============================================================================= 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. PHE 18 1.000 9.458 -45.564 -5.622 -99.200 -91.000 TYR 27 0.840 15.108 -39.089 -9.253 -99.200 -91.000 TRP 31 1.040 6.075 -39.493 -15.740 -99.200 -91.000 TRP6 31 1.020 7.266 -41.426 -16.383 -99.200 -91.000 PHE 43 1.000 14.979 -53.022 -4.660 -99.200 -91.000 TYR 45 0.840 17.396 -59.900 -3.199 -99.200 -91.000 TYR 48 0.840 21.371 -59.745 -9.375 -99.200 -91.000 TYR 59 0.840 -9.745 -47.125 -12.079 -99.200 -91.000 TYR 63 0.840 -1.014 -42.036 -26.415 -99.200 -91.000 TYR 74 0.840 9.160 -46.644 -18.053 -99.200 -91.000 TYR 97 0.840 -10.295 -54.495 -18.463 -99.200 -91.000 TYR 129 0.840 -1.296 -75.105 -9.185 -99.200 -91.000 HIS 134 0.900 -6.954 -70.653 -14.113 -99.200 -91.000 PHE 141 1.000 -0.736 -64.853 -2.188 -99.200 -91.000 TYR 160 0.840 9.593 -63.051 -15.762 -99.200 -91.000 TYR 172 0.840 -9.440 -60.482 -27.313 -99.200 -91.000 PHE 186 1.000 -1.754 -53.519 -45.147 -99.200 -91.000 TYR 198 0.840 -0.805 -53.514 -26.950 -99.200 -91.000 PHE 199 1.000 0.037 -51.231 -35.229 -99.200 -91.000 TYR 203 0.840 -6.602 -50.993 -37.932 -99.200 -91.000 PHE 210 1.000 -0.555 -49.371 -30.448 -99.200 -91.000 TYR 211 0.840 -8.651 -45.741 -37.047 -99.200 -91.000 TYR 230 0.840 -13.763 -54.909 -35.083 -99.200 -91.000 TYR 241 0.840 -8.276 -65.765 -18.831 -99.200 -91.000 PHE 250 1.000 -8.701 -63.709 -5.858 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3a1uA1 MET 16 HA 0.03 0.07 0.40 -0.75 4.52 4.26 3a1uA1 VAL 17 H 0.01 0.65 0.39 -0.55 8.24 8.74 3a1uA1 VAL 17 HA 0.02 0.24 1.04 -0.75 4.13 4.67 3a1uA1 VAL 17 HB -0.03 -0.12 0.07 -0.04 2.12 2.01 3a1uA1 VAL 17 HG13 -0.01 0.01 -0.16 -0.04 0.97 0.77 3a1uA1 VAL 17 HG23 0.05 0.02 -0.15 -0.04 0.95 0.83 3a1uA1 LYS 18 H 0.03 0.25 0.26 -0.55 8.42 8.40 3a1uA1 LYS 18 HA 0.05 0.20 0.96 -0.75 4.32 4.78 3a1uA1 LYS 18 HB2 0.06 0.03 0.03 -0.04 1.87 1.95 3a1uA1 LYS 18 HB3 0.06 0.05 0.28 -0.04 1.79 2.14 3a1uA1 LYS 18 HG2 0.18 -0.02 -0.33 -0.04 1.46 1.24 3a1uA1 LYS 18 HG3 0.16 0.02 -0.18 -0.04 1.46 1.42 3a1uA1 LYS 18 HD2 0.10 -0.01 -0.10 -0.04 1.69 1.64 3a1uA1 LYS 18 HD3 0.10 0.04 -0.09 -0.04 1.68 1.69 3a1uA1 LYS 18 HE2 0.28 -0.06 -0.16 -0.04 2.99 3.01 3a1uA1 LYS 18 HE3 0.18 -0.03 -0.16 -0.04 2.99 2.95 3a1uA1 VAL 19 H 0.09 0.82 0.43 -0.55 8.24 9.04 3a1uA1 VAL 19 HA 0.08 0.34 1.10 -0.75 4.13 4.89 3a1uA1 VAL 19 HB 0.10 -0.01 0.01 -0.04 2.12 2.18 3a1uA1 VAL 19 HG13 0.09 -0.01 -0.26 -0.04 0.97 0.74 3a1uA1 VAL 19 HG23 0.04 -0.00 -0.34 -0.04 0.95 0.61 3a1uA1 ALA 20 H 0.13 0.51 0.40 -0.55 8.40 8.89 3a1uA1 ALA 20 HA 0.13 0.17 1.08 -0.75 4.34 4.97 3a1uA1 ALA 20 HB3 0.29 0.01 0.04 -0.04 1.41 1.70 3a1uA1 LEU 21 H 0.09 0.82 0.43 -0.55 8.37 9.16 3a1uA1 LEU 21 HA 0.08 0.23 1.03 -0.75 4.35 4.93 3a1uA1 LEU 21 HB2 0.06 -0.10 0.28 -0.04 1.64 1.84 3a1uA1 LEU 21 HB3 0.07 -0.06 0.06 -0.04 1.64 1.67 3a1uA1 LEU 21 HG 0.18 0.08 -0.13 -0.04 1.64 1.72 3a1uA1 LEU 21 HD13 0.21 -0.02 -0.09 -0.04 0.93 0.98 3a1uA1 LEU 21 HD23 0.11 0.01 -0.13 -0.04 0.89 0.83 3a1uA1 ALA 22 H 0.06 0.67 0.34 -0.55 8.40 8.93 3a1uA1 ALA 22 HA 0.03 0.19 0.89 -0.75 4.34 4.70 3a1uA1 ALA 22 HB3 0.05 0.01 -0.04 -0.04 1.41 1.39 3a1uA1 GLY 23 H -0.00 0.31 0.18 -0.55 8.43 8.38 3a1uA1 GLY 23 HA2 0.01 0.04 0.37 -0.51 4.01 3.93 3a1uA1 GLY 23 HA3 0.00 0.11 0.58 -0.51 4.01 4.19 3a1uA1 CYS 24 H -0.03 0.11 0.14 -0.55 8.50 8.17 3a1uA1 CYS 24 HA -0.25 0.21 0.39 -0.75 4.58 4.17 3a1uA1 CYS 24 HB2 -0.08 -0.06 -0.03 -0.04 2.97 2.77 3a1uA1 CYS 24 HB3 -0.40 0.04 0.00 -0.04 2.97 2.57 3a1uA1 PRO 25 HA -0.12 -0.04 0.51 -0.51 4.44 4.28 3a1uA1 PRO 25 HB2 -0.12 0.05 0.01 -0.04 2.28 2.19 3a1uA1 PRO 25 HB3 -0.08 0.05 0.06 -0.04 2.02 2.01 3a1uA1 PRO 25 HG2 -0.39 0.05 -0.01 -0.04 2.03 1.65 3a1uA1 PRO 25 HG3 -0.23 0.13 -0.13 -0.04 2.03 1.77 3a1uA1 PRO 25 HD2 -1.57 0.12 0.02 -0.04 3.68 2.21 3a1uA1 PRO 25 HD3 -0.60 0.04 -0.25 -0.04 3.65 2.80 3a1uA1 ASN 26 H -0.05 0.09 0.20 -0.55 8.53 8.23 3a1uA1 ASN 26 HA -0.01 -0.06 0.35 -0.75 4.76 4.28 3a1uA1 ASN 26 HB2 0.00 0.22 -0.29 -0.04 2.88 2.77 3a1uA1 ASN 26 HB3 0.00 0.01 0.13 -0.04 2.79 2.90 3a1uA1 ASN 26 HD21 0.01 0.04 -0.06 -0.04 7.03 6.98 3a1uA1 ASN 26 HD22 0.02 0.08 -0.18 -0.04 7.74 7.62 3a1uA1 VAL 27 H -0.02 0.17 -0.14 -0.55 8.24 7.70 3a1uA1 VAL 27 HA 0.00 0.22 0.74 -0.75 4.13 4.34 3a1uA1 VAL 27 HB 0.01 -0.08 -0.15 -0.04 2.12 1.86 3a1uA1 VAL 27 HG13 -0.01 0.04 -0.15 -0.04 0.97 0.81 3a1uA1 VAL 27 HG23 -0.00 0.08 -0.17 -0.04 0.95 0.82 3a1uA1 GLY 28 H 0.00 -0.06 -0.07 -0.55 8.43 7.76 3a1uA1 GLY 28 HA2 0.01 0.01 0.17 -0.51 4.01 3.69 3a1uA1 GLY 28 HA3 0.02 0.22 0.70 -0.51 4.01 4.44 3a1uA1 LYS 29 H 0.01 0.04 0.01 -0.55 8.42 7.92 3a1uA1 LYS 29 HA 0.04 0.15 0.32 -0.75 4.32 4.08 3a1uA1 LYS 29 HB2 -0.01 -0.08 