============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. PHE 27 1.000 125.685 56.740 63.131 -99.200 -91.000 PHE 29 1.000 123.420 61.841 66.119 -99.200 -91.000 TYR 32 0.840 122.459 56.849 59.032 -99.200 -91.000 TRP 36 1.040 115.917 58.409 73.119 -99.200 -91.000 TRP6 36 1.020 117.685 57.673 74.496 -99.200 -91.000 TRP 47 1.040 109.073 54.835 68.144 -99.200 -91.000 TRP6 47 1.020 107.251 56.296 67.787 -99.200 -91.000 TYR 57 0.840 110.392 67.545 59.298 -99.200 -91.000 TYR 60 0.840 107.657 63.096 71.286 -99.200 -91.000 PHE 68 1.000 108.946 59.643 78.550 -99.200 -91.000 TYR 80 0.840 121.585 65.692 74.486 -99.200 -91.000 TYR 94 0.840 112.873 54.462 79.182 -99.200 -91.000 PHE 95 1.000 117.637 47.957 74.581 -99.200 -91.000 HIS 99 0.900 114.096 56.269 62.969 -99.200 -91.000 TYR 102 0.840 115.962 64.211 54.812 -99.200 -91.000 TYR 103 0.840 120.465 63.020 51.948 -99.200 -91.000 TYR 108 0.840 118.583 48.547 55.840 -99.200 -91.000 PHE 109 1.000 111.449 52.065 58.628 -99.200 -91.000 PHE 110 1.000 113.411 51.381 65.505 -99.200 -91.000 TRP 113 1.040 118.128 47.778 68.154 -99.200 -91.000 TRP6 113 1.020 116.175 47.771 69.492 -99.200 -91.000 TYR 132 0.840 118.867 37.176 106.572 -99.200 -91.000 TYR 155 0.840 117.976 43.148 96.090 -99.200 -91.000 PHE 156 1.000 112.996 49.725 94.626 -99.200 -91.000 TRP 164 1.040 128.195 31.811 95.493 -99.200 -91.000 TRP6 164 1.020 127.494 31.041 97.616 -99.200 -91.000 HIS 174 0.900 122.416 26.359 88.493 -99.200 -91.000 PHE 176 1.000 117.982 29.755 91.644 -99.200 -91.000 TYR 185 0.840 113.141 44.459 92.553 -99.200 -91.000 TRP 198 1.040 131.198 24.439 103.391 -99.200 -91.000 TRP6 198 1.020 129.415 23.450 104.590 -99.200 -91.000 HIS 209 0.900 121.205 47.660 96.772 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a1wH1 ASP 1 HA 0.01 -0.10 0.21 -0.75 4.63 4.00 2a1wH1 ASP 1 HB2 0.01 0.12 -0.01 -0.04 2.71 2.79 2a1wH1 ASP 1 HB3 0.01 -0.05 0.05 -0.04 2.70 2.67 2a1wH1 VAL 2 H -0.01 0.04 0.12 -0.55 8.24 7.84 2a1wH1 VAL 2 HA 0.09 0.25 0.81 -0.75 4.13 4.53 2a1wH1 VAL 2 HB -0.11 -0.04 0.10 -0.04 2.12 2.03 2a1wH1 VAL 2 HG13 -0.41 -0.02 -0.16 -0.04 0.97 0.34 2a1wH1 VAL 2 HG23 -0.08 0.01 -0.04 -0.04 0.95 0.81 2a1wH1 LYS 3 H 0.12 0.51 0.33 -0.55 8.42 8.83 2a1wH1 LYS 3 HA 0.03 0.13 0.84 -0.75 4.32 4.56 2a1wH1 LYS 3 HB2 0.03 0.10 -0.28 -0.04 1.87 1.69 2a1wH1 LYS 3 HB3 0.03 -0.06 -0.11 -0.04 1.79 1.61 2a1wH1 LYS 3 HG2 0.03 -0.03 0.04 -0.04 1.46 1.46 2a1wH1 LYS 3 HG3 0.02 0.05 -0.09 -0.04 1.46 1.40 2a1wH1 LYS 3 HD2 0.02 -0.04 -0.14 -0.04 1.69 1.49 2a1wH1 LYS 3 HD3 0.02 -0.01 -0.06 -0.04 1.68 1.59 2a1wH1 LYS 3 HE2 0.02 0.01 -0.11 -0.04 2.99 2.87 2a1wH1 LYS 3 HE3 0.01 -0.04 -0.08 -0.04 2.99 2.85 2a1wH1 LEU 4 H 0.04 0.27 0.12 -0.55 8.37 8.26 2a1wH1 LEU 4 HA 0.01 0.49 0.99 -0.75 4.35 5.09 2a1wH1 LEU 4 HB2 0.03 0.01 -0.10 -0.04 1.64 1.53 2a1wH1 LEU 4 HB3 -0.03 -0.05 -0.10 -0.04 1.64 1.42 2a1wH1 LEU 4 HG 0.00 -0.06 -0.43 -0.04 1.64 1.12 2a1wH1 LEU 4 HD13 -0.07 -0.03 -0.31 -0.04 0.93 0.48 2a1wH1 LEU 4 HD23 0.14 0.04 -0.09 -0.04 0.89 0.94 2a1wH1 VAL 5 H -0.01 0.54 0.26 -0.55 8.24 8.48 2a1wH1 VAL 5 HA 0.05 0.02 1.17 -0.75 4.13 4.62 2a1wH1 VAL 5 HB 0.03 0.03 -0.02 -0.04 2.12 2.12 2a1wH1 VAL 5 HG13 0.00 -0.01 0.01 -0.04 0.97 0.93 2a1wH1 VAL 5 HG23 0.03 0.01 -0.06 -0.04 0.95 0.89 2a1wH1 GLU 6 H 0.08 -0.04 0.24 -0.55 8.60 8.33 2a1wH1 GLU 6 HA 0.15 0.34 0.86 -0.75 4.29 4.90 2a1wH1 GLU 6 HB2 0.12 -0.07 -0.00 -0.04 2.09 2.10 2a1wH1 GLU 6 HB3 0.24 0.02 0.13 -0.04 1.99 2.34 2a1wH1 GLU 6 HG2 0.35 0.22 0.08 -0.04 2.34 2.94 2a1wH1 GLU 6 HG3 0.11 0.06 -0.02 -0.04 2.34 2.45 2a1wH1 SER 7 H 0.16 0.37 0.44 -0.55 8.46 8.89 2a1wH1 SER 7 HA 0.04 0.03 0.43 -0.75 4.49 4.24 2a1wH1 SER 7 HB2 0.03 -0.04 0.17 -0.04 3.95 4.07 2a1wH1 SER 7 HB3 0.04 0.18 0.07 -0.04 3.93 4.18 2a1wH1 GLY 8 H 0.00 0.20 0.21 -0.55 8.43 8.30 2a1wH1 GLY 8 HA2 -0.02 0.04 0.37 -0.51 4.01 3.89 2a1wH1 GLY 8 HA3 -0.03 0.27 0.84 -0.51 4.01 4.58 2a1wH1 GLY 9 H -0.03 -0.06 -0.09 -0.55 8.43 7.70 2a1wH1 GLY 9 HA2 -0.11 0.06 0.47 -0.51 4.01 3.92 2a1wH1 GLY 9 HA3 -0.05 0.01 0.12 -0.51 4.01 3.58 2a1wH1 GLY 10 H -0.06 0.20 0.29 -0.55 8.43 8.31 2a1wH1 GLY 10 HA2 -0.03 0.07 0.43 -0.51 4.01 3.96 2a1wH1 GLY 10 HA3 -0.04 0.07 0.40 -0.51 4.01 3.93 2a1wH1 LEU 11 H -0.01 0.16 0.20 -0.55 8.37 8.17 2a1wH1 LEU 11 HA 0.03 0.28 1.01 -0.75 4.35 4.91 2a1wH1 LEU 11 HB2 0.03 -0.02 0.09 -0.04 1.64 1.69 2a1wH1 LEU 11 HB3 0.03 -0.02 0.17 -0.04 1.64 1.77 2a1wH1 LEU 11 HG 0.09 -0.03 -0.26 -0.04 1.64 1.40 2a1wH1 LEU 11 HD13 0.20 0.05 -0.02 -0.04 0.93 1.12 2a1wH1 LEU 11 HD23 0.17 0.02 -0.07 -0.04 0.89 0.97 2a1wH1 VAL 12 H 0.04 0.59 0.37 -0.55 8.24 8.69 2a1wH1 VAL 12 HA 0.01 0.13 0.59 -0.75 4.13 4.10 2a1wH1 VAL 12 HB -0.01 0.03 -0.04 -0.04 2.12 2.06 2a1wH1 VAL 12 HG13 -0.03 0.07 -0.05 -0.04 0.97 0.92 2a1wH1 VAL 12 HG23 -0.02 -0.03 -0.23 -0.04 0.95 0.62 2a1wH1 LYS 13 H 0.01 0.10 0.11 -0.55 8.42 8.09 2a1wH1 LYS 13 HA 0.03 0.33 0.55 -0.75 4.32 4.47 2a1wH1 LYS 13 HB2 0.01 0.02 0.09 -0.04 1.87 1.95 2a1wH1 LYS 13 HB3 0.01 0.01 0.11 -0.04 1.79 1.88 2a1wH1 LYS 13 HG2 0.00 -0.07 0.06 -0.04 1.46 1.41 2a1wH1 LYS 13 HG3 0.00 0.08 -0.22 -0.04 1.46 1.28 2a1wH1 LYS 13 HD2 -0.00 0.02 0.00 -0.04 1.69 1.67 2a1wH1 LYS 13 HD3 0.00 -0.01 0.02 -0.04 1.68 1.65 2a1wH1 LYS 13 HE2 -0.00 -0.04 -0.02 -0.04 2.99 2.88 2a1wH1 LYS 13 HE3 -0.00 0.07 -0.05 -0.04 2.99 2.96 2a1wH1 PRO 14 HA 0.02 0.16 0.33 -0.51 4.44 4.43 2a1wH1 PRO 14 HB2 0.00 0.03 0.03 -0.04 2.28 2.30 2a1wH1 PRO 14 HB3 0.01 -0.01 0.11 -0.04 2.02 2.08 2a1wH1 PRO 14 HG2 0.00 0.01 0.02 -0.04 2.03 2.02 2a1wH1 PRO 14 HG3 0.02 -0.01 -0.11 -0.04 2.03 1.89 2a1wH1 PRO 14 HD2 0.00 0.12 0.06 -0.04 3.68 3.82 2a1wH1 PRO 14 HD3 0.02 0.13 -0.43 -0.04 3.65 3.32 2a1wH1 GLY 15 H 0.01 0.82 0.23 -0.55 8.43 8.95 2a1wH1 GLY 15 HA2 0.00 -0.04 0.34 -0.51 4.01 3.80 2a1wH1 GLY 15 HA3 -0.00 0.11 0.59 -0.51 4.01 4.20 2a1wH1 GLY 16 H -0.00 0.37 -0.29 -0.55 8.43 7.96 2a1wH1 GLY 16 HA2 -0.02 0.09 0.53 -0.51 4.01 4.11 2a1wH1 GLY 16 HA3 -0.01 0.08 0.32 -0.51 4.01 3.89 2a1wH1 SER 17 H -0.04 0.19 0.22 -0.55 8.46 8.29 2a1wH1 SER 17 HA -0.06 0.25 0.97 -0.75 4.49 4.88 2a1wH1 SER 17 HB2 -0.05 -0.07 0.07 -0.04 3.95 3.86 2a1wH1 SER 17 HB3 -0.07 0.04 0.11 -0.04 3.93 3.97 2a1wH1 LEU 18 H -0.14 0.71 0.38 -0.55 8.37 8.78 2a1wH1 LEU 18 HA -0.11 0.07 0.52 -0.75 4.35 4.08 2a1wH1 LEU 18 HB2 -0.12 0.09 -0.34 -0.04 1.64 1.23 2a1wH1 LEU 18 HB3 -0.22 -0.06 -0.12 -0.04 1.64 1.19 2a1wH1 LEU 18 HG -0.17 0.04 -0.05 -0.04 1.64 1.42 2a1wH1 LEU 18 HD13 -0.08 0.03 0.06 -0.04 0.93 0.89 2a1wH1 LEU 18 HD23 -0.16 -0.04 -0.07 -0.04 0.89 0.58 2a1wH1 ARG 19 H -0.13 0.29 0.16 -0.55 8.46 8.23 2a1wH1 ARG 19 HA -0.21 0.21 0.98 -0.75 4.34 4.56 2a1wH1 ARG 19 HB2 -0.12 -0.00 -0.06 -0.04 1.90 1.68 2a1wH1 ARG 19 HB3 -0.09 -0.01 0.10 -0.04 1.80 1.75 2a1wH1 ARG 19 HG2 -0.05 0.15 -0.23 -0.04 1.67 1.49 2a1wH1 ARG 19 HG3 -0.12 -0.05 -0.08 -0.04 1.67 1.39 2a1wH1 ARG 19 HD2 -0.14 -0.01 -0.07 -0.04 3.22 2.96 2a1wH1 ARG 19 HD3 -0.08 -0.00 -0.15 -0.04 3.22 2.94 2a1wH1 LEU 20 H -0.32 0.51 0.24 -0.55 8.37 8.25 2a1wH1 LEU 20 HA -0.11 0.26 0.89 -0.75 4.35 4.63 2a1wH1 LEU 20 HB2 -0.93 -0.05 0.06 -0.04 1.64 0.68 2a1wH1 LEU 20 HB3 -0.39 -0.02 0.02 -0.04 1.64 1.21 2a1wH1 LEU 20 HG -0.54 0.02 -0.13 -0.04 1.64 0.95 2a1wH1 LEU 20 HD13 -0.76 -0.00 -0.11 -0.04 0.93 0.01 2a1wH1 LEU 20 HD23 -0.22 0.01 -0.36 -0.04 0.89 0.28 2a1wH1 SER 21 H 0.16 0.55 0.40 -0.55 8.46 9.03 2a1wH1 SER 21 HA 0.34 0.20 1.03 -0.75 4.49 5.31 2a1wH1 SER 21 HB2 0.15 0.03 -0.17 -0.04 3.95 3.92 2a1wH1 SER 21 HB3 0.13 -0.03 -0.04 -0.04 3.93 3.95 2a1wH1 CYS 22 H 0.11 0.82 0.37 -0.55 8.50 9.26 2a1wH1 CYS 22 HA 0.04 0.31 1.05 -0.75 4.58 5.23 2a1wH1 CYS 22 HB2 -0.32 -0.06 -0.16 -0.04 2.97 2.38 2a1wH1 CYS 22 HB3 -0.22 -0.02 0.09 -0.04 2.97 2.77 2a1wH1 ALA 23 H -0.04 0.55 0.29 -0.55 8.40 8.65 2a1wH1 ALA 23 HA -0.21 0.20 0.93 -0.75 4.34 4.51 2a1wH1 ALA 23 HB3 -0.07 0.01 0.08 -0.04 1.41 1.39 2a1wH1 ALA 24 H -0.34 0.43 0.36 -0.55 8.40 8.30 2a1wH1 ALA 24 HA -0.01 0.31 1.05 -0.75 4.34 4.93 2a1wH1 ALA 24 HB3 -0.43 -0.01 0.05 -0.04 1.41 0.98 2a1wH1 SER 25 H 0.15 0.41 0.34 -0.55 8.46 8.81 2a1wH1 