============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. HIS 23 0.900 -7.411 107.466 46.358 -99.200 -91.000 HIS 27 0.900 -7.899 104.146 36.510 -99.200 -91.000 PHE 30 1.000 -10.344 95.795 47.427 -99.200 -91.000 TYR 32 0.840 -2.593 91.654 54.082 -99.200 -91.000 PHE 47 1.000 -3.504 106.658 49.635 -99.200 -91.000 HIS 83 0.900 -5.573 76.821 44.092 -99.200 -91.000 HIS 85 0.900 -8.543 82.274 52.274 -99.200 -91.000 PHE 91 1.000 -3.172 84.464 40.321 -99.200 -91.000 TYR 102 0.840 3.412 80.259 33.071 -99.200 -91.000 HIS 111 0.900 -6.615 76.895 32.545 -99.200 -91.000 TYR 113 0.840 1.153 84.486 36.906 -99.200 -91.000 HIS 117 0.900 10.813 92.766 36.520 -99.200 -91.000 TRP 125 1.040 1.768 103.675 53.907 -99.200 -91.000 TRP6 125 1.020 0.736 103.846 51.789 -99.200 -91.000 PHE 132 1.000 4.803 101.496 39.423 -99.200 -91.000 TRP 137 1.040 3.677 96.517 35.017 -99.200 -91.000 TRP6 137 1.020 2.959 97.803 36.869 -99.200 -91.000 PHE 141 1.000 3.729 87.194 24.786 -99.200 -91.000 PHE 145 1.000 2.120 83.011 20.872 -99.200 -91.000 TRP 154 1.040 -4.600 84.199 30.844 -99.200 -91.000 TRP6 154 1.020 -3.378 85.278 29.138 -99.200 -91.000 TRP 158 1.040 -2.075 90.009 28.233 -99.200 -91.000 TRP6 158 1.020 -2.534 91.584 26.542 -99.200 -91.000 HIS 179 0.900 11.378 89.160 33.082 -99.200 -91.000 HIS 188 0.900 18.089 88.707 37.832 -99.200 -91.000 HIS 191 0.900 21.066 94.303 41.344 -99.200 -91.000 TYR 216 0.840 34.754 101.499 44.173 -99.200 -91.000 HIS 252 0.900 40.943 83.201 29.624 -99.200 -91.000 TYR 273 0.840 32.053 104.872 21.968 -99.200 -91.000 TYR 279 0.840 20.941 101.592 28.510 -99.200 -91.000 HIS 294 0.900 -5.471 97.221 16.297 -99.200 -91.000 TRP 300 1.040 -5.241 88.968 19.683 -99.200 -91.000 TRP6 300 1.020 -4.216 89.402 21.768 -99.200 -91.000 HIS 306 0.900 6.919 92.548 14.523 -99.200 -91.000 PHE 317 1.000 -4.960 102.864 19.981 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ktdA1 ASP 5 HA -0.02 0.01 0.17 -0.75 4.63 4.04 3ktdA1 ASP 5 HB2 0.13 -0.08 0.11 -0.04 2.71 2.82 3ktdA1 ASP 5 HB3 0.07 0.00 0.06 -0.04 2.70 2.79 3ktdA1 ILE 6 H -0.02 0.12 0.10 -0.55 8.25 7.89 3ktdA1 ILE 6 HA -0.10 0.06 0.60 -0.75 4.18 3.98 3ktdA1 ILE 6 HB -0.09 0.01 0.16 -0.04 1.89 1.93 3ktdA1 ILE 6 HG12 -0.27 0.05 0.00 -0.04 1.49 1.24 3ktdA1 ILE 6 HG13 -0.31 -0.07 0.06 -0.04 1.21 0.84 3ktdA1 ILE 6 HG23 -0.12 -0.04 0.03 -0.04 0.93 0.76 3ktdA1 ILE 6 HD13 -0.50 -0.00 -0.03 -0.04 0.88 0.31 3ktdA1 SER 7 H -0.05 0.13 0.21 -0.55 8.46 8.20 3ktdA1 SER 7 HA -0.00 0.10 0.44 -0.75 4.49 4.27 3ktdA1 SER 7 HB2 -0.01 -0.03 0.13 -0.04 3.95 4.00 3ktdA1 SER 7 HB3 -0.02 0.03 0.12 -0.04 3.93 4.01 3ktdA1 ARG 8 H -0.02 0.06 -0.24 -0.55 8.46 7.71 3ktdA1 ARG 8 HA 0.03 0.26 0.91 -0.75 4.34 4.79 3ktdA1 ARG 8 HB2 -0.01 -0.15 -0.01 -0.04 1.90 1.69 3ktdA1 ARG 8 HB3 0.03 0.16 0.10 -0.04 1.80 2.06 3ktdA1 ARG 8 HG2 0.02 0.16 0.03 -0.04 1.67 1.84 3ktdA1 ARG 8 HG3 -0.00 -0.19 -0.27 -0.04 1.67 1.17 3ktdA1 ARG 8 HD2 -0.02 -0.13 -0.05 -0.04 3.22 2.98 3ktdA1 ARG 8 HD3 0.02 0.12 -0.11 -0.04 3.22 3.22 3ktdA1 PRO 9 HA 0.10 0.20 0.67 -0.51 4.44 4.90 3ktdA1 PRO 9 HB2 0.28 -0.00 -0.17 -0.04 2.28 2.36 3ktdA1 PRO 9 HB3 0.13 -0.03 0.02 -0.04 2.02 2.09 3ktdA1 PRO 9 HG2 0.17 -0.05 -0.04 -0.04 2.03 2.07 3ktdA1 PRO 9 HG3 0.10 0.01 0.01 -0.04 2.03 2.12 3ktdA1 PRO 9 HD2 0.07 0.27 0.15 -0.04 3.68 4.12 3ktdA1 PRO 9 HD3 0.06 0.11 0.11 -0.04 3.65 3.89 3ktdA1 VAL 10 H 0.08 0.55 0.31 -0.55 8.24 8.63 3ktdA1 VAL 10 HA -0.01 0.17 0.75 -0.75 4.13 4.28 3ktdA1 VAL 10 HB 0.01 -0.01 0.13 -0.04 2.12 2.21 3ktdA1 VAL 10 HG13 -0.03 -0.02 -0.20 -0.04 0.97 0.67 3ktdA1 VAL 10 HG23 -0.06 0.03 -0.05 -0.04 0.95 0.82 3ktdA1 CYS 11 H -0.09 0.88 0.28 -0.55 8.50 9.02 3ktdA1 CYS 11 HA -0.73 0.30 0.94 -0.75 4.58 4.34 3ktdA1 CYS 11 HB2 -0.50 0.03 -0.19 -0.04 2.97 2.26 3ktdA1 CYS 11 HB3 -0.16 0.04 -0.03 -0.04 2.97 2.78 3ktdA1 ILE 12 H -0.20 0.62 0.31 -0.55 8.25 8.43 3ktdA1 ILE 12 HA -0.02 0.11 0.74 -0.75 4.18 4.26 3ktdA1 ILE 12 HB -0.02 -0.08 0.08 -0.04 1.89 1.82 3ktdA1 ILE 12 HG12 0.03 0.01 -0.11 -0.04 1.49 1.38 3ktdA1 ILE 12 HG13 -0.03 0.01 -0.14 -0.04 1.21 1.01 3ktdA1 ILE 12 HG23 0.05 0.03 -0.13 -0.04 0.93 0.83 3ktdA1 ILE 12 HD13 0.06 0.04 -0.13 -0.04 0.88 0.81 3ktdA1 LEU 13 H 0.03 0.85 0.42 -0.55 8.37 9.13 3ktdA1 LEU 13 HA 0.15 -0.02 0.87 -0.75 4.35 4.59 3ktdA1 LEU 13 HB2 0.05 0.14 0.18 -0.04 1.64 1.97 3ktdA1 LEU 13 HB3 0.12 -0.09 0.01 -0.04 1.64 1.64 3ktdA1 LEU 13 HG 0.04 -0.09 -0.07 -0.04 1.64 1.48 3ktdA1 LEU 13 HD13 -0.01 0.04 -0.36 -0.04 0.93 0.56 3ktdA1 LEU 13 HD23 -0.02 0.02 -0.12 -0.04 0.89 0.73 3ktdA1 GLY 14 H 0.01 0.52 0.20 -0.55 8.43 8.61 3ktdA1 GLY 14 HA2 -0.07 -0.18 0.46 -0.51 4.01 3.72 3ktdA1 GLY 14 HA3 0.02 0.27 0.76 -0.51 4.01 4.55 3ktdA1 LEU 15 H -0.05 0.02 0.08 -0.55 8.37 7.88 3ktdA1 LEU 15 HA 0.08 0.17 0.71 -0.75 4.35 4.56 3ktdA1 LEU 15 HB2 -0.10 -0.13 0.03 -0.04 1.64 1.41 3ktdA1 LEU 15 HB3 0.08 0.06 0.04 -0.04 1.64 1.78 3ktdA1 LEU 15 HG -0.08 0.05 -0.54 -0.04 1.64 1.03 3ktdA1 LEU 15 HD13 -0.26 -0.02 -0.33 -0.04 0.93 0.27 3ktdA1 LEU 15 HD23 0.01 0.05 -0.27 -0.04 0.89 0.64 3ktdA1 GLY 16 H 0.07 0.17 -0.18 -0.55 8.43 7.94 3ktdA1 GLY 16 HA2 0.10 0.17 0.34 -0.51 4.01 4.11 3ktdA1 GLY 16 HA3 0.05 0.12 0.36 -0.51 4.01 4.03 3ktdA1 LEU 17 H 0.01 0.29 0.06 -0.55 8.37 8.19 3ktdA1 LEU 17 HA -0.05 0.15 0.02 -0.75 4.35 3.71 3ktdA1 LEU 17 HB2 -0.03 0.08 0.05 -0.04 1.64 1.70 3ktdA1 LEU 17 HB3 -0.01 -0.15 -0.02 -0.04 1.64 1.41 3ktdA1 LEU 17 HG -0.07 0.02 -0.37 -0.04 1.64 1.17 3ktdA1 LEU 17 HD13 -0.09 0.03 -0.00 -0.04 0.93 0.83 3ktdA1 LEU 17 HD23 -0.04 0.01 -0.21 -0.04 0.89 0.61 3ktdA1 ILE 18 H 0.03 -0.00 -0.26 -0.55 8.25 7.47 3ktdA1 ILE 18 HA 0.13 0.20 0.34 -0.75 4.18 4.10 3ktdA1 ILE 18 HB 0.06 -0.13 -0.01 -0.04 1.89 1.77 3ktdA1 ILE 18 HG12 0.02 -0.18 -0.12 -0.04 1.49 1.17 3ktdA1 ILE 18 HG13 0.02 0.10 -0.10 -0.04 1.21 1.18 3ktdA1 ILE 18 HG23 0.10 0.04 -0.21 -0.04 0.93 0.82 3ktdA1 ILE 18 HD13 0.02 0.06 -0.23 -0.04 0.88 0.69 3ktdA1 GLY 19 H 0.08 -0.01 -0.15 -0.55 8.43 7.81 3ktdA1 GLY 19 HA2 0.12 0.10 0.29 -0.51 4.01 4.00 3ktdA1 GLY 19 HA3 0.09 0.29 0.31 -0.51 4.01 4.18 3ktdA1 GLY 20 H 0.14 0.45 -0.34 -0.55 8.43 8.13 3ktdA1 GLY 20 HA2 0.33 0.00 0.33 -0.51 4.01 4.16 3ktdA1 GLY 20 HA3 0.28 0.15 0.10 -0.51 4.01 4.03 3ktdA1 SER 21 H 0.06 0.41 -0.28 -0.55 8.46 8.11 3ktdA1 SER 21 HA 0.02 0.01 0.44 -0.75 4.49 4.20 3ktdA1 SER 21 HB2 0.08 0.18 0.17 -0.04 3.95 4.34 3ktdA1 SER 21 HB3 -0.05 -0.13 0.02 -0.04 3.93 3.74 3ktdA1 LEU 22 H 0.26 0.41 -0.41 -0.55 8.37 8.08 3ktdA1 LEU 22 HA 0.33 0.05 0.50 -0.75 4.35 4.47 3ktdA1 LEU 22 HB2 0.26 0.06 0.02 -0.04 1.64 1.94 3ktdA1 LEU 22 HB3 0.17 0.10 0.10 -0.04 1.64 1.97 3ktdA1 LEU 22 HG 0.08 -0.03 -0.23 -0.04 1.64 1.42 3ktdA1 LEU 22 HD13 0.04 0.01 -0.06 -0.04 0.93 0.88 3ktdA1 LEU 22 HD23 0.14 -0.01 -0.13 -0.04 0.89 0.84 3ktdA1 LEU 23 H 0.13 0.51 -0.09 -0.55 8.37 8.37 3ktdA1 LEU 23 HA 0.10 0.03 0.29 -0.75 4.35 4.01 3ktdA1 LEU 23 HB2 0.03 -0.02 0.03 -0.04 1.64 1.64 3ktdA1 LEU 23 HB3 0.04 0.14 0.14 -0.04 1.64 1.91 3ktdA1 LEU 23 HG -0.05 0.03 -0.29 -0.04 1.64 1.29 3ktdA1 LEU 23 HD13 0.07 -0.01 -0.19 -0.04 0.93 0.76 3ktdA1 LEU 23 HD23 -0.28 -0.03 -0.16 -0.04 0.89 0.37 3ktdA1 ARG 24 H 0.08 0.57 -0.19 -0.55 8.46 8.36 3ktdA1 ARG 24 HA 0.27 0.03 0.34 -0.75 4.34 4.23 3ktdA1 ARG 24 HB2 0.06 0.06 0.09 -0.04 1.90 2.08 3ktdA1 ARG 24 HB3 0.15 -0.01 -0.06 -0.04 1.80 1.85 3ktdA1 ARG 24 HG2 -0.02 -0.03 -0.05 -0.04 1.67 1.52 3ktdA1 ARG 24 HG3 -0.14 0.06 -0.04 -0.04 1.67 1.51 3ktdA1 ARG 24 HD2 -0.15 -0.08 -0.26 -0.04 3.22 2.68 3ktdA1 ARG 24 HD3 -0.02 0.05 -0.24 -0.04 3.22 2.98 3ktdA1 ASP 25 H 0.18 0.52 -0.15 -0.55 8.40 8.40 3ktdA1 ASP 25 HA 0.16 0.00 0.49 -0.75 4.63 4.53 3ktdA1 ASP 25 HB2 0.24 0.13 0.19 -0.04 2.71 3.23 3ktdA1 ASP 25 HB3 0.17 0.03 0.04 -0.04 2.70 2.90 3ktdA1 LEU 26 H 0.17 0.60 -0.18 -0.55 8.37 8.41 3ktdA1 LEU 26 HA 0.17 0.05 0.39 -0.75 4.35 4.21 3ktdA1 LEU 26 HB2 0.15 0.09 0.05 -0.04 1.64 1.88 3ktdA1 LEU 26 HB3 0.14 -0.01 -0.13 -0.04 1.64 1.60 3ktdA1 LEU 26 HG 0.04 0.07 -0.03 -0.04 1.64 1.69 3ktdA1 LEU 26 HD13 0.01 -0.02 -0.15 -0.04 0.93 0.73 3ktdA1 LEU 26 HD23 -0.10 -0.00 -0.12 -0.04 0.89 0.63 3ktdA1 HIS 27 H 0.32 0.41 -0.30 -0.55 8.41 8.29 3ktdA1 HIS 27 HA 0.15 0.09 0.47 -0.75 4.63 4.59 3ktdA1 HIS 27 HB2 0.34 0.07 0.10 -0.04 3.26 3.73 3ktdA1 HIS 27 HB3 0.37 0.08 0.13 -0.04 3.20 3.73 3ktdA1 HIS 27 HD2 0.04 -0.00 -0.13 -0.04 6.97 6.83 3ktdA1 HIS 27 HE1 0.02 0.00 0.01 -0.04 7.75 7.74 3ktdA1 ALA 28 H 0.25 0.54 -0.07 -0.55 8.40 8.57 3ktdA1 ALA 28 HA 0.07 0.00 0.45 -0.75 4.34 4.11 3ktdA1 ALA 28 HB3 0.12 0.01 0.15 -0.04 1.41 1.65 3ktdA1 ALA 29 H 0.11 0.61 -0.11 -0.55 8.40 8.47 3ktdA1 ALA 29 HA -0.00 0.01 0.44 -0.75 4.34 4.03 3ktdA1 ALA 29 HB3 0.17 -0.01 0.14 -0.04 1.41 1.67 3ktdA1 ASN 30 H -0.04 0.28 -1.09 -0.55 8.53 7.13 3ktdA1 ASN 30 HA -0.14 0.13 0.29 -0.75 4.76 4.28 3ktdA1 ASN 30 HB2 -0.11 0.04 -0.14 -0.04 2.88 2.63 3ktdA1 ASN 30 HB3 -0.18 0.11 -0.01 -0.04 2.79 2.67 3ktdA1 ASN 30 HD21 -0.07 -0.08 0.05 -0.04 7.03 6.89 3ktdA1 ASN 30 HD22 -0.10 0.01 0.04 -0.04 7.74 7.65 3ktdA1 HIS 31 H 0.06 0.54 -0.11 -0.55 8.41 8.35 3ktdA1 HIS 31 HA 0.01 0.00 0.72 -0.75 4.63 4.60 3ktdA1 HIS 31 HB2 0.02 0.01 0.00 -0.04 3.26 3.25 3ktdA1 HIS 31 HB3 0.01 0.00 -0.00 -0.04 3.20 3.16 3ktdA1 HIS 31 HD2 -0.02 0.00 0.07 -0.04 6.97 6.97 3ktdA1 HIS 31 HE1 -0.03 0.02 0.06 -0.04 7.75 7.76 3ktdA1 SER 32 H 0.12 0.16 0.14 -0.55 8.46 8.33 3ktdA1 SER 32 HA 0.12 0.05 0.43 -0.75 4.49 4.34 3ktdA1 SER 32 HB2 0.07 0.03 0.12 -0.04 3.95 4.13 3ktdA1 SER 32 HB3 0.10 0.00 0.16 -0.04 3.93 4.15 3ktdA1 VAL 33 H 0.21 0.24 0.27 -0.55 8.24 8.41 3ktdA1 VAL 33 HA 0.20 0.26 0.80 -0.75 4.13 4.64 3ktdA1 VAL 33 HB 0.14 0.05 -0.30 -0.04 2.12 1.97 3ktdA1 VAL 33 HG13 0.24 0.03 -0.09 -0.04 0.97 1.10 3ktdA1 VAL 33 HG23 0.07 -0.01 -0.07 -0.04 0.95 0.90 3ktdA1 PHE 34 H -0.00 0.63 0.41 -0.55 8.34 8.82 3ktdA1 PHE 34 HA 0.05 0.18 0.67 -0.75 4.62 4.77 3ktdA1 PHE 34 HB2 0.03 0.02 0.16 -0.04 3.15 3.33 3ktdA1 PHE 34 HB3 0.05 0.06 -0.07 -0.04 3.06 3.06 3ktdA1 PHE 34 HD2 0.04 -0.04 -0.21 -0.04 7.28 7.03 3ktdA1 PHE 34 HE2 0.03 0.03 -0.20 -0.04 7.38 7.19 3ktdA1 PHE 34 HZ 0.03 -0.01 -0.24 -0.04 7.32 7.05 3ktdA1 GLY 35 H 0.12 0.50 0.40 -0.55 8.43 8.90 3ktdA1 GLY 35 HA2 -0.14 0.12 0.71 -0.51 4.01 4.19 3ktdA1 GLY 35 HA3 -0.05 0.04 0.33 -0.51 4.01 3.82 3ktdA1 TYR 36 H 0.05 0.68 0.34 -0.55 8.29 8.81 3ktdA1 TYR 36 HA -0.04 0.30 1.02 -0.75 4.56 5.08 3ktdA1 TYR 36 HB2 -0.02 0.01 -0.19 -0.04 3.06 2.82 3ktdA1 TYR 36 HB3 -0.05 0.04 0.04 -0.04 2.98 2.98 3ktdA1 TYR 36 HD2 -0.03 -0.01 -0.29 -0.04 7.15 6.78 3ktdA1 TYR 36 HE2 -0.02 0.12 -0.23 -0.04 6.85 6.68 3ktdA1 ASN 37 H -0.27 0.71 0.28 -0.55 8.53 8.70 3ktdA1 ASN 37 HA -0.45 -0.02 0.78 -0.75 4.76 4.32 3ktdA1 ASN 37 HB2 -0.27 0.10 -0.09 -0.04 2.88 2.57 3ktdA1 ASN 37 HB3 -0.25 0.08 -0.01 -0.04 2.79 2.57 3ktdA1 ASN 37 HD21 -0.00 -0.12 0.05 -0.04 7.03 6.92 3ktdA1 ASN 37 HD22 -0.24 0.15 -0.13 -0.04 7.74 7.48 3ktdA1 ARG 38 H -0.45 0.11 0.10 -0.55 8.46 7.67 3ktdA1 