============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. PHE 7 1.000 36.359 -24.113 16.477 -99.200 -91.000 PHE 15 1.000 29.057 -14.786 17.168 -99.200 -91.000 TYR 17 0.840 26.907 -10.416 7.465 -99.200 -91.000 PHE 32 1.000 20.204 -22.125 7.851 -99.200 -91.000 TRP 40 1.040 22.228 -21.022 23.745 -99.200 -91.000 TRP6 40 1.020 21.842 -18.830 24.560 -99.200 -91.000 TYR 41 0.840 30.623 -23.303 23.398 -99.200 -91.000 TYR 43 0.840 24.236 -13.613 22.777 -99.200 -91.000 TYR 56 0.840 14.828 -10.082 12.683 -99.200 -91.000 PHE 57 1.000 15.806 -21.027 11.087 -99.200 -91.000 TYR 58 0.840 12.027 -14.932 7.945 -99.200 -91.000 TRP 59 1.040 11.392 -25.534 9.417 -99.200 -91.000 TRP6 59 1.020 10.776 -26.667 11.400 -99.200 -91.000 HIS 65 0.900 6.734 -37.808 13.248 -99.200 -91.000 PHE 67 1.000 13.440 -32.458 7.709 -99.200 -91.000 TRP 69 1.040 15.393 -33.549 13.397 -99.200 -91.000 TRP6 69 1.020 17.131 -31.957 13.184 -99.200 -91.000 PHE 70 1.000 15.370 -26.312 12.813 -99.200 -91.000 PHE 89 1.000 21.424 -14.427 19.947 -99.200 -91.000 TYR 92 0.840 10.696 -20.176 16.985 -99.200 -91.000 TYR 95 0.840 6.338 -17.879 7.041 -99.200 -91.000 TRP 99 1.040 -3.180 -27.848 3.155 -99.200 -91.000 TRP6 99 1.020 -4.046 -27.326 5.295 -99.200 -91.000 TYR 104 0.840 -1.671 -24.157 9.243 -99.200 -91.000 TRP 109 1.040 10.480 -14.803 0.983 -99.200 -91.000 TRP6 109 1.020 11.563 -15.167 3.051 -99.200 -91.000 PHE 113 1.000 14.711 -9.760 2.309 -99.200 -91.000 HIS 120 0.900 17.193 -4.884 13.586 -99.200 -91.000 PHE 128 1.000 24.652 -15.843 6.593 -99.200 -91.000 HIS 155 0.900 24.352 -0.826 3.128 -99.200 -91.000 PHE 156 1.000 17.483 -6.214 4.373 -99.200 -91.000 PHE 158 1.000 21.512 -15.545 -0.627 -99.200 -91.000 PHE 163 1.000 24.582 -23.895 4.489 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3a1fA1 ILE 1 HA 0.06 -0.12 0.18 -0.75 4.18 3.54 3a1fA1 ILE 1 HB 0.02 0.01 -0.01 -0.04 1.89 1.87 3a1fA1 ILE 1 HG12 0.09 -0.06 -0.03 -0.04 1.49 1.45 3a1fA1 ILE 1 HG13 -0.02 0.01 0.00 -0.04 1.21 1.16 3a1fA1 ILE 1 HG23 0.09 -0.03 -0.40 -0.04 0.93 0.55 3a1fA1 ILE 1 HD13 -0.10 0.03 -0.04 -0.04 0.88 0.73 3a1fA1 ALA 2 H 0.05 0.07 0.07 -0.55 8.40 8.04 3a1fA1 ALA 2 HA 0.03 0.27 0.93 -0.75 4.34 4.82 3a1fA1 ALA 2 HB3 0.03 0.01 0.04 -0.04 1.41 1.44 3a1fA1 VAL 3 H 0.04 0.28 0.19 -0.55 8.24 8.20 3a1fA1 VAL 3 HA 0.04 -0.07 0.43 -0.75 4.13 3.78 3a1fA1 VAL 3 HB 0.01 0.11 0.19 -0.04 2.12 2.39 3a1fA1 VAL 3 HG13 0.10 0.06 0.00 -0.04 0.97 1.10 3a1fA1 VAL 3 HG23 -0.06 -0.02 -0.01 -0.04 0.95 0.82 3a1fA1 ASP 4 H 0.07 0.06 -0.34 -0.55 8.40 7.64 3a1fA1 ASP 4 HA 0.10 0.16 0.64 -0.75 4.63 4.77 3a1fA1 ASP 4 HB2 -0.02 0.15 0.17 -0.04 2.71 2.97 3a1fA1 ASP 4 HB3 0.11 -0.04 0.00 -0.04 2.70 2.74 3a1fA1 GLY 5 H 0.04 0.51 -0.42 -0.55 8.43 8.02 3a1fA1 GLY 5 HA2 0.00 0.21 0.65 -0.51 4.01 4.37 3a1fA1 GLY 5 HA3 0.02 -0.06 0.32 -0.51 4.01 3.78 3a1fA1 PRO 6 HA -0.19 0.11 0.35 -0.51 4.44 4.21 3a1fA1 PRO 6 HB2 -0.51 0.00 0.02 -0.04 2.28 1.76 3a1fA1 PRO 6 HB3 -0.47 0.10 0.07 -0.04 2.02 1.68 3a1fA1 PRO 6 HG2 -0.18 0.05 0.07 -0.04 2.03 1.94 3a1fA1 PRO 6 HG3 -0.15 0.07 0.11 -0.04 2.03 2.01 3a1fA1 PRO 6 HD2 -0.02 0.06 0.18 -0.04 3.68 3.86 3a1fA1 PRO 6 HD3 -0.04 0.14 0.22 -0.04 3.65 3.92 3a1fA1 PHE 7 H 0.06 -0.00 -0.34 -0.55 8.34 7.50 3a1fA1 PHE 7 HA -0.01 0.28 0.86 -0.75 4.62 5.00 3a1fA1 PHE 7 HB2 -0.02 -0.06 -0.03 -0.04 3.15 3.01 3a1fA1 PHE 7 HB3 -0.01 0.02 0.10 -0.04 3.06 3.13 3a1fA1 PHE 7 HD2 -0.03 -0.01 -0.04 -0.04 7.28 7.16 3a1fA1 PHE 7 HE2 -0.04 0.01 -0.05 -0.04 7.38 7.25 3a1fA1 PHE 7 HZ -0.04 0.01 -0.05 -0.04 7.32 7.20 3a1fA1 GLY 8 H 0.05 0.50 -0.30 -0.55 8.43 8.14 3a1fA1 GLY 8 HA2 0.07 0.03 0.38 -0.51 4.01 3.98 3a1fA1 GLY 8 HA3 0.06 0.09 0.32 -0.51 4.01 3.97 3a1fA1 THR 9 H 0.04 0.09 0.17 -0.55 8.28 8.03 3a1fA1 THR 9 HA 0.06 0.14 0.37 -0.75 4.39 4.21 3a1fA1 THR 9 HB 0.01 -0.09 0.16 -0.04 4.32 4.36 3a1fA1 THR 9 HG23 0.04 0.02 -0.08 -0.04 1.22 1.16 3a1fA1 ALA 10 H 0.03 0.19 -0.06 -0.55 8.40 8.01 3a1fA1 ALA 10 HA 0.10 0.07 0.35 -0.75 4.34 4.10 3a1fA1 ALA 10 HB3 0.07 0.03 -0.02 -0.04 1.41 1.44 3a1fA1 SER 11 H 0.06 0.22 -0.29 -0.55 8.46 7.90 3a1fA1 SER 11 HA 0.05 0.01 0.32 -0.75 4.49 4.11 3a1fA1 SER 11 HB2 0.03 -0.02 -0.13 -0.04 3.95 3.79 3a1fA1 SER 11 HB3 0.01 0.15 -0.09 -0.04 3.93 3.96 3a1fA1 GLU 12 H 0.07 0.46 -0.26 -0.55 8.60 8.32 3a1fA1 GLU 12 HA 0.11 0.07 0.36 -0.75 4.29 4.07 3a1fA1 GLU 12 HB2 0.08 0.04 0.08 -0.04 2.09 2.25 3a1fA1 GLU 12 HB3 0.09 -0.03 -0.09 -0.04 1.99 1.92 3a1fA1 GLU 12 HG2 0.07 -0.02 -0.05 -0.04 2.34 2.30 3a1fA1 GLU 12 HG3 0.06 0.05 -0.12 -0.04 2.34 2.29 3a1fA1 ASP 13 H 0.14 0.53 -0.16 -0.55 8.40 8.37 3a1fA1 ASP 13 HA 0.21 0.03 0.39 -0.75 4.63 4.51 3a1fA1 ASP 13 HB2 0.32 0.06 0.13 -0.04 2.71 3.19 3a1fA1 ASP 13 HB3 0.59 -0.04 -0.06 -0.04 2.70 3.15 3a1fA1 VAL 14 H 0.05 0.54 -0.19 -0.55 8.24 8.09 3a1fA1 VAL 14 HA -0.06 -0.02 0.32 -0.75 4.13 3.61 3a1fA1 VAL 14 HB -0.00 0.12 0.09 -0.04 2.12 2.29 3a1fA1 VAL 14 HG13 -0.01 -0.01 -0.21 -0.04 0.97 0.70 3a1fA1 VAL 14 HG23 -0.78 0.01 -0.06 -0.04 0.95 0.08 3a1fA1 PHE 15 H 0.28 0.44 -0.30 -0.55 8.34 8.21 3a1fA1 PHE 15 HA 0.13 0.08 0.40 -0.75 4.62 4.48 3a1fA1 PHE 15 HB2 0.07 0.11 0.10 -0.04 3.15 3.38 3a1fA1 PHE 15 HB3 0.07 0.01 -0.01 -0.04 3.06 3.09 3a1fA1 PHE 15 HD2 0.10 -0.04 -0.02 -0.04 7.28 7.27 3a1fA1 PHE 15 HE2 0.16 0.09 -0.10 -0.04 7.38 7.48 3a1fA1 PHE 15 HZ 0.14 0.13 -0.08 -0.04 7.32 7.47 3a1fA1 SER 16 H 0.19 0.38 -0.63 -0.55 8.46 7.85 3a1fA1 SER 16 HA 0.03 0.05 0.62 -0.75 4.49 4.44 3a1fA1 SER 16 HB2 -0.14 -0.11 0.12 -0.04 3.95 3.78 3a1fA1 SER 16 HB3 0.03 0.01 0.06 -0.04 3.93 3.98 3a1fA1 TYR 17 H 0.21 0.37 -0.26 -0.55 8.29 8.06 3a1fA1 TYR 17 HA 0.05 0.15 0.97 -0.75 4.56 4.98 3a1fA1 TYR 17 HB2 0.12 0.07 0.05 -0.04 3.06 3.26 3a1fA1 TYR 17 HB3 0.07 0.07 0.21 -0.04 2.98 3.29 3a1fA1 TYR 17 HD2 0.18 0.19 -0.05 -0.04 7.15 7.43 3a1fA1 TYR 17 HE2 0.15 -0.05 -0.12 -0.04 6.85 6.78 3a1fA1 GLU 18 H 0.14 0.17 0.24 -0.55 8.60 8.60 3a1fA1 GLU 18 HA 0.03 0.41 0.52 -0.75 4.29 4.49 3a1fA1 GLU 18 HB2 0.05 -0.02 0.18 -0.04 2.09 2.26 3a1fA1 GLU 18 HB3 0.06 -0.04 0.18 -0.04 1.99 2.16 3a1fA1 GLU 18 HG2 0.05 -0.06 -0.04 -0.04 2.34 2.25 3a1fA1 GLU 18 HG3 0.05 0.16 0.18 -0.04 2.34 2.69 3a1fA1 VAL 19 H 0.10 0.20 0.13 -0.55 8.24 8.13 3a1fA1 VAL 19 HA 0.01 0.31 1.01 -0.75 4.13 4.70 3a1fA1 VAL 19 HB -0.09 -0.06 -0.02 -0.04 2.12 1.91 3a1fA1 VAL 19 HG13 -0.05 0.00 -0.12 -0.04 0.97 0.76 3a1fA1 VAL 19 HG23 -0.21 0.01 -0.18 -0.04 0.95 0.52 3a1fA1 VAL 20 H 0.06 0.56 0.37 -0.55 8.24 8.68 3a1fA1 VAL 20 HA 0.07 0.25 1.04 -0.75 4.13 4.74 3a1fA1 VAL 20 HB 0.20 -0.04 0.03 -0.04 2.12 2.27 3a1fA1 VAL 20 HG13 0.16 -0.01 -0.17 -0.04 0.97 0.92 3a1fA1 VAL 20 HG23 0.03 -0.01 -0.08 -0.04 0.95 0.85 3a1fA1 MET 21 H 0.13 0.71 0.37 -0.55 8.47 9.13 3a1fA1 MET 21 HA 0.23 0.30 1.00 -0.75 4.52 5.29 3a1fA1 MET 21 HB2 -0.02 -0.06 0.16 -0.04 2.15 2.20 3a1fA1 MET 21 HB3 0.00 -0.06 -0.01 -0.04 2.03 1.92 3a1fA1 MET 21 HG2 0.09 0.04 -0.07 -0.04 2.63 2.64 3a1fA1 MET 21 HG3 0.08 0.03 -0.31 -0.04 2.56 2.31 3a1fA1 MET 21 HE3 -0.72 -0.03 -0.15 -0.04 2.10 1.17 3a1fA1 LEU 22 H 0.07 0.74 0.34 -0.55 8.37 8.96 3a1fA1 LEU 22 HA -0.05 0.14 0.98 -0.75 4.35 4.67 3a1fA1 LEU 22 HB2 -0.05 -0.06 0.09 -0.04 1.64 1.58 3a1fA1 LEU 22 HB3 -0.51 -0.04 -0.05 -0.04 1.64 1.00 3a1fA1 LEU 22 HG 0.08 0.04 -0.22 -0.04 1.64 1.49 3a1fA1 LEU 22 HD13 0.19 0.00 -0.14 -0.04 0.93 0.94 3a1fA1 LEU 22 HD23 0.07 0.03 -0.23 -0.04 0.89 0.71 3a1fA1 VAL 23 H -0.26 0.62 0.28 -0.55 8.24 8.33 3a1fA1 VAL 23 HA -0.39 0.29 1.19 -0.75 4.13 4.47 3a1fA1 VAL 23 HB -0.13 -0.02 0.17 -0.04 2.12 2.10 3a1fA1 VAL 23 HG13 0.05 -0.04 -0.18 -0.04 0.97 0.76 3a1fA1 VAL 23 HG23 -0.17 0.02 -0.20 -0.04 0.95 0.55 3a1fA1 GLY 24 H -0.39 0.71 0.32 -0.55 8.43 8.53 3a1fA1 GLY 24 HA2 0.09 0.24 0.94 -0.51 4.01 4.78 3a1fA1 GLY 24 HA3 -0.06 0.02 0.21 -0.51 4.01 3.66 3a1fA1 ALA 25 H 0.05 0.57 0.28 -0.55 8.40 8.76 3a1fA1 ALA 25 HA 0.16 0.31 1.16 -0.75 4.34 5.21 3a1fA1 ALA 25 HB3 0.09 -0.02 0.11 -0.04 1.41 1.55 3a1fA1 GLY 26 H 0.12 0.59 0.35 -0.55 8.43 8.94 3a1fA1 GLY 26 HA2 0.09 -0.01 0.44 -0.51 4.01 4.03 3a1fA1 GLY 26 HA3 0.06 0.01 0.51 -0.51 4.01 4.07 3a1fA1 ILE 27 H 0.05 0.17 0.27 -0.55 8.25 8.18 3a1fA1 ILE 27 HA -0.41 0.10 0.51 -0.75 4.18 3.62 3a1fA1 ILE 27 HB 0.13 0.04 0.16 -0.04 1.89 2.18 3a1fA1 ILE 27 HG12 0.07 -0.06 0.14 -0.04 1.49 1.60 3a1fA1 ILE 27 HG13 0.03 0.06 -0.18 -0.04 1.21 1.07 3a1fA1 ILE 27 HG23 0.39 0.01 0.09 -0.04 0.93 1.38 3a1fA1 ILE 27 HD13 0.08 0.02 0.01 -0.04 0.88 0.95 3a1fA1 GLY 28 H -0.07 0.47 -0.23 -0.55 8.43 8.05 3a1fA1 GLY 28 HA2 -0.10 0.01 0.36 -0.51 4.01 3.77 3a1fA1 GLY 28 HA3 -0.03 0.27 0.31 -0.51 4.01 4.05 3a1fA1 VAL 29 H -0.37 0.31 -0.80 -0.55 8.24 6.82 3a1fA1 VAL 29 HA -0.21 0.08 0.44 -0.75 4.13 3.69 3a1fA1 VAL 29 HB -0.68 0.08 -0.11 -0.04 2.12 1.37 3a1fA1 VAL 29 HG13 -1.17 -0.02 -0.16 -0.04 0.97 -0.42 3a1fA1 VAL 29 HG23 -2.26 -0.00 -0.04 -0.04 0.95 -1.39 3a1fA1 THR 30 H -0.28 0.41 -0.18 -0.55 8.28 7.68 3a1fA1 THR 30 HA 0.15 -0.00 0.31 -0.75 4.39 4.09 3a1fA1 THR 30 HB -0.02 0.10 0.14 -0.04 4.32 4.50 3a1fA1 THR 30 HG23 0.13 -0.02 -0.07 -0.04 1.22 1.22 3a1fA1 PRO 31 HA -0.15 0.04 0.45 -0.51 4.44 4.28 3a1fA1 PRO 31 HB2 -1.24 0.09 -0.03 -0.04 2.28 1.05 3a1fA1 PRO 31 HB3 -0.48 -0.02 0.05 -0.04 2.02 1.53 3a1fA1 PRO 31 HG2 -0.61 0.03 0.05 -0.04 2.03 1.46 3a1fA1 PRO 31 HG3 -0.21 0.03 0.03 -0.04 2.03 1.84 3a1fA1 PRO 31 HD2 -0.36 0.44 -0.27 -0.04 3.68 3.45 3a1fA1 PRO 31 HD3 -0.18 0.14 0.06 -0.04 3.65 3.63 3a1fA1 PHE 32 H -0.25 0.31 -0.39 -0.55 8.34 7.45 3a1fA1 PHE 32 HA -0.03 0.02 0.32 -0.75 4.62 4.17 3a1fA1 PHE 32 HB2 -0.10 0.18 0.06 -0.04 3.15 3.26 3a1fA1 PHE 32 HB3 0.15 -0.02 -0.02 -0.04 3.06 3.13 3a1fA1 PHE 32 HD2 -0.04 0.05 -0.01 -0.04 7.28 7.25 3a1fA1 PHE 32 HE2 -0.05 0.03 -0.07 -0.04 7.38 7.25 3a1fA1 PHE 32 HZ 0.07 -0.06 -0.34 -0.04 7.32 6.96 3a1fA1 ALA 33 H 0.09 0.38 -0.43 -0.55 8.40 7.89 3a1fA1 ALA 33 HA 0.25 0.03 0.37 -0.75 4.34 4.24 3a1fA1 ALA 33 HB3 0.44 0.02 0.07 -0.04 1.41 1.90 3a1fA1 SER 34 H 0.07 0.28 -0.08 -0.55 8.46 8.18 3a1fA1 SER 34 HA 0.05 0.02 0.48 -0.75 4.49 4.29 3a1fA1 SER 34 HB2 0.02 -0.09 0.08 -0.04 3.95 3.92 3a1fA1 SER 34 HB3 0.01 0.13 0.15 -0.04 3.93 4.18 3a1fA1 ILE 35 H 0.03 0.34 -0.16 -0.55 8.25 7.90 3a1fA1 ILE 35 HA 0.05 0.06 0.34 -0.75 4.18 3.88 3a1fA1 ILE 35 HB 0.11 -0.01 0.07 -0.04 1.89 2.02 3a1fA1 ILE 35 HG12 0.04 -0.02 -0.10 -0.04 1.49 1.37 3a1fA1 ILE 35 HG13 -0.04 0.17 0.04 -0.04 1.21 1.35 3a1fA1 ILE 35 HG23 0.10 0.00 -0.22 -0.04 0.93 0.77 3a1fA1 ILE 35 HD13 -0.09 -0.04 -0.21 -0.04 0.88 0.50 3a1fA1 LEU 36 H 0.09 0.73 -0.11 -0.55 8.37 8.54 3a1fA1 LEU 36 HA 0.06 0.05 0.33 -0.75 4.35 4.03 3a1fA1 LEU 36 HB2 -0.04 0.08 0.11 -0.04 1.64 1.75 3a1fA1 LEU 36 HB3 -0.11 -0.03 -0.06 -0.04 1.64 1.40 3a1fA1 LEU 36 HG 0.05 0.05 0.02 -0.04 1.64 1.71 3a1fA1 LEU 36 HD13 -0.52 -0.03 -0.13 -0.04 0.93 0.21 3a1fA1 LEU 36 HD23 -0.09 -0.00 -0.09 -0.04 0.89 0.66 3a1fA1 LYS 37 H 0.07 0.41 -0.27 -0.55 8.42 8.08 3a1fA1 LYS 37 HA 0.18 0.03 0.41 -0.75 4.32 4.18 3a1fA1 SER 38 H 0.07 0.60 -0.12 -0.55 8.46 8.47 3a1fA1 SER 38 HA 0.05 -0.02 0.44 -0.75 4.49 4.20 3a1fA1 SER 38 HB2 -0.07 -0.05 0.04 -0.04 3.95 3.83 3a1fA1 SER 38 HB3 -0.03 -0.03 0.06 -0.04 3.93 3.89 3a1fA1 VAL 39 H 0.16 0.60 -0.20 -0.55 8.24 8.26 3a1fA1 VAL 39 HA 0.28 0.04 0.40 -0.75 4.13 4.09 3a1fA1 VAL 39 HB 0.22 0.04 0.08 -0.04 2.12 2.42 3a1fA1 VAL 39 HG13 0.49 0.00 -0.22 -0.04 0.97 1.20 3a1fA1 VAL 39 HG23 0.27 0.02 -0.06 -0.04 0.95 1.13 3a1fA1 TRP 40 H 0.40 0.51 -0.20 -0.55 7.97 8.13 3a1fA1 TRP 40 HA 0.24 0.07 0.41 -0.75 4.62 4.58 3a1fA1 TRP 40 HB2 0.08 0.01 0.08 -0.04 3.23 3.37 3a1fA1 TRP 40 HB3 0.09 0.08 0.14 -0.04 3.23 3.49 3a1fA1 TRP 40 HD1 0.05 -0.04 -0.06 -0.04 7.22 7.12 3a1fA1 TRP 40 HE1 0.03 -0.05 -0.06 -0.04 10.20 10.08 3a1fA1 TRP 40 HE3 0.17 0.02 0.00 -0.04 7.59 7.74 3a1fA1 TRP 40 HZ2 0.04 0.00 -0.20 -0.04 7.44 7.24 3a1fA1 TRP 40 HZ3 -0.11 0.09 -0.06 -0.04 7.13 7.01 3a1fA1 TRP 40 HH2 0.06 0.10 -0.10 -0.04 7.19 7.22 3a1fA1 TYR 41 H 0.25 0.48 -0.21 -0.55 8.29 8.26 3a1fA1 TYR 41 HA -0.25 0.01 0.37 -0.75 4.56 3.93 3a1fA1 TYR 41 HB2 -0.04 -0.01 0.09 -0.04 3.06 3.06 3a1fA1 TYR 