============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. HIS 12 0.900 22.201 -17.519 27.494 -99.200 -91.000 HIS 13 0.900 26.308 -23.840 27.231 -99.200 -91.000 TRP 14 1.040 21.440 -19.434 22.723 -99.200 -91.000 TRP6 14 1.020 20.568 -17.361 23.436 -99.200 -91.000 PHE 19 1.000 28.603 -23.444 22.609 -99.200 -91.000 PHE 21 1.000 32.175 -18.834 21.354 -99.200 -91.000 PHE 31 1.000 32.693 -7.919 11.864 -99.200 -91.000 PHE 36 1.000 32.946 -17.549 5.546 -99.200 -91.000 TYR 52 0.840 31.588 -21.496 14.714 -99.200 -91.000 TYR 59 0.840 27.414 -0.868 16.045 -99.200 -91.000 HIS 62 0.900 31.030 -7.411 22.053 -99.200 -91.000 PHE 65 1.000 33.024 -15.771 16.611 -99.200 -91.000 PHE 66 1.000 22.718 -19.341 17.319 -99.200 -91.000 HIS 81 0.900 32.909 -29.890 27.475 -99.200 -91.000 HIS 108 0.900 8.831 -4.241 1.000 -99.200 -91.000 TYR 110 0.840 10.432 -10.562 2.387 -99.200 -91.000 PHE 121 1.000 20.407 -13.678 7.557 -99.200 -91.000 TYR 131 0.840 17.182 -1.600 11.453 -99.200 -91.000 PHE 134 1.000 17.361 -3.254 1.934 -99.200 -91.000 HIS 141 0.900 16.292 -18.835 14.164 -99.200 -91.000 TYR 151 0.840 21.545 -14.664 19.772 -99.200 -91.000 PHE 154 1.000 20.204 -8.586 21.210 -99.200 -91.000 HIS 158 0.900 19.281 -5.011 24.627 -99.200 -91.000 TYR 164 0.840 23.741 5.311 21.039 -99.200 -91.000 PHE 165 1.000 20.369 -0.500 16.845 -99.200 -91.000 TYR 175 0.840 11.921 -13.286 16.041 -99.200 -91.000 TYR 176 0.840 5.975 -15.561 9.948 -99.200 -91.000 PHE 184 1.000 6.521 -20.472 17.395 -99.200 -91.000 HIS 185 0.900 3.464 -17.333 17.339 -99.200 -91.000 PHE 200 1.000 5.283 -13.312 0.489 -99.200 -91.000 PHE 234 1.000 7.092 -15.482 -4.402 -99.200 -91.000 TYR 248 0.840 17.891 -15.406 -4.836 -99.200 -91.000 PHE 254 1.000 24.158 -27.532 8.370 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a8pA1 SER 2 HA 0.01 -0.10 0.20 -0.75 4.49 3.84 1a8pA1 SER 2 HB2 0.01 0.01 0.06 -0.04 3.95 3.99 1a8pA1 SER 2 HB3 0.01 -0.00 0.01 -0.04 3.93 3.90 1a8pA1 ASN 3 H 0.01 0.10 0.01 -0.55 8.53 8.10 1a8pA1 ASN 3 HA 0.01 0.21 0.70 -0.75 4.76 4.93 1a8pA1 ASN 3 HB2 0.01 -0.04 0.18 -0.04 2.88 2.98 1a8pA1 ASN 3 HB3 0.01 -0.03 0.21 -0.04 2.79 2.93 1a8pA1 ASN 3 HD21 0.01 0.03 -0.04 -0.04 7.03 6.98 1a8pA1 ASN 3 HD22 0.01 -0.05 0.01 -0.04 7.74 7.67 1a8pA1 LEU 4 H 0.01 0.42 -0.51 -0.55 8.37 7.75 1a8pA1 LEU 4 HA 0.01 0.17 0.88 -0.75 4.35 4.66 1a8pA1 LEU 4 HB2 0.01 -0.05 -0.12 -0.04 1.64 1.44 1a8pA1 LEU 4 HB3 0.01 0.05 -0.17 -0.04 1.64 1.49 1a8pA1 LEU 4 HG 0.01 -0.00 -0.30 -0.04 1.64 1.30 1a8pA1 LEU 4 HD13 0.01 -0.02 -0.23 -0.04 0.93 0.65 1a8pA1 LEU 4 HD23 0.01 -0.02 -0.18 -0.04 0.89 0.66 1a8pA1 ASN 5 H 0.02 0.52 0.20 -0.55 8.53 8.72 1a8pA1 ASN 5 HA 0.02 0.09 0.57 -0.75 4.76 4.69 1a8pA1 ASN 5 HB2 0.04 0.01 0.02 -0.04 2.88 2.91 1a8pA1 ASN 5 HB3 0.03 -0.03 -0.01 -0.04 2.79 2.74 1a8pA1 ASN 5 HD21 0.03 0.03 -0.09 -0.04 7.03 6.96 1a8pA1 ASN 5 HD22 0.04 0.03 -0.06 -0.04 7.74 7.70 1a8pA1 VAL 6 H 0.02 0.17 0.15 -0.55 8.24 8.03 1a8pA1 VAL 6 HA 0.02 0.29 1.06 -0.75 4.13 4.74 1a8pA1 VAL 6 HB 0.02 -0.04 0.17 -0.04 2.12 2.23 1a8pA1 VAL 6 HG13 0.01 -0.01 -0.11 -0.04 0.97 0.82 1a8pA1 VAL 6 HG23 0.01 0.01 -0.11 -0.04 0.95 0.82 1a8pA1 GLU 7 H 0.04 0.68 0.29 -0.55 8.60 9.07 1a8pA1 GLU 7 HA 0.05 0.14 0.86 -0.75 4.29 4.59 1a8pA1 GLU 7 HB2 0.09 -0.02 -0.03 -0.04 2.09 2.09 1a8pA1 GLU 7 HB3 0.09 -0.02 0.10 -0.04 1.99 2.13 1a8pA1 GLU 7 HG2 0.07 -0.03 -0.27 -0.04 2.34 2.07 1a8pA1 GLU 7 HG3 0.11 0.05 -0.10 -0.04 2.34 2.36 1a8pA1 ARG 8 H 0.06 0.09 0.22 -0.55 8.46 8.29 1a8pA1 ARG 8 HA 0.03 0.33 1.02 -0.75 4.34 4.96 1a8pA1 ARG 8 HB2 0.03 0.10 -0.02 -0.04 1.90 1.96 1a8pA1 ARG 8 HB3 0.03 0.03 -0.07 -0.04 1.80 1.74 1a8pA1 ARG 8 HG2 0.04 -0.06 0.07 -0.04 1.67 1.68 1a8pA1 ARG 8 HG3 0.04 -0.05 -0.04 -0.04 1.67 1.58 1a8pA1 ARG 8 HD2 0.02 0.06 -0.03 -0.04 3.22 3.24 1a8pA1 ARG 8 HD3 0.03 -0.01 -0.01 -0.04 3.22 3.18 1a8pA1 VAL 9 H 0.03 0.77 0.18 -0.55 8.24 8.67 1a8pA1 VAL 9 HA 0.12 0.13 0.71 -0.75 4.13 4.33 1a8pA1 VAL 9 HB 0.01 -0.01 0.20 -0.04 2.12 2.28 1a8pA1 VAL 9 HG13 0.08 -0.01 -0.27 -0.04 0.97 0.73 1a8pA1 VAL 9 HG23 -0.03 0.04 -0.15 -0.04 0.95 0.76 1a8pA1 LEU 10 H 0.09 0.71 0.47 -0.55 8.37 9.10 1a8pA1 LEU 10 HA 0.03 0.10 0.68 -0.75 4.35 4.41 1a8pA1 LEU 10 HB2 0.02 0.01 -0.09 -0.04 1.64 1.54 1a8pA1 LEU 10 HB3 0.00 -0.02 -0.01 -0.04 1.64 1.57 1a8pA1 LEU 10 HG 0.06 0.02 -0.10 -0.04 1.64 1.57 1a8pA1 LEU 10 HD13 0.02 0.01 -0.17 -0.04 0.93 0.74 1a8pA1 LEU 10 HD23 0.03 -0.00 -0.06 -0.04 0.89 0.82 1a8pA1 SER 11 H 0.09 0.33 0.19 -0.55 8.46 8.52 1a8pA1 SER 11 HA 0.04 0.05 0.29 -0.75 4.49 4.12 1a8pA1 SER 11 HB2 0.02 0.03 0.13 -0.04 3.95 4.09 1a8pA1 SER 11 HB3 0.01 0.27 0.18 -0.04 3.93 4.35 1a8pA1 VAL 12 H 0.06 0.27 0.21 -0.55 8.24 8.23 1a8pA1 VAL 12 HA 0.16 0.21 0.96 -0.75 4.13 4.70 1a8pA1 VAL 12 HB 0.13 0.07 0.07 -0.04 2.12 2.35 1a8pA1 VAL 12 HG13 0.10 0.02 -0.37 -0.04 0.97 0.67 1a8pA1 VAL 12 HG23 0.09 0.02 -0.11 -0.04 0.95 0.90 1a8pA1 HIS 13 H -0.01 0.74 0.31 -0.55 8.41 8.90 1a8pA1 HIS 13 HA -0.15 0.12 0.76 -0.75 4.63 4.60 1a8pA1 HIS 13 HB2 -0.25 0.09 -0.15 -0.04 3.26 2.92 1a8pA1 HIS 13 HB3 -0.45 -0.07 -0.01 -0.04 3.20 2.62 1a8pA1 HIS 13 HD2 -3.03 -0.14 -0.27 -0.04 6.97 3.49 1a8pA1 HIS 13 HE1 -0.18 0.00 -0.02 -0.04 7.75 7.50 1a8pA1 HIS 14 H -0.34 0.20 0.15 -0.55 8.41 7.88 1a8pA1 HIS 14 HA -0.15 0.10 1.11 -0.75 4.63 4.93 1a8pA1 HIS 14 HB2 -0.20 -0.02 0.13 -0.04 3.26 3.13 1a8pA1 HIS 14 HB3 -0.08 0.11 0.04 -0.04 3.20 3.23 1a8pA1 HIS 14 HD2 -0.11 -0.04 -0.06 -0.04 6.97 6.71 1a8pA1 HIS 14 HE1 -0.63 0.16 0.01 -0.04 7.75 7.25 1a8pA1 TRP 15 H 0.12 0.31 0.20 -0.55 7.97 8.06 1a8pA1 TRP 15 HA 0.03 0.09 0.61 -0.75 4.62 4.60 1a8pA1 TRP 15 HB2 0.13 -0.07 0.07 -0.04 3.23 3.32 1a8pA1 TRP 15 HB3 0.08 0.03 0.01 -0.04 3.23 3.32 1a8pA1 TRP 15 HD1 0.26 -0.04 -0.31 -0.04 7.22 7.09 1a8pA1 TRP 15 HE1 -0.07 0.04 -0.15 -0.04 10.20 9.97 1a8pA1 TRP 15 HE3 0.13 0.10 -0.00 -0.04 7.59 7.77 1a8pA1 TRP 15 HZ2 -1.18 0.08 -0.07 -0.04 7.44 6.23 1a8pA1 TRP 15 HZ3 -0.11 0.02 0.01 -0.04 7.13 7.00 1a8pA1 TRP 15 HH2 -0.54 0.05 -0.02 -0.04 7.19 6.65 1a8pA1 ASN 16 H 0.31 0.35 0.27 -0.55 8.53 8.92 1a8pA1 ASN 16 HA 0.11 0.20 0.50 -0.75 4.76 4.82 1a8pA1 ASN 16 HB2 0.10 -0.10 0.17 -0.04 2.88 3.01 1a8pA1 ASN 16 HB3 0.15 0.25 -0.08 -0.04 2.79 3.08 1a8pA1 ASN 16 HD21 0.09 -0.03 -0.13 -0.04 7.03 6.92 1a8pA1 ASN 16 HD22 0.08 -0.00 -0.15 -0.04 7.74 7.62 1a8pA1 ASP 17 H 0.07 0.15 0.13 -0.55 8.40 8.20 1a8pA1 ASP 17 HA 0.04 0.22 0.45 -0.75 4.63 4.59 1a8pA1 ASP 17 HB2 0.01 0.07 0.16 -0.04 2.71 2.91 1a8pA1 ASP 17 HB3 0.01 0.03 0.11 -0.04 2.70 2.81 1a8pA1 THR 18 H 0.13 -0.09 -0.44 -0.55 8.28 7.33 1a8pA1 THR 18 HA 0.08 0.33 0.99 -0.75 4.39 5.04 1a8pA1 THR 18 HB 0.04 -0.01 0.19 -0.04 4.32 4.50 1a8pA1 THR 18 HG23 0.03 0.00 -0.15 -0.04 1.22 1.06 1a8pA1 LEU 19 H 0.25 0.17 0.02 -0.55 8.37 8.26 1a8pA1 LEU 19 HA 0.29 0.39 1.05 -0.75 4.35 5.32 1a8pA1 LEU 19 HB2 0.44 -0.13 0.08 -0.04 1.64 1.98 1a8pA1 LEU 19 HB3 0.59 0.07 0.06 -0.04 1.64 2.32 1a8pA1 LEU 19 HG 0.15 -0.16 -0.38 -0.04 1.64 1.21 1a8pA1 LEU 19 HD13 0.21 -0.00 0.01 -0.04 0.93 1.10 1a8pA1 LEU 19 HD23 -0.04 0.04 -0.00 -0.04 0.89 0.84 1a8pA1 PHE 20 H 0.35 0.61 0.34 -0.55 8.34 9.09 1a8pA1 PHE 20 HA -0.04 -0.01 0.77 -0.75 4.62 4.59 1a8pA1 PHE 20 HB2 -0.69 0.07 0.02 -0.04 3.15 2.51 1a8pA1 PHE 20 HB3 -0.18 0.07 -0.11 -0.04 3.06 2.80 1a8pA1 PHE 20 HD2 -0.02 -0.03 -0.32 -0.04 7.28 6.88 1a8pA1 PHE 20 HE2 -0.01 0.09 -0.24 -0.04 7.38 7.18 1a8pA1 PHE 20 HZ 0.01 -0.10 -0.42 -0.04 7.32 6.78 1a8pA1 SER 21 H -0.06 0.77 0.45 -0.55 8.46 9.08 1a8pA1 SER 21 HA 0.07 0.27 1.15 -0.75 4.49 5.23 1a8pA1 SER 21 HB2 0.08 -0.03 0.09 -0.04 3.95 4.05 1a8pA1 SER 21 HB3 0.20 0.05 0.09 -0.04 3.93 4.24 1a8pA1 PHE 22 H -0.24 0.50 0.37 -0.55 8.34 8.42 1a8pA1 PHE 22 HA 0.04 0.14 0.65 -0.75 4.62 4.70 1a8pA1 PHE 22 HB2 0.08 0.10 0.13 -0.04 3.15 3.41 1a8pA1 PHE 22 HB3 0.10 0.04 -0.02 -0.04 3.06 3.15 1a8pA1 PHE 22 HD2 -0.04 0.02 -0.36 -0.04 7.28 6.87 1a8pA1 PHE 22 HE2 -0.15 -0.01 -0.20 -0.04 7.38 6.98 1a8pA1 PHE 22 HZ -0.45 -0.01 -0.15 -0.04 7.32 6.66 1a8pA1 LYS 23 H 0.17 0.55 0.33 -0.55 8.42 8.93 1a8pA1 LYS 23 HA 0.04 0.31 1.18 -0.75 4.32 5.10 1a8pA1 LYS 23 HB2 -0.01 -0.11 0.04 -0.04 1.87 1.75 1a8pA1 LYS 23 HB3 -0.07 0.12 0.04 -0.04 1.79 1.83 1a8pA1 LYS 23 HG2 -0.03 0.02 -0.13 -0.04 1.46 1.28 1a8pA1 LYS 23 HG3 -0.00 -0.09 -0.20 -0.04 1.46 1.14 1a8pA1 LYS 23 HD2 -0.11 -0.01 -0.12 -0.04 1.69 1.41 1a8pA1 LYS 23 HD3 -0.32 0.04 -0.12 -0.04 1.68 1.24 1a8pA1 LYS 23 HE2 -0.03 0.00 -0.14 -0.04 2.99 2.78 1a8pA1 LYS 23 HE3 -0.04 -0.03 -0.15 -0.04 2.99 2.72 1a8pA1 THR 24 H 0.13 0.69 0.36 -0.55 8.28 8.91 1a8pA1 THR 24 HA 0.13 0.12 1.09 -0.75 4.39 4.98 1a8pA1 THR 24 HB 0.16 -0.05 -0.02 -0.04 4.32 4.36 1a8pA1 THR 24 HG23 0.37 -0.02 -0.42 -0.04 1.22 1.11 1a8pA1 THR 25 H 0.10 0.23 0.29 -0.55 8.28 8.35 1a8pA1 THR 25 HA 0.10 0.16 0.63 -0.75 4.39 4.53 1a8pA1 THR 25 HB 0.06 0.06 0.11 -0.04 4.32 4.51 1a8pA1 THR 25 HG23 0.06 0.04 0.09 -0.04 1.22 1.37 1a8pA1 ARG 26 H 0.08 0.32 0.06 -0.55 8.46 8.36 1a8pA1 ARG 26 HA 0.07 0.11 0.73 -0.75 4.34 4.50 1a8pA1 ARG 26 HB2 0.06 -0.14 -0.47 -0.04 1.90 1.30 1a8pA1 ARG 26 HB3 0.05 0.03 -0.23 -0.04 1.80 1.62 1a8pA1 ARG 26 HG2 0.06 -0.07 -0.06 -0.04 1.67 1.56 1a8pA1 ARG 26 HG3 0.05 -0.05 -0.23 -0.04 1.67 1.40 1a8pA1 ARG 26 HD2 0.07 -0.00 -0.37 -0.04 3.22 2.87 1a8pA1 ARG 26 HD3 0.12 0.12 -0.09 -0.04 3.22 3.33 1a8pA1 ASN 27 H 0.06 0.13 0.02 -0.55 8.53 8.18 1a8pA1 ASN 27 HA 0.04 0.12 0.46 -0.75 4.76 4.62 1a8pA1 ASN 27 HB2 0.04 0.02 0.07 -0.04 2.88 2.97 1a8pA1 ASN 27 HB3 0.04 -0.02 0.10 -0.04 2.79 2.88 1a8pA1 ASN 27 HD21 0.02 0.03 0.01 -0.04 7.03 7.05 1a8pA1 ASN 27 HD22 0.03 -0.00 0.02 -0.04 7.74 7.75 1a8pA1 PRO 28 HA 0.04 0.20 0.35 -0.51 4.44 4.51 1a8pA1 PRO 28 HB2 0.02 0.02 0.03 -0.04 2.28 2.32 1a8pA1 PRO 28 HB3 0.03 0.05 0.12 -0.04 2.02 2.18 1a8pA1 PRO 28 HG2 0.02 -0.01 0.06 -0.04 2.03 2.06 1a8pA1 PRO 28 HG3 0.02 0.03 0.09 -0.04 2.03 2.13 1a8pA1 PRO 28 HD2 0.03 0.01 0.27 -0.04 3.68 3.95 1a8pA1 PRO 28 HD3 0.03 0.25 0.25 -0.04 3.65 4.14 1a8pA1 SER 29 H 0.03 -0.02 -0.54 -0.55 8.46 7.38 1a8pA1 SER 29 HA 0.02 0.10 0.43 -0.75 4.49 4.29 1a8pA1 SER 29 HB2 0.02 0.02 