============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. HIS 3 0.900 16.363 9.380 25.924 -99.200 -91.000 HIS 10 0.900 19.414 35.231 31.633 -99.200 -91.000 TRP 15 1.040 23.074 45.523 33.575 -99.200 -91.000 TRP6 15 1.020 25.414 45.149 33.479 -99.200 -91.000 HIS 21 0.900 27.130 42.321 24.170 -99.200 -91.000 TRP 83 1.040 32.403 34.950 24.500 -99.200 -91.000 TRP6 83 1.020 31.997 34.059 22.334 -99.200 -91.000 TYR 85 0.840 29.344 38.986 26.922 -99.200 -91.000 TYR 88 0.840 34.711 44.742 23.492 -99.200 -91.000 TRP 103 1.040 32.861 42.503 19.045 -99.200 -91.000 TRP6 103 1.020 30.755 42.148 20.065 -99.200 -91.000 TRP 106 1.040 27.912 35.063 17.438 -99.200 -91.000 TRP6 106 1.020 27.601 33.203 18.868 -99.200 -91.000 HIS 108 0.900 35.303 41.115 15.196 -99.200 -91.000 HIS 133 0.900 24.425 13.026 32.298 -99.200 -91.000 PHE 141 1.000 23.611 21.487 28.391 -99.200 -91.000 HIS 144 0.900 23.947 33.156 31.405 -99.200 -91.000 HIS 146 0.900 26.145 36.788 22.664 -99.200 -91.000 PHE 147 1.000 28.131 27.415 26.904 -99.200 -91.000 TRP 155 1.040 22.549 18.700 18.403 -99.200 -91.000 TRP6 155 1.020 22.879 17.036 20.058 -99.200 -91.000 PHE 166 1.000 22.070 28.498 14.111 -99.200 -91.000 PHE 178 1.000 21.253 12.493 17.693 -99.200 -91.000 HIS 180 0.900 15.560 10.168 7.871 -99.200 -91.000 HIS 193 0.900 8.408 35.036 26.961 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a6pA1 ARG 4 HA -0.20 -0.03 0.16 -0.75 4.34 3.51 2a6pA1 ARG 4 HB2 -0.42 0.00 -0.01 -0.04 1.90 1.43 2a6pA1 ARG 4 HB3 0.00 -0.11 -0.07 -0.04 1.80 1.58 2a6pA1 ARG 4 HG2 -0.06 -0.02 -0.01 -0.04 1.67 1.55 2a6pA1 ARG 4 HG3 0.09 0.14 -0.11 -0.04 1.67 1.76 2a6pA1 ARG 4 HD2 0.19 0.07 0.07 -0.04 3.22 3.51 2a6pA1 ARG 4 HD3 -0.03 -0.05 0.15 -0.04 3.22 3.25 2a6pA1 ASN 5 H -0.04 0.16 0.08 -0.55 8.53 8.18 2a6pA1 ASN 5 HA -0.11 0.16 0.73 -0.75 4.76 4.79 2a6pA1 ASN 5 HB2 -0.24 0.05 0.01 -0.04 2.88 2.66 2a6pA1 ASN 5 HB3 -0.19 -0.02 0.14 -0.04 2.79 2.68 2a6pA1 ASN 5 HD21 -0.04 -0.03 -0.02 -0.04 7.03 6.89 2a6pA1 ASN 5 HD22 -0.04 0.03 -0.01 -0.04 7.74 7.69 2a6pA1 HIS 6 H 0.08 0.08 -0.17 -0.55 8.41 7.86 2a6pA1 HIS 6 HA 0.02 0.20 0.96 -0.75 4.63 5.06 2a6pA1 HIS 6 HB2 0.06 0.12 0.04 -0.04 3.26 3.45 2a6pA1 HIS 6 HB3 0.03 -0.06 0.02 -0.04 3.20 3.15 2a6pA1 HIS 6 HD2 0.00 -0.12 -0.12 -0.04 6.97 6.69 2a6pA1 HIS 6 HE1 0.01 0.01 -0.27 -0.04 7.75 7.45 2a6pA1 ARG 7 H 0.12 0.11 0.22 -0.55 8.46 8.35 2a6pA1 ARG 7 HA -0.01 0.32 1.10 -0.75 4.34 4.99 2a6pA1 ARG 7 HB2 -0.04 -0.07 0.01 -0.04 1.90 1.76 2a6pA1 ARG 7 HB3 -0.12 0.02 -0.00 -0.04 1.80 1.66 2a6pA1 ARG 7 HG2 -0.01 0.03 -0.13 -0.04 1.67 1.51 2a6pA1 ARG 7 HG3 0.01 -0.04 -0.44 -0.04 1.67 1.17 2a6pA1 ARG 7 HD2 -0.05 -0.05 -0.11 -0.04 3.22 2.97 2a6pA1 ARG 7 HD3 -0.02 0.02 -0.10 -0.04 3.22 3.08 2a6pA1 LEU 8 H -0.42 0.68 0.36 -0.55 8.37 8.44 2a6pA1 LEU 8 HA -0.33 0.19 1.04 -0.75 4.35 4.49 2a6pA1 LEU 8 HB2 -0.57 0.01 0.03 -0.04 1.64 1.07 2a6pA1 LEU 8 HB3 -1.05 -0.01 0.22 -0.04 1.64 0.76 2a6pA1 LEU 8 HG -0.56 -0.05 -0.27 -0.04 1.64 0.71 2a6pA1 LEU 8 HD13 -0.99 0.02 -0.06 -0.04 0.93 -0.13 2a6pA1 LEU 8 HD23 -0.48 -0.01 -0.06 -0.04 0.89 0.29 2a6pA1 LEU 9 H -0.24 0.87 0.47 -0.55 8.37 8.93 2a6pA1 LEU 9 HA -0.19 0.24 1.21 -0.75 4.35 4.85 2a6pA1 LEU 9 HB2 -0.09 -0.08 0.04 -0.04 1.64 1.47 2a6pA1 LEU 9 HB3 -0.09 0.03 0.09 -0.04 1.64 1.63 2a6pA1 LEU 9 HG -0.08 0.01 -0.08 -0.04 1.64 1.46 2a6pA1 LEU 9 HD13 -0.05 0.00 -0.10 -0.04 0.93 0.75 2a6pA1 LEU 9 HD23 -0.11 -0.02 -0.30 -0.04 0.89 0.41 2a6pA1 LEU 10 H -0.10 0.66 0.43 -0.55 8.37 8.82 2a6pA1 LEU 10 HA 0.04 0.22 1.08 -0.75 4.35 4.93 2a6pA1 LEU 10 HB2 -0.03 -0.05 0.11 -0.04 1.64 1.63 2a6pA1 LEU 10 HB3 0.07 -0.07 0.01 -0.04 1.64 1.60 2a6pA1 LEU 10 HG -0.04 0.07 -0.19 -0.04 1.64 1.43 2a6pA1 LEU 10 HD13 -0.22 -0.01 -0.25 -0.04 0.93 0.41 2a6pA1 LEU 10 HD23 0.07 -0.01 -0.03 -0.04 0.89 0.88 2a6pA1 LEU 11 H 0.06 0.74 0.38 -0.55 8.37 9.00 2a6pA1 LEU 11 HA 0.01 0.35 1.03 -0.75 4.35 4.99 2a6pA1 LEU 11 HB2 0.01 0.03 -0.15 -0.04 1.64 1.49 2a6pA1 LEU 11 HB3 0.03 -0.04 0.07 -0.04 1.64 1.66 2a6pA1 LEU 11 HG 0.01 -0.02 -0.47 -0.04 1.64 1.12 2a6pA1 LEU 11 HD13 0.02 0.02 -0.20 -0.04 0.93 0.73 2a6pA1 LEU 11 HD23 0.02 -0.02 -0.17 -0.04 0.89 0.67 2a6pA1 ARG 12 H 0.00 0.59 0.19 -0.55 8.46 8.69 2a6pA1 ARG 12 HA -0.06 0.11 0.55 -0.75 4.34 4.19 2a6pA1 ARG 12 HB2 -0.01 0.03 -0.08 -0.04 1.90 1.79 2a6pA1 ARG 12 HB3 -0.04 -0.03 0.13 -0.04 1.80 1.82 2a6pA1 ARG 12 HG2 -0.40 0.22 -0.03 -0.04 1.67 1.42 2a6pA1 ARG 12 HG3 -0.25 -0.20 0.04 -0.04 1.67 1.22 2a6pA1 ARG 12 HD2 -0.02 0.14 -0.13 -0.04 3.22 3.17 2a6pA1 ARG 12 HD3 -0.06 0.03 -0.76 -0.04 3.22 2.39 2a6pA1 HIS 13 H -0.26 0.25 0.27 -0.55 8.41 8.13 2a6pA1 HIS 13 HA -0.04 0.11 0.46 -0.75 4.63 4.40 2a6pA1 HIS 13 HB2 -0.05 0.08 0.02 -0.04 3.26 3.27 2a6pA1 HIS 13 HB3 -0.13 0.01 0.05 -0.04 3.20 3.09 2a6pA1 HIS 13 HD2 -0.54 0.08 0.01 -0.04 6.97 6.47 2a6pA1 HIS 13 HE1 0.07 -0.11 -0.02 -0.04 7.75 7.64 2a6pA1 GLY 14 H 0.11 0.13 0.17 -0.55 8.43 8.28 2a6pA1 GLY 14 HA2 -0.01 0.09 0.35 -0.51 4.01 3.93 2a6pA1 GLY 14 HA3 0.02 0.13 0.43 -0.51 4.01 4.08 2a6pA1 GLU 15 H -0.01 0.13 0.13 -0.55 8.60 8.31 2a6pA1 GLU 15 HA 0.09 0.07 0.49 -0.75 4.29 4.18 2a6pA1 GLU 15 HB2 0.02 0.11 0.08 -0.04 2.09 2.26 2a6pA1 GLU 15 HB3 -0.00 -0.07 0.03 -0.04 1.99 1.90 2a6pA1 GLU 15 HG2 0.04 -0.07 -0.32 -0.04 2.34 1.95 2a6pA1 GLU 15 HG3 0.05 0.02 0.06 -0.04 2.34 2.43 2a6pA1 THR 16 H 0.10 0.14 0.28 -0.55 8.28 8.25 2a6pA1 THR 16 HA 0.03 0.21 0.89 -0.75 4.39 4.77 2a6pA1 THR 16 HB -0.01 0.07 0.13 -0.04 4.32 4.47 2a6pA1 THR 16 HG23 -0.02 0.07 -0.31 -0.04 1.22 0.91 2a6pA1 ALA 17 H 0.08 0.31 0.16 -0.55 8.40 8.40 2a6pA1 ALA 17 HA 0.11 0.11 0.45 -0.75 4.34 4.26 2a6pA1 ALA 17 HB3 0.17 0.04 0.10 -0.04 1.41 1.68 2a6pA1 TRP 18 H 0.34 0.01 -0.23 -0.55 7.97 7.54 2a6pA1 TRP 18 HA -0.00 0.23 0.60 -0.75 4.62 4.69 2a6pA1 TRP 18 HB2 0.02 -0.08 0.03 -0.04 3.23 3.16 2a6pA1 TRP 18 HB3 0.00 0.11 -0.14 -0.04 3.23 3.16 2a6pA1 TRP 18 HD1 0.00 -0.13 -0.22 -0.04 7.22 6.83 2a6pA1 TRP 18 HE1 0.00 0.05 -0.05 -0.04 10.20 10.16 2a6pA1 TRP 18 HE3 0.01 -0.01 -0.32 -0.04 7.59 7.24 2a6pA1 TRP 18 HZ2 0.00 0.05 -0.05 -0.04 7.44 7.40 2a6pA1 TRP 18 HZ3 0.03 -0.03 0.01 -0.04 7.13 7.10 2a6pA1 TRP 18 HH2 0.01 0.04 -0.07 -0.04 7.19 7.13 2a6pA1 SER 19 H 0.21 -0.01 -0.08 -0.55 8.46 8.04 2a6pA1 SER 19 HA 0.10 0.19 0.44 -0.75 4.49 4.47 2a6pA1 SER 19 HB2 0.08 0.08 0.09 -0.04 3.95 4.17 2a6pA1 SER 19 HB3 0.17 0.01 0.15 -0.04 3.93 4.22 2a6pA1 THR 20 H 0.09 0.31 -0.19 -0.55 8.28 7.94 2a6pA1 THR 20 HA 0.04 0.07 0.39 -0.75 4.39 4.14 2a6pA1 THR 20 HB 0.03 0.04 0.07 -0.04 4.32 4.42 2a6pA1 THR 20 HG23 0.05 0.05 0.06 -0.04 1.22 1.34 2a6pA1 LEU 21 H 0.04 0.15 -0.56 -0.55 8.37 7.45 2a6pA1 LEU 21 HA -0.02 0.16 0.70 -0.75 4.35 4.44 2a6pA1 LEU 21 HB2 -0.08 0.03 0.12 -0.04 1.64 1.68 2a6pA1 LEU 21 HB3 -0.09 -0.02 0.14 -0.04 1.64 1.63 2a6pA1 LEU 21 HG 0.00 0.05 0.03 -0.04 1.64 1.68 2a6pA1 LEU 21 HD13 -0.09 -0.02 0.04 -0.04 0.93 0.82 2a6pA1 LEU 21 HD23 -0.03 0.01 -0.01 -0.04 0.89 0.83 2a6pA1 GLY 22 H 0.00 0.37 -0.34 -0.55 8.43 7.92 2a6pA1 GLY 22 HA2 -0.03 0.03 0.32 -0.51 4.01 3.82 2a6pA1 GLY 22 HA3 -0.03 0.04 0.49 -0.51 4.01 4.00 2a6pA1 ARG 23 H -0.04 0.37 -0.14 -0.55 8.46 8.10 2a6pA1 ARG 23 HA -0.09 0.16 0.22 -0.75 4.34 3.88 2a6pA1 ARG 23 HB2 -0.08 -0.17 -0.04 -0.04 1.90 1.56 2a6pA1 ARG 23 HB3 -0.39 0.05 -0.14 -0.04 1.80 1.28 2a6pA1 ARG 23 HG2 -0.29 0.08 -0.11 -0.04 1.67 1.32 2a6pA1 ARG 23 HG3 -0.20 -0.04 -0.13 -0.04 1.67 1.27 2a6pA1 ARG 23 HD2 -0.44 0.01 0.01 -0.04 3.22 2.76 2a6pA1 ARG 23 HD3 -0.88 -0.16 0.02 -0.04 3.22 2.15 2a6pA1 HIS 24 H 0.05 0.56 0.03 -0.55 8.41 8.51 2a6pA1 HIS 24 HA -0.18 0.04 0.59 -0.75 4.63 4.32 2a6pA1 HIS 24 HB2 -0.44 0.13 0.14 -0.04 3.26 3.06 2a6pA1 HIS 24 HB3 -1.68 -0.10 -0.09 -0.04 3.20 1.29 2a6pA1 HIS 24 HD2 -0.17 -0.09 -0.06 -0.04 6.97 6.61 2a6pA1 HIS 24 HE1 0.08 -0.08 -0.04 -0.04 7.75 7.67 2a6pA1 THR 25 H 0.17 0.22 0.15 -0.55 8.28 8.27 2a6pA1 THR 25 HA 0.38 0.08 0.91 -0.75 4.39 5.01 2a6pA1 THR 25 HB 0.20 -0.01 0.14 -0.04 4.32 4.60 2a6pA1 THR 25 HG23 -0.19 0.01 -0.09 -0.04 1.22 0.91 2a6pA1 GLY 26 H 0.30 0.05 0.07 -0.55 8.43 8.29 2a6pA1 GLY 26 HA2 0.11 0.22 0.82 -0.51 4.01 4.65 2a6pA1 GLY 26 HA3 0.20 -0.08 0.40 -0.51 4.01 4.01 2a6pA1 GLY 27 H 0.06 0.09 0.16 -0.55 8.43 8.20 2a6pA1 GLY 27 HA2 -0.04 0.12 0.46 -0.51 4.01 4.04 2a6pA1 GLY 27 HA3 -0.01 0.06 0.32 -0.51 4.01 3.88 2a6pA1 THR 28 H 0.00 -0.12 -0.21 -0.55 8.28 7.41 2a6pA1 THR 28 HA -0.10 0.08 0.35 -0.75 4.39 3.97 2a6pA1 THR 28 HB -0.39 -0.09 0.01 -0.04 4.32 3.82 2a6pA1 THR 28 HG23 -0.59 0.02 -0.20 -0.04 1.22 0.42 2a6pA1 GLU 29 H -0.14 0.17 0.14 -0.55 8.60 8.22 2a6pA1 GLU 29 HA -0.14 0.07 0.71 -0.75 4.29 4.17 2a6pA1 GLU 29 HB2 -0.10 0.02 0.24 -0.04 2.09 2.21 2a6pA1 GLU 29 HB3 -0.09 -0.02 0.11 -0.04 1.99 1.94 2a6pA1 GLU 29 HG2 -0.07 0.12 0.09 -0.04 2.34 2.43 2a6pA1 GLU 29 HG3 -0.06 0.04 0.07 -0.04 2.34 2.36 2a6pA1 VAL 30 H -0.27 0.29 0.12 -0.55 8.24 7.82 2a6pA1 VAL 30 HA -0.30 0.15 0.72 -0.75 4.13 3.95 2a6pA1 VAL 30 HB -0.34 -0.00 0.05 -0.04 2.12 1.79 2a6pA1 VAL 30 HG13 -0.24 0.02 0.03 -0.04 0.97 0.74 2a6pA1 VAL 30 HG23 -1.24 0.02 -0.15 -0.04 0.95 -0.46 2a6pA1 GLU 31 H -0.12 0.12 0.16 -0.55 8.60 8.21 2a6pA1 GLU 31 HA -0.09 0.11 0.66 -0.75 4.29 4.22 2a6pA1 GLU 31 HB2 -0.04 -0.04 0.07 -0.04 2.09 2.04 2a6pA1 GLU 31 HB3 -0.04 0.11 0.09 -0.04 1.99 2.11 2a6pA1 GLU 31 HG2 -0.07 -0.02 -0.01 -0.04 2.34 2.20 2a6pA1 GLU 31 HG3 -0.04 0.05 0.02 -0.04 2.34 2.33 2a6pA1 LEU 32 H -0.05 0.13 0.14 -0.55 8.37 8.04 2a6pA1 LEU 32 HA -0.02 0.19 0.56 -0.75 4.35 4.33 2a6pA1 LEU 32 HB2 -0.02 0.00 0.05 -0.04 1.64 1.63 2a6pA1 LEU 32 HB3 -0.01 -0.03 -0.03 -0.04 1.64 1.54 2a6pA1 LEU 32 HG -0.05 -0.07 0.07 -0.04 1.64 1.55 2a6pA1 LEU 32 HD13 -0.01 0.03 -0.14 -0.04 0.93 0.76 2a6pA1 LEU 32 HD23 0.00 -0.00 -0.09 -0.04 0.89 0.76 2a6pA1 THR 33 H 0.01 0.47 0.27 -0.55 8.28 8.48 2a6pA1 THR 33 HA 0.01 0.22 0.61 -0.75 4.39 4.47 2a6pA1 THR 33 HB 0.01 0.00 0.15 -0.04 4.32 4.45 2a6pA1 THR 33 HG23 0.03 0.03 -0.13 -0.04 1.22 1.11 2a6pA1 ASP 34 H 0.00 0.24 0.16 -0.55 8.40 8.25 2a6pA1 ASP 34 HA -0.00 0.15 0.44 -0.75 4.63 4.46 2a6pA1 ASP 34 HB2 0.00 -0.02 0.12 -0.04 2.71 2.77 2a6pA1 ASP 34 HB3 0.00 0.08 0.03 -0.04 2.70 2.78 2a6pA1 THR 35 H 0.00 0.05 -0.20 -0.55 8.28 7.58 2a6pA1 THR 35 HA -0.01 0.18 0.45 -0.75 4.39 4.26 2a6pA1 THR 35 HB 0.00 -0.08 0.00 -0.04 4.32 4.21 2a6pA1 THR 35 HG23 -0.01 0.03 -0.03 -0.04 1.22 1.17 2a6pA1 GLY 36 H -0.01 -0.01 -0.43 -0.55 8.43 7.44 2a6pA1 GLY 36 HA2 -0.03 -0.14 0.50 -0.51 4.01 3.83 2a6pA1 GLY 36 HA3 -0.00 0.18 0.35 -0.51 4.01 4.03 2a6pA1 ARG 37 H -0.01 0.42 -0.22 -0.55 8.46 8.10 2a6pA1 ARG 37 HA -0.01 0.04 0.40 -0.75 4.34 4.01 2a6pA1 ARG 37 HB2 -0.01 0.11 0.08 -0.04 1.90 2.05 2a6pA1 ARG 37 HB3 -0.01 0.04 0.02 -0.04 1.80 1.81 2a6pA1 ARG 37 HG2 -0.01 -0.08 -0.06 -0.04 1.67 1.48 2a6pA1 ARG 37 HG3 -0.01 0.06 -0.05 -0.04 1.67 1.63 2a6pA1 ARG 37 HD2 -0.01 -0.03 -0.05 -0.04 3.22 3.09 2a6pA1 ARG 37 HD3 -0.01 0.05 -0.01 -0.04 3.22 3.20 2a6pA1 THR 38 H -0.02 0.35 -0.24 -0.55 8.28 7.82 2a6pA1 THR 38 HA -0.01 0.09 0.43 -0.75 4.39 4.15 2a6pA1 THR 38 HB -0.02 0.04 0.13 -0.04 4.32 4.43 2a6pA1 THR 38 HG23 0.01 0.01 -0.04 -0.04 1.22 1.15 2a6pA1 GLN 39 H -0.08 0.44 -0.16 -0.55 8.47 8.13 2a6pA1 GLN 39 HA -0.18 0.04 0.38 -0.75 4.36 3.84 2a6pA1 GLN 39 HB2 -0.14 0.01 0.24 -0.04 2.15 2.21 2a6pA1 GLN 39 HB3 -0.27 0.03 -0.04 -0.04 2.02 1.70 2a6pA1 GLN 39 HG2 -1.24 0.01 0.03 -0.04 2.40 1.16 2a6pA1 GLN 39 HG3 -0.28 0.11 0.07 -0.04 2.39 2.25 2a6pA1 GLN 39 HE21 -0.06 -0.08 -0.03 -0.04 6.97 6.76 2a6pA1 GLN 39 HE22 -0.22 0.06 -0.03 -0.04 7.69 7.46 2a6pA1 ALA 40 H -0.04 0.45 -0.15 -0.55 8.40 8.12 2a6pA1 ALA 40 HA -0.00 0.01 0.38 -0.75 4.34 3.97 2a6pA1 ALA 40 HB3 -0.00 0.04 0.13 -0.04 1.41 1.54 2a6pA1 GLU 41 H -0.01 0.42 -0.26 -0.55 8.60 8.20 2a6pA1 GLU 41 HA 0.00 0.27 0.35 -0.75 4.29 4.16 2a6pA1 GLU 41 HB2 0.00 0.06 0.21 -0.04 2.09 2.31 2a6pA1 GLU 41 HB3 0.00 -0.04 0.03 -0.04 1.99 1.95 2a6pA1 GLU 41 HG2 -0.00 0.10 0.09 -0.04 2.34 2.49 2a6pA1 GLU 41 HG3 -0.00 0.08 0.09 -0.04 2.34 2.47 2a6pA1 LEU 42 H 0.01 0.53 -0.14 -0.55 8.37 8.23 2a6pA1 LEU 42 HA 0.03 0.04 0.47 -0.75 4.35 4.13 2a6pA1 LEU 42 HB2 0.08 0.02 0.04 -0.04 1.64 1.74 2a6pA1 LEU 42 HB3 0.07 0.10 -0.11 -0.04 1.64 1.66 2a6pA1 LEU 42 HG 0.03 0.10 0.04 -0.04 1.64 1.77 2a6pA1 LEU 42 HD13 0.08 -0.00 -0.04 -0.04 0.93 0.93 2a6pA1 LEU 42 HD23 0.03 0.01 0.02 -0.04 0.89 0.91 2a6pA1 ALA 43 H 0.03 0.55 -0.13 -0.55 8.40 8.30 2a6pA1 ALA 43 HA 0.05 -0.04 0.43 -0.75 4.34 4.03 2a6pA1 ALA 43 HB3 0.03 0.04 0.07 -0.04 1.41 1.51 2a6pA1 GLY 44 H 0.01 0.53 -0.09 -0.55 8.43 8.34 2a6pA1 GLY 44 HA2 0.01 -0.05 0.41 -0.51 4.01 3.87 2a6pA1 GLY 44 HA3 0.01 0.33 0.43 -0.51 4.01 4.27 2a6pA1 GLN 45 H 0.01 0.27 -0.47 -0.55 8.47 7.74 2a6pA1 GLN 45 HA 0.01 0.03 0.44 -0.75 4.36 4.08 2a6pA1 GLN 45 HB2 0.01 0.11 0.22 -0.04 2.15 2.46 2a6pA1 GLN 45 HB3 0.02 0.09 0.12 -0.04 2.02 2.20 2a6pA1 GLN 45 HG2 0.01 -0.04 0.02 -0.04 2.40 2.34 2a6pA1 GLN 45 HG3 0.01 -0.02 0.06 -0.04 2.39 2.40 2a6pA1 GLN 45 HE21 0.01 -0.06 -0.01 -0.04 6.97 6.87 2a6pA1 GLN 45 HE22 0.01 0.02 -0.01 -0.04 7.69 7.67 2a6pA1 LEU 46 H 0.02 0.46 -0.11 -0.55 8.37 8.19 2a6pA1 LEU 46 HA 0.00 0.01 0.43 -0.75 4.35 4.04 2a6pA1 LEU 46 HB2 0.02 -0.01 0.09 -0.04 1.64 1.69 2a6pA1 LEU 46 HB3 0.02 0.16 0.18 -0.04 1.64 1.95 2a6pA1 LEU 46 HG -0.00 0.00 -0.26 -0.04 1.64 1.34 2a6pA1 LEU 46 HD13 -0.00 -0.01 -0.03 -0.04 0.93 0.85 2a6pA1 LEU 46 HD23 0.00 -0.02 -0.28 -0.04 0.89 0.55 2a6pA1 LEU 47 H 0.01 0.61 -0.10 -0.55 8.37 8.34 2a6pA1 LEU 47 HA -0.01 -0.01 0.33 -0.75 4.35 3.90 2a6pA1 LEU 47 HB2 0.00 0.12 0.11 -0.04 1.64 1.83 2a6pA1 LEU 47 HB3 -0.00 -0.02 -0.10 -0.04 1.64 1.48 2a6pA1 LEU 47 HG -0.01 -0.04 -0.10 -0.04 1.64 1.44 2a6pA1 LEU 47 HD13 -0.01 -0.02 -0.12 -0.04 0.93 0.74 2a6pA1 LEU 47 HD23 0.01 0.02 -0.23 -0.04 0.89 0.65 2a6pA1 GLY 48 H 0.00 0.37 -0.57 -0.55 8.43 7.68 2a6pA1 GLY 48 HA2 0.00 -0.01 0.37 -0.51 4.01 3.86 2a6pA1 GLY 48 HA3 0.00 0.11 0.31 -0.51 4.01 3.92 2a6pA1 GLU 49 H -0.00 0.37 -0.31 -0.55 8.60 8.12 2a6pA1 GLU 