41 HB3 -0.07 0.11 0.19 -0.04 2.98 3.16 3a1fA1 TYR 41 HD2 -0.11 0.03 -0.13 -0.04 7.15 6.89 3a1fA1 TYR 41 HE2 -0.08 -0.01 -0.07 -0.04 6.85 6.65 3a1fA1 LYS 42 H 0.10 0.66 -0.05 -0.55 8.42 8.57 3a1fA1 LYS 42 HA -0.13 -0.08 0.41 -0.75 4.32 3.76 3a1fA1 LYS 42 HB2 -0.19 0.12 0.17 -0.04 1.87 1.93 3a1fA1 LYS 42 HB3 -0.59 0.02 0.05 -0.04 1.79 1.23 3a1fA1 LYS 42 HG2 -0.19 -0.11 0.04 -0.04 1.46 1.16 3a1fA1 LYS 42 HG3 -0.09 0.23 0.11 -0.04 1.46 1.67 3a1fA1 LYS 42 HD2 -0.55 0.01 -0.06 -0.04 1.69 1.05 3a1fA1 LYS 42 HD3 -0.80 -0.01 -0.01 -0.04 1.68 0.81 3a1fA1 LYS 42 HE2 -0.32 -0.05 0.00 -0.04 2.99 2.58 3a1fA1 LYS 42 HE3 -0.21 -0.09 -0.03 -0.04 2.99 2.62 3a1fA1 TYR 43 H 0.22 0.57 -0.19 -0.55 8.29 8.34 3a1fA1 TYR 43 HA 0.05 0.08 0.37 -0.75 4.56 4.31 3a1fA1 TYR 43 HB2 0.24 0.13 0.14 -0.04 3.06 3.53 3a1fA1 TYR 43 HB3 -0.18 0.04 0.06 -0.04 2.98 2.85 3a1fA1 TYR 43 HD2 -0.09 -0.01 -0.06 -0.04 7.15 6.94 3a1fA1 TYR 43 HE2 -0.24 0.13 0.05 -0.04 6.85 6.75 3a1fA1 CYS 44 H -0.41 0.36 -0.34 -0.55 8.50 7.56 3a1fA1 CYS 44 HA -0.37 0.12 0.63 -0.75 4.58 4.20 3a1fA1 CYS 44 HB2 -0.66 0.06 0.11 -0.04 2.97 2.44 3a1fA1 CYS 44 HB3 -0.45 -0.11 0.06 -0.04 2.97 2.43 3a1fA1 ASN 45 H -0.41 0.32 -0.08 -0.55 8.53 7.82 3a1fA1 ASN 45 HA -0.25 0.20 1.05 -0.75 4.76 5.01 3a1fA1 ASN 45 HB2 -0.63 0.01 -0.01 -0.04 2.88 2.20 3a1fA1 ASN 45 HB3 -0.26 -0.11 0.10 -0.04 2.79 2.48 3a1fA1 ASN 45 HD21 -0.69 -0.09 -0.08 -0.04 7.03 6.14 3a1fA1 ASN 45 HD22 -1.14 0.55 0.07 -0.04 7.74 7.17 3a1fA1 ASN 46 H -0.20 0.98 0.22 -0.55 8.53 8.99 3a1fA1 ASN 46 HA -0.09 -0.00 0.80 -0.75 4.76 4.72 3a1fA1 ASN 46 HB2 -0.16 0.28 0.27 -0.04 2.88 3.22 3a1fA1 ASN 46 HB3 -0.11 -0.09 0.16 -0.04 2.79 2.72 3a1fA1 ASN 46 HD21 -0.16 -0.04 -0.00 -0.04 7.03 6.79 3a1fA1 ASN 46 HD22 -0.27 0.04 0.02 -0.04 7.74 7.49 3a1fA1 ALA 47 H -0.08 0.29 0.09 -0.55 8.40 8.16 3a1fA1 ALA 47 HA -0.07 0.16 0.29 -0.75 4.34 3.96 3a1fA1 ALA 47 HB3 -0.05 -0.01 0.06 -0.04 1.41 1.37 3a1fA1 THR 48 H -0.02 0.03 -0.15 -0.55 8.28 7.59 3a1fA1 THR 48 HA -0.00 0.06 0.31 -0.75 4.39 4.00 3a1fA1 THR 48 HB -0.00 -0.04 0.08 -0.04 4.32 4.32 3a1fA1 THR 48 HG23 -0.00 -0.00 -0.06 -0.04 1.22 1.11 3a1fA1 ASN 49 H 0.02 0.42 -0.56 -0.55 8.53 7.87 3a1fA1 ASN 49 HA 0.09 0.08 0.85 -0.75 4.76 5.02 3a1fA1 ASN 49 HB2 0.07 -0.07 -0.18 -0.04 2.88 2.65 3a1fA1 ASN 49 HB3 0.12 0.03 0.08 -0.04 2.79 2.98 3a1fA1 ASN 49 HD21 0.18 0.04 -0.03 -0.04 7.03 7.18 3a1fA1 ASN 49 HD22 0.11 -0.06 -0.05 -0.04 7.74 7.70 3a1fA1 LEU 50 H 0.08 0.11 0.06 -0.55 8.37 8.07 3a1fA1 LEU 50 HA 0.10 0.29 0.88 -0.75 4.35 4.86 3a1fA1 LEU 50 HB2 -0.00 -0.05 0.05 -0.04 1.64 1.60 3a1fA1 LEU 50 HB3 -0.06 0.05 0.14 -0.04 1.64 1.73 3a1fA1 LEU 50 HG 0.00 -0.05 -0.19 -0.04 1.64 1.36 3a1fA1 LEU 50 HD13 -0.04 -0.03 -0.01 -0.04 0.93 0.81 3a1fA1 LEU 50 HD23 -0.06 0.09 -0.19 -0.04 0.89 0.69 3a1fA1 LYS 51 H 0.09 0.03 -0.08 -0.55 8.42 7.90 3a1fA1 LYS 51 HA -0.01 0.01 0.34 -0.75 4.32 3.91 3a1fA1 LEU 52 H -0.70 0.03 -0.05 -0.55 8.37 7.10 3a1fA1 LEU 52 HA -0.07 0.22 0.60 -0.75 4.35 4.35 3a1fA1 LEU 52 HB2 -1.06 -0.06 0.11 -0.04 1.64 0.60 3a1fA1 LEU 52 HB3 -0.23 -0.05 -0.02 -0.04 1.64 1.29 3a1fA1 LEU 52 HG -0.06 0.20 -0.06 -0.04 1.64 1.68 3a1fA1 LEU 52 HD13 0.10 -0.06 -0.19 -0.04 0.93 0.74 3a1fA1 LEU 52 HD23 0.06 0.01 -0.18 -0.04 0.89 0.73 3a1fA1 LYS 53 H 0.08 0.63 0.51 -0.55 8.42 9.08 3a1fA1 LYS 53 HA 0.23 0.16 0.96 -0.75 4.32 4.92 3a1fA1 LYS 53 HB2 0.10 0.03 0.16 -0.04 1.87 2.12 3a1fA1 LYS 53 HB3 0.12 -0.09 0.11 -0.04 1.79 1.90 3a1fA1 LYS 53 HG2 0.06 0.31 -0.05 -0.04 1.46 1.74 3a1fA1 LYS 53 HG3 0.07 -0.12 0.06 -0.04 1.46 1.42 3a1fA1 LYS 53 HD2 0.08 -0.11 0.05 -0.04 1.69 1.67 3a1fA1 LYS 53 HD3 0.10 0.13 -0.09 -0.04 1.68 1.78 3a1fA1 LYS 53 HE2 0.02 0.30 0.04 -0.04 2.99 3.31 3a1fA1 LYS 53 HE3 0.03 -0.13 0.02 -0.04 2.99 2.87 3a1fA1 LYS 54 H 0.09 0.29 0.36 -0.55 8.42 8.60 3a1fA1 LYS 54 HA 0.02 0.32 0.98 -0.75 4.32 4.88 3a1fA1 LYS 54 HB2 0.04 0.09 -0.14 -0.04 1.87 1.82 3a1fA1 LYS 54 HB3 -0.06 -0.09 0.11 -0.04 1.79 1.70 3a1fA1 LYS 54 HG2 -0.16 -0.05 -0.09 -0.04 1.46 1.12 3a1fA1 LYS 54 HG3 -0.55 -0.10 -0.36 -0.04 1.46 0.40 3a1fA1 LYS 54 HD2 -0.24 0.15 0.14 -0.04 1.69 1.70 3a1fA1 LYS 54 HD3 -0.06 0.06 0.08 -0.04 1.68 1.71 3a1fA1 LYS 54 HE2 -0.35 -0.08 -0.07 -0.04 2.99 2.45 3a1fA1 LYS 54 HE3 -0.94 -0.06 -0.13 -0.04 2.99 1.81 3a1fA1 ILE 55 H -0.38 0.79 0.39 -0.55 8.25 8.50 3a1fA1 ILE 55 HA -0.12 0.16 1.12 -0.75 4.18 4.59 3a1fA1 ILE 55 HB -0.44 -0.02 0.14 -0.04 1.89 1.53 3a1fA1 ILE 55 HG12 -0.17 0.02 -0.17 -0.04 1.49 1.13 3a1fA1 ILE 55 HG13 -0.60 0.06 -0.35 -0.04 1.21 0.29 3a1fA1 ILE 55 HG23 -0.04 -0.04 -0.26 -0.04 0.93 0.54 3a1fA1 ILE 55 HD13 -0.37 -0.02 -0.16 -0.04 0.88 0.28 3a1fA1 TYR 56 H 0.12 0.70 0.34 -0.55 8.29 8.90 3a1fA1 TYR 56 HA -0.04 0.24 1.01 -0.75 4.56 5.01 3a1fA1 TYR 56 HB2 0.10 0.02 0.31 -0.04 3.06 3.45 3a1fA1 TYR 56 HB3 0.08 -0.08 0.02 -0.04 2.98 2.97 3a1fA1 TYR 56 HD2 -0.01 0.03 -0.07 -0.04 7.15 7.06 3a1fA1 TYR 56 HE2 -0.04 0.01 -0.10 -0.04 6.85 6.68 3a1fA1 PHE 57 H 0.09 0.85 0.38 -0.55 8.34 9.11 3a1fA1 PHE 57 HA 0.02 0.23 1.18 -0.75 4.62 5.29 3a1fA1 PHE 57 HB2 -0.07 0.01 -0.05 -0.04 3.15 3.00 3a1fA1 PHE 57 HB3 0.02 -0.06 0.08 -0.04 3.06 3.05 3a1fA1 PHE 57 HD2 -0.03 -0.03 -0.23 -0.04 7.28 6.94 3a1fA1 PHE 57 HE2 -0.30 -0.08 -0.18 -0.04 7.38 6.78 3a1fA1 PHE 57 HZ -0.41 -0.08 -0.07 -0.04 7.32 6.72 3a1fA1 TYR 58 H -0.62 0.84 0.44 -0.55 8.29 8.40 3a1fA1 TYR 58 HA 0.16 0.26 1.06 -0.75 4.56 5.29 3a1fA1 TYR 58 HB2 0.04 -0.03 0.16 -0.04 3.06 3.19 3a1fA1 TYR 58 HB3 0.18 -0.07 -0.03 -0.04 2.98 3.01 3a1fA1 TYR 58 HD2 0.02 0.05 -0.16 -0.04 7.15 7.02 3a1fA1 TYR 58 HE2 0.00 0.01 -0.14 -0.04 6.85 6.68 3a1fA1 TRP 59 H 0.42 0.73 0.33 -0.55 7.97 8.90 3a1fA1 TRP 59 HA 0.02 0.30 1.12 -0.75 4.62 5.31 3a1fA1 TRP 59 HB2 0.59 0.03 -0.07 -0.04 3.23 3.73 3a1fA1 TRP 59 HB3 0.21 -0.01 0.16 -0.04 3.23 3.54 3a1fA1 TRP 59 HD1 -0.05 0.21 -0.07 -0.04 7.22 7.28 3a1fA1 TRP 59 HE1 -0.20 -0.06 -0.11 -0.04 10.20 9.79 3a1fA1 TRP 59 HE3 0.08 0.06 -0.12 -0.04 7.59 7.57 3a1fA1 TRP 59 HZ2 -0.00 -0.07 -0.07 -0.04 7.44 7.26 3a1fA1 TRP 