0.05 -0.04 3.95 3.99 1a8pA1 SER 29 HB3 0.02 -0.04 0.02 -0.04 3.93 3.89 1a8pA1 LEU 30 H 0.05 0.38 -0.25 -0.55 8.37 8.00 1a8pA1 LEU 30 HA 0.06 0.18 0.70 -0.75 4.35 4.53 1a8pA1 LEU 30 HB2 0.05 -0.08 0.05 -0.04 1.64 1.63 1a8pA1 LEU 30 HB3 0.07 0.08 0.12 -0.04 1.64 1.88 1a8pA1 LEU 30 HG 0.14 0.00 -0.44 -0.04 1.64 1.30 1a8pA1 LEU 30 HD13 0.03 0.04 -0.09 -0.04 0.93 0.87 1a8pA1 LEU 30 HD23 0.01 -0.04 -0.12 -0.04 0.89 0.70 1a8pA1 ARG 31 H 0.07 0.28 0.24 -0.55 8.46 8.49 1a8pA1 ARG 31 HA 0.07 0.18 0.83 -0.75 4.34 4.67 1a8pA1 ARG 31 HB2 0.03 -0.04 0.07 -0.04 1.90 1.92 1a8pA1 ARG 31 HB3 -0.01 -0.04 0.03 -0.04 1.80 1.75 1a8pA1 ARG 31 HG2 0.01 0.07 -0.14 -0.04 1.67 1.57 1a8pA1 ARG 31 HG3 0.03 0.11 -0.30 -0.04 1.67 1.47 1a8pA1 ARG 31 HD2 -0.00 -0.05 -0.02 -0.04 3.22 3.11 1a8pA1 ARG 31 HD3 0.01 -0.01 -0.02 -0.04 3.22 3.16 1a8pA1 PHE 32 H -0.13 0.29 0.17 -0.55 8.34 8.11 1a8pA1 PHE 32 HA -0.03 0.13 0.56 -0.75 4.62 4.52 1a8pA1 PHE 32 HB2 -0.03 -0.05 0.03 -0.04 3.15 3.05 1a8pA1 PHE 32 HB3 -0.03 0.10 -0.31 -0.04 3.06 2.78 1a8pA1 PHE 32 HD2 -0.04 0.11 -0.36 -0.04 7.28 6.95 1a8pA1 PHE 32 HE2 -0.10 0.06 -0.11 -0.04 7.38 7.19 1a8pA1 PHE 32 HZ -0.16 0.14 -0.35 -0.04 7.32 6.91 1a8pA1 GLU 33 H 0.15 0.18 0.09 -0.55 8.60 8.48 1a8pA1 GLU 33 HA -0.09 0.12 0.72 -0.75 4.29 4.29 1a8pA1 GLU 33 HB2 0.03 0.01 0.03 -0.04 2.09 2.11 1a8pA1 GLU 33 HB3 0.05 0.03 -0.12 -0.04 1.99 1.90 1a8pA1 GLU 33 HG2 0.01 -0.02 -0.05 -0.04 2.34 2.24 1a8pA1 GLU 33 HG3 -0.00 -0.01 0.02 -0.04 2.34 2.31 1a8pA1 ASN 34 H -0.07 0.11 0.13 -0.55 8.53 8.16 1a8pA1 ASN 34 HA 0.20 0.05 0.41 -0.75 4.76 4.66 1a8pA1 ASN 34 HB2 0.00 -0.03 0.13 -0.04 2.88 2.93 1a8pA1 ASN 34 HB3 0.03 0.06 -0.21 -0.04 2.79 2.63 1a8pA1 ASN 34 HD21 -0.08 -0.06 0.10 -0.04 7.03 6.95 1a8pA1 ASN 34 HD22 -0.04 -0.00 0.09 -0.04 7.74 7.75 1a8pA1 GLY 35 H 0.14 0.18 0.26 -0.55 8.43 8.46 1a8pA1 GLY 35 HA2 0.03 -0.02 0.39 -0.51 4.01 3.89 1a8pA1 GLY 35 HA3 0.07 0.44 0.91 -0.51 4.01 4.91 1a8pA1 GLN 36 H 0.15 0.41 0.07 -0.55 8.47 8.55 1a8pA1 GLN 36 HA 0.09 0.03 0.57 -0.75 4.36 4.30 1a8pA1 GLN 36 HB2 0.12 -0.02 0.09 -0.04 2.15 2.31 1a8pA1 GLN 36 HB3 -0.05 0.09 0.17 -0.04 2.02 2.19 1a8pA1 GLN 36 HG2 0.02 -0.00 -0.29 -0.04 2.40 2.09 1a8pA1 GLN 36 HG3 0.08 0.08 -0.14 -0.04 2.39 2.38 1a8pA1 GLN 36 HE21 -0.02 0.08 -0.17 -0.04 6.97 6.82 1a8pA1 GLN 36 HE22 -0.03 0.01 -0.26 -0.04 7.69 7.37 1a8pA1 PHE 37 H -0.15 0.60 0.41 -0.55 8.34 8.65 1a8pA1 PHE 37 HA -0.01 0.15 1.09 -0.75 4.62 5.10 1a8pA1 PHE 37 HB2 0.03 0.01 -0.29 -0.04 3.15 2.85 1a8pA1 PHE 37 HB3 -0.01 -0.02 -0.13 -0.04 3.06 2.85 1a8pA1 PHE 37 HD2 0.01 0.04 -0.09 -0.04 7.28 7.19 1a8pA1 PHE 37 HE2 0.00 -0.07 -0.07 -0.04 7.38 7.20 1a8pA1 PHE 37 HZ -0.00 -0.00 -0.07 -0.04 7.32 7.21 1a8pA1 VAL 38 H 0.27 0.68 0.34 -0.55 8.24 8.99 1a8pA1 VAL 38 HA -0.03 0.16 0.71 -0.75 4.13 4.22 1a8pA1 VAL 38 HB -0.02 0.02 -0.28 -0.04 2.12 1.79 1a8pA1 VAL 38 HG13 0.16 0.03 -0.19 -0.04 0.97 0.93 1a8pA1 VAL 38 HG23 0.01 -0.02 -0.11 -0.04 0.95 0.78 1a8pA1 MET 39 H 0.06 0.13 0.16 -0.55 8.47 8.27 1a8pA1 MET 39 HA 0.13 0.34 1.06 -0.75 4.52 5.29 1a8pA1 MET 39 HB2 0.04 -0.07 0.05 -0.04 2.15 2.14 1a8pA1 MET 39 HB3 0.06 0.01 -0.10 -0.04 2.03 1.96 1a8pA1 MET 39 HG2 0.10 -0.04 -0.17 -0.04 2.63 2.48 1a8pA1 MET 39 HG3 0.07 0.02 -0.08 -0.04 2.56 2.53 1a8pA1 MET 39 HE3 0.22 0.01 -0.11 -0.04 2.10 2.18 1a8pA1 ILE 40 H 0.03 0.65 0.37 -0.55 8.25 8.75 1a8pA1 ILE 40 HA -0.08 0.39 1.09 -0.75 4.18 4.83 1a8pA1 ILE 40 HB -0.30 0.03 0.07 -0.04 1.89 1.65 1a8pA1 ILE 40 HG12 -0.46 0.02 -0.04 -0.04 1.49 0.97 1a8pA1 ILE 40 HG13 -0.32 -0.04 -0.18 -0.04 1.21 0.62 1a8pA1 ILE 40 HG23 -0.55 -0.01 -0.25 -0.04 0.93 0.08 1a8pA1 ILE 40 HD13 -1.07 -0.01 -0.13 -0.04 0.88 -0.37 1a8pA1 GLY 41 H -0.07 0.58 0.36 -0.55 8.43 8.76 1a8pA1 GLY 41 HA2 -0.05 0.05 0.53 -0.51 4.01 4.03 1a8pA1 GLY 41 HA3 -0.02 0.13 0.36 -0.51 4.01 3.96 1a8pA1 LEU 42 H -0.02 0.39 0.29 -0.55 8.37 8.49 1a8pA1 LEU 42 HA -0.02 0.16 0.92 -0.75 4.35 4.65 1a8pA1 LEU 42 HB2 -0.02 -0.04 0.08 -0.04 1.64 1.62 1a8pA1 LEU 42 HB3 -0.02 0.10 -0.13 -0.04 1.64 1.56 1a8pA1 LEU 42 HG -0.03 0.05 0.01 -0.04 1.64 1.63 1a8pA1 LEU 42 HD13 -0.07 0.01 -0.06 -0.04 0.93 0.77 1a8pA1 LEU 42 HD23 -0.04 -0.01 -0.10 -0.04 0.89 0.71 1a8pA1 GLU 43 H -0.01 0.19 0.12 -0.55 8.60 8.35 1a8pA1 GLU 43 HA -0.00 0.07 0.41 -0.75 4.29 4.01 1a8pA1 GLU 43 HB2 -0.00 0.03 0.01 -0.04 2.09 2.08 1a8pA1 GLU 43 HB3 -0.01 0.01 0.13 -0.04 1.99 2.08 1a8pA1 GLU 43 HG2 -0.00 0.03 -0.10 -0.04 2.34 2.22 1a8pA1 GLU 43 HG3 -0.00 -0.08 -0.31 -0.04 2.34 1.91 1a8pA1 VAL 44 H -0.00 0.67 0.17 -0.55 8.24 8.53 1a8pA1 VAL 44 HA -0.00 0.08 0.78 -0.75 4.13 4.24 1a8pA1 VAL 44 HB 0.00 -0.01 0.00 -0.04 2.12 2.07 1a8pA1 VAL 44 HG13 0.00 -0.01 -0.28 -0.04 0.97 0.64 1a8pA1 VAL 44 HG23 0.00 0.01 0.08 -0.04 0.95 1.00 1a8pA1 ASP 45 H -0.00 0.15 0.06 -0.55 8.40 8.06 1a8pA1 ASP 45 HA -0.00 0.02 0.35 -0.75 4.63 4.25 1a8pA1 ASP 45 HB2 0.00 0.12 -0.13 -0.04 2.71 2.66 1a8pA1 ASP 45 HB3 0.00 0.02 0.22 -0.04 2.70 2.90 1a8pA1 GLY 46 H -0.00 0.06 -0.16 -0.55 8.43 7.79 1a8pA1 GLY 46 HA2 0.00 -0.01 0.31 -0.51 4.01 3.80 1a8pA1 GLY 46 HA3 0.00 0.19 0.61 -0.51 4.01 4.30 1a8pA1 ARG 47 H 0.00 0.39 -0.46 -0.55 8.46 7.84 1a8pA1 ARG 47 HA 0.00 0.23 0.93 -0.75 4.34 4.75 1a8pA1 ARG 47 HB2 0.00 0.01 -0.02 -0.04 1.90 1.86 1a8pA1 ARG 47 HB3 0.01 0.10 0.01 -0.04 1.80 1.87 1a8pA1 ARG 47 HG2 0.00 -0.05 -0.30 -0.04 1.67 1.28 1a8pA1 ARG 47 HG3 0.00 -0.02 -0.05 -0.04 1.67 1.56 1a8pA1 ARG 47 HD2 0.01 -0.01 0.03 -0.04 3.22 3.20 1a8pA1 ARG 47 HD3 0.00 0.15 0.02 -0.04 3.22 3.36 1a8pA1 PRO 48 HA 0.00 0.09 0.48 -0.51 4.44 4.50 1a8pA1 PRO 48 HB2 0.01 -0.00 -0.09 -0.04 2.28 2.15 1a8pA1 PRO 48 HB3 0.00 0.01 -0.19 -0.04 2.02 1.80 1a8pA1 PRO 48 HG2 0.00 0.06 -0.04 -0.04 2.03 2.01 1a8pA1 PRO 48 HG3 0.00 0.02 -0.10 -0.04 2.03 1.91 1a8pA1 PRO 48 HD2 0.01 0.10 0.16 -0.04 3.68 3.91 1a8pA1 PRO 48 HD3 0.00 0.19 0.17 -0.04 3.65 3.97 1a8pA1 LEU 49 H 0.00 0.84 0.31 -0.55 8.37 8.97 1a8pA1 LEU 49 HA 0.01 0.11 0.71 -0.75 4.35 4.43 1a8pA1 LEU 49 HB2 0.00 0.11 0.18 -0.04 1.64 1.89 1a8pA1 LEU 49 HB3 0.01 -0.14 0.25 -0.04 1.64 1.72 1a8pA1 LEU 49 HG 0.01 0.06 0.00 -0.04 1.64 1.67 1a8pA1 LEU 49 HD13 0.01 -0.04 -0.16 -0.04 0.93 0.69 1a8pA1 LEU 49 HD23 0.02 -0.01 -0.09 -0.04 0.89 0.76 1a8pA1 MET 50 H 0.02 0.22 0.04 -0.55 8.47 8.20 1a8pA1 MET 50 HA 0.02 0.33 0.95 -0.75 4.52 5.07 1a8pA1 MET 50 HB2 0.03 -0.01 -0.06 -0.04 2.15 2.07 1a8pA1 MET 50 HB3 0.03 -0.02 -0.16 -0.04 2.03 1.84 1a8pA1 MET 50 HG2 0.01 0.06 -0.40 -0.04 2.63 2.25 1a8pA1 MET 50 HG3 0.02 0.01 -0.23 -0.04 2.56 2.32 1a8pA1 MET 50 HE3 0.00 0.01 -0.48 -0.04 2.10 1.59 1a8pA1 ARG 51 H 0.06 0.66 0.37 -0.55 8.46 8.99 1a8pA1 ARG 51 HA 0.06 0.10 0.80 -0.75 4.34 4.55 1a8pA1 ARG 51 HB2 0.24 0.03 0.03 -0.04 1.90 2.16 1a8pA1 ARG 51 HB3 0.11 0.05 0.07 -0.04 1.80 1.99 1a8pA1 ARG 51 HG2 0.06 0.03 -0.56 -0.04 1.67 1.15 1a8pA1 ARG 51 HG3 0.10 -0.12 -0.07 -0.04 1.67 1.54 1a8pA1 ARG 51 HD2 0.02 -0.04 0.09 -0.04 3.22 3.25 1a8pA1 ARG 51 HD3 0.03 0.13 0.17 -0.04 3.22 3.52 1a8pA1 ALA 52 H 0.02 0.10 0.17 -0.55 8.40 8.15 1a8pA1 ALA 52 HA 0.19 0.20 0.62 -0.75 4.34 4.60 1a8pA1 ALA 52 HB3 -0.14 -0.01 0.07 -0.04 1.41 1.29 1a8pA1 TYR 53 H 0.28 0.74 0.40 -0.55 8.29 9.16 1a8pA1 TYR 53 HA 0.00 0.09 0.78 -0.75 4.56 4.68 1a8pA1 TYR 53 HB2 -0.11 -0.01 -0.02 -0.04 3.06 2.89 1a8pA1 TYR 53 HB3 0.12 0.08 -0.10 -0.04 2.98 3.04 1a8pA1 TYR 53 HD2 -0.01 0.03 -0.26 -0.04 7.15 6.86 1a8pA1 TYR 53 HE2 -0.05 -0.05 -0.07 -0.04 6.85 6.63 1a8pA1 SER 54 H 0.06 0.13 0.15 -0.55 8.46 8.25 1a8pA1 SER 54 HA 0.18 0.10 0.55 -0.75 4.49 4.56 1a8pA1 SER 54 HB2 0.01 -0.08 0.04 -0.04 3.95 3.88 1a8pA1 SER 54 HB3 -0.01 0.11 -0.12 -0.04 3.93 3.87 1a8pA1 ILE 55 H -0.04 0.54 0.29 -0.55 8.25 8.49 1a8pA1 ILE 55 HA -0.37 0.11 0.77 -0.75 4.18 3.93 1a8pA1 ILE 55 HB -0.51 0.02 0.16 -0.04 1.89 1.53 1a8pA1 ILE 55 HG12 -0.34 -0.01 -0.06 -0.04 1.49 1.03 1a8pA1 ILE 55 HG13 -0.15 -0.03 -0.00 -0.04 1.21 0.98 1a8pA1 ILE 55 HG23 -0.64 -0.04 -0.01 -0.04 0.93 0.19 1a8pA1 ILE 55 HD13 -0.94 0.01 -0.15 -0.04 0.88 -0.24 1a8pA1 ALA 56 H -0.33 0.53 0.28 -0.55 8.40 8.33 1a8pA1 ALA 56 HA -0.12 0.29 0.64 -0.75 4.34 4.40 1a8pA1 ALA 56 HB3 -0.11 -0.05 -0.09 -0.04 1.41 1.12 1a8pA1 SER 57 H -0.19 0.10 -0.28 -0.55 8.46 7.54 1a8pA1 SER 57 HA -0.10 0.23 0.77 -0.75 4.49 4.64 1a8pA1 SER 57 HB2 -0.18 0.14 -0.02 -0.04 3.95 3.85 1a8pA1 SER 57 HB3 -0.08 -0.07 -0.15 -0.04 3.93 3.59 1a8pA1 PRO 58 HA -0.15 0.07 0.52 -0.51 4.44 4.37 1a8pA1 PRO 58 HB2 -1.21 -0.12 0.04 -0.04 2.28 0.94 1a8pA1 PRO 58 HB3 -0.46 0.15 0.04 -0.04 2.02 1.71 1a8pA1 PRO 58 HG2 -0.10 0.04 0.08 -0.04 2.03 2.01 1a8pA1 PRO 58 HG3 -0.06 0.12 0.07 -0.04 2.03 2.11 1a8pA1 PRO 58 HD2 -0.19 0.06 0.17 -0.04 3.68 3.68 1a8pA1 PRO 58 HD3 -0.07 0.18 0.19 -0.04 3.65 3.92 1a8pA1 ASN 59 H -0.34 0.11 0.15 -0.55 8.53 7.90 1a8pA1 ASN 59 HA -0.47 0.19 0.28 -0.75 4.76 4.00 1a8pA1 ASN 59 HB2 -0.78 0.05 0.18 -0.04 2.88 2.30 1a8pA1 ASN 59 HB3 -1.75 -0.03 0.02 -0.04 2.79 1.00 1a8pA1 ASN 59 HD21 -0.18 -0.09 0.11 -0.04 7.03 6.83 1a8pA1 ASN 59 HD22 -0.43 0.51 0.30 -0.04 7.74 8.08 1a8pA1 TYR 60 H -0.64 0.01 -0.42 -0.55 8.29 6.69 1a8pA1 TYR 60 HA -0.10 0.20 0.78 -0.75 4.56 4.70 1a8pA1 TYR 60 HB2 -0.06 0.00 0.11 -0.04 3.06 3.07 1a8pA1 TYR 60 HB3 -0.08 -0.02 0.05 -0.04 2.98 2.89 1a8pA1 TYR 60 HD2 -0.04 -0.03 -0.12 -0.04 7.15 6.91 1a8pA1 TYR 60 HE2 0.02 0.07 0.07 -0.04 6.85 6.98 1a8pA1 GLU 61 H -0.38 0.37 -0.13 -0.55 8.60 7.92 1a8pA1 GLU 61 HA 0.00 0.07 0.67 -0.75 4.29 4.28 1a8pA1 GLU 61 HB2 -0.47 0.14 0.04 -0.04 2.09 1.77 1a8pA1 GLU 61 HB3 -0.32 -0.07 0.01 -0.04 1.99 1.56 1a8pA1 GLU 61 HG2 0.02 -0.01 -0.07 -0.04 2.34 2.24 1a8pA1 GLU 61 HG3 -0.56 -0.01 0.02 -0.04 2.34 1.75 1a8pA1 GLU 62 H 0.02 0.09 0.08 -0.55 8.60 8.24 1a8pA1 GLU 62 HA 0.00 0.26 0.69 -0.75 4.29 4.49 1a8pA1 GLU 62 HB2 0.07 -0.05 0.18 -0.04 2.09 2.24 1a8pA1 GLU 62 HB3 0.05 -0.00 0.21 -0.04 1.99 2.21 1a8pA1 GLU 62 HG2 0.03 0.08 -0.06 -0.04 2.34 2.34 1a8pA1 GLU 62 HG3 0.03 0.04 -0.08 -0.04 2.34 2.29 1a8pA1 HIS 63 H -0.22 0.56 -0.44 -0.55 8.41 7.77 1a8pA1 HIS 63 HA 0.03 -0.00 0.35 -0.75 4.63 4.25 1a8pA1 HIS 63 HB2 0.03 0.21 0.16 -0.04 3.26 3.61 1a8pA1 HIS 63 