 193 H 0.27 0.28 0.17 -0.55 8.34 8.51 1nd3A1 PHE 193 HA 0.08 0.08 0.68 -0.75 4.62 4.70 1nd3A1 PHE 193 HB2 0.02 0.02 0.03 -0.04 3.15 3.18 1nd3A1 PHE 193 HB3 0.03 -0.09 -0.00 -0.04 3.06 2.96 1nd3A1 PHE 193 HD2 0.05 -0.07 -0.06 -0.04 7.28 7.16 1nd3A1 PHE 193 HE2 0.09 0.06 -0.01 -0.04 7.38 7.48 1nd3A1 PHE 193 HZ 0.10 0.05 0.03 -0.04 7.32 7.46 1nd3A1 TYR 194 H 0.13 0.17 0.03 -0.55 8.29 8.07 1nd3A1 TYR 194 HA 0.05 0.16 0.70 -0.75 4.56 4.72 1nd3A1 TYR 194 HB2 -0.18 0.10 -0.31 -0.04 3.06 2.62 1nd3A1 TYR 194 HB3 -0.20 -0.13 -0.19 -0.04 2.98 2.41 1nd3A1 TYR 194 HD2 -0.45 0.06 -0.08 -0.04 7.15 6.64 1nd3A1 TYR 194 HE2 -0.19 0.04 -0.22 -0.04 6.85 6.44 1nd3A1 ASP 195 H -0.17 0.23 0.01 -0.55 8.40 7.92 1nd3A1 ASP 195 HA -0.22 0.11 0.65 -0.75 4.63 4.42 1nd3A1 ASP 195 HB2 -0.00 0.01 0.09 -0.04 2.71 2.77 1nd3A1 ASP 195 HB3 -0.05 0.02 0.21 -0.04 2.70 2.83 1nd3A1 GLY 196 H -0.60 0.42 -0.15 -0.55 8.43 7.55 1nd3A1 GLY 196 HA2 -0.06 0.16 0.73 -0.51 4.01 4.33 1nd3A1 GLY 196 HA3 -0.65 0.05 0.23 -0.51 4.01 3.12 1nd3A1 TYR 197 H 0.26 0.19 0.22 -0.55 8.29 8.41 1nd3A1 TYR 197 HA 0.16 0.40 1.09 -0.75 4.56 5.46 1nd3A1 TYR 197 HB2 0.06 0.12 0.14 -0.04 3.06 3.33 1nd3A1 TYR 197 HB3 0.06 -0.13 0.10 -0.04 2.98 2.97 1nd3A1 TYR 197 HD2 0.08 0.02 -0.31 -0.04 7.15 6.89 1nd3A1 TYR 197 HE2 -0.05 0.02 -0.13 -0.04 6.85 6.66 1nd3A1 ASP 198 H 0.19 0.28 0.20 -0.55 8.40 8.52 1nd3A1 ASP 198 HA 0.07 0.21 0.81 -0.75 4.63 4.98 1nd3A1 ASP 198 HB2 0.01 0.04 0.23 -0.04 2.71 2.94 1nd3A1 ASP 198 HB3 0.02 0.04 0.08 -0.04 2.70 2.80 1nd3A1 GLY 199 H 0.14 0.27 -0.25 -0.55 8.43 8.04 1nd3A1 GLY 199 HA2 0.02 0.12 0.34 -0.51 4.01 3.98 1nd3A1 GLY 199 HA3 0.01 0.00 0.41 -0.51 4.01 3.91 1nd3A1 ASP 200 H -0.04 0.14 0.09 -0.55 8.40 8.05 1nd3A1 ASP 200 HA -0.12 0.27 0.92 -0.75 4.63 4.95 1nd3A1 ASP 200 HB2 -0.05 0.02 0.21 -0.04 2.71 2.85 1nd3A1 ASP 200 HB3 -0.03 0.06 -0.04 -0.04 2.70 2.64 1nd3A1 THR 201 H -0.10 0.08 -0.02 -0.55 8.28 7.69 1nd3A1 THR 201 HA -0.05 0.32 1.00 -0.75 4.39 4.90 1nd3A1 THR 201 HB -0.18 -0.00 0.15 -0.04 4.32 4.24 1nd3A1 THR 201 HG23 -0.06 0.01 -0.11 -0.04 1.22 1.02 1nd3A1 TYR 202 H 0.08 0.19 0.14 -0.55 8.29 8.15 1nd3A1 TYR 202 HA -0.07 0.14 0.36 -0.75 4.56 4.23 1nd3A1 TYR 202 HB2 -0.03 0.05 0.13 -0.04 3.06 3.17 1nd3A1 TYR 202 HB3 -0.04 0.01 0.13 -0.04 2.98 3.04 1nd3A1 TYR 202 HD2 -0.02 0.01 -0.06 -0.04 7.15 7.04 1nd3A1 TYR 202 HE2 -0.01 0.02 -0.03 -0.04 6.85 6.78 1nd3A1 LYS 203 H -0.52 -0.08 -0.55 -0.55 8.42 6.71 1nd3A1 LYS 203 HA -0.11 0.30 0.88 -0.75 4.32 4.64 1nd3A1 LYS 203 HB2 -0.17 0.04 0.11 -0.04 1.87 1.80 1nd3A1 LYS 203 HB3 -0.55 -0.00 -0.05 -0.04 1.79 1.14 1nd3A1 LYS 203 HG2 -0.54 -0.13 -0.06 -0.04 1.46 0.69 1nd3A1 LYS 203 HG3 -0.22 0.02 -0.21 -0.04 1.46 1.02 1nd3A1 LYS 203 HD2 -0.18 -0.00 -0.04 -0.04 1.69 1.43 1nd3A1 LYS 203 HD3 -0.15 0.04 -0.03 -0.04 1.68 1.50 1nd3A1 LYS 203 HE2 -0.26 0.03 -0.03 -0.04 2.99 2.69 1nd3A1 LYS 203 HE3 -0.56 -0.05 -0.03 -0.04 2.99 2.32 1nd3A1 SER 204 H -0.09 0.42 -0.23 -0.55 8.46 8.00 1nd3A1 SER 204 HA 0.01 0.05 0.45 -0.75 4.49 4.24 1nd3A1 SER 204 HB2 0.01 0.17 -0.06 -0.04 3.95 4.03 1nd3A1 SER 204 HB3 0.13 -0.08 -0.05 -0.04 3.93 3.88 1nd3A1 ARG 205 H 0.08 0.05 0.16 -0.55 8.46 8.20 1nd3A1 ARG 205 HA 0.12 0.15 0.58 -0.75 4.34 4.44 1nd3A1 ARG 205 HB2 0.03 -0.06 0.08 -0.04 1.90 1.91 1nd3A1 ARG 205 HB3 0.02 0.06 0.02 -0.04 1.80 1.85 1nd3A1 ARG 205 HG2 0.02 0.04 0.01 -0.04 1.67 1.70 1nd3A1 ARG 205 HG3 0.02 -0.01 0.04 -0.04 1.67 1.68 1nd3A1 ARG 205 HD2 -0.03 