49 HA -0.00 0.14 0.83 -0.75 4.29 4.50 2a6pA1 GLU 49 HB2 -0.00 -0.05 0.18 -0.04 2.09 2.18 2a6pA1 GLU 49 HB3 -0.00 -0.03 0.05 -0.04 1.99 1.97 2a6pA1 GLU 49 HG2 -0.00 0.16 0.10 -0.04 2.34 2.56 2a6pA1 GLU 49 HG3 -0.00 -0.00 -0.06 -0.04 2.34 2.23 2a6pA1 LEU 50 H -0.01 0.46 -0.52 -0.55 8.37 7.75 2a6pA1 LEU 50 HA -0.01 0.13 0.68 -0.75 4.35 4.39 2a6pA1 LEU 50 HB2 -0.01 0.18 0.05 -0.04 1.64 1.81 2a6pA1 LEU 50 HB3 -0.02 -0.07 0.01 -0.04 1.64 1.53 2a6pA1 LEU 50 HG -0.01 0.24 -0.10 -0.04 1.64 1.72 2a6pA1 LEU 50 HD13 -0.02 -0.04 -0.11 -0.04 0.93 0.71 2a6pA1 LEU 50 HD23 -0.02 -0.00 -0.08 -0.04 0.89 0.75 2a6pA1 GLU 51 H -0.00 0.17 -0.30 -0.55 8.60 7.92 2a6pA1 GLU 51 HA -0.00 0.03 0.31 -0.75 4.29 3.87 2a6pA1 GLU 51 HB2 -0.01 0.10 -0.17 -0.04 2.09 1.97 2a6pA1 GLU 51 HB3 -0.00 -0.03 0.09 -0.04 1.99 2.00 2a6pA1 GLU 51 HG2 -0.00 0.01 0.01 -0.04 2.34 2.32 2a6pA1 GLU 51 HG3 -0.00 0.05 -0.20 -0.04 2.34 2.15 2a6pA1 LEU 52 H 0.00 0.10 -0.06 -0.55 8.37 7.87 2a6pA1 LEU 52 HA 0.01 0.14 0.59 -0.75 4.35 4.33 2a6pA1 LEU 52 HB2 0.00 -0.01 -0.02 -0.04 1.64 1.57 2a6pA1 LEU 52 HB3 0.00 -0.03 -0.08 -0.04 1.64 1.49 2a6pA1 LEU 52 HG -0.01 0.04 -0.14 -0.04 1.64 1.49 2a6pA1 LEU 52 HD13 -0.01 -0.01 -0.11 -0.04 0.93 0.75 2a6pA1 LEU 52 HD23 -0.02 0.04 -0.21 -0.04 0.89 0.66 2a6pA1 ASP 53 H 0.06 0.13 0.14 -0.55 8.40 8.18 2a6pA1 ASP 53 HA 0.04 0.11 0.70 -0.75 4.63 4.73 2a6pA1 ASP 53 HB2 0.10 0.07 0.10 -0.04 2.71 2.94 2a6pA1 ASP 53 HB3 0.23 -0.11 0.22 -0.04 2.70 2.99 2a6pA1 ASP 54 H 0.02 0.19 0.18 -0.55 8.40 8.24 2a6pA1 ASP 54 HA 0.00 0.02 0.32 -0.75 4.63 4.23 2a6pA1 ASP 54 HB2 0.01 -0.03 0.08 -0.04 2.71 2.73 2a6pA1 ASP 54 HB3 0.01 0.07 -0.06 -0.04 2.70 2.68 2a6pA1 PRO 55 HA -0.02 0.35 0.41 -0.51 4.44 4.66 2a6pA1 PRO 55 HB2 -0.01 -0.03 -0.14 -0.04 2.28 2.06 2a6pA1 PRO 55 HB3 -0.02 -0.01 -0.20 -0.04 2.02 1.75 2a6pA1 PRO 55 HG2 -0.00 0.04 -0.13 -0.04 2.03 1.90 2a6pA1 PRO 55 HG3 0.00 -0.08 -0.32 -0.04 2.03 1.59 2a6pA1 PRO 55 HD2 -0.00 0.09 -0.00 -0.04 3.68 3.72 2a6pA1 PRO 55 HD3 0.01 0.09 -0.33 -0.04 3.65 3.37 2a6pA1 ILE 56 H -0.05 0.53 0.33 -0.55 8.25 8.51 2a6pA1 ILE 56 HA -0.05 0.13 0.86 -0.75 4.18 4.37 2a6pA1 ILE 56 HB -0.13 0.09 0.08 -0.04 1.89 1.89 2a6pA1 ILE 56 HG12 -0.14 -0.07 -0.30 -0.04 1.49 0.93 2a6pA1 ILE 56 HG13 -0.12 0.00 0.02 -0.04 1.21 1.08 2a6pA1 ILE 56 HG23 -0.19 0.03 0.13 -0.04 0.93 0.85 2a6pA1 ILE 56 HD13 -0.63 -0.00 -0.06 -0.04 0.88 0.15 2a6pA1 VAL 57 H -0.02 0.21 0.17 -0.55 8.24 8.05 2a6pA1 VAL 57 HA 0.03 0.30 1.05 -0.75 4.13 4.76 2a6pA1 VAL 57 HB 0.00 -0.01 0.22 -0.04 2.12 2.29 2a6pA1 VAL 57 HG13 0.03 -0.01 -0.26 -0.04 0.97 0.69 2a6pA1 VAL 57 HG23 0.00 0.02 -0.17 -0.04 0.95 0.77 2a6pA1 ILE 58 H 0.15 0.72 0.40 -0.55 8.25 8.96 2a6pA1 ILE 58 HA 0.02 0.21 0.98 -0.75 4.18 4.64 2a6pA1 ILE 58 HB 0.22 -0.00 0.12 -0.04 1.89 2.19 2a6pA1 ILE 58 HG12 0.13 -0.00 -0.09 -0.04 1.49 1.49 2a6pA1 ILE 58 HG13 0.02 -0.00 -0.12 -0.04 1.21 1.06 2a6pA1 ILE 58 HG23 -0.09 -0.02 -0.14 -0.04 0.93 0.65 2a6pA1 ILE 58 HD13 0.07 -0.07 -0.32 -0.04 0.88 0.52 2a6pA1 CYS 59 H -0.01 0.69 0.44 -0.55 8.50 9.07 2a6pA1 CYS 59 HA 0.01 0.23 1.16 -0.75 4.58 5.23 2a6pA1 CYS 59 HB2 0.01 -0.01 -0.18 -0.04 2.97 2.74 2a6pA1 CYS 59 HB3 -0.00 -0.03 0.00 -0.04 2.97 2.90 2a6pA1 SER 60 H 0.01 0.48 0.29 -0.55 8.46 8.69 2a6pA1 SER 60 HA -0.01 0.16 0.48 -0.75 4.49 4.36 2a6pA1 SER 60 HB2 0.12 0.20 -0.01 -0.04 3.95 4.21 2a6pA1 SER 60 HB3 0.05 -0.02 0.12 -0.04 3.93 4.04 2a6pA1 PRO 61 HA -0.01 0.15 0.34 -0.51 4.44 4.41 2a6pA1 PRO 61 HB2 -0.02 -0.01 -0.05 -0.04 2.28 2.15 2a6pA1 PRO 61 HB3 -0.02 0.07 0.01 -0.04 2.02 2.04 2a6pA1 PRO 61 HG2 -0.05 -0.03 -0.12 -0.04 2.03 1.79 2a6pA1 PRO 61 HG3 -0.03 0.04 -0.28 -0.04 2.03 1.72 2a6pA1 PRO 61 HD2 -0.02 0.02 0.10 -0.04 3.68 3.74 2a6pA1 PRO 61 HD3 -0.04 0.43 0.02 -0.04 3.65 4.02 2a6pA1 ARG 62 H 0.06 0.01 -0.32 -0.55 8.46 7.65 2a6pA1 ARG 62 HA -0.02 0.11 0.39 -0.75 4.34 4.07 2a6pA1 ARG 62 HB2 0.13 -0.07 0.00 -0.04 1.90 1.91 2a6pA1 ARG 62 HB3 0.01 -0.06 0.08 -0.04 1.80 1.79 2a6pA1 ARG 62 HG2 0.06 -0.07 0.04 -0.04 1.67 1.66 2a6pA1 ARG 62 HG3 0.10 0.04 0.04 -0.04 1.67 1.81 2a6pA1 ARG 62 HD2 -0.06 0.15 0.03 -0.04 3.22 3.31 2a6pA1 ARG 62 HD3 -0.04 0.01 -0.06 -0.04 3.22 3.09 2a6pA1 ARG 63 H -0.05 0.17 0.19 -0.55 8.46 8.21 2a6pA1 ARG 63 HA -0.04 0.18 0.48 -0.75 4.34 4.21 2a6pA1 ARG 63 HB2 -0.05 0.08 0.13 -0.04 1.90 2.02 2a6pA1 ARG 63 HB3 -0.07 0.00 0.05 -0.04 1.80 1.74 2a6pA1 ARG 63 HG2 -0.04 0.05 -0.01 -0.04 1.67 1.62 2a6pA1 ARG 63 HG3 -0.05 -0.06 -0.08 -0.04 1.67 1.44 2a6pA1 ARG 63 HD2 -0.03 0.02 0.08 -0.04 3.22 3.25 2a6pA1 ARG 63 HD3 -0.03 0.06 0.02 -0.04 3.22 3.23 2a6pA1 ARG 64 H -0.11 0.13 -0.08 -0.55 8.46 7.85 2a6pA1 ARG 64 HA -0.10 0.05 0.42 -0.75 4.34 3.95 2a6pA1 ARG 64 HB2 -0.35 0.02 -0.04 -0.04 1.90 1.49 2a6pA1 ARG 64 HB3 -0.21 0.24 0.07 -0.04 1.80 1.86 2a6pA1 ARG 64 HG2 -0.18 -0.10 0.03 -0.04 1.67 1.38 2a6pA1 ARG 64 HG3 -0.56 0.02 -0.15 -0.04 1.67 0.95 2a6pA1 ARG 64 HD2 -0.93 0.02 -0.07 -0.04 3.22 2.20 2a6pA1 ARG 64 HD3 -0.27 0.05 -0.01 -0.04 3.22 2.95 2a6pA1 THR 65 H -0.08 0.14 -0.49 -0.55 8.28 7.30 2a6pA1 THR 65 HA -0.01 0.08 0.65 -0.75 4.39 4.36 2a6pA1 THR 65 HB -0.03 0.07 -0.05 -0.04 4.32 4.27 2a6pA1 THR 65 HG23 -0.24 -0.02 -0.07 -0.04 1.22 0.84 2a6pA1 LEU 66 H -0.03 0.43 -0.07 -0.55 8.37 8.16 2a6pA1 LEU 66 HA -0.01 0.07 0.39 -0.75 4.35 4.04 2a6pA1 LEU 66 HB2 -0.02 -0.03 0.16 -0.04 1.64 1.71 2a6pA1 LEU 66 HB3 -0.02 -0.01 -0.02 -0.04 1.64 1.55 2a6pA1 LEU 66 HG -0.01 0.22 -0.05 -0.04 1.64 1.76 2a6pA1 LEU 66 HD13 -0.02 -0.03 -0.07 -0.04 0.93 0.77 2a6pA1 LEU 66 HD23 -0.01 -0.03 -0.07 -0.04 0.89 0.74 2a6pA1 ASP 67 H -0.03 0.67 -0.13 -0.55 8.40 8.36 2a6pA1 ASP 67 HA -0.02 0.05 0.36 -0.75 4.63 4.26 2a6pA1 ASP 67 HB2 -0.04 0.29 0.18 -0.04 2.71 3.10 2a6pA1 ASP 67 HB3 -0.03 -0.02 -0.05 -0.04 2.70 2.56 2a6pA1 THR 68 H -0.01 0.28 -0.38 -0.55 8.28 7.62 2a6pA1 THR 68 HA 0.00 -0.02 0.39 -0.75 4.39 4.01 2a6pA1 THR 68 HB 0.02 0.15 0.16 -0.04 4.32 4.61 2a6pA1 THR 68 HG23 0.02 0.01 -0.08 -0.04 1.22 1.12 2a6pA1 ALA 69 H 0.00 0.51 -0.22 -0.55 8.40 8.14 2a6pA1 ALA 69 HA 0.01 0.02 0.29 -0.75 4.34 3.91 2a6pA1 ALA 69 HB3 0.00 0.03 0.00 -0.04 1.41 1.40 2a6pA1 LYS 70 H -0.00 0.46 -0.16 -0.55 8.42 8.16 2a6pA1 LYS 70 HA -0.00 0.15 0.44 -0.75 4.32 4.15 2a6pA1 LYS 70 HB2 -0.01 0.00 0.11 -0.04 1.87 1.93 2a6pA1 LYS 70 HB3 -0.01 0.05 0.16 -0.04 1.79 1.96 2a6pA1 LYS 70 HG2 -0.00 0.01 -0.19 -0.04 1.46 1.23 2a6pA1 LYS 70 HG3 -0.00 0.02 0.03 -0.04 1.46 1.46 2a6pA1 LYS 70 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.61 2a6pA1 LYS 70 HD3 -0.01 -0.04 -0.02 -0.04 1.68 1.57 2a6pA1 LYS 70 HE2 -0.01 0.00 -0.04 -0.04 2.99 2.91 2a6pA1 LYS 70 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.95 2a6pA1 LEU 71 H -0.00 0.60 -0.04 -0.55 8.37 8.38 2a6pA1 LEU 71 HA -0.00 0.02 0.42 -0.75 4.35 4.04 2a6pA1 LEU 71 HB2 -0.00 0.03 0.09 -0.04 1.64 1.71 2a6pA1 LEU 71 HB3 -0.00 -0.02 0.01 -0.04 1.64 1.59 2a6pA1 LEU 71 HG -0.01 0.13 0.08 -0.04 1.64 1.81 2a6pA1 LEU 71 HD13 -0.01 -0.05 -0.03 -0.04 0.93 0.80 2a6pA1 