0.05 -0.04 1.87 1.79 3a1uA1 LYS 29 HB3 0.01 0.13 -0.09 -0.04 1.79 1.80 3a1uA1 LYS 29 HG2 0.02 0.10 -0.19 -0.04 1.46 1.34 3a1uA1 LYS 29 HG3 -0.00 -0.16 -0.10 -0.04 1.46 1.16 3a1uA1 LYS 29 HD2 0.00 0.19 -0.28 -0.04 1.69 1.56 3a1uA1 LYS 29 HD3 -0.01 -0.02 -0.44 -0.04 1.68 1.17 3a1uA1 LYS 29 HE2 -0.03 -0.06 -0.09 -0.04 2.99 2.77 3a1uA1 LYS 29 HE3 -0.03 0.23 -0.34 -0.04 2.99 2.81 3a1uA1 THR 30 H 0.01 0.05 -0.10 -0.55 8.28 7.69 3a1uA1 THR 30 HA 0.06 0.17 0.30 -0.75 4.39 4.16 3a1uA1 THR 30 HB 0.00 -0.05 0.02 -0.04 4.32 4.25 3a1uA1 THR 30 HG23 0.02 0.04 -0.10 -0.04 1.22 1.13 3a1uA1 SER 31 H 0.04 -0.02 -0.35 -0.55 8.46 7.58 3a1uA1 SER 31 HA 0.05 0.13 0.37 -0.75 4.49 4.29 3a1uA1 SER 31 HB2 0.02 0.03 0.05 -0.04 3.95 4.01 3a1uA1 SER 31 HB3 0.02 0.01 -0.02 -0.04 3.93 3.90 3a1uA1 LEU 32 H 0.05 0.42 -0.27 -0.55 8.37 8.03 3a1uA1 LEU 32 HA 0.01 -0.01 0.41 -0.75 4.35 4.01 3a1uA1 LEU 32 HB2 0.04 -0.05 0.04 -0.04 1.64 1.62 3a1uA1 LEU 32 HB3 0.07 0.16 0.09 -0.04 1.64 1.91 3a1uA1 LEU 32 HG 0.02 0.07 -0.25 -0.04 1.64 1.44 3a1uA1 LEU 32 HD13 -0.01 -0.03 -0.11 -0.04 0.93 0.74 3a1uA1 LEU 32 HD23 0.04 -0.00 -0.13 -0.04 0.89 0.76 3a1uA1 PHE 33 H 0.20 0.56 -0.09 -0.55 8.34 8.46 3a1uA1 PHE 33 HA 0.00 0.04 0.35 -0.75 4.62 4.26 3a1uA1 PHE 33 HB2 0.01 0.01 0.00 -0.04 3.15 3.13 3a1uA1 PHE 33 HB3 -0.00 0.06 0.13 -0.04 3.06 3.21 3a1uA1 PHE 33 HD2 0.01 0.00 -0.24 -0.04 7.28 7.01 3a1uA1 PHE 33 HE2 -0.01 0.09 -0.25 -0.04 7.38 7.17 3a1uA1 PHE 33 HZ -0.04 0.05 -0.67 -0.04 7.32 6.62 3a1uA1 ASN 34 H 0.18 0.69 -0.14 -0.55 8.53 8.71 3a1uA1 ASN 34 HA -0.03 0.10 0.43 -0.75 4.76 4.50 3a1uA1 ASN 34 HB2 0.05 0.03 0.12 -0.04 2.88 3.04 3a1uA1 ASN 34 HB3 0.03 -0.01 -0.02 -0.04 2.79 2.74 3a1uA1 ASN 34 HD21 0.07 -0.05 -0.09 -0.04 7.03 6.92 3a1uA1 ASN 34 HD22 0.05 -0.05 -0.07 -0.04 7.74 7.63 3a1uA1 ALA 35 H -0.02 0.47 -0.19 -0.55 8.40 8.11 3a1uA1 ALA 35 HA -0.06 0.02 0.39 -0.75 4.34 3.94 3a1uA1 ALA 35 HB3 -0.05 -0.00 0.12 -0.04 1.41 1.43 3a1uA1 LEU 36 H -0.19 0.32 -0.50 -0.55 8.37 7.45 3a1uA1 LEU 36 HA -0.42 0.07 0.60 -0.75 4.35 3.84 3a1uA1 LEU 36 HB2 -0.31 0.09 0.03 -0.04 1.64 1.41 3a1uA1 LEU 36 HB3 -0.96 -0.03 -0.10 -0.04 1.64 0.52 3a1uA1 LEU 36 HG -0.19 0.08 -0.09 -0.04 1.64 1.40 3a1uA1 LEU 36 HD13 -0.07 -0.03 -0.19 -0.04 0.93 0.60 3a1uA1 LEU 36 HD23 -0.40 -0.02 -0.11 -0.04 0.89 0.32 3a1uA1 THR 37 H -0.30 0.42 0.00 -0.55 8.28 7.85 3a1uA1 THR 37 HA -0.05 0.20 0.66 -0.75 4.39 4.45 3a1uA1 THR 37 HB -0.17 0.14 -0.01 -0.04 4.32 4.24 3a1uA1 THR 37 HG23 -0.38 -0.03 -0.21 -0.04 1.22 0.56 3a1uA1 GLY 38 H -0.12 0.49 -0.01 -0.55 8.43 8.24 3a1uA1 GLY 38 HA2 -0.04 0.08 0.33 -0.51 4.01 3.87 3a1uA1 GLY 38 HA3 -0.03 -0.03 0.45 -0.51 4.01 3.88 3a1uA1 THR 39 H 0.00 0.13 0.25 -0.55 8.28 8.11 3a1uA1 THR 39 HA 0.03 0.13 0.63 -0.75 4.39 4.42 3a1uA1 THR 39 HB 0.02 0.01 0.18 -0.04 4.32 4.49 3a1uA1 THR 39 HG23 0.01 -0.01 0.02 -0.04 1.22 1.20 3a1uA1 LYS 40 H 0.01 0.51 -0.11 -0.55 8.42 8.27 3a1uA1 LYS 40 HA 0.04 0.06 0.62 -0.75 4.32 4.29 3a1uA1 LYS 40 HB2 0.03 0.29 0.43 -0.04 1.87 2.58 3a1uA1 LYS 40 HB3 0.05 -0.07 0.26 -0.04 1.79 1.99 3a1uA1 GLN 41 H 0.10 0.61 0.15 -0.55 8.47 8.79 3a1uA1 GLN 41 HA 0.21 0.18 0.92 -0.75 4.36 4.92 3a1uA1 GLN 41 HB2 0.35 -0.02 -0.04 -0.04 2.15 2.40 3a1uA1 GLN 41 HB3 0.04 0.01 -0.37 -0.04 2.02 1.67 3a1uA1 GLN 41 HG2 0.08 0.02 -0.38 -0.04 2.40 2.08 3a1uA1 GLN 41 HG3 0.14 -0.02 -0.29 -0.04 2.39 2.17 3a1uA1 GLN 41 HE21 0.19 -0.17 -0.12 -0.04 6.97 6.83 3a1uA1 GLN 41 HE22 0.01 0.31 -0.16 -0.04 7.69 7.80 3a1uA1 TYR 42 H 0.05 0.66 0.42 -0.55 8.29 8.88 3a1uA1 TYR 42 HA 0.02 0.09 0.68 -0.75 4.56 4.59 3a1uA1 TYR 42 HB2 -0.01 -0.01 0.13 -0.04 3.06 3.13 3a1uA1 TYR 42 HB3 0.01 0.07 -0.19 -0.04 2.98 2.82 3a1uA1 TYR 42 HD2 -0.01 0.05 -0.19 -0.04 7.15 6.96 3a1uA1 TYR 42 HE2 -0.04 -0.01 -0.16 -0.04 6.85 6.60 3a1uA1 VAL 43 H 0.07 0.20 0.22 -0.55 8.24 8.18 3a1uA1 VAL 43 HA -0.30 0.30 1.18 -0.75 4.13 4.56 3a1uA1 VAL 43 HB -0.10 0.05 0.05 -0.04 2.12 2.08 3a1uA1 VAL 43 HG13 -0.08 -0.02 -0.12 -0.04 0.97 0.71 3a1uA1 VAL 43 HG23 -0.01 -0.01 0.05 -0.04 0.95 0.94 3a1uA1 ALA 44 H -0.28 0.73 0.35 -0.55 8.40 8.65 3a1uA1 ALA 44 HA -0.03 0.12 0.58 -0.75 4.34 4.25 3a1uA1 ALA 44 HB3 -0.03 0.00 0.06 -0.04 1.41 1.40 3a1uA1 ASN 45 H -0.08 0.18 0.15 -0.55 8.53 8.24 3a1uA1 ASN 45 HA -0.09 0.19 0.93 -0.75 4.76 5.04 3a1uA1 ASN 45 HB2 0.04 0.17 0.01 -0.04 2.88 3.06 3a1uA1 ASN 45 HB3 -0.00 -0.09 -0.04 -0.04 2.79 2.62 3a1uA1 ASN 45 HD21 0.04 -0.22 -0.10 -0.04 7.03 6.71 3a1uA1 ASN 45 HD22 0.06 0.64 0.06 -0.04 7.74 8.45 3a1uA1 TRP 46 H 0.15 0.51 0.06 -0.55 7.97 8.14 3a1uA1 TRP 46 HA -0.01 0.11 0.62 -0.75 4.62 4.58 3a1uA1 TRP 46 HB2 -0.01 -0.10 -0.01 -0.04 3.23 3.07 3a1uA1 TRP 46 HB3 0.00 0.07 -0.02 -0.04 3.23 3.24 3a1uA1 TRP 46 HD1 -0.05 0.03 -0.44 -0.04 7.22 6.72 3a1uA1 TRP 46 