0.01 -0.03 -0.04 3.22 3.13 1nd3A1 ARG 205 HD3 -0.02 0.01 -0.00 -0.04 3.22 3.16 1nd3A1 TYR 206 H 0.13 0.18 0.23 -0.55 8.29 8.29 1nd3A1 TYR 206 HA -0.46 0.32 1.06 -0.75 4.56 4.73 1nd3A1 TYR 206 HB2 -0.29 0.04 -0.06 -0.04 3.06 2.71 1nd3A1 TYR 206 HB3 -0.09 -0.04 0.12 -0.04 2.98 2.93 1nd3A1 TYR 206 HD2 -0.88 0.03 -0.06 -0.04 7.15 6.20 1nd3A1 TYR 206 HE2 -0.12 -0.03 -0.07 -0.04 6.85 6.59 1nd3A1 GLY 207 H -0.59 0.44 0.38 -0.55 8.43 8.11 1nd3A1 GLY 207 HA2 -0.39 0.19 0.56 -0.51 4.01 3.86 1nd3A1 GLY 207 HA3 -0.24 0.21 0.85 -0.51 4.01 4.32 1nd3A1 THR 208 H -0.06 0.25 0.22 -0.55 8.28 8.14 1nd3A1 THR 208 HA -0.15 0.03 0.33 -0.75 4.39 3.85 1nd3A1 THR 208 HB 0.02 0.03 0.06 -0.04 4.32 4.39 1nd3A1 THR 208 HG23 -0.00 0.04 -0.24 -0.04 1.22 0.97 1nd3A1 VAL 209 H -0.16 0.25 -0.38 -0.55 8.24 7.40 1nd3A1 VAL 209 HA -0.82 0.07 0.36 -0.75 4.13 2.98 1nd3A1 VAL 209 HB -0.19 0.04 0.06 -0.04 2.12 1.99 1nd3A1 VAL 209 HG13 -0.09 0.03 -0.21 -0.04 0.97 0.66 1nd3A1 VAL 209 HG23 -0.22 0.00 -0.02 -0.04 0.95 0.67 1nd3A1 VAL 210 H -0.18 0.46 -0.38 -0.55 8.24 7.58 1nd3A1 VAL 210 HA -0.14 0.06 0.37 -0.75 4.13 3.67 1nd3A1 VAL 210 HB -0.18 0.12 -0.06 -0.04 2.12 1.97 1nd3A1 VAL 210 HG13 -0.08 -0.00 -0.25 -0.04 0.97 0.60 1nd3A1 VAL 210 HG23 -0.01 -0.02 -0.21 -0.04 0.95 0.67 1nd3A1 THR 211 H -0.33 0.14 -0.25 -0.55 8.28 7.28 1nd3A1 THR 211 HA -0.25 0.25 1.00 -0.75 4.39 4.63 1nd3A1 THR 211 HB -0.29 -0.03 0.07 -0.04 4.32 4.03 1nd3A1 THR 211 HG23 -1.21 -0.00 -0.16 -0.04 1.22 -0.19 1nd3A1 ASN 212 H -0.23 0.55 0.02 -0.55 8.53 8.33 1nd3A1 ASN 212 HA -0.07 0.22 0.89 -0.75 4.76 5.05 1nd3A1 ASN 212 HB2 -0.12 0.07 0.12 -0.04 2.88 2.91 1nd3A1 ASN 212 HB3 -0.04 -0.06 0.19 -0.04 2.79 2.84 1nd3A1 ASN 212 HD21 0.05 0.41 0.08 -0.04 7.03 7.52 1nd3A1 ASN 212 HD22 -0.02 -0.11 0.03 -0.04 7.74 7.60 1nd3A1 ASP 213 H -0.13 0.20 -0.34 -0.55 8.40 7.59 1nd3A1 ASP 213 HA -0.14 0.05 0.58 -0.75 4.63 4.35 1nd3A1 ASP 213 HB2 -0.13 0.07 0.05 -0.04 2.71 2.66 1nd3A1 ASP 213 HB3 -0.10 0.03 0.12 -0.04 2.70 2.71 1nd3A1 MET 214 H -0.13 0.22 0.26 -0.55 8.47 8.27 1nd3A1 MET 214 HA -0.03 0.21 0.84 -0.75 4.52 4.79 1nd3A1 MET 214 HB2 -0.15 0.12 -0.02 -0.04 2.15 2.05 1nd3A1 MET 214 HB3 -0.13 -0.04 -0.10 -0.04 2.03 1.73 1nd3A1 MET 214 HG2 -0.15 -0.07 -0.11 -0.04 2.63 2.26 1nd3A1 MET 214 HG3 -0.05 0.01 0.02 -0.04 2.56 2.50 1nd3A1 MET 214 HE3 0.00 0.04 -0.08 -0.04 2.10 2.03 1nd3A1 GLY 215 H -0.10 -0.02 0.06 -0.55 8.43 7.82 1nd3A1 GLY 215 HA2 -0.09 -0.03 0.32 -0.51 4.01 3.70 1nd3A1 GLY 215 HA3 -0.03 0.24 0.81 -0.51 4.01 4.52 1nd3A1 THR 216 H -0.08 0.77 0.31 -0.55 8.28 8.73 1nd3A1 THR 216 HA -0.12 0.19 1.20 -0.75 4.39 4.90 1nd3A1 THR 216 HB -0.06 0.03 0.04 -0.04 4.32 4.29 1nd3A1 THR 216 HG23 0.00 -0.01 -0.23 -0.04 1.22 0.95 1nd3A1 LEU 217 H 0.06 0.63 0.36 -0.55 8.37 8.88 1nd3A1 LEU 217 HA 0.22 0.26 0.99 -0.75 4.35 5.07 1nd3A1 LEU 217 HB2 0.28 0.01 -0.01 -0.04 1.64 1.88 1nd3A1 LEU 217 HB3 0.43 -0.06 0.19 -0.04 1.64 2.16 1nd3A1 LEU 217 HG 0.34 -0.02 -0.37 -0.04 1.64 1.54 1nd3A1 LEU 217 HD13 0.28 0.05 -0.17 -0.04 0.93 1.04 1nd3A1 LEU 217 HD23 0.34 -0.02 -0.14 -0.04 0.89 1.03 1nd3A1 CYS 218 H 0.15 0.74 0.33 -0.55 8.50 9.17 1nd3A1 CYS 218 HA 0.24 0.21 1.12 -0.75 4.58 5.39 1nd3A1 CYS 218 HB2 -0.07 0.01 0.14 -0.04 2.97 3.01 1nd3A1 CYS 218 HB3 -0.00 0.04 0.04 -0.04 2.97 3.01 1nd3A1 SER 219 H 0.38 0.54 0.36 -0.55 8.46 9.19 1nd3A1 SER 219 HA 0.20 0.40 1.12 -0.75 4.49 5.46 1nd3A1 SER 219 HB2 -0.06 -0.00 0.04 -0.04 3.95 3.88 1nd3A1 SER 219 HB3 0.36 -0.05 -0.14 -0.04 3.93 4.06 1nd3A1 ARG 220 H -0.26 0.46 0.39 -0.55 8.46 8.50 1nd3A1 ARG 220 HA -0.08 0.19 0.79 -0.75 4.34 4.49 1nd3A1 ARG 220 HB2 -0.44 0.12 0.12 -0.04 1.90 1.65 1nd3A1 ARG 220 HB3 -0.75 -0.02 -0.15 -0.04 1.80 0.84 1nd3A1 ARG 220 HG2 -1.30 -0.03 -0.09 -0.04 1.67 0.20 1nd3A1 ARG 220 HG3 -0.57 -0.08 -0.42 -0.04 1.67 0.55 1nd3A1 ARG 220 HD2 -0.80 0.12 -0.09 -0.04 3.22 2.41 1nd3A1 ARG 220 HD3 -2.59 -0.04 -0.06 -0.04 3.22 0.49 1nd3A1 ILE 221 H -0.14 0.60 0.32 -0.55 8.25 8.48 1nd3A1 ILE 221 HA -0.06 0.02 0.79 -0.75 4.18 4.18 1nd3A1 ILE 221 HB -0.05 0.04 0.23 -0.04 1.89 2.07 1nd3A1 ILE 221 HG12 0.01 -0.04 -0.02 -0.04 1.49 1.40 1nd3A1 ILE 221 HG13 -0.06 0.06 0.06 -0.04 1.21 1.23 1nd3A1 ILE 221 HG23 0.08 -0.02 -0.01 -0.04 0.93 0.94 1nd3A1 ILE 221 HD13 0.01 -0.02 -0.01 -0.04 0.88 0.83 1nd3A1 VAL 222 H -0.06 0.59 0.42 -0.55 8.24 8.64 1nd3A1 VAL 222 HA -0.13 0.07 0.40 -0.75 4.13 3.72 1nd3A1 VAL 222 HB 0.01 -0.04 0.01 -0.04 2.12 2.06 1nd3A1 VAL 222 HG13 0.02 -0.02 -0.13 -0.04 0.97 0.81 1nd3A1 VAL 222 HG23 0.09 -0.00 -0.19 -0.04 0.95 0.80 1nd3A1 THR 223 H -0.02 0.05 0.08 -0.55 8.28 7.84 1nd3A1 THR 223 HA -0.00 -0.03 0.39 -0.75 4.39 4.00 1nd3A1 THR 223 HB 0.05 -0.04 0.04 -0.04 4.32 4.33 1nd3A1 THR 223 HG23 0.00 0.04 0.04 -0.04 1.22 1.27 1nd3A1 SER 224 H -0.00 0.01 0.16 -0.55 8.46 8.08 1nd3A1 SER 224 HA 0.09 0.16 0.54 -0.75 4.49 4.53 1nd3A1 SER 224 HB2 -0.04 -0.10 0.14 -0.04 3.95 3.91 1nd3A1 SER 224 HB3 -0.00 0.05 0.11 -0.04 3.93 4.05 1nd3A1 GLU 225 H -0.24 0.04 0.10 -0.55 8.60 7.95 1nd3A1 GLU 225 HA -1.53 0.02 0.32 -0.75 4.29 2.34 1nd3A1 GLU 225 HB2 -0.54 -0.07 0.11 -0.04 2.09 1.55 1nd3A1 GLU 225 HB3 -0.25 -0.02 0.08 -0.04 1.99 1.77 1nd3A1 GLU 225 HG2 -0.21 0.02 -0.34 -0.04 2.34 1.77 1nd3A1 GLU 225 HG3 -0.44 0.06 -0.03 -0.04 2.34 1.89 1nd3A1 GLN 226 H -0.39 0.15 0.12 -0.55 8.47 7.80 1nd3A1 GLN 226 HA -0.14 0.16 0.85 -0.75 4.36 4.49 1nd3A1 GLN 226 HB2 -0.05 0.16 -0.08 -0.04 2.15 2.14 1nd3A1 GLN 226 HB3 -0.09 -0.14 0.03 -0.04 2.02 1.79 1nd3A1 GLN 226 HG2 -0.09 0.12 -0.22 -0.04 2.40 2.17 1nd3A1 GLN 226 HG3 -0.08 0.05 -0.09 -0.04 2.39 2.22 1nd3A1 GLN 226 HE21 0.03 0.28 -0.11 -0.04 6.97 7.12 1nd3A1 GLN 226 HE22 0.04 -0.01 -0.10 -0.04 7.69 7.58 1nd3A1 LEU 227 H -0.14 0.11 0.08 -0.55 8.37 7.88 1nd3A1 LEU 227 HA -0.05 0.07 0.33 -0.75 4.35 3.95 1nd3A1 LEU 227 HB2 -0.13 0.02 0.10 -0.04 1.64 1.59 1nd3A1 LEU 227 HB3 -0.32 -0.07 0.11 -0.04 1.64 1.31 1nd3A1 LEU 227 HG 0.07 0.02 -0.25 -0.04 1.64 1.44 1nd3A1 LEU 227 HD13 -0.00 0.01 0.02 -0.04 0.93 0.91 1nd3A1 LEU 227 HD23 -0.14 -0.00 -0.02 -0.04 0.89 0.69 1nd3A1 HIS 228 H -0.09 0.00 -0.17 -0.55 8.41 7.61 1nd3A1 HIS 228 HA 0.02 0.12 0.67 -0.75 4.63 4.70 1nd3A1 HIS 228 HB2 0.05 -0.00 -0.05 -0.04 3.26 3.22 1nd3A1 HIS 228 HB3 0.06 0.02 -0.07 -0.04 3.20 3.18 1nd3A1 HIS 228 HD2 0.02 0.09 -0.26 -0.04 6.97 6.77 1nd3A1 HIS 228 HE1 0.32 0.03 -0.03 -0.04 7.75 8.03 1nd3A1 LYS 229 H 0.10 0.12 0.16 -0.55 8.42 8.24 1nd3A1 LYS 229 HA 0.11 0.07 0.52 -0.75 4.32 4.27 1nd3A1 LYS 229 HB2 0.05 -0.06 0.08 -0.04 1.87 1.90 1nd3A1 LYS 229 HB3 0.08 0.20 0.10 -0.04 1.79 2.12 1nd3A1 LYS 229 HG2 0.08 -0.04 -0.11 -0.04 1.46 1.36 1nd3A1 LYS 229 HG3 0.07 -0.02 0.07 -0.04 1.46 1.54 1nd3A1 LYS 229 HD2 0.04 0.02 0.03 -0.04 1.69 1.74 1nd3A1 LYS 229 HD3 0.06 -0.07 -0.28 -0.04 1.68 1.36 1nd3A1 LYS 229 HE2 0.04 -0.06 0.03 -0.04 2.99 2.97 1nd3A1 LYS 229 HE3 0.04 0.12 0.06 -0.04 2.99 3.16 1nd3A1 VAL 230 H 0.10 0.17 0.27 -0.55 8.24 8.23 1nd3A1 VAL 230 