LEU 71 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.84 2a6pA1 ALA 72 H 0.00 0.48 -0.36 -0.55 8.40 7.98 2a6pA1 ALA 72 HA 0.01 0.09 0.51 -0.75 4.34 4.19 2a6pA1 ALA 72 HB3 0.01 -0.03 0.06 -0.04 1.41 1.41 2a6pA1 GLY 73 H 0.00 0.36 -0.71 -0.55 8.43 7.53 2a6pA1 GLY 73 HA2 0.00 0.04 0.28 -0.51 4.01 3.81 2a6pA1 GLY 73 HA3 0.00 0.02 0.42 -0.51 4.01 3.95 2a6pA1 LEU 74 H 0.00 0.55 -0.02 -0.55 8.37 8.36 2a6pA1 LEU 74 HA 0.00 0.18 0.75 -0.75 4.35 4.53 2a6pA1 LEU 74 HB2 0.00 -0.07 -0.12 -0.04 1.64 1.42 2a6pA1 LEU 74 HB3 0.00 -0.03 -0.12 -0.04 1.64 1.46 2a6pA1 LEU 74 HG 0.00 0.04 -0.27 -0.04 1.64 1.38 2a6pA1 LEU 74 HD13 0.01 -0.04 -0.14 -0.04 0.93 0.72 2a6pA1 LEU 74 HD23 0.00 0.02 -0.17 -0.04 0.89 0.70 2a6pA1 THR 75 H -0.00 0.24 0.08 -0.55 8.28 8.05 2a6pA1 THR 75 HA -0.00 0.12 0.80 -0.75 4.39 4.55 2a6pA1 THR 75 HB -0.00 0.02 0.01 -0.04 4.32 4.30 2a6pA1 THR 75 HG23 -0.00 0.02 -0.12 -0.04 1.22 1.08 2a6pA1 VAL 76 H -0.00 0.14 0.00 -0.55 8.24 7.83 2a6pA1 VAL 76 HA 0.00 0.08 0.57 -0.75 4.13 4.03 2a6pA1 VAL 76 HB -0.00 -0.01 0.01 -0.04 2.12 2.07 2a6pA1 VAL 76 HG13 -0.00 -0.01 -0.29 -0.04 0.97 0.63 2a6pA1 VAL 76 HG23 0.00 0.01 -0.15 -0.04 0.95 0.77 2a6pA1 ASN 77 H -0.01 0.53 0.38 -0.55 8.53 8.89 2a6pA1 ASN 77 HA -0.01 0.14 0.73 -0.75 4.76 4.87 2a6pA1 ASN 77 HB2 -0.03 0.03 0.13 -0.04 2.88 2.96 2a6pA1 ASN 77 HB3 -0.03 -0.01 0.05 -0.04 2.79 2.76 2a6pA1 ASN 77 HD21 -0.01 0.06 -0.01 -0.04 7.03 7.03 2a6pA1 ASN 77 HD22 -0.01 -0.02 0.01 -0.04 7.74 7.68 2a6pA1 GLU 78 H -0.01 0.43 0.29 -0.55 8.60 8.77 2a6pA1 GLU 78 HA -0.00 0.18 0.80 -0.75 4.29 4.51 2a6pA1 GLU 78 HB2 -0.00 -0.09 0.03 -0.04 2.09 1.98 2a6pA1 GLU 78 HB3 -0.00 0.01 -0.02 -0.04 1.99 1.93 2a6pA1 GLU 78 HG2 -0.02 -0.10 -0.60 -0.04 2.34 1.57 2a6pA1 GLU 78 HG3 -0.02 -0.00 -0.15 -0.04 2.34 2.13 2a6pA1 VAL 79 H -0.01 0.26 0.12 -0.55 8.24 8.06 2a6pA1 VAL 79 HA -0.02 0.26 0.93 -0.75 4.13 4.55 2a6pA1 VAL 79 HB -0.01 -0.01 0.11 -0.04 2.12 2.16 2a6pA1 VAL 79 HG13 -0.02 0.00 -0.22 -0.04 0.97 0.70 2a6pA1 VAL 79 HG23 -0.01 0.01 -0.16 -0.04 0.95 0.75 2a6pA1 THR 80 H -0.04 0.64 0.23 -0.55 8.28 8.55 2a6pA1 THR 80 HA -0.04 0.15 0.75 -0.75 4.39 4.49 2a6pA1 THR 80 HB -0.03 0.18 -0.13 -0.04 4.32 4.30 2a6pA1 THR 80 HG23 -0.07 0.00 -0.14 -0.04 1.22 0.97 2a6pA1 GLY 81 H -0.06 0.26 0.16 -0.55 8.43 8.24 2a6pA1 GLY 81 HA2 -0.09 0.04 0.49 -0.51 4.01 3.93 2a6pA1 GLY 81 HA3 -0.09 0.10 0.36 -0.51 4.01 3.87 2a6pA1 LEU 82 H -0.11 0.02 -0.61 -0.55 8.37 7.13 2a6pA1 LEU 82 HA -0.18 0.07 0.35 -0.75 4.35 3.84 2a6pA1 LEU 82 HB2 -0.07 -0.01 0.02 -0.04 1.64 1.53 2a6pA1 LEU 82 HB3 -0.12 0.01 -0.08 -0.04 1.64 1.41 2a6pA1 LEU 82 HG -0.04 0.03 -0.17 -0.04 1.64 1.42 2a6pA1 LEU 82 HD13 -0.02 0.01 0.05 -0.04 0.93 0.93 2a6pA1 LEU 82 HD23 -0.00 0.01 -0.15 -0.04 0.89 0.71 2a6pA1 LEU 83 H -0.19 0.37 -0.36 -0.55 8.37 7.63 2a6pA1 LEU 83 HA -0.49 0.21 0.67 -0.75 4.35 3.99 2a6pA1 LEU 83 HB2 -0.08 0.03 -0.12 -0.04 1.64 1.42 2a6pA1 LEU 83 HB3 0.00 -0.08 0.04 -0.04 1.64 1.56 2a6pA1 LEU 83 HG -0.25 -0.03 -0.20 -0.04 1.64 1.13 2a6pA1 LEU 83 HD13 -0.21 -0.03 -0.28 -0.04 0.93 0.37 2a6pA1 LEU 83 HD23 -0.56 0.02 -0.23 -0.04 0.89 0.08 2a6pA1 ALA 84 H -0.31 0.51 -0.41 -0.55 8.40 7.64 2a6pA1 ALA 84 HA -0.05 -0.10 0.42 -0.75 4.34 3.86 2a6pA1 ALA 84 HB3 -0.17 -0.01 0.12 -0.04 1.41 1.31 2a6pA1 GLU 85 H -0.51 0.06 0.13 -0.55 8.60 7.74 2a6pA1 GLU 85 HA 0.05 -0.04 0.45 -0.75 4.29 3.99 2a6pA1 GLU 85 HB2 -0.77 -0.04 0.20 -0.04 2.09 1.45 2a6pA1 GLU 85 HB3 -0.26 0.05 0.15 -0.04 1.99 1.90 2a6pA1 GLU 85 HG2 0.27 0.23 0.18 -0.04 2.34 2.98 2a6pA1 GLU 85 HG3 0.02 0.20 0.07 -0.04 2.34 2.59 2a6pA1 TRP 86 H 0.23 -0.04 0.11 -0.55 7.97 7.73 2a6pA1 TRP 86 HA -0.15 0.10 0.36 -0.75 4.62 4.18 2a6pA1 TRP 86 HB2 -0.06 -0.05 0.05 -0.04 3.23 3.13 2a6pA1 TRP 86 HB3 -0.62 -0.04 -0.04 -0.04 3.23 2.49 2a6pA1 TRP 86 HD1 -0.21 0.09 -0.32 -0.04 7.22 6.73 2a6pA1 TRP 86 HE1 -0.03 0.47 -0.05 -0.04 10.20 10.54 2a6pA1 TRP 86 HE3 -0.29 -0.07 -0.15 -0.04 7.59 7.04 2a6pA1 TRP 86 HZ2 -0.05 -0.08 -0.29 -0.04 7.44 6.98 2a6pA1 TRP 86 HZ3 -0.79 0.05 -0.17 -0.04 7.13 6.18 2a6pA1 TRP 86 HH2 -0.12 0.07 -0.16 -0.04 7.19 6.94 2a6pA1 ASP 87 H -0.03 0.16 0.15 -0.55 8.40 8.13 2a6pA1 ASP 87 HA -0.03 0.01 0.54 -0.75 4.63 4.39 2a6pA1 ASP 87 HB2 -0.04 0.14 0.13 -0.04 2.71 2.90 2a6pA1 ASP 87 HB3 0.03 -0.11 0.25 -0.04 2.70 2.82 2a6pA1 TYR 88 H 0.10 0.10 0.15 -0.55 8.29 8.09 2a6pA1 TYR 88 HA 0.11 0.17 0.40 -0.75 4.56 4.49 2a6pA1 TYR 88 HB2 0.14 -0.06 -0.08 -0.04 3.06 3.03 2a6pA1 TYR 88 HB3 0.09 0.01 -0.17 -0.04 2.98 2.88 2a6pA1 TYR 88 HD2 0.10 -0.07 -0.25 -0.04 7.15 6.89 2a6pA1 TYR 88 HE2 0.21 0.10 -0.23 -0.04 6.85 6.89 2a6pA1 GLY 89 H 0.11 -0.03 -0.37 -0.55 8.43 7.59 2a6pA1 GLY 89 HA2 0.05 0.10 0.18 -0.51 4.01 3.83 2a6pA1 GLY 89 HA3 0.01 0.09 -0.25 -0.51 4.01 3.36 2a6pA1 SER 90 H -0.09 0.85 0.29 -0.55 8.46 8.96 2a6pA1 SER 90 HA 0.01 0.02 0.37 -0.75 4.49 4.14 2a6pA1 SER 90 HB2 -0.24 -0.02 0.10 -0.04 3.95 3.76 2a6pA1 SER 90 HB3 -0.01 -0.02 0.09 -0.04 3.93 3.95 2a6pA1 TYR 91 H -0.03 0.43 -0.16 -0.55 8.29 7.98 2a6pA1 TYR 91 HA -0.17 0.15 0.57 -0.75 4.56 4.35 2a6pA1 TYR 91 HB2 -0.14 0.06 0.05 -0.04 3.06 2.99 2a6pA1 TYR 91 HB3 -0.45 -0.06 0.06 -0.04 2.98 2.48 2a6pA1 TYR 91 HD2 -0.41 0.01 -0.18 -0.04 7.15 6.53 2a6pA1 TYR 91 HE2 -0.45 0.03 -0.02 -0.04 6.85 6.37 2a6pA1 GLU 92 H 0.15 0.43 -0.54 -0.55 8.60 8.09 2a6pA1 GLU 92 HA 0.21 -0.08 0.34 -0.75 4.29 4.02 2a6pA1 GLU 92 HB2 0.20 -0.07 0.02 -0.04 2.09 2.21 2a6pA1 GLU 92 HB3 0.15 0.14 0.04 -0.04 1.99 2.27 2a6pA1 GLU 92 HG2 0.20 0.01 -0.02 -0.04 2.34 2.50 2a6pA1 GLU 92 HG3 0.38 0.11 -0.15 -0.04 2.34 2.64 2a6pA1 GLY 93 H 0.18 0.62 0.34 -0.55 8.43 9.03 2a6pA1 GLY 93 HA2 -0.54 -0.10 0.34 -0.51 4.01 3.20 2a6pA1 GLY 93 HA3 -0.21 0.13 0.55 -0.51 4.01 3.97 2a6pA1 LEU 94 H -0.12 0.73 -0.25 -0.55 8.37 8.18 2a6pA1 LEU 94 HA -0.20 0.08 0.66 -0.75 4.35 4.13 2a6pA1 LEU 94 HB2 -0.35 0.05 0.10 -0.04 1.64 1.40 2a6pA1 LEU 94 HB3 -0.33 -0.02 0.03 -0.04 1.64 1.27 2a6pA1 LEU 94 HG -0.12 0.14 -0.08 -0.04 1.64 1.54 2a6pA1 LEU 94 HD13 -0.30 -0.02 -0.06 -0.04 0.93 0.51 2a6pA1 LEU 94 HD23 -0.16 -0.01 -0.06 -0.04 0.89 0.62 2a6pA1 THR 95 H -0.16 0.07 0.20 -0.55 8.28 7.84 2a6pA1 THR 95 HA 0.03 0.39 0.76 -0.75 4.39 4.81 2a6pA1 THR 95 HB -0.04 0.04 0.18 -0.04 4.32 4.46 2a6pA1 THR 95 HG23 -0.11 0.03 -0.12 -0.04 1.22 0.99 2a6pA1 THR 96 H 0.09 0.26 0.20 -0.55 8.28 8.28 2a6pA1 THR 96 HA -0.05 0.06 0.37 -0.75 4.39 4.01 2a6pA1 THR 96 HB 0.12 0.05 0.13 -0.04 4.32 4.58 2a6pA1 THR 96 HG23 0.28 0.01 -0.05 -0.04 1.22 1.42 2a6pA1 PRO 97 HA -0.03 0.15 0.45 -0.51 4.44 4.50 2a6pA1 PRO 97 HB2 -0.05 -0.01 0.04 -0.04 2.28 2.22 2a6pA1 PRO 97 HB3 -0.03 0.09 0.05 -0.04 2.02 2.09 2a6pA1 PRO 97 HG2 -0.02 0.09 0.07 -0.04 2.03 2.13 2a6pA1 PRO 97 HG3 0.00 0.09 0.05 -0.04 2.03 2.13 2a6pA1 PRO 97 HD2 -0.03 0.03 0.06 -0.04 3.68 3.70 2a6pA1 PRO 97 HD3 0.03 0.09 0.18 -0.04 3.65 3.91 2a6pA1 GLN 98 H -0.12 0.09 -0.23 -0.55 8.47 7.67 2a6pA1 GLN 98 HA -0.12 0.08 0.36 -0.75 4.36 3.92 2a6pA1 GLN 98 HB2 -0.19 -0.04 0.16 -0.04 2.15 