============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. PHE 18 1.000 68.268 74.028 87.681 -99.200 -91.000 TYR 29 0.840 68.150 81.979 93.507 -99.200 -91.000 TRP 32 1.040 61.069 71.638 96.387 -99.200 -91.000 TRP6 32 1.020 59.305 70.168 95.794 -99.200 -91.000 PHE 56 1.000 57.777 51.498 98.911 -99.200 -91.000 PHE 72 1.000 64.960 69.976 76.413 -99.200 -91.000 HIS 90 0.900 72.652 52.498 94.247 -99.200 -91.000 PHE 106 1.000 53.363 39.552 106.999 -99.200 -91.000 TYR 110 0.840 61.732 48.890 98.341 -99.200 -91.000 TYR 122 0.840 57.994 70.774 80.770 -99.200 -91.000 TYR 124 0.840 57.138 76.409 76.061 -99.200 -91.000 HIS 135 0.900 61.108 85.581 84.557 -99.200 -91.000 PHE 136 1.000 60.982 79.589 77.711 -99.200 -91.000 PHE 143 1.000 58.172 59.331 85.402 -99.200 -91.000 TYR 187 0.840 62.554 61.507 86.624 -99.200 -91.000 HIS 192 0.900 59.750 72.723 93.164 -99.200 -91.000 PHE 206 1.000 66.370 79.484 81.488 -99.200 -91.000 PHE 207 1.000 65.997 78.174 74.371 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3a1zA1 LYS 7 HA -0.06 -0.05 0.20 -0.75 4.32 3.65 3a1zA1 LYS 7 HB2 -0.04 -0.05 -0.00 -0.04 1.87 1.74 3a1zA1 LYS 7 HB3 -0.04 0.02 -0.00 -0.04 1.79 1.73 3a1zA1 LYS 7 HG2 -0.02 -0.04 0.01 -0.04 1.46 1.36 3a1zA1 LYS 7 HG3 -0.03 -0.03 0.02 -0.04 1.46 1.38 3a1zA1 LYS 7 HD2 -0.02 -0.04 0.01 -0.04 1.69 1.60 3a1zA1 LYS 7 HD3 -0.04 0.02 0.03 -0.04 1.68 1.65 3a1zA1 LYS 7 HE2 -0.05 0.00 0.06 -0.04 2.99 2.96 3a1zA1 LYS 7 HE3 -0.02 -0.03 0.01 -0.04 2.99 2.91 3a1zA1 PRO 8 HA -0.15 0.16 0.40 -0.51 4.44 4.34 3a1zA1 PRO 8 HB2 -0.03 -0.08 -0.24 -0.04 2.28 1.88 3a1zA1 PRO 8 HB3 -0.05 0.11 -0.38 -0.04 2.02 1.66 3a1zA1 PRO 8 HG2 -0.04 -0.06 -0.01 -0.04 2.03 1.88 3a1zA1 PRO 8 HG3 -0.09 0.17 0.03 -0.04 2.03 2.11 3a1zA1 PRO 8 HD2 -0.05 -0.01 0.12 -0.04 3.68 3.70 3a1zA1 PRO 8 HD3 -0.07 0.09 0.14 -0.04 3.65 3.78 3a1zA1 CYS 9 H -0.25 0.34 -0.04 -0.55 8.50 7.99 3a1zA1 CYS 9 HA -0.07 0.18 0.78 -0.75 4.58 4.71 3a1zA1 CYS 9 HB2 -0.41 0.15 0.04 -0.04 2.97 2.70 3a1zA1 CYS 9 HB3 -0.05 -0.11 0.11 -0.04 2.97 2.88 3a1zA1 LYS 10 H 0.04 0.18 0.16 -0.55 8.42 8.24 3a1zA1 LYS 10 HA 0.14 0.01 0.90 -0.75 4.32 4.62 3a1zA1 LYS 10 HB2 0.06 0.02 0.13 -0.04 1.87 2.04 3a1zA1 LYS 10 HB3 0.04 0.05 0.06 -0.04 1.79 1.89 3a1zA1 LYS 10 HG2 0.04 -0.05 0.13 -0.04 1.46 1.54 3a1zA1 LYS 10 HG3 0.07 0.01 -0.07 -0.04 1.46 1.43 3a1zA1 LYS 10 HD2 0.03 0.02 0.02 -0.04 1.69 1.73 3a1zA1 LYS 10 HD3 0.02 -0.00 0.04 -0.04 1.68 1.70 3a1zA1 LYS 10 HE2 0.02 -0.08 0.04 -0.04 2.99 2.94 3a1zA1 LYS 10 HE3 0.04 0.12 0.07 -0.04 2.99 3.18 3a1zA1 LEU 11 H 0.20 0.08 0.11 -0.55 8.37 8.20 3a1zA1 LEU 11 HA 0.05 0.05 0.34 -0.75 4.35 4.03 3a1zA1 LEU 11 HB2 -0.09 0.03 0.12 -0.04 1.64 1.65 3a1zA1 LEU 11 HB3 -0.00 0.01 0.09 -0.04 1.64 1.69 3a1zA1 LEU 11 HG -0.26 -0.00 0.05 -0.04 1.64 1.39 3a1zA1 LEU 11 HD13 -0.10 0.01 -0.01 -0.04 0.93 0.79 3a1zA1 LEU 11 HD23 -0.03 0.03 -0.17 -0.04 0.89 0.69 3a1zA1 GLY 12 H 0.05 0.12 0.12 -0.55 8.43 8.18 3a1zA1 GLY 12 HA2 0.04 0.00 0.46 -0.51 4.01 4.00 3a1zA1 GLY 12 HA3 0.04 0.17 0.65 -0.51 4.01 4.36 3a1zA1 ASP 13 H 0.07 0.59 -0.20 -0.55 8.40 8.31 3a1zA1 ASP 13 HA 0.02 0.05 0.53 -0.75 4.63 4.47 3a1zA1 ASP 13 HB2 0.02 0.08 0.18 -0.04 2.71 2.95 3a1zA1 ASP 13 HB3 0.02 0.08 0.29 -0.04 2.70 3.05 3a1zA1 MET 14 H 0.03 0.45 0.48 -0.55 8.47 8.89 3a1zA1 MET 14 HA -0.05 0.04 0.39 -0.75 4.52 4.14 3a1zA1 MET 14 HB2 0.05 -0.07 0.18 -0.04 2.15 2.27 3a1zA1 MET 14 HB3 0.12 0.17 0.29 -0.04 2.03 2.58 3a1zA1 MET 14 HG2 0.06 0.09 0.32 -0.04 2.63 3.05 3a1zA1 MET 14 HG3 0.09 -0.03 0.25 -0.04 2.56 2.83 3a1zA1 MET 14 HE3 0.08 0.03 0.23 -0.04 2.10 2.40 3a1zA1 GLN 15 H -0.01 0.04 -0.33 -0.55 8.47 7.62 3a1zA1 GLN 15 HA -0.01 0.12 0.51 -0.75 4.36 4.23 3a1zA1 GLN 15 HB2 0.00 -0.03 0.10 -0.04 2.15 2.17 3a1zA1 GLN 15 HB3 -0.01 0.05 0.01 -0.04 2.02 2.02 3a1zA1 GLN 15 HG2 0.01 0.00 0.06 -0.04 2.40 2.43 3a1zA1 GLN 15 HG3 0.01 0.01 0.02 -0.04 2.39 2.39 3a1zA1 GLN 15 HE21 0.01 0.03 -0.01 -0.04 6.97 6.96 3a1zA1 GLN 15 HE22 0.01 0.00 0.02 -0.04 7.69 7.69 3a1zA1 CYS 16 H -0.04 0.12 -0.04 -0.55 8.50 7.99 3a1zA1 CYS 16 HA -0.05 0.06 0.43 -0.75 4.58 4.26 3a1zA1 CYS 16 HB2 -0.04 -0.07 0.19 -0.04 2.97 3.01 3a1zA1 CYS 16 HB3 -0.07 0.16 0.20 -0.04 2.97 3.22 3a1zA1 LEU 17 H -0.21 0.25 -0.30 -0.55 8.37 7.56 3a1zA1 LEU 17 HA -0.30 0.09 0.35 -0.75 4.35 3.73 3a1zA1 LEU 17 HB2 -0.85 0.14 0.15 -0.04 1.64 1.03 3a1zA1 LEU 17 HB3 -1.38 0.00 -0.04 -0.04 1.64 0.18 3a1zA1 LEU 17 HG -0.47 0.05 -0.04 -0.04 1.64 1.13 3a1zA1 LEU 17 HD13 -0.15 0.07 -0.07 -0.04 0.93 0.73 3a1zA1 LEU 17 HD23 -0.46 -0.02 -0.10 -0.04 0.89 0.28 3a1zA1 SER 18 H -0.20 0.36 0.02 -0.55 8.46 8.09 3a1zA1 SER 18 HA 0.08 -0.01 0.39 -0.75 4.49 4.19 3a1zA1 SER 18 HB2 0.02 0.04 0.11 -0.04 3.95 4.08 3a1zA1 SER 18 HB3 0.08 0.29 0.27 -0.04 3.93 4.53 3a1zA1 SER 19 H -0.05 0.31 -0.55 -0.55 8.46 7.63 3a1zA1 SER 19 HA 0.02 0.02 0.56 -0.75 4.49 4.33 3a1zA1 SER 19 HB2 -0.02 0.09 0.01 -0.04 3.95 3.99 3a1zA1 SER 19 HB3 -0.00 -0.05 0.08 -0.04 3.93 3.91 3a1zA1 ALA 20 H -0.06 0.42 0.11 -0.55 8.40 8.33 3a1zA1 ALA 20 HA 0.01 0.06 0.48 -0.75 4.34 4.13 3a1zA1 ALA 20 HB3 -0.07 0.02 0.13 -0.04 1.41 1.45 3a1zA1 THR 21 H -0.00 0.60 -0.06 -0.55 8.28 8.27 3a1zA1 THR 21 HA 0.15 0.03 0.35 -0.75 4.39 4.17 3a1zA1 THR 21 HB 0.13 0.05 0.07 -0.04 4.32 4.53 3a1zA1 THR 21 HG23 0.18 -0.01 -0.13 -0.04 1.22 1.22 3a1zA1 GLU 22 H 0.08 0.65 0.02 -0.55 8.60 8.80 3a1zA1 GLU 22 HA 0.08 0.03 0.42 -0.75 4.29 4.07 3a1zA1 GLU 22 HB2 0.05 0.01 0.24 -0.04 2.09 2.34 3a1zA1 GLU 22 HB3 0.05 0.03 0.12 -0.04 1.99 2.15 3a1zA1 GLU 22 HG2 0.08 -0.05 0.16 -0.04 2.34 2.49 3a1zA1 GLU 22 HG3 0.07 0.81 0.37 -0.04 2.34 3.55 3a1zA1 GLN 23 H 0.06 0.76 -0.24 -0.55 8.47 8.50 3a1zA1 GLN 23 HA 0.03 -0.08 0.39 -0.75 4.36 3.95 3a1zA1 GLN 23 HB2 0.03 0.04 0.18 -0.04 2.15 2.36 3a1zA1 GLN 23 HB3 0.06 0.13 0.22 -0.04 2.02 2.39 3a1zA1 GLN 23 HG2 0.04 0.01 -0.06 -0.04 2.40 2.35 3a1zA1 GLN 23 HG3 0.02 -0.10 0.09 -0.04 2.39 2.36 3a1zA1 GLN 23 HE21 0.01 -0.04 -0.00 -0.04 6.97 6.89 3a1zA1 GLN 23 HE22 0.01 -0.01 -0.00 -0.04 7.69 7.65 3a1zA1 PHE 24 H 0.20 0.85 0.08 -0.55 8.34 8.92 3a1zA1 PHE 24 HA 0.03 -0.04 0.49 -0.75 4.62 4.35 3a1zA1 PHE 24 HB2 0.04 -0.01 0.07 -0.04 3.15 3.22 3a1zA1 PHE 24 HB3 0.04 0.02 0.17 -0.04 3.06 3.25 3a1zA1 PHE 24 HD2 0.04 0.00 -0.09 -0.04 7.28 7.19 3a1zA1 PHE 24 HE2 0.03 -0.05 -0.21 -0.04 7.38 7.11 3a1zA1 PHE 24 HZ 0.02 0.05 -0.06 -0.04 7.32 7.28 3a1zA1 LEU 25 H 0.13 0.86 -0.08 -0.55 8.37 8.73 3a1zA1 LEU 25 HA -0.21 -0.05 0.22 -0.75 4.35 3.55 3a1zA1 LEU 25 HB2 0.06 0.15 0.19 -0.04 1.64 1.99 3a1zA1 LEU 25 HB3 0.01 -0.03 0.01 -0.04 1.64 1.58 3a1zA1 LEU 25 HG 0.24 0.05 -0.05 -0.04 1.64 1.83 3a1zA1 LEU 25 HD13 0.12 -0.03 -0.13 -0.04 0.93 0.85 3a1zA1 LEU 25 HD23 0.11 -0.03 -0.06 -0.04 0.89 0.87 3a1zA1 GLU 26 H -0.01 0.69 0.07 -0.55 8.60 8.80 3a1zA1 GLU 26 HA -0.03 -0.05 0.60 -0.75 4.29 4.05 3a1zA1 GLU 26 HB2 0.00 0.14 0.16 -0.04 2.09 2.34 3a1zA1 GLU 26 HB3 -0.01 0.04 0.18 -0.04 1.99 2.17 3a1zA1 GLU 26 HG2 -0.01 -0.00 -0.21 -0.04 2.34 2.07 3a1zA1 GLU 26 HG3 -0.02 -0.10 0.01 -0.04 2.34 2.20 3a1zA1 LYS 27 H -0.05 0.67 0.03 -0.55 8.42 8.52 3a1zA1 LYS 27 HA -0.03 -0.05 0.40 -0.75 4.32 3.88 3a1zA1 LYS 27 HB2 -0.07 0.08 0.14 -0.04 1.87 1.98 3a1zA1 LYS 27 HB3 -0.02 -0.09 0.05 -0.04 1.79 1.69 3a1zA1 LYS 27 HG2 -0.00 0.25 0.21 -0.04 1.46 1.88 3a1zA1 LYS 27 HG3 0.02 -0.05 0.00 -0.04 1.46 1.40 3a1zA1 LYS 27 HD2 -0.00 -0.06 0.04 -0.04 1.69 1.63 3a1zA1 LYS 27 HD3 0.01 -0.04 0.02 -0.04 1.68 1.63 3a1zA1 LYS 27 HE2 0.02 0.00 0.01 -0.04 2.99 2.97 3a1zA1 LYS 27 HE3 -0.00 0.03 0.04 -0.04 2.99 3.02 3a1zA1 THR 28 H -0.28 0.62 -0.21 -0.55 8.28 7.87 3a1zA1 THR 28 HA -0.10 0.13 0.53 -0.75 4.39 4.20 3a1zA1 THR 28 HB -0.24 -0.10 -0.01 -0.04 4.32 3.94 3a1zA1 THR 28 HG23 -0.11 -0.02 -0.05 -0.04 1.22 0.99 3a1zA1 SER 29 H -0.12 0.41 -0.32 -0.55 8.46 7.88 3a1zA1 SER 29 HA -0.07 -0.01 0.23 -0.75 4.49 3.89 3a1zA1 SER 29 HB2 -0.04 -0.26 0.04 -0.04 3.95 3.66 3a1zA1 SER 29 HB3 -0.07 0.59 0.29 -0.04 3.93 4.71 3a1zA1 LYS 30 H -0.03 0.20 -0.41 -0.55 8.42 7.62 3a1zA1 LYS 30 HA -0.01 0.18 1.37 -0.75 4.32 5.11 3a1zA1 LYS 30 HB2 -0.01 -0.06 0.24 -0.04 1.87 1.99 3a1zA1 LYS 30 HB3 -0.02 0.06 0.10 -0.04 1.79 1.89 3a1zA1 LYS 30 HG2 -0.02 -0.04 0.05 -0.04 1.46 1.42 3a1zA1 LYS 30 HG3 -0.02 0.11 0.03 -0.04 1.46 1.54 3a1zA1 LYS 30 HD2 -0.01 0.00 -0.02 -0.04 1.69 1.63 3a1zA1 LYS 30 HD3 -0.01 -0.07 0.05 -0.04 1.68 1.61 3a1zA1 LYS 30 HE2 -0.01 0.04 -0.03 -0.04 2.99 2.95 3a1zA1 LYS 30 HE3 -0.01 -0.08 0.01 -0.04 2.99 2.87 3a1zA1 GLY 31 H -0.01 0.88 -0.02 -0.55 8.43 8.74 3a1zA1 GLY 31 HA2 0.08 0.09 -0.26 -0.51 4.01 3.41 3a1zA1 GLY 31 HA3 0.04 0.08 0.69 -0.51 4.01 4.32 3a1zA1 ILE 32 H 0.09 0.39 -0.09 -0.55 8.25 8.09 3a1zA1 ILE 32 HA 0.01 0.06 0.39 -0.75 4.18 3.89 3a1zA1 ILE 32 HB 0.14 -0.06 0.04 -0.04 1.89 1.97 3a1zA1 ILE 32 HG12 0.02 -0.03 0.27 -0.04 1.49 1.71 3a1zA1 ILE 32 HG13 0.03 0.31 -0.30 -0.04 1.21 1.21 3a1zA1 ILE 32 HG23 -0.05 -0.05 0.00 -0.04 0.93 0.79 3a1zA1 ILE 32 HD13 0.12 -0.02 -0.02 -0.04 0.88 0.91 3a1zA1 PRO 33 HA 0.11 0.11 0.38 -0.51 4.44 4.52 3a1zA1 PRO 33 HB2 0.01 0.01 0.10 -0.04 2.28 2.36 3a1zA1 PRO 33 HB3 0.03 0.05 0.11 -0.04 2.02 2.17 3a1zA1 PRO 33 HG2 0.00 0.05 0.10 -0.04 2.03 2.13 3a1zA1 PRO 33 HG3 0.02 0.08 0.11 -0.04 2.03 2.20 3a1zA1 PRO 33 HD2 -0.01 0.11 0.16 -0.04 3.68 3.90 3a1zA1 PRO 33 HD3 0.02 0.19 0.09 -0.04 3.65 3.91 3a1zA1 GLN 34 H -0.07 0.13 -0.22 -0.55 8.47 7.76 3a1zA1 GLN 34 HA 0.01 0.06 0.14 -0.75 4.36 3.81 3a1zA1 GLN 34 HB2 -0.33 0.06 -0.05 -0.04 2.15 1.79 3a1zA1 GLN 34 HB3 -0.08 0.01 0.11 -0.04 2.02 2.02 3a1zA1 GLN 34 HG2 -0.10 0.02 0.02 -0.04 2.40 2.30 3a1zA1 GLN 34 HG3 -0.06 -0.04 0.04 -0.04 2.39 2.29 3a1zA1 GLN 34 HE21 -0.15 0.04 -0.00 -0.04 6.97 6.81 3a1zA1 GLN 34 HE22 -0.17 0.01 -0.00 -0.04 7.69 7.49 3a1zA1 TYR 35 H 0.08 0.36 -0.62 -0.55 8.29 7.56 3a1zA1 TYR 35 HA 0.06 0.21 0.89 -0.75 4.56 4.97 3a1zA1 TYR 35 HB2 0.09 0.01 0.01 -0.04 3.06 3.13 3a1zA1 TYR 35 HB3 0.09 0.04 0.07 -0.04 2.98 3.14 3a1zA1 TYR 35 HD2 0.07 0.09 -0.04 -0.04 7.15 7.23 3a1zA1 TYR 35 HE2 0.05 -0.01 -0.03 -0.04 6.85 6.82 3a1zA1 ASP 36 H 0.17 0.65 -0.06 -0.55 8.40 8.61 3a1zA1 ASP 36 HA 0.26 0.00 0.28 -0.75 4.63 4.42 3a1zA1 ASP 36 HB2 0.17 -0.04 -0.02 -0.04 2.71 2.78 3a1zA1 ASP 36 HB3 0.12 0.16 0.13 -0.04 2.70 3.07 3a1zA1 ILE 37 H 0.22 0.31 -0.28 -0.55 8.25 7.95 3a1zA1 ILE 37 HA 0.17 0.15 0.78 -0.75 4.18 4.52 3a1zA1 ILE 37 HB 0.18 -0.07 -0.02 -0.04 1.89 1.94 3a1zA1 ILE 37 HG12 0.32 0.01 -0.04 -0.04 1.49 1.74 3a1zA1 ILE 37 HG13 0.22 0.15 -0.29 -0.04 1.21 1.25 3a1zA1 ILE 37 HG23 0.05 -0.01 -0.23 -0.04 0.93 0.69 3a1zA1 ILE 37 HD13 0.31 -0.02 -0.08 -0.04 0.88 1.06 3a1zA1 TRP 38 H 0.13 0.15 -0.00 -0.55 7.97 7.70 3a1zA1 TRP 38 HA -0.03 0.05 0.31 -0.75 4.62 4.20 3a1zA1 TRP 38 HB2 -0.10 -0.00 -0.07 -0.04 3.23 3.02 3a1zA1 TRP 38 HB3 -0.10 0.11 -0.07 -0.04 3.23 3.12 3a1zA1 TRP 38 HD1 -0.05 -0.04 -0.39 -0.04 7.22 6.69 3a1zA1 TRP 38 HE1 -0.14 -0.02 -0.06 -0.04 10.20 9.94 3a1zA1 TRP 38 HE3 -0.18 0.02 -0.02 -0.04 7.59 7.37 3a1zA1 TRP 38 HZ2 -0.14 -0.02 -0.02 -0.04 7.44 7.22 3a1zA1 TRP 38 HZ3 -0.10 -0.04 -0.06 -0.04 7.13 6.88 3a1zA1 TRP 38 HH2 -0.07 -0.04 -0.03 -0.04 7.19 7.02 3a1zA1 PRO 39 HA 0.04 0.10 0.14 -0.51 4.44 4.21 3a1zA1 PRO 39 HB2 -0.00 0.07 0.01 -0.04 2.28 2.31 3a1zA1 PRO 39 HB3 0.01 0.21 -0.02 -0.04 2.02 2.17 3a1zA1 PRO 39 HG2 -0.05 -0.04 0.12 -0.04 2.03 2.01 3a1zA1 PRO 39 HG3 -0.01 0.03 0.09 -0.04 2.03 2.09 3a1zA1 PRO 39 HD2 0.04 0.03 0.20 -0.04 3.68 3.90 3a1zA1 PRO 39 HD3 0.08 0.10 0.17 -0.04 3.65 3.96 3a1zA1 ILE 40 H 0.02 0.56 0.27 -0.55 8.25 8.55 3a1zA1 ILE 40 HA 0.03 0.16 0.93 -0.75 4.18 4.55 3a1zA1 ILE 40 HB -0.02 -0.12 0.08 -0.04 1.89 1.80 3a1zA1 ILE 40 HG12 -0.01 0.11 0.05 -0.04 1.49 1.60 3a1zA1 ILE 40 HG13 -0.03 -0.11 -0.26 -0.04 1.21 0.77 3a1zA1 ILE 40 HG23 0.09 0.07 -0.31 -0.04 0.93 0.75 3a1zA1 ILE 40 HD13 -0.03 -0.00 -0.08 -0.04 0.88 0.73 3a1zA1 ASP 41 H -0.01 0.45 -0.05 -0.55 8.40 8.25 3a1zA1 ASP 41 HA -0.01 -0.00 0.46 -0.75 4.63 4.32 3a1zA1 ASP 41 HB2 -0.02 0.03 -0.24 -0.04 2.71 2.45 3a1zA1 ASP 41 HB3 -0.02 0.10 0.13 -0.04 2.70 2.88 3a1zA1 PRO 42 HA -0.01 0.17 0.39 -0.51 4.44 4.48 3a1zA1 PRO 42 HB2 -0.01 0.04 -0.14 -0.04 2.28 2.12 3a1zA1 PRO 42 HB3 -0.01 -0.03 0.01 -0.04 2.02 1.95 3a1zA1 PRO 42 HG2 -0.02 0.05 0.01 -0.04 2.03 2.03 3a1zA1 PRO 42 HG3 -0.01 0.01 0.05 -0.04 2.03 2.03 3a1zA1 PRO 42 HD2 -0.01 0.18 0.41 -0.04 3.68 4.22 3a1zA1 PRO 42 HD3 -0.01 0.03 0.21 -0.04 3.65 3.84 3a1zA1 LEU 43 H -0.02 0.62 0.25 -0.55 8.37 8.68 3a1zA1 LEU 43 HA -0.02 0.26 0.70 -0.75 4.35 4.54 3a1zA1 LEU 43 HB2 -0.02 0.17 0.00 -0.04 1.64 1.75 3a1zA1 LEU 43 HB3 -0.03 -0.09 0.13 -0.04 1.64 1.61 3a1zA1 LEU 43 HG -0.03 -0.04 -0.41 -0.04 1.64 1.12 3a1zA1 LEU 43 HD13 0.02 0.01 0.05 -0.04 0.93 0.97 3a1zA1 LEU 43 HD23 -0.04 -0.01 -0.09 -0.04 0.89 0.71 3a1zA1 VAL 44 H -0.05 0.27 0.10 -0.55 8.24 8.00 3a1zA1 VAL 44 HA -0.03 0.41 1.07 -0.75 4.13 4.82 3a1zA1 VAL 44 HB -0.07 -0.00 0.09 -0.04 2.12 2.09 3a1zA1 VAL 44 HG13 -0.05 -0.02 -0.26 -0.04 0.97 0.60 3a1zA1 VAL 44 HG23 -0.03 0.00 -0.15 -0.04 0.95 0.73 3a1zA1 VAL 45 H -0.03 0.74 0.17 -0.55 8.24 8.57 3a1zA1 VAL 45 HA -0.05 0.16 0.86 -0.75 4.13 4.34 3a1zA1 VAL 45 HB -0.03 -0.08 0.03 -0.04 2.12 2.00 3a1zA1 VAL 45 HG13 -0.01 -0.03 -0.15 -0.04 0.97 0.74 3a1zA1 VAL 45 HG23 -0.03 0.03 -0.21 -0.04 0.95 0.69 3a1zA1 THR 46 H -0.05 0.22 0.09 -0.55 8.28 8.00 3a1zA1 THR 46 HA -0.02 0.03 0.48 -0.75 4.39 4.12 3a1zA1 THR 46 HB -0.04 0.01 0.16 -0.04 4.32 4.41 3a1zA1 THR 46 HG23 -0.02 0.01 -0.07 -0.04 1.22 1.09 3a1zA1 SER 47 H -0.00 0.24 0.04 -0.55 8.46 8.19 3a1zA1 SER 47 HA 0.05 0.16 0.20 -0.75 4.49 4.13 3a1zA1 SER 47 HB2 0.03 0.07 0.17 -0.04 3.95 4.17 3a1zA1 SER 47 HB3 0.01 0.13 0.19 -0.04 3.93 4.22 3a1zA1 LEU 48 H 0.10 0.62 0.26 -0.55 8.37 8.80 3a1zA1 LEU 48 HA 0.06 0.11 0.77 -0.75 4.35 4.53 3a1zA1 LEU 48 HB2 0.05 0.00 -0.32 -0.04 1.64 1.32 3a1zA1 LEU 48 HB3 0.18 -0.06 -0.01 -0.04 1.64 1.70 3a1zA1 LEU 48 HG 0.12 0.04 -0.20 -0.04 1.64 1.56 3a1zA1 LEU 48 HD13 0.05 -0.00 0.08 -0.04 0.93 1.01 3a1zA1 LEU 48 HD23 -0.01 0.00 -0.27 -0.04 0.89 0.57 3a1zA1 ASP 49 H 0.05 0.19 0.18 -0.55 8.40 8.28 3a1zA1 ASP 49 HA 0.00 0.32 1.22 -0.75 4.63 5.42 3a1zA1 ASP 49 HB2 0.02 -0.01 0.08 -0.04 2.71 2.75 3a1zA1 ASP 49 HB3 -0.01 0.01 0.01 -0.04 2.70 2.67 3a1zA1 VAL 50 H -0.04 0.61 0.31 -0.55 8.24 8.57 3a1zA1 VAL 50 HA 0.04 0.20 1.07 -0.75 4.13 4.69 3a1zA1 VAL 50 HB 0.00 -0.08 0.08 -0.04 2.12 2.08 3a1zA1 VAL 50 HG13 0.06 -0.00 -0.31 -0.04 0.97 0.67 3a1zA1 VAL 50 HG23 0.19 -0.00 -0.29 -0.04 0.95 0.80 3a1zA1 ILE 51 H 0.02 0.16 0.13 -0.55 8.25 8.01 3a1zA1 ILE 51 HA -0.00 0.21 0.95 -0.75 4.18 4.58 3a1zA1 ILE 51 HB 0.01 -0.04 0.07 -0.04 1.89 1.90 3a1zA1 ILE 51 HG12 0.00 0.11 0.01 -0.04 1.49 1.57 3a1zA1 ILE 51 HG13 0.00 -0.12 -0.12 -0.04 1.21 0.94 3a1zA1 ILE 51 HG23 0.01 0.06 -0.20 -0.04 0.93 0.76 3a1zA1 ILE 51 HD13 0.01 -0.00 -0.01 -0.04 0.88 0.84 3a1zA1 ALA 52 H -0.00 0.80 0.32 -0.55 8.40 8.97 3a1zA1 ALA 52 HA 0.01 0.05 0.50 -0.75 4.34 4.15 3a1zA1 ALA 52 HB3 0.01 0.05 0.10 -0.04 1.41 1.52 3a1zA1 PRO 53 HA 0.01 0.11 0.45 -0.51 4.44 4.50 3a1zA1 PRO 53 HB2 0.02 -0.04 0.01 -0.04 2.28 2.22 3a1zA1 PRO 53 HB3 0.02 0.04 0.09 -0.04 2.02 2.12 3a1zA1 PRO 53 HG2 0.03 0.12 0.09 -0.04 2.03 2.22 3a1zA1 PRO 53 HG3 0.03 0.07 0.10 -0.04 2.03 2.19 3a1zA1 PRO 53 HD2 0.02 -0.00 0.07 -0.04 3.68 3.73 3a1zA1 PRO 53 HD3 0.03 0.34 0.32 -0.04 3.65 4.29 3a1zA1 SER 54 H 0.01 0.08 -0.30 -0.55 8.46 7.71 3a1zA1 SER 54 HA 0.01 0.19 0.53 -0.75 4.49 4.47 3a1zA1 SER 54 HB2 0.01 0.06 0.14 -0.04 3.95 4.12 3a1zA1 SER 54 HB3 0.01 -0.06 0.06 -0.04 3.93 3.90 3a1zA1 ASP 55 H 0.01 0.44 -0.78 -0.55 8.40 7.53 3a1zA1 ASP 55 HA 0.01 0.02 0.37 -0.75 4.63 4.27 3a1zA1 ASP 55 HB2 0.01 0.38 0.17 -0.04 2.71 3.22 3a1zA1 ASP 55 HB3 0.01 -0.09 -0.05 -0.04 2.70 2.53 3a1zA1 ALA 56 H 0.01 0.18 0.12 -0.55 8.40 8.16 