SER 25 HA -0.07 0.03 0.70 -0.75 4.49 4.40 2a1wH1 SER 25 HB2 -0.00 -0.00 0.06 -0.04 3.95 3.97 2a1wH1 SER 25 HB3 -0.04 0.10 -0.10 -0.04 3.93 3.86 2a1wH1 GLY 26 H 0.02 0.12 0.19 -0.55 8.43 8.22 2a1wH1 GLY 26 HA2 0.07 0.01 0.32 -0.51 4.01 3.90 2a1wH1 GLY 26 HA3 0.12 0.38 0.64 -0.51 4.01 4.63 2a1wH1 PHE 27 H 0.01 0.17 -0.02 -0.55 8.34 7.95 2a1wH1 PHE 27 HA 0.04 0.10 0.39 -0.75 4.62 4.39 2a1wH1 PHE 27 HB2 -0.01 -0.03 0.04 -0.04 3.15 3.11 2a1wH1 PHE 27 HB3 -0.04 0.19 -0.19 -0.04 3.06 2.98 2a1wH1 PHE 27 HD2 -0.21 0.05 -0.37 -0.04 7.28 6.70 2a1wH1 PHE 27 HE2 -0.11 0.04 -0.11 -0.04 7.38 7.16 2a1wH1 PHE 27 HZ 0.09 0.03 -0.13 -0.04 7.32 7.27 2a1wH1 THR 28 H 0.24 0.19 0.07 -0.55 8.28 8.22 2a1wH1 THR 28 HA 0.00 0.08 0.64 -0.75 4.39 4.35 2a1wH1 THR 28 HB 0.19 0.02 0.18 -0.04 4.32 4.67 2a1wH1 THR 28 HG23 0.06 -0.03 -0.07 -0.04 1.22 1.14 2a1wH1 PHE 29 H -0.05 0.25 0.25 -0.55 8.34 8.24 2a1wH1 PHE 29 HA -0.42 0.09 0.19 -0.75 4.62 3.72 2a1wH1 PHE 29 HB2 -0.44 0.09 0.12 -0.04 3.15 2.88 2a1wH1 PHE 29 HB3 -0.17 -0.01 0.17 -0.04 3.06 3.00 2a1wH1 PHE 29 HD2 -0.15 -0.04 -0.06 -0.04 7.28 6.99 2a1wH1 PHE 29 HE2 -0.04 -0.02 -0.26 -0.04 7.38 7.02 2a1wH1 PHE 29 HZ -0.08 -0.02 -0.39 -0.04 7.32 6.79 2a1wH1 ARG 30 H 0.04 0.07 -0.08 -0.55 8.46 7.94 2a1wH1 ARG 30 HA -0.23 0.24 0.39 -0.75 4.34 3.99 2a1wH1 ARG 30 HB2 -0.05 0.06 0.09 -0.04 1.90 1.96 2a1wH1 ARG 30 HB3 0.00 -0.03 0.09 -0.04 1.80 1.82 2a1wH1 ARG 30 HG2 0.03 -0.07 -0.05 -0.04 1.67 1.53 2a1wH1 ARG 30 HG3 0.01 0.02 -0.24 -0.04 1.67 1.43 2a1wH1 ARG 30 HD2 -0.00 0.01 -0.03 -0.04 3.22 3.15 2a1wH1 ARG 30 HD3 0.02 0.01 -0.03 -0.04 3.22 3.18 2a1wH1 ASN 31 H 0.11 0.30 -0.55 -0.55 8.53 7.84 2a1wH1 ASN 31 HA 0.06 0.09 0.70 -0.75 4.76 4.85 2a1wH1 ASN 31 HB2 0.11 0.20 0.08 -0.04 2.88 3.24 2a1wH1 ASN 31 HB3 -0.15 -0.07 0.08 -0.04 2.79 2.61 2a1wH1 ASN 31 HD21 -0.04 0.00 -0.01 -0.04 7.03 6.94 2a1wH1 ASN 31 HD22 0.05 0.02 0.02 -0.04 7.74 7.79 2a1wH1 TYR 32 H 0.13 0.49 -0.13 -0.55 8.29 8.22 2a1wH1 TYR 32 HA 0.02 0.20 0.96 -0.75 4.56 4.98 2a1wH1 TYR 32 HB2 0.17 0.06 0.03 -0.04 3.06 3.28 2a1wH1 TYR 32 HB3 0.03 0.08 -0.12 -0.04 2.98 2.93 2a1wH1 TYR 32 HD2 0.16 0.14 -0.22 -0.04 7.15 7.18 2a1wH1 TYR 32 HE2 0.16 -0.02 -0.08 -0.04 6.85 6.87 2a1wH1 GLY 33 H -0.06 0.45 0.30 -0.55 8.43 8.57 2a1wH1 GLY 33 HA2 -0.09 0.14 0.68 -0.51 4.01 4.23 2a1wH1 GLY 33 HA3 -0.29 -0.07 0.40 -0.51 4.01 3.54 2a1wH1 MET 34 H -0.00 0.62 0.34 -0.55 8.47 8.88 2a1wH1 MET 34 HA -0.02 0.14 1.07 -0.75 4.52 4.97 2a1wH1 MET 34 HB2 0.01 -0.05 0.03 -0.04 2.15 2.10 2a1wH1 MET 34 HB3 -0.06 0.04 -0.02 -0.04 2.03 1.95 2a1wH1 MET 34 HG2 -0.14 0.14 -0.32 -0.04 2.63 2.27 2a1wH1 MET 34 HG3 0.09 -0.02 -0.14 -0.04 2.56 2.44 2a1wH1 MET 34 HE3 0.03 0.01 -0.26 -0.04 2.10 1.85 2a1wH1 SER 35 H 0.06 0.76 0.40 -0.55 8.46 9.14 2a1wH1 SER 35 HA 0.26 0.22 1.05 -0.75 4.49 5.27 2a1wH1 SER 35 HB2 0.04 -0.06 0.01 -0.04 3.95 3.90 2a1wH1 SER 35 HB3 0.39 0.05 0.17 -0.04 3.93 4.50 2a1wH1 TRP 36 H 0.27 0.39 0.35 -0.55 7.97 8.43 2a1wH1 TRP 36 HA -0.01 0.30 0.89 -0.75 4.62 5.04 2a1wH1 TRP 36 HB2 0.04 -0.10 0.06 -0.04 3.23 3.19 2a1wH1 TRP 36 HB3 0.11 0.05 -0.03 -0.04 3.23 3.31 2a1wH1 TRP 36 HD1 0.07 -0.06 -0.19 -0.04 7.22 7.00 2a1wH1 TRP 36 HE1 0.06 0.18 -0.40 -0.04 10.20 10.00 2a1wH1 TRP 36 HE3 0.13 0.14 -0.30 -0.04 7.59 7.52 2a1wH1 TRP 36 HZ2 0.02 0.09 -0.50 -0.04 7.44 7.01 2a1wH1 TRP 36 HZ3 0.05 -0.00 -0.24 -0.04 7.13 6.90 2a1wH1 TRP 36 HH2 0.01 -0.03 -0.44 -0.04 7.19 6.70 2a1wH1 VAL 37 H 0.23 0.71 0.21 -0.55 8.24 8.83 2a1wH1 VAL 37 HA 0.12 0.16 0.95 -0.75 4.13 4.60 2a1wH1 VAL 37 HB -0.02 -0.03 -0.08 -0.04 2.12 1.95 2a1wH1 VAL 37 HG13 0.27 0.02 -0.31 -0.04 0.97 0.91 2a1wH1 VAL 37 HG23 -0.43 -0.02 -0.32 -0.04 0.95 0.15 2a1wH1 ARG 38 H 0.07 0.64 0.28 -0.55 8.46 8.90 2a1wH1 ARG 38 HA -0.10 0.26 1.12 -0.75 4.34 4.86 2a1wH1 ARG 38 HB2 -0.55 0.04 -0.17 -0.04 1.90 1.18 2a1wH1 ARG 38 HB3 -1.11 -0.04 -0.14 -0.04 1.80 0.47 2a1wH1 ARG 38 HG2 -0.10 -0.03 -0.08 -0.04 1.67 1.42 2a1wH1 ARG 38 HG3 -0.04 -0.01 0.12 -0.04 1.67 1.69 2a1wH1 ARG 38 HD2 -0.02 -0.05 -0.12 -0.04 3.22 2.99 2a1wH1 ARG 38 HD3 -0.13 0.04 -0.24 -0.04 3.22 2.84 2a1wH1 GLN 39 H -0.01 0.70 0.30 -0.55 8.47 8.92 2a1wH1 GLN 39 HA 0.11 0.38 1.00 -0.75 4.36 5.10 2a1wH1 GLN 39 HB2 0.37 -0.03 -0.05 -0.04 2.15 2.39 2a1wH1 GLN 39 HB3 0.18 -0.06 0.15 -0.04 2.02 2.25 2a1wH1 GLN 39 HG2 0.11 -0.01 -0.22 -0.04 2.40 2.25 2a1wH1 GLN 39 HG3 0.12 0.10 -0.26 -0.04 2.39 2.30 2a1wH1 GLN 39 HE21 0.05 -0.06 -0.02 -0.04 6.97 6.91 2a1wH1 GLN 39 HE22 0.07 0.18 0.02 -0.04 7.69 7.93 2a1wH1 THR 40 H 0.06 0.53 0.15 -0.55 8.28 8.47 2a1wH1 THR 40 HA 0.03 0.25 0.55 -0.75 4.39 4.47 2a1wH1 THR 40 HB 0.05 0.07 0.17 -0.04 4.32 4.57 2a1wH1 THR 40 HG23 0.03 0.07 -0.02 -0.04 1.22 1.25 2a1wH1 PRO 41 HA 0.05 0.11 0.46 -0.51 4.44 4.55 2a1wH1 PRO 41 HB2 0.07 -0.01 0.04 -0.04 2.28 2.33 2a1wH1 PRO 41 HB3 0.08 0.03 0.09 -0.04 2.02 2.18 2a1wH1 PRO 41 HG2 0.09 0.04 0.07 -0.04 2.03 2.19 2a1wH1 PRO 41 HG3 0.08 0.04 0.05 -0.04 2.03 2.15 2a1wH1 PRO 41 HD2 0.06 0.11 0.25 -0.04 3.68 4.06 2a1wH1 PRO 41 HD3 0.06 0.27 0.17 -0.04 3.65 4.11 2a1wH1 GLU 42 H 0.05 0.06 -0.37 -0.55 8.60 7.79 2a1wH1 GLU 42 HA 0.04 0.12 0.45 -0.75 4.29 4.15 2a1wH1 GLU 42 HB2 0.04 -0.13 -0.02 -0.04 2.09 1.94 2a1wH1 GLU 42 HB3 0.04 0.04 0.10 -0.04 1.99 2.13 2a1wH1 GLU 42 HG2 0.05 -0.06 0.04 -0.04 2.34 2.33 2a1wH1 GLU 42 HG3 0.04 0.02 0.03 -0.04 2.34 2.39 2a1wH1 LYS 43 H 0.05 0.70 -0.40 -0.55 8.42 8.23 2a1wH1 LYS 43 HA 0.06 0.09 0.23 -0.75 4.32 3.95 2a1wH1 LYS 43 HB2 0.04 0.36 0.25 -0.04 1.87 2.48 2a1wH1 LYS 43 HB3 0.04 -0.08 0.14 -0.04 1.79 1.85 2a1wH1 LYS 43 HG2 0.03 -0.04 0.01 -0.04 1.46 1.42 2a1wH1 LYS 43 HG3 0.04 -0.04 0.04 -0.04 1.46 1.47 2a1wH1 LYS 43 HD2 0.05 0.07 -0.13 -0.04 1.69 1.64 2a1wH1 LYS 43 HD3 0.04 0.04 -0.13 -0.04 1.68 1.58 2a1wH1 LYS 43 HE2 0.04 0.00 -0.02 -0.04 2.99 2.97 2a1wH1 LYS 43 HE3 0.03 -0.04 -0.01 -0.04 2.99 2.93 2a1wH1 ARG 44 H 0.05 -0.04 -0.28 -0.55 8.46 7.64 2a1wH1 ARG 44 HA 0.06 0.07 0.46 -0.75 4.34 4.18 2a1wH1 ARG 44 HB2 0.05 -0.10 0.06 -0.04 1.90 1.88 2a1wH1 ARG 44 HB3 0.06 0.09 -0.06 -0.04 1.80 1.84 2a1wH1 ARG 44 HG2 0.05 0.02 -0.07 -0.04 1.67 1.63 2a1wH1 ARG 44 HG3 0.04 -0.01 -0.01 -0.04 1.67 1.65 2a1wH1 ARG 44 HD2 0.05 0.01 0.00 -0.04 3.22 3.24 2a1wH1 ARG 44 HD3 0.05 0.02 0.02 -0.04 3.22 3.28 2a1wH1 LEU 45 H 0.10 0.13 0.22 -0.55 8.37 8.27 2a1wH1 LEU 45 HA 0.16 0.35 1.02 -0.75 4.35 5.12 2a1wH1 LEU 45 HB2 0.15 -0.05 0.14 -0.04 1.64 1.84 2a1wH1 LEU 45 HB3 0.25 -0.04 -0.06 -0.04 1.64 1.75 2a1wH1 LEU 45 HG 0.11 0.10 -0.10 -0.04 1.64 1.71 2a1wH1 LEU 45 HD13 0.05 -0.01 -0.03 -0.04 0.93 0.90 2a1wH1 LEU 45 HD23 0.26 0.01 -0.15 -0.04 0.89 0.97 2a1wH1 GLU 46 H 0.15 0.68 0.27 -0.55 8.60 9.15 2a1wH1 GLU 46 HA 0.18 0.13 0.94 -0.75 4.29 4.78 2a1wH1 GLU 46 HB2 0.06 -0.05 0.02 -0.04 2.09 2.09 2a1wH1 GLU 46 HB3 0.10 0.04 0.01 -0.04 1.99 2.10 2a1wH1 GLU 46 HG2 0.08 0.03 -0.21 -0.04 2.34 2.19 2a1wH1 GLU 46 HG3 0.07 -0.00 -0.44 -0.04 2.34 1.94 2a1wH1 TRP 47 H 0.38 0.13 0.11 -0.55 7.97 8.05 2a1wH1 TRP 47 HA 0.09 0.08 0.68 -0.75 4.62 4.72 2a1wH1 TRP 47 HB2 0.16 0.02 0.07 -0.04 3.23 3.45 2a1wH1 TRP 47 HB3 0.09 -0.02 0.09 -0.04 3.23 3.35 2a1wH1 TRP 47 HD1 0.10 0.03 -0.01 -0.04 7.22 7.30 2a1wH1 TRP 47 HE1 0.06 0.10 -0.23 -0.04 10.20 10.09 2a1wH1 TRP 47 HE3 0.05 -0.03 -0.16 -0.04 7.59 7.41 2a1wH1 TRP 47 HZ2 -0.04 0.01 -0.24 -0.04 7.44 7.13 2a1wH1 TRP 47 HZ3 0.03 -0.00 -0.39 -0.04 7.13 6.73 2a1wH1 TRP 47 HH2 -0.03 -0.06 -0.56 -0.04 7.19 6.50 2a1wH1 VAL 48 H -0.58 0.40 0.42 -0.55 8.24 7.93 2a1wH1 VAL 48 HA -0.32 0.13 0.93 -0.75 4.13 4.12 2a1wH1 VAL 48 HB 0.07 0.04 -0.12 -0.04 2.12 2.07 2a1wH1 VAL 48 HG13 0.29 -0.01 -0.19 -0.04 0.97 1.02 2a1wH1 VAL 48 HG23 0.03 0.03 -0.25 -0.04 0.95 0.72 2a1wH1 ALA 49 H -0.68 0.26 0.37 -0.55 8.40 7.81 2a1wH1 ALA 49 HA -0.46 0.28 0.76 -0.75 4.34 4.17 2a1wH1 ALA 49 HB3 0.24 0.02 -0.05 -0.04 1.41 1.59 2a1wH1 ALA 50 H 0.01 0.55 0.41 -0.55 8.40 8.81 2a1wH1 ALA 50 HA 0.36 0.29 0.99 -0.75 4.34 5.22 2a1wH1 ALA 50 HB3 0.49 -0.02 -0.02 -0.04 1.41 1.83 2a1wH1 ILE 51 H 0.24 0.81 0.41 -0.55 8.25 9.16 2a1wH1 ILE 51 HA 0.11 0.31 0.94 -0.75 4.18 4.79 2a1wH1 