2.04 2a6pA1 GLN 98 HB3 -0.19 0.06 -0.01 -0.04 2.02 1.84 2a6pA1 GLN 98 HG2 -0.11 0.05 0.05 -0.04 2.40 2.35 2a6pA1 GLN 98 HG3 -0.11 -0.03 0.06 -0.04 2.39 2.28 2a6pA1 GLN 98 HE21 -0.13 0.04 0.04 -0.04 6.97 6.87 2a6pA1 GLN 98 HE22 -0.10 0.02 0.03 -0.04 7.69 7.59 2a6pA1 ILE 99 H -0.33 0.46 -0.29 -0.55 8.25 7.54 2a6pA1 ILE 99 HA -0.63 0.02 0.41 -0.75 4.18 3.23 2a6pA1 ILE 99 HB -0.70 0.13 0.09 -0.04 1.89 1.38 2a6pA1 ILE 99 HG12 -1.37 -0.04 -0.02 -0.04 1.49 0.02 2a6pA1 ILE 99 HG13 -0.70 0.19 -0.07 -0.04 1.21 0.60 2a6pA1 ILE 99 HG23 -1.68 -0.02 -0.09 -0.04 0.93 -0.90 2a6pA1 ILE 99 HD13 -1.56 -0.02 -0.14 -0.04 0.88 -0.88 2a6pA1 ARG 100 H -0.16 0.36 -0.39 -0.55 8.46 7.71 2a6pA1 ARG 100 HA -0.03 0.08 0.08 -0.75 4.34 3.71 2a6pA1 ARG 100 HB2 -0.03 0.01 0.28 -0.04 1.90 2.11 2a6pA1 ARG 100 HB3 -0.03 -0.02 -0.05 -0.04 1.80 1.66 2a6pA1 ARG 100 HG2 0.02 -0.06 0.03 -0.04 1.67 1.62 2a6pA1 ARG 100 HG3 0.03 -0.02 0.11 -0.04 1.67 1.76 2a6pA1 ARG 100 HD2 0.12 -0.03 -0.06 -0.04 3.22 3.21 2a6pA1 ARG 100 HD3 0.08 0.08 -0.05 -0.04 3.22 3.30 2a6pA1 GLU 101 H -0.12 0.38 -0.40 -0.55 8.60 7.92 2a6pA1 GLU 101 HA -0.04 0.03 0.39 -0.75 4.29 3.91 2a6pA1 GLU 101 HB2 -0.09 0.12 0.06 -0.04 2.09 2.14 2a6pA1 GLU 101 HB3 -0.05 -0.06 0.08 -0.04 1.99 1.92 2a6pA1 GLU 101 HG2 -0.05 -0.04 -0.01 -0.04 2.34 2.20 2a6pA1 GLU 101 HG3 -0.09 0.11 0.06 -0.04 2.34 2.38 2a6pA1 SER 102 H -0.11 0.26 -0.49 -0.55 8.46 7.57 2a6pA1 SER 102 HA -0.02 0.16 0.91 -0.75 4.49 4.79 2a6pA1 SER 102 HB2 -0.11 0.06 0.09 -0.04 3.95 3.95 2a6pA1 SER 102 HB3 -0.02 -0.06 0.02 -0.04 3.93 3.83 2a6pA1 GLU 103 H -0.08 0.56 0.09 -0.55 8.60 8.63 2a6pA1 GLU 103 HA 0.09 0.18 0.85 -0.75 4.29 4.66 2a6pA1 GLU 103 HB2 0.05 0.01 0.02 -0.04 2.09 2.13 2a6pA1 GLU 103 HB3 0.18 -0.12 0.21 -0.04 1.99 2.22 2a6pA1 GLU 103 HG2 0.39 -0.08 -0.01 -0.04 2.34 2.60 2a6pA1 GLU 103 HG3 0.18 0.11 0.04 -0.04 2.34 2.63 2a6pA1 PRO 104 HA 0.03 0.11 0.45 -0.51 4.44 4.53 2a6pA1 PRO 104 HB2 0.05 -0.05 0.01 -0.04 2.28 2.25 2a6pA1 PRO 104 HB3 0.03 0.00 0.07 -0.04 2.02 2.09 2a6pA1 PRO 104 HG2 0.03 -0.01 -0.00 -0.04 2.03 2.00 2a6pA1 PRO 104 HG3 0.01 0.22 0.02 -0.04 2.03 2.23 2a6pA1 PRO 104 HD2 0.06 0.04 0.06 -0.04 3.68 3.81 2a6pA1 PRO 104 HD3 0.03 0.21 -0.77 -0.04 3.65 3.08 2a6pA1 ASP 105 H 0.14 0.06 -0.40 -0.55 8.40 7.65 2a6pA1 ASP 105 HA 0.06 0.24 0.88 -0.75 4.63 5.06 2a6pA1 ASP 105 HB2 0.12 -0.01 0.12 -0.04 2.71 2.90 2a6pA1 ASP 105 HB3 0.09 0.01 -0.03 -0.04 2.70 2.73 2a6pA1 TRP 106 H 0.16 0.64 -0.09 -0.55 7.97 8.13 2a6pA1 TRP 106 HA -1.36 -0.05 0.37 -0.75 4.62 2.83 2a6pA1 TRP 106 HB2 -0.17 0.05 0.12 -0.04 3.23 3.19 2a6pA1 TRP 106 HB3 -0.21 0.04 0.02 -0.04 3.23 3.04 2a6pA1 TRP 106 HD1 0.07 0.02 -0.03 -0.04 7.22 7.24 2a6pA1 TRP 106 HE1 0.06 0.49 -0.00 -0.04 10.20 10.71 2a6pA1 TRP 106 HE3 -0.18 0.10 -0.23 -0.04 7.59 7.24 2a6pA1 TRP 106 HZ2 -0.25 -0.00 -0.12 -0.04 7.44 7.03 2a6pA1 TRP 106 HZ3 -0.09 -0.00 -0.06 -0.04 7.13 6.94 2a6pA1 TRP 106 HH2 -0.36 -0.03 -0.07 -0.04 7.19 6.70 2a6pA1 LEU 107 H -1.54 0.27 0.22 -0.55 8.37 6.77 2a6pA1 LEU 107 HA -0.91 0.17 0.63 -0.75 4.35 3.49 2a6pA1 LEU 107 HB2 -0.28 -0.02 0.11 -0.04 1.64 1.42 2a6pA1 LEU 107 HB3 -0.17 -0.16 0.05 -0.04 1.64 1.32 2a6pA1 LEU 107 HG -0.14 0.20 -0.19 -0.04 1.64 1.47 2a6pA1 LEU 107 HD13 0.00 0.00 -0.01 -0.04 0.93 0.88 2a6pA1 LEU 107 HD23 -0.03 0.01 0.09 -0.04 0.89 0.92 2a6pA1 VAL 108 H -1.58 0.25 0.10 -0.55 8.24 6.46 2a6pA1 VAL 108 HA -1.02 0.11 0.41 -0.75 4.13 2.88 2a6pA1 VAL 108 HB -0.72 0.06 0.06 -0.04 2.12 1.47 2a6pA1 VAL 108 HG13 -2.01 0.02 -0.04 -0.04 0.97 -1.11 2a6pA1 VAL 108 HG23 -2.20 0.00 -0.12 -0.04 0.95 -1.41 2a6pA1 TRP 109 H -0.82 0.08 -0.30 -0.55 7.97 6.39 2a6pA1 TRP 109 HA 0.08 0.06 0.23 -0.75 4.62 4.23 2a6pA1 TRP 109 HB2 -0.13 0.04 0.00 -0.04 3.23 3.11 2a6pA1 TRP 109 HB3 0.01 0.10 0.06 -0.04 3.23 3.36 2a6pA1 TRP 109 HD1 -0.24 0.02 0.00 -0.04 7.22 6.97 2a6pA1 TRP 109 HE1 -0.13 0.07 -0.10 -0.04 10.20 9.99 2a6pA1 TRP 109 HE3 0.23 0.14 -0.01 -0.04 7.59 7.91 2a6pA1 TRP 109 HZ2 0.21 0.02 -0.06 -0.04 7.44 7.56 2a6pA1 TRP 109 HZ3 0.27 -0.00 -0.06 -0.04 7.13 7.29 2a6pA1 TRP 109 HH2 0.28 0.23 0.05 -0.04 7.19 7.70 2a6pA1 THR 110 H -0.09 0.16 -0.28 -0.55 8.28 7.53 2a6pA1 THR 110 HA 0.14 0.17 0.94 -0.75 4.39 4.88 2a6pA1 THR 110 HB 0.12 0.03 0.04 -0.04 4.32 4.46 2a6pA1 THR 110 HG23 0.10 -0.01 -0.09 -0.04 1.22 1.18 2a6pA1 HIS 111 H -0.05 0.38 0.13 -0.55 8.41 8.32 2a6pA1 HIS 111 HA 0.05 0.20 0.92 -0.75 4.63 5.05 2a6pA1 HIS 111 HB2 -0.08 0.03 0.10 -0.04 3.26 3.28 2a6pA1 HIS 111 HB3 0.26 0.01 -0.01 -0.04 3.20 3.42 2a6pA1 HIS 111 HD2 0.34 0.03 -0.04 -0.04 6.97 7.25 2a6pA1 HIS 111 HE1 0.00 0.13 -0.12 -0.04 7.75 7.72 2a6pA1 GLY 112 H -0.09 0.16 0.18 -0.55 8.43 8.13 2a6pA1 GLY 112 HA2 0.17 0.04 0.33 -0.51 4.01 4.04 2a6pA1 GLY 112 HA3 0.27 0.02 0.70 -0.51 4.01 4.49 2a6pA1 CYS 113 H 0.25 0.43 0.10 -0.55 8.50 8.74 2a6pA1 CYS 113 HA -0.09 0.28 0.93 -0.75 4.58 4.94 2a6pA1 CYS 113 HB2 0.12 -0.04 -0.05 -0.04 2.97 2.96 2a6pA1 CYS 113 HB3 -0.07 0.19 -0.13 -0.04 2.97 2.92 2a6pA1 PRO 114 HA -0.07 0.05 0.51 -0.51 4.44 4.42 2a6pA1 PRO 114 HB2 -0.14 0.05 0.03 -0.04 2.28 2.18 2a6pA1 PRO 114 HB3 -0.12 0.09 0.07 -0.04 2.02 2.02 2a6pA1 PRO 114 HG2 -0.65 -0.08 0.15 -0.04 2.03 1.41 2a6pA1 PRO 114 HG3 -0.53 0.12 0.06 -0.04 2.03 1.63 2a6pA1 PRO 114 HD2 -1.49 0.08 0.20 -0.04 3.68 2.43 2a6pA1 PRO 114 HD3 -0.42 0.22 0.07 -0.04 3.65 3.48 2a6pA1 ALA 115 H -0.02 0.20 0.22 -0.55 8.40 8.25 2a6pA1 ALA 115 HA -0.01 0.06 0.35 -0.75 4.34 3.99 2a6pA1 ALA 115 HB3 -0.02 0.04 0.17 -0.04 1.41 1.55 2a6pA1 GLY 116 H 0.01 0.38 -0.28 -0.55 8.43 8.00 2a6pA1 GLY 116 HA2 0.04 0.10 0.67 -0.51 4.01 4.32 2a6pA1 GLY 116 HA3 0.08 0.03 0.05 -0.51 4.01 3.66 2a6pA1 GLU 117 H 0.19 0.47 0.24 -0.55 8.60 8.96 2a6pA1 GLU 117 HA 0.03 0.12 0.73 -0.75 4.29 4.41 2a6pA1 GLU 117 HB2 -0.10 -0.06 0.17 -0.04 2.09 2.06 2a6pA1 GLU 117 HB3 -0.29 0.08 0.02 -0.04 1.99 1.76 2a6pA1 GLU 117 HG2 -0.10 0.07 0.02 -0.04 2.34 2.29 2a6pA1 GLU 117 HG3 -0.05 -0.07 0.09 -0.04 2.34 2.27 2a6pA1 SER 118 H 0.04 0.09 0.22 -0.55 8.46 8.26 2a6pA1 SER 118 HA 0.23 0.21 0.71 -0.75 4.49 4.89 2a6pA1 SER 118 HB2 0.09 0.05 0.15 -0.04 3.95 4.21 2a6pA1 SER 118 HB3 0.07 0.14 0.11 -0.04 3.93 4.22 2a6pA1 VAL 119 H 0.22 0.31 0.06 -0.55 8.24 8.28 2a6pA1 VAL 119 HA 0.21 0.09 0.31 -0.75 4.13 3.99 2a6pA1 VAL 119 HB 0.15 -0.02 0.07 -0.04 2.12 2.27 2a6pA1 VAL 119 HG13 0.20 0.01 -0.10 -0.04 0.97 1.04 2a6pA1 VAL 119 HG23 0.31 0.06 -0.25 -0.04 0.95 1.03 2a6pA1 ALA 120 H 0.06 0.14 -0.11 -0.55 8.40 7.94 2a6pA1 ALA 120 HA 0.02 0.10 0.34 -0.75 4.34 4.05 2a6pA1 ALA 120 HB3 0.02 0.03 0.05 -0.04 1.41 1.47 2a6pA1 GLN 121 H -0.03 0.06 -0.33 -0.55 8.47 7.62 2a6pA1 GLN 121 HA -0.05 0.10 0.43 -0.75 4.36 4.09 2a6pA1 GLN 121 HB2 -0.10 0.00 0.17 -0.04 2.15 2.18 2a6pA1 GLN 121 HB3 -0.11 0.04 0.03 -0.04 2.02 1.94 2a6pA1 GLN 121 HG2 -0.03 0.07 0.04 -0.04 2.40 2.44 2a6pA1 GLN 121 HG3 -0.02 -0.06 0.05 -0.04 2.39 2.33 2a6pA1 GLN 121 HE21 -0.02 0.05 0.01 -0.04 6.97 6.97 2a6pA1 GLN 121 HE22 -0.03 0.03 0.02 -0.04 7.69 