59 HZ3 -0.08 0.01 -0.10 -0.04 7.13 6.91 3a1fA1 TRP 59 HH2 -0.02 0.04 -0.06 -0.04 7.19 7.10 3a1fA1 LEU 60 H 0.34 0.51 0.26 -0.55 8.37 8.94 3a1fA1 LEU 60 HA 0.08 0.25 0.90 -0.75 4.35 4.83 3a1fA1 LEU 60 HB2 0.14 -0.17 0.27 -0.04 1.64 1.84 3a1fA1 LEU 60 HB3 0.08 0.01 0.08 -0.04 1.64 1.77 3a1fA1 LEU 60 HG 0.20 0.03 -0.12 -0.04 1.64 1.71 3a1fA1 LEU 60 HD13 0.17 -0.02 -0.03 -0.04 0.93 1.01 3a1fA1 LEU 60 HD23 0.05 0.02 -0.10 -0.04 0.89 0.83 3a1fA1 CYS 61 H -0.21 0.93 0.43 -0.55 8.50 9.10 3a1fA1 CYS 61 HA -0.01 0.02 1.02 -0.75 4.58 4.86 3a1fA1 CYS 61 HB2 -1.39 0.05 -0.23 -0.04 2.97 1.36 3a1fA1 CYS 61 HB3 -0.78 0.10 -0.06 -0.04 2.97 2.18 3a1fA1 ARG 62 H 0.05 0.06 0.18 -0.55 8.46 8.19 3a1fA1 ARG 62 HA -0.07 0.11 0.93 -0.75 4.34 4.56 3a1fA1 ARG 62 HB2 0.06 -0.06 0.15 -0.04 1.90 2.01 3a1fA1 ARG 62 HB3 0.01 0.09 0.04 -0.04 1.80 1.90 3a1fA1 ARG 62 HG2 0.02 0.04 -0.20 -0.04 1.67 1.49 3a1fA1 ARG 62 HG3 0.07 -0.07 0.01 -0.04 1.67 1.64 3a1fA1 ARG 62 HD2 0.06 -0.00 -0.02 -0.04 3.22 3.22 3a1fA1 ARG 62 HD3 0.06 -0.00 0.02 -0.04 3.22 3.25 3a1fA1 ASP 63 H 0.10 0.06 0.16 -0.55 8.40 8.17 3a1fA1 ASP 63 HA -0.00 0.20 0.78 -0.75 4.63 4.85 3a1fA1 ASP 63 HB2 0.06 0.09 0.11 -0.04 2.71 2.92 3a1fA1 ASP 63 HB3 0.09 -0.03 0.21 -0.04 2.70 2.93 3a1fA1 THR 64 H -0.03 0.27 0.12 -0.55 8.28 8.10 3a1fA1 THR 64 HA -0.03 0.13 0.34 -0.75 4.39 4.07 3a1fA1 THR 64 HB -0.08 0.07 0.02 -0.04 4.32 4.29 3a1fA1 THR 64 HG23 -0.17 0.03 -0.04 -0.04 1.22 1.00 3a1fA1 HIS 65 H 0.12 0.04 -0.11 -0.55 8.41 7.92 3a1fA1 HIS 65 HA 0.04 0.20 0.64 -0.75 4.63 4.76 3a1fA1 HIS 65 HB2 0.01 0.04 0.06 -0.04 3.26 3.33 3a1fA1 HIS 65 HB3 0.00 -0.03 0.06 -0.04 3.20 3.19 3a1fA1 HIS 65 HD2 0.00 -0.00 -0.11 -0.04 6.97 6.82 3a1fA1 HIS 65 HE1 0.03 0.04 -0.00 -0.04 7.75 7.78 3a1fA1 ALA 66 H 0.03 0.01 -0.15 -0.55 8.40 7.75 3a1fA1 ALA 66 HA -0.17 0.11 0.35 -0.75 4.34 3.86 3a1fA1 ALA 66 HB3 -0.28 0.03 0.07 -0.04 1.41 1.18 3a1fA1 PHE 67 H 0.11 0.20 -0.54 -0.55 8.34 7.56 3a1fA1 PHE 67 HA -0.05 0.22 0.86 -0.75 4.62 4.89 3a1fA1 PHE 67 HB2 0.24 0.06 0.03 -0.04 3.15 3.44 3a1fA1 PHE 67 HB3 -0.46 -0.05 0.14 -0.04 3.06 2.65 3a1fA1 PHE 67 HD2 0.25 0.03 -0.02 -0.04 7.28 7.49 3a1fA1 PHE 67 HE2 0.16 -0.03 -0.04 -0.04 7.38 7.43 3a1fA1 PHE 67 HZ 0.10 -0.04 -0.05 -0.04 7.32 7.29 3a1fA1 GLU 68 H -0.01 0.63 -0.27 -0.55 8.60 8.39 3a1fA1 GLU 68 HA 0.10 0.14 0.44 -0.75 4.29 4.22 3a1fA1 GLU 68 HB2 -0.14 0.25 0.27 -0.04 2.09 2.43 3a1fA1 GLU 68 HB3 0.01 -0.02 0.03 -0.04 1.99 1.97 3a1fA1 GLU 68 HG2 0.10 0.02 0.08 -0.04 2.34 2.50 3a1fA1 GLU 68 HG3 0.09 0.01 0.03 -0.04 2.34 2.43 3a1fA1 TRP 69 H 0.23 0.14 -0.30 -0.55 7.97 7.50 3a1fA1 TRP 69 HA 0.01 0.09 0.37 -0.75 4.62 4.33 3a1fA1 TRP 69 HB2 0.01 0.05 0.01 -0.04 3.23 3.26 3a1fA1 TRP 69 HB3 0.00 0.04 0.06 -0.04 3.23 3.29 3a1fA1 TRP 69 HD1 0.01 0.06 0.03 -0.04 7.22 7.28 3a1fA1 TRP 69 HE1 0.24 0.07 0.08 -0.04 10.20 10.55 3a1fA1 TRP 69 HE3 0.03 -0.00 -0.31 -0.04 7.59 7.26 3a1fA1 TRP 69 HZ2 0.15 -0.02 -0.00 -0.04 7.44 7.52 3a1fA1 TRP 69 HZ3 0.09 0.02 -0.06 -0.04 7.13 7.14 3a1fA1 TRP 69 HH2 -0.00 0.03 0.01 -0.04 7.19 7.19 3a1fA1 PHE 70 H -0.98 0.37 -0.36 -0.55 8.34 6.82 3a1fA1 PHE 70 HA -0.77 0.08 0.44 -0.75 4.62 3.61 3a1fA1 PHE 70 HB2 -1.88 -0.06 0.04 -0.04 3.15 1.21 3a1fA1 PHE 70 HB3 -1.24 0.12 0.05 -0.04 3.06 1.96 3a1fA1 PHE 70 HD2 -1.97 -0.01 -0.12 -0.04 7.28 5.14 3a1fA1 PHE 70 HE2 -0.66 0.01 -0.17 -0.04 7.38 6.52 3a1fA1 PHE 70 HZ -1.16 0.04 -0.15 -0.04 7.32 6.02 3a1fA1 ALA 71 H -0.05 0.32 -0.16 -0.55 8.40 7.96 3a1fA1 ALA 71 HA -0.09 0.05 0.41 -0.75 4.34 3.96 3a1fA1 ALA 71 HB3 0.18 0.04 0.08 -0.04 1.41 1.68 3a1fA1 ASP 72 H -0.06 0.37 -0.20 -0.55 8.40 7.96 3a1fA1 ASP 72 HA -0.06 0.04 0.40 -0.75 4.63 4.26 3a1fA1 ASP 72 HB2 0.04 0.11 0.11 -0.04 2.71 2.93 3a1fA1 ASP 72 HB3 0.01 -0.01 0.02 -0.04 2.70 2.67 3a1fA1 LEU 73 H -0.22 0.36 -0.33 -0.55 8.37 7.63 3a1fA1 LEU 73 HA -0.12 0.03 0.43 -0.75 4.35 3.93 3a1fA1 LEU 73 HB2 -0.01 0.02 0.11 -0.04 1.64 1.71 3a1fA1 LEU 73 HB3 -0.55 0.15 0.18 -0.04 1.64 1.38 3a1fA1 LEU 73 HG -0.33 0.01 -0.19 -0.04 1.64 1.08 3a1fA1 LEU 73 HD13 -0.04 -0.01 0.03 -0.04 0.93 0.86 3a1fA1 LEU 73 HD23 0.05 0.02 0.01 -0.04 0.89 0.93 3a1fA1 LEU 74 H -0.64 0.48 -0.17 -0.55 8.37 7.49 3a1fA1 LEU 74 HA -0.57 0.02 0.33 -0.75 4.35 3.37 3a1fA1 LEU 74 HB2 -0.61 0.12 0.15 -0.04 1.64 1.26 3a1fA1 LEU 74 HB3 -1.04 0.00 -0.07 -0.04 1.64 0.50 3a1fA1 LEU 74 HG -1.47 0.07 -0.01 -0.04 1.64 0.19 3a1fA1 LEU 74 HD13 -0.57 -0.02 -0.11 -0.04 0.93 0.19 3a1fA1 LEU 74 HD23 -0.90 -0.01 -0.09 -0.04 0.89 -0.15 3a1fA1 GLN 75 H -0.23 0.50 -0.16 -0.55 8.47 8.03 3a1fA1 GLN 75 HA -0.07 0.04 0.42 -0.75 4.36 4.00 3a1fA1 GLN 75 HB2 -0.07 0.07 0.10 -0.04 2.15 2.21 3a1fA1 GLN 75 HB3 -0.04 -0.03 0.03 -0.04 2.02 1.94 3a1fA1 GLN 75 HG2 -0.02 -0.02 0.02 -0.04 2.40 2.34 3a1fA1 GLN 75 HG3 -0.10 0.36 0.11 -0.04 2.39 2.72 3a1fA1 GLN 75 HE21 -0.00 -0.03 -0.03 -0.04 6.97 6.87 3a1fA1 GLN 75 HE22 -0.00 0.02 -0.01 -0.04 7.69 7.65 3a1fA1 LEU 76 H -0.14 0.57 -0.20 -0.55 8.37 8.06 3a1fA1 LEU 76 HA -0.06 -0.01 0.39 -0.75 4.35 3.91 3a1fA1 LEU 76 HB2 -0.05 0.00 0.12 -0.04 1.64 1.67 3a1fA1 LEU 76 HB3 -0.10 0.13 0.23 -0.04 1.64 1.85 3a1fA1 LEU 76 HG -0.03 0.02 -0.26 -0.04 1.64 1.33 3a1fA1 LEU 76 HD13 0.00 -0.02 0.03 -0.04 0.93 0.90 3a1fA1 LEU 76 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 3a1fA1 LEU 77 H -0.22 0.69 -0.05 -0.55 8.37 8.24 3a1fA1 LEU 77 HA -0.40 0.00 0.37 -0.75 4.35 3.58 3a1fA1 LEU 77 HB2 -0.33 0.08 0.12 -0.04 1.64 1.47 3a1fA1 LEU 77 HB3 -0.42 -0.01 -0.06 -0.04 1.64 1.11 3a1fA1 LEU 77 HG -0.20 0.09 0.03 -0.04 1.64 1.51 3a1fA1 LEU 77 HD13 -0.27 -0.03 -0.15 -0.04 0.93 0.44 3a1fA1 LEU 77 HD23 -0.15 -0.01 -0.07 -0.04 0.89 0.62 3a1fA1 GLU 78 H -0.20 0.66 -0.15 -0.55 8.60 8.36 3a1fA1 GLU 78 HA -0.17 -0.02 0.40 -0.75 4.29 3.75 3a1fA1 GLU 78 HB2 0.01 0.12 0.14 -0.04 2.09 2.33 3a1fA1 GLU 78 HB3 -0.05 0.09 0.17 -0.04 1.99 2.16 3a1fA1 GLU 78 HG2 -0.04 -0.04 -0.05 -0.04 2.34 2.16 3a1fA1 GLU 78 HG3 -0.02 -0.00 0.07 -0.04 2.34 2.35 3a1fA1 SER 79 H -0.11 0.65 -0.20 -0.55 8.46 8.25 3a1fA1 SER 79 HA -0.05 -0.02 0.43 -0.75 4.49 4.10 3a1fA1 SER 79 HB2 -0.04 -0.02 0.11 -0.04 3.95 3.96 3a1fA1 SER 79 HB3 -0.05 0.16 0.23 -0.04 3.93 4.22 3a1fA1 GLN 80 H -0.12 0.65 0.02 -0.55 8.47 8.47 3a1fA1 GLN 80 HA 0.07 -0.02 0.40 -0.75 4.36 4.05 3a1fA1 GLN 80 HB2 -0.31 0.11 0.12 -0.04 2.15 2.03 3a1fA1 GLN 80 HB3 0.41 -0.02 0.02 -0.04 2.02 2.39 3a1fA1 GLN 80 HG2 -0.01 0.25 0.09 -0.04 2.40 2.69 3a1fA1 GLN 80 HG3 0.17 -0.05 -0.03 -0.04 2.39 2.44 3a1fA1 GLN 80 HE21 0.06 -0.03 -0.02 -0.04 6.97 6.95 3a1fA1 GLN 80 HE22 0.03 0.02 0.00 -0.04 7.69 7.71 3a1fA1 MET 81 H -0.39 0.61 -0.28 -0.55 8.47 7.87 3a1fA1 MET 81 HA -0.19 0.08 0.30 -0.75 4.52 3.96 3a1fA1 MET 81 HB2 -0.29 0.09 0.10 -0.04 2.15 2.02 3a1fA1 MET 81 HB3 -0.17 -0.01 -0.27 -0.04 2.03 1.53 3a1fA1 MET 81 HG2 -1.00 0.03 -0.05 -0.04 2.63 1.57 3a1fA1 MET 81 HG3 -1.39 0.08 0.00 -0.04 2.56 1.21 3a1fA1 MET 81 HE3 -0.55 -0.01 -0.11 -0.04 2.10 1.39 3a1fA1 GLN 82 H -0.08 0.58 -0.09 -0.55 8.47 8.33 3a1fA1 GLN 82 HA -0.01 -0.12 0.47 -0.75 4.36 3.96 3a1fA1 GLU 83 H 0.02 0.45 -0.32 -0.55 8.60 8.20 3a1fA1 GLU 83 HA 0.04 -0.01 0.45 -0.75 4.29 4.01 3a1fA1 GLU 83 HB2 0.09 0.24 0.27 -0.04 2.09 2.65 3a1fA1 GLU 83 HB3 0.07 -0.06 0.02 -0.04 1.99 1.99 3a1fA1 GLU 83 HG2 0.03 -0.08 0.03 -0.04 2.34 2.29 3a1fA1 GLU 83 HG3 0.02 0.18 0.05 -0.04 2.34 2.55 3a1fA1 ARG 84 H 0.18 0.61 0.04 -0.55 8.46 8.73 3a1fA1 ARG 84 HA 0.09 0.05 0.49 -0.75 4.34 4.22 3a1fA1 ASN 85 H 0.08 0.26 -0.95 -0.55 8.53 7.37 3a1fA1 ASN 85 HA 0.05 -0.01 0.30 -0.75 4.76 4.35 3a1fA1 ASN 86 H 0.07 0.19 0.12 -0.55 8.53 8.37 3a1fA1 ASN 86 HA 0.10 0.17 0.71 -0.75 4.76 4.99 3a1fA1 ASN 86 HB2 0.26 0.24 -0.39 -0.04 2.88 2.95 3a1fA1 ASN 86 HB3 0.22 -0.10 -0.05 -0.04 2.79 2.82 3a1fA1 ASN 86 HD21 0.13 0.02 0.04 -0.04 7.03 7.18 3a1fA1 ASN 86 HD22 0.16 0.12 0.11 -0.04 7.74 8.09 3a1fA1 ALA 87 H 0.03 0.05 0.07 -0.55 8.40 8.00 3a1fA1 ALA 87 HA -0.03 -0.02 0.30 -0.75 4.34 3.83 3a1fA1 ALA 87 HB3 -0.02 0.00 0.10 -0.04 1.41 1.46 3a1fA1 GLY 88 H -0.04 0.10 0.22 -0.55 8.43 8.16 3a1fA1 GLY 88 HA2 -0.04 -0.02 0.29 -0.51 4.01 3.74 3a1fA1 GLY 88 HA3 0.01 0.24 0.83 -0.51 4.01 4.58 3a1fA1 PHE 89 H 0.10 0.40 -0.00 -0.55 8.34 8.29 3a1fA1 PHE 89 HA -0.10 0.26 0.54 -0.75 4.62 4.56 3a1fA1 PHE 89 HB2 -0.14 0.15 0.13 -0.04 3.15 3.25 3a1fA1 PHE 89 HB3 -0.21 -0.14 0.13 -0.04 3.06 2.79 3a1fA1 PHE 89 HD2 -0.20 0.14 -0.07 -0.04 7.28 7.11 3a1fA1 PHE 89 HE2 -0.02 -0.05 -0.37 -0.04 7.38 6.89 3a1fA1 PHE 89 HZ -0.03 -0.01 -0.20 -0.04 7.32 7.04 3a1fA1 LEU 90 H -0.11 0.00 -0.01 -0.55 8.37 7.71 3a1fA1 LEU 90 HA -0.34 0.28 1.03 -0.75 4.35 4.56 3a1fA1 LEU 90 HB2 -0.42 0.03 -0.11 -0.04 1.64 1.10 3a1fA1 LEU 90 HB3 -0.22 -0.05 0.05 -0.04 1.64 1.38 3a1fA1 LEU 90 HG 0.02 -0.03 -0.45 -0.04 1.64 1.14 3a1fA1 LEU 90 HD13 -0.14 0.02 -0.13 -0.04 0.93 0.63 3a1fA1 LEU 90 HD23 -0.23 -0.02 -0.12 -0.04 0.89 0.48 3a1fA1 SER 91 H -0.21 0.78 0.36 -0.55 8.46 8.84 3a1fA1 SER 91 HA -0.18 0.13 0.90 -0.75 4.49 4.59 3a1fA1 SER 91 HB2 -0.23 0.02 0.18 -0.04 3.95 3.89 3a1fA1 SER 91 HB3 -0.08 -0.03 0.04 -0.04 3.93 3.82 3a1fA1 TYR 92 H -0.40 0.27 0.17 -0.55 8.29 7.78 3a1fA1 TYR 92 HA -0.03 0.32 1.08 -0.75 4.56 5.17 3a1fA1 TYR 92 HB2 0.16 -0.03 -0.06 -0.04 3.06 3.10 3a1fA1 TYR 92 HB3 -0.02 -0.02 -0.17 -0.04 2.98 2.73 3a1fA1 TYR 92 HD2 -0.06 -0.02 -0.30 -0.04 7.15 6.73 3a1fA1 TYR 92 HE2 -0.09 0.02 -0.08 -0.04 6.85 6.66 3a1fA1 ASN 93 H 0.04 0.70 0.36 -0.55 8.53 9.09 3a1fA1 ASN 93 HA -0.12 0.29 0.87 -0.75 4.76 5.05 3a1fA1 ASN 93 HB2 -0.02 -0.08 0.11 -0.04 2.88 2.84 3a1fA1 ASN 93 HB3 -0.22 -0.01 -0.01 -0.04 2.79 2.51 3a1fA1 ASN 93 HD21 -0.13 0.04 -0.14 -0.04 7.03 6.76 3a1fA1 ASN 93 HD22 -0.61 -0.06 -0.11 -0.04 7.74 6.92 3a1fA1 ILE 94 H -0.15 0.44 0.13 -0.55 8.25 8.12 3a1fA1 ILE 94 HA 0.10 0.16 1.02 -0.75 4.18 4.71 3a1fA1 ILE 94 HB -0.16 -0.03 0.10 -0.04 1.89 1.76 3a1fA1 ILE 94 HG12 0.45 -0.01 -0.17 -0.04 1.49 1.71 3a1fA1 ILE 94 HG13 0.33 0.05 -0.30 -0.04 1.21 1.24 3a1fA1 ILE 94 HG23 -0.58 -0.02 -0.15 -0.04 0.93 0.14 3a1fA1 ILE 94 HD13 0.12 -0.00 -0.09 -0.04 0.88 0.86 3a1fA1 TYR 95 H 0.05 0.82 0.35 -0.55 8.29 8.95 3a1fA1 TYR 95 HA -0.16 0.33 0.99 -0.75 4.56 4.97 3a1fA1 TYR 95 HB2 -0.05 -0.14 0.16 -0.04 3.06 2.99 3a1fA1 TYR 95 HB3 -0.08 0.39 0.05 -0.04 2.98 3.30 3a1fA1 TYR 95 HD2 -0.02 0.10 -0.38 -0.04 7.15 6.80 3a1fA1 TYR 95 HE2 0.00 0.03 -0.22 -0.04 6.85 6.61 3a1fA1 LEU 96 H -0.24 0.77 0.40 -0.55 8.37 8.75 3a1fA1 LEU 96 HA -0.24 0.24 0.86 -0.75 4.35 4.45 3a1fA1 LEU 96 HB2 -0.41 -0.01 0.31 -0.04 1.64 1.49 3a1fA1 LEU 96 HB3 -0.30 -0.06 0.14 -0.04 1.64 1.38 3a1fA1 LEU 96 HG -0.49 0.09 -0.07 -0.04 1.64 1.13 3a1fA1 LEU 96 HD13 -0.67 -0.00 -0.04 -0.04 0.93 0.18 3a1fA1 LEU 96 HD23 -0.39 -0.01 -0.13 -0.04 0.89 0.32 3a1fA1 THR 97 H -0.07 0.54 0.29 -0.55 8.28 8.49 3a1fA1 THR 97 HA 0.05 0.14 0.55 -0.75 4.39 4.37 3a1fA1 THR 97 HB 0.04 -0.00 0.06 -0.04 4.32 4.37 3a1fA1 THR 97 HG23 0.03 0.06 -0.10 -0.04 1.22 1.17 3a1fA1 GLY 98 H -0.12 0.13 -0.18 -0.55 8.43 7.71 3a1fA1 GLY 98 HA2 -0.02 -0.01 0.36 -0.51 4.01 3.83 3a1fA1 GLY 98 HA3 -0.20 0.04 0.32 -0.51 4.01 3.66 3a1fA1 TRP 99 H 0.13 0.14 -0.42 -0.55 7.97 7.28 3a1fA1 TRP 99 HA 0.03 0.27 0.77 -0.75 4.62 4.93 3a1fA1 TRP 99 HB2 0.06 -0.00 0.03 -0.04 3.23 3.27 3a1fA1 TRP 99 HB3 0.02 0.04 0.04 -0.04 3.23 3.28 3a1fA1 TRP 99 HD1 0.02 0.12 -0.10 -0.04 7.22 7.22 3a1fA1 TRP 99 HE1 0.01 0.00 -0.04 -0.04 10.20 10.13 3a1fA1 TRP 99 HE3 -0.05 0.00 -0.00 -0.04 7.59 7.50 3a1fA1 TRP 99 HZ2 -0.02 0.00 -0.01 -0.04 7.44 7.37 3a1fA1 TRP 99 HZ3 -0.57 0.02 0.00 -0.04 7.13 6.54 3a1fA1 TRP 99 HH2 -0.14 0.01 -0.00 -0.04 7.19 7.02 3a1fA1 GLN 123 HA -0.39 0.17 0.30 -0.75 4.36 3.68 3a1fA1 GLN 123 HB2 -0.43 -0.06 0.13 -0.04 2.15 1.75 3a1fA1 GLN 123 HB3 -1.45 -0.01 0.16 -0.04 2.02 0.68 3a1fA1 GLN 123 HG2 -0.30 0.00 0.09 -0.04 2.40 2.16 3a1fA1 GLN 123 HG3 -0.43 -0.01 0.07 -0.04 2.39 1.98 3a1fA1 GLN 123 HE21 -0.22 0.13 0.18 -0.04 6.97 7.02 3a1fA1 GLN 123 HE22 -0.27 -0.01 0.09 -0.04 7.69 7.46 3a1fA1 LYS 124 H -0.16 0.10 0.14 -0.55 8.42 7.94 3a1fA1 LYS 124 HA -0.10 0.07 0.57 -0.75 4.32 4.10 3a1fA1 THR 125 H -0.11 