3a1zA1 ALA 56 HA 0.00 0.20 0.30 -0.75 4.34 4.09 3a1zA1 ALA 56 HB3 0.00 0.02 0.10 -0.04 1.41 1.49 3a1zA1 GLY 57 H 0.00 0.04 -0.41 -0.55 8.43 7.51 3a1zA1 GLY 57 HA2 -0.00 0.15 0.60 -0.51 4.01 4.25 3a1zA1 GLY 57 HA3 0.00 -0.03 0.28 -0.51 4.01 3.75 3a1zA1 ILE 58 H 0.00 0.46 -0.21 -0.55 8.25 7.95 3a1zA1 ILE 58 HA 0.00 0.25 1.09 -0.75 4.18 4.76 3a1zA1 ILE 58 HB 0.00 0.10 0.21 -0.04 1.89 2.16 3a1zA1 ILE 58 HG12 0.02 0.01 -0.03 -0.04 1.49 1.45 3a1zA1 ILE 58 HG13 0.01 -0.11 -0.16 -0.04 1.21 0.90 3a1zA1 ILE 58 HG23 0.00 -0.02 -0.18 -0.04 0.93 0.70 3a1zA1 ILE 58 HD13 0.01 0.00 -0.05 -0.04 0.88 0.81 3a1zA1 VAL 59 H -0.02 0.58 0.34 -0.55 8.24 8.60 3a1zA1 VAL 59 HA -0.03 0.27 1.15 -0.75 4.13 4.77 3a1zA1 VAL 59 HB -0.03 -0.05 0.11 -0.04 2.12 2.10 3a1zA1 VAL 59 HG13 -0.03 -0.01 -0.24 -0.04 0.97 0.65 3a1zA1 VAL 59 HG23 -0.01 0.02 -0.20 -0.04 0.95 0.71 3a1zA1 ILE 60 H -0.08 0.89 0.37 -0.55 8.25 8.88 3a1zA1 ILE 60 HA -0.20 0.18 1.03 -0.75 4.18 4.43 3a1zA1 ILE 60 HB -0.23 -0.02 0.14 -0.04 1.89 1.73 3a1zA1 ILE 60 HG12 -0.08 0.02 -0.09 -0.04 1.49 1.30 3a1zA1 ILE 60 HG13 -0.10 0.01 -0.10 -0.04 1.21 0.98 3a1zA1 ILE 60 HG23 -0.86 -0.01 -0.22 -0.04 0.93 -0.20 3a1zA1 ILE 60 HD13 -0.11 -0.01 -0.12 -0.04 0.88 0.60 3a1zA1 ARG 61 H -0.25 0.61 0.33 -0.55 8.46 8.60 3a1zA1 ARG 61 HA -0.11 0.13 0.86 -0.75 4.34 4.47 3a1zA1 ARG 61 HB2 -0.10 0.12 0.20 -0.04 1.90 2.08 3a1zA1 ARG 61 HB3 -0.08 -0.05 0.12 -0.04 1.80 1.74 3a1zA1 ARG 61 HG2 -0.04 0.00 -0.05 -0.04 1.67 1.54 3a1zA1 ARG 61 HG3 -0.04 0.02 -0.01 -0.04 1.67 1.59 3a1zA1 ARG 61 HD2 -0.05 0.03 -0.09 -0.04 3.22 3.06 3a1zA1 ARG 61 HD3 -0.04 -0.01 -0.06 -0.04 3.22 3.08 3a1zA1 PHE 62 H 0.01 0.85 0.38 -0.55 8.34 9.03 3a1zA1 PHE 62 HA -0.07 0.29 1.06 -0.75 4.62 5.16 3a1zA1 PHE 62 HB2 -0.06 -0.02 0.12 -0.04 3.15 3.15 3a1zA1 PHE 62 HB3 -0.06 -0.01 -0.07 -0.04 3.06 2.88 3a1zA1 PHE 62 HD2 -0.15 0.11 -0.14 -0.04 7.28 7.06 3a1zA1 PHE 62 HE2 -0.86 -0.03 -0.17 -0.04 7.38 6.29 3a1zA1 PHE 62 HZ -0.58 -0.03 -0.16 -0.04 7.32 6.51 3a1zA1 LYS 63 H 0.12 0.58 0.20 -0.55 8.42 8.77 3a1zA1 LYS 63 HA 0.05 0.29 0.95 -0.75 4.32 4.86 3a1zA1 LYS 63 HB2 0.03 -0.07 -0.01 -0.04 1.87 1.77 3a1zA1 LYS 63 HB3 0.03 -0.00 -0.02 -0.04 1.79 1.75 3a1zA1 LYS 63 HG2 0.01 0.16 0.18 -0.04 1.46 1.77 3a1zA1 LYS 63 HG3 0.02 0.00 -0.16 -0.04 1.46 1.28 3a1zA1 LYS 63 HD2 0.00 -0.04 -0.09 -0.04 1.69 1.52 3a1zA1 LYS 63 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.60 3a1zA1 LYS 63 HE2 -0.00 0.03 -0.01 -0.04 2.99 2.97 3a1zA1 LYS 63 HE3 -0.00 -0.01 -0.04 -0.04 2.99 2.90 3a1zA1 ASN 64 H 0.02 0.54 0.22 -0.55 8.53 8.76 3a1zA1 ASN 64 HA 0.00 0.06 0.36 -0.75 4.76 4.43 3a1zA1 ASN 64 HB2 0.04 0.12 0.23 -0.04 2.88 3.22 3a1zA1 ASN 64 HB3 0.02 -0.01 0.26 -0.04 2.79 3.01 3a1zA1 ASN 64 HD21 0.01 0.00 -0.05 -0.04 7.03 6.95 3a1zA1 ASN 64 HD22 0.02 -0.02 -0.09 -0.04 7.74 7.62 3a1zA1 LEU 65 H 0.01 0.23 -0.07 -0.55 8.37 8.00 3a1zA1 LEU 65 HA 0.02 0.19 0.63 -0.75 4.35 4.43 3a1zA1 LEU 65 HB2 -0.04 -0.07 0.05 -0.04 1.64 1.54 3a1zA1 LEU 65 HB3 -0.06 0.02 -0.13 -0.04 1.64 1.43 3a1zA1 LEU 65 HG 0.00 -0.04 -0.22 -0.04 1.64 1.34 3a1zA1 LEU 65 HD13 -0.29 -0.01 -0.16 -0.04 0.93 0.43 3a1zA1 LEU 65 HD23 -0.19 0.01 -0.26 -0.04 0.89 0.41 3a1zA1 ASN 66 H 0.01 0.94 0.54 -0.55 8.53 9.49 3a1zA1 ASN 66 HA -0.01 0.23 0.93 -0.75 4.76 5.16 3a1zA1 ASN 66 HB2 0.01 0.08 0.07 -0.04 2.88 2.99 3a1zA1 ASN 66 HB3 0.01 -0.08 0.26 -0.04 2.79 2.95 3a1zA1 ASN 66 HD21 -0.01 -0.02 -0.07 -0.04 7.03 6.89 3a1zA1 ASN 66 HD22 -0.01 0.02 -0.05 -0.04 7.74 7.65 3a1zA1 ILE 67 H -0.01 0.65 0.32 -0.55 8.25 8.65 3a1zA1 ILE 67 HA 0.01 0.35 1.19 -0.75 4.18 4.97 3a1zA1 ILE 67 HB -0.03 0.01 0.12 -0.04 1.89 1.95 3a1zA1 ILE 67 HG12 -0.03 -0.03 -0.15 -0.04 1.49 1.24 3a1zA1 ILE 67 HG13 -0.02 -0.01 -0.53 -0.04 1.21 0.61 3a1zA1 ILE 67 HG23 -0.02 -0.02 -0.16 -0.04 0.93 0.69 3a1zA1 ILE 67 HD13 -0.05 0.04 -0.25 -0.04 0.88 0.58 3a1zA1 THR 68 H 0.04 0.65 0.47 -0.55 8.28 8.89 3a1zA1 THR 68 HA 0.00 0.10 1.01 -0.75 4.39 4.75 3a1zA1 THR 68 HB -0.01 -0.01 0.13 -0.04 4.32 4.40 3a1zA1 THR 68 HG23 -0.00 0.01 -0.11 -0.04 1.22 1.08 3a1zA1 GLY 69 H 0.00 0.12 0.22 -0.55 8.43 8.22 3a1zA1 GLY 69 HA2 0.03 0.02 0.41 -0.51 4.01 3.97 3a1zA1 GLY 69 HA3 0.05 0.48 1.09 -0.51 4.01 5.12 3a1zA1 LEU 70 H -0.01 0.17 -0.04 -0.55 8.37 7.95 3a1zA1 LEU 70 HA -0.01 0.07 0.36 -0.75 4.35 4.02 3a1zA1 LEU 70 HB2 -0.05 0.27 0.10 -0.04 1.64 1.92 3a1zA1 LEU 70 HB3 -0.08 0.05 -0.04 -0.04 1.64 1.53 3a1zA1 LEU 70 HG -0.07 -0.08 -0.13 -0.04 1.64 1.32 3a1zA1 LEU 70 HD13 -0.15 0.04 -0.01 -0.04 0.93 0.77 3a1zA1 LEU 70 HD23 -0.22 -0.02 -0.11 -0.04 0.89 0.50 3a1zA1 LYS 71 H -0.01 -0.02 -0.14 -0.55 8.42 7.70 3a1zA1 LYS 71 HA -0.02 0.17 0.36 -0.75 4.32 4.08 3a1zA1 LYS 71 HB2 -0.01 -0.17 0.04 -0.04 1.87 1.70 3a1zA1 LYS 71 HB3 -0.01 0.04 -0.13 -0.04 1.79 1.66 3a1zA1 LYS 71 HG2 -0.03 0.16 0.11 -0.04 1.46 1.67 3a1zA1 LYS 71 HG3 -0.02 -0.03 0.05 -0.04 1.46 1.42 3a1zA1 LYS 71 HD2 -0.02 0.08 0.01 -0.04 1.69 1.73 3a1zA1 LYS 71 HD3 -0.01 -0.11 0.00 -0.04 1.68 1.52 3a1zA1 LYS 71 HE2 -0.01 0.05 0.01 -0.04 2.99 2.99 3a1zA1 LYS 71 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.95 3a1zA1 ASN 72 H 0.01 0.19 -0.47 -0.55 8.53 7.72 3a1zA1 ASN 72 HA 0.02 0.19 0.39 -0.75 4.76 4.60 3a1zA1 ASN 72 HB2 0.03 0.05 0.05 -0.04 2.88 2.95 3a1zA1 ASN 72 HB3 0.02 -0.03 0.13 -0.04 2.79 2.87 3a1zA1 ASN 72 HD21 -0.00 -0.01 -0.01 -0.04 7.03 6.96 3a1zA1 ASN 72 HD22 0.01 0.02 0.03 -0.04 7.74 7.76 3a1zA1 GLN 73 H 0.04 0.31 -0.28 -0.55 8.47 7.99 3a1zA1 GLN 73 HA 0.07 -0.02 0.49 -0.75 4.36 4.15 3a1zA1 GLN 73 HB2 0.13 0.06 0.04 -0.04 2.15 2.34 3a1zA1 GLN 73 HB3 0.08 -0.11 0.11 -0.04 2.02 2.06 3a1zA1 GLN 73 HG2 0.06 0.21 0.03 -0.04 2.40 2.65 3a1zA1 GLN 73 HG3 0.10 -0.07 -0.30 -0.04 2.39 2.08 3a1zA1 GLN 73 HE21 -0.03 -0.09 -0.08 -0.04 6.97 6.72 3a1zA1 GLN 73 HE22 0.02 0.21 -0.02 -0.04 7.69 7.86 3a1zA1 GLN 74 H 0.07 0.31 0.39 -0.55 8.47 8.69 3a1zA1 GLN 74 HA 0.06 0.21 0.95 -0.75 4.36 4.82 3a1zA1 GLN 74 HB2 0.05 -0.08 0.19 -0.04 2.15 2.27 3a1zA1 GLN 74 HB3 0.05 -0.03 -0.02 -0.04 2.02 1.98 3a1zA1 GLN 74 HG2 0.04 -0.04 0.00 -0.04 2.40 2.36 3a1zA1 GLN 74 HG3 0.04 0.15 -0.06 -0.04 2.39 2.47 3a1zA1 GLN 74 HE21 0.04 -0.12 0.01 -0.04 6.97 6.87 3a1zA1 GLN 74 HE22 0.04 0.46 0.05 -0.04 7.69 8.20 3a1zA1 ILE 75 H 0.08 0.23 0.12 -0.55 8.25 8.13 3a1zA1 ILE 75 HA 0.11 0.26 0.98 -0.75 4.18 4.78 3a1zA1 ILE 75 HB 0.11 0.03 0.34 -0.04 1.89 2.33 3a1zA1 ILE 75 HG12 0.12 0.06 -0.02 -0.04 1.49 1.61 3a1zA1 ILE 75 HG13 0.16 -0.05 -0.00 -0.04 1.21 1.28 3a1zA1 ILE 75 HG23 0.22 -0.03 0.04 -0.04 0.93 1.11 3a1zA1 ILE 75 HD13 0.15 0.02 -0.19 -0.04 0.88 0.83 3a1zA1 SER 76 H 0.06 0.35 -0.12 -0.55 8.46 8.21 3a1zA1 SER 76 HA 0.05 0.09 0.48 -0.75 4.49 4.35 3a1zA1 SER 76 HB2 0.03 -0.02 0.14 -0.04 3.95 4.06 3a1zA1 SER 76 HB3 0.04 -0.03 -0.02 -0.04 3.93 3.88 3a1zA1 ASP 77 H 0.10 0.36 -0.26 -0.55 8.40 8.04 3a1zA1 ASP 77 HA 0.07 -0.03 0.30 -0.75 4.63 4.21 3a1zA1 ASP 77 HB2 0.02 0.39 0.67 -0.04 2.71 3.75 3a1zA1 ASP 77 HB3 0.01 -0.12 0.07 -0.04 2.70 2.61 3a1zA1 PHE 78 H 0.14 0.16 0.08 -0.55 8.34 8.17 3a1zA1 PHE 78 HA -0.02 0.25 0.96 -0.75 4.62 5.07 3a1zA1 PHE 78 HB2 0.01 0.04 -0.16 -0.04 3.15 2.99 3a1zA1 PHE 78 HB3 0.01 0.04 0.23 -0.04 3.06 3.30 3a1zA1 PHE 78 HD2 0.01 -0.03 -0.31 -0.04 7.28 6.90 3a1zA1 PHE 78 HE2 -0.01 -0.01 -0.15 -0.04 7.38 7.17 3a1zA1 PHE 78 HZ -0.06 0.03 -0.12 -0.04 7.32 7.13 3a1zA1 GLN 79 H -0.18 0.76 0.34 -0.55 8.47 8.84 3a1zA1 GLN 79 HA 0.13 0.15 1.12 -0.75 4.36 5.00 3a1zA1 GLN 79 HB2 -0.06 -0.01 0.18 -0.04 2.15 2.22 3a1zA1 GLN 79 HB3 -0.01 0.00 -0.02 -0.04 2.02 1.95 3a1zA1 GLN 79 HG2 0.03 0.03 -0.01 -0.04 2.40 2.40 3a1zA1 GLN 79 HG3 0.03 -0.12 -0.33 -0.04 2.39 1.93 3a1zA1 GLN 79 HE21 -0.02 0.03 -0.06 -0.04 6.97 6.89 3a1zA1 GLN 79 HE22 0.00 -0.06 -0.09 -0.04 7.69 7.50 3a1zA1 MET 80 H 0.14 0.21 0.21 -0.55 8.47 8.48 3a1zA1 MET 80 HA 0.04 0.36 1.16 -0.75 4.52 5.32 3a1zA1 MET 80 HB2 0.33 0.04 -0.05 -0.04 2.15 