HE1 -0.10 0.13 0.05 -0.04 10.20 10.24 3a1uA1 TRP 46 HE3 0.02 0.06 0.01 -0.04 7.59 7.64 3a1uA1 TRP 46 HZ2 -0.20 -0.00 -0.08 -0.04 7.44 7.12 3a1uA1 TRP 46 HZ3 0.02 0.02 -0.04 -0.04 7.13 7.09 3a1uA1 TRP 46 HH2 -0.62 -0.01 -0.07 -0.04 7.19 6.44 3a1uA1 PRO 47 HA 0.09 0.01 0.36 -0.51 4.44 4.38 3a1uA1 PRO 47 HB2 0.13 0.02 0.05 -0.04 2.28 2.45 3a1uA1 PRO 47 HB3 0.09 0.03 0.06 -0.04 2.02 2.17 3a1uA1 PRO 47 HG2 0.19 0.06 0.06 -0.04 2.03 2.30 3a1uA1 PRO 47 HG3 0.11 0.06 0.09 -0.04 2.03 2.25 3a1uA1 PRO 47 HD2 0.48 0.08 0.15 -0.04 3.68 4.35 3a1uA1 PRO 47 HD3 0.20 0.16 0.23 -0.04 3.65 4.21 3a1uA1 GLY 48 H 0.07 0.14 0.16 -0.55 8.43 8.25 3a1uA1 GLY 48 HA2 0.05 -0.02 0.34 -0.51 4.01 3.87 3a1uA1 GLY 48 HA3 0.06 0.10 0.36 -0.51 4.01 4.02 3a1uA1 VAL 49 H 0.10 0.53 -0.38 -0.55 8.24 7.94 3a1uA1 VAL 49 HA 0.04 0.16 0.79 -0.75 4.13 4.37 3a1uA1 VAL 49 HB 0.05 -0.22 0.14 -0.04 2.12 2.04 3a1uA1 VAL 49 HG13 0.02 0.02 -0.22 -0.04 0.97 0.76 3a1uA1 VAL 49 HG23 0.13 0.04 -0.21 -0.04 0.95 0.88 3a1uA1 THR 50 H 0.04 0.09 0.14 -0.55 8.28 8.00 3a1uA1 THR 50 HA 0.04 0.26 0.80 -0.75 4.39 4.74 3a1uA1 THR 50 HB 0.02 0.02 0.11 -0.04 4.32 4.43 3a1uA1 THR 50 HG23 0.02 0.01 -0.06 -0.04 1.22 1.16 3a1uA1 VAL 51 H 0.09 0.00 -0.10 -0.55 8.24 7.68 3a1uA1 VAL 51 HA 0.07 0.01 0.42 -0.75 4.13 3.88 3a1uA1 VAL 51 HB 0.16 0.02 0.04 -0.04 2.12 2.30 3a1uA1 VAL 51 HG13 0.13 0.04 -0.06 -0.04 0.97 1.03 3a1uA1 VAL 51 HG23 0.03 -0.03 0.03 -0.04 0.95 0.93 3a1uA1 GLU 52 H 0.07 0.02 0.20 -0.55 8.60 8.34 3a1uA1 GLU 52 HA -0.04 0.28 0.49 -0.75 4.29 4.26 3a1uA1 GLU 52 HB2 -0.02 0.03 0.11 -0.04 2.09 2.16 3a1uA1 GLU 52 HB3 0.01 -0.12 0.17 -0.04 1.99 2.01 3a1uA1 GLU 52 HG2 -0.10 -0.05 -0.72 -0.04 2.34 1.44 3a1uA1 GLU 52 HG3 -0.11 0.09 -0.13 -0.04 2.34 2.14 3a1uA1 LYS 53 H -0.31 0.82 0.24 -0.55 8.42 8.61 3a1uA1 LYS 53 HA -0.47 0.15 0.84 -0.75 4.32 4.09 3a1uA1 LYS 53 HB2 -2.37 -0.01 -0.21 -0.04 1.87 -0.76 3a1uA1 LYS 53 HB3 -0.80 -0.05 -0.29 -0.04 1.79 0.62 3a1uA1 LYS 53 HG2 -0.78 -0.01 -0.44 -0.04 1.46 0.19 3a1uA1 LYS 53 HG3 -1.65 0.01 -0.09 -0.04 1.46 -0.32 3a1uA1 LYS 53 HD2 -0.88 0.01 -0.12 -0.04 1.69 0.65 3a1uA1 LYS 53 HD3 -1.58 -0.00 -0.12 -0.04 1.68 -0.06 3a1uA1 LYS 53 HE2 -0.32 0.03 -0.09 -0.04 2.99 2.57 3a1uA1 LYS 53 HE3 -0.49 -0.00 -0.20 -0.04 2.99 2.25 3a1uA1 LYS 54 H -0.27 0.28 0.12 -0.55 8.42 7.99 3a1uA1 LYS 54 HA -0.38 0.29 1.10 -0.75 4.32 4.57 3a1uA1 LYS 54 HB2 -0.27 -0.04 -0.03 -0.04 1.87 1.49 3a1uA1 LYS 54 HB3 -0.46 -0.02 0.15 -0.04 1.79 1.42 3a1uA1 LYS 54 HG2 -0.98 -0.01 -0.24 -0.04 1.46 0.19 3a1uA1 LYS 54 HG3 -0.23 0.11 -0.03 -0.04 1.46 1.27 3a1uA1 LYS 54 HD2 -0.48 -0.08 -0.07 -0.04 1.69 1.02 3a1uA1 LYS 54 HD3 -0.25 0.01 -0.12 -0.04 1.68 1.28 3a1uA1 LYS 54 HE2 -0.07 0.05 -0.12 -0.04 2.99 2.82 3a1uA1 LYS 54 HE3 -0.15 -0.00 -0.08 -0.04 2.99 2.71 3a1uA1 GLU 55 H -0.42 0.62 0.38 -0.55 8.60 8.63 3a1uA1 GLU 55 HA 0.04 0.31 1.11 -0.75 4.29 5.00 3a1uA1 GLU 55 HB2 -0.31 -0.06 -0.22 -0.04 2.09 1.46 3a1uA1 GLU 55 HB3 -0.48 -0.03 0.01 -0.04 1.99 1.45 3a1uA1 GLU 55 HG2 0.15 -0.01 -0.10 -0.04 2.34 2.35 3a1uA1 GLU 55 HG3 0.05 0.19 0.11 -0.04 2.34 2.64 3a1uA1 GLY 56 H 0.25 0.63 0.45 -0.55 8.43 9.21 3a1uA1 GLY 56 HA2 0.17 0.14 0.85 -0.51 4.01 4.66 3a1uA1 GLY 56 HA3 -0.00 0.02 0.43 -0.51 4.01 3.95 3a1uA1 VAL 57 H 0.05 0.68 0.39 -0.55 8.24 8.81 3a1uA1 VAL 57 HA 0.02 0.30 1.07 -0.75 4.13 4.76 3a1uA1 VAL 57 HB 0.04 -0.04 0.02 -0.04 2.12 2.10 3a1uA1 VAL 57 HG13 -0.02 0.00 -0.15 -0.04 0.97 0.76 3a1uA1 VAL 57 HG23 0.06 -0.02 -0.26 -0.04 0.95 0.69 3a1uA1 PHE 58 H -0.24 0.59 0.36 -0.55 8.34 8.50 3a1uA1 PHE 58 HA 0.00 0.12 0.55 -0.75 4.62 4.54 3a1uA1 PHE 58 HB2 0.01 -0.03 0.22 -0.04 3.15 3.30 3a1uA1 PHE 58 HB3 -0.05 0.13 0.06 -0.04 3.06 3.16 3a1uA1 PHE 58 HD2 -0.01 0.03 -0.32 -0.04 7.28 6.94 3a1uA1 PHE 58 HE2 -0.04 -0.05 -0.19 -0.04 7.38 7.05 3a1uA1 PHE 58 HZ -0.05 -0.04 -0.15 -0.04 7.32 7.04 3a1uA1 THR 59 H 0.23 0.19 0.21 -0.55 8.28 8.36 3a1uA1 THR 59 HA 0.02 0.43 1.08 -0.75 4.39 5.17 3a1uA1 THR 59 HB 0.06 -0.05 -0.03 -0.04 4.32 4.25 3a1uA1 THR 59 HG23 0.02 0.02 -0.12 -0.04 1.22 1.10 3a1uA1 TYR 60 H 0.19 0.60 0.09 -0.55 8.29 8.61 3a1uA1 TYR 60 HA 0.14 0.07 0.72 -0.75 4.56 4.74 3a1uA1 TYR 60 HB2 0.33 0.08 -0.15 -0.04 3.06 3.27 3a1uA1 TYR 60 HB3 0.15 0.03 -0.03 -0.04 2.98 3.09 3a1uA1 TYR 60 HD2 0.07 0.04 -0.06 -0.04 7.15 7.15 3a1uA1 TYR 60 HE2 0.03 0.00 -0.10 -0.04 6.85 6.74 3a1uA1 LYS 61 H -0.22 0.16 0.10 -0.55 8.42 7.90 3a1uA1 LYS 61 HA -0.16 0.03 0.34 -0.75 4.32 3.78 3a1uA1 LYS 61 HB2 -0.23 0.15 -0.14 -0.04 1.87 1.61 3a1uA1 LYS 61 HB3 -0.04 0.05 0.26 -0.04 1.79 2.02 3a1uA1 LYS 61 HG2 -0.26 0.01 0.06 -0.04 1.46 1.22 3a1uA1 LYS 61 HG3 -1.05 -0.06 -0.05 -0.04 1.46 0.25 3a1uA1 LYS 61 HD2 -0.16 0.03 -0.05 -0.04 1.69 1.47 3a1uA1 LYS 61 HD3 -0.05 0.04 0.02 -0.04 1.68 1.64 