ILE 51 HB 0.13 -0.03 -0.16 -0.04 1.89 1.78 2a1wH1 ILE 51 HG12 0.03 0.10 -0.05 -0.04 1.49 1.53 2a1wH1 ILE 51 HG13 0.05 0.03 -0.03 -0.04 1.21 1.22 2a1wH1 ILE 51 HG23 0.09 0.02 -0.08 -0.04 0.93 0.93 2a1wH1 ILE 51 HD13 0.08 0.02 -0.14 -0.04 0.88 0.81 2a1wH1 SER 52 H 0.09 0.33 0.18 -0.55 8.46 8.52 2a1wH1 SER 52 HA 0.08 0.10 0.60 -0.75 4.49 4.52 2a1wH1 SER 52 HB2 0.09 -0.05 0.14 -0.04 3.95 4.09 2a1wH1 SER 52 HB3 0.25 0.12 0.12 -0.04 3.93 4.38 2a1wH1 GLY 53 H -0.06 0.12 0.00 -0.55 8.43 7.95 2a1wH1 GLY 53 HA2 -0.17 0.30 0.27 -0.51 4.01 3.90 2a1wH1 GLY 53 HA3 -0.15 0.12 0.10 -0.51 4.01 3.57 2a1wH1 ASN 54 H -0.21 -0.01 -0.15 -0.55 8.53 7.62 2a1wH1 ASN 54 HA -0.13 0.20 0.51 -0.75 4.76 4.59 2a1wH1 ASN 54 HB2 -0.15 0.04 0.15 -0.04 2.88 2.87 2a1wH1 ASN 54 HB3 -0.24 0.06 0.07 -0.04 2.79 2.64 2a1wH1 ASN 54 HD21 0.07 0.02 0.01 -0.04 7.03 7.10 2a1wH1 ASN 54 HD22 -0.31 0.07 0.03 -0.04 7.74 7.49 2a1wH1 SER 55 H -0.09 0.32 -0.61 -0.55 8.46 7.54 2a1wH1 SER 55 HA -0.03 0.09 0.23 -0.75 4.49 4.03 2a1wH1 SER 55 HB2 -0.05 0.16 0.25 -0.04 3.95 4.26 2a1wH1 SER 55 HB3 -0.00 -0.03 0.12 -0.04 3.93 3.97 2a1wH1 LEU 56 H -0.24 -0.01 -0.57 -0.55 8.37 7.01 2a1wH1 LEU 56 HA -0.23 0.14 0.26 -0.75 4.35 3.77 2a1wH1 LEU 56 HB2 -0.74 -0.09 0.03 -0.04 1.64 0.79 2a1wH1 LEU 56 HB3 -0.97 0.02 -0.02 -0.04 1.64 0.63 2a1wH1 LEU 56 HG -0.21 0.03 0.02 -0.04 1.64 1.44 2a1wH1 LEU 56 HD13 -0.15 0.00 -0.02 -0.04 0.93 0.72 2a1wH1 LEU 56 HD23 -0.18 -0.00 0.00 -0.04 0.89 0.67 2a1wH1 TYR 57 H -0.13 -0.06 -0.18 -0.55 8.29 7.36 2a1wH1 TYR 57 HA 0.02 0.24 1.01 -0.75 4.56 5.08 2a1wH1 TYR 57 HB2 0.03 -0.09 0.06 -0.04 3.06 3.02 2a1wH1 TYR 57 HB3 0.03 0.10 -0.00 -0.04 2.98 3.06 2a1wH1 TYR 57 HD2 0.01 0.00 -0.03 -0.04 7.15 7.09 2a1wH1 TYR 57 HE2 0.01 0.02 -0.03 -0.04 6.85 6.80 2a1wH1 THR 58 H 0.10 0.23 0.23 -0.55 8.28 8.29 2a1wH1 THR 58 HA 0.03 0.40 1.13 -0.75 4.39 5.20 2a1wH1 THR 58 HB -0.25 -0.02 0.15 -0.04 4.32 4.16 2a1wH1 THR 58 HG23 0.08 0.02 -0.08 -0.04 1.22 1.20 2a1wH1 SER 59 H -0.22 0.46 0.38 -0.55 8.46 8.54 2a1wH1 SER 59 HA -0.06 0.10 0.58 -0.75 4.49 4.36 2a1wH1 SER 59 HB2 0.24 0.02 0.04 -0.04 3.95 4.21 2a1wH1 SER 59 HB3 0.09 0.10 -0.06 -0.04 3.93 4.02 2a1wH1 TYR 60 H 0.18 0.28 0.22 -0.55 8.29 8.42 2a1wH1 TYR 60 HA -0.45 0.20 0.77 -0.75 4.56 4.33 2a1wH1 TYR 60 HB2 -0.02 -0.03 0.05 -0.04 3.06 3.01 2a1wH1 TYR 60 HB3 -0.13 0.09 0.11 -0.04 2.98 3.01 2a1wH1 TYR 60 HD2 -0.01 0.10 0.04 -0.04 7.15 7.24 2a1wH1 TYR 60 HE2 0.07 -0.09 -0.05 -0.04 6.85 6.74 2a1wH1 PRO 61 HA 0.22 0.18 0.80 -0.51 4.44 5.12 2a1wH1 PRO 61 HB2 0.07 -0.15 0.14 -0.04 2.28 2.30 2a1wH1 PRO 61 HB3 0.25 0.09 0.13 -0.04 2.02 2.45 2a1wH1 PRO 61 HG2 -0.08 -0.10 0.08 -0.04 2.03 1.89 2a1wH1 PRO 61 HG3 -0.06 0.39 0.13 -0.04 2.03 2.46 2a1wH1 PRO 61 HD2 -0.27 0.31 0.25 -0.04 3.68 3.93 2a1wH1 PRO 61 HD3 -1.09 0.07 -0.14 -0.04 3.65 2.46 2a1wH1 ASP 62 H 0.07 0.18 0.17 -0.55 8.40 8.27 2a1wH1 ASP 62 HA 0.02 0.14 0.44 -0.75 4.63 4.48 2a1wH1 ASP 62 HB2 0.03 -0.00 0.10 -0.04 2.71 2.79 2a1wH1 ASP 62 HB3 0.01 0.06 0.09 -0.04 2.70 2.83 2a1wH1 SER 63 H -0.01 0.02 -0.20 -0.55 8.46 7.72 2a1wH1 SER 63 HA -0.06 0.13 0.44 -0.75 4.49 4.25 2a1wH1 SER 63 HB2 -0.07 0.05 0.04 -0.04 3.95 3.93 2a1wH1 SER 63 HB3 -0.02 -0.02 0.07 -0.04 3.93 3.91 2a1wH1 VAL 64 H -0.14 0.07 -0.32 -0.55 8.24 7.30 2a1wH1 VAL 64 HA -0.46 0.28 0.96 -0.75 4.13 4.16 2a1wH1 VAL 64 HB -1.15 -0.05 0.07 -0.04 2.12 0.95 2a1wH1 VAL 64 HG13 -0.42 -0.01 -0.17 -0.04 0.97 0.33 2a1wH1 VAL 64 HG23 -0.14 0.02 -0.01 -0.04 0.95 0.78 2a1wH1 LYS 65 H -0.11 0.21 0.00 -0.55 8.42 7.97 2a1wH1 LYS 65 HA -0.31 0.00 0.44 -0.75 4.32 3.69 2a1wH1 LYS 65 HB2 0.02 0.16 0.08 -0.04 1.87 2.10 2a1wH1 LYS 65 HB3 -0.03 0.02 0.06 -0.04 1.79 1.80 2a1wH1 LYS 65 HG2 -0.01 0.02 -0.07 -0.04 1.46 1.35 2a1wH1 LYS 65 HG3 0.07 -0.03 0.07 -0.04 1.46 1.53 2a1wH1 LYS 65 HD2 0.09 0.01 -0.05 -0.04 1.69 1.70 2a1wH1 LYS 65 HD3 0.05 -0.01 -0.03 -0.04 1.68 1.65 2a1wH1 LYS 65 HE2 0.11 0.00 0.01 -0.04 2.99 3.07 2a1wH1 LYS 65 HE3 0.23 -0.03 0.03 -0.04 2.99 3.18 2a1wH1 GLY 66 H -0.24 0.15 0.17 -0.55 8.43 7.96 2a1wH1 GLY 66 HA2 -0.08 -0.02 0.37 -0.51 4.01 3.76 2a1wH1 GLY 66 HA3 -0.08 0.13 0.61 -0.51 4.01 4.17 2a1wH1 ARG 67 H -0.18 0.47 -0.49 -0.55 8.46 7.72 2a1wH1 ARG 67 HA -0.01 0.11 0.77 -0.75 4.34 4.45 2a1wH1 ARG 67 HB2 -0.30 0.04 0.10 -0.04 1.90 1.70 2a1wH1 ARG 67 HB3 0.02 0.16 0.09 -0.04 1.80 2.03 2a1wH1 ARG 67 HG2 -0.06 -0.05 -0.12 -0.04 1.67 1.40 2a1wH1 ARG 67 HG3 -0.13 0.07 -0.13 -0.04 1.67 1.44 2a1wH1 ARG 67 HD2 -0.05 0.21 0.08 -0.04 3.22 3.42 2a1wH1 ARG 67 HD3 -0.07 -0.09 0.01 -0.04 3.22 3.03 2a1wH1 PHE 68 H -0.14 0.30 0.14 -0.55 8.34 8.08 2a1wH1 PHE 68 HA -0.15 0.36 1.01 -0.75 4.62 5.08 2a1wH1 PHE 68 HB2 -0.22 -0.02 0.02 -0.04 3.15 2.89 2a1wH1 PHE 68 HB3 -0.12 -0.06 -0.14 -0.04 3.06 2.70 2a1wH1 PHE 68 HD2 -0.08 0.04 -0.45 -0.04 7.28 6.74 2a1wH1 PHE 68 HE2 0.04 0.03 -0.11 -0.04 7.38 7.30 2a1wH1 PHE 68 HZ 0.01 -0.01 -0.08 -0.04 7.32 7.19 2a1wH1 THR 69 H -0.04 0.64 0.18 -0.55 8.28 8.50 2a1wH1 THR 69 HA 0.10 0.13 0.94 -0.75 4.39 4.80 2a1wH1 THR 69 HB 0.01 -0.07 0.12 -0.04 4.32 4.34 2a1wH1 THR 69 HG23 0.10 0.01 -0.11 -0.04 1.22 1.17 2a1wH1 ILE 70 H 0.50 0.14 0.05 -0.55 8.25 8.39 2a1wH1 ILE 70 HA 0.23 0.22 0.79 -0.75 4.18 4.67 2a1wH1 ILE 70 HB 0.33 -0.06 0.01 -0.04 1.89 2.14 2a1wH1 ILE 70 HG12 0.29 0.01 -0.15 -0.04 1.49 1.60 2a1wH1 ILE 70 HG13 0.55 0.19 0.07 -0.04 1.21 1.99 2a1wH1 ILE 70 HG23 0.13 -0.00 -0.16 -0.04 0.93 0.86 2a1wH1 ILE 70 HD13 0.37 -0.05 -0.31 -0.04 0.88 0.85 2a1wH1 SER 71 H 0.29 0.54 0.31 -0.55 8.46 9.05 2a1wH1 SER 71 HA 0.16 0.13 0.70 -0.75 4.49 4.73 2a1wH1 SER 71 HB2 0.14 0.09 -0.29 -0.04 3.95 3.85 2a1wH1 SER 71 HB3 0.26 -0.05 -0.09 -0.04 3.93 4.00 2a1wH1 ARG 72 H 0.15 0.27 0.21 -0.55 8.46 8.55 2a1wH1 ARG 72 HA 0.12 0.15 0.72 -0.75 4.34 4.57 2a1wH1 ARG 72 HB2 0.18 0.10 0.10 -0.04 1.90 2.24 2a1wH1 ARG 72 HB3 0.11 0.02 -0.08 -0.04 1.80 1.81 2a1wH1 ARG 72 HG2 0.03 -0.03 -0.07 -0.04 1.67 1.56 2a1wH1 ARG 72 HG3 0.05 -0.07 -0.14 -0.04 1.67 1.47 2a1wH1 ARG 72 HD2 -0.09 0.04 -0.13 -0.04 3.22 3.00 2a1wH1 ARG 72 HD3 -0.11 -0.07 -0.15 -0.04 3.22 2.85 2a1wH1 ASP 73 H 0.14 0.81 0.18 -0.55 8.40 8.98 2a1wH1 ASP 73 HA 0.12 0.13 0.82 -0.75 4.63 4.95 2a1wH1 ASP 73 HB2 0.28 0.11 -0.10 -0.04 2.71 2.95 2a1wH1 ASP 73 HB3 0.15 -0.02 0.14 -0.04 2.70 2.92 2a1wH1 ASN 74 H 0.09 0.24 0.08 -0.55 8.53 8.40 2a1wH1 ASN 74 HA 0.33 0.12 0.35 -0.75 4.76 4.82 2a1wH1 ASN 74 HB2 0.04 0.00 0.12 -0.04 2.88 3.00 2a1wH1 ASN 74 HB3 0.06 -0.01 0.02 -0.04 2.79 2.81 2a1wH1 ASN 74 HD21 -0.10 0.60 0.17 -0.04 7.03 7.66 2a1wH1 ASN 74 HD22 -0.03 -0.08 0.04 -0.04 7.74 7.62 2a1wH1 ALA 75 H 0.06 0.08 -0.05 -0.55 8.40 7.95 2a1wH1 ALA 75 HA 0.03 0.11 0.50 -0.75 4.34 4.22 2a1wH1 ALA 75 HB3 0.03 0.01 0.07 -0.04 1.41 1.48 2a1wH1 LYS 76 H 0.04 0.07 -0.31 -0.55 8.42 7.66 2a1wH1 LYS 76 HA -0.01 0.17 0.51 -0.75 4.32 4.23 2a1wH1 LYS 76 HB2 0.05 -0.09 0.04 -0.04 1.87 1.83 2a1wH1 LYS 76 HB3 0.02 -0.02 -0.00 -0.04 1.79 1.75 2a1wH1 LYS 76 HG2 0.01 0.04 0.07 -0.04 1.46 1.54 2a1wH1 LYS 76 HG3 0.02 0.01 0.02 -0.04 1.46 1.47 2a1wH1 LYS 76 HD2 0.06 -0.02 -0.02 -0.04 1.69 1.67 2a1wH1 LYS 76 HD3 0.13 -0.02 -0.03 -0.04 1.68 1.72 2a1wH1 LYS 76 HE2 0.05 0.02 -0.02 -0.04 2.99 3.00 2a1wH1 LYS 76 HE3 0.03 0.01 -0.02 -0.04 2.99 2.97 2a1wH1 ASN 77 H -0.01 0.13 -0.35 -0.55 8.53 7.75 2a1wH1 ASN 77 HA -0.37 -0.02 0.33 -0.75 4.76 3.94 2a1wH1 ASN 77 HB2 -0.22 0.21 0.05 -0.04 2.88 2.87 2a1wH1 ASN 77 HB3 -0.50 -0.02 0.36 -0.04 2.79 2.59 2a1wH1 ASN 77 HD21 -0.05 -0.08 0.02 -0.04 7.03 6.88 2a1wH1 ASN 77 HD22 -0.07 0.04 -0.29 -0.04 7.74 7.38 2a1wH1 ASN 78 H -0.16 0.19 -0.07 -0.55 8.53 7.94 2a1wH1 ASN 78 HA -0.40 0.35 1.02 -0.75 4.76 4.97 2a1wH1 ASN 78 HB2 -0.18 -0.10 -0.01 -0.04 2.88 2.55 2a1wH1 ASN 78 HB3 -0.83 0.00 -0.12 -0.04 2.79 1.80 2a1wH1 ASN 78 HD21 0.03 0.02 -0.07 -0.04 7.03 6.96 2a1wH1 ASN 78 HD22 0.12 -0.07 -0.08 -0.04 7.74 7.66 2a1wH1 LEU 79 H -0.26 0.71 0.38 -0.55 8.37 8.66 2a1wH1 LEU 79 HA 0.02 0.14 0.93 -0.75 4.35 4.68 2a1wH1 LEU 79 HB2 0.24 0.01 -0.02 -0.04 1.64 1.83 2a1wH1 LEU 79 HB3 -0.07 -0.01 0.11 -0.04 1.64 1.64 2a1wH1 LEU 79 HG 0.36 0.05 -0.28 -0.04 1.64 1.72 2a1wH1 LEU 79 HD13 0.17 0.04 -0.05 -0.04 0.93 1.05 2a1wH1 LEU 79 HD23 -0.62 -0.03 -0.18 -0.04 0.89 0.02 2a1wH1 TYR 80 H 0.24 0.78 0.33 -0.55 8.29 9.09 2a1wH1 TYR 80 HA 0.30 0.28 1.05 -0.75 4.56 5.44 2a1wH1 TYR 80 HB2 0.10 -0.06 -0.05 -0.04 3.06 3.01 2a1wH1 TYR 80 HB3 0.04 0.05 0.03 -0.04 2.98 3.05 2a1wH1 TYR 80 HD2 0.08 0.05 -0.21 -0.04 7.15 7.03 2a1wH1 TYR 80 HE2 0.05 -0.01 -0.19 -0.04 6.85 6.66 2a1wH1 LEU 81 H -0.08 0.58 0.17 -0.55 8.37 8.49 2a1wH1 LEU 81 HA -0.15 0.22 0.65 -0.75 4.35 4.32 2a1wH1 LEU 81 HB2 -1.89 0.02 -0.15 -0.04 1.64 -0.42 2a1wH1 LEU 81 HB3 -1.27 -0.08 0.06 -0.04 1.64 0.31 2a1wH1 LEU 81 HG -0.72 0.02 -0.43 -0.04 1.64 0.47 2a1wH1 LEU 81 HD13 -0.11 0.02 -0.29 -0.04 0.93 0.51 2a1wH1 LEU 81 HD23 -0.68 -0.01 -0.17 -0.04 0.89 -0.01 2a1wH1 GLN 82 H -0.08 0.64 0.14 -0.55 8.47 8.62 2a1wH1 GLN 82 HA -0.18 0.10 0.78 -0.75 4.36 4.30 2a1wH1 GLN 82 HB2 -0.07 -0.03 0.11 -0.04 2.15 2.11 2a1wH1 GLN 82 HB3 -0.06 -0.01 0.25 -0.04 2.02 2.16 2a1wH1 GLN 82 HG2 -0.05 -0.02 -0.04 -0.04 2.40 2.24 2a1wH1 GLN 82 HG3 -0.09 0.07 -0.23 -0.04 2.39 2.11 2a1wH1 GLN 82 HE21 -0.10 -0.07 -0.07 -0.04 6.97 6.69 2a1wH1 GLN 82 HE22 -0.12 0.19 0.02 -0.04 7.69 7.74 2a1wH1 MET 83 H -0.32 0.54 0.40 -0.55 8.47 8.54 2a1wH1 MET 83 HA -0.44 0.19 0.98 -0.75 4.52 4.49 2a1wH1 MET 83 HB2 -0.44 -0.03 0.04 -0.04 2.15 1.68 2a1wH1 MET 83 HB3 -0.54 0.02 -0.07 -0.04 2.03 1.39 2a1wH1 MET 83 HG2 -2.14 -0.00 -0.17 -0.04 2.63 0.27 2a1wH1 MET 83 HG3 -0.86 0.04 -0.26 -0.04 2.56 1.44 2a1wH1 MET 83 HE3 -0.48 0.00 -0.18 -0.04 2.10 1.40 2a1wH1 SER 84 H 0.13 0.42 0.19 -0.55 8.46 8.66 2a1wH1 SER 84 HA -0.02 0.14 0.88 -0.75 4.49 4.74 2a1wH1 SER 84 HB2 -0.01 -0.05 0.03 -0.04 3.95 3.88 2a1wH1 SER 84 HB3 -0.03 -0.03 -0.08 -0.04 3.93 3.75 2a1wH1 SER 85 H -0.00 0.19 0.03 -0.55 8.46 8.14 2a1wH1 SER 85 HA 0.00 0.04 0.28 -0.75 4.49 4.06 2a1wH1 SER 85 HB2 -0.00 -0.06 0.17 -0.04 3.95 4.02 2a1wH1 SER 85 HB3 -0.00 0.01 0.11 -0.04 3.93 4.01 2a1wH1 LEU 86 H 0.02 0.34 -0.16 -0.55 8.37 8.02 2a1wH1 LEU 86 HA 0.09 0.15 0.39 -0.75 4.35 4.22 2a1wH1 LEU 86 HB2 0.02 -0.02 -0.15 -0.04 1.64 1.45 2a1wH1 LEU 86 HB3 0.05 -0.01 -0.16 -0.04 1.64 1.48 2a1wH1 LEU 86 HG 0.04 0.03 -0.38 -0.04 1.64 1.30 2a1wH1 LEU 86 HD13 -0.08 0.01 -0.39 -0.04 0.93 0.44 2a1wH1 LEU 86 HD23 0.05 -0.00 -0.16 -0.04 0.89 0.73 2a1wH1 ARG 87 H 0.06 0.22 0.19 -0.55 8.46 8.38 2a1wH1 ARG 87 HA 0.03 0.17 0.84 -0.75 4.34 4.62 2a1wH1 ARG 87 HB2 0.02 -0.01 0.06 -0.04 1.90 1.93 2a1wH1 ARG 87 HB3 0.02 -0.07 0.14 -0.04 1.80 1.84 2a1wH1 ARG 87 HG2 0.01 0.16 -0.34 -0.04 1.67 1.45 2a1wH1 ARG 87 HG3 -0.00 0.04 -0.03 -0.04 1.67 1.64 2a1wH1 ARG 87 HD2 0.00 -0.07 0.03 -0.04 3.22 3.15 2a1wH1 ARG 87 HD3 0.01 0.06 -0.03 -0.04 3.22 3.22 2a1wH1 SER 88 H 0.03 0.18 0.16 -0.55 8.46 8.28 2a1wH1 SER 88 HA 0.06 0.30 0.45 -0.75 4.49 4.55 2a1wH1 SER 88 HB2 0.05 0.01 0.19 -0.04 3.95 4.16 2a1wH1 SER 88 HB3 0.04 0.05 0.23 -0.04 3.93 4.21 2a1wH1 GLU 89 H 0.04 0.01 -0.50 -0.55 8.60 7.60 2a1wH1 GLU 89 HA 0.05 0.12 0.56 -0.75 4.29 4.26 2a1wH1 GLU 89 HB2 0.02 0.02 0.10 -0.04 2.09 2.20 2a1wH1 GLU 89 HB3 0.02 -0.05 0.06 -0.04 1.99 1.98 2a1wH1 GLU 89 HG2 0.02 -0.05 -0.12 -0.04 2.34 2.15 2a1wH1 GLU 89 HG3 0.01 0.04 -0.20 -0.04 2.34 2.14 2a1wH1 ASP 90 H 0.09 0.66 -0.18 -0.55 8.40 8.42 2a1wH1 ASP 90 HA 0.17 0.15 0.54 -0.75 4.63 4.74 2a1wH1 ASP 90 HB2 0.15 0.05 0.03 -0.04 2.71 2.89 2a1wH1 ASP 90 HB3 0.32 -0.02 0.03 -0.04 2.70 3.00 2a1wH1 THR 91 H 0.11 0.23 -0.35 -0.55 8.28 7.73 2a1wH1 THR 91 HA 0.15 0.12 0.50 -0.75 4.39 4.40 2a1wH1 THR 91 HB 0.10 0.10 0.21 -0.04 4.32 4.69 2a1wH1 THR 91 HG23 0.11 0.02 0.01 -0.04 1.22 1.32 2a1wH1 ALA 92 H 0.20 0.56 0.41 -0.55 8.40 9.02 2a1wH1 ALA 92 HA 0.04 0.06 0.50 -0.75 4.34 4.19 2a1wH1 ALA 92 HB3 -0.16 0.02 -0.36 -0.04 1.41 0.87 2a1wH1 LEU 93 H -0.02 0.71 0.28 -0.55 8.37 8.80 2a1wH1 LEU 93 HA 0.01 0.11 0.82 -0.75 4.35 4.54 2a1wH1 LEU 93 HB2 -0.05 0.01 0.04 -0.04 1.64 1.60 2a1wH1 LEU 93 HB3 -0.08 0.02 0.20 -0.04 1.64 1.74 2a1wH1 LEU 93 HG -0.71 -0.07 -0.32 -0.04 1.64 0.50 2a1wH1 LEU 93 HD13 -0.13 0.04 -0.32 -0.04 0.93 0.48 2a1wH1 LEU 93 HD23 -0.08 0.03 -0.05 -0.04 0.89 0.75 2a1wH1 TYR 94 H 0.17 0.84 0.30 -0.55 8.29 9.05 2a1wH1 TYR 94 HA 0.10 0.13 0.81 -0.75 4.56 4.85 2a1wH1 TYR 94 HB2 -0.01 0.03 0.14 -0.04 3.06 3.17 2a1wH1 TYR 94 HB3 0.13 -0.02 -0.08 -0.04 2.98 2.97 2a1wH1 TYR 94 HD2 -0.03 0.02 -0.13 -0.04 7.15 6.97 2a1wH1 TYR 94 HE2 0.08 0.09 -0.05 -0.04 6.85 6.94 2a1wH1 PHE 95 H 0.33 1.01 0.46 -0.55 8.34 9.58 2a1wH1 PHE 95 HA 0.22 -0.00 0.73 -0.75 4.62 4.81 2a1wH1 PHE 95 HB2 0.21 0.15 0.08 -0.04 3.15 3.54 2a1wH1 PHE 95 HB3 0.17 -0.04 -0.12 -0.04 3.06 3.02 2a1wH1 PHE 95 HD2 0.30 -0.05 -0.23 -0.04 7.28 7.26 2a1wH1 PHE 95 HE2 0.13 0.07 -0.20 -0.04 7.38 7.34 2a1wH1 PHE 95 HZ 0.06 0.02 -0.09 -0.04 7.32 7.26 2a1wH1 CYS 96 H 0.16 0.11 0.19 -0.55 8.50 8.40 2a1wH1 CYS 96 HA -0.68 0.27 0.92 -0.75 4.58 4.33 2a1wH1 CYS 96 HB2 -1.10 0.04 -0.10 -0.04 2.97 1.77 2a1wH1 CYS 96 HB3 -0.21 -0.13 0.10 -0.04 2.97 2.68 2a1wH1 ALA 97 H -0.45 0.63 0.26 -0.55 8.40 8.29 2a1wH1 ALA 97 HA -0.34 0.31 0.99 -0.75 4.34 4.55 2a1wH1 ALA 97 HB3 -1.18 -0.02 -0.13 -0.04 1.41 0.04 2a1wH1 ARG 98 H -0.12 0.38 0.27 -0.55 8.46 8.44 2a1wH1 ARG 98 HA 0.02 0.19 1.05 -0.75 4.34 4.84 2a1wH1 ARG 98 HB2 0.01 0.11 0.01 -0.04 1.90 2.00 2a1wH1 ARG 98 HB3 -0.10 -0.02 0.04 -0.04 1.80 1.68 2a1wH1 ARG 98 HG2 -0.03 -0.14 -0.01 -0.04 1.67 1.44 2a1wH1 ARG 98 HG3 -0.07 0.06 -0.23 -0.04 1.67 1.38 2a1wH1 ARG 98 HD2 -0.65 0.01 -0.07 -0.04 3.22 2.47 2a1wH1 ARG 98 HD3 -0.37 -0.06 -0.02 -0.04 3.22 2.73 2a1wH1 HIS 99 H -0.16 0.44 0.12 -0.55 8.41 8.26 2a1wH1 HIS 99 HA 0.28 -0.30 1.26 -0.75 4.63 5.12 2a1wH1 HIS 99 HB2 0.33 0.10 0.05 -0.04 3.26 3.71 2a1wH1 HIS 99 HB3 0.06 -0.04 0.03 -0.04 3.20 3.20 2a1wH1 HIS 99 HD2 0.09 0.04 0.01 -0.04 6.97 7.06 2a1wH1 HIS 99 HE1 0.19 0.16 -0.43 -0.04 7.75 7.62 2a1wH1 ASP 100 H 0.06 0.04 0.17 -0.55 8.40 8.11 2a1wH1 ASP 100 HA 0.04 0.34 0.99 -0.75 4.63 5.25 2a1wH1 ASP 100 HB2 -0.02 0.17 0.05 -0.04 2.71 2.87 2a1wH1 ASP 100 HB3 0.12 0.10 -0.14 -0.04 2.70 2.74 2a1wH1 ASP 101 H -0.08 0.23 0.15 -0.55 8.40 8.16 2a1wH1 ASP 101 HA -0.50 0.13 0.76 -0.75 4.63 4.26 2a1wH1 ASP 101 HB2 -0.17 0.01 0.12 -0.04 2.71 2.62 2a1wH1 ASP 101 HB3 -0.10 0.21 0.12 -0.04 2.70 2.89 2a1wH1 TYR 102 H -0.01 0.72 0.36 -0.55 8.29 8.81 2a1wH1 TYR 102 HA -0.15 0.03 0.42 -0.75 4.56 4.10 2a1wH1 TYR 102 HB2 -0.12 -0.03 0.16 -0.04 3.06 3.03 2a1wH1 TYR 102 HB3 -0.20 0.01 0.14 -0.04 2.98 2.90 2a1wH1 TYR 102 HD2 -0.51 -0.00 0.01 -0.04 7.15 6.61 2a1wH1 TYR 102 HE2 -0.15 -0.01 0.02 -0.04 6.85 6.68 2a1wH1 TYR 103 H 0.08 0.06 -0.51 -0.55 8.29 7.37 2a1wH1 TYR 103 HA -0.17 0.10 0.96 -0.75 4.56 4.69 2a1wH1 TYR 103 HB2 -0.06 -0.01 0.06 -0.04 3.06 3.00 2a1wH1 TYR 103 HB3 -0.06 0.03 0.01 -0.04 2.98 2.92 2a1wH1 TYR 103 HD2 -0.01 -0.02 -0.01 -0.04 7.15 7.07 2a1wH1 TYR 103 HE2 0.08 -0.01 -0.02 -0.04 6.85 6.86 2a1wH1 GLY 104 H -0.06 0.03 0.14 -0.55 8.43 8.00 2a1wH1 GLY 104 HA2 -0.09 0.05 0.26 -0.51 4.01 3.72 2a1wH1 GLY 104 HA3 -0.06 -0.06 0.33 -0.51 4.01 3.71 2a1wH1 LYS 105 H -0.06 0.02 0.08 -0.55 8.42 7.91 2a1wH1 LYS 105 HA -0.08 -0.02 0.34 -0.75 4.32 3.80 2a1wH1 LYS 105 HB2 -0.08 0.01 0.17 -0.04 1.87 1.93 2a1wH1 LYS 105 HB3 -0.06 0.02 0.08 -0.04 1.79 1.79 2a1wH1 LYS 105 HG2 -0.06 0.07 0.12 -0.04 1.46 1.55 2a1wH1 LYS 105 HG3 -0.12 -0.08 0.14 -0.04 1.46 1.37 2a1wH1 LYS 105 HD2 -0.06 -0.01 0.05 -0.04 1.69 1.63 2a1wH1 LYS 105 HD3 -0.04 0.02 0.04 -0.04 1.68 1.65 2a1wH1 LYS 105 HE2 -0.03 0.03 0.03 -0.04 2.99 2.98 2a1wH1 LYS 105 HE3 -0.06 -0.00 0.04 -0.04 2.99 2.93 2a1wH1 SER 106 H -0.14 0.05 0.14 -0.55 8.46 7.97 2a1wH1 SER 106 HA -0.16 0.30 0.75 -0.75 4.49 4.63 2a1wH1 SER 106 HB2 -0.01 -0.00 0.04 -0.04 3.95 3.94 2a1wH1 SER 106 HB3 -0.05 0.04 -0.16 -0.04 3.93 3.72 2a1wH1 PRO 107 HA -0.49 0.09 0.10 -0.51 4.44 3.63 2a1wH1 PRO 107 HB2 -0.11 0.04 0.08 -0.04 2.28 2.24 2a1wH1 PRO 107 HB3 -0.15 -0.00 0.07 -0.04 2.02 1.90 2a1wH1 PRO 107 HG2 -0.24 0.10 -0.01 -0.04 2.03 1.84 2a1wH1 PRO 107 HG3 -0.12 0.00 0.06 -0.04 2.03 1.93 2a1wH1 PRO 107 HD2 -0.42 0.22 -0.06 -0.04 3.68 3.38 2a1wH1 PRO 