2.43 3a1zA1 MET 80 HB3 0.17 -0.08 0.16 -0.04 2.03 2.24 3a1zA1 MET 80 HG2 0.10 -0.10 -0.30 -0.04 2.63 2.29 3a1zA1 MET 80 HG3 0.18 0.13 -0.08 -0.04 2.56 2.75 3a1zA1 MET 80 HE3 -0.19 0.01 -0.13 -0.04 2.10 1.74 3a1zA1 ASP 81 H 0.04 0.62 0.26 -0.55 8.40 8.78 3a1zA1 ASP 81 HA 0.03 0.14 0.93 -0.75 4.63 4.97 3a1zA1 ASP 81 HB2 -0.01 0.06 -0.01 -0.04 2.71 2.71 3a1zA1 ASP 81 HB3 -0.02 0.04 0.15 -0.04 2.70 2.84 3a1zA1 THR 82 H 0.03 0.18 0.21 -0.55 8.28 8.15 3a1zA1 THR 82 HA 0.10 0.16 0.15 -0.75 4.39 4.06 3a1zA1 THR 82 HB 0.01 -0.01 0.08 -0.04 4.32 4.37 3a1zA1 THR 82 HG23 0.04 0.02 -0.02 -0.04 1.22 1.22 3a1zA1 LYS 83 H -0.00 0.02 0.03 -0.55 8.42 7.92 3a1zA1 LYS 83 HA -0.01 0.23 0.75 -0.75 4.32 4.53 3a1zA1 LYS 83 HB2 -0.02 0.07 0.07 -0.04 1.87 1.96 3a1zA1 LYS 83 HB3 -0.01 -0.00 0.09 -0.04 1.79 1.83 3a1zA1 LYS 83 HG2 -0.01 -0.09 0.08 -0.04 1.46 1.40 3a1zA1 LYS 83 HG3 -0.02 0.03 -0.05 -0.04 1.46 1.38 3a1zA1 LYS 83 HD2 -0.01 0.04 -0.03 -0.04 1.69 1.65 3a1zA1 LYS 83 HD3 -0.01 0.02 0.01 -0.04 1.68 1.66 3a1zA1 LYS 83 HE2 -0.01 0.03 0.00 -0.04 2.99 2.97 3a1zA1 LYS 83 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.96 3a1zA1 ALA 84 H -0.03 -0.05 -0.12 -0.55 8.40 7.65 3a1zA1 ALA 84 HA -0.06 0.17 0.60 -0.75 4.34 4.29 3a1zA1 ALA 84 HB3 -0.05 -0.01 0.01 -0.04 1.41 1.32 3a1zA1 LYS 85 H -0.07 -0.04 -0.50 -0.55 8.42 7.25 3a1zA1 LYS 85 HA -0.21 0.06 0.39 -0.75 4.32 3.81 3a1zA1 LYS 85 HB2 -1.03 0.15 0.32 -0.04 1.87 1.27 3a1zA1 LYS 85 HB3 -0.44 -0.04 0.08 -0.04 1.79 1.34 3a1zA1 LYS 85 HG2 -0.17 -0.07 -0.03 -0.04 1.46 1.16 3a1zA1 LYS 85 HG3 -0.14 -0.02 -0.75 -0.04 1.46 0.50 3a1zA1 LYS 85 HD2 -0.20 0.58 0.27 -0.04 1.69 2.30 3a1zA1 LYS 85 HD3 -0.20 -0.02 0.13 -0.04 1.68 1.55 3a1zA1 LYS 85 HE2 -0.08 -0.00 -0.03 -0.04 2.99 2.84 3a1zA1 LYS 85 HE3 -0.08 -0.02 0.02 -0.04 2.99 2.87 3a1zA1 THR 86 H -0.03 0.21 0.20 -0.55 8.28 8.11 3a1zA1 THR 86 HA -0.04 0.17 1.00 -0.75 4.39 4.77 3a1zA1 THR 86 HB -0.09 0.05 -0.01 -0.04 4.32 4.23 3a1zA1 THR 86 HG23 -0.08 0.02 -0.30 -0.04 1.22 0.82 3a1zA1 VAL 87 H -0.31 0.99 0.45 -0.55 8.24 8.82 3a1zA1 VAL 87 HA -0.23 0.27 1.14 -0.75 4.13 4.55 3a1zA1 VAL 87 HB -1.33 0.01 0.06 -0.04 2.12 0.82 3a1zA1 VAL 87 HG13 -0.69 -0.00 -0.26 -0.04 0.97 -0.03 3a1zA1 VAL 87 HG23 -0.05 -0.02 -0.19 -0.04 0.95 0.66 3a1zA1 LEU 88 H -0.26 0.55 0.37 -0.55 8.37 8.49 3a1zA1 LEU 88 HA -0.23 0.33 1.12 -0.75 4.35 4.81 3a1zA1 LEU 88 HB2 -0.13 -0.00 0.07 -0.04 1.64 1.54 3a1zA1 LEU 88 HB3 -0.13 -0.09 0.18 -0.04 1.64 1.56 3a1zA1 LEU 88 HG -0.11 -0.03 -0.32 -0.04 1.64 1.14 3a1zA1 LEU 88 HD13 -0.11 0.02 0.01 -0.04 0.93 0.80 3a1zA1 LEU 88 HD23 -0.07 -0.01 -0.06 -0.04 0.89 0.71 3a1zA1 LEU 89 H -0.18 0.50 0.33 -0.55 8.37 8.48 3a1zA1 LEU 89 HA -0.14 0.09 0.47 -0.75 4.35 4.01 3a1zA1 LEU 89 HB2 -0.22 0.11 0.32 -0.04 1.64 1.81 3a1zA1 LEU 89 HB3 -0.48 -0.05 -0.31 -0.04 1.64 0.75 3a1zA1 LEU 89 HG 0.03 0.04 -0.10 -0.04 1.64 1.58 3a1zA1 LEU 89 HD13 -0.07 -0.01 -0.13 -0.04 0.93 0.68 3a1zA1 LEU 89 HD23 0.01 0.00 -0.37 -0.04 0.89 0.49 3a1zA1 LYS 90 H -0.01 0.51 0.20 -0.55 8.42 8.56 3a1zA1 LYS 90 HA -0.05 0.46 1.12 -0.75 4.32 5.08 3a1zA1 LYS 90 HB2 0.00 0.04 -0.09 -0.04 1.87 1.78 3a1zA1 LYS 90 HB3 -0.02 0.03 0.08 -0.04 1.79 1.83 3a1zA1 LYS 90 HG2 -0.06 -0.15 -0.30 -0.04 1.46 0.91 3a1zA1 LYS 90 HG3 -0.03 -0.02 -0.06 -0.04 1.46 1.32 3a1zA1 LYS 90 HD2 -0.04 0.00 -0.04 -0.04 1.69 1.57 3a1zA1 LYS 90 HD3 -0.07 0.08 -0.08 -0.04 1.68 1.57 3a1zA1 LYS 90 HE2 -0.07 -0.03 -0.09 -0.04 2.99 2.76 3a1zA1 LYS 90 HE3 -0.04 -0.04 -0.09 -0.04 2.99 2.78 3a1zA1 THR 91 H -0.02 0.30 0.38 -0.55 8.28 8.39 3a1zA1 THR 91 HA 0.07 0.25 1.09 -0.75 4.39 5.05 3a1zA1 THR 91 HB 0.19 0.01 -0.07 -0.04 4.32 4.41 3a1zA1 THR 91 HG23 0.17 0.07 -0.18 -0.04 1.22 1.24 3a1zA1 LYS 92 H 0.09 0.47 0.38 -0.55 8.42 8.81 3a1zA1 LYS 92 HA 0.08 0.59 0.92 -0.75 4.32 5.15 3a1zA1 LYS 92 HB2 0.06 -0.07 0.09 -0.04 1.87 1.90 3a1zA1 LYS 92 HB3 0.05 0.01 0.05 -0.04 1.79 1.86 3a1zA1 LYS 92 HG2 0.03 0.17 -0.28 -0.04 1.46 1.35 3a1zA1 LYS 92 HG3 0.04 -0.06 -0.20 -0.04 1.46 1.20 3a1zA1 LYS 92 HD2 0.03 -0.02 -0.04 -0.04 1.69 1.62 3a1zA1 LYS 92 HD3 0.03 0.00 -0.06 -0.04 1.68 1.60 3a1zA1 LYS 92 HE2 0.02 0.02 -0.07 -0.04 2.99 2.91 3a1zA1 LYS 92 HE3 0.02 0.00 -0.05 -0.04 2.99 2.92 3a1zA1 ALA 93 H 0.11 0.42 0.32 -0.55 8.40 8.70 3a1zA1 ALA 93 HA 0.08 0.17 0.70 -0.75 4.34 4.54 3a1zA1 ALA 93 HB3 0.12 0.02 -0.11 -0.04 1.41 1.39 3a1zA1 ASP 94 H 0.06 0.24 0.09 -0.55 8.40 8.24 3a1zA1 ASP 94 HA 0.04 0.19 0.96 -0.75 4.63 5.06 3a1zA1 ASP 94 HB2 0.06 -0.02 0.07 -0.04 2.71 2.77 3a1zA1 ASP 94 HB3 0.09 -0.01 0.13 -0.04 2.70 2.87 3a1zA1 LEU 95 H 0.01 0.76 0.28 -0.55 8.37 8.87 3a1zA1 LEU 95 HA 0.06 0.32 1.04 -0.75 4.35 5.02 3a1zA1 LEU 95 HB2 0.00 -0.05 0.03 -0.04 1.64 1.59 3a1zA1 LEU 95 HB3 0.01 0.03 -0.09 -0.04 1.64 1.55 3a1zA1 LEU 95 HG 0.05 -0.08 -0.36 -0.04 1.64 1.22 3a1zA1 LEU 95 HD13 0.06 -0.01 -0.14 -0.04 0.93 0.81 3a1zA1 LEU 95 HD23 0.00 0.02 -0.22 -0.04 0.89 0.65 3a1zA1 HIS 96 H 0.14 0.59 0.37 -0.55 8.41 8.97 3a1zA1 HIS 96 HA -0.02 0.21 1.09 -0.75 4.63 5.15 3a1zA1 HIS 96 HB2 -0.01 -0.05 0.18 -0.04 3.26 3.34 3a1zA1 HIS 96 HB3 -0.02 0.01 0.09 -0.04 3.20 3.24 3a1zA1 HIS 96 HD2 -0.02 -0.01 0.01 -0.04 6.97 6.91 3a1zA1 HIS 96 HE1 -0.00 -0.01 -0.08 -0.04 7.75 7.62 3a1zA1 ILE 97 H -0.05 0.67 0.37 -0.55 8.25 8.69 3a1zA1 ILE 97 HA 0.01 0.31 1.19 -0.75 4.18 4.94 3a1zA1 ILE 97 HB -0.01 -0.03 0.13 -0.04 1.89 1.93 3a1zA1 ILE 97 HG12 -0.02 0.01 -0.14 -0.04 1.49 1.30 3a1zA1 ILE 97 HG13 -0.01 -0.05 -0.55 -0.04 1.21 0.56 3a1zA1 ILE 97 HG23 0.04 -0.02 -0.27 -0.04 0.93 0.64 3a1zA1 ILE 97 HD13 -0.01 -0.01 -0.16 -0.04 0.88 0.66 3a1zA1 VAL 98 H 0.03 0.75 0.43 -0.55 8.24 8.90 3a1zA1 VAL 98 HA 0.06 0.31 1.09 -0.75 4.13 4.83 3a1zA1 VAL 98 HB 0.03 -0.00 0.15 -0.04 2.12 2.25 3a1zA1 VAL 98 HG13 0.04 -0.00 0.05 -0.04 0.97 1.02 3a1zA1 VAL 98 HG23 0.02 -0.02 -0.13 -0.04 0.95 0.78 3a1zA1 GLY 99 H 0.18 0.51 0.39 -0.55 8.43 8.96 3a1zA1 GLY 99 HA2 0.08 0.19 0.36 -0.51 4.01 4.13 3a1zA1 GLY 99 HA3 0.12 0.03 0.39 -0.51 4.01 4.04 3a1zA1 ASP 100 H 0.09 0.60 0.32 -0.55 8.40 8.87 3a1zA1 ASP 100 HA 0.09 0.12 0.88 -0.75 4.63 4.97 3a1zA1 ASP 100 HB2 0.06 0.05 0.23 -0.04 2.71 3.00 3a1zA1 ASP 100 HB3 0.04 -0.00 0.10 -0.04 2.70 2.80 3a1zA1 ILE 101 H 0.06 0.64 0.44 -0.55 8.25 8.83 3a1zA1 ILE 101 HA -0.12 0.34 1.02 -0.75 4.18 4.67 3a1zA1 ILE 101 HB 0.06 0.04 -0.24 -0.04 1.89 1.70 3a1zA1 ILE 101 HG12 -0.12 -0.07 -0.35 -0.04 1.49 0.90 3a1zA1 ILE 101 HG13 -0.47 0.05 -0.09 -0.04 1.21 0.66 3a1zA1 ILE 101 HG23 0.10 -0.01 -0.28 -0.04 0.93 0.70 3a1zA1 ILE 101 HD13 -0.19 -0.01 -0.17 -0.04 0.88 0.47 3a1zA1 VAL 102 H -0.18 0.59 0.29 -0.55 8.24 8.39 3a1zA1 VAL 102 HA -0.01 0.30 0.96 -0.75 4.13 4.63 3a1zA1 VAL 102 HB -0.07 -0.03 0.20 -0.04 2.12 2.18 3a1zA1 VAL 102 HG13 -0.03 -0.00 -0.20 -0.04 0.97 0.69 3a1zA1 VAL 102 HG23 -0.02 -0.00 -0.12 -0.04 0.95 0.76 3a1zA1 ILE 103 H 0.04 0.67 0.26 -0.55 8.25 8.67 3a1zA1 ILE 103 HA -0.06 0.13 0.86 -0.75 4.18 4.36 3a1zA1 ILE 103 HB 0.15 -0.04 0.18 -0.04 1.89 2.14 3a1zA1 ILE 103 HG12 -0.04 0.02 -0.09 -0.04 1.49 1.33 3a1zA1 ILE 103 HG13 -0.03 -0.06 -0.18 -0.04 1.21 0.90 3a1zA1 ILE 103 HG23 0.06 0.00 -0.19 -0.04 0.93 0.75 3a1zA1 ILE 103 HD13 0.01 -0.00 -0.11 -0.04 0.88 0.74 3a1zA1 GLU 104 H -0.03 0.63 0.30 -0.55 8.60 8.96 3a1zA1 GLU 104 HA -0.02 0.14 0.82 -0.75 4.29 4.47 3a1zA1 GLU 104 HB2 -0.04 0.03 -0.01 -0.04 2.09 2.03 3a1zA1 GLU 104 HB3 -0.03 -0.04 0.27 -0.04 1.99 2.15 3a1zA1 GLU 104 HG2 -0.03 -0.03 -0.15 -0.04 2.34 2.08 3a1zA1 GLU 104 HG3 -0.04 0.00 -0.12 -0.04 2.34 2.14 3a1zA1 LEU 105 H -0.00 0.66 0.36 -0.55 8.37 8.84 3a1zA1 LEU 105 HA 0.02 0.14 0.95 -0.75 4.35 4.70 3a1zA1 LEU 105 HB2 0.03 0.06 0.23 -0.04 1.64 1.91 3a1zA1 LEU 105 HB3 0.04 -0.06 0.12 -0.04 1.64 1.70 3a1zA1 LEU 105 HG 0.18 0.06 -0.10 -0.04 1.64 1.73 3a1zA1 LEU 105 HD13 0.20 0.01 -0.06 -0.04 0.93 1.03 3a1zA1 LEU 105 HD23 0.06 -0.00 -0.16 -0.04 0.89 0.75 3a1zA1 THR 106 H -0.01 0.52 