ARG 38 HA -0.16 0.14 0.47 -0.75 4.34 4.04 3ktdA1 ARG 38 HB2 -0.09 0.03 0.11 -0.04 1.90 1.90 3ktdA1 ARG 38 HB3 -0.09 -0.07 0.11 -0.04 1.80 1.71 3ktdA1 ARG 38 HG2 0.01 -0.02 -0.11 -0.04 1.67 1.51 3ktdA1 ARG 38 HG3 0.09 0.04 0.06 -0.04 1.67 1.82 3ktdA1 ARG 38 HD2 0.00 -0.02 -0.02 -0.04 3.22 3.14 3ktdA1 ARG 38 HD3 0.03 0.03 -0.01 -0.04 3.22 3.24 3ktdA1 SER 39 H -0.12 0.00 -0.07 -0.55 8.46 7.73 3ktdA1 SER 39 HA -0.03 0.08 0.49 -0.75 4.49 4.28 3ktdA1 SER 39 HB2 -0.03 0.11 0.14 -0.04 3.95 4.13 3ktdA1 SER 39 HB3 -0.06 -0.02 0.14 -0.04 3.93 3.95 3ktdA1 ARG 40 H -0.02 0.20 0.27 -0.55 8.46 8.37 3ktdA1 ARG 40 HA -0.02 0.11 0.48 -0.75 4.34 4.15 3ktdA1 ARG 40 HB2 -0.00 0.09 0.21 -0.04 1.90 2.15 3ktdA1 ARG 40 HB3 -0.00 -0.03 0.14 -0.04 1.80 1.86 3ktdA1 ARG 40 HG2 -0.01 -0.01 -0.02 -0.04 1.67 1.60 3ktdA1 ARG 40 HG3 0.00 0.01 0.08 -0.04 1.67 1.72 3ktdA1 SER 41 H -0.01 0.06 -0.08 -0.55 8.46 7.88 3ktdA1 SER 41 HA 0.00 0.14 0.40 -0.75 4.49 4.28 3ktdA1 SER 41 HB2 0.02 -0.12 0.07 -0.04 3.95 3.87 3ktdA1 SER 41 HB3 0.03 0.09 -0.03 -0.04 3.93 3.98 3ktdA1 GLY 42 H -0.02 -0.00 -0.23 -0.55 8.43 7.63 3ktdA1 GLY 42 HA2 0.02 0.08 0.35 -0.51 4.01 3.95 3ktdA1 GLY 42 HA3 -0.07 -0.03 0.25 -0.51 4.01 3.66 3ktdA1 ALA 43 H -0.13 0.47 -0.29 -0.55 8.40 7.90 3ktdA1 ALA 43 HA -0.27 0.02 0.31 -0.75 4.34 3.65 3ktdA1 ALA 43 HB3 -0.09 0.06 -0.12 -0.04 1.41 1.21 3ktdA1 LYS 44 H -0.06 0.47 -0.10 -0.55 8.42 8.17 3ktdA1 LYS 44 HA -0.03 0.03 0.34 -0.75 4.32 3.90 3ktdA1 LYS 44 HB2 -0.02 0.02 0.15 -0.04 1.87 1.98 3ktdA1 LYS 44 HB3 -0.01 0.13 0.17 -0.04 1.79 2.04 3ktdA1 LYS 44 HG2 0.01 -0.04 -0.02 -0.04 1.46 1.37 3ktdA1 LYS 44 HG3 0.01 0.02 -0.15 -0.04 1.46 1.30 3ktdA1 LYS 44 HD2 -0.00 0.02 0.04 -0.04 1.69 1.70 3ktdA1 LYS 44 HD3 -0.00 -0.03 0.03 -0.04 1.68 1.64 3ktdA1 LYS 44 HE2 0.00 0.01 -0.00 -0.04 2.99 2.96 3ktdA1 LYS 44 HE3 0.00 -0.03 -0.00 -0.04 2.99 2.92 3ktdA1 SER 45 H -0.04 0.44 -0.28 -0.55 8.46 8.03 3ktdA1 SER 45 HA 0.08 0.04 0.38 -0.75 4.49 4.23 3ktdA1 SER 45 HB2 0.11 0.05 0.11 -0.04 3.95 4.18 3ktdA1 SER 45 HB3 0.29 0.01 -0.03 -0.04 3.93 4.15 3ktdA1 ALA 46 H -0.31 0.50 -0.07 -0.55 8.40 7.97 3ktdA1 ALA 46 HA 0.28 0.06 0.46 -0.75 4.34 4.39 3ktdA1 ALA 46 HB3 -1.01 -0.00 0.03 -0.04 1.41 0.39 3ktdA1 VAL 47 H -0.08 0.64 -0.06 -0.55 8.24 8.18 3ktdA1 VAL 47 HA 0.01 0.44 0.51 -0.75 4.13 4.33 3ktdA1 VAL 47 HB -0.02 0.01 0.10 -0.04 2.12 2.17 3ktdA1 VAL 47 HG13 -0.00 -0.01 -0.06 -0.04 0.97 0.86 3ktdA1 VAL 47 HG23 -0.03 -0.04 0.08 -0.04 0.95 0.92 3ktdA1 ASP 48 H 0.02 0.45 -0.26 -0.55 8.40 8.06 3ktdA1 ASP 48 HA 0.01 0.04 0.48 -0.75 4.63 4.41 3ktdA1 ASP 48 HB2 0.05 0.10 0.18 -0.04 2.71 3.00 3ktdA1 ASP 48 HB3 0.04 -0.06 0.06 -0.04 2.70 2.69 3ktdA1 GLU 49 H 0.11 0.26 -0.32 -0.55 8.60 8.10 3ktdA1 GLU 49 HA 0.03 0.07 0.61 -0.75 4.29 4.25 3ktdA1 GLU 49 HB2 0.25 0.02 0.10 -0.04 2.09 2.42 3ktdA1 GLU 49 HB3 0.37 0.01 0.10 -0.04 1.99 2.43 3ktdA1 GLU 49 HG2 0.02 0.01 0.09 -0.04 2.34 2.42 3ktdA1 GLU 49 HG3 0.10 -0.02 0.10 -0.04 2.34 2.47 3ktdA1 GLY 50 H -0.06 0.32 -0.46 -0.55 8.43 7.68 3ktdA1 GLY 50 HA2 -0.11 -0.00 0.26 -0.51 4.01 3.65 3ktdA1 GLY 50 HA3 -0.27 0.14 0.81 -0.51 4.01 4.17 3ktdA1 PHE 51 H -0.14 0.34 0.03 -0.55 8.34 8.02 3ktdA1 PHE 51 HA -0.24 0.14 0.48 -0.75 4.62 4.25 3ktdA1 PHE 51 HB2 -0.15 -0.06 -0.18 -0.04 3.15 2.72 3ktdA1 PHE 51 HB3 -0.12 -0.06 -0.10 -0.04 3.06 2.74 3ktdA1 PHE 51 HD2 -0.10 0.03 -0.04 -0.04 7.28 7.14 3ktdA1 PHE 51 HE2 0.17 0.02 -0.06 -0.04 7.38 7.47 3ktdA1 PHE 51 HZ 0.14 0.01 -0.06 -0.04 7.32 7.37 3ktdA1 ASP 52 H 0.15 0.21 0.10 -0.55 8.40 8.31 3ktdA1 ASP 52 HA 0.06 0.14 0.78 -0.75 4.63 4.85 3ktdA1 ASP 52 HB2 0.10 0.07 0.10 -0.04 2.71 2.94 3ktdA1 ASP 52 HB3 0.18 0.14 0.36 -0.04 2.70 3.34 3ktdA1 VAL 53 H 0.01 0.33 0.11 -0.55 8.24 8.14 3ktdA1 VAL 53 HA 0.03 0.26 1.01 -0.75 4.13 4.68 3ktdA1 VAL 53 HB -0.15 0.05 -0.06 -0.04 2.12 1.91 3ktdA1 VAL 53 HG13 -0.21 -0.02 -0.19 -0.04 0.97 0.51 3ktdA1 VAL 53 HG23 -0.23 -0.01 -0.41 -0.04 0.95 0.26 3ktdA1 SER 54 H 0.05 0.59 0.43 -0.55 8.46 8.98 3ktdA1 SER 54 HA 0.03 0.17 0.82 -0.75 4.49 4.76 3ktdA1 SER 54 HB2 0.07 0.14 -0.09 -0.04 3.95 4.03 3ktdA1 SER 54 HB3 0.12 0.07 0.02 -0.04 3.93 4.11 3ktdA1 ALA 55 H 0.06 0.18 0.16 -0.55 8.40 8.25 3ktdA1 ALA 55 HA 0.13 0.41 0.87 -0.75 4.34 5.00 3ktdA1 ALA 55 HB3 0.02 0.02 0.05 -0.04 1.41 1.46 3ktdA1 ASP 56 H 0.12 0.12 -0.12 -0.55 8.40 7.97 3ktdA1 ASP 56 HA 0.02 0.17 0.76 -0.75 4.63 4.82 3ktdA1 ASP 56 HB2 0.02 0.07 0.04 -0.04 2.71 2.80 3ktdA1 ASP 56 HB3 0.02 0.03 0.18 -0.04 2.70 2.89 3ktdA1 LEU 57 H -0.20 0.29 0.04 -0.55 8.37 7.94 3ktdA1 LEU 57 HA -0.72 0.08 0.24 -0.75 4.35 3.20 3ktdA1 LEU 57 HB2 -0.99 0.02 0.00 -0.04 1.64 0.63 3ktdA1 LEU 57 HB3 -0.34 -0.00 0.06 -0.04 1.64 1.32 3ktdA1 LEU 57 HG -0.38 0.05 -0.28 -0.04 1.64 0.99 3ktdA1 LEU 57 HD13 -0.58 -0.00 -0.07 -0.04 0.93 0.24 3ktdA1 LEU 57 HD23 -0.20 0.01 -0.08 -0.04 0.89 0.59 3ktdA1 GLU 58 H -0.19 0.08 -0.11 -0.55 8.60 7.84 3ktdA1 GLU 58 HA -0.35 0.16 0.40 -0.75 4.29 3.75 3ktdA1 GLU 58 HB2 -0.13 -0.00 0.08 -0.04 2.09 1.99 3ktdA1 GLU 58 HB3 -0.07 -0.03 0.01 -0.04 1.99 1.85 3ktdA1 GLU 58 HG2 -0.02 0.03 -0.04 -0.04 2.34 2.27 3ktdA1 GLU 58 HG3 -0.06 0.06 0.01 -0.04 2.34 2.31 3ktdA1 ALA 59 H -0.07 0.02 -0.33 -0.55 8.40 7.48 3ktdA1 ALA 59 HA -0.01 0.10 0.37 -0.75 4.34 4.05 3ktdA1 ALA 59 HB3 -0.00 0.02 0.05 -0.04 1.41 1.44 3ktdA1 THR 60 H -0.05 0.42 -0.18 -0.55 8.28 7.92 3ktdA1 THR 60 HA 0.16 0.06 0.28 -0.75 4.39 4.14 3ktdA1 THR 60 HB -0.09 0.06 0.01 -0.04 4.32 4.26 3ktdA1 THR 60 HG23 0.10 0.01 -0.29 -0.04 1.22 0.99 3ktdA1 LEU 61 H -0.08 0.49 -0.19 -0.55 8.37 8.04 3ktdA1 LEU 61 HA 0.02 0.04 0.34 -0.75 4.35 4.00 3ktdA1 LEU 61 HB2 -0.12 0.06 0.05 -0.04 1.64 1.59 3ktdA1 LEU 61 HB3 0.02 0.04 -0.14 -0.04 1.64 1.52 3ktdA1 LEU 61 HG -0.15 -0.01 -0.03 -0.04 1.64 1.41 3ktdA1 LEU 61 HD13 -0.20 0.00 -0.21 -0.04 0.93 0.48 3ktdA1 LEU 61 HD23 -0.04 -0.00 -0.12 -0.04 0.89 0.69 3ktdA1 GLN 62 H 0.01 0.39 -0.26 -0.55 8.47 8.06 3ktdA1 GLN 62 HA 0.05 0.14 0.49 -0.75 4.36 4.29 3ktdA1 GLN 62 HB2 0.03 0.05 0.13 -0.04 2.15 2.32 3ktdA1 GLN 62 HB3 0.02 0.08 0.15 -0.04 2.02 2.23 3ktdA1 GLN 62 HG2 0.02 -0.01 -0.17 -0.04 2.40 2.20 3ktdA1 GLN 62 HG3 0.03 0.02 0.06 -0.04 2.39 2.46 3ktdA1 GLN 62 HE21 0.01 -0.04 -0.01 -0.04 6.97 6.88 3ktdA1 GLN 62 HE22 0.02 0.03 -0.00 -0.04 7.69 7.70 3ktdA1 ARG 63 H 0.06 0.46 -0.16 -0.55 8.46 8.26 3ktdA1 ARG 63 HA 0.01 0.03 0.45 -0.75 4.34 4.08 3ktdA1 ARG 63 HB2 -0.02 -0.03 0.06 -0.04 1.90 1.87 3ktdA1 ARG 63 HB3 0.10 0.13 0.11 -0.04 1.80 2.10 3ktdA1 ARG 63 HG2 -0.21 0.03 -0.31 -0.04 1.67 1.13 3ktdA1 ARG 63 HG3 -0.15 -0.03 -0.03 -0.04 1.67 1.42 3ktdA1 ARG 63 HD2 -0.23 -0.04 -0.07 -0.04 3.22 2.84 3ktdA1 ARG 63 HD3 -0.30 -0.02 -0.09 -0.04 3.22 2.76 3ktdA1 ALA 64 H 0.17 0.58 -0.11 -0.55 8.40 8.50 3ktdA1 ALA 64 HA 0.33 0.01 0.33 -0.75 4.34 4.26 3ktdA1 ALA 64 HB3 0.11 0.03 0.01 -0.04 1.41 1.52 3ktdA1 ALA 65 H 0.08 0.59 -0.26 -0.55 8.40 8.26 3ktdA1 ALA 65 HA 0.07 -0.02 0.47 -0.75 4.34 4.11 3ktdA1 ALA 65 HB3 0.05 0.03 0.20 -0.04 1.41 1.65 3ktdA1 ALA 66 H 0.05 0.37 -0.18 -0.55 8.40 8.09 3ktdA1 ALA 66 HA 0.03 -0.00 0.44 -0.75 4.34 4.05 3ktdA1 ALA 66 HB3 0.01 -0.00 0.12 -0.04 1.41 1.50 3ktdA1 GLU 67 H 0.07 0.44 -0.30 -0.55 8.60 8.26 3ktdA1 GLU 67 HA 0.03 0.12 0.71 -0.75 4.29 4.40 3ktdA1 GLU 67 HB2 0.11 0.02 0.00 -0.04 2.09 2.19 3ktdA1 GLU 67 HB3 0.06 -0.02 0.10 -0.04 1.99 2.08 3ktdA1 GLU 67 HG2 -0.01 -0.03 -0.09 -0.04 2.34 2.17 3ktdA1 GLU 67 HG3 -0.01 0.06 -0.07 -0.04 2.34 2.28 3ktdA1 ASP 68 H 0.06 0.28 -0.35 -0.55 8.40 7.85 3ktdA1 ASP 68 HA 0.07 0.00 0.31 -0.75 4.63 4.26 3ktdA1 ASP 68 HB2 0.05 -0.03 -0.03 -0.04 2.71 2.66 3ktdA1 ASP 68 HB3 0.05 0.11 0.12 -0.04 2.70 2.93 3ktdA1 ALA 69 H 0.11 0.39 -0.06 -0.55 8.40 8.30 3ktdA1 ALA 69 HA 0.09 0.19 0.43 -0.75 4.34 4.29 3ktdA1 ALA 69 HB3 0.16 -0.05 -0.10 -0.04 1.41 1.37 3ktdA1 LEU 70 H 0.03 0.37 0.13 -0.55 8.37 8.35 3ktdA1 LEU 70 HA 0.05 0.15 0.60 -0.75 4.35 4.39 3ktdA1 LEU 70 HB2 -0.02 0.01 0.00 -0.04 1.64 1.59 3ktdA1 LEU 70 HB3 -0.02 -0.02 0.04 -0.04 1.64 1.59 3ktdA1 LEU 70 HG -0.01 -0.05 -0.41 -0.04 1.64 1.13 3ktdA1 LEU 70 HD13 -0.03 0.01 -0.24 -0.04 0.93 0.63 3ktdA1 LEU 70 HD23 -0.11 -0.01 -0.23 -0.04 0.89 0.49 3ktdA1 ILE 71 H 0.13 0.58 0.26 -0.55 8.25 8.68 3ktdA1 ILE 71 HA 0.01 0.24 0.85 -0.75 4.18 4.52 3ktdA1 ILE 71 HB 0.18 -0.00 0.16 -0.04 1.89 2.19 3ktdA1 ILE 71 HG12 0.02 -0.06 -0.15 -0.04 1.49 1.25 3ktdA1 ILE 71 HG13 0.09 0.28 -0.07 -0.04 1.21 1.47 3ktdA1 ILE 71 HG23 0.02 -0.03 -0.20 -0.04 0.93 0.68 3ktdA1 ILE 71 HD13 0.03 -0.03 -0.08 -0.04 0.88 0.76 3ktdA1 VAL 72 H 0.02 0.59 0.24 -0.55 8.24 8.53 3ktdA1 VAL 72 HA 0.13 0.24 0.90 -0.75 4.13 4.64 3ktdA1 VAL 72 HB 0.05 -0.11 0.07 -0.04 2.12 2.10 3ktdA1 VAL 72 HG13 0.12 -0.01 -0.33 -0.04 0.97 0.71 3ktdA1 VAL 72 HG23 0.05 0.03 -0.21 -0.04 0.95 0.78 3ktdA1 LEU 73 H 0.17 0.90 0.36 -0.55 8.37 9.25 3ktdA1 LEU 73 HA 0.08 0.10 0.84 -0.75 4.35 4.61 3ktdA1 LEU 73 HB2 0.14 -0.09 0.29 -0.04 1.64 1.94 3ktdA1 LEU 73 HB3 0.07 -0.08 0.08 -0.04 1.64 1.67 3ktdA1 LEU 73 HG 0.22 0.19 -0.05 -0.04 1.64 1.95 3ktdA1 LEU 73 HD13 0.01 -0.03 -0.15 -0.04 0.93 0.72 3ktdA1 LEU 73 HD23 0.02 -0.01 -0.25 -0.04 0.89 0.62 3ktdA1 ALA 74 H 0.07 0.66 0.17 -0.55 8.40 8.75 3ktdA1 ALA 74 HA 0.06 0.09 0.62 -0.75 4.34 4.35 3ktdA1 ALA 74 HB3 0.07 0.02 0.04 -0.04 1.41 1.49 3ktdA1 VAL 75 H 0.05 0.33 -0.19 -0.55 8.24 7.88 3ktdA1 VAL 75 HA 0.03 0.12 0.84 -0.75 4.13 4.36 3ktdA1 VAL 75 HB 0.03 0.01 0.06 -0.04 2.12 2.17 3ktdA1 VAL 75 HG13 0.05 0.02 -0.23 -0.04 0.97 0.76 3ktdA1 VAL 75 HG23 0.04 0.01 -0.22 -0.04 0.95 0.75 3ktdA1 PRO 76 HA 0.00 0.19 0.53 -0.51 4.44 4.65 3ktdA1 PRO 76 HB2 -0.01 0.11 0.08 -0.04 2.28 2.42 3ktdA1 PRO 76 HB3 -0.00 0.08 0.09 -0.04 2.02 2.14 3ktdA1 PRO 76 HG2 0.00 -0.03 -0.05 -0.04 2.03 1.92 3ktdA1 PRO 76 HG3 0.00 0.09 0.01 -0.04 2.03 2.10 3ktdA1 PRO 76 HD2 0.01 0.06 0.18 -0.04 3.68 3.89 3ktdA1 PRO 76 HD3 0.01 0.15 0.11 -0.04 3.65 3.88 3ktdA1 THR 78 HA -0.01 -0.01 0.33 -0.75 4.39 3.95 3ktdA1 THR 78 HB -0.01 0.02 0.06 -0.04 4.32 4.35 3ktdA1 THR 78 HG23 -0.01 0.00 0.08 -0.04 1.22 1.24 3ktdA1 ALA 79 H 0.01 0.69 0.32 -0.55 8.40 8.87 3ktdA1 ALA 79 HA 0.01 0.12 0.78 -0.75 4.34 4.49 3ktdA1 ALA 79 HB3 0.02 0.01 0.04 -0.04 1.41 1.44 3ktdA1 ILE 80 H 0.01 0.27 -0.04 -0.55 8.25 7.94 3ktdA1 ILE 80 HA 0.02 0.06 0.26 -0.75 4.18 3.76 3ktdA1 ILE 80 HB 0.01 -0.00 0.00 -0.04 1.89 1.86 3ktdA1 ILE 80 HG12 0.03 0.10 -0.04 -0.04 1.49 1.54 3ktdA1 ILE 80 HG13 0.03 -0.01 -0.01 -0.04 1.21 1.17 3ktdA1 ILE 80 HG23 0.01 0.01 -0.21 -0.04 0.93 0.70 3ktdA1 ILE 80 HD13 0.06 0.00 0.03 -0.04 0.88 0.93 3ktdA1 ASP 81 H -0.01 0.18 -0.16 -0.55 8.40 7.86 3ktdA1 ASP 81 HA -0.03 0.08 0.30 -0.75 4.63 4.23 3ktdA1 ASP 81 HB2 -0.01 0.03 0.03 -0.04 2.71 2.72 3ktdA1 ASP 81 HB3 -0.02 0.05 -0.04 -0.04 2.70 2.65 3ktdA1 SER 82 H -0.00 0.21 -0.27 -0.55 8.46 7.85 3ktdA1 SER 82 HA -0.00 0.08 0.41 -0.75 4.49 4.23 3ktdA1 SER 82 HB2 0.01 -0.01 0.06 -0.04 3.95 3.97 3ktdA1 SER 82 HB3 0.01 0.01 0.08 -0.04 3.93 3.98 3ktdA1 