7.66 2a6pA1 VAL 122 H -0.30 0.45 -0.14 -0.55 8.24 7.70 2a6pA1 VAL 122 HA -0.25 0.06 0.50 -0.75 4.13 3.69 2a6pA1 VAL 122 HB -0.94 0.10 0.05 -0.04 2.12 1.30 2a6pA1 VAL 122 HG13 -0.37 -0.00 -0.07 -0.04 0.97 0.48 2a6pA1 VAL 122 HG23 -1.76 0.02 -0.06 -0.04 0.95 -0.89 2a6pA1 ASN 123 H -0.10 0.64 -0.11 -0.55 8.53 8.42 2a6pA1 ASN 123 HA 0.02 0.03 0.40 -0.75 4.76 4.46 2a6pA1 ASN 123 HB2 0.03 -0.03 0.07 -0.04 2.88 2.92 2a6pA1 ASN 123 HB3 0.00 0.15 0.18 -0.04 2.79 3.09 2a6pA1 ASN 123 HD21 0.04 0.07 0.01 -0.04 7.03 7.11 2a6pA1 ASN 123 HD22 0.07 -0.14 0.06 -0.04 7.74 7.68 2a6pA1 ASP 124 H -0.02 0.46 -0.18 -0.55 8.40 8.11 2a6pA1 ASP 124 HA 0.02 0.06 0.47 -0.75 4.63 4.42 2a6pA1 ASP 124 HB2 -0.02 0.07 0.10 -0.04 2.71 2.82 2a6pA1 ASP 124 HB3 0.00 -0.02 0.04 -0.04 2.70 2.67 2a6pA1 ARG 125 H -0.01 0.44 -0.13 -0.55 8.46 8.21 2a6pA1 ARG 125 HA 0.04 0.01 0.48 -0.75 4.34 4.11 2a6pA1 ARG 125 HB2 -0.05 0.07 0.17 -0.04 1.90 2.05 2a6pA1 ARG 125 HB3 0.12 0.03 0.12 -0.04 1.80 2.04 2a6pA1 ARG 125 HG2 -0.13 0.18 0.03 -0.04 1.67 1.71 2a6pA1 ARG 125 HG3 -0.04 -0.08 0.12 -0.04 1.67 1.62 2a6pA1 ARG 125 HD2 -0.17 -0.07 -0.00 -0.04 3.22 2.94 2a6pA1 ARG 125 HD3 -0.15 -0.05 -0.00 -0.04 3.22 2.98 2a6pA1 ALA 126 H 0.10 0.68 -0.19 -0.55 8.40 8.44 2a6pA1 ALA 126 HA 0.04 -0.00 0.36 -0.75 4.34 3.99 2a6pA1 ALA 126 HB3 -0.02 0.04 -0.03 -0.04 1.41 1.35 2a6pA1 ASP 127 H 0.05 0.49 -0.15 -0.55 8.40 8.25 2a6pA1 ASP 127 HA 0.07 0.06 0.42 -0.75 4.63 4.42 2a6pA1 ASP 127 HB2 0.04 0.05 0.16 -0.04 2.71 2.92 2a6pA1 ASP 127 HB3 0.03 -0.03 0.01 -0.04 2.70 2.67 2a6pA1 SER 128 H 0.07 0.53 -0.20 -0.55 8.46 8.32 2a6pA1 SER 128 HA 0.07 0.02 0.41 -0.75 4.49 4.23 2a6pA1 SER 128 HB2 0.06 0.13 0.15 -0.04 3.95 4.25 2a6pA1 SER 128 HB3 0.05 -0.07 0.03 -0.04 3.93 3.90 2a6pA1 ALA 129 H 0.16 0.50 -0.28 -0.55 8.40 8.24 2a6pA1 ALA 129 HA 0.17 -0.04 0.37 -0.75 4.34 4.08 2a6pA1 ALA 129 HB3 0.24 0.05 0.06 -0.04 1.41 1.72 2a6pA1 VAL 130 H 0.19 0.52 -0.12 -0.55 8.24 8.27 2a6pA1 VAL 130 HA 0.32 -0.00 0.42 -0.75 4.13 4.12 2a6pA1 VAL 130 HB 0.13 0.11 0.14 -0.04 2.12 2.45 2a6pA1 VAL 130 HG13 0.18 0.00 -0.12 -0.04 0.97 0.99 2a6pA1 VAL 130 HG23 0.22 0.03 -0.03 -0.04 0.95 1.12 2a6pA1 ALA 131 H 0.13 0.56 -0.21 -0.55 8.40 8.34 2a6pA1 ALA 131 HA 0.09 0.01 0.36 -0.75 4.34 4.05 2a6pA1 ALA 131 HB3 0.07 0.03 0.09 -0.04 1.41 1.56 2a6pA1 LEU 132 H 0.18 0.52 -0.21 -0.55 8.37 8.32 2a6pA1 LEU 132 HA 0.14 -0.00 0.39 -0.75 4.35 4.13 2a6pA1 LEU 132 HB2 0.15 -0.01 0.09 -0.04 1.64 1.83 2a6pA1 LEU 132 HB3 0.29 0.18 0.18 -0.04 1.64 2.24 2a6pA1 LEU 132 HG 0.32 0.01 -0.25 -0.04 1.64 1.68 2a6pA1 LEU 132 HD13 0.20 -0.01 -0.01 -0.04 0.93 1.06 2a6pA1 LEU 132 HD23 0.12 -0.02 -0.07 -0.04 0.89 0.87 2a6pA1 ALA 133 H 0.30 0.51 -0.15 -0.55 8.40 8.51 2a6pA1 ALA 133 HA 0.18 -0.03 0.36 -0.75 4.34 4.10 2a6pA1 ALA 133 HB3 0.05 0.04 0.09 -0.04 1.41 1.55 2a6pA1 LEU 134 H 0.22 0.60 -0.09 -0.55 8.37 8.56 2a6pA1 LEU 134 HA 0.24 0.01 0.32 -0.75 4.35 4.16 2a6pA1 LEU 134 HB2 0.12 0.10 0.08 -0.04 1.64 1.90 2a6pA1 LEU 134 HB3 0.12 -0.04 0.00 -0.04 1.64 1.68 2a6pA1 LEU 134 HG 0.27 0.14 0.05 -0.04 1.64 2.05 2a6pA1 LEU 134 HD13 -0.00 -0.02 -0.05 -0.04 0.93 0.82 2a6pA1 LEU 134 HD23 0.24 -0.01 -0.02 -0.04 0.89 1.06 2a6pA1 GLU 135 H 0.09 0.40 -0.46 -0.55 8.60 8.08 2a6pA1 GLU 135 HA -0.01 0.05 0.49 -0.75 4.29 4.06 2a6pA1 GLU 135 HB2 -0.02 0.03 0.10 -0.04 2.09 2.16 2a6pA1 GLU 135 HB3 -0.12 0.13 0.12 -0.04 1.99 2.08 2a6pA1 GLU 135 HG2 -0.26 -0.01 -0.12 -0.04 2.34 1.90 2a6pA1 GLU 135 HG3 -0.08 -0.03 0.07 -0.04 2.34 2.26 2a6pA1 HIS 136 H 0.12 0.41 -0.04 -0.55 8.41 8.35 2a6pA1 HIS 136 HA -0.00 0.12 0.77 -0.75 4.63 4.76 2a6pA1 HIS 136 HB2 0.02 0.08 0.10 -0.04 3.26 3.43 2a6pA1 HIS 136 HB3 -0.02 -0.00 0.00 -0.04 3.20 3.14 2a6pA1 HIS 136 HD2 0.00 0.01 0.00 -0.04 6.97 6.94 2a6pA1 HIS 136 HE1 0.05 -0.06 -0.05 -0.04 7.75 7.65 2a6pA1 MET 137 H 0.11 0.50 -0.04 -0.55 8.47 8.49 2a6pA1 MET 137 HA -0.04 0.62 0.52 -0.75 4.52 4.87 2a6pA1 MET 137 HB2 0.18 0.05 -0.01 -0.04 2.15 2.33 2a6pA1 MET 137 HB3 0.21 -0.09 -0.00 -0.04 2.03 2.10 2a6pA1 MET 137 HG2 0.06 -0.01 -0.06 -0.04 2.63 2.58 2a6pA1 MET 137 HG3 0.09 0.16 -0.03 -0.04 2.56 2.73 2a6pA1 MET 137 HE3 0.36 -0.02 -0.30 -0.04 2.10 2.09 2a6pA1 SER 138 H 0.01 0.15 -0.97 -0.55 8.46 7.11 2a6pA1 SER 138 HA 0.04 0.02 0.43 -0.75 4.49 4.23 2a6pA1 SER 138 HB2 0.01 0.08 0.07 -0.04 3.95 4.06 2a6pA1 SER 138 HB3 -0.01 0.07 0.00 -0.04 3.93 3.94 2a6pA1 SER 139 H -0.11 0.37 -0.20 -0.55 8.46 7.97 2a6pA1 SER 139 HA -0.02 0.13 0.79 -0.75 4.49 4.64 2a6pA1 SER 139 HB2 -0.02 -0.06 0.08 -0.04 3.95 3.91 2a6pA1 SER 139 HB3 -0.02 -0.02 -0.17 -0.04 3.93 3.68 2a6pA1 ARG 140 H -0.35 0.36 0.25 -0.55 8.46 8.16 2a6pA1 ARG 140 HA -0.48 0.08 0.62 -0.75 4.34 3.82 2a6pA1 ARG 140 HB2 -0.07 0.29 0.14 -0.04 1.90 2.22 2a6pA1 ARG 140 HB3 -0.09 -0.03 -0.18 -0.04 1.80 1.46 2a6pA1 ARG 140 HG2 -0.03 0.11 0.00 -0.04 1.67 1.71 2a6pA1 ARG 140 HG3 -0.05 0.04 -0.18 -0.04 1.67 1.45 2a6pA1 ARG 140 HD2 0.02 -0.07 -0.04 -0.04 3.22 3.08 2a6pA1 ARG 140 HD3 0.05 -0.14 -0.01 -0.04 3.22 3.09 2a6pA1 ASP 141 H -0.01 0.50 0.18 -0.55 8.40 8.52 2a6pA1 ASP 141 HA 0.05 0.09 0.76 -0.75 4.63 4.77 2a6pA1 ASP 141 HB2 0.03 -0.01 0.08 -0.04 2.71 2.78 2a6pA1 ASP 141 HB3 -0.00 0.06 0.07 -0.04 2.70 2.78 2a6pA1 VAL 142 H -0.08 0.65 0.44 -0.55 8.24 8.71 2a6pA1 VAL 142 HA -0.07 0.19 1.09 -0.75 4.13 4.59 2a6pA1 VAL 142 HB -0.21 -0.03 0.19 -0.04 2.12 2.03 2a6pA1 VAL 142 HG13 -0.25 -0.02 -0.10 -0.04 0.97 0.57 2a6pA1 VAL 142 HG23 0.01 0.04 -0.10 -0.04 0.95 0.86 2a6pA1 LEU 143 H -0.03 0.62 0.31 -0.55 8.37 8.71 2a6pA1 LEU 143 HA -0.11 0.30 1.10 -0.75 4.35 4.89 2a6pA1 LEU 143 HB2 -0.03 0.02 -0.16 -0.04 1.64 1.43 2a6pA1 LEU 143 HB3 -0.00 -0.02 -0.01 -0.04 1.64 1.57 2a6pA1 LEU 143 HG 0.04 -0.07 -0.44 -0.04 1.64 1.12 2a6pA1 LEU 143 HD13 -0.01 0.03 -0.23 -0.04 0.93 0.68 2a6pA1 LEU 143 HD23 0.00 -0.00 -0.18 -0.04 0.89 0.67 2a6pA1 PHE 144 H 0.02 0.75 0.38 -0.55 8.34 8.93 2a6pA1 PHE 144 HA 0.02 0.26 0.99 -0.75 4.62 5.14 2a6pA1 PHE 144 HB2 0.01 -0.00 0.21 -0.04 3.15 3.33 2a6pA1 PHE 144 HB3 0.08 -0.07 -0.08 -0.04 3.06 2.95 2a6pA1 PHE 144 HD2 0.03 0.01 -0.15 -0.04 7.28 7.13 2a6pA1 PHE 144 HE2 0.06 -0.01 -0.14 -0.04 7.38 7.25 2a6pA1 PHE 144 HZ 0.10 0.19 -0.00 -0.04 7.32 7.56 2a6pA1 VAL 145 H 0.12 0.69 0.37 -0.55 8.24 8.87 2a6pA1 VAL 145 HA 0.06 0.24 0.91 -0.75 4.13 4.59 2a6pA1 VAL 145 HB 0.03 -0.11 0.24 -0.04 2.12 2.24 2a6pA1 VAL 145 HG13 0.01 -0.00 -0.04 -0.04 0.97 0.89 2a6pA1 VAL 145 HG23 0.04 0.03 -0.16 -0.04 0.95 0.81 2a6pA1 SER 146 H 0.05 0.59 0.15 -0.55 8.46 8.70 2a6pA1 SER 146 HA -0.01 0.07 0.82 -0.75 4.49 4.62 2a6pA1 SER 146 HB2 0.17 0.04 -0.26 -0.04 3.95 3.86 2a6pA1 SER 146 HB3 0.22 0.04 -0.05 -0.04 3.93 4.11 2a6pA1 HIS 147 H 0.38 0.19 0.13 -0.55 8.41 8.56 2a6pA1 HIS 147 HA 0.06 0.23 1.06 -0.75 4.63 5.23 2a6pA1 HIS 147 HB2 0.23 -0.09 0.08 -0.04 3.26 3.45 2a6pA1 HIS 147 HB3 0.20 -0.06 0.22 -0.04 3.20 3.51 2a6pA1 HIS 147 HD2 0.11 0.31 -0.00 -0.04 6.97 7.35 2a6pA1 HIS 147 HE1 0.00 -0.04 -0.01 -0.04 7.75 7.66 2a6pA1 GLY 