107 HD3 -0.20 -0.26 0.11 -0.04 3.65 3.26 2a1wH1 TYR 108 H -0.22 0.03 0.09 -0.55 8.29 7.64 2a1wH1 TYR 108 HA -0.23 -0.07 0.40 -0.75 4.56 3.91 2a1wH1 TYR 108 HB2 -0.05 0.10 -0.07 -0.04 3.06 3.01 2a1wH1 TYR 108 HB3 -0.09 -0.05 0.05 -0.04 2.98 2.85 2a1wH1 TYR 108 HD2 -0.05 -0.02 -0.06 -0.04 7.15 6.98 2a1wH1 TYR 108 HE2 -0.01 -0.03 -0.04 -0.04 6.85 6.72 2a1wH1 PHE 109 H -0.18 0.02 0.04 -0.55 8.34 7.67 2a1wH1 PHE 109 HA -0.05 0.15 0.62 -0.75 4.62 4.58 2a1wH1 PHE 109 HB2 -0.50 -0.01 0.02 -0.04 3.15 2.62 2a1wH1 PHE 109 HB3 -0.72 -0.06 -0.02 -0.04 3.06 2.22 2a1wH1 PHE 109 HD2 -0.13 -0.06 -0.09 -0.04 7.28 6.96 2a1wH1 PHE 109 HE2 -0.10 -0.04 -0.06 -0.04 7.38 7.13 2a1wH1 PHE 109 HZ -0.12 -0.04 -0.05 -0.04 7.32 7.07 2a1wH1 PHE 110 H 0.36 0.04 0.25 -0.55 8.34 8.43 2a1wH1 PHE 110 HA -0.00 0.22 0.37 -0.75 4.62 4.45 2a1wH1 PHE 110 HB2 0.29 0.13 0.13 -0.04 3.15 3.66 2a1wH1 PHE 110 HB3 -0.26 -0.02 -0.08 -0.04 3.06 2.66 2a1wH1 PHE 110 HD2 0.13 0.07 -0.27 -0.04 7.28 7.18 2a1wH1 PHE 110 HE2 0.02 -0.02 -0.15 -0.04 7.38 7.19 2a1wH1 PHE 110 HZ -0.14 -0.02 -0.12 -0.04 7.32 7.01 2a1wH1 ASP 111 H 0.21 0.22 0.21 -0.55 8.40 8.49 2a1wH1 ASP 111 HA 0.22 0.20 0.83 -0.75 4.63 5.13 2a1wH1 ASP 111 HB2 0.04 -0.04 0.04 -0.04 2.71 2.71 2a1wH1 ASP 111 HB3 0.22 0.08 -0.09 -0.04 2.70 2.87 2a1wH1 VAL 112 H 0.08 0.07 0.20 -0.55 8.24 8.04 2a1wH1 VAL 112 HA 0.16 0.23 0.93 -0.75 4.13 4.70 2a1wH1 VAL 112 HB -0.13 -0.10 0.05 -0.04 2.12 1.91 2a1wH1 VAL 112 HG13 -0.02 0.03 -0.11 -0.04 0.97 0.83 2a1wH1 VAL 112 HG23 -0.11 0.01 -0.16 -0.04 0.95 0.66 2a1wH1 TRP 113 H 0.32 0.26 0.17 -0.55 7.97 8.17 2a1wH1 TRP 113 HA -0.05 0.19 1.01 -0.75 4.62 5.01 2a1wH1 TRP 113 HB2 -0.10 0.03 0.04 -0.04 3.23 3.16 2a1wH1 TRP 113 HB3 -0.16 0.05 0.02 -0.04 3.23 3.10 2a1wH1 TRP 113 HD1 -0.02 -0.08 -0.60 -0.04 7.22 6.47 2a1wH1 TRP 113 HE1 0.10 0.18 -0.26 -0.04 10.20 10.18 2a1wH1 TRP 113 HE3 -0.96 0.01 -0.13 -0.04 7.59 6.47 2a1wH1 TRP 113 HZ2 0.13 0.03 -0.11 -0.04 7.44 7.45 2a1wH1 TRP 113 HZ3 -0.37 -0.00 -0.17 -0.04 7.13 6.55 2a1wH1 TRP 113 HH2 -0.04 -0.03 -0.14 -0.04 7.19 6.93 2a1wH1 GLY 114 H 0.20 0.28 0.28 -0.55 8.43 8.64 2a1wH1 GLY 114 HA2 0.13 0.36 0.82 -0.51 4.01 4.82 2a1wH1 GLY 114 HA3 0.16 -0.17 0.45 -0.51 4.01 3.94 2a1wH1 ALA 115 H 0.15 0.04 0.30 -0.55 8.40 8.34 2a1wH1 ALA 115 HA 0.26 0.20 0.75 -0.75 4.34 4.79 2a1wH1 ALA 115 HB3 0.09 0.01 0.13 -0.04 1.41 1.60 2a1wH1 GLY 116 H 0.13 -0.17 0.07 -0.55 8.43 7.91 2a1wH1 GLY 116 HA2 -0.09 0.15 0.31 -0.51 4.01 3.87 2a1wH1 GLY 116 HA3 -0.47 0.18 0.37 -0.51 4.01 3.58 2a1wH1 THR 117 H 0.07 0.48 0.25 -0.55 8.28 8.54 2a1wH1 THR 117 HA 0.01 0.23 0.88 -0.75 4.39 4.75 2a1wH1 THR 117 HB 0.07 -0.02 -0.13 -0.04 4.32 4.20 2a1wH1 THR 117 HG23 0.08 0.04 -0.06 -0.04 1.22 1.23 2a1wH1 THR 118 H -0.00 0.19 0.10 -0.55 8.28 8.02 2a1wH1 THR 118 HA 0.05 0.16 0.87 -0.75 4.39 4.71 2a1wH1 THR 118 HB -0.01 -0.00 0.04 -0.04 4.32 4.31 2a1wH1 THR 118 HG23 0.01 0.01 -0.29 -0.04 1.22 0.90 2a1wH1 VAL 119 H 0.15 0.60 0.40 -0.55 8.24 8.84 2a1wH1 VAL 119 HA -0.03 0.17 0.97 -0.75 4.13 4.47 2a1wH1 VAL 119 HB 0.10 0.08 0.17 -0.04 2.12 2.43 2a1wH1 VAL 119 HG13 -0.09 -0.02 -0.22 -0.04 0.97 0.60 2a1wH1 VAL 119 HG23 -0.39 -0.02 -0.11 -0.04 0.95 0.39 2a1wH1 THR 120 H 0.01 0.65 0.22 -0.55 8.28 8.62 2a1wH1 THR 120 HA 0.09 0.05 0.65 -0.75 4.39 4.43 2a1wH1 THR 120 HB 0.07 0.02 0.07 -0.04 4.32 4.44 2a1wH1 THR 120 HG23 -0.02 0.01 -0.28 -0.04 1.22 0.89 2a1wH1 ALA 121 H 0.10 0.16 -0.02 -0.55 8.40 8.09 2a1wH1 ALA 121 HA 0.06 0.42 0.89 -0.75 4.34 4.96 2a1wH1 ALA 121 HB3 0.06 -0.01 -0.31 -0.04 1.41 1.11 2a1wH1 SER 122 H 0.09 0.72 0.21 -0.55 8.46 8.92 2a1wH1 SER 122 HA 0.04 0.02 0.74 -0.75 4.49 4.55 2a1wH1 SER 122 HB2 0.23 0.03 -0.33 -0.04 3.95 3.84 2a1wH1 SER 122 HB3 0.27 0.13 -0.11 -0.04 3.93 4.18 2a1wH1 SER 123 H -0.03 0.11 0.18 -0.55 8.46 8.17 2a1wH1 SER 123 HA -0.01 0.18 0.74 -0.75 4.49 4.64 2a1wH1 SER 123 HB2 -0.03 0.04 0.13 -0.04 3.95 4.04 2a1wH1 SER 123 HB3 -0.02 0.01 0.10 -0.04 3.93 3.98 2a1wH1 ALA 124 H -0.18 -0.07 -0.12 -0.55 8.40 7.48 2a1wH1 ALA 124 HA -0.20 0.03 0.50 -0.75 4.34 3.91 2a1wH1 ALA 124 HB3 -0.77 0.02 0.07 -0.04 1.41 0.69 2a1wH1 LYS 125 H -0.09 0.06 0.15 -0.55 8.42 7.98 2a1wH1 LYS 125 HA 0.04 0.05 0.36 -0.75 4.32 4.02 2a1wH1 LYS 125 HB2 -0.00 -0.01 0.07 -0.04 1.87 1.88 2a1wH1 LYS 125 HB3 0.03 0.06 0.07 -0.04 1.79 1.90 2a1wH1 LYS 125 HG2 -0.00 0.06 -0.02 -0.04 1.46 1.45 2a1wH1 LYS 125 HG3 -0.02 -0.02 0.08 -0.04 1.46 1.46 2a1wH1 LYS 125 HD2 0.00 -0.01 0.03 -0.04 1.69 1.67 2a1wH1 LYS 125 HD3 0.02 0.01 0.04 -0.04 1.68 1.71 2a1wH1 LYS 125 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 2a1wH1 LYS 125 HE3 -0.01 -0.01 0.03 -0.04 2.99 2.96 2a1wH1 THR 126 H 0.11 0.04 0.11 -0.55 8.28 7.99 2a1wH1 THR 126 HA 0.31 0.13 0.30 -0.75 4.39 4.38 2a1wH1 THR 126 HB 0.09 -0.05 0.11 -0.04 4.32 4.43 2a1wH1 THR 126 HG23 0.12 0.05 -0.14 -0.04 1.22 1.21 2a1wH1 THR 127 H 0.31 0.62 0.34 -0.55 8.28 9.00 2a1wH1 THR 127 HA 0.12 0.15 0.92 -0.75 4.39 4.82 2a1wH1 THR 127 HB 0.16 -0.13 0.06 -0.04 4.32 4.37 2a1wH1 THR 127 HG23 0.06 0.06 0.01 -0.04 1.22 1.31 2a1wH1 PRO 128 HA 0.13 0.04 0.52 -0.51 4.44 4.62 2a1wH1 PRO 128 HB2 0.03 0.09 -0.02 -0.04 2.28 2.34 2a1wH1 PRO 128 HB3 0.10 0.00 0.06 -0.04 2.02 2.14 2a1wH1 PRO 128 HG2 0.04 0.03 0.00 -0.04 2.03 2.06 2a1wH1 PRO 128 HG3 0.05 0.02 0.05 -0.04 2.03 2.11 2a1wH1 PRO 128 HD2 0.07 0.09 0.23 -0.04 3.68 4.03 2a1wH1 PRO 128 HD3 0.09 0.14 0.14 -0.04 3.65 3.98 2a1wH1 PRO 129 HA 0.03 0.25 0.24 -0.51 4.44 4.46 2a1wH1 PRO 129 HB2 -0.14 0.01 -0.25 -0.04 2.28 1.86 2a1wH1 PRO 129 HB3 -0.25 -0.01 -0.16 -0.04 2.02 1.56 2a1wH1 PRO 129 HG2 -0.15 -0.00 -0.15 -0.04 2.03 1.68 2a1wH1 PRO 129 HG3 -0.32 0.01 -0.15 -0.04 2.03 1.53 2a1wH1 PRO 129 HD2 -0.05 0.07 0.08 -0.04 3.68 3.74 2a1wH1 PRO 129 HD3 -0.28 0.10 0.14 -0.04 3.65 3.56 2a1wH1 SER 130 H -0.04 0.65 0.25 -0.55 8.46 8.78 2a1wH1 SER 130 HA -0.20 0.11 0.81 -0.75 4.49 4.45 2a1wH1 SER 130 HB2 -0.14 0.01 0.17 -0.04 3.95 3.95 2a1wH1 SER 130 HB3 -0.63 -0.02 -0.03 -0.04 3.93 3.21 2a1wH1 VAL 131 H -0.33 0.21 0.09 -0.55 8.24 7.66 2a1wH1 VAL 131 HA -0.24 0.30 1.02 -0.75 4.13 4.45 2a1wH1 VAL 131 HB -0.15 -0.02 0.02 -0.04 2.12 1.93 2a1wH1 VAL 131 HG13 -0.13 -0.01 -0.24 -0.04 0.97 0.55 2a1wH1 VAL 131 HG23 -0.15 0.02 -0.26 -0.04 0.95 0.51 2a1wH1 TYR 132 H -0.06 0.68 0.32 -0.55 8.29 8.68 2a1wH1 TYR 132 HA 0.01 0.23 1.02 -0.75 4.56 5.07 2a1wH1 TYR 132 HB2 0.03 -0.07 0.08 -0.04 3.06 3.06 2a1wH1 TYR 132 HB3 0.03 0.08 0.00 -0.04 2.98 3.05 2a1wH1 TYR 132 HD2 0.02 0.02 -0.05 -0.04 7.15 7.10 2a1wH1 TYR 132 HE2 0.02 -0.01 -0.07 -0.04 6.85 6.74 2a1wH1 PRO 133 HA 0.10 0.09 0.56 -0.51 4.44 4.68 2a1wH1 PRO 133 HB2 0.12 0.01 -0.00 -0.04 2.28 2.36 2a1wH1 PRO 133 HB3 0.10 0.08 0.05 -0.04 2.02 2.22 2a1wH1 PRO 133 HG2 0.11 0.01 0.15 -0.04 2.03 2.26 2a1wH1 PRO 133 HG3 0.10 0.06 0.13 -0.04 2.03 2.28 2a1wH1 PRO 133 HD2 0.22 0.08 0.27 -0.04 3.68 4.21 2a1wH1 PRO 133 HD3 0.13 0.18 0.20 -0.04 3.65 4.12 2a1wH1 LEU 134 H 0.14 0.63 0.30 -0.55 8.37 8.90 2a1wH1 LEU 134 HA 0.07 0.15 0.90 -0.75 4.35 4.72 2a1wH1 LEU 134 HB2 0.12 -0.03 -0.09 -0.04 1.64 1.60 2a1wH1 LEU 134 HB3 0.05 -0.01 -0.03 -0.04 1.64 1.61 2a1wH1 LEU 134 HG 0.05 0.00 -0.09 -0.04 1.64 1.57 2a1wH1 LEU 134 HD13 0.09 0.04 -0.26 -0.04 0.93 0.75 2a1wH1 LEU 134 HD23 0.10 -0.03 -0.27 -0.04 0.89 0.65 2a1wH1 ALA 135 H 0.07 0.25 0.07 -0.55 8.40 8.24 2a1wH1 ALA 135 HA -0.05 0.18 0.86 -0.75 4.34 4.57 2a1wH1 ALA 135 HB3 0.21 -0.01 -0.06 -0.04 1.41 1.50 2a1wH1 PRO 136 HA 0.03 0.01 0.51 -0.51 4.44 4.49 2a1wH1 PRO 136 HB2 0.11 0.06 0.00 -0.04 2.28 2.41 2a1wH1 PRO 136 HB3 0.04 -0.01 0.12 -0.04 2.02 2.13 2a1wH1 PRO 136 HG2 0.06 0.04 0.05 -0.04 2.03 2.14 2a1wH1 PRO 136 HG3 -0.06 0.15 0.10 -0.04 2.03 2.17 2a1wH1 PRO 136 HD2 0.22 0.07 0.15 -0.04 3.68 4.08 2a1wH1 PRO 136 HD3 -0.23 0.16 0.21 -0.04 3.65 3.74 2a1wH1 GLY 137 H 0.04 0.06 0.20 -0.55 8.43 8.18 2a1wH1 GLY 137 HA2 0.05 0.11 0.45 -0.51 4.01 4.11 2a1wH1 GLY 137 HA3 0.04 0.01 0.32 -0.51 4.01 3.87 2a1wH1 SER 138 H 0.04 0.15 0.08 -0.55 8.46 8.19 2a1wH1 SER 138 HA 0.05 0.14 0.41 -0.75 4.49 4.33 2a1wH1 SER 138 HB2 0.03 -0.02 0.19 -0.04 3.95 4.11 