LEU 83 H -0.00 0.40 -0.18 -0.55 8.37 8.04 3ktdA1 LEU 83 HA -0.02 0.02 0.54 -0.75 4.35 4.14 3ktdA1 LEU 83 HB2 0.01 0.11 0.09 -0.04 1.64 1.80 3ktdA1 LEU 83 HB3 -0.01 0.02 -0.06 -0.04 1.64 1.54 3ktdA1 LEU 83 HG 0.05 -0.01 -0.09 -0.04 1.64 1.55 3ktdA1 LEU 83 HD13 0.03 -0.01 -0.05 -0.04 0.93 0.85 3ktdA1 LEU 83 HD23 0.05 0.02 -0.11 -0.04 0.89 0.80 3ktdA1 LEU 84 H -0.04 0.58 -0.08 -0.55 8.37 8.28 3ktdA1 LEU 84 HA -0.19 0.07 0.46 -0.75 4.35 3.95 3ktdA1 LEU 84 HB2 -0.06 0.05 0.13 -0.04 1.64 1.72 3ktdA1 LEU 84 HB3 -0.11 0.05 -0.08 -0.04 1.64 1.46 3ktdA1 LEU 84 HG -0.04 0.01 -0.10 -0.04 1.64 1.47 3ktdA1 LEU 84 HD13 -0.05 -0.01 -0.21 -0.04 0.93 0.61 3ktdA1 LEU 84 HD23 -0.08 0.01 -0.10 -0.04 0.89 0.67 3ktdA1 ASP 85 H -0.03 0.64 -0.04 -0.55 8.40 8.42 3ktdA1 ASP 85 HA 0.03 0.06 0.37 -0.75 4.63 4.34 3ktdA1 ASP 85 HB2 0.01 0.05 0.13 -0.04 2.71 2.86 3ktdA1 ASP 85 HB3 0.03 -0.03 0.00 -0.04 2.70 2.66 3ktdA1 ALA 86 H 0.00 0.36 -0.41 -0.55 8.40 7.81 3ktdA1 ALA 86 HA 0.15 0.02 0.40 -0.75 4.34 4.16 3ktdA1 ALA 86 HB3 -0.04 0.01 0.06 -0.04 1.41 1.39 3ktdA1 VAL 87 H -0.04 0.49 -0.27 -0.55 8.24 7.87 3ktdA1 VAL 87 HA 0.00 -0.01 0.42 -0.75 4.13 3.78 3ktdA1 VAL 87 HB -0.25 0.09 0.14 -0.04 2.12 2.07 3ktdA1 VAL 87 HG13 -0.26 0.01 -0.23 -0.04 0.97 0.45 3ktdA1 VAL 87 HG23 -0.13 0.01 -0.03 -0.04 0.95 0.76 3ktdA1 HIS 88 H 0.06 0.66 -0.05 -0.55 8.41 8.53 3ktdA1 HIS 88 HA -0.02 0.08 0.32 -0.75 4.63 4.26 3ktdA1 HIS 88 HB2 -0.04 0.08 0.06 -0.04 3.26 3.31 3ktdA1 HIS 88 HB3 -0.02 0.02 0.04 -0.04 3.20 3.19 3ktdA1 HIS 88 HD2 -0.01 -0.08 -0.04 -0.04 6.97 6.80 3ktdA1 HIS 88 HE1 0.05 0.05 0.10 -0.04 7.75 7.91 3ktdA1 THR 89 H 0.06 0.26 -0.53 -0.55 8.28 7.52 3ktdA1 THR 89 HA -0.16 0.09 0.56 -0.75 4.39 4.12 3ktdA1 THR 89 HB 0.01 0.16 0.11 -0.04 4.32 4.55 3ktdA1 THR 89 HG23 -0.63 -0.04 -0.14 -0.04 1.22 0.38 3ktdA1 HIS 90 H 0.09 0.21 -0.23 -0.55 8.41 7.92 3ktdA1 HIS 90 HA -0.02 0.17 0.96 -0.75 4.63 4.98 3ktdA1 HIS 90 HB2 -0.03 0.11 0.04 -0.04 3.26 3.35 3ktdA1 HIS 90 HB3 -0.02 -0.09 -0.02 -0.04 3.20 3.02 3ktdA1 HIS 90 HD2 -0.02 -0.02 -0.00 -0.04 6.97 6.88 3ktdA1 HIS 90 HE1 -0.03 -0.06 -0.04 -0.04 7.75 7.58 3ktdA1 ALA 91 H 0.05 0.72 0.01 -0.55 8.40 8.64 3ktdA1 ALA 91 HA 0.05 0.08 0.59 -0.75 4.34 4.31 3ktdA1 ALA 91 HB3 0.06 0.01 0.07 -0.04 1.41 1.51 3ktdA1 PRO 92 HA 0.06 0.11 0.28 -0.51 4.44 4.38 3ktdA1 PRO 92 HB2 -0.02 -0.04 -0.04 -0.04 2.28 2.14 3ktdA1 PRO 92 HB3 -0.12 0.21 0.15 -0.04 2.02 2.21 3ktdA1 PRO 92 HG2 -0.04 -0.03 -0.03 -0.04 2.03 1.89 3ktdA1 PRO 92 HG3 -0.08 0.14 -0.10 -0.04 2.03 1.95 3ktdA1 PRO 92 HD2 0.02 0.01 0.00 -0.04 3.68 3.67 3ktdA1 PRO 92 HD3 0.00 0.15 -0.36 -0.04 3.65 3.39 3ktdA1 ASN 93 H 0.07 0.03 -0.31 -0.55 8.53 7.76 3ktdA1 ASN 93 HA 0.11 0.19 0.81 -0.75 4.76 5.12 3ktdA1 ASN 93 HB2 0.05 -0.05 -0.02 -0.04 2.88 2.82 3ktdA1 ASN 93 HB3 0.06 0.03 -0.02 -0.04 2.79 2.81 3ktdA1 ASN 93 HD21 0.06 -0.06 -0.00 -0.04 7.03 6.98 3ktdA1 ASN 93 HD22 0.05 0.03 -0.04 -0.04 7.74 7.75 3ktdA1 ASN 94 H 0.11 0.12 -0.24 -0.55 8.53 7.98 3ktdA1 ASN 94 HA 0.12 0.01 0.42 -0.75 4.76 4.56 3ktdA1 ASN 94 HB2 0.13 0.05 0.04 -0.04 2.88 3.06 3ktdA1 ASN 94 HB3 0.13 0.28 0.03 -0.04 2.79 3.19 3ktdA1 ASN 94 HD21 0.09 0.22 -0.31 -0.04 7.03 6.99 3ktdA1 ASN 94 HD22 0.09 0.33 -0.06 -0.04 7.74 8.07 3ktdA1 GLY 95 H 0.12 0.10 0.14 -0.55 8.43 8.24 3ktdA1 GLY 95 HA2 0.16 0.24 0.77 -0.51 4.01 4.66 3ktdA1 GLY 95 HA3 0.06 -0.07 0.36 -0.51 4.01 3.84 3ktdA1 PHE 96 H -0.16 0.56 0.38 -0.55 8.34 8.56 3ktdA1 PHE 96 HA 0.06 0.05 0.67 -0.75 4.62 4.64 3ktdA1 PHE 96 HB2 0.11 0.04 0.08 -0.04 3.15 3.35 3ktdA1 PHE 96 HB3 0.10 0.12 -0.25 -0.04 3.06 2.99 3ktdA1 PHE 96 HD2 0.19 0.13 -0.34 -0.04 7.28 7.22 3ktdA1 PHE 96 HE2 0.07 -0.03 -0.20 -0.04 7.38 7.19 3ktdA1 PHE 96 HZ 0.06 -0.02 -0.17 -0.04 7.32 7.16 3ktdA1 THR 97 H 0.23 0.72 0.41 -0.55 8.28 9.09 3ktdA1 THR 97 HA 0.09 0.09 0.91 -0.75 4.39 4.72 3ktdA1 THR 97 HB -0.05 -0.03 -0.08 -0.04 4.32 4.12 3ktdA1 THR 97 HG23 0.08 -0.01 -0.14 -0.04 1.22 1.11 3ktdA1 ASP 98 H 0.21 0.13 0.28 -0.55 8.40 8.47 3ktdA1 ASP 98 HA 0.18 0.21 1.02 -0.75 4.63 5.28 3ktdA1 ASP 98 HB2 0.15 -0.03 0.29 -0.04 2.71 3.08 3ktdA1 ASP 98 HB3 0.32 -0.01 0.02 -0.04 2.70 2.99 3ktdA1 VAL 99 H 0.08 0.12 0.30 -0.55 8.24 8.19 3ktdA1 VAL 99 HA -0.01 0.38 0.84 -0.75 4.13 4.58 3ktdA1 VAL 99 HB -0.08 0.05 0.10 -0.04 2.12 2.15 3ktdA1 VAL 99 HG13 0.03 0.00 -0.36 -0.04 0.97 0.60 3ktdA1 VAL 99 HG23 0.03 -0.01 0.00 -0.04 0.95 0.93 3ktdA1 VAL 100 H 0.04 -0.02 0.15 -0.55 8.24 7.86 3ktdA1 VAL 100 HA -0.02 0.05 0.36 -0.75 4.13 3.76 3ktdA1 VAL 100 HB 0.01 0.05 0.20 -0.04 2.12 2.34 3ktdA1 VAL 100 HG13 -0.02 -0.13 0.04 -0.04 0.97 0.82 3ktdA1 VAL 100 HG23 0.03 -0.03 0.16 -0.04 0.95 1.07 3ktdA1 SER 101 H -0.09 0.08 0.22 -0.55 8.46 8.11 3ktdA1 SER 101 HA -1.03 0.19 0.40 -0.75 4.49 3.29 3ktdA1 SER 101 HB2 0.13 -0.00 -0.05 -0.04 3.95 3.99 3ktdA1 SER 101 HB3 0.03 0.13 0.13 -0.04 3.93 4.18 3ktdA1 VAL 102 H -0.05 0.04 -0.27 -0.55 8.24 7.41 3ktdA1 VAL 102 HA 0.15 0.17 0.81 -0.75 4.13 4.51 3ktdA1 VAL 102 HB 0.01 -0.03 -0.04 -0.04 2.12 2.02 3ktdA1 VAL 102 HG13 0.07 -0.05 -0.15 -0.04 0.97 0.80 3ktdA1 VAL 102 HG23 0.03 0.02 -0.22 -0.04 0.95 0.74 3ktdA1 LYS 103 H 0.11 0.05 0.15 -0.55 8.42 8.18 3ktdA1 LYS 103 HA 0.03 0.26 0.85 -0.75 4.32 4.71 3ktdA1 LYS 103 HB2 -0.05 0.02 0.07 -0.04 1.87 1.88 3ktdA1 LYS 103 HB3 -0.05 -0.10 -0.05 -0.04 1.79 1.55 3ktdA1 LYS 103 HG2 -0.28 0.18 -0.47 -0.04 1.46 0.85 3ktdA1 LYS 103 HG3 -0.74 0.08 -0.22 -0.04 1.46 0.53 3ktdA1 LYS 103 HD2 -0.12 -0.01 -0.23 -0.04 1.69 1.29 3ktdA1 LYS 103 HD3 0.01 -0.18 -0.02 -0.04 1.68 1.45 3ktdA1 LYS 103 HE2 -0.06 0.21 -0.48 -0.04 2.99 2.62 3ktdA1 LYS 103 HE3 0.04 -0.21 -0.06 -0.04 2.99 2.72 3ktdA1 THR 104 H 0.09 0.14 0.17 -0.55 8.28 8.13 3ktdA1 THR 104 HA 0.14 0.04 0.44 -0.75 4.39 4.26 3ktdA1 THR 104 HB 0.07 0.05 0.13 -0.04 4.32 4.52 3ktdA1 THR 104 HG23 0.06 0.02 -0.07 -0.04 1.22 1.19 3ktdA1 ALA 105 H 0.05 0.10 -0.20 -0.55 8.40 7.81 3ktdA1 ALA 105 HA 0.02 0.10 0.33 -0.75 4.34 4.04 3ktdA1 ALA 105 HB3 0.01 0.06 0.03 -0.04 1.41 1.48 3ktdA1 VAL 106 H 0.07 0.12 -0.48 -0.55 8.24 7.39 3ktdA1 VAL 106 HA 0.01 0.08 0.43 -0.75 4.13 3.89 3ktdA1 VAL 106 HB 0.13 0.09 0.15 -0.04 2.12 2.45 3ktdA1 VAL 106 HG13 0.02 -0.00 -0.12 -0.04 0.97 0.83 3ktdA1 VAL 106 HG23 0.05 -0.00 0.02 -0.04 0.95 0.97 3ktdA1 TYR 107 H 0.22 0.56 0.05 -0.55 8.29 8.57 3ktdA1 TYR 107 HA -0.03 0.05 0.38 -0.75 4.56 4.21 3ktdA1 TYR 107 HB2 0.15 0.03 0.15 -0.04 3.06 3.36 3ktdA1 TYR 107 HB3 0.05 0.02 0.16 -0.04 2.98 3.18 3ktdA1 TYR 107 HD2 0.15 0.00 0.04 -0.04 7.15 7.30 3ktdA1 TYR 107 HE2 0.06 0.05 -0.00 -0.04 6.85 6.92 3ktdA1 ASP 108 H 0.06 0.58 -0.15 -0.55 8.40 8.34 3ktdA1 ASP 108 HA -0.14 -0.00 0.42 -0.75 4.63 4.15 3ktdA1 ASP 108 HB2 -0.01 0.13 0.11 -0.04 2.71 2.90 3ktdA1 ASP 108 HB3 -0.04 -0.00 -0.03 -0.04 2.70 2.58 3ktdA1 ALA 109 H -0.03 0.38 -0.24 -0.55 8.40 7.97 3ktdA1 ALA 109 HA -0.05 0.01 0.40 -0.75 4.34 3.94 3ktdA1 ALA 109 HB3 -0.04 0.02 0.11 -0.04 1.41 1.46 3ktdA1 VAL 110 H -0.10 0.49 -0.21 -0.55 8.24 7.87 3ktdA1 VAL 110 HA -0.07 0.06 0.44 -0.75 4.13 3.80 3ktdA1 VAL 110 HB -0.15 0.05 0.16 -0.04 2.12 2.14 3ktdA1 VAL 110 HG13 0.05 -0.01 -0.14 -0.04 0.97 0.84 3ktdA1 VAL 110 HG23 -0.44 0.01 -0.08 -0.04 0.95 0.40 3ktdA1 LYS 111 H -0.18 0.59 0.01 -0.55 8.42 8.28 3ktdA1 LYS 111 HA -0.12 0.05 0.51 -0.75 4.32 4.01 3ktdA1 LYS 111 HB2 -0.25 0.05 0.17 -0.04 1.87 1.81 3ktdA1 LYS 111 HB3 -0.18 -0.03 0.01 -0.04 1.79 1.55 3ktdA1 LYS 111 HG2 -0.31 -0.00 0.02 -0.04 1.46 1.12 3ktdA1 LYS 111 HG3 -0.72 0.07 0.03 -0.04 1.46 0.79 3ktdA1 LYS 111 HD2 -0.28 0.01 -0.03 -0.04 1.69 1.35 3ktdA1 LYS 111 HD3 -0.59 -0.08 -0.05 -0.04 1.68 0.92 3ktdA1 LYS 111 HE2 -0.98 -0.02 -0.24 -0.04 2.99 1.70 3ktdA1 LYS 111 HE3 -0.31 0.04 -0.06 -0.04 2.99 2.62 3ktdA1 ALA 112 H -0.09 0.61 -0.12 -0.55 8.40 8.25 3ktdA1 ALA 112 HA -0.05 -0.00 0.40 -0.75 4.34 3.93 3ktdA1 ALA 112 HB3 -0.05 0.01 0.09 -0.04 1.41 1.41 3ktdA1 ARG 113 H -0.09 0.26 -0.62 -0.55 8.46 7.45 3ktdA1 ARG 113 HA -0.11 0.11 0.73 -0.75 4.34 4.31 3ktdA1 ARG 113 HB2 -0.18 0.09 0.07 -0.04 1.90 1.83 3ktdA1 ARG 113 HB3 -0.51 -0.03 0.11 -0.04 1.80 1.33 3ktdA1 ARG 113 HG2 -0.15 -0.03 -0.04 -0.04 1.67 1.42 3ktdA1 ARG 113 HG3 -0.10 -0.04 -0.18 -0.04 1.67 1.30 3ktdA1 ARG 113 HD2 -0.11 0.06 -0.07 -0.04 3.22 3.06 3ktdA1 ARG 113 HD3 -0.15 -0.04 -0.11 -0.04 3.22 2.87 3ktdA1 ASN 114 H -0.04 0.42 -0.36 -0.55 8.53 8.00 3ktdA1 ASN 114 HA 0.03 0.02 0.24 -0.75 4.76 4.30 3ktdA1 ASN 114 HB2 0.09 0.14 -0.15 -0.04 2.88 2.92 3ktdA1 ASN 114 HB3 0.11 -0.07 0.11 -0.04 2.79 2.90 3ktdA1 ASN 114 HD21 0.02 -0.05 -0.06 -0.04 7.03 6.90 3ktdA1 ASN 114 HD22 0.04 0.02 -0.19 -0.04 7.74 7.58 3ktdA1 GLN 116 HA 0.25 -0.06 0.22 -0.75 4.36 4.01 3ktdA1 GLN 116 HB2 0.06 -0.07 0.01 -0.04 2.15 2.11 3ktdA1 GLN 116 HB3 -0.02 -0.01 -0.01 -0.04 2.02 1.94 3ktdA1 GLN 116 HG2 -0.32 0.03 -0.18 -0.04 2.40 1.89 3ktdA1 GLN 116 HG3 -0.20 -0.06 -0.09 -0.04 2.39 2.00 3ktdA1 GLN 116 HE21 -0.04 0.11 0.02 -0.04 6.97 7.02 3ktdA1 GLN 116 HE22 -0.09 -0.03 -0.05 -0.04 7.69 7.48 3ktdA1 HIS 117 H 0.21 0.33 0.30 -0.55 8.41 8.71 3ktdA1 HIS 117 HA 0.14 0.02 0.56 -0.75 4.63 4.59 3ktdA1 HIS 117 HB2 0.14 0.14 0.15 -0.04 3.26 3.65 3ktdA1 HIS 117 HB3 0.15 -0.05 0.15 -0.04 3.20 3.40 3ktdA1 HIS 117 HD2 0.03 -0.12 -0.02 -0.04 6.97 6.82 3ktdA1 HIS 117 HE1 0.01 -0.00 -0.01 -0.04 7.75 7.71 3ktdA1 ARG 118 H 0.30 0.09 -0.35 -0.55 8.46 7.94 3ktdA1 ARG 118 HA 0.25 0.17 0.83 -0.75 4.34 4.82 3ktdA1 ARG 118 HB2 0.43 -0.01 -0.07 -0.04 1.90 2.20 3ktdA1 ARG 118 HB3 0.31 0.18 0.10 -0.04 1.80 2.35 3ktdA1 ARG 118 HG2 0.27 -0.20 -0.41 -0.04 1.67 1.29 3ktdA1 ARG 118 HG3 0.26 0.19 -0.17 -0.04 1.67 1.91 3ktdA1 ARG 118 HD2 0.19 0.19 -0.46 -0.04 3.22 3.10 3ktdA1 ARG 118 HD3 0.20 -0.07 -0.08 -0.04 3.22 3.22 3ktdA1 TYR 119 H 0.32 0.22 -0.16 -0.55 8.29 8.12 3ktdA1 TYR 119 HA -0.81 0.42 0.87 -0.75 4.56 4.28 3ktdA1 TYR 119 HB2 -0.46 0.05 -0.10 -0.04 3.06 2.50 3ktdA1 TYR 119 HB3 0.06 -0.03 0.07 -0.04 2.98 3.04 3ktdA1 TYR 119 HD2 -0.06 0.10 -0.11 -0.04 7.15 7.04 3ktdA1 TYR 119 HE2 0.13 -0.09 -0.09 -0.04 6.85 6.76 3ktdA1 VAL 120 H -0.44 0.71 0.28 -0.55 8.24 8.24 3ktdA1 VAL 120 HA -0.17 0.02 0.72 -0.75 4.13 3.94 3ktdA1 VAL 120 HB -0.25 0.04 0.03 -0.04 2.12 1.90 3ktdA1 VAL 120 HG13 -0.04 0.05 -0.06 -0.04 0.97 0.89 3ktdA1 VAL 120 HG23 -0.44 -0.01 -0.32 -0.04 0.95 0.14 3ktdA1 GLY 121 H -0.57 0.00 0.05 -0.55 8.43 7.36 3ktdA1 GLY 121 HA2 -0.21 -0.02 0.52 -0.51 4.01 3.79 3ktdA1 GLY 121 HA3 -0.16 -0.07 0.33 -0.51 4.01 3.59 3ktdA1 SER 122 H 0.06 0.17 0.28 -0.55 8.46 8.42 3ktdA1 SER 122 HA 0.11 0.18 0.39 -0.75 4.49 4.41 3ktdA1 SER 122 HB2 0.53 0.16 0.18 -0.04 3.95 4.79 3ktdA1 SER 122 HB3 0.17 -0.05 -0.14 -0.04 3.93 3.87 3ktdA1 HIS 123 H 0.05 0.64 0.11 -0.55 8.41 8.66 3ktdA1 HIS 123 HA -0.18 0.17 0.56 -0.75 4.63 4.42 3ktdA1 HIS 123 HB2 -0.08 0.04 -0.32 -0.04 3.26 2.86 3ktdA1 HIS 123 HB3 -0.01 -0.13 -0.02 -0.04 3.20 3.00 3ktdA1 HIS 123 HD2 -0.07 0.19 -0.10 -0.04 6.97 6.95 3ktdA1 HIS 123 HE1 0.06 -0.07 -0.01 -0.04 7.75 7.68 3ktdA1 PRO 124 HA -0.51 0.25 0.77 -0.51 4.44 4.44 3ktdA1 PRO 124 HB2 -0.15 0.12 -0.11 -0.04 2.28 2.10 3ktdA1 PRO 124 HB3 -1.36 0.01 0.01 -0.04 2.02 0.65 3ktdA1 PRO 124 HG2 -0.21 0.03 -0.08 -0.04 2.03 1.73 3ktdA1 PRO 124 HG3 -0.65 -0.06 -0.06 -0.04 2.03 1.22 3ktdA1 PRO 124 HD2 -0.21 0.21 0.18 -0.04 3.68 3.82 3ktdA1 PRO 124 HD3 -0.99 0.10 -0.05 -0.04 3.65 2.66 3ktdA1 ALA 126 HA -0.07 0.02 0.22 -0.75 4.34 3.76 3ktdA1 ALA 126 HB3 -0.08 -0.07 -0.12 -0.04 1.41 1.10 3ktdA1 GLY 127 H -0.08 0.01 -0.00 -0.55 8.43 7.81 3ktdA1 GLY 127 HA2 -0.01 0.13 0.36 -0.51 4.01 3.98 3ktdA1 GLY 127 HA3 -0.04 -0.08 0.37 -0.51 4.01 3.75 3ktdA1 THR 128 H -0.01 0.14 0.10 -0.55 8.28 7.95 3ktdA1 THR 128 HA 0.01 0.16 0.69 -0.75 4.39 4.49 3ktdA1 THR 128 HB -0.01 -0.03 0.06 -0.04 4.32 4.30 3ktdA1 THR 128 HG23 0.03 0.02 -0.01 -0.04 1.22 1.22 3ktdA1 ALA 129 H 0.00 0.24 0.09 -0.55 8.40 8.19 3ktdA1 ALA 129 HA 0.00 0.01 0.07 -0.75 4.34 3.67 3ktdA1 ALA 129 HB3 -0.00 0.01 0.06 -0.04 1.41 1.44 3ktdA1 SER 131 HA -0.00 0.00 0.38 -0.75 4.49 4.11 3ktdA1 SER 131 HB2 -0.02 0.00 0.02 -0.04 3.95 3.91 3ktdA1 SER 131 HB3 -0.01 0.02 0.06 -0.04 3.93 3.96 3ktdA1 GLY 132 H 0.01 0.09 0.09 -0.55 8.43 8.09 3ktdA1 GLY 132 HA2 0.05 0.15 0.63 -0.51 4.01 4.33 3ktdA1 GLY 132 HA3 0.06 -0.06 0.42 -0.51 4.01 3.92 3ktdA1 TRP 133 H 0.23 0.06 0.18 -0.55 7.97 7.88 3ktdA1 TRP 133 HA -0.05 0.30 0.46 -0.75 4.62 4.57 3ktdA1 TRP 133 HB2 -0.06 0.05 0.16 -0.04 3.23 3.34 3ktdA1 TRP 133 HB3 -0.04 -0.15 0.16 -0.04 3.23 3.17 3ktdA1 TRP 133 HD1 -0.01 -0.09 -0.08 -0.04 7.22 7.00 3ktdA1 TRP 133 HE1 0.03 0.04 -0.18 -0.04 10.20 10.05 3ktdA1 TRP 133 HE3 -0.10 0.10 0.05 -0.04 7.59 7.60 3ktdA1 TRP 133 HZ2 0.05 0.07 -0.05 -0.04 7.44 7.46 3ktdA1 TRP 133 HZ3 -0.28 0.02 -0.00 -0.04 7.13 6.83 3ktdA1 TRP 133 HH2 -1.03 0.07 -0.07 -0.04 7.19 6.11 3ktdA1 SER 134 H 0.02 -0.03 -0.15 -0.55 8.46 7.76 3ktdA1 SER 134 HA -0.38 0.17 0.38 -0.75 4.49 3.91 3ktdA1 SER 134 HB2 -0.09 0.10 0.07 -0.04 3.95 3.99 3ktdA1 SER 134 HB3 -0.03 -0.06 0.06 -0.04 3.93 3.86 3ktdA1 ALA 135 H -0.10 0.17 -0.61 -0.55 8.40 7.31 3ktdA1 ALA 135 HA -0.11 0.13 0.48 -0.75 4.34 4.08 3ktdA1 ALA 135 HB3 -0.06 -0.01 -0.03 -0.04 1.41 1.27 3ktdA1 SER 136 H -0.37 0.39 -0.46 -0.55 8.46 7.47 3ktdA1 SER 136 HA -0.16 0.13 0.18 -0.75 4.49 3.88 3ktdA1 SER 136 HB2 -0.27 -0.03 -0.35 -0.04 3.95 3.26 3ktdA1 SER 136 HB3 -0.26 -0.07 -0.12 -0.04 3.93 3.44 3ktdA1 ASP 138 HA 0.04 -0.10 0.25 -0.75 4.63 4.06 3ktdA1 ASP 138 HB2 0.01 0.01 0.04 -0.04 2.71 2.73 3ktdA1 ASP 138 HB3 0.04 0.01 -0.02 -0.04 2.70 2.69 3ktdA1 GLY 139 H 0.07 0.10 0.12 -0.55 8.43 8.17 3ktdA1 GLY 139 HA2 0.07 0.02 0.33 -0.51 4.01 3.92 3ktdA1 GLY 139 HA3 0.02 0.09 0.31 -0.51 4.01 3.92 3ktdA1 LEU 140 H -0.11 0.05 -0.23 -0.55 8.37 7.54 3ktdA1 LEU 140 HA -0.18 0.13 0.40 -0.75 4.35 3.95 3ktdA1 LEU 140 HB2 -0.31 0.04 0.05 -0.04 1.64 1.38 3ktdA1 LEU 140 HB3 -0.83 -0.06 0.04 -0.04 1.64 0.74 3ktdA1 LEU 140 HG -0.72 0.08 -0.24 -0.04 1.64 0.71 3ktdA1 LEU 140 HD13 -0.20 -0.01 0.04 -0.04 0.93 0.72 3ktdA1 LEU 140 HD23 -0.54 -0.03 -0.09 -0.04 0.89 0.20 3ktdA1 PHE 141 H 0.02 -0.01 -0.22 -0.55 8.34 7.59 3ktdA1 PHE 141 HA 0.08 0.15 0.46 -0.75 4.62 4.55 3ktdA1 PHE 141 HB2 0.17 0.22 -0.01 -0.04 3.15 3.49 3ktdA1 PHE 141 HB3 0.29 0.02 -0.01 -0.04 3.06 3.32 3ktdA1 PHE 141 HD2 0.11 0.05 -0.06 -0.04 7.28 7.34 3ktdA1 PHE 141 HE2 -0.07 -0.02 -0.23 -0.04 7.38 7.01 3ktdA1 PHE 141 HZ 0.00 -0.03 -0.05 -0.04 7.32 7.20 3ktdA1 LYS 142 H 0.09 0.09 -0.41 -0.55 8.42 7.64 3ktdA1 LYS 142 HA 0.10 0.10 0.43 -0.75 4.32 4.19 3ktdA1 ARG 143 H 0.07 0.73 0.40 -0.55 8.46 9.11 3ktdA1 ARG 143 HA 0.04 0.01 0.35 -0.75 4.34 4.00 3ktdA1 ARG 143 HB2 0.02 0.13 -0.09 -0.04 1.90 1.93 3ktdA1 ARG 143 HB3 0.02 -0.03 0.19 -0.04 1.80 1.94 3ktdA1 ALA 144 H 0.12 0.58 -0.47 -0.55 8.40 8.08 3ktdA1 ALA 144 HA 0.06 0.07 0.76 -0.75 4.34 4.48 3ktdA1 ALA 144 HB3 0.13 0.02 0.04 -0.04 1.41 1.56 3ktdA1 VAL 145 H 0.05 0.11 0.19 -0.55 8.24 8.03 3ktdA1 VAL 145 HA 0.09 0.22 0.72 -0.75 4.13 4.41 3ktdA1 VAL 145 HB 0.01 -0.05 0.13 -0.04 2.12 2.17 3ktdA1 VAL 145 HG13 0.06 -0.01 -0.13 -0.04 0.97 0.85 3ktdA1 VAL 145 HG23 0.03 0.01 0.04 -0.04 0.95 1.00 3ktdA1 TRP 146 H 0.21 0.71 0.24 -0.55 7.97 8.58 3ktdA1 TRP 146 HA -0.04 0.12 0.83 -0.75 4.62 4.77 3ktdA1 TRP 146 HB2 -0.05 0.04 -0.16 -0.04 3.23 3.02 3ktdA1 TRP 146 HB3 -0.08 -0.03 -0.03 -0.04 3.23 3.05 3ktdA1 TRP 146 HD1 -0.08 0.11 -0.58 -0.04 7.22 6.63 3ktdA1 TRP 146 HE1 -0.11 -0.05 -0.11 -0.04 10.20 9.89 3ktdA1 TRP 146 HE3 -0.34 0.06 -0.08 -0.04 7.59 7.19 3ktdA1 TRP 146 HZ2 -0.17 -0.05 -0.13 -0.04 7.44 7.06 3ktdA1 TRP 146 HZ3 -1.80 -0.05 -0.07 -0.04 7.13 5.17 3ktdA1 TRP 146 HH2 -0.44 -0.08 -0.10 -0.04 7.19 6.52 3ktdA1 VAL 147 H 0.03 0.64 0.21 -0.55 8.24 8.57 3ktdA1 VAL 147 HA 0.18 0.33 0.75 -0.75 4.13 4.63 3ktdA1 VAL 147 HB 0.15 -0.06 0.11 -0.04 2.12 2.28 3ktdA1 VAL 147 HG13 0.16 -0.03 -0.23 -0.04 0.97 0.83 3ktdA1 VAL 147 HG23 0.19 0.02 -0.02 -0.04 0.95 1.10 3ktdA1 VAL 148 H 0.18 0.51 0.23 -0.55 8.24 8.61 3ktdA1 VAL 148 HA 0.12 0.23 0.88 -0.75 4.13 4.61 3ktdA1 VAL 148 HB 0.00 -0.06 0.01 -0.04 2.12 2.03 3ktdA1 VAL 148 HG13 -0.21 0.03 -0.12 -0.04 0.97 0.63 3ktdA1 VAL 148 HG23 -0.10 0.03 -0.25 -0.04 0.95 0.59 3ktdA1 THR 149 H 0.09 0.66 0.15 -0.55 8.28 8.62 3ktdA1 THR 149 HA 0.18 0.33 0.65 -0.75 4.39 4.79 3ktdA1 THR 149 HB -0.12 -0.32 0.21 -0.04 4.32 4.05 3ktdA1 THR 149 HG23 -0.07 0.07 -0.14 -0.04 1.22 1.03 3ktdA1 PHE 150 H -0.19 0.04 0.13 -0.55 8.34 7.76 3ktdA1 PHE 150 HA 0.49 0.17 0.50 -0.75 4.62 5.02 3ktdA1 PHE 150 HB2 0.06 -0.05 0.13 -0.04 3.15 3.26 3ktdA1 PHE 150 HB3 0.34 0.26 -0.18 -0.04 3.06 3.43 3ktdA1 PHE 150 HD2 0.24 0.06 -0.13 -0.04 7.28 7.40 3ktdA1 PHE 150 HE2 -0.10 0.05 -0.37 -0.04 7.38 6.92 3ktdA1 PHE 150 HZ -0.07 0.05 -0.32 -0.04 7.32 6.94 3ktdA1 ASP 151 H -0.21 0.15 0.16 -0.55 8.40 7.96 3ktdA1 ASP 151 HA -0.21 0.09 0.35 -0.75 4.63 4.11 3ktdA1 ASP 151 HB2 -0.48 0.09 0.12 -0.04 2.71 2.40 3ktdA1 ASP 151 HB3 -0.06 0.04 0.09 -0.04 2.70 2.73 3ktdA1 GLN 152 H -0.30 0.13 -0.17 -0.55 8.47 7.58 3ktdA1 GLN 152 HA -0.24 -0.01 0.30 -0.75 4.36 3.66 3ktdA1 GLN 152 HB2 -1.70 0.02 -0.01 -0.04 2.15 0.42 3ktdA1 GLN 152 HB3 -0.97 0.04 -0.05 -0.04 2.02 0.99 3ktdA1 GLN 152 HG2 -0.67 0.22 0.00 -0.04 2.40 1.92 3ktdA1 GLN 152 HG3 -0.20 -0.10 -0.00 -0.04 2.39 2.05 3ktdA1 GLN 152 HE21 0.39 -0.03 0.07 -0.04 6.97 7.36 3ktdA1 GLN 152 HE22 0.27 0.47 0.21 -0.04 7.69 8.60 3ktdA1 LEU 153 H -0.29 0.24 -0.44 -0.55 8.37 7.34 3ktdA1 LEU 153 HA -0.41 0.12 0.56 -0.75 4.35 3.87 3ktdA1 LEU 153 HB2 -0.04 0.12 0.05 -0.04 1.64 1.72 3ktdA1 LEU 153 HB3 -0.68 -0.05 0.06 -0.04 1.64 0.92 3ktdA1 LEU 153 HG -0.24 -0.06 -0.03 -0.04 1.64 1.27 3ktdA1 LEU 153 HD13 -0.38 -0.01 -0.00 -0.04 0.93 0.50 3ktdA1 LEU 153 HD23 -0.17 0.00 -0.06 -0.04 0.89 0.62 3ktdA1 PHE 154 H -0.00 0.40 -0.10 -0.55 8.34 8.09 3ktdA1 PHE 154 HA -0.08 0.24 0.98 -0.75 4.62 5.00 3ktdA1 PHE 154 HB2 -0.07 -0.06 0.04 -0.04 3.15 3.03 3ktdA1 PHE 154 HB3 -0.04 -0.03 0.14 -0.04 3.06 3.08 3ktdA1 PHE 154 HD2 0.05 0.03 -0.05 -0.04 7.28 7.28 3ktdA1 PHE 154 HE2 -0.07 0.00 -0.08 -0.04 7.38 7.20 3ktdA1 PHE 154 HZ -0.17 -0.10 -0.44 -0.04 7.32 6.57 3ktdA1 ASP 155 H -0.04 0.25 0.10 -0.55 8.40 8.16 3ktdA1 ASP 155 HA 0.02 0.20 0.89 -0.75 4.63 4.98 3ktdA1 ASP 155 HB2 0.02 -0.08 0.17 -0.04 2.71 2.78 3ktdA1 ASP 155 HB3 0.04 -0.04 0.03 -0.04 2.70 2.69 3ktdA1 GLY 156 H -0.02 0.09 0.10 -0.55 8.43 8.05 3ktdA1 GLY 156 HA2 -0.04 0.14 0.31 -0.51 4.01 3.92 3ktdA1 GLY 156 HA3 -0.03 -0.01 0.34 -0.51 4.01 3.80 3ktdA1 THR 157 H -0.08 0.05 -0.69 -0.55 8.28 7.01 3ktdA1 THR 157 HA -0.10 0.10 0.68 -0.75 4.39 4.31 3ktdA1 THR 157 HB -0.23 0.09 0.06 -0.04 4.32 4.19 3ktdA1 THR 157 HG23 -0.40 0.02 -0.19 -0.04 1.22 0.61 3ktdA1 ASP 158 H 0.01 0.15 0.06 -0.55 8.40 8.08 3ktdA1 ASP 158 HA -0.03 0.18 0.67 -0.75 4.63 4.69 3ktdA1 ASP 158 HB2 0.03 0.03 0.05 -0.04 2.71 2.77 3ktdA1 ASP 158 HB3 0.12 -0.02 0.23 -0.04 2.70 2.98 3ktdA1 ILE 159 H -0.10 0.31 0.03 -0.55 8.25 7.94 3ktdA1 ILE 159 HA 0.21 0.15 0.70 -0.75 4.18 4.49 3ktdA1 ILE 159 HB 0.05 -0.04 0.11 -0.04 1.89 1.97 3ktdA1 ILE 159 HG12 -0.66 -0.08 -0.20 -0.04 1.49 0.51 3ktdA1 ILE 159 HG13 -0.25 0.13 -0.03 -0.04 1.21 1.02 3ktdA1 ILE 159 HG23 -0.47 0.00 -0.16 -0.04 0.93 0.26 3ktdA1 ILE 159 HD13 0.05 -0.01 -0.34 -0.04 0.88 0.54 3ktdA1 ASN 160 H 0.19 0.10 0.20 -0.55 8.53 8.47 3ktdA1 ASN 160 HA 0.09 0.26 0.82 -0.75 4.76 5.17 3ktdA1 ASN 160 HB2 0.07 -0.07 0.22 -0.04 2.88 3.06 3ktdA1 ASN 160 HB3 0.07 0.14 -0.03 -0.04 2.79 2.92 3ktdA1 ASN 160 HD21 0.06 0.07 0.04 -0.04 7.03 7.16 3ktdA1 ASN 160 HD22 0.05 0.05 0.04 -0.04 7.74 7.84 3ktdA1 SER 161 H 0.10 0.21 0.17 -0.55 8.46 8.40 3ktdA1 SER 161 HA 0.15 0.06 0.29 -0.75 4.49 4.24 3ktdA1 SER 161 HB2 0.08 0.06 0.08 -0.04 3.95 4.13 3ktdA1 SER 161 HB3 0.08 0.03 0.15 -0.04 3.93 4.15 3ktdA1 THR 162 H 0.13 0.08 -0.18 -0.55 8.28 7.76 3ktdA1 THR 162 HA 0.09 0.11 0.42 -0.75 4.39 4.26 3ktdA1 THR 162 HB 0.11 0.13 0.06 -0.04 4.32 4.57 3ktdA1 THR 162 HG23 0.08 0.00 0.05 -0.04 1.22 1.30 3ktdA1 TRP 163 H 0.34 0.16 -0.15 -0.55 7.97 7.77 3ktdA1 TRP 163 HA 0.10 0.16 0.47 -0.75 4.62 4.60 3ktdA1 TRP 163 HB2 0.11 0.05 0.14 -0.04 3.23 3.50 3ktdA1 TRP 163 HB3 0.08 0.03 0.07 -0.04 3.23 3.37 3ktdA1 TRP 163 HD1 0.07 0.11 -0.29 -0.04 7.22 7.07 3ktdA1 TRP 163 HE1 0.02 0.58 0.08 -0.04 10.20 10.83 3ktdA1 TRP 163 HE3 0.04 0.03 -0.35 -0.04 7.59 7.26 3ktdA1 TRP 163 HZ2 0.07 -0.04 0.01 -0.04 7.44 7.44 3ktdA1 TRP 163 HZ3 -0.25 0.01 -0.08 -0.04 7.13 6.76 3ktdA1 TRP 163 HH2 -0.00 0.00 0.05 -0.04 7.19 7.19 3ktdA1 ILE 164 H 0.36 0.23 -0.14 -0.55 8.25 8.15 3ktdA1 ILE 164 HA 0.20 0.01 0.39 -0.75 4.18 4.03 3ktdA1 ILE 164 HB 0.18 0.13 0.13 -0.04 1.89 2.28 3ktdA1 ILE 164 HG12 0.47 -0.02 -0.02 -0.04 1.49 1.88 3ktdA1 ILE 164 HG13 0.39 0.05 -0.05 -0.04 1.21 1.56 3ktdA1 ILE 164 HG23 0.11 -0.01 -0.08 -0.04 0.93 0.92 3ktdA1 ILE 164 HD13 0.29 -0.02 -0.05 -0.04 0.88 1.06 3ktdA1 SER 165 H 0.08 0.44 -0.32 -0.55 8.46 8.11 3ktdA1 SER 165 HA 0.01 0.01 0.40 -0.75 4.49 4.17 3ktdA1 SER 165 HB2 0.03 -0.05 0.08 -0.04 3.95 3.97 3ktdA1 SER 165 HB3 0.03 0.18 0.19 -0.04 3.93 4.28 3ktdA1 ILE 166 H -0.11 0.39 -0.13 -0.55 8.25 7.84 3ktdA1 ILE 166 HA -0.12 0.06 0.50 -0.75 4.18 3.87 3ktdA1 ILE 166 HB -0.40 0.08 0.10 -0.04 1.89 1.62 3ktdA1 ILE 166 HG12 -0.03 -0.04 0.05 -0.04 1.49 1.44 3ktdA1 ILE 166 HG13 -0.03 0.11 0.08 -0.04 1.21 1.33 3ktdA1 ILE 166 HG23 -0.20 0.00 -0.21 -0.04 0.93 0.47 3ktdA1 ILE 166 HD13 0.04 0.03 0.01 -0.04 0.88 0.93 3ktdA1 TRP 167 H -0.42 0.57 -0.12 -0.55 7.97 7.46 3ktdA1 TRP 167 HA -0.48 0.01 0.32 -0.75 4.62 3.72 3ktdA1 TRP 167 HB2 -1.57 -0.02 0.07 -0.04 3.23 1.67 3ktdA1 TRP 167 HB3 -0.44 0.11 0.14 -0.04 3.23 3.00 3ktdA1 TRP 167 HD1 -0.11 0.01 0.07 -0.04 7.22 7.15 3ktdA1 TRP 167 HE1 0.22 0.09 -0.14 -0.04 10.20 10.33 3ktdA1 TRP 167 HE3 -0.08 0.10 -0.18 -0.04 7.59 7.39 3ktdA1 TRP 167 HZ2 0.09 0.01 -0.11 -0.04 7.44 7.39 3ktdA1 TRP 167 HZ3 -0.13 0.00 -0.09 -0.04 7.13 6.87 3ktdA1 TRP 167 HH2 0.10 -0.02 -0.11 -0.04 7.19 7.11 3ktdA1 LYS 168 H 0.11 0.50 -0.21 -0.55 8.42 8.27 3ktdA1 LYS 168 HA -0.27 -0.01 0.39 -0.75 4.32 3.68 3ktdA1 LYS 168 HB2 -0.01 0.10 0.16 -0.04 1.87 2.08 3ktdA1 LYS 168 HB3 -0.06 0.03 -0.00 -0.04 1.79 1.72 3ktdA1 LYS 168 HG2 0.23 -0.05 0.01 -0.04 1.46 1.60 3ktdA1 LYS 168 HG3 0.25 0.14 0.05 -0.04 1.46 1.86 3ktdA1 LYS 168 HD2 -0.03 0.06 -0.03 -0.04 1.69 1.66 3ktdA1 LYS 168 HD3 -0.06 -0.05 -0.05 -0.04 1.68 1.47 3ktdA1 LYS 168 HE2 0.02 -0.05 -0.22 -0.04 2.99 2.69 3ktdA1 LYS 168 HE3 -0.00 0.03 -0.05 -0.04 2.99 2.93 3ktdA1 ASP 169 H -0.14 0.44 -0.12 -0.55 8.40 8.03 3ktdA1 ASP 169 HA -0.18 -0.01 0.36 -0.75 4.63 4.05 3ktdA1 ASP 169 HB2 -0.13 0.13 0.16 -0.04 2.71 2.83 3ktdA1 ASP 169 HB3 -0.13 -0.01 -0.00 -0.04 2.70 2.51 3ktdA1 VAL 170 H -0.33 0.44 -0.33 -0.55 8.24 7.47 3ktdA1 VAL 170 HA -0.30 -0.01 0.32 -0.75 4.13 3.39 3ktdA1 VAL 170 HB -0.46 0.12 0.09 -0.04 2.12 1.83 3ktdA1 VAL 170 HG13 -0.26 -0.01 -0.18 -0.04 0.97 0.47 3ktdA1 VAL 170 HG23 -0.20 0.00 -0.09 -0.04 0.95 0.62 3ktdA1 VAL 171 H -0.64 0.41 -0.14 -0.55 8.24 7.32 3ktdA1 VAL 171 HA -0.55 0.03 0.43 -0.75 4.13 3.28 3ktdA1 VAL 171 HB -0.70 0.09 0.15 -0.04 2.12 1.62 3ktdA1 VAL 171 HG13 -0.38 -0.03 -0.12 -0.04 0.97 0.40 3ktdA1 VAL 171 HG23 -1.43 0.03 -0.02 -0.04 0.95 -0.51 3ktdA1 GLN 172 H -0.35 0.68 -0.06 -0.55 8.47 8.18 3ktdA1 GLN 172 HA -0.23 0.00 0.28 -0.75 4.36 3.66 3ktdA1 GLN 172 HB2 -0.22 0.05 0.04 -0.04 2.15 1.97 3ktdA1 GLN 172 HB3 -0.18 -0.10 -0.11 -0.04 2.02 1.58 3ktdA1 GLN 172 HG2 -0.18 0.03 -0.06 -0.04 2.40 2.14 3ktdA1 GLN 172 HG3 -0.12 0.16 -0.08 -0.04 2.39 2.31 3ktdA1 GLN 172 HE21 -0.06 -0.05 0.02 -0.04 6.97 6.84 3ktdA1 GLN 172 HE22 -0.08 0.00 -0.01 -0.04 7.69 7.56 3ktdA1 ALA 174 HA -1.41 -0.13 0.23 -0.75 4.34 2.28 3ktdA1 ALA 174 HB3 -1.22 -0.00 -0.02 -0.04 1.41 0.13 3ktdA1 LEU 175 H -0.38 0.67 -0.85 -0.55 8.37 7.27 3ktdA1 LEU 175 HA -0.15 0.13 0.53 -0.75 4.35 4.11 3ktdA1 LEU 175 HB2 -0.18 0.08 0.12 -0.04 1.64 1.62 3ktdA1 LEU 175 HB3 -0.10 -0.09 0.07 -0.04 1.64 1.48 3ktdA1 LEU 175 HG -0.23 0.16 0.02 -0.04 1.64 1.56 3ktdA1 LEU 175 HD13 -0.13 -0.04 -0.02 -0.04 0.93 0.70 3ktdA1 LEU 175 HD23 -0.10 0.04 0.08 -0.04 0.89 0.88 3ktdA1 ALA 176 H -0.25 0.62 0.42 -0.55 8.40 8.64 3ktdA1 ALA 176 HA -0.04 0.02 0.44 -0.75 4.34 4.00 3ktdA1 ALA 176 HB3 -0.25 0.00 0.05 -0.04 1.41 1.18 3ktdA1 VAL 177 H -0.16 0.24 -0.62 -0.55 8.24 7.15 3ktdA1 VAL 177 HA 0.06 0.18 0.78 -0.75 4.13 4.40 3ktdA1 VAL 177 HB 0.22 -0.14 0.10 -0.04 2.12 2.27 3ktdA1 VAL 177 HG13 0.00 -0.00 -0.23 -0.04 0.97 0.70 3ktdA1 VAL 177 HG23 -0.15 0.02 -0.06 -0.04 0.95 0.71 3ktdA1 GLY 178 H 0.00 0.44 -0.30 -0.55 8.43 8.03 3ktdA1 GLY 178 HA2 0.03 0.06 0.32 -0.51 4.01 3.91 3ktdA1 GLY 178 HA3 0.07 -0.10 0.31 -0.51 4.01 3.78 3ktdA1 ALA 179 H 0.00 0.29 -0.20 -0.55 8.40 7.94 3ktdA1 ALA 179 HA 0.14 0.27 0.70 -0.75 4.34 4.70 3ktdA1 ALA 179 HB3 0.18 -0.01 -0.07 -0.04 1.41 1.47 3ktdA1 GLU 180 H 0.10 0.73 0.25 -0.55 8.60 9.14 3ktdA1 GLU 180 HA 0.01 0.12 0.82 -0.75 4.29 4.48 3ktdA1 GLU 180 HB2 0.05 -0.05 0.04 -0.04 2.09 2.09 3ktdA1 GLU 180 HB3 0.02 -0.02 -0.01 -0.04 1.99 1.95 3ktdA1 GLU 180 HG2 0.02 0.02 -0.11 -0.04 2.34 2.23 3ktdA1 GLU 180 HG3 0.04 0.01 -0.19 -0.04 2.34 2.16 3ktdA1 VAL 181 H -0.03 0.24 0.08 -0.55 8.24 7.98 3ktdA1 VAL 181 HA 0.06 0.34 0.69 -0.75 4.13 4.46 3ktdA1 VAL 181 HB -0.09 -0.02 0.17 -0.04 2.12 2.14 3ktdA1 VAL 181 HG13 -0.09 -0.01 -0.19 -0.04 0.97 0.64 3ktdA1 VAL 181 HG23 -0.24 0.03 -0.08 -0.04 0.95 0.62 3ktdA1 VAL 182 H 0.11 0.39 0.17 -0.55 8.24 8.36 3ktdA1 VAL 182 HA 0.07 0.35 0.90 -0.75 4.13 4.69 3ktdA1 VAL 182 HB 0.11 -0.15 0.02 -0.04 2.12 2.05 3ktdA1 VAL 182 HG13 0.09 0.04 -0.27 -0.04 0.97 0.79 3ktdA1 VAL 182 HG23 0.05 0.04 -0.25 -0.04 0.95 0.76 3ktdA1 PRO 183 HA 0.32 0.35 0.79 -0.51 4.44 5.39 3ktdA1 PRO 183 HB2 0.14 -0.11 -0.05 -0.04 2.28 2.22 3ktdA1 PRO 183 HB3 0.27 0.02 0.01 -0.04 2.02 2.28 3ktdA1 PRO 183 HG2 0.09 0.01 0.04 -0.04 2.03 2.13 3ktdA1 PRO 183 HG3 0.06 -0.03 0.02 -0.04 2.03 2.04 3ktdA1 PRO 183 HD2 0.09 0.31 0.12 -0.04 3.68 4.15 3ktdA1 PRO 183 HD3 0.08 0.19 0.10 -0.04 3.65 3.98 3ktdA1 SER 184 H 0.37 0.41 0.16 -0.55 8.46 8.86 3ktdA1 SER 184 HA 0.27 0.06 0.48 -0.75 4.49 4.54 3ktdA1 SER 184 HB2 0.17 0.24 -0.17 -0.04 3.95 4.15 3ktdA1 SER 184 HB3 0.18 -0.03 -0.14 -0.04 3.93 3.89 3ktdA1 ARG 185 H -0.18 0.17 0.09 -0.55 8.46 7.99 3ktdA1 ARG 185 HA -0.42 -0.02 0.72 -0.75 4.34 3.87 3ktdA1 ARG 185 HB2 -0.20 0.07 0.10 -0.04 1.90 1.82 3ktdA1 ARG 185 HB3 -0.21 -0.13 0.16 -0.04 1.80 1.58 3ktdA1 ARG 185 HG2 -0.59 -0.07 -0.06 -0.04 1.67 0.91 3ktdA1 ARG 185 HG3 -1.20 0.05 -0.11 -0.04 1.67 0.37 3ktdA1 ARG 185 HD2 -0.18 -0.01 0.00 -0.04 3.22 2.99 3ktdA1 ARG 185 HD3 -0.31 0.08 -0.05 -0.04 3.22 2.90 3ktdA1 VAL 186 H -0.13 0.12 0.15 -0.55 8.24 7.83 3ktdA1 VAL 186 HA -0.01 0.17 0.24 -0.75 4.13 3.77 3ktdA1 VAL 186 HB 0.06 -0.10 -0.07 -0.04 2.12 1.98 3ktdA1 VAL 186 HG13 -0.08 0.02 -0.01 -0.04 0.97 0.86 3ktdA1 VAL 186 HG23 0.08 0.03 0.04 -0.04 0.95 1.06 3ktdA1 GLY 187 H -0.01 0.09 -0.09 -0.55 8.43 7.88 3ktdA1 GLY 187 HA2 0.04 0.05 0.45 -0.51 4.01 4.04 3ktdA1 GLY 187 HA3 0.02 0.11 0.29 -0.51 4.01 3.91 3ktdA1 PRO 188 HA 0.02 0.11 0.48 -0.51 4.44 4.54 3ktdA1 PRO 188 HB2 0.04 0.08 0.00 -0.04 2.28 2.36 3ktdA1 PRO 188 HB3 0.02 0.16 0.05 -0.04 2.02 2.21 3ktdA1 PRO 188 HG2 -0.03 0.00 0.04 -0.04 2.03 2.00 3ktdA1 PRO 188 HG3 -0.01 0.10 0.03 -0.04 2.03 2.11 3ktdA1 PRO 188 HD2 -0.03 -0.05 -0.23 -0.04 3.68 3.34 3ktdA1 PRO 188 HD3 -0.02 0.08 0.08 -0.04 3.65 3.75 3ktdA1 HIS 189 H 0.13 0.30 -0.39 -0.55 8.41 7.91 3ktdA1 HIS 189 HA 0.03 0.17 0.45 -0.75 4.63 4.53 3ktdA1 HIS 189 HB2 0.05 0.10 -0.06 -0.04 3.26 3.31 3ktdA1 HIS 189 HB3 0.03 -0.06 0.05 -0.04 3.20 3.17 3ktdA1 HIS 189 HD2 0.13 0.08 -0.09 -0.04 6.97 7.04 3ktdA1 HIS 189 HE1 -0.05 0.35 -0.09 -0.04 7.75 7.91 3ktdA1 ASP 190 H 0.17 0.46 0.01 -0.55 8.40 8.49 3ktdA1 ASP 190 HA 0.06 0.08 0.51 -0.75 4.63 4.53 3ktdA1 ASP 190 HB2 0.09 0.10 0.22 -0.04 2.71 3.08 3ktdA1 ASP 190 HB3 0.10 -0.01 0.11 -0.04 2.70 2.85 3ktdA1 ALA 191 H 0.02 0.50 -0.22 -0.55 8.40 8.15 3ktdA1 ALA 191 HA 0.00 -0.01 0.47 -0.75 4.34 4.05 3ktdA1 ALA 191 HB3 0.00 0.04 0.10 -0.04 1.41 1.52 3ktdA1 ALA 192 H -0.06 0.37 -0.27 -0.55 8.40 7.90 3ktdA1 ALA 192 HA -0.06 0.04 0.52 -0.75 4.34 4.09 3ktdA1 ALA 192 HB3 -0.09 0.06 0.15 -0.04 1.41 1.48 3ktdA1 ALA 193 H -0.28 0.73 0.10 -0.55 8.40 8.40 3ktdA1 ALA 193 HA -0.26 0.06 0.34 -0.75 4.34 3.73 3ktdA1 ALA 193 HB3 -0.40 0.01 0.11 -0.04 1.41 1.09 3ktdA1 ALA 194 H -0.12 0.54 -0.37 -0.55 8.40 7.90 3ktdA1 ALA 194 HA 0.06 -0.04 0.49 -0.75 4.34 4.10 3ktdA1 ALA 194 HB3 0.04 0.03 -0.04 -0.04 1.41 1.41 3ktdA1 ARG 195 H -0.07 0.42 -0.21 -0.55 8.46 8.04 3ktdA1 ARG 195 HA -0.03 -0.01 0.51 -0.75 4.34 4.05 3ktdA1 ARG 195 HB2 -0.06 0.17 0.27 -0.04 1.90 2.24 3ktdA1 ARG 195 HB3 -0.04 -0.03 0.05 -0.04 1.80 1.74 3ktdA1 ARG 195 HG2 -0.02 -0.09 0.08 -0.04 1.67 1.59 3ktdA1 ARG 195 HG3 -0.03 0.13 0.16 -0.04 1.67 1.89 3ktdA1 ARG 195 HD2 -0.03 0.05 0.03 -0.04 3.22 3.23 3ktdA1 ARG 195 HD3 -0.02 -0.02 0.03 -0.04 3.22 3.17 3ktdA1 VAL 196 H -0.11 0.67 0.12 -0.55 8.24 8.38 3ktdA1 VAL 196 HA -0.10 0.12 0.38 -0.75 4.13 3.78 3ktdA1 VAL 196 HB -0.10 0.03 0.12 -0.04 2.12 2.12 3ktdA1 VAL 196 HG13 -0.07 0.01 0.01 -0.04 0.97 0.87 3ktdA1 VAL 196 HG23 -0.09 0.07 -0.13 -0.04 0.95 0.76 3ktdA1 SER 197 H -0.14 0.20 -0.25 -0.55 8.46 7.72 3ktdA1 SER 197 HA -0.07 0.21 0.97 -0.75 4.49 4.85 3ktdA1 SER 197 HB2 -0.04 0.08 -0.10 -0.04 3.95 3.85 3ktdA1 SER 197 HB3 -0.24 0.06 0.15 -0.04 3.93 3.86 3ktdA1 HIS 198 H -0.19 0.63 0.26 -0.55 8.41 8.57 3ktdA1 HIS 198 HA 0.14 0.11 0.56 -0.75 4.63 4.69 3ktdA1 HIS 198 HB2 0.02 0.02 0.29 -0.04 3.26 3.55 3ktdA1 HIS 198 HB3 0.03 0.00 0.11 -0.04 3.20 3.30 3ktdA1 HIS 198 HD2 0.06 0.01 -0.16 -0.04 6.97 6.84 3ktdA1 HIS 198 HE1 0.00 -0.10 -0.12 -0.04 7.75 7.48 3ktdA1 LEU 199 H 0.06 0.77 0.19 -0.55 8.37 8.84 3ktdA1 LEU 199 HA 0.04 -0.03 0.49 -0.75 4.35 4.09 3ktdA1 LEU 199 HB2 0.02 0.01 0.17 -0.04 1.64 1.79 3ktdA1 LEU 199 HB3 -0.01 0.27 0.19 -0.04 1.64 2.04 3ktdA1 LEU 199 HG -0.01 -0.03 -0.15 -0.04 1.64 1.41 3ktdA1 LEU 199 HD13 0.01 -0.04 0.03 -0.04 0.93 0.89 3ktdA1 LEU 199 HD23 -0.01 0.01 -0.02 -0.04 0.89 0.82 3ktdA1 THR 200 H -0.03 0.12 -0.60 -0.55 8.28 7.23 3ktdA1 THR 200 HA -0.08 0.01 0.31 -0.75 4.39 3.87 3ktdA1 THR 200 HB -0.20 0.20 0.00 -0.04 4.32 4.27 3ktdA1 THR 200 HG23 -0.20 -0.01 -0.06 -0.04 1.22 0.90 3ktdA1 HIS 201 H 0.03 0.49 -0.24 -0.55 8.41 8.14 3ktdA1 HIS 201 HA -0.01 -0.01 0.40 -0.75 4.63 4.26 3ktdA1 HIS 201 HB2 0.04 0.15 0.24 -0.04 3.26 3.65 3ktdA1 HIS 201 HB3 0.01 -0.07 0.02 -0.04 3.20 3.12 3ktdA1 HIS 201 HD2 -0.00 0.10 -0.00 -0.04 6.97 7.01 3ktdA1 HIS 201 HE1 0.04 0.01 0.00 -0.04 7.75 7.75 3ktdA1 ILE 202 H 0.08 0.50 -0.07 -0.55 8.25 8.22 3ktdA1 ILE 202 HA 0.04 0.01 0.42 -0.75 4.18 3.89 3ktdA1 ILE 202 HB 0.03 0.08 0.21 -0.04 1.89 2.17 3ktdA1 ILE 202 HG12 0.06 0.21 0.06 -0.04 1.49 1.79 3ktdA1 ILE 202 HG13 0.04 -0.06 -0.01 -0.04 1.21 1.13 3ktdA1 ILE 202 HG23 0.02 -0.03 -0.10 -0.04 0.93 0.78 3ktdA1 ILE 202 HD13 0.02 -0.02 -0.01 -0.04 0.88 0.83 3ktdA1 LEU 203 H 0.00 0.76 -0.04 -0.55 8.37 8.55 3ktdA1 LEU 203 HA -0.00 -0.05 0.44 -0.75 4.35 3.98 3ktdA1 LEU 203 HB2 -0.03 0.17 0.12 -0.04 1.64 1.86 3ktdA1 LEU 203 HB3 -0.02 -0.07 0.04 -0.04 1.64 1.55 3ktdA1 LEU 203 HG -0.01 0.18 0.08 -0.04 1.64 1.85 3ktdA1 LEU 203 HD13 -0.02 -0.01 -0.04 -0.04 0.93 0.81 3ktdA1 LEU 203 HD23 -0.00 -0.04 -0.00 -0.04 0.89 0.81 3ktdA1 ALA 204 H -0.03 0.50 -0.22 -0.55 8.40 8.11 3ktdA1 ALA 204 HA -0.07 0.15 0.54 -0.75 4.34 4.21 3ktdA1 ALA 204 HB3 -0.05 0.01 0.07 -0.04 1.41 1.40 3ktdA1 GLU 205 H 0.01 0.53 -0.12 -0.55 8.60 8.48 3ktdA1 GLU 205 HA -0.00 0.04 0.48 -0.75 4.29 4.06 3ktdA1 GLU 205 HB2 0.01 0.08 0.15 -0.04 2.09 2.29 3ktdA1 GLU 205 HB3 0.01 -0.08 0.06 -0.04 1.99 1.94 3ktdA1 GLU 205 HG2 0.04 0.39 0.13 -0.04 2.34 2.86 3ktdA1 GLU 205 HG3 0.02 -0.08 0.02 -0.04 2.34 2.26 3ktdA1 THR 206 H 0.00 0.54 -0.10 -0.55 8.28 8.17 3ktdA1 THR 206 HA 0.01 -0.03 0.33 -0.75 4.39 3.95 3ktdA1 THR 206 HB 0.01 0.14 0.15 -0.04 4.32 4.58 3ktdA1 THR 206 HG23 0.01 -0.03 -0.04 -0.04 1.22 1.12 3ktdA1 LEU 207 H -0.01 0.62 -0.19 -0.55 8.37 8.24 3ktdA1 LEU 207 HA 0.05 -0.04 0.39 -0.75 4.35 3.99 3ktdA1 LEU 207 HB2 -0.02 0.03 0.08 -0.04 1.64 1.69 3ktdA1 LEU 207 HB3 -0.09 0.19 0.09 -0.04 1.64 1.80 3ktdA1 LEU 207 HG -0.06 -0.02 -0.25 -0.04 1.64 1.27 3ktdA1 LEU 207 HD13 0.14 -0.03 -0.00 -0.04 0.93 0.99 3ktdA1 LEU 207 HD23 -0.11 -0.00 -0.14 -0.04 0.89 0.59 3ktdA1 ALA 208 H -0.03 0.52 -0.18 -0.55 8.40 8.17 3ktdA1 ALA 208 HA 0.09 -0.00 0.41 -0.75 4.34 4.08 3ktdA1 ALA 208 HB3 -0.01 0.04 0.14 -0.04 1.41 1.54 3ktdA1 ILE 209 H 0.03 0.50 -0.20 -0.55 8.25 8.04 3ktdA1 ILE 209 HA 0.04 0.02 0.45 -0.75 4.18 3.93 3ktdA1 ILE 209 HB 0.02 0.14 0.17 -0.04 1.89 2.19 3ktdA1 ILE 209 HG12 0.02 -0.06 0.02 -0.04 1.49 1.43 3ktdA1 ILE 209 HG13 0.02 0.16 0.06 -0.04 1.21 1.41 3ktdA1 ILE 209 HG23 0.02 -0.02 -0.11 -0.04 0.93 0.77 3ktdA1 ILE 209 HD13 0.01 -0.02 -0.04 -0.04 0.88 0.79 3ktdA1 VAL 210 H 0.05 0.58 0.01 -0.55 8.24 8.33 3ktdA1 VAL 210 HA 0.03 -0.01 0.36 -0.75 4.13 3.76 3ktdA1 VAL 210 HB 0.06 0.09 0.11 -0.04 2.12 2.34 3ktdA1 VAL 210 HG13 0.03 -0.02 -0.06 -0.04 0.97 0.88 3ktdA1 VAL 210 HG23 0.03 0.05 0.06 -0.04 0.95 1.04 3ktdA1 GLY 211 H 0.14 0.52 -0.33 -0.55 8.43 8.21 3ktdA1 GLY 211 HA2 -0.01 0.00 0.47 -0.51 4.01 3.97 3ktdA1 GLY 211 HA3 0.11 0.08 0.25 -0.51 4.01 3.94 3ktdA1 ASP 212 H 0.09 0.66 -0.01 -0.55 8.40 8.60 3ktdA1 ASP 212 HA 0.02 -0.01 0.44 -0.75 4.63 4.33 3ktdA1 ASP 212 HB2 0.05 0.05 0.15 -0.04 2.71 2.93 3ktdA1 ASP 212 HB3 0.04 0.08 0.22 -0.04 2.70 3.00 3ktdA1 ASN 213 H 0.03 0.74 -0.16 -0.55 8.53 8.59 3ktdA1 ASN 213 HA 0.01 -0.03 0.41 -0.75 4.76 4.39 3ktdA1 ASN 213 HB2 0.01 0.18 0.09 -0.04 2.88 3.12 3ktdA1 ASN 213 HB3 0.01 -0.08 0.01 -0.04 2.79 2.68 3ktdA1 ASN 213 HD21 0.01 -0.06 -0.08 -0.04 7.03 6.86 3ktdA1 ASN 213 HD22 0.01 -0.01 -0.04 -0.04 7.74 7.66 3ktdA1 GLY 214 H -0.00 0.38 -0.54 -0.55 8.43 7.72 3ktdA1 GLY 214 HA2 -0.01 -0.01 0.41 -0.51 4.01 3.89 3ktdA1 GLY 214 HA3 -0.02 0.01 0.31 -0.51 4.01 3.79 3ktdA1 GLY 215 H -0.01 0.53 -0.38 -0.55 8.43 8.03 3ktdA1 GLY 215 HA2 -0.01 0.10 0.31 -0.51 4.01 3.91 3ktdA1 GLY 215 HA3 -0.01 0.00 0.44 -0.51 4.01 3.94 3ktdA1 ALA 216 H -0.01 0.14 0.19 -0.55 8.40 8.17 3ktdA1 ALA 216 HA -0.01 0.09 0.25 -0.75 4.34 3.90 3ktdA1 ALA 216 HB3 -0.01 0.01 0.11 -0.04 1.41 1.49 3ktdA1 LEU 217 H -0.02 0.14 -0.00 -0.55 8.37 7.94 3ktdA1 LEU 217 HA -0.03 0.06 0.37 -0.75 4.35 4.00 3ktdA1 LEU 217 HB2 -0.02 -0.02 0.13 -0.04 1.64 1.69 3ktdA1 LEU 217 HB3 -0.03 0.08 0.07 -0.04 1.64 1.73 3ktdA1 LEU 217 HG -0.03 0.02 -0.07 -0.04 1.64 1.52 3ktdA1 LEU 217 HD13 -0.02 -0.00 0.04 -0.04 0.93 0.91 3ktdA1 LEU 217 HD23 -0.02 0.01 0.00 -0.04 0.89 0.84 3ktdA1 SER 218 H -0.04 0.24 -0.42 -0.55 8.46 7.70 3ktdA1 SER 218 HA -0.08 -0.00 0.25 -0.75 4.49 3.90 3ktdA1 SER 218 HB2 -0.06 0.15 -0.08 -0.04 3.95 3.92 3ktdA1 SER 218 HB3 -0.11 0.02 -0.01 -0.04 3.93 3.79 3ktdA1 LEU 219 H -0.06 0.46 -0.13 -0.55 8.37 8.09 3ktdA1 LEU 219 HA -0.14 0.02 0.38 -0.75 4.35 3.86 3ktdA1 LEU 219 HB2 -0.02 0.03 0.03 -0.04 1.64 1.63 3ktdA1 LEU 219 HB3 -0.01 -0.03 0.02 -0.04 1.64 1.57 3ktdA1 LEU 219 HG -0.03 0.19 -0.00 -0.04 1.64 1.76 3ktdA1 LEU 219 HD13 0.01 -0.03 -0.04 -0.04 0.93 0.83 3ktdA1 LEU 219 HD23 -0.00 -0.02 -0.18 -0.04 0.89 0.65 3ktdA1 SER 220 H -0.05 0.41 -0.32 -0.55 8.46 7.95 3ktdA1 SER 220 HA -0.02 0.02 0.50 -0.75 4.49 4.24 3ktdA1 SER 220 HB2 -0.02 -0.00 0.09 -0.04 3.95 3.97 3ktdA1 SER 220 HB3 -0.03 0.06 0.16 -0.04 3.93 4.09 3ktdA1 LEU 221 H -0.06 0.59 0.02 -0.55 8.37 8.37 3ktdA1 LEU 221 HA -0.04 0.05 0.50 -0.75 4.35 4.12 3ktdA1 LEU 221 HB2 -0.07 0.05 0.04 -0.04 1.64 1.62 3ktdA1 LEU 221 HB3 -0.04 -0.10 0.09 -0.04 1.64 1.55 3ktdA1 LEU 221 HG -0.04 0.17 0.06 -0.04 1.64 1.79 3ktdA1 LEU 221 HD13 -0.03 -0.03 -0.03 -0.04 0.93 0.80 3ktdA1 LEU 221 HD23 -0.02 -0.02 -0.06 -0.04 0.89 0.74 3ktdA1 ALA 222 H -0.13 0.26 -0.44 -0.55 8.40 7.55 3ktdA1 ALA 222 HA -0.16 -0.10 0.40 -0.75 4.34 3.72 3ktdA1 ALA 222 HB3 -0.32 0.03 0.05 -0.04 1.41 1.12 3ktdA1 ALA 223 H 0.03 -0.04 0.19 -0.55 8.40 8.04 3ktdA1 ALA 223 HA 0.03 0.30 0.78 -0.75 4.34 4.70 3ktdA1 ALA 223 HB3 0.01 -0.00 0.11 -0.04 1.41 1.49 3ktdA1 GLY 224 H 0.03 0.22 0.16 -0.55 8.43 8.29 3ktdA1 GLY 224 HA2 0.03 0.10 0.32 -0.51 4.01 3.95 3ktdA1 GLY 224 HA3 0.03 0.10 0.34 -0.51 4.01 3.97 3ktdA1 SER 225 H 0.05 0.08 -0.16 -0.55 8.46 7.88 3ktdA1 SER 225 HA 0.03 0.12 0.45 -0.75 4.49 4.34 3ktdA1 SER 225 HB2 0.04 0.06 0.05 -0.04 3.95 4.06 3ktdA1 SER 225 HB3 0.03 0.02 0.09 -0.04 3.93 4.03 3ktdA1 TYR 226 H 0.16 0.11 -0.17 -0.55 8.29 7.85 3ktdA1 TYR 226 HA -0.00 0.07 0.38 -0.75 4.56 4.25 3ktdA1 TYR 226 HB2 -0.00 -0.09 0.10 -0.04 3.06 3.03 3ktdA1 TYR 226 HB3 -0.00 0.13 0.08 -0.04 2.98 3.14 3ktdA1 TYR 226 HD2 -0.00 0.00 -0.15 -0.04 7.15 6.96 3ktdA1 TYR 226 HE2 -0.00 0.05 -0.08 -0.04 6.85 6.77 3ktdA1 ARG 227 H 0.13 0.48 -0.08 -0.55 8.46 8.44 3ktdA1 ARG 227 HA 0.01 0.05 0.38 -0.75 4.34 4.03 3ktdA1 ARG 227 HB2 0.04 0.02 0.08 -0.04 1.90 1.99 3ktdA1 ARG 227 HB3 0.01 0.01 -0.08 -0.04 1.80 1.71 3ktdA1 ARG 227 HG2 0.06 0.01 -0.03 -0.04 1.67 1.67 3ktdA1 ARG 227 HG3 0.08 0.03 -0.13 -0.04 1.67 1.61 3ktdA1 ARG 227 HD2 0.03 -0.07 -0.09 -0.04 3.22 3.05 3ktdA1 ARG 227 HD3 0.02 0.01 -0.05 -0.04 3.22 3.16 3ktdA1 ASP 228 H -0.00 0.48 -0.25 -0.55 8.40 8.08 3ktdA1 ASP 228 HA -0.03 0.03 0.37 -0.75 4.63 4.24 3ktdA1 ASP 228 HB2 -0.01 0.07 0.17 -0.04 2.71 2.90 3ktdA1 ASP 228 HB3 -0.02 -0.01 0.02 -0.04 2.70 2.64 3ktdA1 SER 229 H -0.07 0.51 -0.03 -0.55 8.46 8.33 3ktdA1 SER 229 HA -0.08 0.07 0.50 -0.75 4.49 4.22 3ktdA1 SER 229 HB2 -0.10 0.04 0.10 -0.04 3.95 3.95 3ktdA1 SER 229 HB3 -0.09 -0.04 0.06 -0.04 3.93 3.82 3ktdA1 THR 230 H -0.22 0.45 -0.36 -0.55 8.28 7.60 3ktdA1 THR 230 HA -0.16 0.18 0.97 -0.75 4.39 4.63 3ktdA1 THR 230 HB -0.22 -0.06 0.14 -0.04 4.32 4.14 3ktdA1 THR 230 HG23 -0.65 -0.00 -0.13 -0.04 1.22 0.40 3ktdA1 ARG 231 H -0.09 0.35 -0.22 -0.55 8.46 7.95 3ktdA1 ARG 231 HA -0.04 0.06 0.33 -0.75 4.34 3.93 3ktdA1 ARG 231 HB2 -0.04 0.15 0.18 -0.04 1.90 2.15 3ktdA1 ARG 231 HB3 -0.05 0.02 0.16 -0.04 1.80 1.90 3ktdA1 ARG 231 HG2 -0.02 -0.05 -0.21 -0.04 1.67 1.35 3ktdA1 ARG 231 HG3 -0.02 -0.03 0.03 -0.04 1.67 1.62 3ktdA1 ARG 231 HD2 -0.02 0.01 -0.03 -0.04 3.22 3.14 3ktdA1 ARG 231 HD3 -0.01 -0.03 -0.02 -0.04 3.22 3.11 3ktdA1 VAL 232 H -0.06 0.23 -0.11 -0.55 8.24 7.75 3ktdA1 VAL 232 HA 0.04 0.06 0.42 -0.75 4.13 3.89 3ktdA1 VAL 232 HB 0.11 -0.01 0.11 -0.04 2.12 2.29 3ktdA1 VAL 232 HG13 -0.10 0.02 0.02 -0.04 0.97 0.88 3ktdA1 VAL 232 HG23 -0.16 0.02 -0.17 -0.04 0.95 0.60 3ktdA1 ALA 233 H -0.02 0.32 -0.73 -0.55 8.40 7.43 3ktdA1 ALA 233 HA 0.04 0.05 0.51 -0.75 4.34 4.18 3ktdA1 ALA 233 HB3 -0.02 0.05 -0.05 -0.04 1.41 1.34 3ktdA1 GLY 234 H 0.01 0.46 -0.26 -0.55 8.43 8.08 3ktdA1 GLY 234 HA2 0.00 0.04 0.65 -0.51 4.01 4.20 3ktdA1 GLY 234 HA3 0.00 0.02 0.31 -0.51 4.01 3.84 3ktdA1 THR 235 H 0.04 0.23 -0.27 -0.55 8.28 7.72 3ktdA1 THR 235 HA 0.00 0.01 0.37 -0.75 4.39 4.02 3ktdA1 THR 235 HB -0.02 -0.17 0.14 -0.04 4.32 4.24 3ktdA1 THR 235 HG23 0.07 -0.00 0.08 -0.04 1.22 1.33 3ktdA1 ASP 236 H -0.02 0.06 0.15 -0.55 8.40 8.04 3ktdA1 ASP 236 HA -0.01 0.24 0.37 -0.75 4.63 4.47 3ktdA1 ASP 236 HB2 -0.02 0.11 0.18 -0.04 2.71 2.95 3ktdA1 ASP 236 HB3 -0.03 -0.19 0.16 -0.04 2.70 2.60 3ktdA1 PRO 237 HA -0.02 0.13 0.44 -0.51 4.44 4.48 3ktdA1 PRO 237 HB2 -0.01 -0.04 0.05 -0.04 2.28 2.24 3ktdA1 PRO 237 HB3 -0.01 0.06 0.09 -0.04 2.02 2.12 3ktdA1 PRO 237 HG2 -0.01 0.01 0.11 -0.04 2.03 2.10 3ktdA1 PRO 237 HG3 -0.01 0.15 0.11 -0.04 2.03 2.24 3ktdA1 PRO 237 HD2 -0.01 0.01 0.24 -0.04 3.68 3.88 3ktdA1 PRO 237 HD3 -0.01 0.40 0.23 -0.04 3.65 4.23 3ktdA1 GLY 238 H -0.02 0.13 -0.17 -0.55 8.43 7.82 3ktdA1 GLY 238 HA2 -0.03 0.07 0.36 -0.51 4.01 3.91 3ktdA1 GLY 238 HA3 -0.02 0.04 0.27 -0.51 4.01 3.79 3ktdA1 LEU 239 H -0.04 0.15 -0.25 -0.55 8.37 7.68 3ktdA1 LEU 239 HA -0.05 0.01 0.49 -0.75 4.35 4.04 3ktdA1 LEU 239 HB2 -0.07 0.11 0.12 -0.04 1.64 1.76 3ktdA1 LEU 239 HB3 -0.07 0.01 0.04 -0.04 1.64 1.58 3ktdA1 LEU 239 HG -0.03 -0.09 0.07 -0.04 1.64 1.55 3ktdA1 LEU 239 HD13 -0.02 0.02 0.02 -0.04 0.93 0.90 3ktdA1 LEU 239 HD23 -0.03 -0.01 -0.03 -0.04 0.89 0.78 3ktdA1 VAL 240 H -0.08 0.53 -0.04 -0.55 8.24 8.10 3ktdA1 VAL 240 HA -0.20 0.04 0.35 -0.75 4.13 3.57 3ktdA1 VAL 240 HB -0.05 0.02 0.06 -0.04 2.12 2.10 3ktdA1 VAL 240 HG13 -0.04 -0.01 -0.09 -0.04 0.97 0.79 3ktdA1 VAL 240 HG23 -0.10 0.07 -0.12 -0.04 0.95 0.76 3ktdA1 ARG 241 H -0.06 0.46 -0.29 -0.55 8.46 8.03 3ktdA1 ARG 241 HA -0.05 0.03 0.47 -0.75 4.34 4.03 3ktdA1 ARG 241 HB2 -0.04 0.12 0.11 -0.04 1.90 2.05 3ktdA1 ARG 241 HB3 -0.04 -0.10 -0.03 -0.04 1.80 1.60 3ktdA1 ARG 241 HG2 -0.03 -0.05 0.00 -0.04 1.67 1.56 3ktdA1 ARG 241 HG3 -0.03 0.15 0.05 -0.04 1.67 1.80 3ktdA1 ARG 241 HD2 -0.02 -0.03 -0.04 -0.04 3.22 3.08 3ktdA1 ARG 241 HD3 -0.02 -0.03 -0.08 -0.04 3.22 3.05 3ktdA1 ALA 242 H -0.06 0.37 -0.16 -0.55 8.40 8.00 3ktdA1 ALA 242 HA -0.05 -0.04 0.33 -0.75 4.34 3.81 3ktdA1 ALA 242 HB3 -0.05 0.04 0.21 -0.04 1.41 1.57 3ktdA1 CYS 244 HA -0.25 -0.12 0.27 -0.75 4.58 3.73 3ktdA1 CYS 244 HB2 -0.07 0.05 0.07 -0.04 2.97 2.97 3ktdA1 CYS 244 HB3 -0.05 -0.10 -0.04 -0.04 2.97 2.74 3ktdA1 GLU 245 H -0.09 0.82 -0.50 -0.55 8.60 8.29 3ktdA1 GLU 245 HA -0.04 -0.02 0.48 -0.75 4.29 3.95 3ktdA1 GLU 245 HB2 -0.05 0.17 0.15 -0.04 2.09 2.33 3ktdA1 GLU 245 HB3 -0.03 -0.12 0.04 -0.04 1.99 1.84 3ktdA1 GLU 245 HG2 -0.03 -0.09 0.03 -0.04 2.34 2.20 3ktdA1 GLU 245 HG3 -0.04 0.04 0.05 -0.04 2.34 2.35 3ktdA1 SER 246 H -0.08 0.78 0.27 -0.55 8.46 8.89 3ktdA1 SER 246 HA -0.03 -0.00 0.48 -0.75 4.49 4.19 3ktdA1 SER 246 HB2 -0.07 0.03 0.01 -0.04 3.95 3.87 3ktdA1 SER 246 HB3 -0.02 -0.21 0.03 -0.04 3.93 3.69 3ktdA1 ASN 247 H -0.09 0.30 -0.55 -0.55 8.53 7.65 3ktdA1 ASN 247 HA 0.02 0.06 0.80 -0.75 4.76 4.89 3ktdA1 ASN 247 HB2 0.04 -0.06 -0.10 -0.04 2.88 2.72 3ktdA1 ASN 247 HB3 -0.01 0.14 0.05 -0.04 2.79 2.93 3ktdA1 ASN 247 HD21 0.13 0.33 0.10 -0.04 7.03 7.55 3ktdA1 ASN 247 HD22 0.54 0.06 -0.01 -0.04 7.74 8.28 3ktdA1 ALA 248 H -0.01 0.39 -0.23 -0.55 8.40 7.99 3ktdA1 ALA 248 HA -0.00 0.13 0.39 -0.75 4.34 4.09 3ktdA1 ALA 248 HB3 -0.01 0.01 0.13 -0.04 1.41 1.50 3ktdA1 GLY 249 H 0.01 0.11 -0.17 -0.55 8.43 7.83 3ktdA1 GLY 249 HA2 0.01 0.06 0.35 -0.51 4.01 3.92 3ktdA1 GLY 249 HA3 0.01 0.04 0.32 -0.51 4.01 3.88 3ktdA1 PRO 250 HA 0.02 0.03 0.45 -0.51 4.44 4.44 3ktdA1 PRO 250 HB2 0.06 0.15 -0.07 -0.04 2.28 2.38 3ktdA1 PRO 250 HB3 0.03 0.03 -0.04 -0.04 2.02 2.00 3ktdA1 PRO 250 HG2 0.05 -0.03 0.01 -0.04 2.03 2.03 3ktdA1 PRO 250 HG3 0.03 0.03 0.03 -0.04 2.03 2.08 3ktdA1 PRO 250 HD2 0.04 0.11 -0.04 -0.04 3.68 3.75 3ktdA1 PRO 250 HD3 0.03 0.06 0.12 -0.04 3.65 3.81 3ktdA1 LEU 251 H 0.04 0.49 -0.36 -0.55 8.37 8.00 3ktdA1 LEU 251 HA 0.05 0.01 0.55 -0.75 4.35 4.21 3ktdA1 LEU 251 HB2 0.08 0.05 0.10 -0.04 1.64 1.84 3ktdA1 LEU 251 HB3 0.03 0.10 0.13 -0.04 1.64 1.85 3ktdA1 LEU 251 HG 0.03 -0.04 -0.17 -0.04 1.64 1.43 3ktdA1 LEU 251 HD13 0.07 -0.04 0.07 -0.04 0.93 0.99 3ktdA1 LEU 251 HD23 0.03 0.02 -0.04 -0.04 0.89 0.86 3ktdA1 VAL 252 H 0.02 0.72 0.05 -0.55 8.24 8.48 3ktdA1 VAL 252 HA 0.01 -0.01 0.48 -0.75 4.13 3.85 3ktdA1 VAL 252 HB 0.01 0.14 0.21 -0.04 2.12 2.44 3ktdA1 VAL 252 HG13 0.00 -0.02 -0.07 -0.04 0.97 0.84 3ktdA1 VAL 252 HG23 0.00 0.06 0.09 -0.04 0.95 1.07 3ktdA1 LYS 253 H 0.01 0.38 -0.15 -0.55 8.42 8.11 3ktdA1 LYS 253 HA 0.00 0.01 0.42 -0.75 4.32 4.00 3ktdA1 LYS 253 HB2 0.01 0.16 0.14 -0.04 1.87 2.14 3ktdA1 LYS 253 HB3 0.00 -0.01 0.01 -0.04 1.79 1.75 3ktdA1 LYS 253 HG2 0.00 -0.02 0.03 -0.04 1.46 1.43 3ktdA1 LYS 253 HG3 0.01 0.05 0.04 -0.04 1.46 1.52 3ktdA1 LYS 253 HD2 0.01 0.00 0.02 -0.04 1.69 1.68 3ktdA1 LYS 253 HD3 0.01 0.00 0.00 -0.04 1.68 1.65 3ktdA1 LYS 253 HE2 0.01 -0.01 -0.09 -0.04 2.99 2.86 3ktdA1 LYS 253 HE3 0.01 -0.03 -0.04 -0.04 2.99 2.89 3ktdA1 ALA 254 H 0.01 0.41 -0.24 -0.55 8.40 8.03 3ktdA1 ALA 254 HA 0.00 0.02 