HA 0.05 0.16 1.07 -0.75 4.13 4.66 1nd3A1 VAL 230 HB 0.05 -0.01 -0.01 -0.04 2.12 2.11 1nd3A1 VAL 230 HG13 0.07 0.03 -0.20 -0.04 0.97 0.83 1nd3A1 VAL 230 HG23 0.09 -0.01 -0.09 -0.04 0.95 0.90 1nd3A1 LYS 231 H 0.03 0.52 0.28 -0.55 8.42 8.70 1nd3A1 LYS 231 HA 0.02 0.25 1.08 -0.75 4.32 4.92 1nd3A1 LYS 231 HB2 0.01 0.01 -0.01 -0.04 1.87 1.84 1nd3A1 LYS 231 HB3 0.01 -0.04 0.19 -0.04 1.79 1.91 1nd3A1 LYS 231 HG2 -0.00 0.01 -0.32 -0.04 1.46 1.11 1nd3A1 LYS 231 HG3 -0.00 -0.01 -0.10 -0.04 1.46 1.30 1nd3A1 LYS 231 HD2 -0.00 0.00 -0.06 -0.04 1.69 1.59 1nd3A1 LYS 231 HD3 -0.00 -0.01 -0.06 -0.04 1.68 1.57 1nd3A1 LYS 231 HE2 -0.02 0.01 -0.14 -0.04 2.99 2.80 1nd3A1 LYS 231 HE3 -0.02 -0.01 -0.11 -0.04 2.99 2.81 1nd3A1 VAL 232 H 0.03 0.67 0.26 -0.55 8.24 8.64 1nd3A1 VAL 232 HA 0.05 0.25 1.03 -0.75 4.13 4.71 1nd3A1 VAL 232 HB 0.05 0.01 0.12 -0.04 2.12 2.26 1nd3A1 VAL 232 HG13 0.10 -0.01 -0.30 -0.04 0.97 0.72 1nd3A1 VAL 232 HG23 0.08 -0.01 -0.12 -0.04 0.95 0.85 1nd3A1 VAL 233 H 0.01 0.58 0.30 -0.55 8.24 8.58 1nd3A1 VAL 233 HA -0.04 0.38 1.10 -0.75 4.13 4.81 1nd3A1 VAL 233 HB -0.03 -0.01 0.17 -0.04 2.12 2.21 1nd3A1 VAL 233 HG13 -0.10 0.00 -0.25 -0.04 0.97 0.59 1nd3A1 VAL 233 HG23 -0.03 -0.01 -0.16 -0.04 0.95 0.71 1nd3A1 THR 234 H -0.05 0.58 0.17 -0.55 8.28 8.43 1nd3A1 THR 234 HA -0.08 0.22 0.92 -0.75 4.39 4.69 1nd3A1 THR 234 HB 0.03 -0.05 0.02 -0.04 4.32 4.28 1nd3A1 THR 234 HG23 -0.27 0.00 -0.34 -0.04 1.22 0.57 1nd3A1 ARG 235 H -0.10 0.64 0.20 -0.55 8.46 8.65 1nd3A1 ARG 235 HA -0.27 0.20 1.06 -0.75 4.34 4.57 1nd3A1 ARG 235 HB2 0.06 0.04 0.20 -0.04 1.90 2.16 1nd3A1 ARG 235 HB3 -0.24 0.00 0.04 -0.04 1.80 1.56 1nd3A1 ARG 235 HG2 -0.18 -0.03 -0.02 -0.04 1.67 1.39 1nd3A1 ARG 235 HG3 -0.09 0.03 -0.13 -0.04 1.67 1.44 1nd3A1 ARG 235 HD2 0.00 0.03 -0.01 -0.04 3.22 3.20 1nd3A1 ARG 235 HD3 -0.04 -0.02 -0.02 -0.04 3.22 3.09 1nd3A1 ILE 236 H -0.33 0.55 0.32 -0.55 8.25 8.23 1nd3A1 ILE 236 HA -0.12 0.22 0.86 -0.75 4.18 4.39 1nd3A1 ILE 236 HB -0.19 -0.13 0.08 -0.04 1.89 1.61 1nd3A1 ILE 236 HG12 -0.17 0.00 -0.12 -0.04 1.49 1.16 1nd3A1 ILE 236 HG13 -0.06 -0.00 -0.13 -0.04 1.21 0.98 1nd3A1 ILE 236 HG23 -0.01 0.02 -0.18 -0.04 0.93 0.73 1nd3A1 ILE 236 HD13 -0.12 0.01 -0.28 -0.04 0.88 0.45 1nd3A1 TYR 237 H 0.06 0.77 0.40 -0.55 8.29 8.97 1nd3A1 TYR 237 HA -0.06 0.23 1.06 -0.75 4.56 5.04 1nd3A1 TYR 237 HB2 -0.14 0.02 0.07 -0.04 3.06 2.97 1nd3A1 TYR 237 HB3 -0.10 -0.01 -0.15 -0.04 2.98 2.68 1nd3A1 TYR 237 HD2 -0.14 0.11 -0.33 -0.04 7.15 6.75 1nd3A1 TYR 237 HE2 -0.15 -0.01 -0.10 -0.04 6.85 6.55 1nd3A1 HIS 238 H 0.10 0.64 0.38 -0.55 8.41 8.99 1nd3A1 HIS 238 HA -0.03 0.33 1.08 -0.75 4.63 5.25 1nd3A1 HIS 238 HB2 -0.02 -0.03 -0.13 -0.04 3.26 3.04 1nd3A1 HIS 238 HB3 -0.02 0.00 0.04 -0.04 3.20 3.18 1nd3A1 HIS 238 HD2 0.01 -0.02 -0.12 -0.04 6.97 6.80 1nd3A1 HIS 238 HE1 -0.22 -0.00 -0.27 -0.04 7.75 7.22 1nd3A1 LYS 239 H -0.74 0.30 0.26 -0.55 8.42 7.68 1nd3A1 LYS 239 HA -0.09 0.24 0.63 -0.75 4.32 4.34 1nd3A1 LYS 239 HB2 -0.10 -0.05 -0.34 -0.04 1.87 1.34 1nd3A1 LYS 239 HB3 -0.18 0.00 -0.02 -0.04 1.79 1.55 1nd3A1 LYS 239 HG2 -0.13 0.09 -0.44 -0.04 1.46 0.93 1nd3A1 LYS 239 HG3 -0.10 -0.00 -0.46 -0.04 1.46 0.85 1nd3A1 LYS 239 HD2 -0.08 -0.08 -0.14 -0.04 1.69 1.34 1nd3A1 LYS 239 HD3 -0.10 -0.06 -0.15 -0.04 1.68 1.33 1nd3A1 LYS 239 HE2 -0.09 -0.03 -0.13 -0.04 2.99 2.70 1nd3A1 LYS 239 HE3 -0.07 0.25 -0.04 -0.04 2.99 3.08 1nd3A1 ALA 240 H -0.09 0.47 0.21 -0.55 8.40 8.45 1nd3A1 ALA 240 HA -0.06 0.27 0.86 -0.75 4.34 4.65 1nd3A1 ALA 240 HB3 -0.29 0.00 -0.03 -0.04 1.41 1.05 1nd3A1 LYS 241 H 0.04 0.64 0.27 -0.55 8.42 8.81 1nd3A1 LYS 241 HA -0.17 0.16 0.84 -0.75 4.32 4.40 1nd3A1 LYS 241 HB2 -0.49 -0.04 -0.09 -0.04 1.87 1.21 1nd3A1 LYS 241 HB3 -0.83 -0.04 -0.03 -0.04 1.79 0.85 1nd3A1 LYS 241 HG2 -0.16 0.12 -0.28 -0.04 1.46 1.10 1nd3A1 LYS 241 HG3 -0.15 0.04 -0.47 -0.04 1.46 0.83 1nd3A1 LYS 241 HD2 -0.13 -0.02 -0.11 -0.04 1.69 1.39 1nd3A1 LYS 241 HD3 -0.09 0.01 -0.16 -0.04 1.68 1.40 1nd3A1 LYS 241 HE2 -0.06 0.04 -0.34 -0.04 2.99 2.58 1nd3A1 LYS 241 HE3 -0.13 -0.04 -0.17 -0.04 2.99 2.61 1nd3A1 HIS 242 H -0.04 0.15 0.14 -0.55 8.41 8.12 1nd3A1 HIS 242 HA 0.02 0.02 0.35 -0.75 4.63 4.26 1nd3A1 HIS 242 HB2 0.07 0.09 0.29 -0.04 3.26 3.67 1nd3A1 HIS 242 HB3 0.03 0.01 0.15 -0.04 3.20 3.35 1nd3A1 HIS 242 HD2 0.02 0.02 0.03 -0.04 6.97 6.99 1nd3A1 HIS 242 HE1 0.05 0.02 -0.08 -0.04 7.75 7.70 1nd3A1 THR 243 H 0.04 -0.01 -0.07 -0.55 8.28 7.69 1nd3A1 THR 243 HA 0.13 0.41 0.74 -0.75 4.39 4.92 1nd3A1 THR 243 HB -0.05 -0.10 -0.21 -0.04 4.32 3.92 1nd3A1 THR 243 HG23 0.04 0.01 -0.21 -0.04 1.22 1.03 1nd3A1 LYS 244 H -0.00 0.55 0.36 -0.55 8.42 8.77 1nd3A1 LYS 244 HA -0.38 0.07 0.75 -0.75 4.32 4.00 1nd3A1 LYS 244 HB2 -0.23 0.03 0.14 -0.04 1.87 1.77 1nd3A1 LYS 244 HB3 -1.08 -0.00 0.01 -0.04 1.79 0.67 1nd3A1 LYS 244 HG2 -0.26 0.01 0.09 -0.04 1.46 1.27 1nd3A1 LYS 244 HG3 -0.11 0.05 -0.31 -0.04 1.46 1.04 1nd3A1 LYS 244 HD2 0.01 0.01 -0.03 -0.04 1.69 1.63 1nd3A1 LYS 244 HD3 -0.19 -0.02 -0.01 -0.04 1.68 1.42 1nd3A1 LYS 244 HE2 -0.08 -0.01 -0.01 -0.04 2.99 2.85 1nd3A1 LYS 244 HE3 -0.03 0.02 -0.05 -0.04 2.99 2.89 1nd3A1 ALA 245 H -0.66 0.23 0.20 -0.55 8.40 7.63 1nd3A1 ALA 245 HA -0.06 0.27 1.05 -0.75 4.34 4.84 1nd3A1 ALA 245 HB3 -0.76 0.01 -0.01 -0.04 1.41 0.61 1nd3A1 TRP 246 H 0.55 0.65 0.33 -0.55 7.97 8.96 1nd3A1 TRP 246 HA 0.13 0.18 0.99 -0.75 4.62 5.17 1nd3A1 TRP 246 HB2 0.33 -0.04 0.04 -0.04 3.23 3.51 1nd3A1 TRP 246 HB3 0.20 -0.00 0.04 -0.04 3.23 3.43 1nd3A1 TRP 246 HD1 0.05 -0.01 0.01 -0.04 7.22 7.23 1nd3A1 TRP 246 HE1 -0.01 -0.00 -0.05 -0.04 10.20 10.09 1nd3A1 TRP 246 HE3 0.12 0.09 -0.42 -0.04 7.59 7.34 1nd3A1 TRP 246 HZ2 -0.06 0.01 -0.08 -0.04 7.44 7.27 1nd3A1 TRP 246 HZ3 -0.07 -0.05 -0.24 -0.04 7.13 6.73 1nd3A1 TRP 246 HH2 -0.14 0.06 -0.07 -0.04 7.19 7.00 1nd3A1 CYS 247 H 0.33 0.12 0.17 -0.55 8.50 8.57 1nd3A1 CYS 247 HA 0.18 0.07 0.45 -0.75 4.58 4.52 1nd3A1 CYS 247 HB2 0.18 -0.02 0.12 -0.04 2.97 3.20 1nd3A1 CYS 247 HB3 0.12 0.10 0.11 -0.04 2.97 3.25 1nd3A1 PRO 248 HA -0.06 0.31 0.61 -0.51 4.44 4.78 1nd3A1 PRO 248 HB2 -0.10 0.08 0.04 -0.04 2.28 2.27 1nd3A1 PRO 248 HB3 0.01 -0.01 0.11 -0.04 2.02 2.09 1nd3A1 PRO 248 HG2 0.02 0.03 0.05 -0.04 2.03 2.08 1nd3A1 PRO 248 HG3 0.05 0.00 0.06 -0.04 2.03 2.10 1nd3A1 PRO 248 HD2 0.11 0.01 0.22 -0.04 3.68 3.99 1nd3A1 PRO 248 HD3 0.17 0.06 0.10 -0.04 3.65 3.94 1nd3A1 ARG 249 H -0.18 0.57 0.13 -0.55 8.46 8.42 1nd3A1 ARG 249 HA -0.08 0.08 0.67 -0.75 4.34 4.26 1nd3A1 ARG 249 HB2 -0.17 0.05 0.05 -0.04 1.90 1.79 1nd3A1 ARG 249 HB3 -0.12 -0.03 -0.11 -0.04 1.80 1.50 1nd3A1 ARG 249 HG2 -0.05 -0.10 -0.57 -0.04 1.67 0.91 1nd3A1 ARG 249 HG3 -0.09 0.27 -0.21 -0.04 1.67 1.60 1nd3A1 ARG 249 HD2 -0.12 -0.03 -0.26 -0.04 3.22 2.77 1nd3A1 ARG 249 HD3 -0.02 0.11 -0.48 -0.04 3.22 2.79 1nd3A1 PRO 250 HA -0.07 0.06 0.49 -0.51 4.44 4.41 1nd3A1 PRO 250 HB2 -0.06 0.01 0.01 -0.04 2.28 2.19 1nd3A1 PRO 250 HB3 -0.05 0.01 0.08 -0.04 2.02 2.01 1nd3A1 PRO 250 HG2 -0.06 -0.02 0.06 -0.04 2.03 1.97 1nd3A1 PRO 250 HG3 -0.06 0.02 0.06 -0.04 2.03 2.01 1nd3A1 PRO 250 HD2 -0.12 0.09 0.16 -0.04 3.68 3.77 1nd3A1 PRO 250 HD3 -0.08 0.11 0.19 -0.04 3.65 3.83 1nd3A1 PRO 251 HA 0.01 0.15 0.46 -0.51 4.44 4.54 1nd3A1 PRO 251 HB2 -0.02 0.01 -0.07 -0.04 2.28 2.16 1nd3A1 PRO 251 HB3 0.00 0.03 0.07 -0.04 2.02 2.08 1nd3A1 PRO 251 HG2 -0.04 -0.02 0.06 -0.04 2.03 1.99 1nd3A1 PRO 251 HG3 -0.06 0.10 0.09 -0.04 2.03 2.13 1nd3A1 PRO 251 HD2 -0.04 0.03 0.18 -0.04 3.68 3.80 1nd3A1 PRO 251 HD3 -0.06 0.11 0.25 -0.04 3.65 3.91 1nd3A1 ARG 252 H 0.05 0.14 0.13 -0.55 8.46 8.22 1nd3A1 ARG 252 HA -0.04 -0.00 0.43 -0.75 4.34 3.97 1nd3A1 ARG 252 HB2 0.05 0.04 0.14 -0.04 1.90 2.09 1nd3A1 ARG 252 HB3 -0.10 -0.04 0.14 -0.04 1.80 1.75 1nd3A1 ARG 252 HG2 -1.20 -0.08 -0.02 -0.04 1.67 0.33 1nd3A1 ARG 252 HG3 -0.37 0.10 -0.14 -0.04 1.67 1.23 1nd3A1 ARG 252 HD2 -0.10 -0.10 0.09 -0.04 3.22 3.08 1nd3A1 ARG 252 HD3 -0.00 -0.02 0.03 -0.04 3.22 3.20 1nd3A1 ALA 253 H -0.11 0.06 0.22 -0.55 8.40 8.03 1nd3A1 ALA 253 HA -0.08 0.19 0.86 -0.75 4.34 4.55 1nd3A1 ALA 253 HB3 -0.09 -0.01 0.08 -0.04 1.41 1.35 1nd3A1 VAL 254 H -0.18 0.09 0.09 -0.55 8.24 7.69 1nd3A1 VAL 254 HA -0.12 0.36 0.99 -0.75 4.13 4.61 1nd3A1 VAL 254 HB -0.10 -0.01 0.19 -0.04 2.12 2.16 1nd3A1 VAL 254 HG13 -0.22 0.01 -0.13 -0.04 0.97 0.59 1nd3A1 VAL 254 HG23 -0.25 0.01 -0.04 -0.04 0.95 0.63 1nd3A1 GLN 255 H -0.07 0.13 0.17 -0.55 8.47 8.16 1nd3A1 GLN 255 HA -0.15 0.02 0.40 -0.75 4.36 3.88 1nd3A1 GLN 255 HB2 -0.02 -0.05 0.12 -0.04 2.15 2.15 1nd3A1 GLN 255 HB3 -0.01 0.12 0.09 -0.04 2.02 2.18 1nd3A1 GLN 255 HG2 -0.04 -0.01 0.05 -0.04 2.40 2.36 1nd3A1 GLN 255 HG3 -0.04 0.04 0.08 -0.04 2.39 2.43 1nd3A1 GLN 255 HE21 -0.01 -0.03 0.01 -0.04 6.97 6.89 1nd3A1 GLN 255 HE22 -0.02 0.05 0.03 -0.04 7.69 7.70 1nd3A1 TYR 256 H 0.03 0.03 0.18 -0.55 8.29 7.97 1nd3A1 TYR 256 HA 0.03 0.20 0.63 -0.75 4.56 4.67 1nd3A1 TYR 256 HB2 -0.01 -0.07 0.05 -0.04 3.06 2.98 1nd3A1 TYR 256 HB3 -0.01 0.03 -0.01 -0.04 2.98 2.95 1nd3A1 TYR 256 HD2 0.02 -0.02 0.06 -0.04 7.15 7.17 1nd3A1 TYR 256 HE2 0.05 0.02 0.02 -0.04 6.85 6.89 1nd3A1 SER 257 H 0.13 0.18 0.17 -0.55 8.46 8.40 1nd3A1 SER 257 HA -0.14 0.18 0.91 -0.75 4.49 4.69 1nd3A1 SER 257 HB2 0.04 0.02 -0.03 -0.04 3.95 3.94 1nd3A1 SER 257 HB3 -0.32 -0.05 -0.12 -0.04 3.93 3.40 1nd3A1 HIS 258 H 0.06 0.20 0.18 -0.55 8.41 8.31 1nd3A1 HIS 258 HA 0.02 0.18 0.80 -0.75 4.63 4.89 1nd3A1 HIS 258 HB2 0.04 -0.02 -0.04 -0.04 3.26 3.20 1nd3A1 HIS 258 HB3 0.03 -0.01 0.10 -0.04 3.20 3.28 1nd3A1 HIS 258 HD2 0.03 -0.01 0.04 -0.04 6.97 6.98 1nd3A1 HIS 258 HE1 0.03 -0.02 -0.10 -0.04 7.75 7.62 1nd3A1 THR 259 H 0.09 0.12 0.13 -0.55 8.28 8.07 1nd3A1 THR 259 HA -0.16 0.16 0.55 -0.75 4.39 4.18 1nd3A1 THR 259 HB -0.41 -0.04 0.04 -0.04 4.32 3.87 1nd3A1 THR 259 HG23 -0.04 0.02 -0.11 -0.04 1.22 1.05 1nd3A1 HIS 260 H -0.35 0.16 0.18 -0.55 8.41 7.85 1nd3A1 HIS 260 HA -0.10 0.05 0.34 -0.75 4.63 4.17 1nd3A1 HIS 260 HB2 -0.04 0.25 -0.08 -0.04 3.26 3.35 1nd3A1 HIS 260 HB3 -0.07 -0.23 0.18 -0.04 3.20 3.04 1nd3A1 HIS 260 HD2 -0.07 0.04 -0.16 -0.04 6.97 6.73 1nd3A1 HIS 260 HE1 -0.15 0.09 0.02 -0.04 7.75 7.66 1nd3A1 THR 261 H 0.03 0.34 -0.30 -0.55 8.28 7.81 1nd3A1 THR 261 HA 0.07 0.11 0.85 -0.75 4.39 4.66 1nd3A1 THR 261 HB 0.10 0.13 -0.16 -0.04 4.32 4.34 1nd3A1 THR 261 HG23 0.15 0.03 -0.20 -0.04 1.22 1.17 1nd3A1 THR 262 H 0.15 0.13 0.15 -0.55 8.28 8.16 1nd3A1 THR 262 HA 0.24 0.23 0.73 -0.75 4.39 4.85 1nd3A1 THR 262 HB 0.25 0.05 