3a1uA1 LYS 61 HE2 -0.07 -0.01 0.00 -0.04 2.99 2.87 3a1uA1 LYS 61 HE3 -0.06 -0.04 -0.02 -0.04 2.99 2.83 3a1uA1 GLY 62 H -0.01 0.02 -0.32 -0.55 8.43 7.58 3a1uA1 GLY 62 HA2 -0.04 -0.02 0.26 -0.51 4.01 3.70 3a1uA1 GLY 62 HA3 -0.11 0.13 0.40 -0.51 4.01 3.92 3a1uA1 TYR 63 H 0.20 0.45 -0.63 -0.55 8.29 7.75 3a1uA1 TYR 63 HA -0.01 0.11 0.49 -0.75 4.56 4.39 3a1uA1 TYR 63 HB2 0.07 0.05 0.08 -0.04 3.06 3.22 3a1uA1 TYR 63 HB3 -0.00 0.00 -0.06 -0.04 2.98 2.88 3a1uA1 TYR 63 HD2 0.01 0.11 0.03 -0.04 7.15 7.26 3a1uA1 TYR 63 HE2 0.01 -0.00 -0.00 -0.04 6.85 6.82 3a1uA1 THR 64 H 0.06 0.27 0.18 -0.55 8.28 8.25 3a1uA1 THR 64 HA -0.05 0.20 0.99 -0.75 4.39 4.77 3a1uA1 THR 64 HB -0.01 0.02 0.21 -0.04 4.32 4.51 3a1uA1 THR 64 HG23 -0.03 -0.01 -0.14 -0.04 1.22 1.00 3a1uA1 ILE 65 H -0.35 0.73 0.27 -0.55 8.25 8.35 3a1uA1 ILE 65 HA -0.14 0.23 1.03 -0.75 4.18 4.55 3a1uA1 ILE 65 HB -1.47 -0.04 0.06 -0.04 1.89 0.40 3a1uA1 ILE 65 HG12 -0.13 0.06 -0.16 -0.04 1.49 1.22 3a1uA1 ILE 65 HG13 -0.17 -0.10 -0.39 -0.04 1.21 0.50 3a1uA1 ILE 65 HG23 -0.14 -0.00 -0.22 -0.04 0.93 0.53 3a1uA1 ILE 65 HD13 -0.11 -0.01 -0.13 -0.04 0.88 0.59 3a1uA1 ASN 66 H -0.04 0.98 0.46 -0.55 8.53 9.38 3a1uA1 ASN 66 HA 0.01 0.20 0.92 -0.75 4.76 5.13 3a1uA1 ASN 66 HB2 0.02 0.01 0.00 -0.04 2.88 2.87 3a1uA1 ASN 66 HB3 0.05 -0.11 0.15 -0.04 2.79 2.84 3a1uA1 ASN 66 HD21 0.09 -0.06 -0.09 -0.04 7.03 6.93 3a1uA1 ASN 66 HD22 0.04 -0.02 -0.04 -0.04 7.74 7.68 3a1uA1 LEU 67 H 0.11 0.86 0.43 -0.55 8.37 9.22 3a1uA1 LEU 67 HA 0.16 0.29 0.97 -0.75 4.35 5.01 3a1uA1 LEU 67 HB2 0.15 0.06 -0.11 -0.04 1.64 1.70 3a1uA1 LEU 67 HB3 0.33 -0.10 -0.07 -0.04 1.64 1.76 3a1uA1 LEU 67 HG 0.26 -0.04 -0.15 -0.04 1.64 1.67 3a1uA1 LEU 67 HD13 0.22 0.03 -0.22 -0.04 0.93 0.93 3a1uA1 LEU 67 HD23 0.07 -0.02 -0.17 -0.04 0.89 0.74 3a1uA1 ILE 68 H 0.13 0.70 0.45 -0.55 8.25 8.99 3a1uA1 ILE 68 HA -0.01 0.27 1.10 -0.75 4.18 4.79 3a1uA1 ILE 68 HB -0.03 -0.03 0.19 -0.04 1.89 1.98 3a1uA1 ILE 68 HG12 0.03 -0.01 -0.29 -0.04 1.49 1.18 3a1uA1 ILE 68 HG13 -0.12 -0.02 -0.10 -0.04 1.21 0.94 3a1uA1 ILE 68 HG23 -0.20 -0.01 -0.19 -0.04 0.93 0.49 3a1uA1 ILE 68 HD13 -0.18 0.02 -0.04 -0.04 0.88 0.64 3a1uA1 ASP 69 H -0.22 0.69 0.22 -0.55 8.40 8.55 3a1uA1 ASP 69 HA -0.05 0.05 0.77 -0.75 4.63 4.63 3a1uA1 ASP 69 HB2 -0.94 -0.01 -0.06 -0.04 2.71 1.66 3a1uA1 ASP 69 HB3 -0.57 0.01 0.17 -0.04 2.70 2.27 3a1uA1 LEU 70 H 0.01 0.48 0.29 -0.55 8.37 8.61 3a1uA1 LEU 70 HA 0.13 0.07 0.33 -0.75 4.35 4.13 3a1uA1 LEU 70 HB2 0.02 0.13 0.23 -0.04 1.64 1.97 3a1uA1 LEU 70 HB3 -0.02 0.02 0.10 -0.04 1.64 1.69 3a1uA1 LEU 70 HG 0.05 -0.02 -0.03 -0.04 1.64 1.60 3a1uA1 LEU 70 HD13 0.11 -0.02 -0.09 -0.04 0.93 0.89 3a1uA1 LEU 70 HD23 -0.02 -0.01 -0.08 -0.04 0.89 0.74 3a1uA1 PRO 71 HA -0.02 -0.03 0.55 -0.51 4.44 4.44 3a1uA1 PRO 71 HB2 -0.09 0.04 0.02 -0.04 2.28 2.21 3a1uA1 PRO 71 HB3 -0.05 -0.06 0.15 -0.04 2.02 2.02 3a1uA1 PRO 71 HG2 -0.25 0.02 0.13 -0.04 2.03 1.88 3a1uA1 PRO 71 HG3 0.01 0.10 0.11 -0.04 2.03 2.21 3a1uA1 PRO 71 HD2 -0.17 0.07 0.18 -0.04 3.68 3.72 3a1uA1 PRO 71 HD3 0.10 0.20 0.20 -0.04 3.65 4.10 3a1uA1 GLY 72 H -0.05 0.01 0.17 -0.55 8.43 8.01 3a1uA1 GLY 72 HA2 -0.08 0.37 0.48 -0.51 4.01 4.27 3a1uA1 GLY 72 HA3 -0.10 -0.17 0.19 -0.51 4.01 3.42 3a1uA1 THR 73 H -0.13 0.61 0.29 -0.55 8.28 8.50 3a1uA1 THR 73 HA -0.07 0.03 0.89 -0.75 4.39 4.47 3a1uA1 THR 73 HB 0.01 0.15 -0.03 -0.04 4.32 4.41 3a1uA1 THR 73 HG23 -0.04 0.03 -0.44 -0.04 1.22 0.73 3a1uA1 TYR 74 H 0.06 0.11 0.18 -0.55 8.29 8.09 3a1uA1 TYR 74 HA 0.04 0.10 0.71 -0.75 4.56 4.66 3a1uA1 TYR 74 HB2 0.00 -0.03 0.12 -0.04 3.06 3.11 3a1uA1 TYR 74 HB3 -0.01 0.04 0.05 -0.04 2.98 3.02 3a1uA1 TYR 74 HD2 -0.01 -0.00 0.06 -0.04 7.15 7.16 3a1uA1 TYR 74 HE2 -0.01 0.01 0.01 -0.04 6.85 6.81 3a1uA1 SER 75 H 0.13 0.10 0.06 -0.55 8.46 8.21 3a1uA1 SER 75 HA 0.20 0.25 0.63 -0.75 4.49 4.81 3a1uA1 SER 75 HB2 0.17 0.07 -0.23 -0.04 3.95 3.93 3a1uA1 SER 75 HB3 0.12 -0.11 -0.06 -0.04 3.93 3.84 3a1uA1 LEU 76 H 0.10 0.23 -0.01 -0.55 8.37 8.15 3a1uA1 LEU 76 HA 0.08 0.18 0.96 -0.75 4.35 4.82 3a1uA1 LEU 76 HB2 0.10 0.02 0.11 -0.04 1.64 1.83 3a1uA1 LEU 76 HB3 0.11 0.09 0.12 -0.04 1.64 1.91 3a1uA1 LEU 76 HG 0.07 -0.14 -0.42 -0.04 1.64 1.12 3a1uA1 LEU 76 HD13 0.06 0.02 -0.14 -0.04 0.93 0.83 3a1uA1 LEU 76 HD23 0.04 0.02 -0.09 -0.04 0.89 0.82 3a1uA1 GLY 77 H 0.08 0.02 -0.28 -0.55 8.43 7.70 3a1uA1 GLY 77 HA2 0.09 0.22 0.64 -0.51 4.01 4.46 3a1uA1 GLY 77 HA3 0.08 -0.06 0.32 -0.51 4.01 3.84 3a1uA1 TYR 78 H 0.14 0.15 0.05 -0.55 8.29 8.07 3a1uA1 TYR 78 HA 0.02 0.21 0.60 -0.75 4.56 4.63 3a1uA1 TYR 78 HB2 0.07 -0.00 -0.25 -0.04 3.06 2.84 3a1uA1 TYR 78 HB3 0.04 -0.04 0.15 -0.04 2.98 3.09 3a1uA1 TYR 78 HD2 0.03 0.08 0.01 -0.04 7.15 7.22 3a1uA1 TYR 78 HE2 -0.00 0.07 -0.01 -0.04 6.85 6.87 3a1uA1 SER 79 H 0.01 -0.07 0.01 -0.55 