2a1wH1 SER 138 HB3 0.04 0.45 0.17 -0.04 3.93 4.55 2a1wH1 ALA 139 H 0.04 0.26 0.11 -0.55 8.40 8.26 2a1wH1 ALA 139 HA 0.02 0.08 0.39 -0.75 4.34 4.08 2a1wH1 ALA 139 HB3 0.02 0.02 -0.08 -0.04 1.41 1.33 2a1wH1 ALA 140 H 0.04 0.22 0.17 -0.55 8.40 8.28 2a1wH1 ALA 140 HA 0.02 -0.01 0.39 -0.75 4.34 3.98 2a1wH1 ALA 140 HB3 0.03 0.01 0.11 -0.04 1.41 1.52 2a1wH1 GLN 141 H 0.02 0.05 0.19 -0.55 8.47 8.18 2a1wH1 GLN 141 HA 0.02 0.07 0.58 -0.75 4.36 4.27 2a1wH1 GLN 141 HB2 0.01 -0.05 0.15 -0.04 2.15 2.23 2a1wH1 GLN 141 HB3 0.01 0.03 -0.01 -0.04 2.02 2.01 2a1wH1 GLN 141 HG2 0.01 0.05 0.07 -0.04 2.40 2.50 2a1wH1 GLN 141 HG3 0.01 -0.01 0.11 -0.04 2.39 2.46 2a1wH1 GLN 141 HE21 0.01 -0.01 0.01 -0.04 6.97 6.94 2a1wH1 GLN 141 HE22 0.01 0.01 0.03 -0.04 7.69 7.69 2a1wH1 THR 142 H 0.03 0.15 0.21 -0.55 8.28 8.12 2a1wH1 THR 142 HA 0.03 0.16 1.01 -0.75 4.39 4.83 2a1wH1 THR 142 HB 0.06 0.09 0.01 -0.04 4.32 4.44 2a1wH1 THR 142 HG23 0.08 0.05 -0.09 -0.04 1.22 1.22 2a1wH1 ASN 143 H 0.02 0.22 0.16 -0.55 8.53 8.38 2a1wH1 ASN 143 HA 0.02 0.19 0.80 -0.75 4.76 5.02 2a1wH1 ASN 143 HB2 0.01 -0.25 0.26 -0.04 2.88 2.86 2a1wH1 ASN 143 HB3 0.01 0.05 0.04 -0.04 2.79 2.85 2a1wH1 ASN 143 HD21 -0.00 0.07 0.04 -0.04 7.03 7.09 2a1wH1 ASN 143 HD22 0.00 -0.12 0.10 -0.04 7.74 7.68 2a1wH1 SER 144 H 0.01 0.12 0.17 -0.55 8.46 8.21 2a1wH1 SER 144 HA 0.02 0.12 0.65 -0.75 4.49 4.52 2a1wH1 SER 144 HB2 0.01 -0.01 0.12 -0.04 3.95 4.03 2a1wH1 SER 144 HB3 0.01 0.02 0.14 -0.04 3.93 4.06 2a1wH1 MET 145 H 0.00 0.04 -0.06 -0.55 8.47 7.90 2a1wH1 MET 145 HA -0.01 0.19 0.83 -0.75 4.52 4.78 2a1wH1 MET 145 HB2 -0.01 -0.04 0.01 -0.04 2.15 2.06 2a1wH1 MET 145 HB3 -0.03 0.07 -0.11 -0.04 2.03 1.92 2a1wH1 MET 145 HG2 -0.01 -0.13 -0.20 -0.04 2.63 2.25 2a1wH1 MET 145 HG3 -0.01 0.02 -0.07 -0.04 2.56 2.45 2a1wH1 MET 145 HE3 -0.01 0.03 -0.12 -0.04 2.10 1.95 2a1wH1 VAL 146 H -0.03 0.76 0.17 -0.55 8.24 8.59 2a1wH1 VAL 146 HA -0.04 0.08 0.76 -0.75 4.13 4.19 2a1wH1 VAL 146 HB 0.07 -0.00 -0.14 -0.04 2.12 2.00 2a1wH1 VAL 146 HG13 0.00 0.05 -0.15 -0.04 0.97 0.84 2a1wH1 VAL 146 HG23 -0.00 0.02 -0.02 -0.04 0.95 0.91 2a1wH1 THR 147 H -0.09 0.16 0.11 -0.55 8.28 7.91 2a1wH1 THR 147 HA -0.20 0.26 1.11 -0.75 4.39 4.80 2a1wH1 THR 147 HB -0.07 -0.05 0.10 -0.04 4.32 4.27 2a1wH1 THR 147 HG23 -0.07 0.02 -0.16 -0.04 1.22 0.96 2a1wH1 LEU 148 H -0.34 0.72 0.45 -0.55 8.37 8.65 2a1wH1 LEU 148 HA -0.22 0.22 0.90 -0.75 4.35 4.49 2a1wH1 LEU 148 HB2 -0.46 -0.07 0.05 -0.04 1.64 1.12 2a1wH1 LEU 148 HB3 -0.24 0.05 0.20 -0.04 1.64 1.61 2a1wH1 LEU 148 HG -0.70 -0.03 -0.28 -0.04 1.64 0.59 2a1wH1 LEU 148 HD13 -1.10 -0.01 -0.05 -0.04 0.93 -0.27 2a1wH1 LEU 148 HD23 -1.28 0.02 -0.03 -0.04 0.89 -0.43 2a1wH1 GLY 149 H 0.07 0.59 0.39 -0.55 8.43 8.92 2a1wH1 GLY 149 HA2 0.31 0.09 0.74 -0.51 4.01 4.63 2a1wH1 GLY 149 HA3 0.17 0.04 0.45 -0.51 4.01 4.16 2a1wH1 CYS 150 H 0.38 0.65 0.38 -0.55 8.50 9.36 2a1wH1 CYS 150 HA 0.11 0.26 0.92 -0.75 4.58 5.12 2a1wH1 CYS 150 HB2 -0.14 -0.06 -0.07 -0.04 2.97 2.66 2a1wH1 CYS 150 HB3 -0.08 -0.02 -0.11 -0.04 2.97 2.72 2a1wH1 LEU 151 H 0.11 0.68 0.28 -0.55 8.37 8.89 2a1wH1 LEU 151 HA 0.11 0.13 1.08 -0.75 4.35 4.92 2a1wH1 LEU 151 HB2 0.12 -0.01 -0.02 -0.04 1.64 1.69 2a1wH1 LEU 151 HB3 0.20 0.02 0.12 -0.04 1.64 1.94 2a1wH1 LEU 151 HG 0.17 0.02 -0.31 -0.04 1.64 1.48 2a1wH1 LEU 151 HD13 0.09 0.02 -0.09 -0.04 0.93 0.91 2a1wH1 LEU 151 HD23 0.18 -0.01 -0.08 -0.04 0.89 0.93 2a1wH1 VAL 152 H 0.10 0.88 0.38 -0.55 8.24 9.04 2a1wH1 VAL 152 HA -0.05 0.30 0.94 -0.75 4.13 4.56 2a1wH1 VAL 152 HB 0.04 -0.01 0.06 -0.04 2.12 2.17 2a1wH1 VAL 152 HG13 -0.18 -0.01 -0.23 -0.04 0.97 0.51 2a1wH1 VAL 152 HG23 -0.08 -0.02 -0.30 -0.04 0.95 0.51 2a1wH1 LYS 153 H -0.00 0.72 0.33 -0.55 8.42 8.91 2a1wH1 LYS 153 HA 0.14 0.07 0.89 -0.75 4.32 4.66 2a1wH1 LYS 153 HB2 0.16 -0.04 -0.20 -0.04 1.87 1.74 2a1wH1 LYS 153 HB3 0.15 0.03 0.03 -0.04 1.79 1.96 2a1wH1 LYS 153 HG2 0.09 0.06 -0.13 -0.04 1.46 1.44 2a1wH1 LYS 153 HG3 0.09 -0.04 -0.01 -0.04 1.46 1.46 2a1wH1 LYS 153 HD2 0.12 -0.02 -0.08 -0.04 1.69 1.67 2a1wH1 LYS 153 HD3 0.28 0.01 -0.08 -0.04 1.68 1.85 2a1wH1 LYS 153 HE2 0.08 -0.02 -0.05 -0.04 2.99 2.96 2a1wH1 LYS 153 HE3 0.10 0.03 -0.08 -0.04 2.99 3.00 2a1wH1 GLY 154 H 0.04 0.20 0.16 -0.55 8.43 8.28 2a1wH1 GLY 154 HA2 0.00 -0.02 0.24 -0.51 4.01 3.72 2a1wH1 GLY 154 HA3 0.05 0.02 0.32 -0.51 4.01 3.89 2a1wH1 TYR 155 H -0.14 0.38 0.05 -0.55 8.29 8.02 2a1wH1 TYR 155 HA -0.00 0.41 0.77 -0.75 4.56 4.99 2a1wH1 TYR 155 HB2 -0.53 0.11 -0.02 -0.04 3.06 2.58 2a1wH1 TYR 155 HB3 -0.20 -0.09 -0.31 -0.04 2.98 2.33 2a1wH1 TYR 155 HD2 -0.09 0.07 -0.40 -0.04 7.15 6.70 2a1wH1 TYR 155 HE2 -0.04 -0.02 -0.29 -0.04 6.85 6.46 2a1wH1 PHE 156 H 0.31 0.73 0.28 -0.55 8.34 9.11 2a1wH1 PHE 156 HA 0.28 -0.10 0.36 -0.75 4.62 4.41 2a1wH1 PHE 156 HB2 0.03 0.09 -0.21 -0.04 3.15 3.03 2a1wH1 PHE 156 HB3 0.09 0.14 -0.02 -0.04 3.06 3.23 2a1wH1 PHE 156 HD2 0.02 0.00 -0.23 -0.04 7.28 7.03 2a1wH1 PHE 156 HE2 0.02 -0.03 -0.11 -0.04 7.38 7.22 2a1wH1 PHE 156 HZ 0.08 -0.08 -0.09 -0.04 7.32 7.19 2a1wH1 PRO 157 HA -1.12 0.03 0.27 -0.51 4.44 3.11 2a1wH1 PRO 157 HB2 -0.36 0.06 0.09 -0.04 2.28 2.03 2a1wH1 PRO 157 HB3 -0.90 0.01 0.04 -0.04 2.02 1.13 2a1wH1 PRO 157 HG2 -0.11 0.14 -0.04 -0.04 2.03 1.98 2a1wH1 PRO 157 HG3 -0.07 -0.01 0.02 -0.04 2.03 1.94 2a1wH1 PRO 157 HD2 -0.01 0.01 0.22 -0.04 3.68 3.86 2a1wH1 PRO 157 HD3 0.11 0.11 0.15 -0.04 3.65 3.97 2a1wH1 GLU 158 H -0.33 0.04 0.04 -0.55 8.60 7.81 2a1wH1 GLU 158 HA 0.03 0.07 0.51 -0.75 4.29 4.15 2a1wH1 GLU 158 HB2 -0.23 -0.02 0.03 -0.04 2.09 1.82 2a1wH1 GLU 158 HB3 -0.15 0.03 -0.01 -0.04 1.99 1.82 2a1wH1 GLU 158 HG2 -1.15 -0.04 -0.07 -0.04 2.34 1.04 2a1wH1 GLU 158 HG3 -0.64 0.02 -0.03 -0.04 2.34 1.64 2a1wH1 PRO 159 HA -0.01 -0.01 0.34 -0.51 4.44 4.25 2a1wH1 PRO 159 HB2 -0.03 0.11 0.05 -0.04 2.28 2.37 2a1wH1 PRO 159 HB3 -0.04 0.01 0.06 -0.04 2.02 2.01 2a1wH1 PRO 159 HG2 -0.04 0.02 -0.08 -0.04 2.03 1.89 2a1wH1 PRO 159 HG3 -0.03 0.03 -0.01 -0.04 2.03 1.98 2a1wH1 PRO 159 HD2 -0.06 0.01 0.16 -0.04 3.68 3.75 2a1wH1 PRO 159 HD3 -0.05 0.14 0.29 -0.04 3.65 3.99 2a1wH1 VAL 160 H -0.04 0.25 0.18 -0.55 8.24 8.09 2a1wH1 VAL 160 HA -0.06 0.27 0.71 -0.75 4.13 4.30 2a1wH1 VAL 160 HB -0.59 -0.07 -0.16 -0.04 2.12 1.26 2a1wH1 VAL 160 HG13 -0.22 -0.02 -0.26 -0.04 0.97 0.43 2a1wH1 VAL 160 HG23 -0.38 0.03 -0.03 -0.04 0.95 0.53 2a1wH1 THR 161 H -0.08 0.58 0.29 -0.55 8.28 8.52 2a1wH1 THR 161 HA -0.05 0.17 0.98 -0.75 4.39 4.75 2a1wH1 THR 161 HB -0.05 -0.07 0.13 -0.04 4.32 4.28 2a1wH1 THR 161 HG23 -0.03 0.00 -0.18 -0.04 1.22 0.97 2a1wH1 VAL 162 H -0.04 0.23 0.12 -0.55 8.24 8.01 2a1wH1 VAL 162 HA -0.15 0.41 1.08 -0.75 4.13 4.71 2a1wH1 VAL 162 HB -0.00 -0.03 0.04 -0.04 2.12 2.09 2a1wH1 VAL 162 HG13 -0.23 -0.01 -0.15 -0.04 0.97 0.54 2a1wH1 VAL 162 HG23 -0.07 0.00 -0.26 -0.04 0.95 0.58 2a1wH1 THR 163 H -0.19 0.56 0.30 -0.55 8.28 8.41 2a1wH1 THR 163 HA 0.06 0.22 0.65 -0.75 4.39 4.57 2a1wH1 THR 163 HB 0.03 -0.05 0.01 -0.04 4.32 4.27 2a1wH1 THR 163 HG23 -0.01 0.02 -0.23 -0.04 1.22 0.96 2a1wH1 TRP 164 H 0.24 0.34 0.18 -0.55 7.97 8.17 2a1wH1 TRP 164 HA -0.01 0.27 1.11 -0.75 4.62 5.23 2a1wH1 TRP 164 HB2 -0.03 0.17 0.08 -0.04 3.23 3.42 2a1wH1 TRP 164 HB3 -0.02 0.01 -0.01 -0.04 3.23 3.17 2a1wH1 TRP 164 HD1 -0.03 0.02 -0.26 -0.04 7.22 6.90 2a1wH1 TRP 164 HE1 -0.02 -0.03 -0.31 -0.04 10.20 9.80 2a1wH1 TRP 164 HE3 -0.02 -0.02 -0.25 -0.04 7.59 7.26 2a1wH1 TRP 164 HZ2 0.00 0.01 -0.38 -0.04 7.44 7.03 2a1wH1 TRP 164 HZ3 -0.05 0.02 -0.24 -0.04 7.13 6.82 2a1wH1 TRP 164 HH2 -0.03 0.00 -0.49 -0.04 7.19 6.63 2a1wH1 ASN 165 H 0.15 0.76 0.32 -0.55 8.53 9.23 2a1wH1 ASN 165 HA 0.08 0.06 0.35 -0.75 4.76 4.49 2a1wH1 ASN 165 HB2 0.12 0.04 -0.10 -0.04 2.88 2.90 2a1wH1 ASN 165 HB3 0.08 0.03 0.21 -0.04 2.79 3.06 2a1wH1 ASN 165 HD21 0.12 0.46 0.19 -0.04 7.03 7.76 2a1wH1 ASN 165 HD22 0.08 -0.04 0.04 -0.04 7.74 7.78 2a1wH1 SER 166 H 0.01 0.13 -0.27 -0.55 8.46 7.78 2a1wH1 SER 166 HA -0.01 0.03 0.15 -0.75 4.49 3.91 2a1wH1 SER 166 HB2 0.02 0.15 -0.22 -0.04 3.95 3.86 2a1wH1 SER 166 HB3 0.01 0.03 0.13 -0.04 3.93 4.06 2a1wH1 GLY 167 H 0.06 0.34 -0.72 -0.55 8.43 7.57 2a1wH1 GLY 167 HA2 