HB3 0.03 0.03 -0.18 -0.04 3.20 3.05 1a8pA1 HIS 63 HD2 0.04 -0.02 -0.20 -0.04 6.97 6.74 1a8pA1 HIS 63 HE1 -0.01 -0.02 -0.20 -0.04 7.75 7.47 1a8pA1 LEU 64 H 0.15 0.54 0.11 -0.55 8.37 8.62 1a8pA1 LEU 64 HA -0.15 0.21 0.86 -0.75 4.35 4.51 1a8pA1 LEU 64 HB2 0.02 -0.04 -0.08 -0.04 1.64 1.50 1a8pA1 LEU 64 HB3 -0.49 -0.02 -0.09 -0.04 1.64 1.00 1a8pA1 LEU 64 HG 0.01 -0.02 -0.36 -0.04 1.64 1.23 1a8pA1 LEU 64 HD13 0.11 0.01 -0.11 -0.04 0.93 0.90 1a8pA1 LEU 64 HD23 -0.20 0.04 -0.11 -0.04 0.89 0.59 1a8pA1 GLU 65 H -0.42 0.20 0.13 -0.55 8.60 7.97 1a8pA1 GLU 65 HA -0.18 0.32 1.04 -0.75 4.29 4.72 1a8pA1 GLU 65 HB2 0.02 0.02 -0.23 -0.04 2.09 1.85 1a8pA1 GLU 65 HB3 -0.13 -0.02 -0.24 -0.04 1.99 1.56 1a8pA1 GLU 65 HG2 -0.04 -0.02 -0.20 -0.04 2.34 2.04 1a8pA1 GLU 65 HG3 -0.03 0.05 -0.14 -0.04 2.34 2.17 1a8pA1 PHE 66 H -0.37 0.66 0.34 -0.55 8.34 8.41 1a8pA1 PHE 66 HA -0.14 0.14 0.90 -0.75 4.62 4.76 1a8pA1 PHE 66 HB2 -1.48 -0.00 0.02 -0.04 3.15 1.65 1a8pA1 PHE 66 HB3 -0.41 0.02 -0.04 -0.04 3.06 2.59 1a8pA1 PHE 66 HD2 -0.18 0.08 -0.16 -0.04 7.28 6.98 1a8pA1 PHE 66 HE2 -0.03 0.04 -0.25 -0.04 7.38 7.11 1a8pA1 PHE 66 HZ -0.08 0.02 -0.17 -0.04 7.32 7.05 1a8pA1 PHE 67 H 0.26 0.27 0.17 -0.55 8.34 8.49 1a8pA1 PHE 67 HA 0.10 0.13 0.86 -0.75 4.62 4.96 1a8pA1 PHE 67 HB2 0.18 0.03 -0.00 -0.04 3.15 3.32 1a8pA1 PHE 67 HB3 0.07 -0.01 0.21 -0.04 3.06 3.29 1a8pA1 PHE 67 HD2 0.14 0.02 -0.00 -0.04 7.28 7.40 1a8pA1 PHE 67 HE2 0.01 -0.01 -0.06 -0.04 7.38 7.28 1a8pA1 PHE 67 HZ -0.04 0.00 -0.07 -0.04 7.32 7.16 1a8pA1 SER 68 H -0.07 0.72 0.36 -0.55 8.46 8.93 1a8pA1 SER 68 HA -0.03 0.16 1.14 -0.75 4.49 5.01 1a8pA1 SER 68 HB2 0.05 -0.04 -0.16 -0.04 3.95 3.76 1a8pA1 SER 68 HB3 -0.83 0.09 -0.01 -0.04 3.93 3.13 1a8pA1 ILE 69 H -0.03 0.10 0.23 -0.55 8.25 8.01 1a8pA1 ILE 69 HA -0.01 0.26 0.84 -0.75 4.18 4.51 1a8pA1 ILE 69 HB -0.16 -0.06 0.12 -0.04 1.89 1.75 1a8pA1 ILE 69 HG12 -0.15 -0.05 -0.00 -0.04 1.49 1.24 1a8pA1 ILE 69 HG13 -0.03 -0.01 0.02 -0.04 1.21 1.15 1a8pA1 ILE 69 HG23 -0.08 -0.02 -0.05 -0.04 0.93 0.74 1a8pA1 ILE 69 HD13 -0.07 0.02 0.10 -0.04 0.88 0.89 1a8pA1 LYS 70 H 0.07 0.41 0.16 -0.55 8.42 8.51 1a8pA1 LYS 70 HA 0.14 0.11 0.74 -0.75 4.32 4.55 1a8pA1 LYS 70 HB2 0.12 -0.09 -0.00 -0.04 1.87 1.86 1a8pA1 LYS 70 HB3 0.03 0.06 -0.03 -0.04 1.79 1.81 1a8pA1 LYS 70 HG2 -0.00 0.06 -0.08 -0.04 1.46 1.39 1a8pA1 LYS 70 HG3 0.44 -0.02 -0.48 -0.04 1.46 1.36 1a8pA1 LYS 70 HD2 -0.06 0.05 -0.14 -0.04 1.69 1.51 1a8pA1 LYS 70 HD3 -0.30 0.04 -0.15 -0.04 1.68 1.23 1a8pA1 LYS 70 HE2 0.39 -0.09 -0.56 -0.04 2.99 2.69 1a8pA1 LYS 70 HE3 0.16 -0.17 -0.69 -0.04 2.99 2.24 1a8pA1 VAL 71 H 0.03 0.11 -0.06 -0.55 8.24 7.76 1a8pA1 VAL 71 HA -0.02 0.10 0.86 -0.75 4.13 4.31 1a8pA1 VAL 71 HB -0.01 0.07 0.09 -0.04 2.12 2.23 1a8pA1 VAL 71 HG13 -0.04 -0.03 0.06 -0.04 0.97 0.92 1a8pA1 VAL 71 HG23 -0.07 -0.01 -0.05 -0.04 0.95 0.78 1a8pA1 GLN 72 H -0.02 0.10 0.12 -0.55 8.47 8.13 1a8pA1 GLN 72 HA -0.01 0.08 0.32 -0.75 4.36 4.00 1a8pA1 GLN 72 HB2 -0.01 0.00 0.16 -0.04 2.15 2.26 1a8pA1 GLN 72 HB3 -0.01 -0.10 0.14 -0.04 2.02 2.00 1a8pA1 GLN 72 HG2 -0.01 -0.01 0.00 -0.04 2.40 2.35 1a8pA1 GLN 72 HG3 -0.00 0.02 -0.15 -0.04 2.39 2.21 1a8pA1 GLN 72 HE21 -0.00 0.02 0.01 -0.04 6.97 6.95 1a8pA1 GLN 72 HE22 -0.00 -0.01 0.01 -0.04 7.69 7.64 1a8pA1 ASN 73 H -0.01 0.05 -0.06 -0.55 8.53 7.97 1a8pA1 ASN 73 HA 0.00 0.11 0.68 -0.75 4.76 4.80 1a8pA1 ASN 73 HB2 -0.00 0.02 -0.04 -0.04 2.88 2.82 1a8pA1 ASN 73 HB3 -0.00 0.01 0.04 -0.04 2.79 2.79 1a8pA1 ASN 73 HD21 -0.01 -0.03 -0.00 -0.04 7.03 6.95 1a8pA1 ASN 73 HD22 -0.00 0.04 -0.14 -0.04 7.74 7.59 1a8pA1 GLY 74 H 0.01 0.16 0.02 -0.55 8.43 8.07 1a8pA1 GLY 74 HA2 0.01 0.07 0.54 -0.51 4.01 4.12 1a8pA1 GLY 74 HA3 0.01 -0.11 0.18 -0.51 4.01 3.59 1a8pA1 PRO 75 HA 0.01 0.00 0.35 -0.51 4.44 4.30 1a8pA1 PRO 75 HB2 0.01 0.09 0.07 -0.04 2.28 2.40 1a8pA1 PRO 75 HB3 0.01 0.06 0.10 -0.04 2.02 2.14 1a8pA1 PRO 75 HG2 0.01 0.03 0.01 -0.04 2.03 2.05 1a8pA1 PRO 75 HG3 0.01 0.09 0.06 -0.04 2.03 2.16 1a8pA1 PRO 75 HD2 0.01 0.13 0.36 -0.04 3.68 4.15 1a8pA1 PRO 75 HD3 0.01 0.11 0.10 -0.04 3.65 3.82 1a8pA1 LEU 76 H 0.03 0.21 -0.11 -0.55 8.37 7.95 1a8pA1 LEU 76 HA 0.02 0.27 0.80 -0.75 4.35 4.68 1a8pA1 LEU 76 HB2 0.04 0.09 0.00 -0.04 1.64 1.73 1a8pA1 LEU 76 HB3 0.07 -0.05 0.10 -0.04 1.64 1.73 1a8pA1 LEU 76 HG 0.05 -0.07 -0.30 -0.04 1.64 1.27 1a8pA1 LEU 76 HD13 -0.00 0.05 0.07 -0.04 0.93 1.00 1a8pA1 LEU 76 HD23 0.10 0.02 -0.08 -0.04 0.89 0.89 1a8pA1 THR 77 H 0.06 0.18 0.10 -0.55 8.28 8.07 1a8pA1 THR 77 HA 0.10 0.08 0.45 -0.75 4.39 4.27 1a8pA1 THR 77 HB 0.14 0.12 0.19 -0.04 4.32 4.73 1a8pA1 THR 77 HG23 0.17 0.00 0.05 -0.04 1.22 1.39 1a8pA1 SER 78 H 0.01 -0.08 -0.52 -0.55 8.46 7.32 1a8pA1 SER 78 HA -0.04 0.21 0.34 -0.75 4.49 4.25 1a8pA1 SER 78 HB2 0.02 0.09 0.05 -0.04 3.95 4.06 1a8pA1 SER 78 HB3 0.00 0.10 -0.10 -0.04 3.93 3.89 1a8pA1 ARG 79 H 0.00 0.23 -0.42 -0.55 8.46 7.72 1a8pA1 ARG 79 HA 0.13 0.18 0.70 -0.75 4.34 4.58 1a8pA1 ARG 79 HB2 0.01 0.09 0.14 -0.04 1.90 2.10 1a8pA1 ARG 79 HB3 0.03 -0.02 0.00 -0.04 1.80 1.78 1a8pA1 ARG 79 HG2 0.04 -0.01 -0.05 -0.04 1.67 1.62 1a8pA1 ARG 79 HG3 0.03 -0.07 -0.04 -0.04 1.67 1.55 1a8pA1 ARG 79 HD2 0.01 -0.01 0.06 -0.04 3.22 3.24 1a8pA1 ARG 79 HD3 0.01 -0.03 0.01 -0.04 3.22 3.16 1a8pA1 LEU 80 H -0.00 0.66 0.21 -0.55 8.37 8.70 1a8pA1 LEU 80 HA -0.05 0.05 0.30 -0.75 4.35 3.89 1a8pA1 LEU 80 HB2 0.03 0.06 -0.05 -0.04 1.64 1.63 1a8pA1 LEU 80 HB3 0.17 -0.01 -0.01 -0.04 1.64 1.76 1a8pA1 LEU 80 HG 0.08 0.02 -0.11 -0.04 1.64 1.58 1a8pA1 LEU 80 HD13 -0.19 -0.00 -0.08 -0.04 0.93 0.61 1a8pA1 LEU 80 HD23 0.04 -0.01 -0.13 -0.04 0.89 0.76 1a8pA1 GLN 81 H -0.20 0.35 -0.50 -0.55 8.47 7.58 1a8pA1 GLN 81 HA -1.08 0.01 0.26 -0.75 4.36 2.80 1a8pA1 GLN 81 HB2 -0.45 -0.05 -0.03 -0.04 2.15 1.58 1a8pA1 GLN 81 HB3 -0.32 0.02 0.02 -0.04 2.02 1.70 1a8pA1 GLN 81 HG2 -0.46 0.07 -0.31 -0.04 2.40 1.65 1a8pA1 GLN 81 HG3 -1.32 0.00 -0.29 -0.04 2.39 0.74 1a8pA1 GLN 81 HE21 -0.07 -0.09 -0.01 -0.04 6.97 6.75 1a8pA1 GLN 81 HE22 -0.28 0.16 0.03 -0.04 7.69 7.57 1a8pA1 HIS 82 H -0.28 0.45 -0.50 -0.55 8.41 7.53 1a8pA1 HIS 82 HA -0.10 0.12 0.63 -0.75 4.63 4.54 1a8pA1 HIS 82 HB2 -0.06 0.09 0.02 -0.04 3.26 3.27 1a8pA1 HIS 82 HB3 -0.06 -0.07 0.12 -0.04 3.20 3.14 1a8pA1 HIS 82 HD2 -0.05 -0.02 0.13 -0.04 6.97 6.98 1a8pA1 HIS 82 HE1 -0.07 -0.05 -0.05 -0.04 7.75 7.54 1a8pA1 LEU 83 H -0.11 0.41 -0.43 -0.55 8.37 7.70 1a8pA1 LEU 83 HA -0.06 -0.06 0.35 -0.75 4.35 3.83 1a8pA1 LEU 83 HB2 -0.15 0.38 0.13 -0.04 1.64 1.96 1a8pA1 LEU 83 HB3 -0.12 -0.08 -0.11 -0.04 1.64 1.29 1a8pA1 LEU 83 HG -0.19 0.01 -0.09 -0.04 1.64 1.33 1a8pA1 LEU 83 HD13 -0.15 -0.01 -0.06 -0.04 0.93 0.67 1a8pA1 LEU 83 HD23 -0.89 -0.02 -0.13 -0.04 0.89 -0.19 1a8pA1 LYS 84 H -0.03 0.11 0.20 -0.55 8.42 8.14 1a8pA1 LYS 84 HA 0.01 0.16 0.81 -0.75 4.32 4.55 1a8pA1 LYS 84 HB2 -0.01 -0.05 0.02 -0.04 1.87 1.79 1a8pA1 LYS 84 HB3 0.00 0.01 0.06 -0.04 1.79 1.82 1a8pA1 LYS 84 HG2 0.00 -0.03 -0.05 -0.04 1.46 1.34 1a8pA1 LYS 84 HG3 0.01 0.32 -0.28 -0.04 1.46 1.47 1a8pA1 LYS 84 HD2 -0.01 -0.04 -0.01 -0.04 1.69 1.59 1a8pA1 LYS 84 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.60 1a8pA1 LYS 84 HE2 -0.01 0.10 0.01 -0.04 2.99 3.05 1a8pA1 LYS 84 HE3 -0.01 -0.05 -0.01 -0.04 2.99 2.88 1a8pA1 GLU 85 H 0.02 0.13 0.09 -0.55 8.60 8.28 1a8pA1 GLU 85 HA 0.03 0.07 0.28 -0.75 4.29 3.91 1a8pA1 GLU 85 HB2 0.02 -0.06 0.03 -0.04 2.09 2.05 1a8pA1 GLU 85 HB3 0.01 -0.03 0.14 -0.04 1.99 2.07 1a8pA1 GLU 85 HG2 0.02 0.01 -0.14 -0.04 2.34 2.19 1a8pA1 GLU 85 HG3 0.02 0.12 -0.09 -0.04 2.34 2.35 1a8pA1 GLY 86 H 0.02 0.61 0.35 -0.55 8.43 8.87 1a8pA1 GLY 86 HA2 0.01 -0.01 0.37 -0.51 4.01 3.87 1a8pA1 GLY 86 HA3 0.01 0.15 0.75 -0.51 4.01 4.41 1a8pA1 ASP 87 H -0.00 0.46 -0.19 -0.55 8.40 8.12 1a8pA1 ASP 87 HA -0.01 0.04 0.47 -0.75 4.63 4.38 1a8pA1 ASP 87 HB2 -0.04 0.11 0.16 -0.04 2.71 2.90 1a8pA1 ASP 87 HB3 -0.04 0.06 0.04 -0.04 2.70 2.72 1a8pA1 GLU 88 H -0.01 0.09 0.23 -0.55 8.60 8.36 1a8pA1 GLU 88 HA 0.01 0.28 1.09 -0.75 4.29 4.91 1a8pA1 GLU 88 HB2 -0.00 -0.08 0.13 -0.04 2.09 2.10 1a8pA1 GLU 88 HB3 0.00 0.02 0.02 -0.04 1.99 1.98 1a8pA1 GLU 88 HG2 0.01 0.07 -0.08 -0.04 2.34 2.30 1a8pA1 GLU 88 HG3 0.01 0.05 -0.08 -0.04 2.34 2.28 1a8pA1 LEU 89 H 0.01 0.73 0.36 -0.55 8.37 8.93 1a8pA1 LEU 89 HA -0.03 0.16 0.91 -0.75 4.35 4.63 1a8pA1 LEU 89 HB2 -0.04 -0.00 -0.32 -0.04 1.64 1.23 1a8pA1 LEU 89 HB3 0.03 -0.06 -0.10 -0.04 1.64 1.47 1a8pA1 LEU 89 HG -0.07 0.10 0.01 -0.04 1.64 1.64 1a8pA1 LEU 89 HD13 -0.16 -0.01 -0.11 -0.04 0.93 0.60 1a8pA1 LEU 89 HD23 0.03 -0.02 -0.21 -0.04 0.89 0.65 1a8pA1 MET 90 H -0.03 0.63 0.34 -0.55 8.47 8.87 1a8pA1 MET 90 HA 0.01 0.37 0.98 -0.75 4.52 5.13 1a8pA1 MET 90 HB2 -0.01 -0.05 -0.04 -0.04 2.15 2.01 1a8pA1 MET 90 HB3 0.00 0.02 -0.10 -0.04 2.03 1.91 1a8pA1 MET 90 HG2 0.00 0.10 -0.14 -0.04 2.63 2.55 1a8pA1 MET 90 HG3 -0.01 -0.07 -0.13 -0.04 2.56 2.31 1a8pA1 MET 90 HE3 -0.00 -0.03 -0.22 -0.04 2.10 1.81 1a8pA1 VAL 91 H 0.02 0.62 0.28 -0.55 8.24 8.61 1a8pA1 VAL 91 HA -0.00 0.27 1.00 -0.75 4.13 4.64 1a8pA1 VAL 91 HB 0.05 -0.04 0.04 -0.04 2.12 2.13 1a8pA1 VAL 91 HG13 0.08 0.06 -0.05 -0.04 0.97 1.01 1a8pA1 VAL 91 HG23 0.06 -0.01 -0.29 -0.04 0.95 0.68 1a8pA1 SER 92 H 0.02 0.47 0.28 -0.55 8.46 8.68 1a8pA1 SER 92 HA 0.02 0.13 0.64 -0.75 4.49 4.53 1a8pA1 SER 92 HB2 0.01 -0.05 0.19 -0.04 3.95 4.07 1a8pA1 SER 92 HB3 0.02 0.00 0.13 -0.04 3.93 4.04 1a8pA1 ARG 93 H 0.01 0.14 0.23 -0.55 8.46 8.29 1a8pA1 ARG 93 HA 0.02 0.15 0.61 -0.75 4.34 4.37 1a8pA1 ARG 93 HB2 0.01 -0.03 0.15 -0.04 1.90 1.98 1a8pA1 ARG 93 HB3 0.01 0.02 0.02 -0.04 1.80 1.81 1a8pA1 ARG 93 HG2 0.02 -0.03 -0.15 -0.04 1.67 1.47 1a8pA1 ARG 93 HG3 0.01 0.02 -0.01 -0.04 1.67 1.65 1a8pA1 ARG 93 HD2 0.01 0.01 -0.06 -0.04 3.22 3.14 1a8pA1 ARG 93 HD3 0.02 -0.01 -0.10 -0.04 3.22 3.09 1a8pA1 LYS 94 H -0.00 0.01 0.05 -0.55 8.42 7.92 1a8pA1 LYS 94 HA 0.00 0.35 1.14 -0.75 4.32 5.05 1a8pA1 LYS 94 HB2 -0.02 -0.11 0.14 -0.04 1.87 1.84 1a8pA1 LYS 94 HB3 -0.02 0.13 0.04 -0.04 1.79 1.89 1a8pA1 LYS 94 HG2 0.00 0.14 -0.02 -0.04 1.46 1.54 1a8pA1 LYS 94 HG3 0.00 -0.12 -0.24 -0.04 1.46 1.06 1a8pA1 LYS 94 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.63 