0.14 0.24 -0.55 8.28 8.00 3a1fA1 THR 125 HA -0.23 0.15 1.05 -0.75 4.39 4.59 3a1fA1 THR 125 HB -0.17 -0.04 0.19 -0.04 4.32 4.26 3a1fA1 THR 125 HG23 -0.36 -0.02 -0.10 -0.04 1.22 0.69 3a1fA1 LEU 126 H -0.43 0.78 1.37 -0.55 8.37 9.55 3a1fA1 LEU 126 HA -0.13 0.17 0.87 -0.75 4.35 4.51 3a1fA1 LEU 126 HB2 -0.49 -0.00 0.47 -0.04 1.64 1.57 3a1fA1 LEU 126 HB3 -0.08 0.04 -0.12 -0.04 1.64 1.44 3a1fA1 LEU 126 HG -0.32 0.04 -0.65 -0.04 1.64 0.66 3a1fA1 LEU 126 HD13 -0.15 -0.01 -0.11 -0.04 0.93 0.62 3a1fA1 LEU 126 HD23 -0.07 0.04 -0.31 -0.04 0.89 0.51 3a1fA1 TYR 127 H 0.18 0.18 0.19 -0.55 8.29 8.29 3a1fA1 TYR 127 HA -0.02 0.09 0.99 -0.75 4.56 4.87 3a1fA1 TYR 127 HB2 0.12 -0.00 0.17 -0.04 3.06 3.31 3a1fA1 TYR 127 HB3 0.20 0.01 0.09 -0.04 2.98 3.24 3a1fA1 TYR 127 HD2 -0.09 -0.00 0.06 -0.04 7.15 7.08 3a1fA1 TYR 127 HE2 -0.16 0.00 -0.00 -0.04 6.85 6.65 3a1fA1 GLY 128 H 0.13 0.65 0.25 -0.55 8.43 8.91 3a1fA1 GLY 128 HA2 0.14 0.09 0.32 -0.51 4.01 4.05 3a1fA1 GLY 128 HA3 0.14 0.19 0.88 -0.51 4.01 4.70 3a1fA1 ARG 129 H 0.03 0.15 0.12 -0.55 8.46 8.22 3a1fA1 ARG 129 HA -0.15 0.16 0.80 -0.75 4.34 4.40 3a1fA1 ARG 129 HB2 -0.04 -0.01 0.06 -0.04 1.90 1.87 3a1fA1 ARG 129 HB3 -0.12 0.06 0.05 -0.04 1.80 1.75 3a1fA1 ARG 129 HG2 -0.00 -0.01 -0.06 -0.04 1.67 1.56 3a1fA1 ARG 129 HG3 0.03 -0.04 -0.24 -0.04 1.67 1.38 3a1fA1 ARG 129 HD2 0.04 0.02 -0.02 -0.04 3.22 3.22 3a1fA1 ARG 129 HD3 0.05 -0.01 -0.01 -0.04 3.22 3.19 3a1fA1 PRO 130 HA -0.34 0.16 0.48 -0.51 4.44 4.23 3a1fA1 PRO 130 HB2 -1.12 0.01 -0.18 -0.04 2.28 0.95 3a1fA1 PRO 130 HB3 -1.43 0.09 -0.05 -0.04 2.02 0.60 3a1fA1 PRO 130 HG2 -2.20 -0.06 -0.08 -0.04 2.03 -0.35 3a1fA1 PRO 130 HG3 -1.89 0.07 -0.06 -0.04 2.03 0.11 3a1fA1 PRO 130 HD2 -0.53 0.04 0.15 -0.04 3.68 3.29 3a1fA1 PRO 130 HD3 -1.41 0.17 0.07 -0.04 3.65 2.43 3a1fA1 ASN 131 H -0.24 0.23 0.04 -0.55 8.53 8.02 3a1fA1 ASN 131 HA -0.13 0.17 0.73 -0.75 4.76 4.78 3a1fA1 ASN 131 HB2 -0.06 0.12 0.09 -0.04 2.88 2.99 3a1fA1 ASN 131 HB3 -0.06 -0.00 0.22 -0.04 2.79 2.91 3a1fA1 ASN 131 HD21 -0.00 0.04 0.00 -0.04 7.03 7.03 3a1fA1 ASN 131 HD22 -0.02 0.07 0.02 -0.04 7.74 7.77 3a1fA1 TRP 132 H -0.07 0.32 -0.08 -0.55 7.97 7.58 3a1fA1 TRP 132 HA -0.02 0.06 0.26 -0.75 4.62 4.17 3a1fA1 TRP 132 HB2 -0.06 -0.00 0.02 -0.04 3.23 3.15 3a1fA1 TRP 132 HB3 0.05 0.07 -0.09 -0.04 3.23 3.22 3a1fA1 TRP 132 HD1 -0.08 0.01 -0.02 -0.04 7.22 7.09 3a1fA1 TRP 132 HE1 -0.12 -0.03 -0.04 -0.04 10.20 9.97 3a1fA1 TRP 132 HE3 -0.16 -0.03 -0.07 -0.04 7.59 7.29 3a1fA1 TRP 132 HZ2 -0.19 -0.04 -0.09 -0.04 7.44 7.08 3a1fA1 TRP 132 HZ3 -1.35 0.08 -0.13 -0.04 7.13 5.68 3a1fA1 TRP 132 HH2 -0.56 0.02 -0.10 -0.04 7.19 6.51 3a1fA1 ASP 133 H 0.12 0.09 -0.23 -0.55 8.40 7.82 3a1fA1 ASP 133 HA 0.03 0.13 0.34 -0.75 4.63 4.38 3a1fA1 ASP 133 HB2 0.02 -0.02 0.05 -0.04 2.71 2.72 3a1fA1 ASP 133 HB3 0.02 -0.02 -0.01 -0.04 2.70 2.66 3a1fA1 ASN 134 H 0.04 0.08 -0.30 -0.55 8.53 7.79 3a1fA1 ASN 134 HA 0.04 0.08 0.40 -0.75 4.76 4.52 3a1fA1 ASN 134 HB2 -0.01 0.13 0.14 -0.04 2.88 3.10 3a1fA1 ASN 134 HB3 0.01 0.03 -0.01 -0.04 2.79 2.78 3a1fA1 ASN 134 HD21 0.00 0.01 0.00 -0.04 7.03 7.01 3a1fA1 ASN 134 HD22 -0.01 0.01 0.03 -0.04 7.74 7.72 3a1fA1 GLU 135 H 0.05 0.34 -0.15 -0.55 8.60 8.29 3a1fA1 GLU 135 HA 0.04 0.05 0.37 -0.75 4.29 4.00 3a1fA1 GLU 135 HB2 0.14 0.03 0.05 -0.04 2.09 2.27 3a1fA1 GLU 135 HB3 0.01 0.03 -0.07 -0.04 1.99 1.92 3a1fA1 GLU 135 HG2 -0.18 0.11 -0.15 -0.04 2.34 2.07 3a1fA1 GLU 135 HG3 -0.52 -0.05 -0.16 -0.04 2.34 1.57 3a1fA1 PHE 136 H 0.36 0.62 -0.07 -0.55 8.34 8.69 3a1fA1 PHE 136 HA -0.14 0.03 0.34 -0.75 4.62 4.10 3a1fA1 PHE 136 HB2 -0.17 0.05 0.07 -0.04 3.15 3.06 3a1fA1 PHE 136 HB3 -0.51 0.07 -0.08 -0.04 3.06 2.50 3a1fA1 PHE 136 HD2 -0.98 0.20 -0.06 -0.04 7.28 6.39 3a1fA1 PHE 136 HE2 -0.34 -0.05 -0.12 -0.04 7.38 6.84 3a1fA1 PHE 136 HZ -0.32 -0.04 -0.07 -0.04 7.32 6.85 3a1fA1 LYS 137 H 0.12 0.39 -0.30 -0.55 8.42 8.08 3a1fA1 LYS 137 HA 0.12 0.07 0.38 -0.75 4.32 4.13 3a1fA1 LYS 137 HB2 0.06 0.05 0.14 -0.04 1.87 2.08 3a1fA1 LYS 137 HB3 0.06 -0.04 0.01 -0.04 1.79 1.77 3a1fA1 LYS 137 HG2 0.06 -0.01 0.02 -0.04 1.46 1.49 3a1fA1 LYS 137 HG3 0.06 0.45 0.12 -0.04 1.46 2.05 3a1fA1 LYS 137 HD2 0.03 -0.06 -0.05 -0.04 1.69 1.57 3a1fA1 LYS 137 HD3 0.03 -0.00 -0.02 -0.04 1.68 1.65 3a1fA1 LYS 137 HE2 0.02 -0.09 -0.10 -0.04 2.99 2.78 3a1fA1 LYS 137 HE3 0.01 -0.04 -0.05 -0.04 2.99 2.88 3a1fA1 THR 138 H 0.06 0.52 -0.11 -0.55 8.28 8.19 3a1fA1 THR 138 HA 0.04 0.01 0.37 -0.75 4.39 4.05 3a1fA1 THR 138 HB 0.02 0.07 0.15 -0.04 4.32 4.52 3a1fA1 THR 138 HG23 0.03 -0.01 -0.17 -0.04 1.22 1.03 3a1fA1 ILE 139 H 0.00 0.56 -0.10 -0.55 8.25 8.17 3a1fA1 ILE 139 HA -0.04 0.03 0.32 -0.75 4.18 3.74 3a1fA1 ILE 139 HB 0.04 0.04 0.04 -0.04 1.89 1.97 3a1fA1 ILE 139 HG12 -1.00 -0.00 -0.05 -0.04 1.49 0.40 3a1fA1 ILE 139 HG13 -0.21 0.05 0.02 -0.04 1.21 1.04 3a1fA1 ILE 139 HG23 -0.06 0.00 -0.23 -0.04 0.93 0.60 3a1fA1 ILE 139 HD13 -0.25 -0.04 -0.14 -0.04 0.88 0.41 3a1fA1 ALA 140 H 0.25 0.62 -0.25 -0.55 8.40 8.47 3a1fA1 ALA 140 HA 0.15 0.02 0.32 -0.75 4.34 4.08 3a1fA1 ALA 140 HB3 0.32 0.00 0.10 -0.04 1.41 1.80 3a1fA1 SER 141 H 0.09 0.64 -0.10 -0.55 8.46 8.54 3a1fA1 SER 141 HA 0.03 -0.02 0.31 -0.75 4.49 4.06 3a1fA1 SER 141 HB2 0.02 -0.10 0.08 -0.04 3.95 3.91 3a1fA1 SER 141 HB3 0.04 -0.04 0.10 -0.04 3.93 4.00 3a1fA1 GLN 142 H 0.03 0.34 -0.57 -0.55 8.47 7.73 3a1fA1 GLN 142 HA -0.12 0.04 0.66 -0.75 4.36 4.19 3a1fA1 GLN 142 HB2 -0.04 0.10 0.06 -0.04 2.15 2.23 3a1fA1 GLN 142 HB3 -0.29 -0.06 0.07 -0.04 2.02 1.70 3a1fA1 GLN 142 HG2 -0.02 -0.08 -0.03 -0.04 2.40 2.23 3a1fA1 GLN 142 HG3 0.00 0.13 -0.04 -0.04 2.39 2.45 3a1fA1 GLN 142 HE21 0.09 -0.07 -0.09 -0.04 6.97 6.86 3a1fA1 GLN 142 HE22 0.04 -0.04 -0.07 -0.04 7.69 7.58 3a1fA1 HIS 143 H 0.04 0.42 -0.32 -0.55 8.41 8.01 3a1fA1 HIS 143 HA 0.03 0.17 0.84 -0.75 4.63 4.92 3a1fA1 HIS 143 HB2 -0.00 -0.02 0.07 -0.04 3.26 3.26 3a1fA1 HIS 143 HB3 0.03 -0.05 0.03 -0.04 3.20 3.16 3a1fA1 HIS 143 HD2 0.08 0.16 -0.08 -0.04 6.97 7.09 3a1fA1 HIS 143 HE1 0.12 -0.01 -0.07 -0.04 7.75 7.75 3a1fA1 PRO 144 HA 0.00 