0.52 -0.75 4.34 4.12 3ktdA1 ALA 254 HB3 0.01 0.05 0.09 -0.04 1.41 1.51 3ktdA1 LEU 255 H 0.01 0.88 0.12 -0.55 8.37 8.83 3ktdA1 LEU 255 HA 0.01 0.00 0.46 -0.75 4.35 4.06 3ktdA1 LEU 255 HB2 0.02 0.05 0.12 -0.04 1.64 1.78 3ktdA1 LEU 255 HB3 0.01 0.05 0.16 -0.04 1.64 1.82 3ktdA1 LEU 255 HG 0.01 -0.04 -0.10 -0.04 1.64 1.47 3ktdA1 LEU 255 HD13 0.01 -0.02 0.06 -0.04 0.93 0.94 3ktdA1 LEU 255 HD23 0.01 0.00 -0.02 -0.04 0.89 0.84 3ktdA1 ASP 256 H 0.00 0.66 -0.24 -0.55 8.40 8.28 3ktdA1 ASP 256 HA 0.00 -0.02 0.49 -0.75 4.63 4.34 3ktdA1 ASP 256 HB2 0.00 0.17 0.15 -0.04 2.71 2.99 3ktdA1 ASP 256 HB3 -0.00 -0.07 0.00 -0.04 2.70 2.59 3ktdA1 GLU 257 H 0.00 0.46 -0.21 -0.55 8.60 8.30 3ktdA1 GLU 257 HA 0.01 0.01 0.61 -0.75 4.29 4.17 3ktdA1 GLU 257 HB2 0.00 0.23 0.23 -0.04 2.09 2.51 3ktdA1 GLU 257 HB3 0.00 -0.06 0.05 -0.04 1.99 1.94 3ktdA1 GLU 257 HG2 0.00 -0.08 0.07 -0.04 2.34 2.29 3ktdA1 GLU 257 HG3 0.00 0.24 0.13 -0.04 2.34 2.67 3ktdA1 ALA 258 H 0.00 0.47 -0.10 -0.55 8.40 8.22 3ktdA1 ALA 258 HA 0.01 0.00 0.44 -0.75 4.34 4.03 3ktdA1 ALA 258 HB3 0.00 0.06 0.14 -0.04 1.41 1.58 3ktdA1 LEU 259 H 0.01 0.59 -0.06 -0.55 8.37 8.36 3ktdA1 LEU 259 HA 0.03 0.01 0.43 -0.75 4.35 4.06 3ktdA1 LEU 259 HB2 0.00 0.07 0.14 -0.04 1.64 1.82 3ktdA1 LEU 259 HB3 0.01 -0.05 0.02 -0.04 1.64 1.58 3ktdA1 LEU 259 HG 0.01 0.18 0.07 -0.04 1.64 1.86 3ktdA1 LEU 259 HD13 0.00 -0.02 -0.04 -0.04 0.93 0.83 3ktdA1 LEU 259 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.84 3ktdA1 ALA 260 H 0.01 0.54 -0.21 -0.55 8.40 8.19 3ktdA1 ALA 260 HA 0.03 -0.00 0.49 -0.75 4.34 4.11 3ktdA1 ALA 260 HB3 0.01 0.04 0.16 -0.04 1.41 1.57 3ktdA1 ILE 261 H 0.03 0.63 -0.10 -0.55 8.25 8.26 3ktdA1 ILE 261 HA 0.03 -0.03 0.41 -0.75 4.18 3.84 3ktdA1 ILE 261 HB 0.02 0.15 0.19 -0.04 1.89 2.20 3ktdA1 ILE 261 HG12 0.01 -0.09 0.03 -0.04 1.49 1.41 3ktdA1 ILE 261 HG13 0.01 0.13 0.11 -0.04 1.21 1.43 3ktdA1 ILE 261 HG23 0.01 -0.03 -0.08 -0.04 0.93 0.80 3ktdA1 ILE 261 HD13 0.01 -0.01 -0.04 -0.04 0.88 0.79 3ktdA1 LEU 262 H 0.03 0.66 -0.08 -0.55 8.37 8.43 3ktdA1 LEU 262 HA 0.02 -0.02 0.44 -0.75 4.35 4.04 3ktdA1 LEU 262 HB2 0.04 0.09 0.15 -0.04 1.64 1.88 3ktdA1 LEU 262 HB3 0.03 -0.05 0.01 -0.04 1.64 1.59 3ktdA1 LEU 262 HG 0.02 0.04 0.06 -0.04 1.64 1.72 3ktdA1 LEU 262 HD13 0.02 -0.01 -0.08 -0.04 0.93 0.82 3ktdA1 LEU 262 HD23 0.01 -0.02 0.01 -0.04 0.89 0.85 3ktdA1 HIS 263 H 0.13 0.63 -0.20 -0.55 8.41 8.43 3ktdA1 HIS 263 HA 0.00 0.02 0.59 -0.75 4.63 4.48 3ktdA1 HIS 263 HB2 0.00 0.06 0.15 -0.04 3.26 3.44 3ktdA1 HIS 263 HB3 0.00 0.12 0.23 -0.04 3.20 3.51 3ktdA1 HIS 263 HD2 0.00 0.01 -0.11 -0.04 6.97 6.82 3ktdA1 HIS 263 HE1 0.00 -0.00 -0.00 -0.04 7.75 7.70 3ktdA1 GLU 264 H 0.09 0.65 -0.01 -0.55 8.60 8.79 3ktdA1 GLU 264 HA -0.02 -0.01 0.45 -0.75 4.29 3.95 3ktdA1 GLU 264 HB2 0.05 0.08 0.16 -0.04 2.09 2.35 3ktdA1 GLU 264 HB3 0.02 0.15 0.17 -0.04 1.99 2.29 3ktdA1 GLU 264 HG2 0.01 -0.05 -0.01 -0.04 2.34 2.25 3ktdA1 GLU 264 HG3 0.00 -0.06 -0.01 -0.04 2.34 2.23 3ktdA1 ALA 265 H -0.00 0.59 -0.16 -0.55 8.40 8.28 3ktdA1 ALA 265 HA -0.01 -0.07 0.51 -0.75 4.34 4.01 3ktdA1 ALA 265 HB3 -0.00 0.05 0.12 -0.04 1.41 1.53 3ktdA1 ARG 266 H -0.06 0.51 -0.20 -0.55 8.46 8.16 3ktdA1 ARG 266 HA -0.05 -0.01 0.47 -0.75 4.34 4.01 3ktdA1 ARG 266 HB2 -0.05 0.09 0.18 -0.04 1.90 2.09 3ktdA1 ARG 266 HB3 -0.17 0.10 0.20 -0.04 1.80 1.88 3ktdA1 ARG 266 HG2 -0.07 -0.02 -0.12 -0.04 1.67 1.42 3ktdA1 ARG 266 HG3 -0.03 -0.03 0.03 -0.04 1.67 1.60 3ktdA1 ARG 266 HD2 -0.00 0.01 0.01 -0.04 3.22 3.19 3ktdA1 ARG 266 HD3 -0.04 -0.01 -0.01 -0.04 3.22 3.12 3ktdA1 GLU 267 H -0.22 0.70 0.04 -0.55 8.60 8.57 3ktdA1 GLU 267 HA -0.12 -0.00 0.41 -0.75 4.29 3.83 3ktdA1 GLU 267 HB2 -0.09 0.13 0.18 -0.04 2.09 2.27 3ktdA1 GLU 267 HB3 -0.07 -0.06 0.02 -0.04 1.99 1.84 3ktdA1 GLU 267 HG2 -0.22 -0.04 0.04 -0.04 2.34 2.09 3ktdA1 GLU 267 HG3 -0.48 0.18 0.01 -0.04 2.34 2.01 3ktdA1 GLY 268 H -0.05 0.45 -0.32 -0.55 8.43 7.96 3ktdA1 GLY 268 HA2 -0.02 -0.07 0.43 -0.51 4.01 3.84 3ktdA1 GLY 268 HA3 -0.02 0.16 0.46 -0.51 4.01 4.09 3ktdA1 LEU 269 H -0.03 0.46 0.00 -0.55 8.37 8.26 3ktdA1 LEU 269 HA -0.02 -0.08 0.56 -0.75 4.35 4.06 3ktdA1 LEU 269 HB2 -0.02 0.08 0.14 -0.04 1.64 1.79 3ktdA1 LEU 269 HB3 -0.01 -0.03 0.05 -0.04 1.64 1.61 3ktdA1 LEU 269 HG -0.01 0.06 0.00 -0.04 1.64 1.64 3ktdA1 LEU 269 HD13 -0.01 -0.01 -0.05 -0.04 0.93 0.82 3ktdA1 LEU 269 HD23 -0.01 -0.03 -0.05 -0.04 0.89 0.76 3ktdA1 THR 270 H -0.03 0.46 -0.30 -0.55 8.28 7.87 3ktdA1 THR 270 HA -0.02 0.13 0.69 -0.75 4.39 4.44 3ktdA1 THR 270 HB -0.02 -0.09 0.15 -0.04 4.32 4.32 3ktdA1 THR 270 HG23 -0.02 -0.03 -0.03 -0.04 1.22 1.10 3ktdA1 ALA 271 H -0.02 0.23 -0.45 -0.55 8.40 7.61 3ktdA1 ALA 271 HA -0.01 0.04 0.56 -0.75 4.34 4.17 3ktdA1 ALA 271 HB3 -0.01 0.02 0.04 -0.04 1.41 1.42 3ktdA1 GLU 272 H -0.01 0.07 0.11 -0.55 8.60 8.23 3ktdA1 GLU 272 HA -0.01 0.07 0.34 -0.75 4.29 3.94 3ktdA1 GLN 273 H -0.01 0.03 -0.28 -0.55 8.47 7.67 3ktdA1 GLN 273 HA -0.01 0.21 0.81 -0.75 4.36 4.61 3ktdA1 GLN 273 HB2 -0.01 -0.10 0.10 -0.04 2.15 2.10 3ktdA1 GLN 273 HB3 -0.01 0.03 -0.01 -0.04 2.02 2.00 3ktdA1 GLN 273 HG2 -0.00 0.00 -0.17 -0.04 2.40 2.19 3ktdA1 GLN 273 HG3 -0.00 -0.06 -0.02 -0.04 2.39 2.26 3ktdA1 GLN 273 HE21 -0.00 -0.02 0.01 -0.04 6.97 6.92 3ktdA1 GLN 273 HE22 -0.00 -0.04 -0.01 -0.04 7.69 7.59 3ktdA1 PRO 274 HA -0.01 0.22 0.50 -0.51 4.44 4.63 3ktdA1 PRO 274 HB2 -0.01 -0.12 0.06 -0.04 2.28 2.18 3ktdA1 PRO 274 HB3 -0.01 0.11 0.17 -0.04 2.02 2.26 3ktdA1 PRO 274 HG2 -0.01 -0.07 0.10 -0.04 2.03 2.01 3ktdA1 PRO 274 HG3 -0.01 0.21 0.08 -0.04 2.03 2.27 3ktdA1 PRO 274 HD2 -0.01 -0.02 0.18 -0.04 3.68 3.79 3ktdA1 PRO 274 HD3 -0.01 0.35 0.05 -0.04 3.65 4.00 3ktdA1 ASN 275 H -0.01 0.66 0.14 -0.55 8.53 8.78 3ktdA1 ASN 275 HA -0.01 0.04 0.79 -0.75 4.76 4.83 3ktdA1 ASN 275 HB2 -0.01 0.14 -0.18 -0.04 2.88 2.80 3ktdA1 ASN 275 HB3 -0.01 0.10 0.11 -0.04 2.79 2.95 3ktdA1 ASN 275 HD21 -0.00 -0.08 0.02 -0.04 7.03 6.93 3ktdA1 ASN 275 HD22 -0.01 0.12 0.00 -0.04 7.74 7.82 3ktdA1 ILE 276 H -0.01 0.20 0.04 -0.55 8.25 7.94 3ktdA1 ILE 276 HA -0.00 0.21 0.77 -0.75 4.18 4.40 3ktdA1 ILE 276 HB -0.00 -0.11 0.20 -0.04 1.89 1.94 3ktdA1 ILE 276 HG12 -0.01 0.07 -0.07 -0.04 1.49 1.44 3ktdA1 ILE 276 HG13 -0.00 -0.03 -0.03 -0.04 1.21 1.11 3ktdA1 ILE 276 HG23 -0.01 0.04 -0.10 -0.04 0.93 0.82 3ktdA1 ILE 276 HD13 0.00 0.01 -0.01 -0.04 0.88 0.84 3ktdA1 GLU 277 H -0.00 0.22 -0.02 -0.55 8.60 8.25 3ktdA1 GLU 277 HA -0.00 0.10 0.45 -0.75 4.29 4.09 3ktdA1 GLU 277 HB2 -0.00 0.01 0.14 -0.04 2.09 2.20 3ktdA1 GLU 277 HB3 0.00 0.04 -0.07 -0.04 1.99 1.93 3ktdA1 GLU 277 HG2 -0.01 0.01 0.06 -0.04 2.34 2.37 3ktdA1 GLU 277 HG3 -0.00 0.03 0.06 -0.04 2.34 2.39 3ktdA1 GLN 278 H 0.00 0.16 -0.08 -0.55 8.47 8.01 3ktdA1 GLN 278 HA 0.01 0.06 0.35 -0.75 4.36 4.02 3ktdA1 GLN 278 HB2 0.01 0.04 0.08 -0.04 2.15 2.24 3ktdA1 GLN 278 HB3 0.01 0.00 0.07 -0.04 2.02 2.06 3ktdA1 GLN 278 HG2 0.01 0.04 -0.21 -0.04 2.40 2.20 3ktdA1 GLN 278 HG3 0.01 -0.02 -0.02 -0.04 2.39 2.32 3ktdA1 GLN 278 HE21 0.01 0.03 -0.02 -0.04 6.97 6.95 3ktdA1 GLN 278 HE22 0.01 0.01 -0.05 -0.04 7.69 7.62 3ktdA1 LEU 279 H 0.01 0.10 -0.25 -0.55 8.37 7.67 3ktdA1 LEU 279 HA 0.02 0.07 0.35 -0.75 4.35 4.03 3ktdA1 LEU 279 HB2 0.01 0.01 0.09 -0.04 1.64 1.70 3ktdA1 LEU 279 HB3 0.01 0.07 0.10 -0.04 1.64 1.78 3ktdA1 LEU 279 HG 0.01 -0.00 -0.18 -0.04 1.64 1.43 3ktdA1 LEU 279 HD13 0.01 0.01 -0.00 -0.04 0.93 0.91 3ktdA1 LEU 279 HD23 0.01 0.01 -0.02 -0.04 0.89 0.85 3ktdA1 ALA 280 H 0.01 0.47 -0.18 -0.55 8.40 8.16 3ktdA1 ALA 280 HA 0.03 0.06 0.48 -0.75 4.34 4.16 3ktdA1 ALA 280 HB3 0.00 0.01 0.11 -0.04 1.41 1.49 3ktdA1 ASP 281 H 0.03 0.81 0.14 -0.55 8.40 8.83 3ktdA1 ASP 281 HA 0.07 0.00 0.50 -0.75 4.63 4.45 3ktdA1 ASP 281 HB2 0.03 0.01 0.09 -0.04 2.71 2.80 3ktdA1 ASP 281 HB3 0.05 0.00 0.03 -0.04 2.70 2.74 3ktdA1 ASN 282 H 0.04 0.58 -0.06 -0.55 8.53 8.54 3ktdA1 ASN 282 HA 0.04 0.02 0.40 -0.75 4.76 4.47 3ktdA1 ASN 282 HB2 0.02 0.16 0.15 -0.04 2.88 3.17 3ktdA1 ASN 282 HB3 0.02 -0.01 -0.06 -0.04 2.79 2.70 3ktdA1 ASN 282 HD21 0.01 -0.04 -0.01 -0.04 7.03 6.95 3ktdA1 ASN 282 HD22 0.02 0.01 -0.04 -0.04 7.74 7.68 3ktdA1 GLY 283 H 0.05 0.56 -0.13 -0.55 8.43 8.36 3ktdA1 GLY 283 HA2 0.02 0.03 0.49 -0.51 4.01 4.04 3ktdA1 GLY 283 HA3 0.04 0.11 0.36 -0.51 4.01 4.02 3ktdA1 TYR 284 H 0.17 0.50 -0.10 -0.55 8.29 8.31 3ktdA1 TYR 284 HA 0.01 0.02 0.39 -0.75 4.56 4.23 3ktdA1 TYR 284 HB2 0.01 0.03 0.16 -0.04 3.06 3.22 3ktdA1 TYR 284 HB3 0.01 0.08 0.20 -0.04 2.98 3.22 3ktdA1 TYR 284 HD2 0.01 0.01 -0.02 -0.04 7.15 7.11 3ktdA1 TYR 284 HE2 0.01 0.00 -0.02 -0.04 6.85 6.79 3ktdA1 ARG 285 H 0.09 0.45 -0.22 -0.55 8.46 8.23 3ktdA1 ARG 285 HA -0.16 0.02 0.37 -0.75 4.34 3.81 3ktdA1 ARG 285 HB2 0.06 0.26 0.21 -0.04 1.90 2.39 3ktdA1 ARG 285 HB3 0.01 0.03 0.02 -0.04 1.80 1.82 3ktdA1 ARG 285 HG2 0.00 -0.00 0.02 -0.04 1.67 1.65 3ktdA1 ARG 285 HG3 0.04 -0.03 0.05 -0.04 1.67 1.68 3ktdA1 ARG 285 HD2 0.04 -0.03 -0.01 -0.04 3.22 3.18 3ktdA1 ARG 285 HD3 0.08 -0.01 -0.02 -0.04 3.22 3.22 3ktdA1 SER 286 H -0.01 0.52 -0.16 -0.55 8.46 8.27 3ktdA1 SER 286 HA -0.01 0.02 0.47 -0.75 4.49 4.21 3ktdA1 SER 286 HB2 -0.00 0.11 0.23 -0.04 3.95 4.24 3ktdA1 SER 286 HB3 -0.01 -0.03 0.02 -0.04 3.93 3.87 3ktdA1 ARG 287 H -0.03 0.65 -0.04 -0.55 8.46 8.48 3ktdA1 ARG 287 HA 0.03 0.03 0.50 -0.75 4.34 4.15 3ktdA1 ARG 287 HB2 -0.00 -0.01 0.11 -0.04 1.90 1.96 3ktdA1 ARG 287 HB3 -0.05 0.10 0.16 -0.04 1.80 1.97 3ktdA1 ARG 287 HG2 0.03 -0.04 -0.01 -0.04 1.67 1.60 3ktdA1 ARG 287 HG3 -0.01 -0.00 -0.20 -0.04 1.67 1.42 3ktdA1 ARG 287 HD2 0.13 -0.04 0.14 -0.04 3.22 3.41 3ktdA1 ARG 287 HD3 0.02 0.00 0.04 -0.04 3.22 3.24 3ktdA1 ILE 288 H -0.21 0.48 -0.25 -0.55 8.25 7.72 3ktdA1 ILE 288 HA -0.13 -0.01 0.47 -0.75 4.18 3.76 3ktdA1 ILE 288 HB -0.25 0.13 0.18 -0.04 1.89 1.90 3ktdA1 ILE 288 HG12 -0.95 0.34 0.10 -0.04 1.49 0.93 3ktdA1 ILE 288 HG13 -0.76 -0.09 -0.00 -0.04 1.21 0.32 3ktdA1 ILE 288 HG23 -0.12 -0.02 -0.09 -0.04 0.93 0.67 3ktdA1 ILE 288 HD13 -0.22 -0.02 -0.02 -0.04 0.88 0.58 3ktdA1 ARG 289 H -0.06 0.48 -0.10 -0.55 8.46 8.23 3ktdA1 ARG 289 HA -0.03 0.00 0.46 -0.75 4.34 4.01 3ktdA1 ARG 289 HB2 -0.00 0.10 0.20 -0.04 1.90 2.16 3ktdA1 ARG 289 HB3 0.00 -0.00 0.00 -0.04 1.80 1.76 3ktdA1 ARG 289 HG2 -0.02 -0.03 0.04 -0.04 1.67 1.62 3ktdA1 ARG 289 HG3 -0.03 0.07 0.06 -0.04 1.67 1.73 3ktdA1 ARG 289 HD2 -0.00 0.03 0.00 -0.04 3.22 3.21 3ktdA1 ARG 289 HD3 -0.01 -0.05 -0.00 -0.04 3.22 3.12 3ktdA1 TYR 290 H 0.10 0.41 -0.22 -0.55 8.29 8.03 3ktdA1 TYR 290 HA -0.03 0.06 0.41 -0.75 4.56 4.25 3ktdA1 TYR 290 HB2 -0.03 -0.04 0.08 -0.04 3.06 3.02 3ktdA1 TYR 290 HB3 -0.04 0.05 0.18 -0.04 2.98 3.13 3ktdA1 TYR 290 HD2 -0.03 -0.01 -0.03 -0.04 7.15 7.04 3ktdA1 TYR 290 HE2 -0.02 0.00 -0.03 -0.04 6.85 6.75 3ktdA1 GLU 291 H 0.02 0.52 -0.03 -0.55 8.60 8.56 3ktdA1 GLU 291 HA -0.31 0.08 0.30 -0.75 4.29 3.61 3ktdA1 GLU 291 HB2 -0.05 0.05 0.14 -0.04 2.09 2.19 3ktdA1 GLU 291 HB3 -0.07 -0.12 -0.13 -0.04 1.99 1.64 3ktdA1 GLU 291 HG2 0.01 0.06 0.09 -0.04 2.34 2.47 3ktdA1 