0.06 -0.55 8.28 8.30 3a1zA1 THR 106 HA -0.02 0.02 0.25 -0.75 4.39 3.89 3a1zA1 THR 106 HB -0.01 -0.01 -0.01 -0.04 4.32 4.25 3a1zA1 THR 106 HG23 -0.01 -0.01 0.03 -0.04 1.22 1.19 3a1zA1 GLU 107 H 0.00 0.13 -0.20 -0.55 8.60 7.99 3a1zA1 GLU 107 HA -0.00 0.17 0.63 -0.75 4.29 4.33 3a1zA1 GLU 107 HB2 0.01 -0.01 0.02 -0.04 2.09 2.06 3a1zA1 GLU 107 HB3 0.00 0.04 0.11 -0.04 1.99 2.10 3a1zA1 GLU 107 HG2 -0.00 0.06 -0.01 -0.04 2.34 2.35 3a1zA1 GLU 107 HG3 0.00 -0.05 0.03 -0.04 2.34 2.27 3a1zA1 GLN 108 H -0.00 0.34 -0.28 -0.55 8.47 7.98 3a1zA1 GLN 108 HA -0.00 0.20 0.82 -0.75 4.36 4.63 3a1zA1 GLN 108 HB2 0.01 0.04 0.09 -0.04 2.15 2.25 3a1zA1 GLN 108 HB3 0.01 0.01 0.09 -0.04 2.02 2.08 3a1zA1 GLN 108 HG2 0.02 0.06 -0.02 -0.04 2.40 2.41 3a1zA1 GLN 108 HG3 0.02 -0.11 -0.16 -0.04 2.39 2.10 3a1zA1 GLN 108 HE21 0.09 0.01 -0.04 -0.04 6.97 6.99 3a1zA1 GLN 108 HE22 0.04 0.03 -0.01 -0.04 7.69 7.72 3a1zA1 SER 109 H -0.02 0.21 -0.19 -0.55 8.46 7.92 3a1zA1 SER 109 HA -0.03 0.01 0.29 -0.75 4.49 4.01 3a1zA1 SER 109 HB2 -0.03 0.34 -0.13 -0.04 3.95 4.10 3a1zA1 SER 109 HB3 -0.03 -0.07 0.22 -0.04 3.93 4.01 3a1zA1 LYS 110 H -0.05 0.22 -0.24 -0.55 8.42 7.80 3a1zA1 LYS 110 HA -0.12 0.19 0.51 -0.75 4.32 4.14 3a1zA1 LYS 110 HB2 -0.37 -0.02 0.10 -0.04 1.87 1.54 3a1zA1 LYS 110 HB3 -0.15 0.12 0.06 -0.04 1.79 1.78 3a1zA1 LYS 110 HG2 -0.07 0.19 -0.23 -0.04 1.46 1.32 3a1zA1 LYS 110 HG3 -0.10 -0.11 -0.12 -0.04 1.46 1.09 3a1zA1 LYS 110 HD2 -0.34 -0.02 -0.07 -0.04 1.69 1.22 3a1zA1 LYS 110 HD3 -0.10 0.03 -0.03 -0.04 1.68 1.54 3a1zA1 LYS 110 HE2 0.03 0.00 -0.04 -0.04 2.99 2.93 3a1zA1 LYS 110 HE3 0.17 -0.05 -0.07 -0.04 2.99 3.00 3a1zA1 SER 111 H -0.30 0.30 0.21 -0.55 8.46 8.13 3a1zA1 SER 111 HA -0.12 0.26 1.04 -0.75 4.49 4.91 3a1zA1 SER 111 HB2 -0.12 -0.01 -0.05 -0.04 3.95 3.74 3a1zA1 SER 111 HB3 -0.07 0.01 -0.11 -0.04 3.93 3.72 3a1zA1 PHE 112 H 0.09 0.56 0.35 -0.55 8.34 8.78 3a1zA1 PHE 112 HA -0.01 0.19 0.96 -0.75 4.62 5.01 3a1zA1 PHE 112 HB2 -0.01 -0.06 0.10 -0.04 3.15 3.14 3a1zA1 PHE 112 HB3 -0.00 0.00 0.03 -0.04 3.06 3.05 3a1zA1 PHE 112 HD2 -0.01 -0.01 -0.05 -0.04 7.28 7.17 3a1zA1 PHE 112 HE2 -0.00 0.03 -0.11 -0.04 7.38 7.26 3a1zA1 PHE 112 HZ -0.00 0.04 -0.07 -0.04 7.32 7.24 3a1zA1 THR 113 H 0.12 0.21 0.20 -0.55 8.28 8.27 3a1zA1 THR 113 HA 0.05 0.34 1.22 -0.75 4.39 5.24 3a1zA1 THR 113 HB 0.03 -0.03 0.08 -0.04 4.32 4.37 3a1zA1 THR 113 HG23 0.02 0.01 0.01 -0.04 1.22 1.22 3a1zA1 GLY 114 H 0.05 0.70 0.38 -0.55 8.43 9.02 3a1zA1 GLY 114 HA2 0.05 0.05 0.23 -0.51 4.01 3.83 3a1zA1 GLY 114 HA3 0.06 -0.07 0.78 -0.51 4.01 4.27 3a1zA1 LEU 115 H 0.07 0.01 0.34 -0.55 8.37 8.23 3a1zA1 LEU 115 HA 0.12 0.35 1.24 -0.75 4.35 5.31 3a1zA1 LEU 115 HB2 0.05 -0.16 0.14 -0.04 1.64 1.64 3a1zA1 LEU 115 HB3 0.07 0.12 0.07 -0.04 1.64 1.87 3a1zA1 LEU 115 HG 0.05 0.07 -0.01 -0.04 1.64 1.71 3a1zA1 LEU 115 HD13 0.06 0.04 -0.24 -0.04 0.93 0.75 3a1zA1 LEU 115 HD23 0.04 -0.03 -0.01 -0.04 0.89 0.85 3a1zA1 TYR 116 H 0.22 0.63 0.44 -0.55 8.29 9.02 3a1zA1 TYR 116 HA 0.07 0.27 1.02 -0.75 4.56 5.16 3a1zA1 TYR 116 HB2 0.16 -0.05 -0.21 -0.04 3.06 2.92 3a1zA1 TYR 116 HB3 0.20 0.11 -0.06 -0.04 2.98 3.19 3a1zA1 TYR 116 HD2 0.09 -0.04 -0.24 -0.04 7.15 6.92 3a1zA1 TYR 116 HE2 -0.02 -0.02 -0.18 -0.04 6.85 6.59 3a1zA1 THR 117 H -0.55 0.44 0.37 -0.55 8.28 7.99 3a1zA1 THR 117 HA -0.16 0.45 1.08 -0.75 4.39 5.01 3a1zA1 THR 117 HB -0.13 -0.09 0.07 -0.04 4.32 4.13 3a1zA1 THR 117 HG23 -0.07 0.01 -0.13 -0.04 1.22 0.99 3a1zA1 ALA 118 H -0.19 0.55 0.36 -0.55 8.40 8.58 3a1zA1 ALA 118 HA -0.23 0.43 1.07 -0.75 4.34 4.85 3a1zA1 ALA 118 HB3 -0.20 -0.02 -0.06 -0.04 1.41 1.09 3a1zA1 ASP 119 H -0.15 0.69 0.38 -0.55 8.40 8.77 3a1zA1 ASP 119 HA -0.38 0.37 1.03 -0.75 4.63 4.89 3a1zA1 ASP 119 HB2 -0.34 -0.02 0.09 -0.04 2.71 2.39 3a1zA1 ASP 119 HB3 -0.18 -0.05 0.23 -0.04 2.70 2.65 3a1zA1 THR 120 H -0.14 0.55 0.28 -0.55 8.28 8.43 3a1zA1 THR 120 HA -0.04 0.10 0.82 -0.75 4.39 4.51 3a1zA1 THR 120 HB -0.02 0.01 -0.14 -0.04 4.32 4.13 3a1zA1 THR 120 HG23 -0.01 -0.02 -0.17 -0.04 1.22 0.97 3a1zA1 ASN 121 H 0.00 0.21 0.12 -0.55 8.53 8.32 3a1zA1 ASN 121 HA 0.03 0.37 1.18 -0.75 4.76 5.59 3a1zA1 ASN 121 HB2 0.02 -0.06 0.09 -0.04 2.88 2.89 3a1zA1 ASN 121 HB3 0.03 0.03 -0.05 -0.04 2.79 2.76 3a1zA1 ASN 121 HD21 0.03 -0.00 -0.05 -0.04 7.03 6.97 3a1zA1 ASN 121 HD22 0.04 0.03 -0.11 -0.04 7.74 7.66 3a1zA1 VAL 122 H 0.07 0.58 0.35 -0.55 8.24 8.69 3a1zA1 VAL 122 HA 0.06 0.27 0.77 -0.75 4.13 4.47 3a1zA1 VAL 122 HB 0.14 -0.04 0.06 -0.04 2.12 2.25 3a1zA1 VAL 122 HG13 0.18 -0.01 -0.20 -0.04 0.97 0.91 3a1zA1 VAL 122 HG23 0.08 0.00 -0.24 -0.04 0.95 0.75 3a1zA1 ILE 123 H 0.04 0.67 0.42 -0.55 8.25 8.82 3a1zA1 ILE 123 HA 0.03 0.47 1.23 -0.75 4.18 5.16 3a1zA1 ILE 123 HB 0.00 -0.09 0.15 -0.04 1.89 1.92 3a1zA1 ILE 123 HG12 0.03 0.08 0.03 -0.04 1.49 1.59 3a1zA1 ILE 123 HG13 0.03 -0.08 -0.56 -0.04 1.21 0.56 3a1zA1 ILE 123 HG23 -0.02 0.01 -0.03 -0.04 0.93 0.85 3a1zA1 ILE 123 HD13 0.01 -0.02 -0.08 -0.04 0.88 0.75 3a1zA1 GLY 124 H -0.04 0.44 0.38 -0.55 8.43 8.67 3a1zA1 GLY 124 HA2 -0.24 0.04 1.15 -0.51 4.01 4.45 3a1zA1 GLY 124 HA3 -0.11 0.03 0.30 -0.51 4.01 3.72 3a1zA1 ALA 125 H -0.50 0.47 0.39 -0.55 8.40 8.21 3a1zA1 ALA 125 HA -0.11 0.44 1.11 -0.75 4.34 5.03 3a1zA1 ALA 125 HB3 -0.15 -0.02 -0.01 -0.04 1.41 1.18 3a1zA1 VAL 126 H -0.06 0.59 0.41 -0.55 8.24 8.63 3a1zA1 VAL 126 HA 0.11 0.33 1.02 -0.75 4.13 4.84 3a1zA1 VAL 126 HB 0.04 -0.01 0.14 -0.04 2.12 2.25 3a1zA1 VAL 126 HG13 0.21 -0.00 -0.20 -0.04 0.97 0.94 3a1zA1 VAL 126 HG23 0.19 -0.01 -0.13 -0.04 0.95 0.96 3a1zA1 ARG 127 H 0.04 0.51 0.39 -0.55 8.46 8.85 3a1zA1 ARG 127 HA -0.22 0.50 1.03 -0.75 4.34 4.89 3a1zA1 ARG 127 HB2 -0.03 -0.07 0.12 -0.04 1.90 1.88 3a1zA1 ARG 127 HB3 -0.09 0.01 0.08 -0.04 1.80 1.76 3a1zA1 ARG 127 HG2 -0.11 0.01 0.06 -0.04 1.67 1.58 3a1zA1 ARG 127 HG3 -0.09 -0.09 -0.46 -0.04 1.67 1.00 3a1zA1 ARG 127 HD2 -0.06 -0.02 -0.09 -0.04 3.22 3.01 3a1zA1 ARG 127 HD3 -0.06 0.01 -0.05 -0.04 3.22 3.08 3a1zA1 TYR 128 H -0.48 0.50 0.38 -0.55 8.29 8.14 3a1zA1 TYR 128 HA 0.00 0.12 0.47 -0.75 4.56 4.40 3a1zA1 TYR 128 HB2 0.02 0.18 0.08 -0.04 3.06 3.30 3a1zA1 TYR 128 HB3 0.01 0.03 -0.00 -0.04 2.98 2.97 3a1zA1 TYR 128 HD2 0.04 0.07 -0.40 -0.04 7.15 6.82 3a1zA1 TYR 128 HE2 -0.04 -0.02 -0.18 -0.04 6.85 6.56 3a1zA1 GLY 129 H 0.14 0.19 0.18 -0.55 8.43 8.39 3a1zA1 GLY 129 HA2 0.03 0.12 1.15 -0.51 4.01 4.80 3a1zA1 GLY 129 HA3 0.01 0.09 0.50 -0.51 4.01 4.10 3a1zA1 TYR 130 H -0.31 0.67 0.35 -0.55 8.29 8.45 3a1zA1 TYR 130 HA 0.09 0.19 0.81 -0.75 4.56 4.90 3a1zA1 TYR 130 HB2 0.19 0.04 0.02 -0.04 3.06 3.28 3a1zA1 TYR 130 HB3 0.20 -0.03 -0.30 -0.04 2.98 2.81 3a1zA1 TYR 130 HD2 0.19 0.00 -0.48 -0.04 7.15 6.82 3a1zA1 TYR 130 HE2 0.13 -0.01 -0.21 -0.04 6.85 6.72 3a1zA1 ASN 131 H 0.25 0.44 0.31 -0.55 8.53 8.98 3a1zA1 ASN 131 HA 0.13 0.15 0.71 -0.75 4.76 4.99 3a1zA1 ASN 131 HB2 0.04 0.04 0.15 -0.04 2.88 3.07 3a1zA1 ASN 131 HB3 0.02 0.05 0.01 -0.04 2.79 2.83 3a1zA1 ASN 131 HD21 0.04 -0.03 -0.15 -0.04 7.03 6.85 3a1zA1 ASN 131 HD22 0.04 0.18 -0.29 -0.04 7.74 7.63 3a1zA1 LEU 132 H 0.05 0.14 0.21 -0.55 8.37 8.23 3a1zA1 LEU 132 HA -0.05 0.38 1.02 -0.75 4.35 4.95 3a1zA1 LEU 132 HB2 -0.02 -0.03 0.13 -0.04 1.64 1.67 3a1zA1 LEU 132 HB3 -0.07 -0.01 0.00 -0.04 1.64 1.52 3a1zA1 LEU 132 HG -0.39 0.06 -0.11 -0.04 1.64 1.17 3a1zA1 LEU 132 HD13 0.09 -0.02 -0.36 -0.04 0.93 0.60 3a1zA1 LEU 132 HD23 -0.13 -0.01 -0.05 -0.04 0.89 0.65 3a1zA1 LYS 133 H 0.00 0.52 0.35 -0.55 8.42 8.74 3a1zA1 LYS 133 HA 0.01 0.07 0.64 -0.75 4.32 4.29 3a1zA1 LYS 133 HB2 0.03 0.03 -0.40 -0.04 1.87 1.48 3a1zA1 LYS 133 HB3 0.03 0.05 -0.13 -0.04 1.79 1.70 3a1zA1 LYS 133 HG2 0.01 -0.18 0.14 -0.04 1.46 1.39 3a1zA1 LYS 133 HG3 0.01 -0.00 0.03 -0.04 1.46 1.45 3a1zA1 LYS 133 HD2 0.00 -0.03 -0.04 -0.04 1.69 1.58 3a1zA1 LYS 133 HD3 0.00 0.01 -0.11 -0.04 1.68 1.54 3a1zA1 LYS 133 HE2 -0.01 -0.01 -0.23 -0.04 2.99 2.69 3a1zA1 LYS 133 HE3 0.00 0.05 0.03 -0.04 2.99 3.03 