8.46 7.86 3a1uA1 SER 79 HA -0.02 0.31 0.97 -0.75 4.49 4.99 3a1uA1 SER 79 HB2 0.01 -0.10 0.12 -0.04 3.95 3.94 3a1uA1 SER 79 HB3 -0.00 0.07 0.03 -0.04 3.93 3.99 3a1uA1 SER 80 H -0.03 -0.05 0.11 -0.55 8.46 7.94 3a1uA1 SER 80 HA -0.05 0.24 0.66 -0.75 4.49 4.58 3a1uA1 SER 80 HB2 -0.01 0.09 0.10 -0.04 3.95 4.09 3a1uA1 SER 80 HB3 -0.02 -0.09 0.12 -0.04 3.93 3.90 3a1uA1 ILE 81 H -0.06 0.20 0.18 -0.55 8.25 8.02 3a1uA1 ILE 81 HA -0.14 0.15 0.24 -0.75 4.18 3.68 3a1uA1 ILE 81 HB -0.06 0.09 0.13 -0.04 1.89 2.01 3a1uA1 ILE 81 HG12 -0.03 -0.01 0.01 -0.04 1.49 1.42 3a1uA1 ILE 81 HG13 -0.09 -0.01 -0.09 -0.04 1.21 0.98 3a1uA1 ILE 81 HG23 -0.04 0.00 0.06 -0.04 0.93 0.91 3a1uA1 ILE 81 HD13 -0.08 0.03 0.00 -0.04 0.88 0.79 3a1uA1 ASP 82 H -0.06 0.06 -0.10 -0.55 8.40 7.75 3a1uA1 ASP 82 HA -0.11 0.12 0.49 -0.75 4.63 4.38 3a1uA1 ASP 82 HB2 -0.06 0.20 -0.06 -0.04 2.71 2.75 3a1uA1 ASP 82 HB3 -0.05 0.01 0.12 -0.04 2.70 2.73 3a1uA1 GLU 83 H -0.05 0.01 -0.20 -0.55 8.60 7.82 3a1uA1 GLU 83 HA -0.03 0.11 0.41 -0.75 4.29 4.03 3a1uA1 GLU 83 HB2 -0.02 -0.05 0.02 -0.04 2.09 1.99 3a1uA1 GLU 83 HB3 0.03 0.09 -0.02 -0.04 1.99 2.05 3a1uA1 GLU 83 HG2 0.03 0.24 0.16 -0.04 2.34 2.73 3a1uA1 GLU 83 HG3 0.01 -0.10 0.09 -0.04 2.34 2.30 3a1uA1 LYS 84 H -0.16 0.46 -0.22 -0.55 8.42 7.95 3a1uA1 LYS 84 HA -0.18 0.08 0.37 -0.75 4.32 3.84 3a1uA1 LYS 84 HB2 -0.27 0.03 0.03 -0.04 1.87 1.61 3a1uA1 LYS 84 HB3 -0.42 0.04 -0.11 -0.04 1.79 1.26 3a1uA1 LYS 84 HG2 -1.68 0.01 -0.13 -0.04 1.46 -0.38 3a1uA1 LYS 84 HG3 -0.43 -0.11 -0.36 -0.04 1.46 0.52 3a1uA1 LYS 84 HD2 -0.26 -0.04 -0.45 -0.04 1.69 0.90 3a1uA1 LYS 84 HD3 -0.35 0.01 -0.15 -0.04 1.68 1.15 3a1uA1 LYS 84 HE2 -0.72 -0.01 -0.10 -0.04 2.99 2.12 3a1uA1 LYS 84 HE3 -0.32 0.15 -0.24 -0.04 2.99 2.55 3a1uA1 ILE 85 H -0.21 0.51 -0.16 -0.55 8.25 7.83 3a1uA1 ILE 85 HA -0.34 0.06 0.38 -0.75 4.18 3.52 3a1uA1 ILE 85 HB -0.41 0.06 0.21 -0.04 1.89 1.71 3a1uA1 ILE 85 HG12 -0.38 0.02 -0.01 -0.04 1.49 1.08 3a1uA1 ILE 85 HG13 -0.24 0.03 0.07 -0.04 1.21 1.02 3a1uA1 ILE 85 HG23 -1.62 -0.00 -0.12 -0.04 0.93 -0.85 3a1uA1 ILE 85 HD13 -0.21 -0.04 -0.06 -0.04 0.88 0.54 3a1uA1 ALA 86 H -0.20 0.57 -0.03 -0.55 8.40 8.19 3a1uA1 ALA 86 HA -0.16 0.00 0.36 -0.75 4.34 3.79 3a1uA1 ALA 86 HB3 -0.05 0.01 0.07 -0.04 1.41 1.39 3a1uA1 ARG 87 H 0.00 0.63 -0.15 -0.55 8.46 8.39 3a1uA1 ARG 87 HA 0.05 0.01 0.36 -0.75 4.34 4.02 3a1uA1 ARG 87 HB2 0.12 0.03 0.11 -0.04 1.90 2.11 3a1uA1 ARG 87 HB3 0.21 0.03 0.03 -0.04 1.80 2.03 3a1uA1 ARG 87 HG2 0.15 -0.02 -0.09 -0.04 1.67 1.67 3a1uA1 ARG 87 HG3 0.12 -0.04 0.02 -0.04 1.67 1.73 3a1uA1 ARG 87 HD2 0.23 -0.01 -0.01 -0.04 3.22 3.39 3a1uA1 ARG 87 HD3 0.19 0.09 -0.12 -0.04 3.22 3.35 3a1uA1 ASP 88 H 0.06 0.65 -0.08 -0.55 8.40 8.49 3a1uA1 ASP 88 HA 0.06 0.01 0.46 -0.75 4.63 4.41 3a1uA1 ASP 88 HB2 -0.01 0.13 0.17 -0.04 2.71 2.95 3a1uA1 ASP 88 HB3 0.05 -0.03 -0.04 -0.04 2.70 2.64 3a1uA1 TYR 89 H 0.01 0.56 -0.23 -0.55 8.29 8.08 3a1uA1 TYR 89 HA 0.03 0.03 0.43 -0.75 4.56 4.30 3a1uA1 TYR 89 HB2 -0.20 0.00 0.07 -0.04 3.06 2.89 3a1uA1 TYR 89 HB3 -0.08 0.08 0.10 -0.04 2.98 3.04 3a1uA1 TYR 89 HD2 0.19 0.04 -0.11 -0.04 7.15 7.23 3a1uA1 TYR 89 HE2 0.14 0.01 -0.07 -0.04 6.85 6.89 3a1uA1 LEU 90 H 0.07 0.53 -0.04 -0.55 8.37 8.38 3a1uA1 LEU 90 HA -0.05 -0.01 0.36 -0.75 4.35 3.90 3a1uA1 LEU 90 HB2 0.01 0.04 0.13 -0.04 1.64 1.79 3a1uA1 LEU 90 HB3 -0.02 0.00 -0.03 -0.04 1.64 1.55 3a1uA1 LEU 90 HG 0.11 0.09 0.04 -0.04 1.64 1.84 3a1uA1 LEU 90 HD13 0.04 -0.04 -0.12 -0.04 0.93 0.76 3a1uA1 LEU 90 HD23 0.08 -0.02 -0.08 -0.04 0.89 0.83 3a1uA1 LEU 91 H -0.02 0.48 -0.22 -0.55 8.37 8.06 3a1uA1 LEU 91 HA -0.07 0.16 0.62 -0.75 4.35 4.31 3a1uA1 LEU 91 HB2 0.02 0.03 0.07 -0.04 1.64 1.71 3a1uA1 LEU 91 HB3 0.01 -0.03 -0.02 -0.04 1.64 1.56 3a1uA1 LEU 91 HG -0.00 -0.01 -0.03 -0.04 1.64 1.56 3a1uA1 LEU 91 HD13 0.27 -0.04 -0.09 -0.04 0.93 1.03 3a1uA1 LEU 91 HD23 -0.21 0.01 -0.03 -0.04 0.89 0.62 3a1uA1 LYS 92 H -0.07 0.44 -0.03 -0.55 8.42 8.20 3a1uA1 LYS 92 HA -0.04 0.22 0.91 -0.75 4.32 4.65 3a1uA1 LYS 92 HB2 0.00 0.11 0.08 -0.04 1.87 2.03 3a1uA1 LYS 92 HB3 -0.00 -0.08 0.13 -0.04 1.79 1.80 3a1uA1 LYS 92 HG2 -0.02 0.01 -0.07 -0.04 1.46 1.33 3a1uA1 LYS 92 HG3 -0.02 -0.09 -0.23 -0.04 1.46 1.08 3a1uA1 LYS 92 HD2 0.02 -0.02 0.03 -0.04 1.69 1.68 3a1uA1 LYS 92 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.60 3a1uA1 LYS 92 HE2 -0.08 0.01 -0.05 -0.04 2.99 2.82 3a1uA1 LYS 92 HE3 -0.07 -0.01 -0.07 -0.04 2.99 2.80 3a1uA1 GLY 93 H -0.25 0.35 -0.05 -0.55 8.43 7.93 3a1uA1 GLY 93 HA2 -0.10 0.05 0.59 -0.51 4.01 4.03 3a1uA1 GLY 93 HA3 -0.73 -0.05 0.41 -0.51 4.01 3.14 3a1uA1 ASP 94 H -0.16 0.02 0.07 -0.55 8.40 7.78 3a1uA1 ASP 94 HA -0.06 0.36 0.87 -0.75 4.63 5.05 3a1uA1 ASP 94 HB2 0.02 0.02 0.14 -0.04 2.71 2.85 3a1uA1 ASP 94 HB3 0.01 0.04 -0.07 -0.04 2.70 2.63 3a1uA1 ALA 95 H -0.23 0.09 -0.18 -0.55 8.40 7.53 3a1uA1 ALA 95 HA 0.09 -0.03 0.44 -0.75 4.34 4.09 3a1uA1 ALA 95 HB3 0.11 0.02 -0.04 -0.04 1.41 1.46 3a1uA1 ASP 96 H 0.02 0.45 0.43 -0.55 8.40 8.76 3a1uA1 ASP 96 HA -0.03 0.14 0.70 -0.75 4.63 4.68 3a1uA1 ASP 96 HB2 -0.01 -0.04 0.23 -0.04 2.71 2.85 3a1uA1 ASP 96 HB3 -0.03 0.05 0.14 -0.04 2.70 2.82 3a1uA1 LEU 97 H -0.00 0.30 0.26 -0.55 8.37 8.38 3a1uA1 LEU 97 HA -0.10 0.23 0.63 -0.75 4.35 4.36 3a1uA1 LEU 97 HB2 -0.19 0.01 -0.03 -0.04 1.64 1.38 3a1uA1 LEU 97 HB3 -0.17 0.11 -0.31 -0.04 1.64 1.23 3a1uA1 LEU 97 HG -0.00 -0.08 -0.15 -0.04 1.64 1.37 3a1uA1 LEU 97 HD13 0.03 -0.03 -0.38 -0.04 0.93 0.51 3a1uA1 LEU 97 HD23 -0.04 -0.01 -0.13 -0.04 0.89 0.67 3a1uA1 VAL 98 H -0.03 0.72 0.32 -0.55 8.24 8.71 3a1uA1 VAL 98 HA 0.07 0.12 1.10 -0.75 4.13 4.66 3a1uA1 VAL 98 HB 0.03 0.05 0.04 -0.04 2.12 2.19 3a1uA1 VAL 98 HG13 0.06 -0.04 -0.27 -0.04 0.97 0.67 3a1uA1 VAL 98 HG23 0.03 0.01 -0.18 -0.04 0.95 0.76 3a1uA1 ILE 99 H 0.08 0.75 0.36 -0.55 8.25 8.88 3a1uA1 ILE 99 HA 0.07 0.28 1.07 -0.75 4.18 4.85 3a1uA1 ILE 99 HB 0.08 -0.04 0.15 -0.04 1.89 2.03 3a1uA1 ILE 99 HG12 0.07 0.04 -0.13 -0.04 1.49 1.44 3a1uA1 ILE 99 HG13 0.07 0.01 -0.26 -0.04 1.21 0.99 3a1uA1 ILE 99 HG23 0.07 -0.02 -0.25 -0.04 0.93 0.68 3a1uA1 ILE 99 HD13 0.08 -0.01 -0.17 -0.04 0.88 0.73 3a1uA1 LEU 100 H 0.07 0.58 0.17 -0.55 8.37 8.64 3a1uA1 LEU 100 HA 0.05 0.14 0.78 -0.75 4.35 4.58 3a1uA1 LEU 100 HB2 0.06 0.06 -0.04 -0.04 1.64 1.68 3a1uA1 LEU 100 HB3 0.07 -0.05 0.09 -0.04 1.64 1.70 3a1uA1 LEU 100 HG 0.06 -0.00 -0.10 -0.04 1.64 1.56 3a1uA1 LEU 100 HD13 0.06 0.01 -0.43 -0.04 0.93 0.53 3a1uA1 LEU 100 HD23 0.05 0.03 -0.23 -0.04 0.89 0.70 3a1uA1 VAL 101 H 0.05 0.77 0.29 -0.55 8.24 8.80 3a1uA1 VAL 101 HA 0.05 0.13 0.74 -0.75 4.13 4.31 3a1uA1 VAL 101 HB 0.03 -0.05 0.05 -0.04 2.12 2.11 3a1uA1 VAL 101 HG13 0.04 -0.03 -0.37 -0.04 0.97 0.56 3a1uA1 VAL 101 HG23 0.05 0.04 -0.06 -0.04 0.95 0.94 3a1uA1 ALA 102 H 0.06 0.76 0.38 -0.55 8.40 9.05 3a1uA1 ALA 102 HA 0.05 0.08 0.87 -0.75 4.34 4.59 3a1uA1 ALA 102 HB3 0.08 0.02 -0.14 -0.04 1.41 1.33 3a1uA1 ASP 103 H 0.03 0.15 0.10 -0.55 8.40 8.13 3a1uA1 ASP 103 HA 0.02 0.15 0.66 -0.75 4.63 4.70 3a1uA1 ASP 103 HB2 0.02 0.05 0.12 -0.04 2.71 2.86 3a1uA1 ASP 103 HB3 0.02 0.13 0.12 -0.04 2.70 2.93 3a1uA1 SER 104 H 0.01 0.54 0.18 -0.55 8.46 8.65 3a1uA1 SER 104 HA 0.09 0.05 0.14 -0.75 4.49 4.02 3a1uA1 SER 104 HB2 -0.03 0.02 -0.08 -0.04 3.95 3.82 3a1uA1 SER 104 HB3 -0.06 -0.04 -0.07 -0.04 3.93 3.71 3a1uA1 VAL 105 H 0.01 0.03 -0.26 -0.55 8.24 7.47 3a1uA1 VAL 105 HA 0.03 0.11 0.50 -0.75 4.13 4.01 3a1uA1 VAL 105 HB 0.00 -0.02 0.00 -0.04 2.12 2.07 3a1uA1 VAL 105 HG13 0.00 0.02 -0.06 -0.04 0.97 0.89 3a1uA1 VAL 105 HG23 0.00 -0.00 -0.07 -0.04 0.95 0.84 3a1uA1 ASN 106 H 0.00 0.06 -0.36 -0.55 8.53 7.69 3a1uA1 ASN 106 HA -0.05 0.22 0.83 -0.75 4.76 5.00 3a1uA1 ASN 106 HB2 0.00 -0.04 0.16 -0.04 2.88 2.97 3a1uA1 ASN 106 HB3 -0.01 -0.02 0.10 -0.04 2.79 2.82 3a1uA1 ASN 106 HD21 -0.00 0.05 -0.10 -0.04 7.03 6.94 3a1uA1 ASN 106 HD22 0.00 -0.04 -0.06 -0.04 7.74 7.61 3a1uA1 PRO 107 HA 0.01 0.05 0.25 -0.51 4.44 4.24 3a1uA1 PRO 107 HB2 -0.03 -0.01 -0.08 -0.04 2.28 2.12 3a1uA1 PRO 107 HB3 0.07 0.07 -0.08 -0.04 2.02 2.04 3a1uA1 PRO 107 HG2 -0.52 0.01 -0.06 -0.04 2.03 1.41 3a1uA1 PRO 107 HG3 -0.73 0.10 -0.06 -0.04 2.03 1.30 3a1uA1 PRO 107 HD2 -0.21 0.07 0.05 -0.04 3.68 3.55 3a1uA1 PRO 107 HD3 -0.12 0.29 -0.47 -0.04 3.65 3.31 3a1uA1 GLU 108 H -0.08 0.18 -0.21 -0.55 8.60 7.94 3a1uA1 GLU 108 HA -0.03 0.11 0.19 -0.75 4.29 3.81 3a1uA1 GLU 108 HB2 -0.04 -0.03 0.08 -0.04 2.09 2.06 3a1uA1 GLU 108 HB3 -0.02 0.05 -0.05 -0.04 1.99 1.93 3a1uA1 GLU 108 HG2 -0.07 0.06 -0.02 -0.04 2.34 2.27 3a1uA1 GLU 108 HG3 -0.10 0.04 -0.04 -0.04 2.34 2.20 3a1uA1 GLN 109 H 0.03 0.16 -0.07 -0.55 8.47 8.04 3a1uA1 GLN 109 HA 0.08 0.11 0.46 -0.75 4.36 4.25 3a1uA1 GLN 109 HB2 0.11 0.01 0.10 -0.04 2.15 2.34 3a1uA1 GLN 109 HB3 0.22 0.03 0.07 -0.04 2.02 2.30 3a1uA1 GLN 109 HG2 -0.00 0.04 0.05 -0.04 2.40 2.45 3a1uA1 GLN 109 HG3 0.01 -0.06 0.05 -0.04 2.39 2.36 3a1uA1 GLN 109 HE21 0.12 0.03 0.01 -0.04 6.97 7.09 3a1uA1 GLN 109 HE22 0.08 0.00 0.04 -0.04 7.69 7.77 3a1uA1 SER 110 H 0.06 0.13 -0.26 -0.55 8.46 7.85 3a1uA1 SER 110 HA 0.08 0.02 0.46 -0.75 4.49 4.30 3a1uA1 SER 110 HB2 0.06 0.19 0.12 -0.04 3.95 4.28 3a1uA1 SER 110 HB3 0.06 0.05 -0.02 -0.04 3.93 3.98 3a1uA1 LEU 111 H 0.08 0.53 -0.11 -0.55 8.37 8.33 3a1uA1 LEU 111 HA 0.10 0.05 0.39 -0.75 4.35 4.13 3a1uA1 LEU 111 HB2 0.08 0.06 0.06 -0.04 1.64 1.79 3a1uA1 LEU 111 HB3 0.10 0.02 -0.01 -0.04 1.64 1.72 3a1uA1 LEU 111 HG 0.08 0.09 -0.03 -0.04 1.64 1.74 3a1uA1 LEU 111 HD13 0.08 -0.01 -0.13 -0.04 0.93 0.82 3a1uA1 LEU 111 HD23 0.13 -0.00 -0.11 -0.04 0.89 0.86 3a1uA1 TYR 112 H 