1a8pA1 LYS 94 HD3 -0.01 -0.06 0.00 -0.04 1.68 1.58 1a8pA1 LYS 94 HE2 -0.01 0.04 0.01 -0.04 2.99 2.99 1a8pA1 LYS 94 HE3 -0.00 0.05 0.02 -0.04 2.99 3.01 1a8pA1 PRO 95 HA -0.15 0.15 0.60 -0.51 4.44 4.53 1a8pA1 PRO 95 HB2 0.01 -0.06 0.03 -0.04 2.28 2.23 1a8pA1 PRO 95 HB3 -0.06 -0.01 -0.01 -0.04 2.02 1.91 1a8pA1 PRO 95 HG2 0.12 0.19 -0.00 -0.04 2.03 2.30 1a8pA1 PRO 95 HG3 -0.01 -0.03 -0.12 -0.04 2.03 1.82 1a8pA1 PRO 95 HD2 0.02 0.12 0.30 -0.04 3.68 4.08 1a8pA1 PRO 95 HD3 0.02 0.26 0.23 -0.04 3.65 4.12 1a8pA1 THR 96 H -0.47 0.55 0.41 -0.55 8.28 8.23 1a8pA1 THR 96 HA -0.16 0.15 0.58 -0.75 4.39 4.21 1a8pA1 THR 96 HB -0.19 0.17 -0.18 -0.04 4.32 4.08 1a8pA1 THR 96 HG23 -0.67 -0.01 -0.11 -0.04 1.22 0.39 1a8pA1 GLY 97 H -0.09 0.16 0.14 -0.55 8.43 8.09 1a8pA1 GLY 97 HA2 0.33 -0.01 0.39 -0.51 4.01 4.22 1a8pA1 GLY 97 HA3 0.14 0.18 0.97 -0.51 4.01 4.78 1a8pA1 THR 98 H 0.15 0.13 0.17 -0.55 8.28 8.17 1a8pA1 THR 98 HA 0.05 0.20 0.75 -0.75 4.39 4.63 1a8pA1 THR 98 HB 0.04 0.04 0.15 -0.04 4.32 4.51 1a8pA1 THR 98 HG23 0.05 -0.02 0.02 -0.04 1.22 1.23 1a8pA1 LEU 99 H 0.09 0.06 -0.15 -0.55 8.37 7.83 1a8pA1 LEU 99 HA 0.09 0.17 0.59 -0.75 4.35 4.45 1a8pA1 LEU 99 HB2 0.05 0.01 0.10 -0.04 1.64 1.76 1a8pA1 LEU 99 HB3 0.06 0.04 0.14 -0.04 1.64 1.84 1a8pA1 LEU 99 HG 0.16 0.01 -0.15 -0.04 1.64 1.63 1a8pA1 LEU 99 HD13 0.09 0.02 -0.38 -0.04 0.93 0.62 1a8pA1 LEU 99 HD23 -0.11 -0.00 -0.12 -0.04 0.89 0.62 1a8pA1 VAL 100 H 0.07 0.45 -0.09 -0.55 8.24 8.12 1a8pA1 VAL 100 HA 0.07 0.31 0.83 -0.75 4.13 4.58 1a8pA1 VAL 100 HB 0.04 -0.11 -0.07 -0.04 2.12 1.94 1a8pA1 VAL 100 HG13 0.05 0.02 -0.40 -0.04 0.97 0.59 1a8pA1 VAL 100 HG23 0.04 -0.01 -0.13 -0.04 0.95 0.80 1a8pA1 THR 101 H 0.06 0.21 0.07 -0.55 8.28 8.08 1a8pA1 THR 101 HA 0.10 0.13 0.28 -0.75 4.39 4.15 1a8pA1 THR 101 HB 0.11 0.11 0.00 -0.04 4.32 4.50 1a8pA1 THR 101 HG23 0.10 0.01 -0.03 -0.04 1.22 1.26 1a8pA1 SER 102 H 0.04 -0.01 -0.43 -0.55 8.46 7.51 1a8pA1 SER 102 HA 0.02 0.17 0.37 -0.75 4.49 4.30 1a8pA1 SER 102 HB2 0.01 0.06 -0.00 -0.04 3.95 3.98 1a8pA1 SER 102 HB3 0.01 -0.02 0.02 -0.04 3.93 3.89 1a8pA1 ASP 103 H 0.04 0.30 -0.33 -0.55 8.40 7.87 1a8pA1 ASP 103 HA 0.02 0.16 0.51 -0.75 4.63 4.57 1a8pA1 ASP 103 HB2 0.03 0.09 0.07 -0.04 2.71 2.87 1a8pA1 ASP 103 HB3 0.02 0.07 0.12 -0.04 2.70 2.87 1a8pA1 LEU 104 H 0.06 0.35 -0.67 -0.55 8.37 7.56 1a8pA1 LEU 104 HA 0.08 0.16 0.78 -0.75 4.35 4.62 1a8pA1 LEU 104 HB2 0.12 -0.02 0.04 -0.04 1.64 1.74 1a8pA1 LEU 104 HB3 0.19 0.07 -0.06 -0.04 1.64 1.80 1a8pA1 LEU 104 HG 0.16 0.10 -0.06 -0.04 1.64 1.80 1a8pA1 LEU 104 HD13 0.09 0.03 -0.18 -0.04 0.93 0.83 1a8pA1 LEU 104 HD23 0.14 -0.05 -0.17 -0.04 0.89 0.77 1a8pA1 LEU 105 H 0.06 0.44 0.17 -0.55 8.37 8.49 1a8pA1 LEU 105 HA 0.02 0.02 0.49 -0.75 4.35 4.13 1a8pA1 LEU 105 HB2 0.05 0.03 -0.03 -0.04 1.64 1.65 1a8pA1 LEU 105 HB3 0.02 0.04 0.01 -0.04 1.64 1.67 1a8pA1 LEU 105 HG 0.02 -0.05 -0.22 -0.04 1.64 1.35 1a8pA1 LEU 105 HD13 0.02 -0.01 -0.16 -0.04 0.93 0.75 1a8pA1 LEU 105 HD23 0.01 0.00 -0.05 -0.04 0.89 0.81 1a8pA1 PRO 106 HA -0.07 0.04 0.37 -0.51 4.44 4.27 1a8pA1 PRO 106 HB2 -0.05 0.04 0.03 -0.04 2.28 2.26 1a8pA1 PRO 106 HB3 -0.07 -0.00 0.13 -0.04 2.02 2.04 1a8pA1 PRO 106 HG2 -0.01 0.03 0.08 -0.04 2.03 2.09 1a8pA1 PRO 106 HG3 -0.02 -0.02 0.09 -0.04 2.03 2.03 1a8pA1 PRO 106 HD2 0.00 0.02 0.21 -0.04 3.68 3.88 1a8pA1 PRO 106 HD3 -0.01 0.12 0.20 -0.04 3.65 3.92 1a8pA1 GLY 107 H -0.11 0.28 0.20 -0.55 8.43 8.26 1a8pA1 GLY 107 HA2 0.02 0.13 0.43 -0.51 4.01 4.08 1a8pA1 GLY 107 HA3 0.15 0.04 0.27 -0.51 4.01 3.96 1a8pA1 LYS 108 H 0.00 0.49 0.38 -0.55 8.42 8.74 1a8pA1 LYS 108 HA 0.05 0.28 1.23 -0.75 4.32 5.12 1a8pA1 LYS 108 HB2 -0.19 -0.06 0.18 -0.04 1.87 1.76 1a8pA1 LYS 108 HB3 -0.11 0.04 0.02 -0.04 1.79 1.70 1a8pA1 LYS 108 HG2 -0.20 -0.01 0.20 -0.04 1.46 1.41 1a8pA1 LYS 108 HG3 -0.85 0.05 0.05 -0.04 1.46 0.66 1a8pA1 LYS 108 HD2 -0.18 -0.04 0.02 -0.04 1.69 1.45 1a8pA1 LYS 108 HD3 -0.26 0.00 0.01 -0.04 1.68 1.39 1a8pA1 LYS 108 HE2 -0.09 0.03 0.01 -0.04 2.99 2.90 1a8pA1 LYS 108 HE3 -0.08 0.00 -0.00 -0.04 2.99 2.87 1a8pA1 HIS 109 H 0.08 0.39 0.40 -0.55 8.41 8.73 1a8pA1 HIS 109 HA 0.01 0.32 1.03 -0.75 4.63 5.24 1a8pA1 HIS 109 HB2 0.14 -0.07 0.12 -0.04 3.26 3.41 1a8pA1 HIS 109 HB3 -0.04 -0.00 -0.01 -0.04 3.20 3.11 1a8pA1 HIS 109 HD2 0.02 0.06 0.01 -0.04 6.97 7.02 1a8pA1 HIS 109 HE1 0.00 -0.01 -0.03 -0.04 7.75 7.67 1a8pA1 LEU 110 H -0.23 0.58 0.28 -0.55 8.37 8.45 1a8pA1 LEU 110 HA -0.35 0.26 0.91 -0.75 4.35 4.42 1a8pA1 LEU 110 HB2 -1.83 0.05 -0.07 -0.04 1.64 -0.26 1a8pA1 LEU 110 HB3 -0.55 -0.07 0.13 -0.04 1.64 1.10 1a8pA1 LEU 110 HG -1.18 0.04 -0.15 -0.04 1.64 0.30 1a8pA1 LEU 110 HD13 -0.26 -0.03 -0.18 -0.04 0.93 0.42 1a8pA1 LEU 110 HD23 -0.22 0.01 -0.33 -0.04 0.89 0.31 1a8pA1 TYR 111 H 0.12 0.72 0.36 -0.55 8.29 8.95 1a8pA1 TYR 111 HA -0.13 0.18 0.89 -0.75 4.56 4.74 1a8pA1 TYR 111 HB2 -0.08 0.03 0.19 -0.04 3.06 3.15 1a8pA1 TYR 111 HB3 -0.08 -0.07 -0.01 -0.04 2.98 2.77 1a8pA1 TYR 111 HD2 -0.05 0.04 -0.11 -0.04 7.15 6.99 1a8pA1 TYR 111 HE2 0.00 -0.00 -0.13 -0.04 6.85 6.68 1a8pA1 MET 112 H -0.20 0.88 0.36 -0.55 8.47 8.96 1a8pA1 MET 112 HA -0.51 0.15 0.95 -0.75 4.52 4.36 1a8pA1 MET 112 HB2 -0.49 -0.06 0.28 -0.04 2.15 1.84 1a8pA1 MET 112 HB3 -1.89 -0.04 0.02 -0.04 2.03 0.07 1a8pA1 MET 112 HG2 -0.49 -0.00 -0.17 -0.04 2.63 1.92 1a8pA1 MET 112 HG3 -0.34 0.10 -0.26 -0.04 2.56 2.02 1a8pA1 MET 112 HE3 -0.05 -0.00 -0.18 -0.04 2.10 1.83 1a8pA1 LEU 113 H -0.05 0.69 0.26 -0.55 8.37 8.72 1a8pA1 LEU 113 HA 0.05 0.13 0.93 -0.75 4.35 4.70 1a8pA1 LEU 113 HB2 0.08 -0.11 0.12 -0.04 1.64 1.70 1a8pA1 LEU 113 HB3 0.06 -0.08 -0.00 -0.04 1.64 1.58 1a8pA1 LEU 113 HG 0.03 0.12 -0.05 -0.04 1.64 1.69 1a8pA1 LEU 113 HD13 -0.01 -0.02 -0.10 -0.04 0.93 0.76 1a8pA1 LEU 113 HD23 0.07 -0.02 -0.26 -0.04 0.89 0.64 1a8pA1 SER 114 H 0.17 0.52 0.33 -0.55 8.46 8.93 1a8pA1 SER 114 HA 0.24 0.35 1.02 -0.75 4.49 5.34 1a8pA1 SER 114 HB2 0.27 -0.15 -0.40 -0.04 3.95 3.63 1a8pA1 SER 114 HB3 0.64 0.07 -0.33 -0.04 3.93 4.27 1a8pA1 THR 115 H 0.17 0.38 0.35 -0.55 8.28 8.63 1a8pA1 THR 115 HA 0.12 0.37 1.03 -0.75 4.39 5.16 1a8pA1 THR 115 HB 0.07 0.01 0.10 -0.04 4.32 4.45 1a8pA1 THR 115 HG23 0.05 -0.00 -0.10 -0.04 1.22 1.13 1a8pA1 GLY 116 H 0.04 0.50 0.30 -0.55 8.43 8.72 1a8pA1 GLY 116 HA2 0.12 0.08 0.43 -0.51 4.01 4.13 1a8pA1 GLY 116 HA3 0.10 -0.06 0.46 -0.51 4.01 4.01 1a8pA1 THR 117 H 0.03 0.12 0.24 -0.55 8.28 8.11 1a8pA1 THR 117 HA -0.11 0.14 0.46 -0.75 4.39 4.12 1a8pA1 THR 117 HB -0.33 0.12 0.17 -0.04 4.32 4.25 1a8pA1 THR 117 HG23 -0.48 -0.02 -0.04 -0.04 1.22 0.64 1a8pA1 GLY 118 H 0.12 0.50 -0.24 -0.55 8.43 8.27 1a8pA1 GLY 118 HA2 -0.03 0.05 0.36 -0.51 4.01 3.87 1a8pA1 GLY 118 HA3 0.06 0.11 0.23 -0.51 4.01 3.90 1a8pA1 LEU 119 H 0.16 0.18 -0.76 -0.55 8.37 7.41 1a8pA1 LEU 119 HA 0.14 0.10 0.35 -0.75 4.35 4.18 1a8pA1 LEU 119 HB2 -0.29 0.10 -0.04 -0.04 1.64 1.37 1a8pA1 LEU 119 HB3 0.04 -0.01 -0.14 -0.04 1.64 1.49 1a8pA1 LEU 119 HG -1.01 -0.01 -0.11 -0.04 1.64 0.47 1a8pA1 LEU 119 HD13 -0.35 0.01 -0.16 -0.04 0.93 0.39 1a8pA1 LEU 119 HD23 -0.09 0.00 -0.13 -0.04 0.89 0.63 1a8pA1 ALA 120 H 0.16 0.45 -0.20 -0.55 8.40 8.27 1a8pA1 ALA 120 HA 0.07 -0.02 0.30 -0.75 4.34 3.94 1a8pA1 ALA 120 HB3 0.12 0.02 0.10 -0.04 1.41 1.61 1a8pA1 PRO 121 HA -0.08 0.19 0.37 -0.51 4.44 4.41 1a8pA1 PRO 121 HB2 -0.24 0.07 0.01 -0.04 2.28 2.08 1a8pA1 PRO 121 HB3 -0.12 0.04 0.05 -0.04 2.02 1.95 1a8pA1 PRO 121 HG2 -1.06 0.06 -0.07 -0.04 2.03 0.92 1a8pA1 PRO 121 HG3 -0.42 0.01 -0.01 -0.04 2.03 1.56 1a8pA1 PRO 121 HD2 -0.22 0.12 -0.37 -0.04 3.68 3.17 1a8pA1 PRO 121 HD3 -0.14 0.04 0.04 -0.04 3.65 3.55 1a8pA1 PHE 122 H -0.29 0.30 -0.48 -0.55 8.34 7.31 1a8pA1 PHE 122 HA -0.02 0.03 0.42 -0.75 4.62 4.29 1a8pA1 PHE 122 HB2 -0.04 0.15 0.02 -0.04 3.15 3.24 1a8pA1 PHE 122 HB3 -0.03 -0.02 -0.01 -0.04 3.06 2.96 1a8pA1 PHE 122 HD2 0.00 -0.02 -0.15 -0.04 7.28 7.07 1a8pA1 PHE 122 HE2 0.03 0.02 -0.29 -0.04 7.38 7.11 1a8pA1 PHE 122 HZ 0.04 -0.06 -0.45 -0.04 7.32 6.80 1a8pA1 MET 123 H -0.06 0.45 -0.29 -0.55 8.47 8.02 1a8pA1 MET 123 HA -0.09 0.02 0.33 -0.75 4.52 4.03 1a8pA1 MET 123 HB2 -0.24 0.17 0.10 -0.04 2.15 2.14 1a8pA1 MET 123 HB3 -0.40 0.04 -0.01 -0.04 2.03 1.61 1a8pA1 MET 123 HG2 -0.30 0.14 -0.15 -0.04 2.63 2.28 1a8pA1 MET 123 HG3 -0.93 -0.10 -0.10 -0.04 2.56 1.39 1a8pA1 MET 123 HE3 -0.72 -0.01 -0.06 -0.04 2.10 1.27 1a8pA1 SER 124 H -0.03 0.31 -0.40 -0.55 8.46 7.80 1a8pA1 SER 124 HA -0.03 0.08 0.25 -0.75 4.49 4.04 1a8pA1 SER 124 HB2 0.05 -0.06 -0.25 -0.04 3.95 3.65 1a8pA1 SER 124 HB3 -0.01 0.10 -0.28 -0.04 3.93 3.70 1a8pA1 LEU 125 H 0.05 0.26 -0.26 -0.55 8.37 7.88 1a8pA1 LEU 125 HA 0.01 0.00 0.47 -0.75 4.35 4.08 1a8pA1 LEU 125 HB2 0.16 0.06 0.10 -0.04 1.64 1.92 1a8pA1 LEU 125 HB3 0.06 0.06 -0.14 -0.04 1.64 1.58 1a8pA1 LEU 125 HG 0.07 -0.00 -0.10 -0.04 1.64 1.57 1a8pA1 LEU 125 HD13 0.04 -0.05 -0.06 -0.04 0.93 0.82 1a8pA1 LEU 125 HD23 0.22 0.01 -0.17 -0.04 0.89 0.91 1a8pA1 ILE 126 H 0.03 0.52 -0.20 -0.55 8.25 8.05 1a8pA1 ILE 126 HA -0.08 0.12 0.47 -0.75 4.18 3.94 1a8pA1 ILE 126 HB 0.14 0.00 0.03 -0.04 1.89 2.02 1a8pA1 ILE 126 HG12 0.05 0.17 0.05 -0.04 1.49 1.71 1a8pA1 ILE 126 HG13 0.13 0.04 -0.28 -0.04 1.21 1.07 1a8pA1 ILE 126 HG23 0.01 0.02 -0.08 -0.04 0.93 0.85 1a8pA1 ILE 126 HD13 0.06 -0.03 -0.11 -0.04 0.88 0.77 1a8pA1 GLN 127 H 0.02 0.18 -0.81 -0.55 8.47 7.31 1a8pA1 GLN 127 HA -0.13 0.17 0.69 -0.75 4.36 4.33 1a8pA1 GLN 127 HB2 0.07 0.06 0.01 -0.04 2.15 2.25 1a8pA1 GLN 127 HB3 0.26 -0.09 0.13 -0.04 2.02 2.28 1a8pA1 GLN 127 HG2 0.40 -0.01 -0.13 -0.04 2.40 2.62 1a8pA1 GLN 127 HG3 0.20 0.10 -0.19 -0.04 2.39 2.46 1a8pA1 GLN 127 HE21 -0.02 -0.11 -0.02 -0.04 6.97 6.77 1a8pA1 GLN 127 HE22 0.04 0.49 0.05 -0.04 7.69 8.22 1a8pA1 ASP 128 H -0.08 0.36 -0.45 -0.55 8.40 7.69 1a8pA1 ASP 128 HA 0.07 0.13 0.80 -0.75 4.63 4.88 1a8pA1 ASP 128 HB2 -0.02 0.12 0.15 -0.04 2.71 2.93 1a8pA1 ASP 128 HB3 -0.07 0.18 0.27 -0.04 2.70 3.04 1a8pA1 PRO 129 HA 0.12 0.11 0.31 -0.51 4.44 4.47 1a8pA1 PRO 129 HB2 -0.04 0.01 0.01 -0.04 2.28 2.21 1a8pA1 PRO 129 HB3 0.01 0.08 0.08 -0.04 2.02 2.15 1a8pA1 PRO 129 HG2 -0.16 0.03 0.04 -0.04 2.03 1.90 1a8pA1 