0.15 -0.04 4.32 4.74 1nd3A1 THR 262 HG23 0.34 0.00 -0.00 -0.04 1.22 1.52 1nd3A1 ASN 263 H 0.15 -0.07 -0.30 -0.55 8.53 7.76 1nd3A1 ASN 263 HA 0.02 0.03 0.35 -0.75 4.76 4.40 1nd3A1 ASN 263 HB2 0.16 -0.05 -0.03 -0.04 2.88 2.93 1nd3A1 ASN 263 HB3 0.06 0.06 -0.01 -0.04 2.79 2.86 1nd3A1 ASN 263 HD21 0.07 0.02 0.00 -0.04 7.03 7.08 1nd3A1 ASN 263 HD22 0.11 0.01 -0.03 -0.04 7.74 7.79 1nd3A1 TYR 264 H -0.30 0.19 0.21 -0.55 8.29 7.84 1nd3A1 TYR 264 HA 0.03 0.14 0.63 -0.75 4.56 4.61 1nd3A1 TYR 264 HB2 -0.00 0.04 0.11 -0.04 3.06 3.17 1nd3A1 TYR 264 HB3 0.02 0.18 -0.12 -0.04 2.98 3.02 1nd3A1 TYR 264 HD2 0.03 0.21 -0.28 -0.04 7.15 7.07 1nd3A1 TYR 264 HE2 0.02 -0.03 -0.09 -0.04 6.85 6.72 1nd3A1 LYS 265 H 0.16 0.23 0.13 -0.55 8.42 8.39 1nd3A1 LYS 265 HA 0.05 0.14 0.82 -0.75 4.32 4.58 1nd3A1 LYS 265 HB2 0.05 0.02 0.01 -0.04 1.87 1.91 1nd3A1 LYS 265 HB3 0.04 -0.01 -0.01 -0.04 1.79 1.77 1nd3A1 LYS 265 HG2 0.04 0.02 -0.07 -0.04 1.46 1.40 1nd3A1 LYS 265 HG3 0.04 -0.02 -0.13 -0.04 1.46 1.31 1nd3A1 LYS 265 HD2 0.02 0.02 -0.04 -0.04 1.69 1.64 1nd3A1 LYS 265 HD3 0.02 -0.02 -0.04 -0.04 1.68 1.60 1nd3A1 LYS 265 HE2 0.03 -0.02 -0.04 -0.04 2.99 2.91 1nd3A1 LYS 265 HE3 -0.02 0.03 -0.05 -0.04 2.99 2.91 1nd3A1 LEU 266 H 0.06 0.26 0.14 -0.55 8.37 8.29 1nd3A1 LEU 266 HA 0.08 0.13 0.78 -0.75 4.35 4.59 1nd3A1 LEU 266 HB2 0.12 -0.03 0.01 -0.04 1.64 1.69 1nd3A1 LEU 266 HB3 0.07 0.09 -0.06 -0.04 1.64 1.71 1nd3A1 LEU 266 HG 0.39 0.04 -0.17 -0.04 1.64 1.85 1nd3A1 LEU 266 HD13 0.12 -0.00 -0.04 -0.04 0.93 0.97 1nd3A1 LEU 266 HD23 0.04 0.02 0.09 -0.04 0.89 0.99 1nd3A1 SER 267 H 0.01 0.11 0.01 -0.55 8.46 8.05 1nd3A1 SER 267 HA 0.01 0.19 0.66 -0.75 4.49 4.59 1nd3A1 SER 267 HB2 -0.01 -0.08 0.13 -0.04 3.95 3.95 1nd3A1 SER 267 HB3 -0.01 0.08 -0.00 -0.04 3.93 3.96 1nd3A1 SER 268 H -0.00 0.14 0.12 -0.55 8.46 8.18 1nd3A1 SER 268 HA 0.01 0.15 0.48 -0.75 4.49 4.38 1nd3A1 SER 268 HB2 0.01 0.03 0.05 -0.04 3.95 4.00 1nd3A1 SER 268 HB3 0.01 0.04 0.11 -0.04 3.93 4.04 1nd3A1 GLU 269 H -0.02 0.07 -0.22 -0.55 8.60 7.89 1nd3A1 GLU 269 HA 0.04 0.21 0.86 -0.75 4.29 4.64 1nd3A1 GLU 269 HB2 -0.06 -0.01 0.15 -0.04 2.09 2.13 1nd3A1 GLU 269 HB3 -0.04 0.00 0.10 -0.04 1.99 2.01 1nd3A1 GLU 269 HG2 0.02 -0.05 -0.18 -0.04 2.34 2.09 1nd3A1 GLU 269 HG3 0.05 0.04 -0.01 -0.04 2.34 2.39 1nd3A1 VAL 270 H 0.02 0.32 -0.11 -0.55 8.24 7.93 1nd3A1 VAL 270 HA -0.03 0.00 0.27 -0.75 4.13 3.62 1nd3A1 VAL 270 HB 0.00 0.04 0.04 -0.04 2.12 2.16 1nd3A1 VAL 270 HG13 0.03 0.03 0.00 -0.04 0.97 0.99 1nd3A1 VAL 270 HG23 0.04 0.02 -0.06 -0.04 0.95 0.91 1nd3A1 HIS 271 H 0.11 0.08 -0.32 -0.55 8.41 7.73 1nd3A1 HIS 271 HA -0.02 0.08 0.37 -0.75 4.63 4.31 1nd3A1 HIS 271 HB2 -0.01 0.12 0.10 -0.04 3.26 3.43 1nd3A1 HIS 271 HB3 -0.01 -0.07 0.06 -0.04 3.20 3.14 1nd3A1 HIS 271 HD2 -0.01 0.10 -0.12 -0.04 6.97 6.90 1nd3A1 HIS 271 HE1 -0.00 -0.03 -0.02 -0.04 7.75 7.65 1nd3A1 ASN 272 H -0.36 0.38 -0.38 -0.55 8.53 7.62 1nd3A1 ASN 272 HA -0.19 0.20 0.64 -0.75 4.76 4.66 1nd3A1 ASN 272 HB2 -0.21 0.04 0.08 -0.04 2.88 2.75 1nd3A1 ASN 272 HB3 -0.14 -0.02 0.07 -0.04 2.79 2.67 1nd3A1 ASN 272 HD21 -0.21 -0.04 0.02 -0.04 7.03 6.76 1nd3A1 ASN 272 HD22 -0.23 -0.01 0.09 -0.04 7.74 7.55 1nd3A1 ASP 273 H -0.09 0.45 -0.12 -0.55 8.40 8.09 1nd3A1 ASP 273 HA -0.05 0.11 0.73 -0.75 4.63 4.66 1nd3A1 ASP 273 HB2 -0.04 0.10 0.15 -0.04 2.71 2.87 1nd3A1 ASP 273 HB3 -0.04 0.02 0.19 -0.04 2.70 2.84 1nd3A1 VAL 274 H -0.04 0.22 -0.20 -0.55 8.24 7.67 1nd3A1 VAL 274 HA -0.06 0.40 1.03 -0.75 