0.21 0.45 -0.16 -0.55 8.29 8.25 3a1uA1 TYR 112 HA 0.07 0.06 0.52 -0.75 4.56 4.46 3a1uA1 TYR 112 HB2 0.05 0.01 0.11 -0.04 3.06 3.18 3a1uA1 TYR 112 HB3 0.06 0.12 0.21 -0.04 2.98 3.33 3a1uA1 TYR 112 HD2 0.06 0.07 -0.15 -0.04 7.15 7.09 3a1uA1 TYR 112 HE2 0.05 0.03 0.02 -0.04 6.85 6.91 3a1uA1 LEU 113 H 0.24 0.52 -0.04 -0.55 8.37 8.54 3a1uA1 LEU 113 HA 0.11 -0.01 0.42 -0.75 4.35 4.12 3a1uA1 LEU 113 HB2 0.15 0.11 0.09 -0.04 1.64 1.95 3a1uA1 LEU 113 HB3 0.10 0.07 0.13 -0.04 1.64 1.90 3a1uA1 LEU 113 HG 0.06 -0.00 -0.35 -0.04 1.64 1.31 3a1uA1 LEU 113 HD13 0.08 -0.02 -0.25 -0.04 0.93 0.70 3a1uA1 LEU 113 HD23 0.03 0.04 -0.15 -0.04 0.89 0.77 3a1uA1 LEU 114 H 0.08 0.53 -0.26 -0.55 8.37 8.18 3a1uA1 LEU 114 HA 0.05 -0.02 0.32 -0.75 4.35 3.94 3a1uA1 LEU 114 HB2 0.07 -0.04 0.02 -0.04 1.64 1.65 3a1uA1 LEU 114 HB3 0.08 0.15 0.14 -0.04 1.64 1.96 3a1uA1 LEU 114 HG 0.06 0.05 -0.34 -0.04 1.64 1.37 3a1uA1 LEU 114 HD13 0.06 -0.01 -0.08 -0.04 0.93 0.86 3a1uA1 LEU 114 HD23 0.09 -0.01 -0.09 -0.04 0.89 0.84 3a1uA1 LEU 115 H -0.00 0.46 -0.27 -0.55 8.37 8.02 3a1uA1 LEU 115 HA -0.00 0.04 0.35 -0.75 4.35 3.99 3a1uA1 LEU 115 HB2 -0.15 0.09 0.14 -0.04 1.64 1.68 3a1uA1 LEU 115 HB3 -0.07 -0.05 0.03 -0.04 1.64 1.51 3a1uA1 LEU 115 HG 0.05 0.30 0.13 -0.04 1.64 2.07 3a1uA1 LEU 115 HD13 0.09 -0.04 0.02 -0.04 0.93 0.95 3a1uA1 LEU 115 HD23 0.06 -0.01 -0.04 -0.04 0.89 0.86 3a1uA1 GLU 116 H -0.09 0.36 -0.23 -0.55 8.60 8.09 3a1uA1 GLU 116 HA 0.01 0.02 0.43 -0.75 4.29 4.00 3a1uA1 GLU 116 HB2 0.02 0.14 0.10 -0.04 2.09 2.30 3a1uA1 GLU 116 HB3 0.05 -0.05 0.03 -0.04 1.99 1.98 3a1uA1 GLU 116 HG2 -0.16 -0.02 0.01 -0.04 2.34 2.13 3a1uA1 GLU 116 HG3 -0.25 0.24 0.08 -0.04 2.34 2.37 3a1uA1 ILE 117 H 0.02 0.41 -0.24 -0.55 8.25 7.89 3a1uA1 ILE 117 HA -0.00 0.05 0.37 -0.75 4.18 3.84 3a1uA1 ILE 117 HB 0.03 0.09 0.07 -0.04 1.89 2.04 3a1uA1 ILE 117 HG12 0.02 -0.01 -0.09 -0.04 1.49 1.38 3a1uA1 ILE 117 HG13 0.04 0.06 -0.05 -0.04 1.21 1.21 3a1uA1 ILE 117 HG23 0.01 -0.00 -0.18 -0.04 0.93 0.71 3a1uA1 ILE 117 HD13 0.04 -0.03 -0.16 -0.04 0.88 0.69 3a1uA1 LEU 118 H 0.02 0.59 -0.04 -0.55 8.37 8.40 3a1uA1 LEU 118 HA 0.01 0.08 0.41 -0.75 4.35 4.10 3a1uA1 LEU 118 HB2 0.01 0.06 0.12 -0.04 1.64 1.79 3a1uA1 LEU 118 HB3 0.01 -0.04 0.05 -0.04 1.64 1.62 3a1uA1 LEU 118 HG 0.04 0.09 -0.01 -0.04 1.64 1.72 3a1uA1 LEU 118 HD13 0.04 -0.01 -0.04 -0.04 0.93 0.88 3a1uA1 LEU 118 HD23 0.05 0.00 -0.03 -0.04 0.89 0.87 3a1uA1 GLU 119 H 0.04 0.41 -0.37 -0.55 8.60 8.13 3a1uA1 GLU 119 HA 0.06 0.09 0.51 -0.75 4.29 4.19 3a1uA1 GLU 119 HB2 0.17 0.18 0.12 -0.04 2.09 2.52 3a1uA1 GLU 119 HB3 0.22 -0.13 0.07 -0.04 1.99 2.11 3a1uA1 GLU 119 HG2 0.06 0.04 0.07 -0.04 2.34 2.47 3a1uA1 GLU 119 HG3 0.03 0.15 0.06 -0.04 2.34 2.54 3a1uA1 MET 120 H -0.06 0.42 -0.47 -0.55 8.47 7.81 3a1uA1 MET 120 HA -0.42 -0.03 0.59 -0.75 4.52 3.91 3a1uA1 MET 120 HB2 -0.15 0.19 0.07 -0.04 2.15 2.23 3a1uA1 MET 120 HB3 -0.26 0.01 0.06 -0.04 2.03 1.81 3a1uA1 MET 120 HG2 -1.03 -0.08 -0.00 -0.04 2.63 1.47 3a1uA1 MET 120 HG3 -0.28 0.13 0.08 -0.04 2.56 2.45 3a1uA1 MET 120 HE3 -0.02 -0.03 -0.08 -0.04 2.10 1.93 3a1uA1 GLU 121 H -0.03 0.46 -0.44 -0.55 8.60 8.04 3a1uA1 GLU 121 HA -0.00 0.08 0.32 -0.75 4.29 3.94 3a1uA1 GLU 121 HB2 -0.02 0.10 -0.07 -0.04 2.09 2.06 3a1uA1 GLU 121 HB3 -0.00 -0.05 0.23 -0.04 1.99 2.13 3a1uA1 GLU 121 HG2 0.01 0.01 0.05 -0.04 2.34 2.37 3a1uA1 GLU 121 HG3 0.02 0.07 -0.13 -0.04 2.34 2.26 3a1uA1 LYS 122 H -0.04 0.09 -0.15 -0.55 8.42 7.77 3a1uA1 LYS 122 HA -0.05 0.22 0.83 -0.75 4.32 4.57 3a1uA1 LYS 122 HB2 -0.04 -0.09 -0.15 -0.04 1.87 1.55 3a1uA1 LYS 122 HB3 -0.06 0.04 0.01 -0.04 1.79 1.75 3a1uA1 LYS 122 HG2 -0.08 -0.07 -0.34 -0.04 1.46 0.93 3a1uA1 LYS 122 HG3 -0.07 -0.06 -0.09 -0.04 1.46 1.20 3a1uA1 LYS 122 HD2 -0.07 0.04 -0.02 -0.04 1.69 1.60 3a1uA1 LYS 122 HD3 -0.06 0.04 -0.09 -0.04 1.68 1.53 3a1uA1 LYS 122 HE2 -0.11 -0.04 -0.02 -0.04 2.99 2.78 3a1uA1 LYS 122 HE3 -0.09 0.19 0.05 -0.04 2.99 3.10 3a1uA1 LYS 123 H -0.11 0.25 0.12 -0.55 8.42 8.12 3a1uA1 LYS 123 HA -0.09 0.10 0.65 -0.75 4.32 4.23 3a1uA1 LYS 123 HB2 -0.33 0.09 0.27 -0.04 1.87 1.87 3a1uA1 LYS 123 HB3 -1.04 -0.04 -0.02 -0.04 1.79 0.65 3a1uA1 LYS 123 HG2 -0.42 0.01 -0.04 -0.04 1.46 0.97 3a1uA1 LYS 123 HG3 -0.19 -0.04 -0.01 -0.04 1.46 1.17 3a1uA1 LYS 123 HD2 -0.24 0.16 0.03 -0.04 1.69 1.60 3a1uA1 LYS 123 HD3 -0.64 -0.06 -0.11 -0.04 1.68 0.82 3a1uA1 LYS 123 HE2 -0.03 0.00 -0.13 -0.04 2.99 2.79 3a1uA1 LYS 123 HE3 -0.07 -0.10 -0.19 -0.04 2.99 2.59 3a1uA1 VAL 124 H 0.17 0.29 0.22 -0.55 8.24 8.37 3a1uA1 VAL 124 HA 0.05 0.27 1.03 -0.75 4.13 4.72 3a1uA1 VAL 124 HB 0.09 0.02 -0.02 -0.04 2.12 2.17 3a1uA1 VAL 124 HG13 0.07 -0.04 -0.25 -0.04 0.97 0.71 3a1uA1 VAL 124 HG23 0.03 0.05 -0.37 -0.04 0.95 0.61 3a1uA1 ILE 125 H 0.10 0.64 0.37 -0.55 8.25 8.80 3a1uA1 