PRO 129 HG3 -0.22 0.06 -0.04 -0.04 2.03 1.78 1a8pA1 PRO 129 HD2 -0.04 0.03 0.20 -0.04 3.68 3.84 1a8pA1 PRO 129 HD3 -0.03 0.44 0.26 -0.04 3.65 4.29 1a8pA1 GLU 130 H -0.02 0.04 -0.50 -0.55 8.60 7.58 1a8pA1 GLU 130 HA -0.01 0.14 0.46 -0.75 4.29 4.12 1a8pA1 GLU 130 HB2 -0.02 0.00 0.04 -0.04 2.09 2.07 1a8pA1 GLU 130 HB3 -0.02 -0.02 0.02 -0.04 1.99 1.93 1a8pA1 GLU 130 HG2 -0.03 0.03 -0.18 -0.04 2.34 2.12 1a8pA1 GLU 130 HG3 -0.03 0.03 0.00 -0.04 2.34 2.30 1a8pA1 VAL 131 H -0.09 0.33 -0.07 -0.55 8.24 7.86 1a8pA1 VAL 131 HA 0.08 0.06 0.38 -0.75 4.13 3.90 1a8pA1 VAL 131 HB -0.01 -0.01 0.01 -0.04 2.12 2.07 1a8pA1 VAL 131 HG13 -0.05 -0.03 0.06 -0.04 0.97 0.91 1a8pA1 VAL 131 HG23 -0.58 0.06 -0.17 -0.04 0.95 0.22 1a8pA1 TYR 132 H -0.09 0.15 -0.44 -0.55 8.29 7.36 1a8pA1 TYR 132 HA 0.07 0.17 0.40 -0.75 4.56 4.44 1a8pA1 TYR 132 HB2 -0.01 0.06 0.03 -0.04 3.06 3.11 1a8pA1 TYR 132 HB3 0.03 0.01 -0.00 -0.04 2.98 2.97 1a8pA1 TYR 132 HD2 -0.05 0.01 -0.17 -0.04 7.15 6.90 1a8pA1 TYR 132 HE2 -0.10 0.04 -0.23 -0.04 6.85 6.52 1a8pA1 GLU 133 H 0.05 0.12 -0.36 -0.55 8.60 7.86 1a8pA1 GLU 133 HA 0.03 0.07 0.47 -0.75 4.29 4.11 1a8pA1 GLU 133 HB2 -0.01 0.07 0.17 -0.04 2.09 2.28 1a8pA1 GLU 133 HB3 -0.02 -0.06 0.03 -0.04 1.99 1.90 1a8pA1 GLU 133 HG2 0.02 -0.04 0.01 -0.04 2.34 2.29 1a8pA1 GLU 133 HG3 0.05 0.27 0.08 -0.04 2.34 2.71 1a8pA1 ARG 134 H -0.06 0.25 -0.19 -0.55 8.46 7.91 1a8pA1 ARG 134 HA -0.23 0.09 0.67 -0.75 4.34 4.12 1a8pA1 ARG 134 HB2 -0.34 -0.01 0.06 -0.04 1.90 1.57 1a8pA1 ARG 134 HB3 -0.76 -0.02 -0.01 -0.04 1.80 0.97 1a8pA1 ARG 134 HG2 -0.17 -0.02 -0.03 -0.04 1.67 1.40 1a8pA1 ARG 134 HG3 -0.11 0.06 -0.03 -0.04 1.67 1.55 1a8pA1 ARG 134 HD2 -0.07 -0.10 -0.09 -0.04 3.22 2.93 1a8pA1 ARG 134 HD3 -0.06 -0.06 -0.10 -0.04 3.22 2.95 1a8pA1 PHE 135 H 0.04 0.36 -0.17 -0.55 8.34 8.01 1a8pA1 PHE 135 HA -0.02 0.21 0.97 -0.75 4.62 5.03 1a8pA1 PHE 135 HB2 -0.03 0.06 -0.10 -0.04 3.15 3.04 1a8pA1 PHE 135 HB3 0.00 0.04 -0.15 -0.04 3.06 2.91 1a8pA1 PHE 135 HD2 -0.04 0.01 -0.34 -0.04 7.28 6.87 1a8pA1 PHE 135 HE2 -0.01 -0.05 -0.19 -0.04 7.38 7.09 1a8pA1 PHE 135 HZ 0.00 0.04 -0.17 -0.04 7.32 7.15 1a8pA1 GLU 136 H 0.15 0.49 0.38 -0.55 8.60 9.08 1a8pA1 GLU 136 HA 0.09 0.09 0.64 -0.75 4.29 4.36 1a8pA1 GLU 136 HB2 0.09 0.09 0.20 -0.04 2.09 2.43 1a8pA1 GLU 136 HB3 0.09 -0.05 0.07 -0.04 1.99 2.06 1a8pA1 GLU 136 HG2 0.02 0.00 0.04 -0.04 2.34 2.36 1a8pA1 GLU 136 HG3 -0.00 0.01 0.15 -0.04 2.34 2.46 1a8pA1 LYS 137 H 0.22 0.37 0.30 -0.55 8.42 8.75 1a8pA1 LYS 137 HA 0.09 0.32 0.85 -0.75 4.32 4.83 1a8pA1 LYS 137 HB2 0.25 -0.11 0.10 -0.04 1.87 2.06 1a8pA1 LYS 137 HB3 -0.05 -0.04 -0.04 -0.04 1.79 1.62 1a8pA1 LYS 137 HG2 0.12 -0.00 -0.23 -0.04 1.46 1.30 1a8pA1 LYS 137 HG3 -0.01 -0.07 -0.04 -0.04 1.46 1.30 1a8pA1 LYS 137 HD2 -0.00 -0.05 0.02 -0.04 1.69 1.61 1a8pA1 LYS 137 HD3 0.06 0.18 0.29 -0.04 1.68 2.17 1a8pA1 LYS 137 HE2 0.00 -0.07 -0.01 -0.04 2.99 2.86 1a8pA1 LYS 137 HE3 0.02 0.07 0.01 -0.04 2.99 3.05 1a8pA1 VAL 138 H 0.03 0.90 0.26 -0.55 8.24 8.88 1a8pA1 VAL 138 HA -0.19 0.14 0.95 -0.75 4.13 4.27 1a8pA1 VAL 138 HB 0.03 -0.01 -0.00 -0.04 2.12 2.10 1a8pA1 VAL 138 HG13 -0.17 -0.02 -0.19 -0.04 0.97 0.54 1a8pA1 VAL 138 HG23 -0.12 0.00 -0.31 -0.04 0.95 0.48 1a8pA1 VAL 139 H -0.33 0.58 0.22 -0.55 8.24 8.16 1a8pA1 VAL 139 HA -0.12 0.30 1.06 -0.75 4.13 4.60 1a8pA1 VAL 139 HB -0.74 -0.12 0.14 -0.04 2.12 1.37 1a8pA1 VAL 139 HG13 -0.16 -0.01 -0.19 -0.04 0.97 0.57 1a8pA1 VAL 139 HG23 -0.53 0.02 -0.16 -0.04 0.95 0.24 1a8pA1 LEU 140 H 0.02 0.73 0.27 -0.55 8.37 8.84 1a8pA1 LEU 140 HA -0.10 0.13 0.92 -0.75 4.35 4.55 1a8pA1 LEU 140 HB2 0.05 0.06 -0.01 -0.04 1.64 1.69 1a8pA1 LEU 140 HB3 0.24 -0.10 0.13 -0.04 1.64 1.87 1a8pA1 LEU 140 HG -0.02 0.02 -0.09 -0.04 1.64 1.50 1a8pA1 LEU 140 HD13 0.07 -0.01 -0.14 -0.04 0.93 0.80 1a8pA1 LEU 140 HD23 0.04 -0.01 -0.17 -0.04 0.89 0.71 1a8pA1 ILE 141 H -0.00 0.72 0.32 -0.55 8.25 8.74 1a8pA1 ILE 141 HA 0.15 0.32 0.91 -0.75 4.18 4.80 1a8pA1 ILE 141 HB 0.08 -0.11 0.22 -0.04 1.89 2.04 1a8pA1 ILE 141 HG12 0.06 0.07 -0.14 -0.04 1.49 1.44 1a8pA1 ILE 141 HG13 0.03 0.02 -0.28 -0.04 1.21 0.94 1a8pA1 ILE 141 HG23 0.15 -0.00 -0.06 -0.04 0.93 0.98 1a8pA1 ILE 141 HD13 0.10 -0.02 -0.12 -0.04 0.88 0.80 1a8pA1 HIS 142 H 0.15 0.38 0.11 -0.55 8.41 8.50 1a8pA1 HIS 142 HA 0.11 0.23 0.96 -0.75 4.63 5.18 1a8pA1 HIS 142 HB2 0.21 0.06 -0.16 -0.04 3.26 3.33 1a8pA1 HIS 142 HB3 0.13 -0.05 0.12 -0.04 3.20 3.36 1a8pA1 HIS 142 HD2 0.13 -0.03 -0.28 -0.04 6.97 6.75 1a8pA1 HIS 142 HE1 0.07 0.00 0.05 -0.04 7.75 7.83 1a8pA1 GLY 143 H 0.10 0.83 0.39 -0.55 8.43 9.20 1a8pA1 GLY 143 HA2 -0.10 0.19 0.85 -0.51 4.01 4.43 1a8pA1 GLY 143 HA3 -0.02 -0.12 0.43 -0.51 4.01 3.79 1a8pA1 VAL 144 H -0.19 0.69 0.44 -0.55 8.24 8.63 1a8pA1 VAL 144 HA -0.13 0.01 0.89 -0.75 4.13 4.15 1a8pA1 VAL 144 HB -0.40 0.16 -0.28 -0.04 2.12 1.56 1a8pA1 VAL 144 HG13 -0.24 -0.07 -0.18 -0.04 0.97 0.45 1a8pA1 VAL 144 HG23 -0.18 -0.02 0.01 -0.04 0.95 0.71 1a8pA1 ARG 145 H -0.08 0.14 0.23 -0.55 8.46 8.20 1a8pA1 ARG 145 HA -0.07 0.06 0.98 -0.75 4.34 4.55 1a8pA1 ARG 145 HB2 -0.03 -0.00 0.19 -0.04 1.90 2.01 1a8pA1 ARG 145 HB3 -0.03 0.06 0.01 -0.04 1.80 1.80 1a8pA1 ARG 145 HG2 -0.02 0.02 0.06 -0.04 1.67 1.69 1a8pA1 ARG 145 HG3 -0.02 -0.03 0.01 -0.04 1.67 1.58 1a8pA1 ARG 145 HD2 -0.01 0.03 0.02 -0.04 3.22 3.22 1a8pA1 ARG 145 HD3 -0.01 0.00 0.04 -0.04 3.22 3.21 1a8pA1 GLN 146 H -0.08 0.15 0.17 -0.55 8.47 8.16 1a8pA1 GLN 146 HA -0.06 0.22 0.86 -0.75 4.36 4.62 1a8pA1 GLN 146 HB2 -0.02 -0.06 -0.05 -0.04 2.15 1.98 1a8pA1 GLN 146 HB3 -0.01 0.04 0.04 -0.04 2.02 2.05 1a8pA1 GLN 146 HG2 -0.01 0.14 -0.14 -0.04 2.40 2.34 1a8pA1 GLN 146 HG3 -0.02 -0.17 -0.29 -0.04 2.39 1.87 1a8pA1 GLN 146 HE21 0.01 0.06 -0.03 -0.04 6.97 6.97 1a8pA1 GLN 146 HE22 -0.01 -0.05 -0.03 -0.04 7.69 7.55 1a8pA1 VAL 147 H -0.04 0.23 0.10 -0.55 8.24 7.97 1a8pA1 VAL 147 HA -0.18 0.12 0.23 -0.75 4.13 3.56 1a8pA1 VAL 147 HB 0.04 -0.01 0.09 -0.04 2.12 2.21 1a8pA1 VAL 147 HG13 0.12 0.03 -0.05 -0.04 0.97 1.04 1a8pA1 VAL 147 HG23 0.05 0.02 0.01 -0.04 0.95 0.99 1a8pA1 ASN 148 H 0.02 0.07 -0.17 -0.55 8.53 7.90 1a8pA1 ASN 148 HA 0.07 0.18 0.36 -0.75 4.76 4.63 1a8pA1 ASN 148 HB2 0.10 0.12 0.12 -0.04 2.88 3.17 1a8pA1 ASN 148 HB3 0.06 0.03 0.08 -0.04 2.79 2.92 1a8pA1 ASN 148 HD21 0.04 -0.01 -0.01 -0.04 7.03 7.00 1a8pA1 ASN 148 HD22 0.06 0.09 0.03 -0.04 7.74 7.87 1a8pA1 GLU 149 H -0.01 0.37 -0.62 -0.55 8.60 7.79 1a8pA1 GLU 149 HA 0.07 0.12 0.63 -0.75 4.29 4.37 1a8pA1 GLU 149 HB2 -0.05 0.13 0.11 -0.04 2.09 2.23 1a8pA1 GLU 149 HB3 0.01 -0.03 0.14 -0.04 1.99 2.08 1a8pA1 GLU 149 HG2 0.05 0.04 -0.05 -0.04 2.34 2.34 1a8pA1 GLU 149 HG3 0.02 -0.05 -0.10 -0.04 2.34 2.16 1a8pA1 LEU 150 H -0.01 0.44 -0.24 -0.55 8.37 8.01 1a8pA1 LEU 150 HA 0.06 0.11 0.55 -0.75 4.35 4.33 1a8pA1 LEU 150 HB2 0.03 0.10 0.19 -0.04 1.64 1.93 1a8pA1 LEU 150 HB3 0.12 0.01 0.12 -0.04 1.64 1.84 1a8pA1 LEU 150 HG -0.19 -0.08 -0.04 -0.04 1.64 1.28 1a8pA1 LEU 150 HD13 -0.24 0.01 -0.03 -0.04 0.93 0.63 1a8pA1 LEU 150 HD23 -0.13 0.02 -0.06 -0.04 0.89 0.67 1a8pA1 ALA 151 H -0.11 0.46 -0.16 -0.55 8.40 8.04 1a8pA1 ALA 151 HA -1.01 0.01 0.36 -0.75 4.34 2.95 1a8pA1 ALA 151 HB3 -1.59 0.01 -0.01 -0.04 1.41 -0.22 1a8pA1 TYR 152 H -1.82 0.13 0.11 -0.55 8.29 6.15 1a8pA1 TYR 152 HA -0.17 -0.03 0.30 -0.75 4.56 3.90 1a8pA1 TYR 152 HB2 -0.38 0.30 -0.05 -0.04 3.06 2.89 1a8pA1 TYR 152 HB3 -0.16 -0.03 0.11 -0.04 2.98 2.86 1a8pA1 TYR 152 HD2 -0.60 0.02 -0.20 -0.04 7.15 6.33 1a8pA1 TYR 152 HE2 -0.74 0.00 -0.11 -0.04 6.85 5.96 1a8pA1 GLN 153 H -0.08 0.29 -0.44 -0.55 8.47 7.70 1a8pA1 GLN 153 HA 0.06 0.12 0.25 -0.75 4.36 4.03 1a8pA1 GLN 153 HB2 0.10 -0.04 0.12 -0.04 2.15 2.29 1a8pA1 GLN 153 HB3 0.15 0.00 -0.10 -0.04 2.02 2.03 1a8pA1 GLN 153 HG2 0.20 0.06 0.01 -0.04 2.40 2.63 1a8pA1 GLN 153 HG3 0.15 0.00 0.06 -0.04 2.39 2.56 1a8pA1 GLN 153 HE21 0.31 0.05 -0.05 -0.04 6.97 7.24 1a8pA1 GLN 153 HE22 0.21 -0.05 -0.16 -0.04 7.69 7.65 1a8pA1 GLN 154 H 0.14 0.09 -0.10 -0.55 8.47 8.06 1a8pA1 GLN 154 HA 0.10 0.12 0.49 -0.75 4.36 4.32 1a8pA1 GLN 154 HB2 0.14 0.02 0.09 -0.04 2.15 2.36 1a8pA1 GLN 154 HB3 0.16 -0.00 0.01 -0.04 2.02 2.14 1a8pA1 GLN 154 HG2 0.09 0.04 -0.01 -0.04 2.40 2.48 1a8pA1 GLN 154 HG3 0.09 -0.04 -0.01 -0.04 2.39 2.39 1a8pA1 GLN 154 HE21 0.06 0.06 -0.01 -0.04 6.97 7.03 1a8pA1 GLN 154 HE22 0.06 -0.01 0.01 -0.04 7.69 7.71 1a8pA1 PHE 155 H 0.30 0.02 -0.31 -0.55 8.34 7.79 1a8pA1 PHE 155 HA 0.15 -0.03 0.34 -0.75 4.62 4.33 1a8pA1 PHE 155 HB2 0.21 -0.07 0.05 -0.04 3.15 3.30 1a8pA1 PHE 155 HB3 0.18 0.13 0.11 -0.04 3.06 3.44 1a8pA1 PHE 155 HD2 0.09 0.01 -0.15 -0.04 7.28 7.19 1a8pA1 PHE 155 HE2 0.16 0.04 -0.09 -0.04 7.38 7.45 1a8pA1 PHE 155 HZ 0.17 0.04 -0.07 -0.04 7.32 7.42 1a8pA1 ILE 156 H 0.17 0.63 -0.10 -0.55 8.25 8.40 1a8pA1 ILE 156 HA -0.01 0.04 0.38 -0.75 4.18 3.83 1a8pA1 ILE 156 HB -0.36 0.05 0.07 -0.04 1.89 1.61 1a8pA1 ILE 156 HG12 -0.01 0.01 -0.06 -0.04 1.49 1.39 1a8pA1 ILE 156 HG13 0.14 -0.05 0.00 -0.04 1.21 1.26 1a8pA1 ILE 156 HG23 -0.45 0.01 -0.17 -0.04 0.93 0.27 1a8pA1 ILE 156 HD13 -0.28 -0.02 -0.16 -0.04 0.88 0.39 1a8pA1 THR 157 H -0.02 0.40 -0.14 -0.55 8.28 7.98 1a8pA1 THR 157 HA 0.02 0.13 0.49 -0.75 4.39 4.27 1a8pA1 THR 157 HB 0.08 0.13 0.19 -0.04 4.32 4.68 1a8pA1 THR 157 HG23 0.07 -0.02 -0.14 -0.04 1.22 1.09 1a8pA1 GLU 158 H 0.03 0.70 0.13 -0.55 8.60 8.92 1a8pA1 GLU 158 HA 0.00 0.20 0.86 -0.75 4.29 4.60 1a8pA1 GLU 158 HB2 0.04 -0.06 0.07 -0.04 2.09 2.10 1a8pA1 GLU 158 HB3 0.05 -0.04 0.17 -0.04 1.99 2.13 1a8pA1 GLU 158 HG2 0.03 0.03 -0.28 -0.04 2.34 2.08 1a8pA1 GLU 158 HG3 0.02 0.02 -0.01 -0.04 2.34 2.33 1a8pA1 HIS 159 H 0.04 0.18 0.11 -0.55 8.41 8.19 1a8pA1 HIS 159 HA -0.12 0.03 0.35 -0.75 4.63 4.14 1a8pA1 HIS 159 HB2 -0.08 -0.08 0.06 -0.04 3.26 3.13 1a8pA1 HIS 159 HB3 -0.40 0.06 0.16 -0.04 3.20 2.97 1a8pA1 HIS 159 HD2 -0.08 0.01 -0.02 -0.04 6.97 6.84 1a8pA1 HIS 159 HE1 0.09 -0.01 -0.07 -0.04 7.75 7.72 1a8pA1 LEU 160 H -0.36 0.68 0.00 -0.55 8.37 8.15 1a8pA1 LEU 160 HA -0.50 -0.08 0.41 -0.75 4.35 3.43 1a8pA1 LEU 160 HB2 -0.28 0.12 0.16 -0.04 1.64 1.60 1a8pA1 LEU 160 HB3 -0.10 0.16 0.01 -0.04 1.64 1.67 1a8pA1 LEU 160 HG 0.16 -0.01 -0.04 -0.04 1.64 1.71 1a8pA1 LEU 160 HD13 -0.11 -0.04 -0.05 -0.04 0.93 0.69 1a8pA1 LEU 160 HD23 0.13 0.01 -0.08 -0.04 0.89 0.90 1a8pA1 PRO 161 HA -0.11 0.06 0.54 -0.51 4.44 4.41 1a8pA1 PRO 161 HB2 -0.07 0.06 0.01 -0.04 2.28 2.24 1a8pA1 PRO 161 HB3 -0.05 -0.02 0.11 -0.04 2.02 2.02 1a8pA1 PRO 161 HG2 -0.03 0.27 0.07 -0.04 2.03 2.30 1a8pA1 PRO 161 HG3 -0.04 -0.01 0.02 -0.04 2.03 1.96 1a8pA1 PRO 161 HD2 -0.10 0.16 -0.66 -0.04 3.68 3.03 1a8pA1 PRO 161 HD3 -0.11 0.29 -0.07 -0.04 3.65 3.71 1a8pA1 GLN 162 H -0.20 0.31 -0.57 -0.55 8.47 7.46 1a8pA1 GLN 162 HA -0.13 0.07 0.51 -0.75 4.36 4.06 1a8pA1 GLN 162 HB2 -0.15 0.16 0.08 -0.04 2.15 2.19 1a8pA1 GLN 162 HB3 -0.09 -0.12 0.07 -0.04 2.02 1.84 1a8pA1 GLN 162 HG2 -0.07 0.36 0.05 -0.04 2.40 2.70 1a8pA1 GLN 162 HG3 -0.02 -0.13 -0.05 -0.04 2.39 2.14 1a8pA1 GLN 162 HE21 -0.03 -0.03 -0.02 -0.04 6.97 6.85 1a8pA1 GLN 162 HE22 -0.02 -0.06 -0.02 -0.04 7.69 7.55 1a8pA1 SER 163 H -0.38 0.49 -0.23 -0.55 8.46 7.79 1a8pA1 SER 163 HA -0.37 -0.03 0.42 -0.75 4.49 3.76 1a8pA1 SER 163 HB2 -0.71 0.09 0.13 -0.04 3.95 3.42 1a8pA1 SER 163 HB3 -0.70 0.22 0.08 -0.04 3.93 3.48 1a8pA1 GLU 164 H -0.31 0.12 0.24 -0.55 8.60 8.10 1a8pA1 GLU 164 HA -0.24 0.20 0.59 -0.75 4.29 4.09 1a8pA1 GLU 164 HB2 -0.26 0.06 0.15 -0.04 2.09 2.00 1a8pA1 GLU 164 HB3 -0.57 -0.04 0.12 -0.04 1.99 1.46 1a8pA1 GLU 164 HG2 -0.44 0.01 0.00 -0.04 2.34 1.87 1a8pA1 GLU 164 HG3 -0.23 0.03 0.11 -0.04 2.34 2.21 1a8pA1 TYR 165 H -0.30 -0.01 -0.08 -0.55 8.29 7.36 1a8pA1 TYR 165 HA -0.05 0.27 0.87 -0.75 4.56 4.88 1a8pA1 TYR 165 HB2 -0.08 -0.03 0.06 -0.04 3.06 2.97 1a8pA1 TYR 165 HB3 0.07 0.06 0.03 -0.04 2.98 3.10 1a8pA1 TYR 165 HD2 -0.02 0.03 0.03 -0.04 7.15 7.14 1a8pA1 TYR 165 HE2 -0.01 0.01 -0.01 -0.04 6.85 6.80 1a8pA1 PHE 166 H -0.47 -0.01 -0.15 -0.55 8.34 7.16 1a8pA1 PHE 166 HA -0.06 0.12 0.44 -0.75 4.62 4.37 1a8pA1 PHE 166 HB2 -0.13 -0.00 0.13 -0.04 3.15 3.10 1a8pA1 PHE 166 HB3 0.00 0.15 -0.10 -0.04 3.06 3.08 1a8pA1 PHE 166 HD2 -0.05 -0.01 -0.20 -0.04 7.28 6.98 1a8pA1 PHE 166 HE2 0.11 0.04 -0.03 -0.04 7.38 7.45 1a8pA1 PHE 166 HZ 0.15 -0.01 -0.00 -0.04 7.32 7.42 1a8pA1 GLY 167 H -0.26 0.25 -0.07 -0.55 8.43 7.80 1a8pA1 GLY 167 HA2 -0.21 0.15 0.48 -0.51 4.01 3.91 1a8pA1 GLY 167 HA3 -0.21 0.38 0.27 -0.51 4.01 3.94 1a8pA1 GLU 168 H -0.08 0.07 -0.20 -0.55 8.60 7.84 1a8pA1 GLU 168 HA -0.06 0.11 0.43 -0.75 4.29 4.02 1a8pA1 GLU 168 HB2 -0.04 -0.05 0.02 -0.04 2.09 1.98 1a8pA1 GLU 168 HB3 -0.03 0.05 -0.07 -0.04 1.99 1.90 1a8pA1 GLU 168 HG2 -0.06 0.01 0.01 -0.04 2.34 2.26 1a8pA1 GLU 168 HG3 -0.04 0.01 -0.00 -0.04 2.34 2.27 1a8pA1 ALA 169 H -0.07 0.05 -0.30 -0.55 8.40 7.53 1a8pA1 ALA 169 HA -0.08 0.09 0.36 -0.75 4.34 3.96 1a8pA1 ALA 169 HB3 -0.26 0.04 0.05 -0.04 1.41 1.20 1a8pA1 VAL 170 H -0.18 0.35 -0.25 -0.55 8.24 7.62 1a8pA1 VAL 170 HA -0.17 -0.00 0.39 -0.75 4.13 3.60 1a8pA1 VAL 170 HB -0.08 0.13 0.15 -0.04 2.12 2.28 1a8pA1 VAL 170 HG13 0.01 -0.02 -0.15 -0.04 0.97 0.78 1a8pA1 VAL 170 HG23 0.06 0.09 -0.03 -0.04 0.95 1.03 1a8pA1 LYS 171 H -0.07 0.54 0.04 -0.55 8.42 8.38 1a8pA1 LYS 171 HA -0.01 0.03 0.36 -0.75 4.32 3.94 1a8pA1 LYS 171 HB2 -0.04 0.07 0.15 -0.04 1.87 2.01 1a8pA1 LYS 171 HB3 -0.02 -0.06 0.06 -0.04 1.79 1.73 1a8pA1 LYS 171 HG2 -0.03 -0.06 0.11 -0.04 1.46 1.44 1a8pA1 LYS 171 HG3 -0.06 0.16 0.22 -0.04 1.46 1.74 1a8pA1 LYS 171 HD2 -0.05 -0.04 0.00 -0.04 1.69 1.56 1a8pA1 LYS 171 HD3 -0.03 -0.08 0.02 -0.04 1.68 1.55 1a8pA1 LYS 171 HE2 -0.05 -0.08 -0.03 -0.04 2.99 2.79 1a8pA1 LYS 171 HE3 -0.08 0.47 0.00 -0.04 2.99 3.35 1a8pA1 GLU 172 H -0.03 0.28 -0.45 -0.55 8.60 7.85 1a8pA1 GLU 172 HA 0.01 0.05 0.66 -0.75 4.29 4.26 1a8pA1 GLU 172 HB2 -0.01 -0.08 0.07 -0.04 2.09 2.03 1a8pA1 GLU 172 HB3 -0.01 0.04 0.14 -0.04 1.99 2.12 1a8pA1 GLU 172 HG2 0.03 0.10 -0.12 -0.04 2.34 2.31 1a8pA1 GLU 172 HG3 0.01 -0.07 0.07 -0.04 2.34 2.31 1a8pA1 LYS 173 H 0.02 0.52 0.10 -0.55 8.42 8.50 1a8pA1 LYS 173 HA 0.08 0.25 1.16 -0.75 4.32 5.06 1a8pA1 LYS 173 HB2 0.28 -0.03 0.03 -0.04 1.87 2.11 1a8pA1 LYS 173 HB3 0.20 -0.12 -0.06 -0.04 1.79 1.76 1a8pA1 LYS 173 HG2 0.09 0.16 -0.08 -0.04 1.46 1.59 1a8pA1 LYS 173 HG3 0.07 -0.11 -0.04 -0.04 1.46 1.34 1a8pA1 LYS 173 HD2 0.26 -0.16 0.04 -0.04 1.69 1.78 1a8pA1 LYS 173 HD3 0.19 0.16 -0.02 -0.04 1.68 1.97 1a8pA1 LYS 173 HE2 0.08 -0.04 0.06 -0.04 2.99 3.04 1a8pA1 LYS 173 HE3 0.07 -0.19 0.02 -0.04 2.99 2.85 1a8pA1 LEU 174 H 0.08 0.67 0.25 -0.55 8.37 8.82 1a8pA1 LEU 174 HA 0.11 0.20 0.88 -0.75 4.35 4.78 1a8pA1 LEU 174 HB2 0.23 -0.06 0.13 -0.04 1.64 1.90 1a8pA1 LEU 174 HB3 0.10 0.04 0.13 -0.04 1.64 1.87 1a8pA1 LEU 174 HG 0.22 -0.03 -0.04 -0.04 1.64 1.75 1a8pA1 LEU 174 HD13 0.09 -0.03 -0.17 -0.04 0.93 0.77 1a8pA1 LEU 174 HD23 0.08 -0.02 -0.10 -0.04 0.89 0.81 1a8pA1 ILE 175 H 0.03 0.72 0.41 -0.55 8.25 8.86 1a8pA1 ILE 175 HA 0.08 0.19 0.92 -0.75 4.18 4.62 1a8pA1 ILE 175 HB -0.04 -0.12 0.16 -0.04 1.89 1.85 1a8pA1 ILE 175 HG12 0.02 0.07 -0.13 -0.04 1.49 1.41 1a8pA1 ILE 175 HG13 -0.00 0.08 -0.23 -0.04 1.21 1.01 1a8pA1 ILE 175 HG23 0.05 -0.01 -0.15 -0.04 0.93 0.78 1a8pA1 ILE 175 HD13 -0.06 -0.00 -0.06 -0.04 0.88 0.72 1a8pA1 TYR 176 H 0.22 0.25 0.09 -0.55 8.29 8.31 1a8pA1 TYR 176 HA 0.08 0.14 0.80 -0.75 4.56 4.83 1a8pA1 TYR 176 HB2 0.07 0.03 -0.03 -0.04 3.06 3.10 1a8pA1 TYR 176 HB3 0.08 0.03 0.12 -0.04 2.98 3.17 1a8pA1 TYR 176 HD2 0.09 0.07 -0.03 -0.04 7.15 7.24 1a8pA1 TYR 176 HE2 0.12 -0.05 -0.09 -0.04 6.85 6.79 1a8pA1 TYR 177 H 0.09 0.69 0.19 -0.55 8.29 8.71 1a8pA1 TYR 177 HA -0.17 0.22 0.85 -0.75 4.56 4.70 1a8pA1 TYR 177 HB2 -0.04 0.07 -0.26 -0.04 3.06 2.79 1a8pA1 TYR 177 HB3 -0.05 -0.09 0.05 -0.04 2.98 2.85 1a8pA1 TYR 177 HD2 -0.03 -0.02 -0.11 -0.04 7.15 6.94 1a8pA1 TYR 177 HE2 -0.03 -0.05 -0.13 -0.04 6.85 6.60 1a8pA1 PRO 178 HA -0.14 0.08 0.81 -0.51 4.44 4.68 1a8pA1 PRO 178 HB2 -0.19 -0.02 0.00 -0.04 2.28 2.03 1a8pA1 PRO 178 HB3 -0.28 0.01 0.07 -0.04 2.02 1.78 1a8pA1 PRO 178 HG2 0.00 -0.02 0.06 -0.04 2.03 2.03 1a8pA1 PRO 178 HG3 -0.16 0.03 0.01 -0.04 2.03 1.87 1a8pA1 PRO 178 HD2 -0.42 0.21 0.09 -0.04 3.68 3.51 1a8pA1 PRO 178 HD3 -1.61 0.10 -0.19 -0.04 3.65 1.92 1a8pA1 THR 179 H -0.18 0.51 0.31 -0.55 8.28 8.37 1a8pA1 THR 179 HA -0.13 0.32 0.85 -0.75 4.39 4.67 1a8pA1 THR 179 HB -0.04 0.23 -0.09 -0.04 4.32 4.38 1a8pA1 THR 179 HG23 0.02 0.01 -0.34 -0.04 1.22 0.87 1a8pA1 VAL 180 H -0.17 0.59 0.24 -0.55 8.24 8.35 1a8pA1 VAL 180 HA -0.29 0.11 0.82 -0.75 4.13 4.02 1a8pA1 VAL 180 HB -0.38 0.09 -0.05 -0.04 2.12 1.75 1a8pA1 VAL 180 HG13 -0.17 -0.07 -0.40 -0.04 0.97 0.29 1a8pA1 VAL 180 HG23 -1.17 -0.01 -0.33 -0.04 0.95 -0.60 1a8pA1 THR 181 H -0.11 0.45 0.36 -0.55 8.28 8.43 1a8pA1 THR 181 HA -0.04 0.06 0.79 -0.75 4.39 4.44 1a8pA1 THR 181 HB -0.06 0.15 0.17 -0.04 4.32 4.54 1a8pA1 THR 181 HG23 -0.03 -0.04 0.03 -0.04 1.22 1.14 1a8pA1 ARG 182 H -0.05 0.35 0.34 -0.55 8.46 8.54 1a8pA1 ARG 182 HA -0.01 0.18 0.60 -0.75 4.34 4.35 1a8pA1 ARG 182 HB2 -0.02 0.08 0.12 -0.04 1.90 2.04 1a8pA1 ARG 182 HB3 -0.01 -0.01 0.11 -0.04 1.80 1.86 1a8pA1 ARG 182 HG2 -0.02 -0.12 0.08 -0.04 1.67 1.57 1a8pA1 ARG 182 HG3 -0.01 -0.04 0.04 -0.04 1.67 1.61 1a8pA1 ARG 182 HD2 -0.01 0.07 0.03 -0.04 3.22 3.28 1a8pA1 ARG 182 HD3 -0.01 -0.02 -0.05 -0.04 3.22 3.10 1a8pA1 GLU 183 H -0.03 0.09 -0.10 -0.55 8.60 8.01 1a8pA1 GLU 183 HA 0.02 0.24 1.01 -0.75 4.29 4.80 1a8pA1 GLU 183 HB2 -0.00 -0.12 0.03 -0.04 2.09 1.95 1a8pA1 GLU 183 HB3 0.03 0.06 0.10 -0.04 1.99 2.14 1a8pA1 GLU 183 HG2 0.01 0.14 -0.04 -0.04 2.34 2.40 1a8pA1 GLU 183 HG3 -0.01 -0.03 -0.14 -0.04 2.34 2.12 1a8pA1 SER 184 H 0.05 0.10 0.12 -0.55 8.46 8.18 1a8pA1 SER 184 HA 0.06 0.07 0.38 -0.75 4.49 4.24 1a8pA1 SER 184 HB2 0.06 -0.04 0.13 -0.04 3.95 4.05 1a8pA1 SER 184 HB3 0.05 0.05 -0.01 -0.04 3.93 3.98 1a8pA1 PHE 185 H 0.11 0.31 0.22 -0.55 8.34 8.43 1a8pA1 PHE 185 HA -0.00 0.09 0.64 -0.75 4.62 4.60 1a8pA1 PHE 185 HB2 -0.07 0.07 -0.40 -0.04 3.15 2.72 1a8pA1 PHE 185 HB3 -0.13 0.07 -0.19 -0.04 3.06 2.77 1a8pA1 PHE 185 HD2 -0.19 0.13 -0.01 -0.04 7.28 7.17 1a8pA1 PHE 185 HE2 -0.26 0.19 -0.09 -0.04 7.38 7.18 1a8pA1 PHE 185 HZ -0.11 0.05 -0.06 -0.04 7.32 7.16 1a8pA1 HIS 186 H -0.82 0.17 0.09 -0.55 8.41 7.30 1a8pA1 HIS 186 HA -0.16 0.11 0.45 -0.75 4.63 4.27 1a8pA1 HIS 186 HB2 -0.20 0.07 0.10 -0.04 3.26 3.19 1a8pA1 HIS 186 HB3 -0.28 -0.02 0.09 -0.04 3.20 2.95 1a8pA1 HIS 186 HD2 -0.23 0.05 -0.13 -0.04 6.97 6.61 1a8pA1 HIS 186 HE1 -0.43 -0.01 -0.00 -0.04 7.75 7.27 1a8pA1 ASN 187 H -0.47 0.04 -0.39 -0.55 8.53 7.16 1a8pA1 ASN 187 HA -0.11 0.18 0.73 -0.75 4.76 4.80 1a8pA1 ASN 187 HB2 -0.19 0.02 0.26 -0.04 2.88 2.94 1a8pA1 ASN 187 HB3 -0.37 -0.06 0.10 -0.04 2.79 2.42 1a8pA1 ASN 187 HD21 -0.66 0.01 -0.01 -0.04 7.03 6.33 1a8pA1 ASN 187 HD22 -0.78 0.41 0.07 -0.04 7.74 7.41 1a8pA1 GLN 188 H 0.00 0.22 -0.14 -0.55 8.47 8.00 1a8pA1 GLN 188 HA 0.04 0.22 0.81 -0.75 4.36 4.68 1a8pA1 GLN 188 HB2 0.03 0.14 0.10 -0.04 2.15 2.38 1a8pA1 GLN 188 HB3 0.02 -0.04 0.08 -0.04 2.02 2.04 1a8pA1 GLN 188 HG2 0.02 -0.05 -0.01 -0.04 2.40 2.31 1a8pA1 GLN 188 HG3 0.02 -0.01 -0.04 -0.04 2.39 2.32 1a8pA1 GLN 188 HE21 0.03 0.19 -0.21 -0.04 6.97 6.93 1a8pA1 GLN 188 HE22 0.01 0.01 0.12 -0.04 7.69 7.79 1a8pA1 GLY 189 H -0.01 0.50 0.25 -0.55 8.43 8.63 1a8pA1 GLY 189 HA2 -0.00 -0.00 0.31 -0.51 4.01 3.81 1a8pA1 GLY 189 HA3 0.01 0.20 0.84 -0.51 4.01 4.54 1a8pA1 ARG 190 H -0.00 0.15 0.12 -0.55 8.46 8.18 1a8pA1 ARG 190 HA -0.01 0.14 0.65 -0.75 4.34 4.36 1a8pA1 ARG 190 HB2 -0.00 0.01 0.15 -0.04 1.90 2.02 1a8pA1 ARG 190 HB3 0.00 -0.10 0.00 -0.04 1.80 1.66 1a8pA1 ARG 190 HG2 -0.01 0.02 -0.01 -0.04 1.67 1.63 1a8pA1 ARG 190 HG3 -0.01 0.06 0.01 -0.04 1.67 1.69 1a8pA1 ARG 190 HD2 0.00 -0.04 -0.01 -0.04 3.22 3.12 1a8pA1 ARG 190 HD3 -0.00 0.04 -0.02 -0.04 3.22 3.20 1a8pA1 LEU 191 H 0.01 0.19 0.10 -0.55 8.37 8.12 1a8pA1 LEU 191 HA 0.04 0.13 0.20 -0.75 4.35 3.96 1a8pA1 LEU 191 HB2 0.04 0.09 0.00 -0.04 1.64 1.74 1a8pA1 LEU 191 HB3 0.06 0.08 0.04 -0.04 1.64 1.77 1a8pA1 LEU 191 HG 0.06 0.10 -0.04 -0.04 1.64 1.72 1a8pA1 LEU 191 HD13 0.03 -0.06 0.02 -0.04 0.93 0.88 1a8pA1 LEU 191 HD23 0.03 0.02 -0.22 -0.04 0.89 0.68 1a8pA1 THR 192 H 0.01 0.01 -0.38 -0.55 8.28 7.37 1a8pA1 THR 192 HA -0.00 