4.13 4.75 1nd3A1 VAL 274 HB -0.04 -0.10 0.14 -0.04 2.12 2.07 1nd3A1 VAL 274 HG13 -0.07 0.01 -0.15 -0.04 0.97 0.71 1nd3A1 VAL 274 HG23 -0.00 0.02 -0.01 -0.04 0.95 0.91 1nd3A1 ALA 275 H -0.04 0.20 0.17 -0.55 8.40 8.19 1nd3A1 ALA 275 HA -0.01 0.15 0.46 -0.75 4.34 4.19 1nd3A1 ALA 275 HB3 -0.02 -0.00 0.09 -0.04 1.41 1.43 1nd3A1 ILE 276 H -0.01 -0.04 -0.36 -0.55 8.25 7.30 1nd3A1 ILE 276 HA -0.00 0.02 0.42 -0.75 4.18 3.86 1nd3A1 ILE 276 HB 0.01 -0.01 0.01 -0.04 1.89 1.85 1nd3A1 ILE 276 HG12 -0.01 0.03 -0.01 -0.04 1.49 1.46 1nd3A1 ILE 276 HG13 -0.02 -0.07 0.02 -0.04 1.21 1.10 1nd3A1 ILE 276 HG23 -0.00 -0.00 -0.21 -0.04 0.93 0.67 1nd3A1 ILE 276 HD13 -0.01 -0.00 -0.03 -0.04 0.88 0.79 1nd3A1 ARG 277 H 0.00 0.11 0.17 -0.55 8.46 8.19 1nd3A1 ARG 277 HA 0.03 0.23 0.82 -0.75 4.34 4.67 1nd3A1 ARG 277 HB2 -0.00 -0.06 0.12 -0.04 1.90 1.92 1nd3A1 ARG 277 HB3 0.00 0.03 0.01 -0.04 1.80 1.80 1nd3A1 ARG 277 HG2 0.02 0.06 -0.06 -0.04 1.67 1.64 1nd3A1 ARG 277 HG3 0.00 0.10 0.02 -0.04 1.67 1.76 1nd3A1 ARG 277 HD2 -0.00 -0.04 0.02 -0.04 3.22 3.16 1nd3A1 ARG 277 HD3 0.00 -0.03 0.00 -0.04 3.22 3.16 1nd3A1 PRO 278 HA -0.05 -0.03 0.39 -0.51 4.44 4.24 1nd3A1 PRO 278 HB2 -0.11 -0.01 0.01 -0.04 2.28 2.13 1nd3A1 PRO 278 HB3 -0.15 0.01 0.04 -0.04 2.02 1.88 1nd3A1 PRO 278 HG2 -0.42 -0.01 0.05 -0.04 2.03 1.61 1nd3A1 PRO 278 HG3 -0.21 0.01 0.04 -0.04 2.03 1.83 1nd3A1 PRO 278 HD2 -0.01 0.06 0.17 -0.04 3.68 3.86 1nd3A1 PRO 278 HD3 0.06 0.35 0.27 -0.04 3.65 4.29 1nd3A1 ARG 279 H -0.03 0.07 0.16 -0.55 8.46 8.11 1nd3A1 ARG 279 HA -0.02 0.17 0.74 -0.75 4.34 4.48 1nd3A1 ARG 279 HB2 -0.02 -0.09 -0.04 -0.04 1.90 1.72 1nd3A1 ARG 279 HB3 -0.02 0.07 0.09 -0.04 1.80 1.91 1nd3A1 ARG 279 HG2 -0.02 0.11 -0.01 -0.04 1.67 1.71 1nd3A1 ARG 279 HG3 -0.02 -0.03 0.05 -0.04 1.67 1.62 1nd3A1 ARG 279 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.15 1nd3A1 ARG 279 HD3 -0.01 -0.08 -0.06 -0.04 3.22 3.03 1nd3A1 THR 280 H -0.02 0.18 0.18 -0.55 8.28 8.06 1nd3A1 THR 280 HA -0.03 0.09 0.43 -0.75 4.39 4.13 1nd3A1 THR 280 HB -0.01 -0.08 0.15 -0.04 4.32 4.34 1nd3A1 THR 280 HG23 -0.01 -0.01 -0.06 -0.04 1.22 1.10 1nd3A1 ASN 281 H -0.02 0.25 0.06 -0.55 8.53 8.28 1nd3A1 ASN 281 HA -0.02 0.18 0.34 -0.75 4.76 4.51 1nd3A1 ASN 281 HB2 -0.01 -0.09 0.15 -0.04 2.88 2.89 1nd3A1 ASN 281 HB3 -0.01 0.24 0.01 -0.04 2.79 2.99 1nd3A1 ASN 281 HD21 -0.01 0.02 -0.12 -0.04 7.03 6.88 1nd3A1 ASN 281 HD22 -0.01 0.10 -0.13 -0.04 7.74 7.66 1nd3A1 LEU 282 H -0.01 0.18 0.11 -0.55 8.37 8.11 1nd3A1 LEU 282 HA -0.01 0.14 0.35 -0.75 4.35 4.08 1nd3A1 LEU 282 HB2 -0.01 -0.03 0.10 -0.04 1.64 1.66 1nd3A1 LEU 282 HB3 -0.01 0.05 0.03 -0.04 1.64 1.68 1nd3A1 LEU 282 HG -0.01 -0.03 0.06 -0.04 1.64 1.62 1nd3A1 LEU 282 HD13 -0.01 0.01 0.02 -0.04 0.93 0.91 1nd3A1 LEU 282 HD23 -0.01 0.02 0.02 -0.04 0.89 0.88 1nd3A1 THR 283 H -0.01 -0.00 -0.37 -0.55 8.28 7.35 1nd3A1 THR 283 HA -0.01 0.32 0.95 -0.75 4.39 4.90 1nd3A1 THR 283 HB -0.01 0.02 0.13 -0.04 4.32 4.42 1nd3A1 THR 283 HG23 -0.01 -0.00 -0.13 -0.04 1.22 1.04 1nd3A1 THR 284 H -0.01 0.33 -0.22 -0.55 8.28 7.83 1nd3A1 THR 284 HA -0.01 0.13 0.77 -0.75 4.39 4.53 1nd3A1 THR 284 HB -0.01 -0.07 0.25 -0.04 4.32 4.45 1nd3A1 THR 284 HG23 -0.01 0.01 -0.05 -0.04 1.22 1.13 1nd3A1 VAL 285 H -0.01 0.22 0.01 -0.55 8.24 7.91 1nd3A1 VAL 285 HA -0.01 0.13 0.15 -0.75 4.13 3.66 1nd3A1 VAL 285 HB -0.01 0.03 0.05 -0.04 2.12 2.16 1nd3A1 VAL 285 HG13 -0.01 0.03 -0.01 -0.04 0.97 0.94 1nd3A1 VAL 285 HG23 -0.01 0.00 0.05 -0.04 0.95 0.96