0.06 -0.03 0.30 -0.51 4.01 3.82 2a1wH1 GLY 167 HA3 0.03 0.18 0.72 -0.51 4.01 4.43 2a1wH1 SER 168 H 0.05 0.50 -0.14 -0.55 8.46 8.32 2a1wH1 SER 168 HA 0.03 0.07 0.44 -0.75 4.49 4.28 2a1wH1 SER 168 HB2 0.03 -0.06 0.15 -0.04 3.95 4.03 2a1wH1 SER 168 HB3 0.03 0.00 0.08 -0.04 3.93 3.99 2a1wH1 LEU 169 H 0.08 0.24 -0.45 -0.55 8.37 7.69 2a1wH1 LEU 169 HA 0.02 0.08 0.79 -0.75 4.35 4.49 2a1wH1 LEU 169 HB2 0.09 -0.03 -0.14 -0.04 1.64 1.53 2a1wH1 LEU 169 HB3 0.11 -0.05 -0.00 -0.04 1.64 1.65 2a1wH1 LEU 169 HG 0.02 0.03 -0.02 -0.04 1.64 1.63 2a1wH1 LEU 169 HD13 -0.04 -0.01 -0.12 -0.04 0.93 0.72 2a1wH1 LEU 169 HD23 -0.06 0.01 -0.01 -0.04 0.89 0.79 2a1wH1 SER 170 H -0.01 0.01 0.10 -0.55 8.46 8.01 2a1wH1 SER 170 HA 0.00 0.18 0.82 -0.75 4.49 4.74 2a1wH1 SER 170 HB2 -0.01 -0.01 0.09 -0.04 3.95 3.98 2a1wH1 SER 170 HB3 0.01 0.12 -0.08 -0.04 3.93 3.94 2a1wH1 SER 171 H -0.05 -0.05 0.13 -0.55 8.46 7.95 2a1wH1 SER 171 HA -0.08 0.08 0.74 -0.75 4.49 4.48 2a1wH1 SER 171 HB2 -0.05 -0.02 0.17 -0.04 3.95 4.01 2a1wH1 SER 171 HB3 -0.07 0.06 -0.01 -0.04 3.93 3.88 2a1wH1 GLY 172 H -0.14 0.13 0.19 -0.55 8.43 8.07 2a1wH1 GLY 172 HA2 -0.24 0.01 0.32 -0.51 4.01 3.59 2a1wH1 GLY 172 HA3 -0.18 0.10 0.43 -0.51 4.01 3.85 2a1wH1 VAL 173 H -0.28 0.17 -0.12 -0.55 8.24 7.46 2a1wH1 VAL 173 HA -0.35 0.37 1.07 -0.75 4.13 4.48 2a1wH1 VAL 173 HB -0.22 0.00 -0.25 -0.04 2.12 1.61 2a1wH1 VAL 173 HG13 -0.07 0.05 0.03 -0.04 0.97 0.94 2a1wH1 VAL 173 HG23 0.00 -0.02 -0.18 -0.04 0.95 0.72 2a1wH1 HIS 174 H -0.17 0.70 0.26 -0.55 8.41 8.66 2a1wH1 HIS 174 HA -0.22 0.17 0.96 -0.75 4.63 4.78 2a1wH1 HIS 174 HB2 -0.19 -0.03 0.11 -0.04 3.26 3.11 2a1wH1 HIS 174 HB3 -0.68 0.03 -0.02 -0.04 3.20 2.48 2a1wH1 HIS 174 HD2 -0.01 -0.00 -0.13 -0.04 6.97 6.78 2a1wH1 HIS 174 HE1 -0.05 -0.02 -0.04 -0.04 7.75 7.59 2a1wH1 THR 175 H -0.12 0.23 0.11 -0.55 8.28 7.95 2a1wH1 THR 175 HA 0.03 0.16 1.11 -0.75 4.39 4.93 2a1wH1 THR 175 HB -0.00 -0.00 0.12 -0.04 4.32 4.39 2a1wH1 THR 175 HG23 0.07 0.02 -0.09 -0.04 1.22 1.18 2a1wH1 PHE 176 H 0.26 0.55 0.31 -0.55 8.34 8.91 2a1wH1 PHE 176 HA 0.05 0.15 0.63 -0.75 4.62 4.70 2a1wH1 PHE 176 HB2 0.07 -0.07 0.17 -0.04 3.15 3.28 2a1wH1 PHE 176 HB3 0.05 0.07 0.05 -0.04 3.06 3.19 2a1wH1 PHE 176 HD2 0.05 0.12 -0.06 -0.04 7.28 7.34 2a1wH1 PHE 176 HE2 0.02 -0.01 -0.10 -0.04 7.38 7.25 2a1wH1 PHE 176 HZ 0.01 -0.03 -0.09 -0.04 7.32 7.18 2a1wH1 PRO 177 HA 0.08 -0.03 0.47 -0.51 4.44 4.44 2a1wH1 PRO 177 HB2 0.10 0.04 0.05 -0.04 2.28 2.43 2a1wH1 PRO 177 HB3 0.07 0.02 0.14 -0.04 2.02 2.20 2a1wH1 PRO 177 HG2 0.08 0.02 0.11 -0.04 2.03 2.19 2a1wH1 PRO 177 HG3 0.06 0.04 0.13 -0.04 2.03 2.22 2a1wH1 PRO 177 HD2 0.21 0.06 0.21 -0.04 3.68 4.12 2a1wH1 PRO 177 HD3 0.08 0.19 0.29 -0.04 3.65 4.16 2a1wH1 ALA 178 H 0.07 0.00 0.20 -0.55 8.40 8.12 2a1wH1 ALA 178 HA 0.15 0.29 0.61 -0.75 4.34 4.63 2a1wH1 ALA 178 HB3 0.08 -0.04 0.00 -0.04 1.41 1.41 2a1wH1 VAL 179 H 0.15 0.54 0.40 -0.55 8.24 8.77 2a1wH1 VAL 179 HA 0.14 0.12 0.86 -0.75 4.13 4.50 2a1wH1 VAL 179 HB 0.06 -0.02 0.07 -0.04 2.12 2.19 2a1wH1 VAL 179 HG13 0.03 0.03 -0.06 -0.04 0.97 0.93 2a1wH1 VAL 179 HG23 0.07 0.04 -0.16 -0.04 0.95 0.86 2a1wH1 LEU 180 H 0.06 0.14 0.11 -0.55 8.37 8.14 2a1wH1 LEU 180 HA -0.31 0.13 0.49 -0.75 4.35 3.91 2a1wH1 LEU 180 HB2 -0.04 0.03 0.17 -0.04 1.64 1.75 2a1wH1 LEU 180 HB3 -0.12 -0.11 -0.03 -0.04 1.64 1.34 2a1wH1 LEU 180 HG -0.31 0.04 -0.05 -0.04 1.64 1.27 2a1wH1 LEU 180 HD13 -0.05 -0.00 -0.00 -0.04 0.93 0.84 2a1wH1 LEU 180 HD23 -0.54 -0.03 -0.22 -0.04 0.89 0.06 2a1wH1 GLN 181 H -0.13 0.97 0.22 -0.55 8.47 8.98 2a1wH1 GLN 181 HA -0.04 0.11 0.75 -0.75 4.36 4.43 2a1wH1 GLN 181 HB2 -0.02 0.01 -0.02 -0.04 2.15 2.08 2a1wH1 GLN 181 HB3 -0.04 0.05 0.17 -0.04 2.02 2.16 2a1wH1 GLN 181 HG2 -0.02 0.01 0.04 -0.04 2.40 2.38 2a1wH1 GLN 181 HG3 -0.02 -0.01 0.03 -0.04 2.39 2.36 2a1wH1 GLN 181 HE21 0.01 -0.01 -0.03 -0.04 6.97 6.90 2a1wH1 GLN 181 HE22 -0.00 -0.01 -0.02 -0.04 7.69 7.62 2a1wH1 SER 182 H -0.07 0.14 -0.23 -0.55 8.46 7.76 2a1wH1 SER 182 HA -0.08 -0.03 0.34 -0.75 4.49 3.97 2a1wH1 SER 182 HB2 -0.06 0.01 0.08 -0.04 3.95 3.94 2a1wH1 SER 182 HB3 -0.04 -0.01 -0.01 -0.04 3.93 3.82 2a1wH1 ASP 183 H -0.15 0.06 0.01 -0.55 8.40 7.77 2a1wH1 ASP 183 HA -0.25 -0.04 0.27 -0.75 4.63 3.86 2a1wH1 ASP 183 HB2 -0.15 0.28 -0.01 -0.04 2.71 2.78 2a1wH1 ASP 183 HB3 -0.27 -0.04 0.12 -0.04 2.70 2.47 2a1wH1 LEU 184 H -0.16 0.12 -0.93 -0.55 8.37 6.85 2a1wH1 LEU 184 HA -0.04 0.27 0.67 -0.75 4.35 4.50 2a1wH1 LEU 184 HB2 -0.06 0.06 -0.04 -0.04 1.64 1.56 2a1wH1 LEU 184 HB3 -0.04 -0.08 -0.11 -0.04 1.64 1.36 2a1wH1 LEU 184 HG -0.09 -0.03 -0.48 -0.04 1.64 1.00 2a1wH1 LEU 184 HD13 -0.02 -0.00 -0.05 -0.04 0.93 0.82 2a1wH1 LEU 184 HD23 0.03 0.07 -0.28 -0.04 0.89 0.67 2a1wH1 TYR 185 H -0.11 0.82 0.21 -0.55 8.29 8.65 2a1wH1 TYR 185 HA -0.15 0.18 0.71 -0.75 4.56 4.54 2a1wH1 TYR 185 HB2 -1.12 0.12 -0.05 -0.04 3.06 1.98 2a1wH1 TYR 185 HB3 -0.55 -0.01 -0.15 -0.04 2.98 2.23 2a1wH1 TYR 185 HD2 -0.10 0.06 -0.28 -0.04 7.15 6.79 2a1wH1 TYR 185 HE2 -0.10 -0.01 -0.12 -0.04 6.85 6.58 2a1wH1 THR 186 H 0.06 0.54 0.38 -0.55 8.28 8.71 2a1wH1 THR 186 HA 0.11 0.22 1.03 -0.75 4.39 5.00 2a1wH1 THR 186 HB 0.05 0.02 0.11 -0.04 4.32 4.46 2a1wH1 THR 186 HG23 0.08 0.00 -0.10 -0.04 1.22 1.17 2a1wH1 LEU 187 H 0.21 0.84 0.40 -0.55 8.37 9.26 2a1wH1 LEU 187 HA 0.16 0.17 0.73 -0.75 4.35 4.65 2a1wH1 LEU 187 HB2 0.21 -0.02 -0.09 -0.04 1.64 1.71 2a1wH1 LEU 187 HB3 0.31 -0.02 -0.07 -0.04 1.64 1.81 2a1wH1 LEU 187 HG 0.16 0.19 0.03 -0.04 1.64 1.98 2a1wH1 LEU 187 HD13 0.10 -0.04 -0.07 -0.04 0.93 0.88 2a1wH1 LEU 187 HD23 0.07 -0.04 -0.35 -0.04 0.89 0.52 2a1wH1 SER 188 H 0.21 0.30 0.24 -0.55 8.46 8.67 2a1wH1 SER 188 HA 0.15 0.18 1.02 -0.75 4.49 5.08 2a1wH1 SER 188 HB2 0.14 0.09 0.14 -0.04 3.95 4.27 2a1wH1 SER 188 HB3 0.09 -0.04 -0.04 -0.04 3.93 3.89 2a1wH1 SER 189 H 0.25 0.74 0.46 -0.55 8.46 9.37 2a1wH1 SER 189 HA 0.33 0.25 1.11 -0.75 4.49 5.43 2a1wH1 SER 189 HB2 0.21 -0.01 -0.09 -0.04 3.95 4.02 2a1wH1 SER 189 HB3 0.38 -0.06 0.00 -0.04 3.93 4.21 2a1wH1 SER 190 H 0.20 0.54 0.29 -0.55 8.46 8.95 2a1wH1 SER 190 HA 0.06 0.24 1.16 -0.75 4.49 5.20 2a1wH1 SER 190 HB2 0.17 0.03 -0.01 -0.04 3.95 4.11 2a1wH1 SER 190 HB3 0.44 0.03 0.01 -0.04 3.93 4.36 2a1wH1 VAL 191 H -0.50 0.68 0.31 -0.55 8.24 8.19 2a1wH1 VAL 191 HA -0.49 0.38 0.97 -0.75 4.13 4.24 2a1wH1 VAL 191 HB -1.94 -0.07 -0.18 -0.04 2.12 -0.11 2a1wH1 VAL 191 HG13 -1.27 -0.02 -0.14 -0.04 0.97 -0.51 2a1wH1 VAL 191 HG23 -0.53 0.01 -0.16 -0.04 0.95 0.23 2a1wH1 THR 192 H -0.29 0.64 0.29 -0.55 8.28 8.36 2a1wH1 THR 192 HA -0.20 0.20 1.04 -0.75 4.39 4.67 2a1wH1 THR 192 HB -0.13 -0.01 0.15 -0.04 4.32 4.29 2a1wH1 THR 192 HG23 -0.07 -0.03 -0.24 -0.04 1.22 0.84 2a1wH1 VAL 193 H -0.16 0.72 0.28 -0.55 8.24 8.53 2a1wH1 VAL 193 HA -0.08 0.19 0.94 -0.75 4.13 4.42 2a1wH1 VAL 193 HB -0.02 0.02 0.03 -0.04 2.12 2.11 2a1wH1 VAL 193 HG13 -0.14 -0.02 -0.24 -0.04 0.97 0.53 2a1wH1 VAL 193 HG23 -0.07 0.05 -0.17 -0.04 0.95 0.71 2a1wH1 PRO 194 HA 0.00 0.14 0.60 -0.51 4.44 4.68 2a1wH1 PRO 194 HB2 0.03 -0.14 0.08 -0.04 2.28 2.21 2a1wH1 PRO 194 HB3 0.01 0.04 0.14 -0.04 2.02 2.17 2a1wH1 PRO 194 HG2 0.00 0.04 0.10 -0.04 2.03 2.13 2a1wH1 PRO 194 HG3 -0.01 0.05 0.10 -0.04 2.03 2.13 2a1wH1 PRO 194 HD2 -0.00 0.12 0.19 -0.04 3.68 3.95 2a1wH1 PRO 194 HD3 -0.03 0.18 0.21 -0.04 3.65 3.97 2a1wH1 SER 195 H 0.03 0.68 0.29 -0.55 8.46 8.92 2a1wH1 SER 195 HA 0.10 0.09 0.21 -0.75 4.49 4.14 2a1wH1 SER 195 HB2 0.04 0.10 -0.12 -0.04 3.95 3.94 2a1wH1 SER 195 HB3 0.04 -0.13 0.15 -0.04 3.93 3.94 2a1wH1 SER 196 H 0.04 0.01 -0.22 -0.55 8.46 7.74 2a1wH1 SER 196 HA 0.04 0.11 0.39 -0.75 4.49 4.28 2a1wH1 SER 196 HB2 0.02 0.01 -0.00 -0.04 3.95 3.94 2a1wH1 SER 196 HB3 0.02 0.00 0.07 -0.04 3.93 3.98 2a1wH1 THR 197 H 0.06 0.10 -0.21 -0.55 8.28 7.69 2a1wH1 THR 197 HA 0.06 0.01 0.21 -0.75 4.39 3.91 2a1wH1 THR 197 HB 0.07 -0.02 0.13 -0.04 4.32 4.46 2a1wH1 THR 197 HG23 0.04 -0.03 0.02 -0.04 1.22 1.21 2a1wH1 TRP 198 H 0.17 0.47 -0.89 -0.55 7.97 7.17 2a1wH1 TRP 198 HA 0.01 0.02 0.43 -0.75 4.62 4.32 2a1wH1 TRP 198 HB2 0.00 0.08 -0.13 -0.04 3.23 3.14 2a1wH1 TRP 198 HB3 -0.00 0.01 -0.09 -0.04 3.23 