0.15 0.37 -0.75 4.39 4.15 1a8pA1 THR 192 HB 0.00 -0.02 -0.02 -0.04 4.32 4.24 1a8pA1 THR 192 HG23 -0.00 -0.01 -0.10 -0.04 1.22 1.07 1a8pA1 ASP 193 H -0.00 0.22 -0.16 -0.55 8.40 7.92 1a8pA1 ASP 193 HA -0.01 0.12 0.50 -0.75 4.63 4.49 1a8pA1 ASP 193 HB2 -0.00 0.07 0.12 -0.04 2.71 2.86 1a8pA1 ASP 193 HB3 -0.00 0.06 0.02 -0.04 2.70 2.73 1a8pA1 LEU 194 H -0.01 0.36 -0.16 -0.55 8.37 8.02 1a8pA1 LEU 194 HA -0.03 0.08 0.42 -0.75 4.35 4.06 1a8pA1 LEU 194 HB2 -0.00 0.06 -0.07 -0.04 1.64 1.59 1a8pA1 LEU 194 HB3 -0.03 -0.04 -0.06 -0.04 1.64 1.47 1a8pA1 LEU 194 HG 0.02 -0.04 -0.18 -0.04 1.64 1.40 1a8pA1 LEU 194 HD13 0.13 0.02 -0.40 -0.04 0.93 0.64 1a8pA1 LEU 194 HD23 0.04 0.05 -0.07 -0.04 0.89 0.87 1a8pA1 MET 195 H -0.07 0.32 -0.37 -0.55 8.47 7.81 1a8pA1 MET 195 HA -0.46 0.02 0.61 -0.75 4.52 3.94 1a8pA1 MET 195 HB2 -0.14 0.02 0.03 -0.04 2.15 2.02 1a8pA1 MET 195 HB3 -0.01 0.05 0.08 -0.04 2.03 2.11 1a8pA1 MET 195 HG2 0.30 0.06 -0.20 -0.04 2.63 2.75 1a8pA1 MET 195 HG3 -0.17 -0.02 -0.01 -0.04 2.56 2.32 1a8pA1 MET 195 HE3 -0.10 -0.01 -0.10 -0.04 2.10 1.86 1a8pA1 ARG 196 H -0.00 0.35 -0.09 -0.55 8.46 8.16 1a8pA1 ARG 196 HA 0.03 0.12 0.39 -0.75 4.34 4.12 1a8pA1 ARG 196 HB2 -0.02 0.04 0.17 -0.04 1.90 2.04 1a8pA1 ARG 196 HB3 -0.02 -0.02 0.17 -0.04 1.80 1.90 1a8pA1 ARG 196 HG2 -0.04 0.00 -0.12 -0.04 1.67 1.47 1a8pA1 ARG 196 HG3 -0.11 0.05 0.07 -0.04 1.67 1.65 1a8pA1 ARG 196 HD2 -0.06 0.00 -0.02 -0.04 3.22 3.10 1a8pA1 ARG 196 HD3 -0.07 -0.01 -0.01 -0.04 3.22 3.09 1a8pA1 SER 197 H -0.00 0.32 -0.22 -0.55 8.46 8.02 1a8pA1 SER 197 HA 0.03 0.13 0.44 -0.75 4.49 4.33 1a8pA1 SER 197 HB2 0.01 0.00 0.09 -0.04 3.95 4.01 1a8pA1 SER 197 HB3 0.00 0.02 0.10 -0.04 3.93 4.02 1a8pA1 GLY 198 H 0.01 0.11 -0.64 -0.55 8.43 7.36 1a8pA1 GLY 198 HA2 0.21 0.06 0.27 -0.51 4.01 4.05 1a8pA1 GLY 198 HA3 0.19 0.21 0.66 -0.51 4.01 4.56 1a8pA1 LYS 199 H -0.05 0.08 -0.17 -0.55 8.42 7.73 1a8pA1 LYS 199 HA -0.01 0.11 0.37 -0.75 4.32 4.04 1a8pA1 LYS 199 HB2 -0.01 0.01 0.04 -0.04 1.87 1.88 1a8pA1 LYS 199 HB3 -0.04 -0.02 0.10 -0.04 1.79 1.79 1a8pA1 LYS 199 HG2 0.01 -0.01 -0.19 -0.04 1.46 1.22 1a8pA1 LYS 199 HG3 0.01 0.02 0.02 -0.04 1.46 1.47 1a8pA1 LYS 199 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 1a8pA1 LYS 199 HD3 0.03 -0.01 -0.05 -0.04 1.68 1.60 1a8pA1 LYS 199 HE2 0.02 0.01 -0.01 -0.04 2.99 2.96 1a8pA1 LYS 199 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.97 1a8pA1 LEU 200 H -0.29 0.63 -0.03 -0.55 8.37 8.13 1a8pA1 LEU 200 HA -0.33 0.05 0.31 -0.75 4.35 3.62 1a8pA1 LEU 200 HB2 -0.36 -0.06 -0.28 -0.04 1.64 0.90 1a8pA1 LEU 200 HB3 -0.81 0.01 -0.08 -0.04 1.64 0.71 1a8pA1 LEU 200 HG -1.00 0.02 -0.09 -0.04 1.64 0.53 1a8pA1 LEU 200 HD13 -0.19 -0.02 -0.14 -0.04 0.93 0.54 1a8pA1 LEU 200 HD23 -0.32 0.02 -0.28 -0.04 0.89 0.27 1a8pA1 PHE 201 H -0.69 0.15 -0.35 -0.55 8.34 6.90 1a8pA1 PHE 201 HA -0.08 0.02 0.27 -0.75 4.62 4.08 1a8pA1 PHE 201 HB2 -0.05 0.08 -0.06 -0.04 3.15 3.07 1a8pA1 PHE 201 HB3 -0.07 0.34 -0.24 -0.04 3.06 3.05 1a8pA1 PHE 201 HD2 -0.04 0.08 -0.05 -0.04 7.28 7.23 1a8pA1 PHE 201 HE2 -0.26 0.08 -0.00 -0.04 7.38 7.15 1a8pA1 PHE 201 HZ -0.56 0.01 -0.00 -0.04 7.32 6.73 1a8pA1 GLU 202 H 0.04 0.24 -0.27 -0.55 8.60 8.06 1a8pA1 GLU 202 HA 0.05 0.06 0.43 -0.75 4.29 4.08 1a8pA1 GLU 202 HB2 0.05 0.03 0.11 -0.04 2.09 2.24 1a8pA1 GLU 202 HB3 0.02 0.15 0.20 -0.04 1.99 2.31 1a8pA1 GLU 202 HG2 0.03 0.01 -0.15 -0.04 2.34 2.19 1a8pA1 GLU 202 HG3 0.03 -0.02 0.02 -0.04 2.34 2.34 1a8pA1 ASP 203 H -0.03 0.49 -0.12 -0.55 8.40 8.20 1a8pA1 ASP 203 HA 0.04 0.01 0.42 -0.75 4.63 4.36 1a8pA1 ASP 203 HB2 -0.04 0.10 0.11 -0.04 2.71 2.84 1a8pA1 ASP 203 HB3 0.20 -0.03 -0.04 -0.04 2.70 2.79 1a8pA1 ILE 204 H -0.06 0.41 -0.16 -0.55 8.25 7.89 1a8pA1 ILE 204 HA 0.02 0.18 0.81 -0.75 4.18 4.44 1a8pA1 ILE 204 HB -0.05 0.00 0.08 -0.04 1.89 1.89 1a8pA1 ILE 204 HG12 -0.06 0.17 0.03 -0.04 1.49 1.59 1a8pA1 ILE 204 HG13 -0.01 -0.09 -0.19 -0.04 1.21 0.89 1a8pA1 ILE 204 HG23 -0.17 -0.00 -0.10 -0.04 0.93 0.62 1a8pA1 ILE 204 HD13 -0.05 -0.03 -0.13 -0.04 0.88 0.63 1a8pA1 GLY 205 H 0.02 0.28 -0.41 -0.55 8.43 7.77 1a8pA1 GLY 205 HA2 0.01 -0.01 0.27 -0.51 4.01 3.77 1a8pA1 GLY 205 HA3 0.01 0.04 0.38 -0.51 4.01 3.92 1a8pA1 LEU 206 H 0.02 0.14 -0.22 -0.55 8.37 7.76 1a8pA1 LEU 206 HA -0.06 0.17 0.79 -0.75 4.35 4.50 1a8pA1 LEU 206 HB2 -0.03 -0.09 -0.05 -0.04 1.64 1.43 1a8pA1 LEU 206 HB3 -0.11 0.08 -0.05 -0.04 1.64 1.52 1a8pA1 LEU 206 HG -0.43 -0.00 -0.01 -0.04 1.64 1.16 1a8pA1 LEU 206 HD13 -0.10 0.07 -0.19 -0.04 0.93 0.67 1a8pA1 LEU 206 HD23 -0.37 -0.03 -0.10 -0.04 0.89 0.36 1a8pA1 PRO 207 HA -0.07 0.09 0.53 -0.51 4.44 4.49 1a8pA1 PRO 207 HB2 -0.09 0.09 0.03 -0.04 2.28 2.26 1a8pA1 PRO 207 HB3 -0.04 -0.02 0.07 -0.04 2.02 2.00 1a8pA1 PRO 207 HG2 -0.04 0.03 -0.02 -0.04 2.03 1.96 1a8pA1 PRO 207 HG3 0.02 0.00 0.04 -0.04 2.03 2.05 1a8pA1 PRO 207 HD2 -0.08 0.07 0.19 -0.04 3.68 3.82 1a8pA1 PRO 207 HD3 -0.02 0.16 0.11 -0.04 3.65 3.86 1a8pA1 PRO 208 HA -1.64 -0.03 0.40 -0.51 4.44 2.65 1a8pA1 PRO 208 HB2 -0.28 0.12 -0.00 -0.04 2.28 2.08 1a8pA1 PRO 208 HB3 -0.18 0.00 0.12 -0.04 2.02 1.92 1a8pA1 PRO 208 HG2 -0.14 0.03 0.03 -0.04 2.03 1.91 1a8pA1 PRO 208 HG3 -0.06 0.02 0.06 -0.04 2.03 2.01 1a8pA1 PRO 208 HD2 -0.10 0.06 0.19 -0.04 3.68 3.79 1a8pA1 PRO 208 HD3 -0.08 0.13 0.14 -0.04 3.65 3.80 1a8pA1 ILE 209 H -1.62 0.03 0.13 -0.55 8.25 6.24 1a8pA1 ILE 209 HA -0.46 0.06 0.44 -0.75 4.18 3.47 1a8pA1 ILE 209 HB -1.37 -0.03 0.09 -0.04 1.89 0.54 1a8pA1 ILE 209 HG12 -0.70 0.05 -0.03 -0.04 1.49 0.76 1a8pA1 ILE 209 HG13 -1.00 -0.01 0.01 -0.04 1.21 0.16 1a8pA1 ILE 209 HG23 -0.28 -0.00 -0.22 -0.04 0.93 0.39 1a8pA1 ILE 209 HD13 -0.75 -0.01 -0.08 -0.04 0.88 -0.01 1a8pA1 ASN 210 H -0.15 0.16 0.25 -0.55 8.53 8.24 1a8pA1 ASN 210 HA -0.03 0.38 0.74 -0.75 4.76 5.09 1a8pA1 ASN 210 HB2 -0.02 0.05 0.13 -0.04 2.88 3.00 1a8pA1 ASN 210 HB3 -0.07 0.15 -0.09 -0.04 2.79 2.74 1a8pA1 ASN 210 HD21 -0.02 -0.01 0.03 -0.04 7.03 6.99 1a8pA1 ASN 210 HD22 -0.06 0.22 -0.03 -0.04 7.74 7.83 1a8pA1 PRO 211 HA 0.04 0.16 0.45 -0.51 4.44 4.58 1a8pA1 PRO 211 HB2 0.04 0.01 0.13 -0.04 2.28 2.42 1a8pA1 PRO 211 HB3 0.05 0.05 -0.21 -0.04 2.02 1.88 1a8pA1 PRO 211 HG2 0.02 -0.02 -0.04 -0.04 2.03 1.95 1a8pA1 PRO 211 HG3 0.03 0.12 0.05 -0.04 2.03 2.19 1a8pA1 PRO 211 HD2 0.01 0.05 0.21 -0.04 3.68 3.91 1a8pA1 PRO 211 HD3 0.04 0.42 0.14 -0.04 3.65 4.22 1a8pA1 GLN 212 H 0.00 -0.07 -0.59 -0.55 8.47 7.27 1a8pA1 GLN 212 HA 0.01 0.29 1.00 -0.75 4.36 4.91 1a8pA1 GLN 212 HB2 0.00 -0.02 -0.04 -0.04 2.15 2.05 1a8pA1 GLN 212 HB3 -0.00 -0.03 0.03 -0.04 2.02 1.97 1a8pA1 GLN 212 HG2 -0.00 -0.04 -0.01 -0.04 2.40 2.30 1a8pA1 GLN 212 HG3 -0.00 0.03 -0.03 -0.04 2.39 2.35 1a8pA1 GLN 212 HE21 0.00 -0.01 0.04 -0.04 6.97 6.96 1a8pA1 GLN 212 HE22 -0.00 -0.01 0.04 -0.04 7.69 7.68 1a8pA1 ASP 213 H -0.00 0.02 0.12 -0.55 8.40 7.99 1a8pA1 ASP 213 HA -0.02 0.23 0.92 -0.75 4.63 5.00 1a8pA1 ASP 213 HB2 0.01 0.03 0.08 -0.04 2.71 2.79 1a8pA1 ASP 213 HB3 -0.11 -0.02 0.13 -0.04 2.70 2.65 1a8pA1 ASP 214 H 0.02 0.32 0.18 -0.55 8.40 8.38 1a8pA1 ASP 214 HA 0.12 0.26 1.38 -0.75 4.63 5.64 1a8pA1 ASP 214 HB2 -0.06 0.01 0.11 -0.04 2.71 2.72 1a8pA1 ASP 214 HB3 0.01 0.03 -0.01 -0.04 2.70 2.69 1a8pA1 ARG 215 H 0.10 0.64 0.46 -0.55 8.46 9.11 1a8pA1 ARG 215 HA 0.10 0.42 1.04 -0.75 4.34 5.15 1a8pA1 ARG 215 HB2 0.01 -0.08 0.07 -0.04 1.90 1.85 1a8pA1 ARG 215 HB3 0.11 -0.00 0.11 -0.04 1.80 1.98 1a8pA1 ARG 215 HG2 0.20 -0.17 -0.32 -0.04 1.67 1.35 1a8pA1 ARG 215 HG3 0.30 0.12 -0.17 -0.04 1.67 1.88 1a8pA1 ARG 215 HD2 0.12 -0.04 0.08 -0.04 3.22 3.34 1a8pA1 ARG 215 HD3 0.11 0.12 0.00 -0.04 3.22 3.41 1a8pA1 ALA 216 H 0.13 0.48 0.45 -0.55 8.40 8.92 1a8pA1 ALA 216 HA 0.03 0.24 0.90 -0.75 4.34 4.75 1a8pA1 ALA 216 HB3 0.01 -0.02 -0.06 -0.04 1.41 1.30 1a8pA1 MET 217 H 0.02 0.66 0.41 -0.55 8.47 9.02 1a8pA1 MET 217 HA 0.18 0.15 0.85 -0.75 4.52 4.94 1a8pA1 MET 217 HB2 0.08 -0.02 0.08 -0.04 2.15 2.25 1a8pA1 MET 217 HB3 0.38 -0.02 -0.05 -0.04 2.03 2.30 1a8pA1 MET 217 HG2 0.14 0.01 -0.09 -0.04 2.63 2.65 1a8pA1 MET 217 HG3 0.06 0.01 -0.44 -0.04 2.56 2.15 1a8pA1 MET 217 HE3 0.13 0.03 -0.46 -0.04 2.10 1.76 1a8pA1 ILE 218 H 0.20 0.67 0.35 -0.55 8.25 8.92 1a8pA1 ILE 218 HA 0.21 0.32 1.14 -0.75 4.18 5.09 1a8pA1 ILE 218 HB 0.14 -0.09 0.12 -0.04 1.89 2.01 1a8pA1 ILE 218 HG12 0.05 0.02 -0.20 -0.04 1.49 1.33 1a8pA1 ILE 218 HG13 0.15 0.02 -0.38 -0.04 1.21 0.97 1a8pA1 ILE 218 HG23 0.08 -0.03 -0.12 -0.04 0.93 0.81 1a8pA1 ILE 218 HD13 0.03 -0.02 -0.22 -0.04 0.88 0.63 1a8pA1 CYS 219 H 0.24 0.71 0.26 -0.55 8.50 9.16 1a8pA1 CYS 219 HA 0.00 0.39 0.84 -0.75 4.58 5.06 1a8pA1 CYS 219 HB2 -0.13 0.03 -0.13 -0.04 2.97 2.69 1a8pA1 CYS 219 HB3 -0.14 0.13 0.18 -0.04 2.97 3.10 1a8pA1 GLY 220 H -0.04 0.42 0.28 -0.55 8.43 8.54 1a8pA1 GLY 220 HA2 0.03 0.09 0.48 -0.51 4.01 4.10 1a8pA1 GLY 220 HA3 0.03 0.03 0.48 -0.51 4.01 4.03 1a8pA1 SER 221 H -0.02 0.11 0.18 -0.55 8.46 8.18 1a8pA1 SER 221 HA -0.83 0.17 0.51 -0.75 4.49 3.59 1a8pA1 SER 221 HB2 -0.08 -0.01 0.12 -0.04 3.95 3.94 1a8pA1 SER 221 HB3 0.13 0.11 0.14 -0.04 3.93 4.26 1a8pA1 PRO 222 HA -0.12 0.12 0.48 -0.51 4.44 4.41 1a8pA1 PRO 222 HB2 -0.09 0.01 0.10 -0.04 2.28 2.26 1a8pA1 PRO 222 HB3 -0.09 0.11 0.15 -0.04 2.02 2.14 1a8pA1 PRO 222 HG2 -0.18 -0.03 0.17 -0.04 2.03 1.95 1a8pA1 PRO 222 HG3 -0.24 0.14 0.23 -0.04 2.03 2.13 1a8pA1 PRO 222 HD2 -0.35 0.07 0.21 -0.04 3.68 3.57 1a8pA1 PRO 222 HD3 -0.86 0.18 0.27 -0.04 3.65 3.20 1a8pA1 SER 223 H -0.07 0.07 -0.29 -0.55 8.46 7.63 1a8pA1 SER 223 HA -0.02 0.18 0.52 -0.75 4.49 4.41 1a8pA1 SER 223 HB2 -0.00 0.08 0.00 -0.04 3.95 3.98 1a8pA1 SER 223 HB3 -0.01 0.06 0.05 -0.04 3.93 4.00 1a8pA1 MET 224 H -0.03 0.07 -0.19 -0.55 8.47 7.76 1a8pA1 MET 224 HA 0.00 0.07 0.39 -0.75 4.52 4.22 1a8pA1 MET 224 HB2 0.01 -0.04 0.08 -0.04 2.15 2.16 1a8pA1 MET 224 HB3 -0.01 0.10 0.07 -0.04 2.03 2.14 1a8pA1 MET 224 HG2 0.02 -0.01 -0.02 -0.04 2.63 2.58 1a8pA1 MET 224 HG3 0.04 -0.03 -0.05 -0.04 2.56 2.47 1a8pA1 MET 224 HE3 0.08 0.02 -0.30 -0.04 2.10 1.86 1a8pA1 LEU 225 H -0.03 0.32 -0.48 -0.55 8.37 7.63 1a8pA1 LEU 225 HA 0.02 0.07 0.29 -0.75 4.35 3.97 1a8pA1 LEU 225 HB2 -0.04 0.06 0.04 -0.04 1.64 1.65 1a8pA1 