3a1zA1 ASN 134 H 0.02 0.16 0.14 -0.55 8.53 8.29 3a1zA1 ASN 134 HA 0.07 0.32 0.88 -0.75 4.76 5.29 3a1zA1 ASN 134 HB2 0.02 -0.01 0.09 -0.04 2.88 2.93 3a1zA1 ASN 134 HB3 0.02 0.03 -0.02 -0.04 2.79 2.78 3a1zA1 ASN 134 HD21 0.00 0.00 -0.09 -0.04 7.03 6.90 3a1zA1 ASN 134 HD22 0.01 0.02 -0.05 -0.04 7.74 7.67 3a1zA1 ASP 135 H 0.15 0.87 0.37 -0.55 8.40 9.24 3a1zA1 ASP 135 HA 0.01 0.17 0.60 -0.75 4.63 4.65 3a1zA1 ASP 135 HB2 0.08 -0.71 0.26 -0.04 2.71 2.30 3a1zA1 ASP 135 HB3 0.05 -0.64 0.04 -0.04 2.70 2.12 3a1zA1 ASP 136 H 0.01 0.22 0.17 -0.55 8.40 8.25 3a1zA1 ASP 136 HA 0.01 0.17 0.61 -0.75 4.63 4.66 3a1zA1 ASP 136 HB2 0.01 -0.01 0.13 -0.04 2.71 2.80 3a1zA1 ASP 136 HB3 0.01 0.03 0.07 -0.04 2.70 2.77 3a1zA1 ASN 137 H 0.03 -0.03 -0.26 -0.55 8.53 7.72 3a1zA1 ASN 137 HA 0.01 0.26 0.80 -0.75 4.76 5.08 3a1zA1 ASN 137 HB2 0.03 -0.06 0.02 -0.04 2.88 2.83 3a1zA1 ASN 137 HB3 0.02 0.05 0.08 -0.04 2.79 2.89 3a1zA1 ASN 137 HD21 0.02 0.02 -0.02 -0.04 7.03 7.01 3a1zA1 ASN 137 HD22 0.02 0.01 -0.01 -0.04 7.74 7.72 3a1zA1 GLY 138 H 0.03 0.22 -0.53 -0.55 8.43 7.60 3a1zA1 GLY 138 HA2 0.02 0.09 0.20 -0.51 4.01 3.80 3a1zA1 GLY 138 HA3 0.01 0.12 0.42 -0.51 4.01 4.05 3a1zA1 VAL 139 H 0.05 -0.08 -0.03 -0.55 8.24 7.63 3a1zA1 VAL 139 HA -0.01 0.21 0.96 -0.75 4.13 4.54 3a1zA1 VAL 139 HB 0.07 -0.06 0.07 -0.04 2.12 2.17 3a1zA1 VAL 139 HG13 -0.12 0.03 -0.05 -0.04 0.97 0.79 3a1zA1 VAL 139 HG23 0.01 0.02 -0.14 -0.04 0.95 0.79 3a1zA1 GLN 140 H -0.05 0.13 0.16 -0.55 8.47 8.17 3a1zA1 GLN 140 HA 0.02 0.38 0.64 -0.75 4.36 4.65 3a1zA1 GLN 140 HB2 -0.09 -0.08 0.21 -0.04 2.15 2.15 3a1zA1 GLN 140 HB3 -0.13 0.01 -0.08 -0.04 2.02 1.78 3a1zA1 GLN 140 HG2 -0.03 0.05 -0.13 -0.04 2.40 2.25 3a1zA1 GLN 140 HG3 -0.04 0.02 -0.01 -0.04 2.39 2.32 3a1zA1 GLN 140 HE21 -0.05 -0.00 -0.05 -0.04 6.97 6.82 3a1zA1 GLN 140 HE22 -0.03 0.02 -0.11 -0.04 7.69 7.52 3a1zA1 HIS 141 H 0.15 0.66 0.46 -0.55 8.41 9.14 3a1zA1 HIS 141 HA 0.02 -0.04 1.00 -0.75 4.63 4.86 3a1zA1 HIS 141 HB2 0.01 -0.07 0.07 -0.04 3.26 3.23 3a1zA1 HIS 141 HB3 0.05 0.50 0.26 -0.04 3.20 3.97 3a1zA1 HIS 141 HD2 -0.00 0.07 -0.09 -0.04 6.97 6.90 3a1zA1 HIS 141 HE1 0.00 0.04 -0.35 -0.04 7.75 7.39 3a1zA1 PHE 142 H 0.17 0.13 0.19 -0.55 8.34 8.27 3a1zA1 PHE 142 HA 0.05 0.16 0.80 -0.75 4.62 4.87 3a1zA1 PHE 142 HB2 -0.15 0.04 0.05 -0.04 3.15 3.05 3a1zA1 PHE 142 HB3 -0.13 -0.01 -0.11 -0.04 3.06 2.77 3a1zA1 PHE 142 HD2 -0.22 0.05 -0.03 -0.04 7.28 7.04 3a1zA1 PHE 142 HE2 -0.04 0.04 -0.07 -0.04 7.38 7.26 3a1zA1 PHE 142 HZ -0.11 -0.05 -0.11 -0.04 7.32 7.01 3a1zA1 GLU 143 H 0.24 0.38 0.18 -0.55 8.60 8.86 3a1zA1 GLU 143 HA 0.03 0.17 0.63 -0.75 4.29 4.37 3a1zA1 GLU 143 HB2 0.04 0.06 -0.14 -0.04 2.09 2.02 3a1zA1 GLU 143 HB3 0.09 0.02 -0.01 -0.04 1.99 2.05 3a1zA1 GLU 143 HG2 0.05 -0.10 -0.17 -0.04 2.34 2.08 3a1zA1 GLU 143 HG3 0.01 0.09 -0.14 -0.04 2.34 2.26 3a1zA1 VAL 144 H -0.07 0.24 0.07 -0.55 8.24 7.93 3a1zA1 VAL 144 HA 0.06 0.16 1.04 -0.75 4.13 4.64 3a1zA1 VAL 144 HB -0.45 -0.01 -0.03 -0.04 2.12 1.59 3a1zA1 VAL 144 HG13 -0.23 -0.01 -0.14 -0.04 0.97 0.56 3a1zA1 VAL 144 HG23 -0.56 0.04 -0.17 -0.04 0.95 0.22 3a1zA1 GLN 145 H 0.06 0.56 0.32 -0.55 8.47 8.86 3a1zA1 GLN 145 HA -0.01 0.11 0.48 -0.75 4.36 4.18 3a1zA1 GLN 145 HB2 0.08 -0.01 0.09 -0.04 2.15 2.27 3a1zA1 GLN 145 HB3 0.03 0.00 0.12 -0.04 2.02 2.13 3a1zA1 GLN 145 HG2 0.03 -0.02 -0.10 -0.04 2.40 2.27 3a1zA1 GLN 145 HG3 0.06 -0.02 -0.19 -0.04 2.39 2.20 3a1zA1 GLN 145 HE21 0.01 0.06 -0.24 -0.04 6.97 6.75 3a1zA1 GLN 145 HE22 0.04 -0.01 -0.15 -0.04 7.69 7.53 3a1zA1 PRO 146 HA 0.01 0.00 0.51 -0.51 4.44 4.44 3a1zA1 PRO 146 HB2 0.03 -0.02 0.11 -0.04 2.28 2.37 3a1zA1 PRO 146 HB3 0.03 0.04 0.12 -0.04 2.02 2.17 3a1zA1 PRO 146 HG2 0.02 0.00 0.10 -0.04 2.03 2.11 3a1zA1 PRO 146 HG3 0.01 0.05 0.11 -0.04 2.03 2.16 3a1zA1 PRO 146 HD2 0.01 0.05 0.22 -0.04 3.68 3.92 3a1zA1 PRO 146 HD3 -0.01 0.18 0.15 -0.04 3.65 3.92 3a1zA1 GLU 147 H 0.05 0.05 0.23 -0.55 8.60 8.39 3a1zA1 GLU 147 HA 0.14 0.22 1.06 -0.75 4.29 4.96 3a1zA1 GLU 147 HB2 0.26 0.10 0.05 -0.04 2.09 2.47 3a1zA1 GLU 147 HB3 0.17 0.03 0.01 -0.04 1.99 2.16 3a1zA1 GLU 147 HG2 0.15 -0.03 -0.40 -0.04 2.34 2.02 3a1zA1 GLU 147 HG3 0.17 -0.05 -0.09 -0.04 2.34 2.34 3a1zA1 THR 148 H 0.10 0.52 0.44 -0.55 8.28 8.79 3a1zA1 THR 148 HA 0.10 0.19 0.91 -0.75 4.39 4.83 3a1zA1 THR 148 HB 0.03 -0.01 0.07 -0.04 4.32 4.38 3a1zA1 THR 148 HG23 0.04 0.02 -0.12 -0.04 1.22 1.11 3a1zA1 PHE 149 H 0.17 0.22 0.17 -0.55 8.34 8.35 3a1zA1 PHE 149 HA -0.03 0.43 1.23 -0.75 4.62 5.51 3a1zA1 PHE 149 HB2 0.05 0.03 -0.11 -0.04 3.15 3.07 3a1zA1 PHE 149 HB3 0.04 -0.03 0.09 -0.04 3.06 3.12 3a1zA1 PHE 149 HD2 -0.08 0.02 -0.15 -0.04 7.28 7.03 3a1zA1 PHE 149 HE2 -0.35 -0.03 -0.17 -0.04 7.38 6.79 3a1zA1 PHE 149 HZ -0.10 -0.04 -0.21 -0.04 7.32 6.92 3a1zA1 THR 150 H -0.63 0.64 0.36 -0.55 8.28 8.10 3a1zA1 THR 150 HA -0.31 0.14 0.88 -0.75 4.39 4.34 3a1zA1 THR 150 HB -0.28 -0.06 0.11 -0.04 4.32 4.05 3a1zA1 THR 150 HG23 -0.15 0.01 -0.12 -0.04 1.22 0.93 3a1zA1 CYS 151 H -0.29 0.20 0.10 -0.55 8.50 7.96 3a1zA1 CYS 151 HA -0.35 0.10 0.75 -0.75 4.58 4.33 3a1zA1 CYS 151 HB2 0.12 0.04 0.05 -0.04 2.97 3.14 3a1zA1 CYS 151 HB3 -0.03 0.00 0.19 -0.04 2.97 3.09 3a1zA1 GLU 152 H -0.17 0.44 0.45 -0.55 8.60 8.78 3a1zA1 GLU 152 HA -0.09 0.09 0.42 -0.75 4.29 3.95 3a1zA1 GLU 152 HB2 -0.08 0.03 -0.09 -0.04 2.09 1.91 3a1zA1 GLU 152 HB3 -0.06 -0.03 -0.01 -0.04 1.99 1.85 3a1zA1 GLU 152 HG2 -0.11 -0.01 -0.12 -0.04 2.34 2.06 3a1zA1 GLU 152 HG3 -0.18 -0.00 -0.16 -0.04 2.34 1.96 3a1zA1 SER 153 H -0.02 0.39 0.28 -0.55 8.46 8.57 3a1zA1 SER 153 HA -0.00 0.10 0.05 -0.75 4.49 3.89 3a1zA1 SER 153 HB2 0.00 -0.10 0.26 -0.04 3.95 4.07 3a1zA1 SER 153 HB3 -0.01 0.33 0.39 -0.04 3.93 4.60 3a1zA1 ILE 154 H 0.02 0.21 0.15 -0.55 8.25 8.08 3a1zA1 ILE 154 HA 0.04 0.19 0.92 -0.75 4.18 4.57 3a1zA1 ILE 154 HB 0.04 -0.04 0.05 -0.04 1.89 1.90 3a1zA1 ILE 154 HG12 0.02 0.02 -0.06 -0.04 1.49 1.43 3a1zA1 ILE 154 HG13 0.02 0.02 -0.44 -0.04 1.21 0.77 3a1zA1 ILE 154 HG23 0.05 0.00 -0.14 -0.04 0.93 0.80 3a1zA1 ILE 154 HD13 0.03 -0.01 -0.04 -0.04 0.88 0.83 3a1zA1 GLY 155 H 0.01 -0.03 -0.00 -0.55 8.43 7.87 3a1zA1 GLY 155 HA2 0.01 0.01 0.36 -0.51 4.01 3.87 3a1zA1 GLY 155 HA3 0.01 0.03 0.46 -0.51 4.01 4.00 3a1zA1 GLU 156 H 0.00 0.11 0.16 -0.55 8.60 8.33 3a1zA1 GLU 156 HA 0.01 0.15 0.74 -0.75 4.29 4.44 3a1zA1 GLU 156 HB2 0.00 -0.08 -0.00 -0.04 2.09 1.97 3a1zA1 GLU 156 HB3 -0.00 -0.00 0.26 -0.04 1.99 2.21 3a1zA1 GLU 156 HG2 0.00 -0.02 0.01 -0.04 2.34 2.29 3a1zA1 GLU 156 HG3 0.00 0.07 0.01 -0.04 2.34 2.38 3a1zA1 PRO 157 HA -0.02 0.14 0.33 -0.51 4.44 4.37 3a1zA1 PRO 157 HB2 -0.01 0.00 -0.14 -0.04 2.28 2.10 3a1zA1 PRO 157 HB3 0.00 0.00 0.02 -0.04 2.02 2.01 3a1zA1 PRO 157 HG2 0.02 -0.02 0.03 -0.04 2.03 2.01 3a1zA1 PRO 157 HG3 0.03 0.01 -0.04 -0.04 2.03 1.99 3a1zA1 PRO 157 HD2 0.01 0.07 0.17 -0.04 3.68 3.89 3a1zA1 PRO 157 HD3 0.01 0.25 -0.12 -0.04 3.65 3.75 3a1zA1 LYS 158 H -0.06 0.63 0.43 -0.55 8.42 8.87 3a1zA1 LYS 158 HA -0.03 0.18 1.02 -0.75 4.32 4.73 3a1zA1 LYS 158 HB2 -0.07 -0.10 0.19 -0.04 1.87 1.85 3a1zA1 LYS 158 HB3 -0.04 0.01 0.10 -0.04 1.79 1.81 3a1zA1 LYS 158 HG2 -0.04 0.05 0.11 -0.04 1.46 1.54 3a1zA1 LYS 158 HG3 -0.03 -0.04 0.06 -0.04 1.46 1.41 3a1zA1 LYS 158 HD2 -0.02 -0.05 0.03 -0.04 1.69 1.61 3a1zA1 LYS 158 HD3 -0.02 0.12 0.01 -0.04 1.68 1.74 3a1zA1 LYS 158 HE2 -0.02 0.13 0.00 -0.04 2.99 3.07 3a1zA1 LYS 158 HE3 -0.01 -0.09 0.00 -0.04 2.99 2.86 3a1zA1 ILE 159 H -0.04 0.28 0.18 -0.55 8.25 8.12 3a1zA1 ILE 159 HA -0.20 0.41 1.11 -0.75 4.18 4.75 3a1zA1 ILE 159 HB -0.01 -0.02 0.04 -0.04 1.89 1.85 3a1zA1 ILE 159 HG12 0.06 -0.02 -0.06 -0.04 1.49 1.43 3a1zA1 ILE 159 HG13 -0.10 0.07 -0.16 -0.04 1.21 0.98 3a1zA1 ILE 159 HG23 -0.01 -0.02 -0.16 -0.04 0.93 0.70 3a1zA1 ILE 159 HD13 0.04 0.00 -0.18 -0.04 0.88 0.71 3a1zA1 THR 160 H -0.20 0.57 0.38 -0.55 8.28 8.49 3a1zA1 THR 160 HA -0.03 0.14 0.86 -0.75 4.39 4.59 3a1zA1 THR 160 HB -0.08 -0.02 