3.10 2a1wH1 TRP 198 HD1 0.04 0.04 0.12 -0.04 7.22 7.38 2a1wH1 TRP 198 HE1 0.06 0.30 0.18 -0.04 10.20 10.70 2a1wH1 TRP 198 HE3 0.01 0.03 -0.28 -0.04 7.59 7.31 2a1wH1 TRP 198 HZ2 0.05 -0.02 -0.45 -0.04 7.44 6.98 2a1wH1 TRP 198 HZ3 0.01 -0.02 -0.06 -0.04 7.13 7.03 2a1wH1 TRP 198 HH2 0.03 -0.05 -0.07 -0.04 7.19 7.06 2a1wH1 PRO 199 HA -1.28 0.19 0.36 -0.51 4.44 3.20 2a1wH1 PRO 199 HB2 -0.63 0.01 0.11 -0.04 2.28 1.73 2a1wH1 PRO 199 HB3 -1.81 0.04 0.12 -0.04 2.02 0.34 2a1wH1 PRO 199 HG2 -0.38 -0.00 -0.00 -0.04 2.03 1.61 2a1wH1 PRO 199 HG3 -0.64 0.02 0.09 -0.04 2.03 1.45 2a1wH1 PRO 199 HD2 -0.23 0.03 0.09 -0.04 3.68 3.53 2a1wH1 PRO 199 HD3 -0.34 0.18 0.56 -0.04 3.65 4.01 2a1wH1 SER 200 H -0.13 0.23 -0.04 -0.55 8.46 7.97 2a1wH1 SER 200 HA -0.10 0.04 0.40 -0.75 4.49 4.07 2a1wH1 SER 200 HB2 -0.03 -0.05 0.00 -0.04 3.95 3.84 2a1wH1 SER 200 HB3 -0.05 -0.03 0.08 -0.04 3.93 3.88 2a1wH1 GLU 201 H -0.00 0.12 -0.54 -0.55 8.60 7.63 2a1wH1 GLU 201 HA 0.02 0.11 0.75 -0.75 4.29 4.42 2a1wH1 GLU 201 HB2 0.05 -0.11 -0.09 -0.04 2.09 1.90 2a1wH1 GLU 201 HB3 0.11 0.31 -0.01 -0.04 1.99 2.35 2a1wH1 GLU 201 HG2 0.07 -0.00 0.05 -0.04 2.34 2.41 2a1wH1 GLU 201 HG3 0.04 -0.01 0.08 -0.04 2.34 2.40 2a1wH1 THR 202 H 0.07 0.09 0.10 -0.55 8.28 7.99 2a1wH1 THR 202 HA 0.15 0.19 0.56 -0.75 4.39 4.54 2a1wH1 THR 202 HB 0.10 -0.01 -0.07 -0.04 4.32 4.30 2a1wH1 THR 202 HG23 0.03 0.02 -0.07 -0.04 1.22 1.16 2a1wH1 VAL 203 H 0.37 0.30 0.25 -0.55 8.24 8.60 2a1wH1 VAL 203 HA 0.22 0.12 0.93 -0.75 4.13 4.66 2a1wH1 VAL 203 HB 0.25 0.04 0.16 -0.04 2.12 2.54 2a1wH1 VAL 203 HG13 0.30 -0.02 -0.15 -0.04 0.97 1.06 2a1wH1 VAL 203 HG23 0.19 0.04 -0.15 -0.04 0.95 0.99 2a1wH1 THR 204 H 0.21 0.17 0.20 -0.55 8.28 8.31 2a1wH1 THR 204 HA 0.08 0.31 1.05 -0.75 4.39 5.08 2a1wH1 THR 204 HB 0.05 -0.12 0.03 -0.04 4.32 4.24 2a1wH1 THR 204 HG23 -0.03 -0.00 -0.33 -0.04 1.22 0.82 2a1wH1 CYS 205 H -0.19 0.72 0.32 -0.55 8.50 8.79 2a1wH1 CYS 205 HA -0.75 0.19 1.17 -0.75 4.58 4.44 2a1wH1 CYS 205 HB2 -2.24 0.03 0.02 -0.04 2.97 0.74 2a1wH1 CYS 205 HB3 -1.11 0.00 0.00 -0.04 2.97 1.83 2a1wH1 ASN 206 H -0.41 0.71 0.32 -0.55 8.53 8.61 2a1wH1 ASN 206 HA -0.16 0.30 1.02 -0.75 4.76 5.17 2a1wH1 ASN 206 HB2 -0.12 -0.05 -0.01 -0.04 2.88 2.66 2a1wH1 ASN 206 HB3 -0.09 0.05 -0.07 -0.04 2.79 2.64 2a1wH1 ASN 206 HD21 -0.04 -0.07 -0.26 -0.04 7.03 6.61 2a1wH1 ASN 206 HD22 -0.08 0.13 -0.31 -0.04 7.74 7.44 2a1wH1 VAL 207 H -0.13 0.70 0.32 -0.55 8.24 8.58 2a1wH1 VAL 207 HA -0.15 0.41 1.16 -0.75 4.13 4.79 2a1wH1 VAL 207 HB -0.14 -0.03 0.08 -0.04 2.12 1.99 2a1wH1 VAL 207 HG13 -0.18 -0.00 -0.27 -0.04 0.97 0.48 2a1wH1 VAL 207 HG23 -0.20 -0.01 -0.28 -0.04 0.95 0.42 2a1wH1 ALA 208 H -0.09 0.59 0.34 -0.55 8.40 8.69 2a1wH1 ALA 208 HA -0.05 0.29 1.17 -0.75 4.34 5.00 2a1wH1 ALA 208 HB3 -0.05 -0.02 0.02 -0.04 1.41 1.32 2a1wH1 HIS 209 H 0.02 0.84 0.24 -0.55 8.41 8.96 2a1wH1 HIS 209 HA -0.12 0.24 0.86 -0.75 4.63 4.86 2a1wH1 HIS 209 HB2 -0.16 0.01 -0.06 -0.04 3.26 3.02 2a1wH1 HIS 209 HB3 -0.06 -0.04 0.17 -0.04 3.20 3.22 2a1wH1 HIS 209 HD2 -0.13 0.31 0.13 -0.04 6.97 7.23 2a1wH1 HIS 209 HE1 0.12 0.30 -0.19 -0.04 7.75 7.94 2a1wH1 PRO 210 HA -0.09 0.04 0.34 -0.51 4.44 4.22 2a1wH1 PRO 210 HB2 -0.12 0.06 0.06 -0.04 2.28 2.24 2a1wH1 PRO 210 HB3 -0.08 0.03 0.05 -0.04 2.02 1.98 2a1wH1 PRO 210 HG2 -0.07 0.08 -0.01 -0.04 2.03 1.98 2a1wH1 PRO 210 HG3 -0.06 0.00 -0.03 -0.04 2.03 1.90 2a1wH1 PRO 210 HD2 -0.10 0.38 0.11 -0.04 3.68 4.04 2a1wH1 PRO 210 HD3 -0.05 0.12 -0.16 -0.04 3.65 3.53 2a1wH1 ALA 211 H -0.41 0.22 -0.14 -0.55 8.40 7.53 2a1wH1 ALA 211 HA -0.14 0.04 0.26 -0.75 4.34 3.75 2a1wH1 ALA 211 HB3 -0.25 0.03 0.03 -0.04 1.41 1.18 2a1wH1 SER 212 H -0.40 0.13 -0.36 -0.55 8.46 7.29 2a1wH1 SER 212 HA -0.00 0.17 0.75 -0.75 4.49 4.65 2a1wH1 SER 212 HB2 0.10 0.01 0.04 -0.04 3.95 4.06 2a1wH1 SER 212 HB3 0.20 0.01 -0.18 -0.04 3.93 3.92 2a1wH1 SER 213 H -0.09 0.53 -0.28 -0.55 8.46 8.07 2a1wH1 SER 213 HA -0.04 -0.03 0.33 -0.75 4.49 4.00 2a1wH1 SER 213 HB2 -0.01 0.08 0.14 -0.04 3.95 4.12 2a1wH1 SER 213 HB3 -0.02 -0.09 0.14 -0.04 3.93 3.92 2a1wH1 THR 214 H -0.01 0.40 -0.02 -0.55 8.28 8.10 2a1wH1 THR 214 HA -0.00 0.16 0.91 -0.75 4.39 4.71 2a1wH1 THR 214 HB 0.08 -0.09 0.01 -0.04 4.32 4.28 2a1wH1 THR 214 HG23 -0.00 -0.00 -0.18 -0.04 1.22 1.00 2a1wH1 LYS 215 H -0.02 0.26 0.16 -0.55 8.42 8.27 2a1wH1 LYS 215 HA -0.04 0.32 1.00 -0.75 4.32 4.85 2a1wH1 LYS 215 HB2 -0.03 -0.03 -0.06 -0.04 1.87 1.71 2a1wH1 LYS 215 HB3 -0.03 -0.02 0.05 -0.04 1.79 1.75 2a1wH1 LYS 215 HG2 -0.05 0.04 -0.18 -0.04 1.46 1.23 2a1wH1 LYS 215 HG3 -0.05 -0.03 -0.13 -0.04 1.46 1.20 2a1wH1 LYS 215 HD2 -0.03 -0.00 -0.10 -0.04 1.69 1.51 2a1wH1 LYS 215 HD3 -0.03 -0.01 -0.16 -0.04 1.68 1.44 2a1wH1 LYS 215 HE2 -0.05 -0.02 -0.21 -0.04 2.99 2.67 2a1wH1 LYS 215 HE3 -0.04 -0.00 -0.16 -0.04 2.99 2.74 2a1wH1 VAL 216 H -0.07 0.74 0.32 -0.55 8.24 8.67 2a1wH1 VAL 216 HA -0.05 0.17 1.04 -0.75 4.13 4.54 2a1wH1 VAL 216 HB -0.10 -0.04 0.05 -0.04 2.12 1.99 2a1wH1 VAL 216 HG13 -0.07 -0.00 -0.12 -0.04 0.97 0.73 2a1wH1 VAL 216 HG23 -0.06 0.02 -0.22 -0.04 0.95 0.66 2a1wH1 ASP 217 H -0.05 0.23 0.17 -0.55 8.40 8.20 2a1wH1 ASP 217 HA -0.09 0.29 1.07 -0.75 4.63 5.15 2a1wH1 ASP 217 HB2 -0.03 0.01 0.10 -0.04 2.71 2.75 2a1wH1 ASP 217 HB3 -0.03 -0.02 -0.09 -0.04 2.70 2.52 2a1wH1 LYS 218 H -0.10 0.62 0.25 -0.55 8.42 8.63 2a1wH1 LYS 218 HA -0.01 0.15 0.92 -0.75 4.32 4.63 2a1wH1 LYS 218 HB2 -0.08 -0.00 -0.21 -0.04 1.87 1.54 2a1wH1 LYS 218 HB3 -0.08 -0.08 0.00 -0.04 1.79 1.59 2a1wH1 LYS 218 HG2 0.01 -0.05 -0.20 -0.04 1.46 1.18 2a1wH1 LYS 218 HG3 0.03 0.07 0.00 -0.04 1.46 1.51 2a1wH1 LYS 218 HD2 -0.03 0.01 -0.10 -0.04 1.69 1.53 2a1wH1 LYS 218 HD3 -0.04 0.15 -0.10 -0.04 1.68 1.66 2a1wH1 LYS 218 HE2 0.06 -0.01 0.08 -0.04 2.99 3.08 2a1wH1 LYS 218 HE3 0.03 -0.03 0.09 -0.04 2.99 3.04 2a1wH1 LYS 219 H 0.04 0.18 0.15 -0.55 8.42 8.23 2a1wH1 LYS 219 HA 0.10 0.14 0.90 -0.75 4.32 4.70 2a1wH1 LYS 219 HB2 0.06 -0.04 0.06 -0.04 1.87 1.91 2a1wH1 LYS 219 HB3 0.08 0.00 0.03 -0.04 1.79 1.86 2a1wH1 LYS 219 HG2 0.16 0.16 -0.03 -0.04 1.46 1.71 2a1wH1 LYS 219 HG3 0.10 -0.07 -0.09 -0.04 1.46 1.35 2a1wH1 LYS 219 HD2 0.07 -0.00 -0.11 -0.04 1.69 1.61 2a1wH1 LYS 219 HD3 0.08 0.02 -0.07 -0.04 1.68 1.66 2a1wH1 LYS 219 HE2 0.05 -0.03 -0.06 -0.04 2.99 2.90 2a1wH1 LYS 219 HE3 0.04 -0.01 -0.03 -0.04 2.99 2.94 2a1wH1 ILE 220 H 0.23 0.73 0.34 -0.55 8.25 9.00 2a1wH1 ILE 220 HA 0.20 0.07 0.76 -0.75 4.18 4.45 2a1wH1 ILE 220 HB 0.27 -0.02 0.18 -0.04 1.89 2.28 2a1wH1 ILE 220 HG12 0.29 0.00 -0.07 -0.04 1.49 1.66 2a1wH1 ILE 220 HG13 0.40 -0.03 -0.06 -0.04 1.21 1.47 2a1wH1 ILE 220 HG23 0.11 -0.01 -0.16 -0.04 0.93 0.83 2a1wH1 ILE 220 HD13 0.16 -0.00 -0.07 -0.04 0.88 0.93 2a1wH1 VAL 221 H 0.22 0.21 0.13 -0.55 8.24 8.24 2a1wH1 VAL 221 HA 0.18 0.19 0.74 -0.75 4.13 4.47 2a1wH1 VAL 221 HB 0.09 -0.04 -0.07 -0.04 2.12 2.06 2a1wH1 VAL 221 HG13 0.10 0.03 0.05 -0.04 0.97 1.10 2a1wH1 VAL 221 HG23 0.04 0.03 -0.09 -0.04 0.95 0.89 2a1wH1 PRO 222 HA 0.33 0.04 0.42 -0.51 4.44 4.73 2a1wH1 PRO 222 HB2 -0.07 0.03 -0.09 -0.04 2.28 2.11 2a1wH1 PRO 222 HB3 -0.33 0.05 0.08 -0.04 2.02 1.78 2a1wH1 PRO 222 HG2 -0.12 -0.01 0.08 -0.04 2.03 1.93 2a1wH1 PRO 222 HG3 -0.38 0.04 0.08 -0.04 2.03 1.73 2a1wH1 PRO 222 HD2 -0.09 0.05 0.25 -0.04 3.68 3.85 2a1wH1 PRO 222 HD3 -0.46 0.19 0.20 -0.04 3.65 3.54 2a1wH1 ARG 223 H 0.15 0.20 0.14 -0.55 8.46 8.39 2a1wH1 ARG 223 HA 0.06 0.09 0.63 -0.75 4.34 4.38 2a1wH1 ARG 223 HB2 0.05 0.01 0.01 -0.04 1.90 1.93 2a1wH1 ARG 223 HB3 0.08 0.05 0.05 -0.04 1.80 1.94 2a1wH1 ARG 223 HG2 0.11 0.14 0.14 -0.04 1.67 2.03 2a1wH1 ARG 223 HG3 0.06 -0.25 0.07 -0.04 1.67 1.52 2a1wH1 ARG 223 HD2 0.10 0.01 -0.19 -0.04 3.22 3.09 2a1wH1 ARG 223 HD3 0.07 -0.09 -0.45 -0.04 3.22 2.70 2a1wH1 ASP 224 H 0.03 0.14 0.20 -0.55 8.40 8.22 2a1wH1 ASP 224 HA 0.02 0.16 0.75 -0.75 4.63 4.80 2a1wH1 ASP 224 HB2 0.01 0.00 0.12 -0.04 2.71 2.80 2a1wH1 ASP 224 HB3 0.01 -0.04 -0.01 -0.04 2.70 2.61 2a1wH1 CYS 225 H 0.01 0.29 0.09 -0.55 8.50 8.35 2a1wH1 CYS 225 HA 0.01 0.14 0.35 -0.75 4.58 4.33 2a1wH1 CYS 225 HB2 0.02 0.09 0.01 -0.04 2.97 3.04 2a1wH1 CYS 225 HB3 0.02 0.02 -0.12 -0.04 2.97 2.84