LEU 225 HB3 0.00 0.07 -0.11 -0.04 1.64 1.56 1a8pA1 LEU 225 HG 0.04 0.01 -0.10 -0.04 1.64 1.55 1a8pA1 LEU 225 HD13 -0.02 0.06 -0.23 -0.04 0.93 0.71 1a8pA1 LEU 225 HD23 -0.03 -0.01 -0.22 -0.04 0.89 0.59 1a8pA1 ASP 226 H -0.01 0.35 -0.11 -0.55 8.40 8.08 1a8pA1 ASP 226 HA 0.02 0.07 0.39 -0.75 4.63 4.35 1a8pA1 ASP 226 HB2 -0.01 0.06 0.15 -0.04 2.71 2.87 1a8pA1 ASP 226 HB3 0.00 0.02 0.02 -0.04 2.70 2.70 1a8pA1 GLU 227 H -0.00 0.40 -0.30 -0.55 8.60 8.15 1a8pA1 GLU 227 HA -0.01 0.08 0.43 -0.75 4.29 4.04 1a8pA1 GLU 227 HB2 -0.00 0.03 0.07 -0.04 2.09 2.14 1a8pA1 GLU 227 HB3 -0.00 0.05 0.08 -0.04 1.99 2.07 1a8pA1 GLU 227 HG2 -0.00 -0.11 -0.07 -0.04 2.34 2.12 1a8pA1 GLU 227 HG3 -0.01 0.01 -0.16 -0.04 2.34 2.14 1a8pA1 SER 228 H 0.01 0.43 -0.24 -0.55 8.46 8.10 1a8pA1 SER 228 HA -0.01 0.02 0.48 -0.75 4.49 4.23 1a8pA1 SER 228 HB2 0.02 0.06 0.09 -0.04 3.95 4.07 1a8pA1 SER 228 HB3 -0.01 -0.01 -0.07 -0.04 3.93 3.80 1a8pA1 CYS 229 H 0.03 0.64 -0.12 -0.55 8.50 8.50 1a8pA1 CYS 229 HA 0.01 0.04 0.41 -0.75 4.58 4.29 1a8pA1 CYS 229 HB2 0.06 0.08 0.10 -0.04 2.97 3.18 1a8pA1 CYS 229 HB3 0.14 0.00 -0.05 -0.04 2.97 3.02 1a8pA1 GLU 230 H 0.00 0.42 -0.26 -0.55 8.60 8.22 1a8pA1 GLU 230 HA -0.01 0.04 0.38 -0.75 4.29 3.95 1a8pA1 GLU 230 HB2 -0.01 0.06 0.13 -0.04 2.09 2.24 1a8pA1 GLU 230 HB3 -0.02 0.11 0.14 -0.04 1.99 2.18 1a8pA1 GLU 230 HG2 -0.03 -0.00 0.02 -0.04 2.34 2.29 1a8pA1 GLU 230 HG3 -0.02 -0.05 -0.01 -0.04 2.34 2.22 1a8pA1 VAL 231 H -0.04 0.30 -0.33 -0.55 8.24 7.63 1a8pA1 VAL 231 HA -0.12 0.07 0.43 -0.75 4.13 3.76 1a8pA1 VAL 231 HB -0.02 0.05 0.15 -0.04 2.12 2.26 1a8pA1 VAL 231 HG13 0.08 -0.01 -0.18 -0.04 0.97 0.82 1a8pA1 VAL 231 HG23 -0.03 0.04 0.07 -0.04 0.95 0.99 1a8pA1 LEU 232 H -0.08 0.52 -0.12 -0.55 8.37 8.13 1a8pA1 LEU 232 HA 0.15 0.05 0.39 -0.75 4.35 4.18 1a8pA1 LEU 232 HB2 -0.44 0.08 0.08 -0.04 1.64 1.32 1a8pA1 LEU 232 HB3 -0.48 -0.01 -0.13 -0.04 1.64 0.97 1a8pA1 LEU 232 HG -0.21 0.01 -0.10 -0.04 1.64 1.30 1a8pA1 LEU 232 HD13 -0.05 0.03 -0.11 -0.04 0.93 0.76 1a8pA1 LEU 232 HD23 -0.61 -0.01 -0.17 -0.04 0.89 0.06 1a8pA1 ASP 233 H -0.02 0.65 -0.17 -0.55 8.40 8.31 1a8pA1 ASP 233 HA 0.08 0.19 0.44 -0.75 4.63 4.59 1a8pA1 ASP 233 HB2 0.01 0.06 0.10 -0.04 2.71 2.84 1a8pA1 ASP 233 HB3 0.03 -0.04 0.03 -0.04 2.70 2.67 1a8pA1 GLY 234 H -0.11 0.29 -0.50 -0.55 8.43 7.56 1a8pA1 GLY 234 HA2 -0.11 0.01 0.39 -0.51 4.01 3.79 1a8pA1 GLY 234 HA3 -0.26 0.06 0.29 -0.51 4.01 3.59 1a8pA1 PHE 235 H -0.07 0.25 -0.30 -0.55 8.34 7.66 1a8pA1 PHE 235 HA -0.03 0.12 0.66 -0.75 4.62 4.61 1a8pA1 PHE 235 HB2 -0.07 0.00 0.01 -0.04 3.15 3.05 1a8pA1 PHE 235 HB3 -0.08 0.15 0.00 -0.04 3.06 3.09 1a8pA1 PHE 235 HD2 -0.06 0.01 0.00 -0.04 7.28 7.19 1a8pA1 PHE 235 HE2 0.06 -0.07 -0.09 -0.04 7.38 7.24 1a8pA1 PHE 235 HZ 0.25 0.21 0.01 -0.04 7.32 7.75 1a8pA1 GLY 236 H 0.05 0.28 -0.60 -0.55 8.43 7.61 1a8pA1 GLY 236 HA2 0.04 0.06 0.27 -0.51 4.01 3.87 1a8pA1 GLY 236 HA3 0.06 0.09 0.67 -0.51 4.01 4.31 1a8pA1 LEU 237 H 0.10 0.30 -0.08 -0.55 8.37 8.14 1a8pA1 LEU 237 HA 0.11 0.09 0.50 -0.75 4.35 4.29 1a8pA1 LEU 237 HB2 0.07 0.05 -0.11 -0.04 1.64 1.61 1a8pA1 LEU 237 HB3 0.32 -0.07 -0.22 -0.04 1.64 1.63 1a8pA1 LEU 237 HG 0.08 0.11 -0.06 -0.04 1.64 1.73 1a8pA1 LEU 237 HD13 0.03 -0.01 -0.37 -0.04 0.93 0.55 1a8pA1 LEU 237 HD23 -0.01 -0.02 -0.23 -0.04 0.89 0.59 1a8pA1 LYS 238 H 0.13 0.18 0.20 -0.55 8.42 8.37 1a8pA1 LYS 238 HA 0.08 0.14 0.93 -0.75 4.32 4.71 1a8pA1 LYS 238 HB2 0.04 0.06 0.02 -0.04 1.87 1.95 1a8pA1 LYS 238 HB3 0.04 -0.00 0.19 -0.04 1.79 1.97 1a8pA1 LYS 238 HG2 -0.02 0.10 -0.07 -0.04 1.46 1.43 1a8pA1 LYS 238 HG3 0.00 -0.03 0.02 -0.04 1.46 1.41 1a8pA1 LYS 238 HD2 0.00 -0.00 0.04 -0.04 1.69 1.69 1a8pA1 LYS 238 HD3 -0.02 -0.26 -0.16 -0.04 1.68 1.20 1a8pA1 LYS 238 HE2 -0.04 0.30 0.05 -0.04 2.99 3.26 1a8pA1 LYS 238 HE3 -0.01 -0.08 0.03 -0.04 2.99 2.89 1a8pA1 ILE 239 H -0.11 0.13 0.09 -0.55 8.25 7.82 1a8pA1 ILE 239 HA -0.82 0.03 0.49 -0.75 4.18 3.12 1a8pA1 ILE 239 HB -0.63 -0.05 0.03 -0.04 1.89 1.19 1a8pA1 ILE 239 HG12 -0.28 0.26 0.05 -0.04 1.49 1.47 1a8pA1 ILE 239 HG13 -0.82 0.04 -0.02 -0.04 1.21 0.36 1a8pA1 ILE 239 HG23 -0.12 0.00 -0.14 -0.04 0.93 0.63 1a8pA1 ILE 239 HD13 -0.11 -0.05 -0.06 -0.04 0.88 0.62 1a8pA1 SER 240 H -0.24 0.42 0.31 -0.55 8.46 8.41 1a8pA1 SER 240 HA -0.06 0.17 0.49 -0.75 4.49 4.33 1a8pA1 SER 240 HB2 -0.04 0.04 0.13 -0.04 3.95 4.03 1a8pA1 SER 240 HB3 -0.07 -0.04 0.25 -0.04 3.93 4.02 1a8pA1 PRO 241 HA -0.04 0.04 0.44 -0.51 4.44 4.36 1a8pA1 PRO 241 HB2 -0.02 -0.03 -0.02 -0.04 2.28 2.18 1a8pA1 PRO 241 HB3 -0.02 0.02 0.11 -0.04 2.02 2.08 1a8pA1 PRO 241 HG2 -0.02 -0.03 0.08 -0.04 2.03 2.02 1a8pA1 PRO 241 HG3 -0.02 0.04 0.06 -0.04 2.03 2.08 1a8pA1 PRO 241 HD2 -0.03 0.21 0.10 -0.04 3.68 3.93 1a8pA1 PRO 241 HD3 -0.03 0.20 0.22 -0.04 3.65 3.99 1a8pA1 ARG 242 H -0.02 0.32 -0.08 -0.55 8.46 8.13 1a8pA1 ARG 242 HA -0.01 0.07 0.50 -0.75 4.34 4.15 1a8pA1 ARG 242 HB2 -0.00 0.00 0.04 -0.04 1.90 1.90 1a8pA1 ARG 242 HB3 -0.01 0.11 -0.05 -0.04 1.80 1.82 1a8pA1 ARG 242 HG2 -0.01 -0.06 -0.22 -0.04 1.67 1.34 1a8pA1 ARG 242 HG3 -0.00 -0.01 -0.24 -0.04 1.67 1.37 1a8pA1 ARG 242 HD2 -0.00 0.00 -0.10 -0.04 3.22 3.08 1a8pA1 ARG 242 HD3 -0.00 0.03 -0.09 -0.04 3.22 3.11 1a8pA1 MET 243 H 0.00 0.11 0.12 -0.55 8.47 8.16 1a8pA1 MET 243 HA 0.01 0.07 0.50 -0.75 4.52 4.35 1a8pA1 MET 243 HB2 0.02 -0.04 0.14 -0.04 2.15 2.23 1a8pA1 MET 243 HB3 0.01 0.01 0.14 -0.04 2.03 2.15 1a8pA1 MET 243 HG2 0.01 0.05 -0.09 -0.04 2.63 2.57 1a8pA1 MET 243 HG3 0.03 -0.01 -0.00 -0.04 2.56 2.54 1a8pA1 MET 243 HE3 0.04 -0.05 -0.04 -0.04 2.10 2.02 1a8pA1 GLY 244 H 0.01 0.19 0.18 -0.55 8.43 8.26 1a8pA1 GLY 244 HA2 0.01 -0.02 0.29 -0.51 4.01 3.78 1a8pA1 GLY 244 HA3 0.00 0.17 0.81 -0.51 4.01 4.48 1a8pA1 GLU 245 H -0.00 0.54 -0.07 -0.55 8.60 8.53 1a8pA1 GLU 245 HA -0.00 0.19 0.85 -0.75 4.29 4.57 1a8pA1 GLU 245 HB2 -0.01 -0.07 -0.04 -0.04 2.09 1.93 1a8pA1 GLU 245 HB3 -0.01 -0.12 0.13 -0.04 1.99 1.95 1a8pA1 GLU 245 HG2 -0.01 -0.08 0.00 -0.04 2.34 2.22 1a8pA1 GLU 245 HG3 -0.01 0.13 0.03 -0.04 2.34 2.46 1a8pA1 PRO 246 HA 0.01 0.27 0.61 -0.51 4.44 4.82 1a8pA1 PRO 246 HB2 0.01 0.03 -0.18 -0.04 2.28 2.10 1a8pA1 PRO 246 HB3 0.01 0.11 -0.09 -0.04 2.02 2.01 1a8pA1 PRO 246 HG2 0.00 -0.01 0.10 -0.04 2.03 2.08 1a8pA1 PRO 246 HG3 0.00 0.03 0.06 -0.04 2.03 2.08 1a8pA1 PRO 246 HD2 -0.00 0.03 0.28 -0.04 3.68 3.95 1a8pA1 PRO 246 HD3 0.00 0.21 0.12 -0.04 3.65 3.95 1a8pA1 GLY 247 H 0.01 0.61 0.35 -0.55 8.43 8.85 1a8pA1 GLY 247 HA2 -0.00 0.15 0.68 -0.51 4.01 4.32 1a8pA1 GLY 247 HA3 -0.04 -0.03 0.30 -0.51 4.01 3.72 1a8pA1 ASP 248 H 0.01 0.65 0.33 -0.55 8.40 8.84 1a8pA1 ASP 248 HA 0.09 0.17 0.67 -0.75 4.63 4.81 1a8pA1 ASP 248 HB2 0.20 -0.04 0.14 -0.04 2.71 2.97 1a8pA1 ASP 248 HB3 0.16 0.07 0.14 -0.04 2.70 3.03 1a8pA1 TYR 249 H -0.06 0.17 0.08 -0.55 8.29 7.93 1a8pA1 TYR 249 HA 0.04 0.31 0.68 -0.75 4.56 4.84 1a8pA1 TYR 249 HB2 0.04 0.01 -0.03 -0.04 3.06 3.03 1a8pA1 TYR 249 HB3 0.03 0.08 -0.23 -0.04 2.98 2.82 1a8pA1 TYR 249 HD2 0.03 0.03 -0.42 -0.04 7.15 6.75 1a8pA1 TYR 249 HE2 0.03 0.04 -0.34 -0.04 6.85 6.54 1a8pA1 LEU 250 H 0.20 0.54 0.31 -0.55 8.37 8.88 1a8pA1 LEU 250 HA -0.01 0.13 0.93 -0.75 4.35 4.64 1a8pA1 LEU 250 HB2 0.11 0.00 0.14 -0.04 1.64 1.85 1a8pA1 LEU 250 HB3 0.08 -0.02 -0.07 -0.04 1.64 1.60 1a8pA1 LEU 250 HG 0.04 0.14 0.11 -0.04 1.64 1.89 1a8pA1 LEU 250 HD13 0.01 0.01 -0.17 -0.04 0.93 0.74 1a8pA1 LEU 250 HD23 0.08 -0.04 -0.09 -0.04 0.89 0.80 1a8pA1 ILE 251 H 0.04 0.26 0.20 -0.55 8.25 8.20 1a8pA1 ILE 251 HA 0.12 0.27 1.10 -0.75 4.18 4.91 1a8pA1 ILE 251 HB 0.07 -0.06 0.03 -0.04 1.89 1.88 1a8pA1 ILE 251 HG12 0.02 0.04 0.01 -0.04 1.49 1.52 1a8pA1 ILE 251 HG13 0.02 -0.02 -0.29 -0.04 1.21 0.89 1a8pA1 ILE 251 HG23 0.21 0.00 -0.23 -0.04 0.93 0.87 1a8pA1 ILE 251 HD13 0.03 -0.01 -0.10 -0.04 0.88 0.76 1a8pA1 GLU 252 H 0.03 0.53 0.29 -0.55 8.60 8.91 1a8pA1 GLU 252 HA -0.02 0.04 0.57 -0.75 4.29 4.12 1a8pA1 GLU 252 HB2 0.03 0.02 -0.13 -0.04 2.09 1.97 1a8pA1 GLU 252 HB3 -0.03 0.05 0.01 -0.04 1.99 1.97 1a8pA1 GLU 252 HG2 -0.13 0.21 -0.05 -0.04 2.34 2.33 1a8pA1 GLU 252 HG3 -0.03 -0.06 0.15 -0.04 2.34 2.37 1a8pA1 ARG 253 H -0.10 0.14 0.15 -0.55 8.46 8.10 1a8pA1 ARG 253 HA -0.15 0.14 0.72 -0.75 4.34 4.30 1a8pA1 ARG 253 HB2 -0.16 -0.00 0.08 -0.04 1.90 1.78 1a8pA1 ARG 253 HB3 -0.23 0.15 0.17 -0.04 1.80 1.85 1a8pA1 ARG 253 HG2 -0.11 -0.01 0.02 -0.04 1.67 1.53 1a8pA1 ARG 253 HG3 -0.08 -0.01 0.08 -0.04 1.67 1.62 1a8pA1 ARG 253 HD2 -0.13 -0.04 0.12 -0.04 3.22 3.13 1a8pA1 ARG 253 HD3 -0.07 0.03 0.05 -0.04 3.22 3.19 1a8pA1 ALA 254 H -0.23 0.42 0.24 -0.55 8.40 8.29 1a8pA1 ALA 254 HA -0.11 0.15 0.48 -0.75 4.34 4.11 1a8pA1 ALA 254 HB3 0.00 -0.04 -0.09 -0.04 1.41 1.25 1a8pA1 PHE 255 H -0.44 0.18 0.01 -0.55 8.34 7.54 1a8pA1 PHE 255 HA -0.15 0.17 0.36 -0.75 4.62 4.24 1a8pA1 PHE 255 HB2 -0.10 0.02 0.18 -0.04 3.15 3.21 1a8pA1 PHE 255 HB3 -0.14 0.15 0.00 -0.04 3.06 3.04 1a8pA1 PHE 255 HD2 -0.07 0.14 -0.29 -0.04 7.28 7.02 1a8pA1 PHE 255 HE2 -0.03 -0.02 -0.06 -0.04 7.38 7.22 1a8pA1 PHE 255 HZ -0.03 -0.04 0.02 -0.04 7.32 7.23 1a8pA1 VAL 256 H 0.15 0.22 0.16 -0.55 8.24 8.22 1a8pA1 VAL 256 HA -0.09 0.19 1.08 -0.75 4.13 4.56 1a8pA1 VAL 256 HB 0.01 0.01 -0.05 -0.04 2.12 2.06 1a8pA1 VAL 256 HG13 -0.02 0.05 0.01 -0.04 0.97 0.97 1a8pA1 VAL 256 HG23 -0.05 0.01 -0.12 -0.04 0.95 0.75 1a8pA1 GLU 257 H -0.00 0.17 0.14 -0.55 8.60 8.36 1a8pA1 GLU 257 HA 0.11 0.10 0.76 -0.75 4.29 4.51 1a8pA1 GLU 257 HB2 0.04 0.08 0.09 -0.04 2.09 2.26 1a8pA1 GLU 257 HB3 0.05 -0.05 0.12 -0.04 1.99 2.07 1a8pA1 GLU 257 HG2 -0.01 -0.02 0.10 -0.04 2.34 2.37 1a8pA1 GLU 257 HG3 -0.02 -0.06 0.23 -0.04 2.34 2.45 1a8pA1 LYS 258 H 0.05 0.23 0.06 -0.55 8.42 8.21 1a8pA1 LYS 258 HA 0.02 0.24 0.67 -0.75 4.32 4.49 1a8pA1 LYS 258 HB2 0.02 0.01 0.10 -0.04 1.87 1.95 1a8pA1 LYS 258 HB3 0.01 0.05 0.07 -0.04 1.79 1.88 1a8pA1 LYS 258 HG2 0.01 0.05 -0.07 -0.04 1.46 1.41 1a8pA1 LYS 258 HG3 0.03 -0.05 -0.29 -0.04 1.46 1.11 1a8pA1 LYS 258 HD2 0.01 0.01 0.03 -0.04 1.69 1.70 1a8pA1 LYS 258 HD3 0.01 0.03 0.02 -0.04 1.68 1.70 1a8pA1 LYS 258 HE2 0.01 0.02 -0.00 -0.04 2.99 2.98 1a8pA1 LYS 258 HE3 0.02 -0.07 -0.00 -0.04 2.99 2.90