GLU 291 HG3 0.09 0.08 0.10 -0.04 2.34 2.58 3ktdA1 ALA 292 H -0.09 0.56 -0.26 -0.55 8.40 8.06 3ktdA1 ALA 292 HA -0.07 -0.07 0.33 -0.75 4.34 3.77 3ktdA1 ALA 292 HB3 -0.05 0.03 0.08 -0.04 1.41 1.42 3ktdA1 ARG 293 H -0.14 0.40 -0.37 -0.55 8.46 7.80 3ktdA1 ARG 293 HA -0.08 0.11 0.90 -0.75 4.34 4.52 3ktdA1 ARG 293 HB2 -0.05 -0.03 0.06 -0.04 1.90 1.84 3ktdA1 ARG 293 HB3 -0.05 -0.05 0.01 -0.04 1.80 1.66 3ktdA1 ARG 293 HG2 -0.07 0.19 0.13 -0.04 1.67 1.87 3ktdA1 ARG 293 HG3 -0.09 -0.02 0.06 -0.04 1.67 1.59 3ktdA1 ARG 293 HD2 -0.01 -0.05 0.01 -0.04 3.22 3.13 3ktdA1 ARG 293 HD3 0.01 -0.08 0.00 -0.04 3.22 3.11 3ktdA1 SER 294 H -0.17 0.48 -0.59 -0.55 8.46 7.64 3ktdA1 SER 294 HA -0.12 0.03 0.45 -0.75 4.49 4.10 3ktdA1 SER 294 HB2 -0.42 0.06 -0.01 -0.04 3.95 3.54 3ktdA1 SER 294 HB3 -0.20 -0.10 0.04 -0.04 3.93 3.63 3ktdA1 GLY 295 H -0.13 0.14 -1.06 -0.55 8.43 6.83 3ktdA1 GLY 295 HA2 -0.06 0.16 0.92 -0.51 4.01 4.52 3ktdA1 GLY 295 HA3 -0.05 -0.01 -1.04 -0.51 4.01 2.41 3ktdA1 GLN 296 H -0.03 0.10 0.05 -0.55 8.47 8.05 3ktdA1 GLN 296 HA -0.02 0.06 0.13 -0.75 4.36 3.77 3ktdA1 SER 309 HA -0.05 -0.03 0.13 -0.75 4.49 3.78 3ktdA1 SER 309 HB2 -0.02 0.02 0.08 -0.04 3.95 3.99 3ktdA1 SER 309 HB3 -0.01 -0.04 0.12 -0.04 3.93 3.95 3ktdA1 SER 310 H -0.06 0.16 -0.14 -0.55 8.46 7.88 3ktdA1 SER 310 HA -0.03 0.16 0.77 -0.75 4.49 4.65 3ktdA1 SER 310 HB2 -0.05 0.13 0.25 -0.04 3.95 4.24 3ktdA1 SER 310 HB3 -0.03 -0.11 0.21 -0.04 3.93 3.96 3ktdA1 ARG 311 H -0.03 0.10 -0.43 -0.55 8.46 7.56 3ktdA1 ARG 311 HA -0.02 0.10 0.60 -0.75 4.34 4.27 3ktdA1 ARG 311 HB2 -0.01 -0.06 0.05 -0.04 1.90 1.83 3ktdA1 ARG 311 HB3 -0.01 0.11 0.09 -0.04 1.80 1.95 3ktdA1 ARG 311 HG2 -0.01 0.04 0.08 -0.04 1.67 1.74 3ktdA1 ARG 311 HG3 -0.02 -0.03 0.03 -0.04 1.67 1.61 3ktdA1 ARG 311 HD2 0.01 -0.06 -0.02 -0.04 3.22 3.11 3ktdA1 ARG 311 HD3 0.01 0.13 0.01 -0.04 3.22 3.34 3ktdA1 PRO 312 HA -0.03 0.06 0.51 -0.51 4.44 4.47 3ktdA1 PRO 312 HB2 -0.06 -0.05 -0.06 -0.04 2.28 2.07 3ktdA1 PRO 312 HB3 -0.03 -0.01 0.09 -0.04 2.02 2.03 3ktdA1 PRO 312 HG2 -0.05 -0.03 -0.06 -0.04 2.03 1.85 3ktdA1 PRO 312 HG3 -0.04 0.01 0.05 -0.04 2.03 2.01 3ktdA1 PRO 312 HD2 -0.02 0.19 0.18 -0.04 3.68 3.99 3ktdA1 PRO 312 HD3 -0.02 0.18 0.22 -0.04 3.65 3.98 3ktdA1 VAL 313 H -0.03 0.13 0.11 -0.55 8.24 7.90 3ktdA1 VAL 313 HA -0.04 0.41 0.97 -0.75 4.13 4.71 3ktdA1 VAL 313 HB -0.03 0.12 -0.16 -0.04 2.12 2.00 3ktdA1 VAL 313 HG13 -0.02 -0.02 0.05 -0.04 0.97 0.94 3ktdA1 VAL 313 HG23 -0.07 -0.02 -0.28 -0.04 0.95 0.55 3ktdA1 LEU 314 H -0.05 0.58 0.22 -0.55 8.37 8.57 3ktdA1 LEU 314 HA -0.04 0.10 0.90 -0.75 4.35 4.56 3ktdA1 LEU 314 HB2 -0.04 0.09 0.04 -0.04 1.64 1.69 3ktdA1 LEU 314 HB3 -0.01 -0.04 -0.17 -0.04 1.64 1.38 3ktdA1 LEU 314 HG 0.01 -0.03 -0.01 -0.04 1.64 1.56 3ktdA1 LEU 314 HD13 -0.10 0.04 -0.24 -0.04 0.93 0.58 3ktdA1 LEU 314 HD23 -0.12 -0.01 -0.11 -0.04 0.89 0.61 3ktdA1 ARG 315 H -0.07 0.15 0.12 -0.55 8.46 8.11 3ktdA1 ARG 315 HA -0.31 0.32 0.97 -0.75 4.34 4.57 3ktdA1 ARG 315 HB2 -0.14 -0.07 0.17 -0.04 1.90 1.82 3ktdA1 ARG 315 HB3 -0.54 0.01 0.04 -0.04 1.80 1.27 3ktdA1 ARG 315 HG2 -0.86 0.07 -0.03 -0.04 1.67 0.80 3ktdA1 ARG 315 HG3 -0.28 -0.01 -0.21 -0.04 1.67 1.12 3ktdA1 ARG 315 HD2 -0.13 0.02 -0.05 -0.04 3.22 3.02 3ktdA1 ARG 315 HD3 -0.07 -0.02 -0.01 -0.04 3.22 3.08 3ktdA1 LEU 316 H -0.17 0.27 0.11 -0.55 8.37 8.04 3ktdA1 LEU 316 HA 0.05 0.08 0.64 -0.75 4.35 4.36 3ktdA1 LEU 316 HB2 0.07 0.02 -0.05 -0.04 1.64 1.64 3ktdA1 LEU 316 HB3 0.25 -0.08 -0.04 -0.04 1.64 1.73 3ktdA1 LEU 316 HG 0.08 0.07 -0.12 -0.04 1.64 1.63 3ktdA1 LEU 316 HD13 0.41 0.00 -0.14 -0.04 0.93 1.16 3ktdA1 LEU 316 HD23 0.11 0.01 -0.30 -0.04 0.89 0.67 3ktdA1 HIS 317 H 0.14 0.10 -0.01 -0.55 8.41 8.10 3ktdA1 HIS 317 HA -0.07 0.30 0.80 -0.75 4.63 4.91 3ktdA1 HIS 317 HB2 0.02 -0.07 0.17 -0.04 3.26 3.34 3ktdA1 HIS 317 HB3 -0.02 0.02 0.11 -0.04 3.20 3.27 3ktdA1 HIS 317 HD2 0.10 -0.05 0.01 -0.04 6.97 6.99 3ktdA1 HIS 317 HE1 0.03 0.01 -0.04 -0.04 7.75 7.71 3ktdA1 PRO 318 HA -2.64 -0.09 0.38 -0.51 4.44 1.58 3ktdA1 PRO 318 HB2 -0.42 0.08 -0.03 -0.04 2.28 1.87 3ktdA1 PRO 318 HB3 -0.98 -0.02 0.02 -0.04 2.02 1.00 3ktdA1 PRO 318 HG2 -0.17 0.13 -0.03 -0.04 2.03 1.92 3ktdA1 PRO 318 HG3 -0.60 -0.01 -0.03 -0.04 2.03 1.35 3ktdA1 PRO 318 HD2 -0.19 0.37 -0.02 -0.04 3.68 3.80 3ktdA1 PRO 318 HD3 -0.23 -0.01 -0.37 -0.04 3.65 3.00 3ktdA1 GLY 319 H -0.87 0.06 0.09 -0.55 8.43 7.17 3ktdA1 GLY 319 HA2 -0.03 -0.06 0.37 -0.51 4.01 3.78 3ktdA1 GLY 319 HA3 -0.11 0.20 0.78 -0.51 4.01 4.38 3ktdA1 THR 320 H -0.06 0.49 -0.25 -0.55 8.28 7.91 3ktdA1 THR 320 HA 0.06 0.04 0.40 -0.75 4.39 4.13 3ktdA1 THR 320 HB 0.15 -0.03 0.06 -0.04 4.32 4.45 3ktdA1 THR 320 HG23 0.05 0.02 0.02 -0.04 1.22 1.26 3ktdA1 PRO 321 HA 0.12 -0.01 0.54 -0.51 4.44 4.57 3ktdA1 PRO 321 HB2 0.05 0.03 0.07 -0.04 2.28 2.38 3ktdA1 PRO 321 HB3 0.04 0.01 0.12 -0.04 2.02 2.15 3ktdA1 PRO 321 HG2 0.04 0.03 0.11 -0.04 2.03 2.17 3ktdA1 PRO 321 HG3 0.05 0.05 0.13 -0.04 2.03 2.21 3ktdA1 PRO 321 HD2 0.05 0.08 0.24 -0.04 3.68 4.01 3ktdA1 PRO 321 HD3 0.06 0.21 0.20 -0.04 3.65 4.08 3ktdA1 ASN 322 H 0.04 0.13 0.21 -0.55 8.53 8.37 3ktdA1 ASN 322 HA -0.05 -0.04 0.36 -0.75 4.76 4.28 3ktdA1 ASN 322 HB2 0.04 0.21 -0.12 -0.04 2.88 2.97 3ktdA1 ASN 322 HB3 0.01 -0.04 0.14 -0.04 2.79 2.85 3ktdA1 ASN 322 HD21 0.01 0.01 -0.05 -0.04 7.03 6.96 3ktdA1 ASN 322 HD22 0.02 0.04 -0.07 -0.04 7.74 7.68 3ktdA1 TRP 323 H 0.28 0.37 -0.37 -0.55 7.97 7.71 3ktdA1 TRP 323 HA 0.03 0.12 0.39 -0.75 4.62 4.41 3ktdA1 TRP 323 HB2 0.02 -0.13 -0.10 -0.04 3.23 2.98 3ktdA1 TRP 323 HB3 0.03 0.26 -0.06 -0.04 3.23 3.43 3ktdA1 TRP 323 HD1 -0.01 0.50 -0.05 -0.04 7.22 7.62 3ktdA1 TRP 323 HE1 -0.05 0.05 0.01 -0.04 10.20 10.17 3ktdA1 TRP 323 HE3 -0.10 -0.03 -0.27 -0.04 7.59 7.15 3ktdA1 TRP 323 HZ2 -0.15 0.01 -0.02 -0.04 7.44 7.25 3ktdA1 TRP 323 HZ3 -0.68 0.07 -0.12 -0.04 7.13 6.37 3ktdA1 TRP 323 HH2 -0.94 0.05 -0.05 -0.04 7.19 6.21 3ktdA1 GLU 324 H -0.98 0.09 -0.17 -0.55 8.60 7.00 3ktdA1 GLU 324 HA -1.13 0.09 0.29 -0.75 4.29 2.78 3ktdA1 GLU 324 HB2 -0.47 -0.03 0.02 -0.04 2.09 1.57 3ktdA1 GLU 324 HB3 -0.44 0.05 -0.06 -0.04 1.99 1.50 3ktdA1 GLU 324 HG2 -0.76 0.11 0.03 -0.04 2.34 1.67 3ktdA1 GLU 324 HG3 -1.56 0.01 0.02 -0.04 2.34 0.78 3ktdA1 LYS 325 H -0.09 0.21 -0.38 -0.55 8.42 7.60 3ktdA1 LYS 325 HA 0.06 0.01 0.36 -0.75 4.32 3.99 3ktdA1 LYS 325 HB2 -0.00 0.22 0.10 -0.04 1.87 2.14 3ktdA1 LYS 325 HB3 -0.01 0.00 0.04 -0.04 1.79 1.78 3ktdA1 GLN 326 H 0.01 0.46 -0.38 -0.55 8.47 8.01 3ktdA1 GLN 326 HA 0.11 0.02 0.49 -0.75 4.36 4.23 3ktdA1 GLN 326 HB2 0.13 0.22 0.10 -0.04 2.15 2.57 3ktdA1 GLN 326 HB3 0.10 -0.01 -0.03 -0.04 2.02 2.03 3ktdA1 GLN 326 HG2 0.11 0.03 0.04 -0.04 2.40 2.54 3ktdA1 GLN 326 HG3 0.15 0.03 0.01 -0.04 2.39 2.54 3ktdA1 GLN 326 HE21 0.08 -0.00 -0.04 -0.04 6.97 6.96 3ktdA1 GLN 326 HE22 0.06 0.01 -0.06 -0.04 7.69 7.66 3ktdA1 LEU 327 H -0.16 0.47 -0.24 -0.55 8.37 7.90 3ktdA1 LEU 327 HA -0.19 0.14 0.49 -0.75 4.35 4.03 3ktdA1 LEU 327 HB2 -0.64 0.18 0.13 -0.04 1.64 1.28 3ktdA1 LEU 327 HB3 -1.84 -0.06 -0.07 -0.04 1.64 -0.38 3ktdA1 LEU 327 HG -0.20 -0.01 -0.04 -0.04 1.64 1.35 3ktdA1 LEU 327 HD13 -0.68 -0.02 -0.03 -0.04 0.93 0.16 3ktdA1 LEU 327 HD23 0.02 0.02 -0.07 -0.04 0.89 0.82 3ktdA1 ILE 328 H -0.15 0.27 -0.14 -0.55 8.25 7.69 3ktdA1 ILE 328 HA 0.09 0.02 0.49 -0.75 4.18 4.02 3ktdA1 ILE 328 HB -0.12 0.15 0.13 -0.04 1.89 2.02 3ktdA1 ILE 328 HG12 -0.29 -0.06 -0.01 -0.04 1.49 1.09 3ktdA1 ILE 328 HG13 -0.60 0.03 0.00 -0.04 1.21 0.60 3ktdA1 ILE 328 HG23 -0.08 -0.01 -0.08 -0.04 0.93 0.73 3ktdA1 ILE 328 HD13 -0.79 0.00 -0.01 -0.04 0.88 0.04 3ktdA1 HIS 329 H 0.08 0.44 -0.14 -0.55 8.41 8.24 3ktdA1 HIS 329 HA -0.01 0.01 0.42 -0.75 4.63 4.29 3ktdA1 HIS 329 HB2 -0.02 0.04 0.11 -0.04 3.26 3.35 3ktdA1 HIS 329 HB3 -0.01 0.12 0.11 -0.04 3.20 3.38 3ktdA1 HIS 329 HD2 -0.00 -0.03 0.06 -0.04 6.97 6.95 3ktdA1 HIS 329 HE1 0.01 -0.00 -0.03 -0.04 7.75 7.68 3ktdA1 ALA 330 H 0.01 0.40 -0.36 -0.55 8.40 7.91 3ktdA1 ALA 330 HA -0.09 0.00 0.45 -0.75 4.34 3.95 3ktdA1 ALA 330 HB3 -0.00 0.08 0.06 -0.04 1.41 1.51 3ktdA1 GLU 331 H 0.06 0.29 -0.25 -0.55 8.60 8.16 3ktdA1 GLU 331 HA 0.11 0.24 0.50 -0.75 4.29 4.38 3ktdA1 GLU 331 HB2 0.28 0.08 0.12 -0.04 2.09 2.52 3ktdA1 GLU 331 HB3 0.11 0.06 0.21 -0.04 1.99 2.33 3ktdA1 GLU 331 HG2 0.07 0.05 -0.13 -0.04 2.34 2.30 3ktdA1 GLU 331 HG3 0.14 -0.04 0.14 -0.04 2.34 2.53 3ktdA1 THR 332 H 0.05 0.54 -0.08 -0.55 8.28 8.25 3ktdA1 THR 332 HA 0.03 -0.02 0.39 -0.75 4.39 4.03 3ktdA1 THR 332 HB 0.07 0.10 0.06 -0.04 4.32 4.51 3ktdA1 THR 332 HG23 0.03 -0.03 -0.01 -0.04 1.22 1.17 3ktdA1 LEU 333 H -0.01 0.26 -0.39 -0.55 8.37 7.69 3ktdA1 LEU 333 HA -0.01 0.09 0.62 -0.75 4.35 4.29 3ktdA1 LEU 333 HB2 -0.11 0.05 0.11 -0.04 1.64 1.65 3ktdA1 LEU 333 HB3 -0.07 -0.01 0.07 -0.04 1.64 1.59 3ktdA1 LEU 333 HG -0.07 0.01 0.01 -0.04 1.64 1.55 3ktdA1 LEU 333 HD13 -0.33 -0.02 -0.04 -0.04 0.93 0.50 3ktdA1 LEU 333 HD23 -0.00 -0.01 -0.03 -0.04 0.89 0.81 3ktdA1 GLY 334 H 0.02 0.26 -0.30 -0.55 8.43 7.86 3ktdA1 GLY 334 HA2 0.03 -0.01 0.31 -0.51 4.01 3.83 3ktdA1 GLY 334 HA3 0.02 -0.01 0.51 -0.51 4.01 4.02 3ktdA1 ALA 335 H -0.02 0.24 -0.06 -0.55 8.40 8.01 3ktdA1 ALA 335 HA -0.02 0.18 0.43 -0.75 4.34 4.17 3ktdA1 ALA 335 HB3 -0.06 -0.07 -0.04 -0.04 1.41 1.20 3ktdA1 ARG 336 H -0.01 0.42 0.24 -0.55 8.46 8.55 3ktdA1 ARG 336 HA 0.02 0.21 0.64 -0.75 4.34 4.46 3ktdA1 ARG 336 HB2 -0.00 -0.09 -0.03 -0.04 1.90 1.74 3ktdA1 ARG 336 HB3 0.01 0.02 -0.02 -0.04 1.80 1.76 3ktdA1 ARG 336 HG2 -0.02 0.16 -0.03 -0.04 1.67 1.75 3ktdA1 ARG 336 HG3 -0.03 -0.08 -0.29 -0.04 1.67 1.24 3ktdA1 ARG 336 HD2 -0.00 -0.04 -0.04 -0.04 3.22 3.10 3ktdA1 ARG 336 HD3 -0.00 0.04 -0.06 -0.04 3.22 3.15 3ktdA1 ILE 337 H -0.02 0.54 0.32 -0.55 8.25 8.54 3ktdA1 ILE 337 HA -0.05 0.30 1.10 -0.75 4.18 4.77 3ktdA1 ILE 337 HB 0.00 -0.11 0.03 -0.04 1.89 1.77 3ktdA1 ILE 337 HG12 0.00 0.21 0.02 -0.04 1.49 1.69 3ktdA1 ILE 337 HG13 -0.04 -0.04 -0.27 -0.04 1.21 0.81 3ktdA1 ILE 337 HG23 0.04 0.00 -0.22 -0.04 0.93 0.71 3ktdA1 ILE 337 HD13 0.18 -0.04 -0.13 -0.04 0.88 0.85 3ktdA1 GLU 338 H -0.16 0.45 0.29 -0.55 8.60 8.63 3ktdA1 GLU 338 HA -0.12 0.16 0.75 -0.75 4.29 4.33 3ktdA1 GLU 338 HB2 -0.30 -0.05 0.02 -0.04 2.09 1.72 3ktdA1 GLU 338 HB3 -0.27 0.00 -0.07 -0.04 1.99 1.62 3ktdA1 GLU 338 HG2 -0.08 0.07 -0.36 -0.04 2.34 1.93 3ktdA1 GLU 338 HG3 -0.07 -0.03 -0.11 -0.04 2.34 2.09 3ktdA1 VAL 339 H -0.10 0.23 0.07 -0.55 8.24 7.89 3ktdA1 VAL 339 HA -0.19 0.16 0.86 -0.75 4.13 4.21 3ktdA1 VAL 339 HB -0.03 0.04 -0.02 -0.04 2.12 2.07 3ktdA1 VAL 339 HG13 0.00 -0.02 -0.12 -0.04 0.97 0.79 3ktdA1 VAL 339 HG23 -0.06 0.01 0.03 -0.04 0.95 0.89 3ktdA1 PHE 340 H -0.21 0.46 0.20 -0.55 8.34 8.24 3ktdA1 PHE 340 HA -0.06 0.25 0.72 -0.75 4.62 4.77 3ktdA1 PHE 340 HB2 -0.15 0.03 0.06 -0.04 3.15 3.05 3ktdA1 PHE 340 HB3 0.03 -0.03 0.06 -0.04 3.06 3.08 3ktdA1 PHE 340 HD2 0.00 0.09 -0.25 -0.04 7.28 7.09 3ktdA1 PHE 340 HE2 -0.01 0.00 -0.09 -0.04 7.38 7.23 3ktdA1 PHE 340 HZ -0.01 0.00 -0.07 -0.04 7.32 7.20