0.05 0.46 -0.51 4.44 4.45 3a1fA1 PRO 144 HB2 0.01 -0.03 0.04 -0.04 2.28 2.26 3a1fA1 PRO 144 HB3 0.01 -0.03 0.09 -0.04 2.02 2.05 3a1fA1 PRO 144 HG2 0.02 0.01 -0.01 -0.04 2.03 2.00 3a1fA1 PRO 144 HG3 0.00 -0.03 0.01 -0.04 2.03 1.97 3a1fA1 PRO 144 HD2 -0.01 0.15 -0.08 -0.04 3.68 3.69 3a1fA1 PRO 144 HD3 -0.01 0.21 -0.17 -0.04 3.65 3.63 3a1fA1 ASN 145 H -0.02 0.56 -0.02 -0.55 8.53 8.50 3a1fA1 ASN 145 HA -0.00 0.21 0.25 -0.75 4.76 4.46 3a1fA1 ASN 145 HB2 0.02 -0.11 0.03 -0.04 2.88 2.78 3a1fA1 ASN 145 HB3 0.03 0.09 0.04 -0.04 2.79 2.90 3a1fA1 ASN 145 HD21 0.03 -0.08 0.07 -0.04 7.03 7.01 3a1fA1 ASN 145 HD22 0.03 -0.05 0.06 -0.04 7.74 7.74 3a1fA1 THR 146 H -0.03 0.17 0.00 -0.55 8.28 7.88 3a1fA1 THR 146 HA 0.05 0.13 0.92 -0.75 4.39 4.74 3a1fA1 THR 146 HB 0.03 0.18 -0.02 -0.04 4.32 4.47 3a1fA1 THR 146 HG23 0.01 -0.05 -0.20 -0.04 1.22 0.94 3a1fA1 ARG 147 H 0.08 0.18 0.16 -0.55 8.46 8.33 3a1fA1 ARG 147 HA 0.12 0.12 0.88 -0.75 4.34 4.71 3a1fA1 ARG 147 HB2 0.12 0.01 0.09 -0.04 1.90 2.09 3a1fA1 ARG 147 HB3 0.15 -0.03 0.25 -0.04 1.80 2.14 3a1fA1 ARG 147 HG2 0.34 -0.02 -0.09 -0.04 1.67 1.86 3a1fA1 ARG 147 HG3 0.17 0.02 0.01 -0.04 1.67 1.83 3a1fA1 ARG 147 HD2 0.02 0.00 -0.02 -0.04 3.22 3.18 3a1fA1 ARG 147 HD3 0.04 0.02 0.01 -0.04 3.22 3.25 3a1fA1 ILE 148 H -0.09 0.91 0.39 -0.55 8.25 8.91 3a1fA1 ILE 148 HA -0.02 0.27 0.97 -0.75 4.18 4.65 3a1fA1 ILE 148 HB -0.45 -0.04 0.07 -0.04 1.89 1.43 3a1fA1 ILE 148 HG12 -0.14 0.01 -0.20 -0.04 1.49 1.12 3a1fA1 ILE 148 HG13 -0.23 0.02 -0.29 -0.04 1.21 0.67 3a1fA1 ILE 148 HG23 0.02 -0.03 -0.40 -0.04 0.93 0.48 3a1fA1 ILE 148 HD13 -0.43 0.00 -0.19 -0.04 0.88 0.22 3a1fA1 GLY 149 H -0.25 0.57 0.39 -0.55 8.43 8.59 3a1fA1 GLY 149 HA2 -0.87 0.17 0.76 -0.51 4.01 3.56 3a1fA1 GLY 149 HA3 -1.23 0.04 0.37 -0.51 4.01 2.68 3a1fA1 VAL 150 H -0.47 0.64 0.25 -0.55 8.24 8.10 3a1fA1 VAL 150 HA -0.08 0.21 1.03 -0.75 4.13 4.53 3a1fA1 VAL 150 HB -0.20 -0.10 -0.08 -0.04 2.12 1.71 3a1fA1 VAL 150 HG13 -0.19 -0.01 -0.15 -0.04 0.97 0.58 3a1fA1 VAL 150 HG23 0.16 0.03 -0.24 -0.04 0.95 0.86 3a1fA1 PHE 151 H 0.07 0.79 0.43 -0.55 8.34 9.08 3a1fA1 PHE 151 HA -0.37 0.24 1.06 -0.75 4.62 4.79 3a1fA1 PHE 151 HB2 0.18 -0.05 0.05 -0.04 3.15 3.28 3a1fA1 PHE 151 HB3 0.25 -0.04 0.03 -0.04 3.06 3.25 3a1fA1 PHE 151 HD2 0.02 0.02 -0.20 -0.04 7.28 7.08 3a1fA1 PHE 151 HE2 -0.02 0.02 -0.16 -0.04 7.38 7.18 3a1fA1 PHE 151 HZ 0.27 0.15 -0.42 -0.04 7.32 7.29 3a1fA1 LEU 152 H 0.16 0.29 0.23 -0.55 8.37 8.51 3a1fA1 LEU 152 HA 0.20 0.36 0.98 -0.75 4.35 5.13 3a1fA1 LEU 152 HB2 -0.02 0.07 -0.22 -0.04 1.64 1.43 3a1fA1 LEU 152 HB3 0.20 -0.01 -0.06 -0.04 1.64 1.73 3a1fA1 LEU 152 HG 0.18 -0.08 -0.41 -0.04 1.64 1.29 3a1fA1 LEU 152 HD13 0.04 0.01 -0.17 -0.04 0.93 0.77 3a1fA1 LEU 152 HD23 0.15 0.00 -0.30 -0.04 0.89 0.71 3a1fA1 CYS 153 H 0.25 0.57 0.21 -0.55 8.50 8.98 3a1fA1 CYS 153 HA 0.24 0.11 0.77 -0.75 4.58 4.95 3a1fA1 CYS 153 HB2 -0.50 0.02 0.04 -0.04 2.97 2.49 3a1fA1 CYS 153 HB3 0.00 0.20 0.37 -0.04 2.97 3.49 3a1fA1 GLY 154 H 0.13 0.39 0.13 -0.55 8.43 8.54 3a1fA1 GLY 154 HA2 0.06 0.06 0.41 -0.51 4.01 4.03 3a1fA1 GLY 154 HA3 0.07 0.04 0.48 -0.51 4.01 4.09 3a1fA1 PRO 155 HA 0.04 0.07 0.45 -0.51 4.44 4.49 3a1fA1 PRO 155 HB2 0.04 -0.11 0.11 -0.04 2.28 2.27 3a1fA1 PRO 155 HB3 0.03 0.07 0.14 -0.04 2.02 2.22 3a1fA1 PRO 155 HG2 0.05 0.08 0.09 -0.04 2.03 2.22 3a1fA1 PRO 155 HG3 0.05 0.09 0.12 -0.04 2.03 2.24 3a1fA1 PRO 155 HD2 0.06 0.12 0.19 -0.04 3.68 4.00 3a1fA1 PRO 155 HD3 0.06 0.15 0.22 -0.04 3.65 4.04 3a1fA1 GLU 156 H 0.02 0.19 0.21 -0.55 8.60 8.47 3a1fA1 GLU 156 HA 0.01 0.15 0.42 -0.75 4.29 4.11 3a1fA1 ALA 157 H 0.01 0.04 -0.29 -0.55 8.40 7.61 3a1fA1 ALA 157 HA -0.03 0.14 0.48 -0.75 4.34 4.18 3a1fA1 ALA 157 HB3 0.00 0.02 0.05 -0.04 1.41 1.44 3a1fA1 LEU 158 H 0.00 0.13 -0.14 -0.55 8.37 7.81 3a1fA1 LEU 158 HA -0.06 0.03 0.32 -0.75 4.35 3.88 3a1fA1 LEU 158 HB2 0.03 -0.05 0.06 -0.04 1.64 1.64 3a1fA1 LEU 158 HB3 0.01 0.17 -0.05 -0.04 1.64 1.73 3a1fA1 LEU 158 HG -0.12 0.04 -0.18 -0.04 1.64 1.34 3a1fA1 LEU 158 HD13 -0.07 -0.01 -0.01 -0.04 0.93 0.81 3a1fA1 LEU 158 HD23 0.08 -0.00 -0.09 -0.04 0.89 0.83 3a1fA1 ALA 159 H -0.02 0.23 -0.64 -0.55 8.40 7.42 3a1fA1 ALA 159 HA 0.03 0.03 0.30 -0.75 4.34 3.95 3a1fA1 ALA 159 HB3 -0.07 0.08 0.04 -0.04 1.41 1.42 3a1fA1 GLU 160 H -0.10 0.36 -0.13 -0.55 8.60 8.18 3a1fA1 GLU 160 HA -0.17 0.03 0.41 -0.75 4.29 3.81 3a1fA1 THR 161 H -0.12 0.42 -0.09 -0.55 8.28 7.93 3a1fA1 THR 161 HA -0.15 0.01 0.35 -0.75 4.39 3.85 3a1fA1 THR 161 HB -0.24 0.09 0.12 -0.04 4.32 4.25 3a1fA1 THR 161 HG23 -0.15 -0.01 -0.13 -0.04 1.22 0.89 3a1fA1 LEU 162 H -0.25 0.62 -0.13 -0.55 8.37 8.07 3a1fA1 LEU 162 HA -0.34 -0.02 0.31 -0.75 4.35 3.55 3a1fA1 LEU 162 HB2 0.19 0.08 0.05 -0.04 1.64 1.92 3a1fA1 LEU 162 HB3 0.13 -0.00 -0.07 -0.04 1.64 1.65 3a1fA1 LEU 162 HG -0.43 0.18 0.02 -0.04 1.64 1.36 3a1fA1 LEU 162 HD13 -0.16 -0.02 -0.16 -0.04 0.93 0.55 3a1fA1 LEU 162 HD23 -1.13 -0.02 -0.09 -0.04 0.89 -0.40 3a1fA1 SER 163 H -0.24 0.60 -0.23 -0.55 8.46 8.05 3a1fA1 SER 163 HA -0.15 -0.00 0.40 -0.75 4.49 3.98 3a1fA1 SER 163 HB2 -0.24 0.10 0.22 -0.04 3.95 3.99 3a1fA1 SER 163 HB3 -0.24 -0.05 0.03 -0.04 3.93 3.63 3a1fA1 LYS 164 H -0.19 0.67 0.01 -0.55 8.42 8.35 3a1fA1 LYS 164 HA -0.13 0.00 0.43 -0.75 4.32 3.87 3a1fA1 GLN 165 H -0.35 0.68 -0.06 -0.55 8.47 8.19 3a1fA1 GLN 165 HA -0.43 -0.02 0.34 -0.75 4.36 3.50 3a1fA1 GLN 165 HB2 -1.17 0.09 0.06 -0.04 2.15 1.08 3a1fA1 GLN 165 HB3 -1.78 -0.02 -0.10 -0.04 2.02 0.08 3a1fA1 GLN 165 HG2 -0.32 0.15 0.02 -0.04 2.40 2.20 3a1fA1 GLN 165 HG3 -0.33 -0.13 -0.17 -0.04 2.39 1.71 3a1fA1 GLN 165 HE21 -0.04 -0.03 -0.05 -0.04 6.97 6.81 3a1fA1 GLN 165 HE22 -0.02 -0.04 -0.08 -0.04 7.69 7.51 3a1fA1 SER 166 H -0.39 0.70 -0.15 -0.55 8.46 8.08 3a1fA1 SER 166 HA -0.10 -0.04 0.34 -0.75 4.49 3.94 3a1fA1 SER 166 HB2 0.02 0.07 0.21 -0.04 3.95 4.22 3a1fA1 SER 166 HB3 0.18 0.19 0.01 -0.04 3.93 4.27 3a1fA1 ILE 167 H -0.09 0.48 -0.08 -0.55 8.25 8.01 3a1fA1 ILE 167 HA 0.05 0.04 0.53 -0.75 4.18 4.04 3a1fA1 ILE 167 HB -0.06 0.04 0.22 -0.04 1.89 2.05 