148 H 0.15 0.15 0.18 -0.55 8.43 8.37 2a6pA1 GLY 148 HA2 0.13 0.22 0.35 -0.51 4.01 4.20 2a6pA1 GLY 148 HA3 0.08 0.08 0.40 -0.51 4.01 4.06 2a6pA1 HIS 149 H 0.21 0.05 0.05 -0.55 8.41 8.18 2a6pA1 HIS 149 HA 0.59 0.22 0.46 -0.75 4.63 5.15 2a6pA1 HIS 149 HB2 0.37 -0.13 0.13 -0.04 3.26 3.59 2a6pA1 HIS 149 HB3 0.22 0.06 -0.02 -0.04 3.20 3.41 2a6pA1 HIS 149 HD2 0.51 0.13 -0.09 -0.04 6.97 7.46 2a6pA1 HIS 149 HE1 0.34 0.04 -0.02 -0.04 7.75 8.07 2a6pA1 PHE 150 H 0.51 -0.03 -0.17 -0.55 8.34 8.11 2a6pA1 PHE 150 HA 0.24 0.08 0.34 -0.75 4.62 4.53 2a6pA1 PHE 150 HB2 0.14 -0.05 0.03 -0.04 3.15 3.22 2a6pA1 PHE 150 HB3 0.19 -0.07 -0.03 -0.04 3.06 3.11 2a6pA1 PHE 150 HD2 0.01 -0.09 -0.10 -0.04 7.28 7.07 2a6pA1 PHE 150 HE2 -0.09 -0.06 -0.12 -0.04 7.38 7.07 2a6pA1 PHE 150 HZ -0.03 0.08 -0.15 -0.04 7.32 7.17 2a6pA1 SER 151 H 0.30 0.54 -0.18 -0.55 8.46 8.57 2a6pA1 SER 151 HA 0.05 0.02 0.37 -0.75 4.49 4.18 2a6pA1 SER 151 HB2 0.15 0.15 0.06 -0.04 3.95 4.27 2a6pA1 SER 151 HB3 0.08 -0.01 -0.09 -0.04 3.93 3.87 2a6pA1 ARG 152 H 0.29 0.42 -0.24 -0.55 8.46 8.38 2a6pA1 ARG 152 HA 0.07 0.05 0.39 -0.75 4.34 4.09 2a6pA1 ARG 152 HB2 0.70 0.06 0.15 -0.04 1.90 2.77 2a6pA1 ARG 152 HB3 0.08 0.00 0.06 -0.04 1.80 1.91 2a6pA1 ARG 152 HG2 0.20 0.00 -0.11 -0.04 1.67 1.73 2a6pA1 ARG 152 HG3 0.35 0.25 0.06 -0.04 1.67 2.29 2a6pA1 ARG 152 HD2 0.61 -0.17 0.02 -0.04 3.22 3.64 2a6pA1 ARG 152 HD3 0.14 0.41 0.17 -0.04 3.22 3.90 2a6pA1 ALA 153 H 0.28 0.37 -0.28 -0.55 8.40 8.23 2a6pA1 ALA 153 HA 0.30 -0.00 0.43 -0.75 4.34 4.31 2a6pA1 ALA 153 HB3 0.04 0.03 0.08 -0.04 1.41 1.52 2a6pA1 VAL 154 H -0.26 0.59 -0.06 -0.55 8.24 7.96 2a6pA1 VAL 154 HA -0.07 0.03 0.39 -0.75 4.13 3.72 2a6pA1 VAL 154 HB -0.05 0.12 0.14 -0.04 2.12 2.28 2a6pA1 VAL 154 HG13 0.14 -0.00 -0.17 -0.04 0.97 0.90 2a6pA1 VAL 154 HG23 -0.44 0.03 0.01 -0.04 0.95 0.51 2a6pA1 ILE 155 H -0.05 0.57 -0.17 -0.55 8.25 8.04 2a6pA1 ILE 155 HA -0.06 0.02 0.33 -0.75 4.18 3.72 2a6pA1 ILE 155 HB -0.20 0.08 0.12 -0.04 1.89 1.84 2a6pA1 ILE 155 HG12 -0.19 -0.03 -0.05 -0.04 1.49 1.17 2a6pA1 ILE 155 HG13 -0.09 0.15 0.03 -0.04 1.21 1.25 2a6pA1 ILE 155 HG23 -0.49 -0.01 -0.20 -0.04 0.93 0.20 2a6pA1 ILE 155 HD13 -0.10 -0.02 -0.09 -0.04 0.88 0.62 2a6pA1 THR 156 H -0.07 0.70 -0.15 -0.55 8.28 8.21 2a6pA1 THR 156 HA -0.08 0.02 0.26 -0.75 4.39 3.84 2a6pA1 THR 156 HB 0.06 0.06 0.06 -0.04 4.32 4.46 2a6pA1 THR 156 HG23 0.09 -0.02 -0.32 -0.04 1.22 0.93 2a6pA1 ARG 157 H 0.03 0.48 -0.36 -0.55 8.46 8.06 2a6pA1 ARG 157 HA 0.02 0.06 0.51 -0.75 4.34 4.18 2a6pA1 ARG 157 HB2 0.05 0.11 0.03 -0.04 1.90 2.05 2a6pA1 ARG 157 HB3 0.04 -0.06 -0.04 -0.04 1.80 1.70 2a6pA1 ARG 157 HG2 0.05 0.25 0.03 -0.04 1.67 1.96 2a6pA1 ARG 157 HG3 0.04 -0.11 -0.06 -0.04 1.67 1.50 2a6pA1 ARG 157 HD2 0.04 0.17 -0.15 -0.04 3.22 3.24 2a6pA1 ARG 157 HD3 0.06 -0.18 -0.01 -0.04 3.22 3.05 2a6pA1 TRP 158 H 0.17 0.55 -0.11 -0.55 7.97 8.04 2a6pA1 TRP 158 HA -0.08 -0.01 0.40 -0.75 4.62 4.18 2a6pA1 TRP 158 HB2 -0.11 -0.02 0.07 -0.04 3.23 3.13 2a6pA1 TRP 158 HB3 -0.16 0.11 0.12 -0.04 3.23 3.27 2a6pA1 TRP 158 HD1 -0.20 -0.02 -0.46 -0.04 7.22 6.50 2a6pA1 TRP 158 HE1 -0.39 0.17 0.17 -0.04 10.20 10.11 2a6pA1 TRP 158 HE3 -0.08 -0.03 0.01 -0.04 7.59 7.45 2a6pA1 TRP 158 HZ2 -0.89 0.09 -0.10 -0.04 7.44 6.50 2a6pA1 TRP 158 HZ3 -0.02 -0.02 -0.02 -0.04 7.13 7.02 2a6pA1 TRP 158 HH2 0.06 0.02 -0.09 -0.04 7.19 7.14 2a6pA1 VAL 159 H 0.06 0.43 -0.36 -0.55 8.24 7.82 2a6pA1 VAL 159 HA -0.13 0.19 0.45 -0.75 4.13 3.88 2a6pA1 VAL 159 HB 0.00 -0.03 0.11 -0.04 2.12 2.16 2a6pA1 VAL 159 HG13 0.07 -0.01 -0.13 -0.04 0.97 0.86 2a6pA1 VAL 159 HG23 -0.03 0.06 -0.05 -0.04 0.95 0.88 2a6pA1 GLN 160 H -0.08 0.41 -0.85 -0.55 8.47 7.39 2a6pA1 GLN 160 HA -0.04 0.03 0.31 -0.75 4.36 3.90 2a6pA1 GLN 160 HB2 -0.07 0.08 -0.01 -0.04 2.15 2.11 2a6pA1 GLN 160 HB3 -0.06 -0.11 0.14 -0.04 2.02 1.95 2a6pA1 GLN 160 HG2 -0.15 0.04 0.02 -0.04 2.40 2.27 2a6pA1 GLN 160 HG3 -0.21 0.11 -0.25 -0.04 2.39 2.00 2a6pA1 GLN 160 HE21 -0.11 -0.06 0.05 -0.04 6.97 6.80 2a6pA1 GLN 160 HE22 -0.17 0.08 -0.01 -0.04 7.69 7.55 2a6pA1 LEU 161 H 0.01 0.50 -0.02 -0.55 8.37 8.32 2a6pA1 LEU 161 HA 0.02 0.16 0.84 -0.75 4.35 4.62 2a6pA1 LEU 161 HB2 0.07 0.03 -0.03 -0.04 1.64 1.68 2a6pA1 LEU 161 HB3 0.05 -0.06 0.06 -0.04 1.64 1.64 2a6pA1 LEU 161 HG 0.04 0.21 -0.26 -0.04 1.64 1.60 2a6pA1 LEU 161 HD13 0.17 -0.03 -0.05 -0.04 0.93 0.98 2a6pA1 LEU 161 HD23 0.03 -0.01 0.01 -0.04 0.89 0.88 2a6pA1 PRO 162 HA 0.05 0.08 0.46 -0.51 4.44 4.52 2a6pA1 PRO 162 HB2 0.05 -0.10 0.04 -0.04 2.28 2.22 2a6pA1 PRO 162 HB3 0.05 0.03 0.11 -0.04 2.02 2.17 2a6pA1 PRO 162 HG2 0.02 0.05 0.08 -0.04 2.03 2.13 2a6pA1 PRO 162 HG3 0.02 0.10 0.06 -0.04 2.03 2.17 2a6pA1 PRO 162 HD2 0.02 0.06 0.19 -0.04 3.68 3.91 2a6pA1 PRO 162 HD3 0.02 0.25 0.22 -0.04 3.65 4.10 2a6pA1 LEU 163 H 0.10 0.15 0.15 -0.55 8.37 8.23 2a6pA1 LEU 163 HA 0.17 0.15 0.27 -0.75 4.35 4.19 2a6pA1 LEU 163 HB2 0.14 -0.00 0.14 -0.04 1.64 1.89 2a6pA1 LEU 163 HB3 0.29 0.04 -0.04 -0.04 1.64 1.89 2a6pA1 LEU 163 HG 0.14 0.07 0.00 -0.04 1.64 1.81 2a6pA1 LEU 163 HD13 0.16 0.00 -0.08 -0.04 0.93 0.97 2a6pA1 LEU 163 HD23 0.49 -0.01 0.06 -0.04 0.89 1.39 2a6pA1 ALA 164 H 0.13 0.04 -0.43 -0.55 8.40 7.60 2a6pA1 ALA 164 HA 0.27 0.14 0.30 -0.75 4.34 4.29 2a6pA1 ALA 164 HB3 0.08 0.02 -0.01 -0.04 1.41 1.45 2a6pA1 GLU 165 H 0.02 0.59 -0.49 -0.55 8.60 8.17 2a6pA1 GLU 165 HA -0.18 0.06 0.43 -0.75 4.29 3.85 2a6pA1 GLU 165 HB2 0.04 0.15 -0.06 -0.04 2.09 2.18 2a6pA1 GLU 165 HB3 -0.08 -0.02 0.08 -0.04 1.99 1.92 2a6pA1 GLU 165 HG2 0.01 0.02 0.01 -0.04 2.34 2.34 2a6pA1 GLU 165 HG3 0.01 0.04 0.02 -0.04 2.34 2.37 2a6pA1 GLY 166 H -0.36 0.62 -0.38 -0.55 8.43 7.77 2a6pA1 GLY 166 HA2 -0.46 0.11 0.32 -0.51 4.01 3.48 2a6pA1 GLY 166 HA3 -2.30 0.01 0.22 -0.51 4.01 1.43 2a6pA1 SER 167 H -0.96 0.24 -0.52 -0.55 8.46 6.67 2a6pA1 SER 167 HA -0.54 0.03 0.41 -0.75 4.49 3.63 2a6pA1 SER 167 HB2 -0.13 -0.00 0.05 -0.04 3.95 3.83 2a6pA1 SER 167 HB3 -0.24 -0.11 0.06 -0.04 3.93 3.60 2a6pA1 ARG 168 H -0.58 0.53 -0.35 -0.55 8.46 7.51 2a6pA1 ARG 168 HA -0.35 0.09 0.54 -0.75 4.34 3.87 2a6pA1 ARG 168 HB2 -1.15 0.13 0.04 -0.04 1.90 0.88 2a6pA1 ARG 168 HB3 -0.59 -0.03 0.13 -0.04 1.80 1.26 2a6pA1 ARG 168 HG2 -0.36 -0.07 0.03 -0.04 1.67 1.23 2a6pA1 ARG 168 HG3 -0.31 -0.01 0.02 -0.04 1.67 1.34 2a6pA1 ARG 168 HD2 -0.22 0.01 -0.02 -0.04 3.22 2.96 2a6pA1 ARG 168 HD3 -0.23 0.01 -0.23 -0.04 3.22 2.73 2a6pA1 PHE 169 H -0.28 0.34 -0.43 -0.55 8.34 7.42 2a6pA1 PHE 169 HA -0.05 0.14 0.97 -0.75 4.62 4.92 2a6pA1 PHE 169 HB2 -0.10 -0.01 0.05 -0.04 3.15 3.04 2a6pA1 PHE 169 HB3 -0.04 0.03 -0.02 -0.04 3.06 2.98 2a6pA1 PHE 169 HD2 -0.14 -0.01 -0.06 -0.04 7.28 7.03 2a6pA1 PHE 169 HE2 -0.08 -0.02 -0.13 -0.04 7.38 7.10 2a6pA1 PHE 169 HZ -0.05 0.01 -0.09 -0.04 7.32 7.15 2a6pA1 ALA 170 H 0.10 0.12 0.07 -0.55 8.40 8.15 2a6pA1 ALA 170 HA 0.10 0.10 0.50 -0.75 4.34 4.28 2a6pA1 ALA 170 HB3 0.05 -0.00 0.03 -0.04 1.41 1.45 2a6pA1 MET 171 H 0.10 0.09 -0.08 -0.55 8.47 8.03 2a6pA1 MET 171 HA 0.06 0.09 0.46 -0.75 4.52 4.38 2a6pA1 