0.02 -0.04 4.32 4.20 3a1zA1 THR 160 HG23 -0.02 -0.02 -0.25 -0.04 1.22 0.89 3a1zA1 LEU 161 H -0.00 0.22 0.18 -0.55 8.37 8.22 3a1zA1 LEU 161 HA 0.06 0.35 1.09 -0.75 4.35 5.10 3a1zA1 LEU 161 HB2 0.02 -0.04 0.08 -0.04 1.64 1.65 3a1zA1 LEU 161 HB3 0.04 -0.01 0.05 -0.04 1.64 1.68 3a1zA1 LEU 161 HG 0.05 -0.02 -0.17 -0.04 1.64 1.45 3a1zA1 LEU 161 HD13 0.03 -0.00 -0.11 -0.04 0.93 0.80 3a1zA1 LEU 161 HD23 0.18 0.05 -0.08 -0.04 0.89 0.99 3a1zA1 SER 162 H 0.05 0.57 0.30 -0.55 8.46 8.84 3a1zA1 SER 162 HA 0.02 0.12 0.53 -0.75 4.49 4.40 3a1zA1 SER 162 HB2 0.03 0.06 0.21 -0.04 3.95 4.20 3a1zA1 SER 162 HB3 0.04 0.09 0.27 -0.04 3.93 4.29 3a1zA1 SER 163 H 0.01 0.19 0.24 -0.55 8.46 8.35 3a1zA1 SER 163 HA 0.01 0.11 0.24 -0.75 4.49 4.09 3a1zA1 SER 163 HB2 0.00 0.06 0.12 -0.04 3.95 4.09 3a1zA1 SER 163 HB3 0.01 0.07 0.16 -0.04 3.93 4.12 3a1zA1 ASP 164 H 0.02 0.05 -0.12 -0.55 8.40 7.81 3a1zA1 ASP 164 HA 0.02 0.15 0.61 -0.75 4.63 4.66 3a1zA1 ASP 164 HB2 0.03 0.09 0.05 -0.04 2.71 2.84 3a1zA1 ASP 164 HB3 0.02 0.04 0.12 -0.04 2.70 2.84 3a1zA1 LEU 165 H 0.03 0.14 -0.17 -0.55 8.37 7.82 3a1zA1 LEU 165 HA 0.06 0.13 0.46 -0.75 4.35 4.23 3a1zA1 LEU 165 HB2 0.05 -0.11 0.14 -0.04 1.64 1.67 3a1zA1 LEU 165 HB3 0.03 0.12 0.05 -0.04 1.64 1.80 3a1zA1 LEU 165 HG 0.07 0.02 -0.59 -0.04 1.64 1.10 3a1zA1 LEU 165 HD13 0.06 -0.00 -0.15 -0.04 0.93 0.80 3a1zA1 LEU 165 HD23 0.03 -0.01 -0.17 -0.04 0.89 0.70 3a1zA1 SER 166 H 0.01 0.46 -0.09 -0.55 8.46 8.28 3a1zA1 SER 166 HA -0.04 0.03 0.17 -0.75 4.49 3.90 3a1zA1 SER 166 HB2 -0.01 -0.01 0.05 -0.04 3.95 3.93 3a1zA1 SER 166 HB3 -0.00 0.14 -0.01 -0.04 3.93 4.01 3a1zA1 SER 167 H -0.00 0.33 -0.40 -0.55 8.46 7.84 3a1zA1 SER 167 HA -0.02 0.04 0.55 -0.75 4.49 4.32 3a1zA1 SER 167 HB2 0.00 -0.05 0.12 -0.04 3.95 3.98 3a1zA1 SER 167 HB3 0.01 0.24 0.27 -0.04 3.93 4.41 3a1zA1 ALA 168 H 0.01 0.43 -0.18 -0.55 8.40 8.11 3a1zA1 ALA 168 HA 0.05 0.06 0.57 -0.75 4.34 4.26 3a1zA1 ALA 168 HB3 0.18 0.00 0.16 -0.04 1.41 1.71 3a1zA1 LEU 169 H -0.16 0.62 -0.13 -0.55 8.37 8.15 3a1zA1 LEU 169 HA -0.69 0.02 0.29 -0.75 4.35 3.21 3a1zA1 LEU 169 HB2 -0.16 0.07 0.13 -0.04 1.64 1.64 3a1zA1 LEU 169 HB3 -0.23 -0.03 -0.03 -0.04 1.64 1.30 3a1zA1 LEU 169 HG -0.31 0.11 -0.00 -0.04 1.64 1.40 3a1zA1 LEU 169 HD13 -0.09 -0.03 -0.12 -0.04 0.93 0.65 3a1zA1 LEU 169 HD23 -0.65 -0.01 -0.06 -0.04 0.89 0.13 3a1zA1 GLU 170 H -0.09 0.59 -0.08 -0.55 8.60 8.47 3a1zA1 GLU 170 HA -0.06 -0.02 0.32 -0.75 4.29 3.78 3a1zA1 GLU 170 HB2 -0.04 -0.00 0.13 -0.04 2.09 2.13 3a1zA1 GLU 170 HB3 -0.03 0.09 0.14 -0.04 1.99 2.15 3a1zA1 GLU 170 HG2 -0.02 0.03 -0.23 -0.04 2.34 2.08 3a1zA1 GLU 170 HG3 -0.02 -0.04 0.02 -0.04 2.34 2.25 3a1zA1 LYS 171 H -0.04 0.41 -0.48 -0.55 8.42 7.76 3a1zA1 LYS 171 HA -0.00 0.01 0.28 -0.75 4.32 3.85 3a1zA1 LYS 171 HB2 0.01 -0.02 0.11 -0.04 1.87 1.93 3a1zA1 LYS 171 HB3 0.02 0.10 0.17 -0.04 1.79 2.04 3a1zA1 LYS 171 HG2 0.03 0.02 -0.05 -0.04 1.46 1.42 3a1zA1 LYS 171 HG3 0.02 -0.04 0.08 -0.04 1.46 1.48 3a1zA1 LYS 171 HD2 0.04 -0.01 0.00 -0.04 1.69 1.68 3a1zA1 LYS 171 HD3 0.02 -0.04 0.01 -0.04 1.68 1.63 3a1zA1 LYS 171 HE2 0.01 0.17 -0.00 -0.04 2.99 3.13 3a1zA1 LYS 171 HE3 0.02 -0.07 -0.03 -0.04 2.99 2.87 3a1zA1 ASP 172 H -0.04 0.35 -0.31 -0.55 8.40 7.86 3a1zA1 ASP 172 HA 0.06 0.08 0.65 -0.75 4.63 4.67 3a1zA1 ASP 172 HB2 0.18 0.02 0.09 -0.04 2.71 2.96 3a1zA1 ASP 172 HB3 -0.09 0.05 0.16 -0.04 2.70 2.79 3a1zA1 SER 173 H -0.05 0.45 0.04 -0.55 8.46 8.35 3a1zA1 SER 173 HA -0.00 0.08 0.50 -0.75 4.49 4.32 3a1zA1 SER 173 HB2 -0.02 -0.06 0.13 -0.04 3.95 3.96 3a1zA1 SER 173 HB3 -0.05 -0.03 0.08 -0.04 3.93 3.88 3a1zA1 GLY 174 H -0.01 0.27 -0.55 -0.55 8.43 7.59 3a1zA1 GLY 174 HA2 -0.01 0.01 0.25 -0.51 4.01 3.75 3a1zA1 GLY 174 HA3 -0.00 0.06 0.13 -0.51 4.01 3.69 3a1zA1 GLU 183 HA 0.01 -0.12 -0.18 -0.75 4.29 3.24 3a1zA1 GLU 183 HB2 0.01 0.19 -0.21 -0.04 2.09 2.04 3a1zA1 GLU 183 HB3 0.01 -0.48 -0.38 -0.04 1.99 1.10 3a1zA1 GLU 183 HG2 0.01 0.10 -0.05 -0.04 2.34 2.36 3a1zA1 GLU 183 HG3 0.01 -0.09 0.03 -0.04 2.34 2.25 3a1zA1 PRO 184 HA 0.01 0.05 0.25 -0.51 4.44 4.24 3a1zA1 PRO 184 HB2 0.01 0.01 -0.08 -0.04 2.28 2.18 3a1zA1 PRO 184 HB3 0.01 0.09 0.07 -0.04 2.02 2.15 3a1zA1 PRO 184 HG2 0.01 -0.04 0.02 -0.04 2.03 1.98 3a1zA1 PRO 184 HG3 0.01 0.10 0.05 -0.04 2.03 2.15 3a1zA1 PRO 184 HD2 0.01 0.20 -0.30 -0.04 3.68 3.55 3a1zA1 PRO 184 HD3 0.01 0.14 0.38 -0.04 3.65 4.13 3a1zA1 LEU 185 H 0.01 0.28 0.06 -0.55 8.37 8.18 3a1zA1 LEU 185 HA 0.02 0.05 0.31 -0.75 4.35 3.97 3a1zA1 LEU 185 HB2 0.01 0.12 0.21 -0.04 1.64 1.94 3a1zA1 LEU 185 HB3 0.02 0.05 0.05 -0.04 1.64 1.71 3a1zA1 LEU 185 HG 0.00 0.07 0.06 -0.04 1.64 1.73 3a1zA1 LEU 185 HD13 0.00 0.02 -0.01 -0.04 0.93 0.91 3a1zA1 LEU 185 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.82 3a1zA1 LYS 186 H 0.01 0.33 0.07 -0.55 8.42 8.28 3a1zA1 LYS 186 HA 0.02 0.05 0.45 -0.75 4.32 4.09 3a1zA1 LYS 186 HB2 0.01 0.17 0.15 -0.04 1.87 2.16 3a1zA1 LYS 186 HB3 0.01 -0.04 0.03 -0.04 1.79 1.75 3a1zA1 LYS 186 HG2 0.01 -0.01 -0.05 -0.04 1.46 1.38 3a1zA1 LYS 186 HG3 0.01 -0.01 0.07 -0.04 1.46 1.49 3a1zA1 LYS 186 HD2 0.01 0.06 0.02 -0.04 1.69 1.74 3a1zA1 LYS 186 HD3 0.01 0.00 0.01 -0.04 1.68 1.66 3a1zA1 LYS 186 HE2 0.01 -0.01 0.03 -0.04 2.99 2.99 3a1zA1 LYS 186 HE3 0.01 -0.02 0.06 -0.04 2.99 3.00 3a1zA1 THR 187 H 0.02 0.07 -0.46 -0.55 8.28 7.36 3a1zA1 THR 187 HA 0.02 0.03 0.29 -0.75 4.39 3.99 3a1zA1 THR 187 HB 0.02 0.07 0.06 -0.04 4.32 4.43 3a1zA1 THR 187 HG23 0.02 0.00 -0.02 -0.04 1.22 1.18 3a1zA1 LEU 188 H 0.03 0.74 0.05 -0.55 8.37 8.64 3a1zA1 LEU 188 HA 0.03 0.04 0.57 -0.75 4.35 4.23 3a1zA1 LEU 188 HB2 0.02 -0.07 0.05 -0.04 1.64 1.60 3a1zA1 LEU 188 HB3 0.03 0.11 0.15 -0.04 1.64 1.88 3a1zA1 LEU 188 HG 0.04 -0.01 -0.28 -0.04 1.64 1.35 3a1zA1 LEU 188 HD13 0.01 -0.02 -0.06 -0.04 0.93 0.82 3a1zA1 LEU 188 HD23 0.01 -0.01 -0.11 -0.04 0.89 0.73 3a1zA1 ARG 189 H 0.05 0.62 -0.00 -0.55 8.46 8.58 3a1zA1 ARG 189 HA 0.11 -0.00 0.34 -0.75 4.34 4.03 3a1zA1 ARG 189 HB2 0.07 -0.05 0.02 -0.04 1.90 1.90 3a1zA1 ARG 189 HB3 0.05 0.15 0.13 -0.04 1.80 2.08 3a1zA1 ARG 189 HG2 0.08 -0.03 -0.48 -0.04 1.67 1.20 3a1zA1 ARG 189 HG3 0.08 -0.03 -0.07 -0.04 1.67 1.61 3a1zA1 ARG 189 HD2 0.04 0.05 0.04 -0.04 3.22 3.31 3a1zA1 ARG 189 HD3 0.04 0.01 -0.09 -0.04 3.22 3.14 3a1zA1 GLN 190 H 0.05 0.63 -0.07 -0.55 8.47 8.53 3a1zA1 GLN 190 HA 0.05 0.00 0.42 -0.75 4.36 4.09 3a1zA1 GLN 190 HB2 0.03 0.20 0.13 -0.04 2.15 2.48 3a1zA1 GLN 190 HB3 0.04 0.07 0.02 -0.04 2.02 2.10 3a1zA1 GLN 190 HG2 0.04 -0.07 0.01 -0.04 2.40 2.34 3a1zA1 GLN 190 HG3 0.03 0.01 0.02 -0.04 2.39 2.40 3a1zA1 GLN 190 HE21 0.01 0.04 -0.02 -0.04 6.97 6.95 3a1zA1 GLN 190 HE22 0.02 -0.06 -0.04 -0.04 7.69 7.57 3a1zA1 ALA 191 H 0.05 0.49 -0.20 -0.55 8.40 8.20 3a1zA1 ALA 191 HA 0.06 -0.01 0.34 -0.75 4.34 3.98 3a1zA1 ALA 191 HB3 0.05 0.02 0.15 -0.04 1.41 1.58 3a1zA1 ALA 192 H 0.10 0.53 -0.29 -0.55 8.40 8.19 3a1zA1 ALA 192 HA 0.16 0.02 0.38 -0.75 4.34 4.14 3a1zA1 ALA 192 HB3 0.22 0.02 0.02 -0.04 1.41 1.63 3a1zA1 ILE 193 H 0.10 0.50 -0.06 -0.55 8.25 8.24 3a1zA1 ILE 193 HA 0.05 -0.03 0.31 -0.75 4.18 3.76 3a1zA1 ILE 193 HB 0.07 0.12 0.08 -0.04 1.89 2.12 3a1zA1 ILE 193 HG12 0.09 0.25 0.03 -0.04 1.49 1.82 3a1zA1 ILE 193 HG13 0.06 -0.02 -0.05 -0.04 1.21 1.15 3a1zA1 ILE 193 HG23 0.06 -0.02 -0.17 -0.04 0.93 0.76 3a1zA1 ILE 193 HD13 0.13 -0.04 -0.09 -0.04 0.88 0.84 3a1zA1 CYS 194 H 0.08 0.60 -0.27 -0.55 8.50 8.37 3a1zA1 CYS 194 HA 0.15 -0.02 0.38 -0.75 4.58 4.34 3a1zA1 CYS 194 HB2 0.08 0.09 0.12 -0.04 2.97 3.21 3a1zA1 CYS 194 HB3 0.12 -0.05 0.02 -0.04 2.97 3.01 3a1zA1 LYS 195 H 0.09 0.70 -0.05 -0.55 8.42 8.60 3a1zA1 LYS 195 HA 0.09 -0.01 0.46 -0.75 4.32 4.11 3a1zA1 LYS 195 HB2 0.09 0.23 0.24 -0.04 1.87 2.39 3a1zA1 LYS 195 HB3 0.07 -0.05 -0.05 -0.04 1.79 1.72 3a1zA1 LYS 195 HG2 0.07 -0.03 0.09 -0.04 1.46 1.56 3a1zA1 LYS 195 HG3 0.07 0.02 0.08 -0.04 1.46 1.59 3a1zA1 LYS 195 HD2 0.06 -0.04 0.03 -0.04 1.69 1.71 3a1zA1 LYS 195 HD3 0.07 -0.05 0.10 -0.04 1.68 1.77 3a1zA1 LYS 195 HE2 0.05 -0.04 0.06 -0.04 2.99 3.03 3a1zA1 LYS 195 HE3 0.06 -0.03 0.06 -0.04 2.99 3.04 3a1zA1 ILE 196 H 0.01 0.70 -0.12 -0.55 8.25 8.30 3a1zA1 ILE 196 HA -0.04 -0.01 0.43 -0.75 4.18 3.80 3a1zA1 ILE 196 HB -0.05 0.08 0.03 -0.04 1.89 1.92 3a1zA1 ILE 196 HG12 -0.30 -0.06 -0.11 -0.04 1.49 0.98 3a1zA1 ILE 196 HG13 -0.14 0.11 -0.05 -0.04 1.21 1.09 3a1zA1 ILE 196 HG23 -0.09 -0.02 -0.18 -0.04 0.93 0.60 3a1zA1 ILE 196 HD13 -0.58 -0.03 -0.25 -0.04 0.88 -0.02 3a1zA1 ALA 197 H 0.06 0.78 -0.13 -0.55 8.40 8.56 3a1zA1 ALA 197 HA 0.05 -0.02 0.29 -0.75 4.34 3.90 3a1zA1 ALA 197 HB3 0.21 0.01 0.02 -0.04 1.41 1.61 3a1zA1 GLU 198 H 0.06 0.72 -0.19 -0.55 8.60 8.64 3a1zA1 GLU 198 HA -0.68 -0.06 0.32 -0.75 4.29 3.11 3a1zA1 GLU 198 HB2 0.24 0.04 0.10 -0.04 2.09 2.43 3a1zA1 GLU 198 HB3 0.07 0.21 0.18 -0.04 1.99 2.40 3a1zA1 GLU 198 HG2 0.06 -0.01 -0.23 -0.04 2.34 2.11 3a1zA1 GLU 198 HG3 0.17 -0.07 0.02 -0.04 2.34 2.42 3a1zA1 ALA 199 H -0.02 0.54 -0.10 -0.55 8.40 8.27 3a1zA1 ALA 199 HA 0.01 0.00 0.57 -0.75 4.34 4.17 3a1zA1 ALA 199 HB3 -0.00 0.01 0.08 -0.04 1.41 1.46 3a1zA1 CYS 200 H -0.08 0.62 -0.15 -0.55 8.50 8.35 3a1zA1 CYS 200 HA -0.11 0.01 0.38 -0.75 4.58 4.10 3a1zA1 CYS 200 HB2 -0.14 0.23 0.18 -0.04 2.97 3.20 3a1zA1 CYS 200 HB3 -0.37 -0.08 -0.05 -0.04 2.97 2.44 3a1zA1 TYR 201 H -0.15 0.53 -0.20 -0.55 8.29 7.93 3a1zA1 TYR 201 HA -0.08 -0.02 0.56 -0.75 4.56 4.27 3a1zA1 TYR 201 HB2 -0.77 0.10 -0.01 -0.04 3.06 2.34 3a1zA1 TYR 201 HB3 -0.13 -0.04 -0.06 -0.04 2.98 2.71 3a1zA1 TYR 201 HD2 -0.27 0.16 -0.10 -0.04 7.15 6.89 3a1zA1 TYR 201 HE2 0.03 -0.00 -0.17 -0.04 6.85 6.67 3a1zA1 ILE 202 H -0.01 0.60 -0.04 -0.55 8.25 8.25 3a1zA1 ILE 202 HA 0.06 0.01 0.54 -0.75 4.18 4.03 3a1zA1 ILE 202 HB 0.07 0.15 0.19 -0.04 1.89 2.26 3a1zA1 ILE 202 HG12 0.07 -0.04 0.05 -0.04 1.49 1.53 3a1zA1 ILE 202 HG13 0.05 0.07 0.07 -0.04 1.21 1.36 3a1zA1 ILE 202 HG23 0.13 -0.02 -0.08 -0.04 0.93 0.92 3a1zA1 ILE 202 HD13 0.06 -0.03 -0.03 -0.04 0.88 0.85 3a1zA1 SER 203 H 0.03 0.47 -0.36 -0.55 8.46 8.07 3a1zA1 SER 203 HA 0.05 0.03 0.43 -0.75 4.49 4.24 3a1zA1 SER 203 HB2 0.06 0.17 0.16 -0.04 3.95 4.31 3a1zA1 SER 203 HB3 0.13 0.00 -0.06 -0.04 3.93 3.96 3a1zA1 VAL 204 H -0.09 0.34 0.03 -0.55 8.24 7.97 3a1zA1 VAL 204 HA -0.01 0.09 0.43 -0.75 4.13 3.89 3a1zA1 VAL 204 HB 0.01 -0.00 0.13 -0.04 2.12 2.22 3a1zA1 VAL 204 HG13 0.12 -0.01 -0.18 -0.04 0.97 0.86 3a1zA1 VAL 204 HG23 -0.36 0.07 -0.04 -0.04 0.95 0.59 3a1zA1 VAL 205 H 0.04 0.62 -0.17 -0.55 8.24 8.19 3a1zA1 VAL 205 HA -0.01 -0.04 0.25 -0.75 4.13 3.58 3a1zA1 VAL 205 HB 0.01 0.15 0.08 -0.04 2.12 2.32 3a1zA1 VAL 205 HG13 -0.17 -0.02 -0.10 -0.04 0.97 0.65 3a1zA1 VAL 205 HG23 0.16 0.01 -0.02 -0.04 0.95 1.06 3a1zA1 HIS 206 H -0.06 0.41 -0.39 -0.55 8.41 7.82 3a1zA1 HIS 206 HA -0.31 -0.00 0.39 -0.75 4.63 3.95 3a1zA1 HIS 206 HB2 -0.67 0.01 0.11 -0.04 3.26 2.68 3a1zA1 HIS 206 HB3 -0.75 0.22 0.15 -0.04 3.20 2.78 3a1zA1 HIS 206 HD2 -0.57 -0.05 0.01 -0.04 6.97 6.31 3a1zA1 HIS 206 HE1 -0.54 0.56 0.07 -0.04 7.75 7.80 3a1zA1 ASN 207 H -0.03 0.43 -0.38 -0.55 8.53 8.00 3a1zA1 ASN 207 HA 0.03 0.07 0.39 -0.75 4.76 4.50 3a1zA1 ASN 207 HB2 0.12 0.15 0.17 -0.04 2.88 3.27 3a1zA1 ASN 207 HB3 0.27 -0.03 0.00 -0.04 2.79 2.99 3a1zA1 ASN 207 HD21 0.11 0.53 0.01 -0.04 7.03 7.64 3a1zA1 ASN 207 HD22 0.03 -0.04 -0.06 -0.04 7.74 7.62 3a1zA1 ILE 208 H 0.02 0.44 -0.01 -0.55 8.25 8.15 3a1zA1 ILE 208 HA -0.21 0.02 0.46 -0.75 4.18 3.70 3a1zA1 ILE 208 HB -0.11 0.05 0.12 -0.04 1.89 1.92 3a1zA1 ILE 208 HG12 0.06 -0.01 -0.04 -0.04 1.49 1.45 3a1zA1 ILE 208 HG13 0.09 0.18 -0.05 -0.04 1.21 1.39 3a1zA1 ILE 208 HG23 -0.13 -0.02 -0.16 -0.04 0.93 0.58 3a1zA1 ILE 208 HD13 0.11 -0.02 -0.12 -0.04 0.88 0.81 3a1zA1 ARG 209 H -0.23 0.71 -0.04 -0.55 8.46 8.34 3a1zA1 ARG 209 HA -0.23 -0.11 0.43 -0.75 4.34 3.67 3a1zA1 ARG 209 HB2 -0.27 -0.02 0.07 -0.04 1.90 1.64 3a1zA1 ARG 209 HB3 -0.36 0.23 0.14 -0.04 1.80 1.77 3a1zA1 ARG 209 HG2 -0.23 0.01 -0.17 -0.04 1.67 1.23 3a1zA1 ARG 209 HG3 -0.18 -0.16 0.09 -0.04 1.67 1.38 3a1zA1 ARG 209 HD2 -0.21 -0.05 -0.03 -0.04 3.22 2.89 3a1zA1 ARG 209 HD3 -0.13 -0.05 0.00 -0.04 3.22 3.00 3a1zA1 ALA 210 H -0.26 0.48 -0.28 -0.55 8.40 7.78 3a1zA1 ALA 210 HA -0.16 -0.01 0.55 -0.75 4.34 3.97 3a1zA1 ALA 210 HB3 -0.14 0.03 0.10 -0.04 1.41 1.35 3a1zA1 SER 211 H -0.13 0.70 0.04 -0.55 8.46 8.53 3a1zA1 SER 211 HA -0.04 0.01 0.44 -0.75 4.49 4.15 3a1zA1 SER 211 HB2 -0.28 -0.06 0.03 -0.04 3.95 3.59 3a1zA1 SER 211 HB3 -0.85 0.03 0.11 -0.04 3.93 3.18 3a1zA1 ALA 212 H -0.18 0.52 -0.27 -0.55 8.40 7.92 3a1zA1 ALA 212 HA 0.00 -0.02 0.37 -0.75 4.34 3.93 3a1zA1 ALA 212 HB3 -0.11 0.04 -0.00 -0.04 1.41 1.30 3a1zA1 LYS 213 H -0.04 0.51 -0.48 -0.55 8.42 7.85 3a1zA1 LYS 213 HA -0.05 0.08 0.79 -0.75 4.32 4.40 3a1zA1 LYS 213 HB2 -0.05 0.23 0.15 -0.04 1.87 2.15 3a1zA1 LYS 213 HB3 -0.08 -0.11 0.03 -0.04 1.79 1.59 3a1zA1 LYS 213 HG2 -0.09 -0.11 0.04 -0.04 1.46 1.26 3a1zA1 LYS 213 HG3 -0.07 0.03 -0.01 -0.04 1.46 1.37 3a1zA1 LYS 213 HD2 -0.09 0.11 0.07 -0.04 1.69 1.74 3a1zA1 LYS 213 HD3 -0.06 -0.08 0.00 -0.04 1.68 1.51 3a1zA1 LYS 213 HE2 -0.08 -0.08 -0.02 -0.04 2.99 2.77 3a1zA1 LYS 213 HE3 -0.13 0.07 -0.10 -0.04 2.99 2.80 3a1zA1 ILE 214 H 0.04 0.56 -0.15 -0.55 8.25 8.15 3a1zA1 ILE 214 HA -0.05 0.03 0.43 -0.75 4.18 3.83 3a1zA1 ILE 214 HB -0.08 0.16 0.20 -0.04 1.89 2.12 3a1zA1 ILE 214 HG12 -0.08 0.22 -0.00 -0.04 1.49 1.59 3a1zA1 ILE 214 HG13 -0.54 -0.11 0.03 -0.04 1.21 0.55 3a1zA1 ILE 214 HG23 -0.35 -0.05 -0.03 -0.04 0.93 0.47 3a1zA1 ILE 214 HD13 -0.06 -0.04 -0.14 -0.04 0.88 0.60 3a1zA1 LEU 215 H 0.25 0.29 -0.34 -0.55 8.37 8.02 3a1zA1 LEU 215 HA -0.01 0.13 0.89 -0.75 4.35 4.61 3a1zA1 LEU 215 HB2 0.00 0.02 -0.30 -0.04 1.64 1.32 3a1zA1 LEU 215 HB3 -0.10 -0.03 -0.11 -0.04 1.64 1.36 3a1zA1 LEU 215 HG -0.33 -0.04 -0.03 -0.04 1.64 1.19 3a1zA1 LEU 215 HD13 -0.11 0.00 0.07 -0.04 0.93 0.86 3a1zA1 LEU 215 HD23 -0.39 -0.01 -0.10 -0.04 0.89 0.35 3a1zA1 PRO 216 HA -0.71 0.16 0.34 -0.51 4.44 3.71 3a1zA1 PRO 216 HB2 -0.13 -0.10 0.06 -0.04 2.28 2.07 3a1zA1 PRO 216 HB3 -0.21 -0.01 0.11 -0.04 2.02 1.87 3a1zA1 PRO 216 HG2 -0.09 0.03 0.07 -0.04 2.03 1.99 3a1zA1 PRO 216 HG3 -0.14 0.04 0.03 -0.04 2.03 1.92 3a1zA1 PRO 216 HD2 -0.13 0.08 0.17 -0.04 3.68 3.76 3a1zA1 PRO 216 HD3 -0.07 0.22 0.20 -0.04 3.65 3.96 3a1zA1 ALA 217 H -0.18 0.93 0.58 -0.55 8.40 9.17 3a1zA1 ALA 217 HA 0.43 0.07 0.47 -0.75 4.34 4.55 3a1zA1 ALA 217 HB3 -0.34 -0.04 -0.06 -0.04 1.41 0.93 3a1zA1 SER 218 H -0.03 0.10 -0.19 -0.55 8.46 7.79 3a1zA1 SER 218 HA 0.08 -0.00 0.31 -0.75 4.49 4.12 3a1zA1 SER 218 HB2 -0.00 0.01 0.08 -0.04 3.95 3.99 3a1zA1 SER 218 HB3 -0.04 -0.07 0.09 -0.04 3.93 3.87 3a1zA1 SER 219 H -0.06 0.60 -0.57 -0.55 8.46 7.89 3a1zA1 SER 219 HA -0.15 0.02 0.29 -0.75 4.49 3.90 3a1zA1 SER 219 HB2 -0.51 0.28 -0.03 -0.04 3.95 3.64 3a1zA1 SER 219 HB3 -0.62 -0.00 -0.13 -0.04 3.93 3.14 3a1zA1 PHE 220 H 0.20 0.54 -0.21 -0.55 8.34 8.32 3a1zA1 PHE 220 HA -0.23 0.15 0.34 -0.75 4.62 4.12 3a1zA1 PHE 220 HB2 0.20 0.06 0.05 -0.04 3.15 3.42 3a1zA1 PHE 220 HB3 -0.44 -0.11 0.04 -0.04 3.06 2.51 3a1zA1 PHE 220 HD2 -0.03 -0.01 -0.04 -0.04 7.28 7.17 3a1zA1 PHE 220 HE2 -0.10 0.11 -0.14 -0.04 7.38 7.21 3a1zA1 PHE 220 HZ -0.14 0.07 -0.27 -0.04 7.32 6.95 3a1zA1 PHE 221 H 0.24 0.36 -0.24 -0.55 8.34 8.15 3a1zA1 PHE 221 HA 0.03 0.11 0.43 -0.75 4.62 4.45 3a1zA1 PHE 221 HB2 0.09 0.01 -0.07 -0.04 3.15 3.14 3a1zA1 PHE 221 HB3 0.05 -0.26 0.05 -0.04 3.06 2.85 3a1zA1 PHE 221 HD2 0.15 -0.04 -0.41 -0.04 7.28 6.93 3a1zA1 PHE 221 HE2 -0.11 -0.04 -0.15 -0.04 7.38 7.04 3a1zA1 PHE 221 HZ -0.13 -0.02 -0.11 -0.04 7.32 7.01 3a1zA1 GLU 222 H 0.18 -0.03 0.15 -0.55 8.60 8.36 3a1zA1 GLU 222 HA 0.03 0.22 0.02 -0.75 4.29 3.81 3a1zA1 GLU 222 HB2 0.03 0.00 0.04 -0.04 2.09 2.12 3a1zA1 GLU 222 HB3 0.04 0.20 0.02 -0.04 1.99 2.21 3a1zA1 GLU 222 HG2 0.09 -0.15 0.20 -0.04 2.34 2.43 3a1zA1 GLU 222 HG3 0.05 0.00 0.09 -0.04 2.34 2.44