3a1fA1 ILE 167 HG12 0.00 -0.03 0.07 -0.04 1.49 1.49 3a1fA1 ILE 167 HG13 -0.03 0.11 0.15 -0.04 1.21 1.40 3a1fA1 ILE 167 HG23 -0.01 -0.02 -0.08 -0.04 0.93 0.79 3a1fA1 ILE 167 HD13 -0.05 -0.04 -0.00 -0.04 0.88 0.75 3a1fA1 SER 168 H -0.11 0.68 0.10 -0.55 8.46 8.58 3a1fA1 SER 168 HA -0.03 -0.00 0.39 -0.75 4.49 4.09 3a1fA1 SER 168 HB2 -0.07 -0.07 0.07 -0.04 3.95 3.84 3a1fA1 SER 168 HB3 -0.08 -0.08 0.12 -0.04 3.93 3.84 3a1fA1 ASN 169 H -0.09 0.43 -0.48 -0.55 8.53 7.85 3a1fA1 ASN 169 HA 0.04 0.12 0.88 -0.75 4.76 5.04 3a1fA1 ASN 169 HB2 -0.26 0.15 0.03 -0.04 2.88 2.75 3a1fA1 ASN 169 HB3 0.14 -0.05 0.03 -0.04 2.79 2.87 3a1fA1 ASN 169 HD21 -0.17 -0.15 -0.05 -0.04 7.03 6.61 3a1fA1 ASN 169 HD22 -0.41 0.34 0.02 -0.04 7.74 7.65 3a1fA1 SER 170 H 0.13 0.43 -0.07 -0.55 8.46 8.40 3a1fA1 SER 170 HA 0.18 0.25 0.79 -0.75 4.49 4.96 3a1fA1 SER 170 HB2 0.15 0.08 0.24 -0.04 3.95 4.38 3a1fA1 SER 170 HB3 0.22 -0.04 0.16 -0.04 3.93 4.24 3a1fA1 GLU 171 H -0.11 0.64 0.34 -0.55 8.60 8.92 3a1fA1 GLU 171 HA 0.03 0.15 0.98 -0.75 4.29 4.69 3a1fA1 GLU 171 HB2 0.01 0.14 -0.03 -0.04 2.09 2.17 3a1fA1 GLU 171 HB3 -0.07 -0.13 0.25 -0.04 1.99 2.00 3a1fA1 GLU 171 HG2 -0.01 0.05 0.01 -0.04 2.34 2.36 3a1fA1 GLU 171 HG3 -0.01 -0.38 -0.09 -0.04 2.34 1.81 3a1fA1 SER 172 H 0.04 0.15 0.15 -0.55 8.46 8.26 3a1fA1 SER 172 HA 0.16 0.17 0.53 -0.75 4.49 4.59 3a1fA1 SER 172 HB2 0.04 -0.04 0.06 -0.04 3.95 3.98 3a1fA1 SER 172 HB3 0.06 0.00 0.11 -0.04 3.93 4.06 3a1fA1 GLY 173 H 0.01 -0.06 -0.29 -0.55 8.43 7.54 3a1fA1 GLY 173 HA2 0.02 0.12 0.44 -0.51 4.01 4.08 3a1fA1 GLY 173 HA3 0.01 -0.02 0.28 -0.51 4.01 3.77 3a1fA1 PRO 174 HA 0.03 0.15 0.42 -0.51 4.44 4.53 3a1fA1 PRO 174 HB2 0.02 0.06 0.02 -0.04 2.28 2.34 3a1fA1 PRO 174 HB3 0.02 0.03 0.14 -0.04 2.02 2.17 3a1fA1 PRO 174 HG2 0.01 -0.01 0.08 -0.04 2.03 2.07 3a1fA1 PRO 174 HG3 0.01 0.05 0.09 -0.04 2.03 2.14 3a1fA1 PRO 174 HD2 0.01 0.03 0.23 -0.04 3.68 3.92 3a1fA1 PRO 174 HD3 0.02 0.17 0.22 -0.04 3.65 4.02 3a1fA1 ARG 175 H 0.00 0.01 -0.27 -0.55 8.46 7.65 3a1fA1 ARG 175 HA 0.00 0.25 0.79 -0.75 4.34 4.63 3a1fA1 ARG 175 HB2 0.00 -0.06 0.00 -0.04 1.90 1.80 3a1fA1 ARG 175 HB3 0.00 0.03 0.11 -0.04 1.80 1.89 3a1fA1 ARG 175 HG2 0.01 0.09 -0.03 -0.04 1.67 1.69 3a1fA1 ARG 175 HG3 0.01 -0.07 -0.16 -0.04 1.67 1.40 3a1fA1 ARG 175 HD2 0.01 0.03 -0.01 -0.04 3.22 3.21 3a1fA1 ARG 175 HD3 0.01 0.00 -0.03 -0.04 3.22 3.16 3a1fA1 GLY 176 H -0.03 0.28 -0.55 -0.55 8.43 7.58 3a1fA1 GLY 176 HA2 -0.06 -0.05 0.36 -0.51 4.01 3.75 3a1fA1 GLY 176 HA3 -0.13 0.14 0.25 -0.51 4.01 3.77 3a1fA1 VAL 177 H -0.11 0.09 0.30 -0.55 8.24 7.97 3a1fA1 VAL 177 HA -0.19 0.14 0.96 -0.75 4.13 4.29 3a1fA1 VAL 177 HB -0.04 -0.01 0.16 -0.04 2.12 2.18 3a1fA1 VAL 177 HG13 -0.53 0.01 -0.07 -0.04 0.97 0.33 3a1fA1 VAL 177 HG23 -0.03 0.07 0.04 -0.04 0.95 1.00 3a1fA1 HIS 178 H -0.15 0.73 0.37 -0.55 8.41 8.81 3a1fA1 HIS 178 HA 0.03 0.11 1.04 -0.75 4.63 5.05 3a1fA1 HIS 178 HB2 -0.00 -0.04 0.18 -0.04 3.26 3.36 3a1fA1 HIS 178 HB3 0.04 -0.03 -0.04 -0.04 3.20 3.12 3a1fA1 HIS 178 HD2 0.02 -0.00 -0.19 -0.04 6.97 6.75 3a1fA1 HIS 178 HE1 0.03 -0.06 -0.12 -0.04 7.75 7.56 3a1fA1 PHE 179 H 0.32 0.27 0.10 -0.55 8.34 8.47 3a1fA1 PHE 179 HA 0.06 0.29 0.93 -0.75 4.62 5.15 3a1fA1 PHE 179 HB2 0.14 0.22 0.26 -0.04 3.15 3.73 3a1fA1 PHE 179 HB3 0.21 -0.10 -0.01 -0.04 3.06 3.13 3a1fA1 PHE 179 HD2 0.07 0.03 -0.22 -0.04 7.28 7.13 3a1fA1 PHE 179 HE2 -0.02 0.05 -0.13 -0.04 7.38 7.24 3a1fA1 PHE 179 HZ 0.06 0.08 -0.04 -0.04 7.32 7.37 3a1fA1 ILE 180 H 0.02 0.79 0.21 -0.55 8.25 8.73 3a1fA1 ILE 180 HA 0.10 0.12 0.81 -0.75 4.18 4.45 3a1fA1 ILE 180 HB -0.01 -0.02 0.09 -0.04 1.89 1.91 3a1fA1 ILE 180 HG12 0.14 0.09 -0.20 -0.04 1.49 1.48 3a1fA1 ILE 180 HG13 0.20 0.01 -0.11 -0.04 1.21 1.27 3a1fA1 ILE 180 HG23 0.10 -0.00 -0.18 -0.04 0.93 0.81 3a1fA1 ILE 180 HD13 0.08 0.01 -0.27 -0.04 0.88 0.66 3a1fA1 PHE 181 H 0.16 0.19 0.11 -0.55 8.34 8.25 3a1fA1 PHE 181 HA -0.18 0.15 0.61 -0.75 4.62 4.44 3a1fA1 PHE 181 HB2 -0.06 0.03 0.02 -0.04 3.15 3.09 3a1fA1 PHE 181 HB3 -0.07 -0.03 0.13 -0.04 3.06 3.05 3a1fA1 PHE 181 HD2 -0.10 -0.03 -0.56 -0.04 7.28 6.56 3a1fA1 PHE 181 HE2 -0.07 -0.07 -0.16 -0.04 7.38 7.04 3a1fA1 PHE 181 HZ -0.01 -0.09 -0.07 -0.04 7.32 7.11 3a1fA1 ASN 182 H -0.76 0.74 0.40 -0.55 8.53 8.37 3a1fA1 ASN 182 HA -0.02 0.10 0.88 -0.75 4.76 4.97 3a1fA1 ASN 182 HB2 -1.32 0.01 0.11 -0.04 2.88 1.65 3a1fA1 ASN 182 HB3 -0.09 0.01 -0.08 -0.04 2.79 2.58 3a1fA1 ASN 182 HD21 0.37 0.04 -0.06 -0.04 7.03 7.34 3a1fA1 ASN 182 HD22 0.24 -0.05 -0.05 -0.04 7.74 7.84 3a1fA1 LYS 183 H 0.10 0.16 0.16 -0.55 8.42 8.28 3a1fA1 LYS 183 HA 0.24 0.04 0.53 -0.75 4.32 4.37 3a1fA1 LYS 183 HB2 0.09 0.04 0.10 -0.04 1.87 2.05 3a1fA1 LYS 183 HB3 0.05 0.00 0.10 -0.04 1.79 1.89 3a1fA1 LYS 183 HG2 0.02 -0.00 -0.04 -0.04 1.46 1.39 3a1fA1 LYS 183 HG3 0.02 -0.02 -0.15 -0.04 1.46 1.26 3a1fA1 LYS 183 HD2 0.13 -0.00 0.08 -0.04 1.69 1.86 3a1fA1 LYS 183 HD3 0.04 0.02 0.01 -0.04 1.68 1.71 3a1fA1 LYS 183 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 3a1fA1 LYS 183 HE3 0.02 -0.03 0.01 -0.04 2.99 2.95 3a1fA1 GLU 184 H -0.00 0.24 0.25 -0.55 8.60 8.54 3a1fA1 GLU 184 HA -0.16 0.16 0.76 -0.75 4.29 4.29 3a1fA1 GLU 184 HB2 -0.72 0.01 0.07 -0.04 2.09 1.40 3a1fA1 GLU 184 HB3 -0.87 -0.08 -0.06 -0.04 1.99 0.94 3a1fA1 GLU 184 HG2 0.15 0.16 -0.50 -0.04 2.34 2.11 3a1fA1 GLU 184 HG3 0.24 -0.02 -0.10 -0.04 2.34 2.43 3a1fA1 ASN 185 H -0.22 0.19 0.05 -0.55 8.53 8.00 3a1fA1 ASN 185 HA -0.11 0.14 0.76 -0.75 4.76 4.80 3a1fA1 ASN 185 HB2 -0.07 0.00 0.22 -0.04 2.88 2.99 3a1fA1 ASN 185 HB3 -0.04 0.03 0.12 -0.04 2.79 2.86 3a1fA1 ASN 185 HD21 -0.02 0.05 -0.03 -0.04 7.03 6.99 3a1fA1 ASN 185 HD22 -0.04 -0.00 0.04 -0.04 7.74 7.70 3a1fA1 PHE 186 H -0.15 0.38 -0.01 -0.55 8.34 8.01 3a1fA1 PHE 186 HA -0.02 0.08 0.33 -0.75 4.62 4.26 3a1fA1 PHE 186 HB2 -0.01 0.03 0.12 -0.04 3.15 3.25 3a1fA1 PHE 186 HB3 -0.05 -0.01 0.07 -0.04 3.06 3.03 3a1fA1 PHE 186 HD2 -0.05 -0.01 0.01 -0.04 7.28 7.19 3a1fA1 PHE 186 HE2 -0.07 0.10 -0.12 -0.04 7.38 7.26 3a1fA1 PHE 186 HZ -0.15 0.05 -0.13 -0.04 7.32 7.05