MET 171 HB2 0.13 0.16 -0.30 -0.04 2.15 2.10 2a6pA1 MET 171 HB3 0.14 -0.13 0.13 -0.04 2.03 2.13 2a6pA1 MET 171 HG2 0.11 -0.04 -0.04 -0.04 2.63 2.62 2a6pA1 MET 171 HG3 0.05 0.03 -0.12 -0.04 2.56 2.48 2a6pA1 MET 171 HE3 0.02 -0.00 -0.22 -0.04 2.10 1.86 2a6pA1 PRO 172 HA 0.04 0.05 0.54 -0.51 4.44 4.56 2a6pA1 PRO 172 HB2 0.07 0.09 0.01 -0.04 2.28 2.41 2a6pA1 PRO 172 HB3 0.05 0.02 0.08 -0.04 2.02 2.13 2a6pA1 PRO 172 HG2 0.05 0.07 -0.11 -0.04 2.03 2.00 2a6pA1 PRO 172 HG3 0.03 0.10 -0.02 -0.04 2.03 2.11 2a6pA1 PRO 172 HD2 0.04 0.10 0.01 -0.04 3.68 3.80 2a6pA1 PRO 172 HD3 0.05 0.07 -0.01 -0.04 3.65 3.72 2a6pA1 THR 173 H 0.04 0.06 0.11 -0.55 8.28 7.94 2a6pA1 THR 173 HA -0.07 0.12 0.36 -0.75 4.39 4.05 2a6pA1 THR 173 HB -0.01 -0.03 -0.13 -0.04 4.32 4.12 2a6pA1 THR 173 HG23 0.01 -0.03 0.00 -0.04 1.22 1.16 2a6pA1 ALA 174 H -0.05 0.43 -0.16 -0.55 8.40 8.08 2a6pA1 ALA 174 HA 0.01 0.27 0.23 -0.75 4.34 4.10 2a6pA1 ALA 174 HB3 -0.07 0.00 -0.06 -0.04 1.41 1.24 2a6pA1 SER 175 H 0.04 0.21 -0.21 -0.55 8.46 7.95 2a6pA1 SER 175 HA 0.06 0.34 0.86 -0.75 4.49 5.00 2a6pA1 SER 175 HB2 0.03 -0.07 -0.11 -0.04 3.95 3.75 2a6pA1 SER 175 HB3 0.06 -0.06 -0.25 -0.04 3.93 3.64 2a6pA1 ILE 176 H 0.01 0.56 0.26 -0.55 8.25 8.53 2a6pA1 ILE 176 HA -0.01 0.41 1.16 -0.75 4.18 4.99 2a6pA1 ILE 176 HB -0.01 -0.06 0.02 -0.04 1.89 1.80 2a6pA1 ILE 176 HG12 0.00 0.03 -0.16 -0.04 1.49 1.32 2a6pA1 ILE 176 HG13 0.02 -0.04 -0.34 -0.04 1.21 0.80 2a6pA1 ILE 176 HG23 -0.04 0.00 -0.20 -0.04 0.93 0.65 2a6pA1 ILE 176 HD13 0.00 0.00 -0.16 -0.04 0.88 0.68 2a6pA1 GLY 177 H -0.04 0.55 0.39 -0.55 8.43 8.78 2a6pA1 GLY 177 HA2 -0.06 0.20 0.82 -0.51 4.01 4.46 2a6pA1 GLY 177 HA3 -0.07 -0.01 0.39 -0.51 4.01 3.81 2a6pA1 ILE 178 H -0.11 0.60 0.36 -0.55 8.25 8.55 2a6pA1 ILE 178 HA -0.20 0.29 1.16 -0.75 4.18 4.68 2a6pA1 ILE 178 HB -0.09 -0.12 0.11 -0.04 1.89 1.75 2a6pA1 ILE 178 HG12 -0.10 0.06 -0.12 -0.04 1.49 1.29 2a6pA1 ILE 178 HG13 -0.07 -0.12 -0.50 -0.04 1.21 0.47 2a6pA1 ILE 178 HG23 -0.12 0.02 -0.20 -0.04 0.93 0.59 2a6pA1 ILE 178 HD13 -0.05 0.02 -0.12 -0.04 0.88 0.68 2a6pA1 CYS 179 H -0.43 0.82 0.42 -0.55 8.50 8.75 2a6pA1 CYS 179 HA -0.38 0.12 1.17 -0.75 4.58 4.73 2a6pA1 CYS 179 HB2 -1.44 -0.04 0.22 -0.04 2.97 1.67 2a6pA1 CYS 179 HB3 -2.69 0.11 0.07 -0.04 2.97 0.43 2a6pA1 GLY 180 H -0.04 0.70 0.33 -0.55 8.43 8.87 2a6pA1 GLY 180 HA2 0.13 0.19 0.73 -0.51 4.01 4.55 2a6pA1 GLY 180 HA3 0.08 -0.00 0.38 -0.51 4.01 3.96 2a6pA1 PHE 181 H 0.32 0.27 0.20 -0.55 8.34 8.58 2a6pA1 PHE 181 HA 0.13 0.35 0.94 -0.75 4.62 5.28 2a6pA1 PHE 181 HB2 0.05 0.07 -0.05 -0.04 3.15 3.18 2a6pA1 PHE 181 HB3 0.03 -0.16 -0.16 -0.04 3.06 2.73 2a6pA1 PHE 181 HD2 0.09 -0.06 -0.34 -0.04 7.28 6.93 2a6pA1 PHE 181 HE2 0.13 -0.02 -0.10 -0.04 7.38 7.35 2a6pA1 PHE 181 HZ 0.08 -0.05 -0.07 -0.04 7.32 7.23 2a6pA1 GLU 182 H 0.17 0.57 0.14 -0.55 8.60 8.94 2a6pA1 GLU 182 HA -0.02 0.11 0.73 -0.75 4.29 4.36 2a6pA1 GLU 182 HB2 0.07 0.02 -0.17 -0.04 2.09 1.97 2a6pA1 GLU 182 HB3 0.11 0.01 0.05 -0.04 1.99 2.11 2a6pA1 GLU 182 HG2 -0.06 -0.05 0.05 -0.04 2.34 2.24 2a6pA1 GLU 182 HG3 0.02 0.04 0.03 -0.04 2.34 2.39 2a6pA1 HIS 183 H -0.27 0.19 0.09 -0.55 8.41 7.87 2a6pA1 HIS 183 HA 0.03 0.04 0.35 -0.75 4.63 4.29 2a6pA1 HIS 183 HB2 0.03 0.11 -0.04 -0.04 3.26 3.33 2a6pA1 HIS 183 HB3 0.02 0.01 0.19 -0.04 3.20 3.38 2a6pA1 HIS 183 HD2 0.01 0.01 0.04 -0.04 6.97 6.99 2a6pA1 HIS 183 HE1 0.02 0.01 -0.01 -0.04 7.75 7.73 2a6pA1 GLY 184 H 0.07 0.10 -0.20 -0.55 8.43 7.85 2a6pA1 GLY 184 HA2 0.06 0.04 0.25 -0.51 4.01 3.85 2a6pA1 GLY 184 HA3 0.07 0.09 0.46 -0.51 4.01 4.12 2a6pA1 VAL 185 H 0.14 0.41 -0.42 -0.55 8.24 7.83 2a6pA1 VAL 185 HA 0.05 0.18 0.99 -0.75 4.13 4.60 2a6pA1 VAL 185 HB 0.07 0.04 0.07 -0.04 2.12 2.25 2a6pA1 VAL 185 HG13 -0.01 0.05 -0.10 -0.04 0.97 0.87 2a6pA1 VAL 185 HG23 0.05 0.02 -0.07 -0.04 0.95 0.90 2a6pA1 ARG 186 H -0.16 0.14 0.18 -0.55 8.46 8.06 2a6pA1 ARG 186 HA -0.73 0.19 0.63 -0.75 4.34 3.67 2a6pA1 ARG 186 HB2 -0.55 -0.07 0.23 -0.04 1.90 1.47 2a6pA1 ARG 186 HB3 -1.11 0.17 0.02 -0.04 1.80 0.84 2a6pA1 ARG 186 HG2 -2.84 -0.02 0.06 -0.04 1.67 -1.17 2a6pA1 ARG 186 HG3 -1.29 -0.04 0.03 -0.04 1.67 0.33 2a6pA1 ARG 186 HD2 -0.94 -0.06 0.02 -0.04 3.22 2.20 2a6pA1 ARG 186 HD3 -0.48 -0.05 0.06 -0.04 3.22 2.70 2a6pA1 GLN 187 H 0.18 0.75 0.30 -0.55 8.47 9.16 2a6pA1 GLN 187 HA 0.07 0.13 0.77 -0.75 4.36 4.58 2a6pA1 GLN 187 HB2 0.04 0.06 -0.24 -0.04 2.15 1.98 2a6pA1 GLN 187 HB3 0.07 -0.02 -0.25 -0.04 2.02 1.77 2a6pA1 GLN 187 HG2 0.04 -0.07 -0.68 -0.04 2.40 1.64 2a6pA1 GLN 187 HG3 0.04 0.01 -0.09 -0.04 2.39 2.31 2a6pA1 GLN 187 HE21 0.06 -0.05 -0.07 -0.04 6.97 6.86 2a6pA1 GLN 187 HE22 0.05 0.02 -0.07 -0.04 7.69 7.64 2a6pA1 LEU 188 H 0.03 0.19 0.10 -0.55 8.37 8.15 2a6pA1 LEU 188 HA -0.10 0.08 0.71 -0.75 4.35 4.29 2a6pA1 LEU 188 HB2 -0.08 0.01 0.07 -0.04 1.64 1.60 2a6pA1 LEU 188 HB3 -0.04 0.01 0.07 -0.04 1.64 1.64 2a6pA1 LEU 188 HG -0.28 -0.02 -0.06 -0.04 1.64 1.24 2a6pA1 LEU 188 HD13 -0.10 -0.01 -0.12 -0.04 0.93 0.65 2a6pA1 LEU 188 HD23 -0.14 -0.01 -0.08 -0.04 0.89 0.61 2a6pA1 ALA 189 H -0.10 0.66 0.43 -0.55 8.40 8.85 2a6pA1 ALA 189 HA -0.01 0.15 0.76 -0.75 4.34 4.49 2a6pA1 ALA 189 HB3 -0.04 -0.01 -0.04 -0.04 1.41 1.28 2a6pA1 VAL 190 H -0.08 0.33 0.33 -0.55 8.24 8.27 2a6pA1 VAL 190 HA -0.03 0.23 0.89 -0.75 4.13 4.47 2a6pA1 VAL 190 HB -0.06 -0.10 0.02 -0.04 2.12 1.95 2a6pA1 VAL 190 HG13 -0.03 0.02 -0.07 -0.04 0.97 0.85 2a6pA1 VAL 190 HG23 -0.03 0.02 -0.21 -0.04 0.95 0.69 2a6pA1 LEU 191 H -0.01 0.33 0.18 -0.55 8.37 8.33 2a6pA1 LEU 191 HA -0.02 0.09 0.83 -0.75 4.35 4.49 2a6pA1 LEU 191 HB2 -0.01 0.04 -0.18 -0.04 1.64 1.45 2a6pA1 LEU 191 HB3 0.02 0.02 -0.01 -0.04 1.64 1.62 2a6pA1 LEU 191 HG 0.04 -0.02 -0.10 -0.04 1.64 1.52 2a6pA1 LEU 191 HD13 -0.00 0.06 0.08 -0.04 0.93 1.02 2a6pA1 LEU 191 HD23 0.15 -0.02 0.00 -0.04 0.89 0.98 2a6pA1 GLY 192 H 0.01 0.17 0.05 -0.55 8.43 8.11 2a6pA1 GLY 192 HA2 0.01 -0.03 0.24 -0.51 4.01 3.72 2a6pA1 GLY 192 HA3 0.01 0.05 0.33 -0.51 4.01 3.89 2a6pA1 LEU 193 H -0.01 0.40 -0.17 -0.55 8.37 8.04 2a6pA1 LEU 193 HA -0.02 0.09 0.49 -0.75 4.35 4.15 2a6pA1 LEU 193 HB2 -0.02 0.07 0.01 -0.04 1.64 1.66 2a6pA1 LEU 193 HB3 -0.01 -0.10 0.03 -0.04 1.64 1.52 2a6pA1 LEU 193 HG -0.02 0.01 -0.04 -0.04 1.64 1.56 2a6pA1 LEU 193 HD13 -0.02 0.00 -0.14 -0.04 0.93 0.74 2a6pA1 LEU 193 HD23 -0.02 -0.01 -0.08 -0.04 0.89 0.74 2a6pA1 THR 194 H -0.05 0.26 0.22 -0.55 8.28 8.17 2a6pA1 THR 194 HA -0.03 0.23 0.93 -0.75 4.39 4.76 2a6pA1 THR 194 HB -0.15 0.09 0.06 -0.04 4.32 4.27 2a6pA1 THR 194 HG23 -0.69 -0.02 -0.16 -0.04 1.22 0.31 2a6pA1 GLY 195 H 0.07 0.24 0.09 -0.55 8.43 8.30 2a6pA1 GLY 195 HA2 -0.01 0.22 0.75 -0.51 4.01 4.47 2a6pA1 GLY 195 HA3 0.04 0.10 0.22 -0.51 4.01 3.87 2a6pA1 HIS 196 H -0.29 0.01 -0.24 -0.55 8.41 7.35 2a6pA1 HIS 196 HA 0.00 0.30 0.76 -0.75 4.63 4.94 2a6pA1 HIS 196 HB2 0.01 -0.01 0.02 -0.04 3.26 3.24 2a6pA1 HIS 196 HB3 0.01 0.05 -0.09 -0.04 3.20 3.12 2a6pA1 HIS 196 HD2 0.01 -0.02 -0.01 -0.04 6.97 6.91 2a6pA1 HIS 196 HE1 0.00 0.22 -0.08 -0.04 7.75 7.85