ILE 125 HA 0.13 0.31 0.91 -0.75 4.18 4.78 3a1uA1 ILE 125 HB 0.10 -0.08 0.04 -0.04 1.89 1.90 3a1uA1 ILE 125 HG12 0.23 0.06 -0.10 -0.04 1.49 1.64 3a1uA1 ILE 125 HG13 0.28 -0.00 -0.31 -0.04 1.21 1.13 3a1uA1 ILE 125 HG23 0.07 -0.02 -0.33 -0.04 0.93 0.61 3a1uA1 ILE 125 HD13 0.13 0.00 -0.26 -0.04 0.88 0.71 3a1uA1 LEU 126 H 0.07 0.70 0.18 -0.55 8.37 8.78 3a1uA1 LEU 126 HA 0.08 0.16 0.85 -0.75 4.35 4.68 3a1uA1 LEU 126 HB2 0.09 0.06 -0.03 -0.04 1.64 1.71 3a1uA1 LEU 126 HB3 0.08 0.02 0.13 -0.04 1.64 1.83 3a1uA1 LEU 126 HG 0.12 -0.13 -0.39 -0.04 1.64 1.19 3a1uA1 LEU 126 HD13 0.09 0.05 -0.13 -0.04 0.93 0.90 3a1uA1 LEU 126 HD23 0.12 -0.01 -0.14 -0.04 0.89 0.82 3a1uA1 ALA 127 H 0.08 0.68 0.21 -0.55 8.40 8.82 3a1uA1 ALA 127 HA 0.09 0.27 0.97 -0.75 4.34 4.92 3a1uA1 ALA 127 HB3 0.06 -0.02 -0.04 -0.04 1.41 1.36 3a1uA1 MET 128 H 0.18 0.60 0.16 -0.55 8.47 8.86 3a1uA1 MET 128 HA 0.08 0.10 0.66 -0.75 4.52 4.60 3a1uA1 MET 128 HB2 0.21 -0.07 0.16 -0.04 2.15 2.42 3a1uA1 MET 128 HB3 -0.06 -0.02 0.03 -0.04 2.03 1.94 3a1uA1 MET 128 HG2 0.21 0.06 -0.17 -0.04 2.63 2.69 3a1uA1 MET 128 HG3 0.23 -0.02 -0.11 -0.04 2.56 2.61 3a1uA1 MET 128 HE3 0.17 -0.01 -0.14 -0.04 2.10 2.07 3a1uA1 THR 129 H 0.04 0.67 0.33 -0.55 8.28 8.77 3a1uA1 THR 129 HA 0.03 0.25 0.78 -0.75 4.39 4.70 3a1uA1 THR 129 HB 0.04 0.08 -0.06 -0.04 4.32 4.34 3a1uA1 THR 129 HG23 0.02 0.03 -0.07 -0.04 1.22 1.16 3a1uA1 ALA 130 H 0.01 0.06 0.26 -0.55 8.40 8.19 3a1uA1 ALA 130 HA 0.00 -0.09 0.48 -0.75 4.34 3.98 3a1uA1 ALA 130 HB3 0.00 0.05 0.20 -0.04 1.41 1.63 3a1uA1 ILE 131 H -0.01 0.54 0.02 -0.55 8.25 8.25 3a1uA1 ILE 131 HA -0.10 0.10 0.33 -0.75 4.18 3.75 3a1uA1 ILE 131 HB -0.07 0.22 0.07 -0.04 1.89 2.07 3a1uA1 ILE 131 HG12 -0.15 0.02 -0.05 -0.04 1.49 1.28 3a1uA1 ILE 131 HG13 -0.15 -0.04 0.01 -0.04 1.21 1.00 3a1uA1 ILE 131 HG23 0.04 -0.00 -0.34 -0.04 0.93 0.58 3a1uA1 ILE 131 HD13 -0.65 0.01 -0.01 -0.04 0.88 0.19 3a1uA1 ASP 132 H -0.01 -0.03 -0.23 -0.55 8.40 7.58 3a1uA1 ASP 132 HA -0.00 0.16 0.43 -0.75 4.63 4.46 3a1uA1 ASP 132 HB2 0.00 0.15 0.02 -0.04 2.71 2.84 3a1uA1 ASP 132 HB3 0.00 -0.07 0.09 -0.04 2.70 2.69 3a1uA1 GLU 133 H -0.01 0.13 -0.26 -0.55 8.60 7.91 3a1uA1 GLU 133 HA -0.00 0.16 0.58 -0.75 4.29 4.27 3a1uA1 ALA 134 H -0.02 0.40 -0.01 -0.55 8.40 8.22 3a1uA1 ALA 134 HA -0.01 0.05 0.38 -0.75 4.34 4.01 3a1uA1 ALA 134 HB3 -0.05 -0.00 -0.05 -0.04 1.41 1.26 3a1uA1 LYS 135 H -0.03 0.47 -0.28 -0.55 8.42 8.02 3a1uA1 LYS 135 HA -0.02 0.09 0.33 -0.75 4.32 3.96 3a1uA1 LYS 135 HB2 -0.00 0.00 0.10 -0.04 1.87 1.92 3a1uA1 LYS 135 HB3 -0.03 -0.02 0.09 -0.04 1.79 1.79 3a1uA1 LYS 135 HG2 -0.01 0.06 0.13 -0.04 1.46 1.60 3a1uA1 LYS 135 HG3 -0.00 0.05 -0.11 -0.04 1.46 1.36 3a1uA1 LYS 135 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.63 3a1uA1 LYS 135 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 3a1uA1 LYS 135 HE2 0.01 0.01 -0.06 -0.04 2.99 2.91 3a1uA1 LYS 135 HE3 0.00 -0.10 -0.21 -0.04 2.99 2.64 3a1uA1 LYS 136 H -0.01 0.26 -0.49 -0.55 8.42 7.64 3a1uA1 LYS 136 HA 0.00 0.10 0.50 -0.75 4.32 4.17 3a1uA1 LYS 136 HB2 -0.00 0.12 0.12 -0.04 1.87 2.07 3a1uA1 LYS 136 HB3 0.00 -0.02 0.13 -0.04 1.79 1.86 3a1uA1 LYS 136 HG2 0.00 -0.02 0.01 -0.04 1.46 1.41 3a1uA1 LYS 136 HG3 -0.00 0.18 0.10 -0.04 1.46 1.70 3a1uA1 LYS 136 HD2 0.00 -0.00 0.04 -0.04 1.69 1.68 3a1uA1 LYS 136 HD3 0.00 -0.03 0.02 -0.04 1.68 1.62 3a1uA1 LYS 136 HE2 -0.00 0.09 -0.02 -0.04 2.99 3.01 3a1uA1 LYS 136 HE3 -0.00 0.00 0.05 -0.04 2.99 3.01 3a1uA1 THR 137 H -0.00 0.40 -0.36 -0.55 8.28 7.76 3a1uA1 THR 137 HA 0.00 0.16 0.72 -0.75 4.39 4.51 3a1uA1 THR 137 HB 0.01 -0.02 0.14 -0.04 4.32 4.40 3a1uA1 THR 137 HG23 0.00 0.03 0.05 -0.04 1.22 1.27 3a1uA1 GLY 138 H 0.00 0.40 -0.25 -0.55 8.43 8.03 3a1uA1 GLY 138 HA2 0.01 0.10 0.32 -0.51 4.01 3.92 3a1uA1 GLY 138 HA3 0.01 0.12 0.67 -0.51 4.01 4.30 3a1uA1 MET 139 H 0.01 0.10 -0.30 -0.55 8.47 7.74 3a1uA1 MET 139 HA 0.03 -0.24 0.37 -0.75 4.52 3.93 3a1uA1 MET 139 HB2 0.08 -0.12 0.04 -0.04 2.15 2.11 3a1uA1 MET 139 HB3 0.04 0.10 0.04 -0.04 2.03 2.17 3a1uA1 MET 139 HG2 0.01 0.18 -0.08 -0.04 2.63 2.69 3a1uA1 MET 139 HG3 0.01 -0.10 -0.58 -0.04 2.56 1.85 3a1uA1 MET 139 HE3 0.04 0.01 0.07 -0.04 2.10 2.18 3a1uA1 LYS 140 H 0.03 -0.28 0.18 -0.55 8.42 7.80 3a1uA1 LYS 140 HA -0.01 0.00 0.92 -0.75 4.32 4.48 3a1uA1 LYS 140 HB2 0.01 0.15 0.01 -0.04 1.87 1.99 3a1uA1 LYS 140 HB3 0.01 0.00 0.17 -0.04 1.79 1.93 3a1uA1 LYS 140 HG2 0.00 -0.01 -0.22 -0.04 1.46 1.19 3a1uA1 LYS 140 HG3 0.01 0.05 -0.08 -0.04 1.46 1.40 3a1uA1 LYS 140 HD2 0.02 0.01 -0.04 -0.04 1.69 1.64 3a1uA1 LYS 140 HD3 0.01 0.04 -0.01 -0.04 1.68 1.68 3a1uA1 LYS 140 HE2 0.01 0.00 -0.01 -0.04 2.99 2.96 3a1uA1 LYS 140 HE3 0.02 0.00 -0.05 -0.04 2.99 2.91 3a1uA1 ILE 141 H -0.08 0.26 0.08 -0.55 8.25 7.95 3a1uA1 ILE 141 HA -0.43 0.34 1.05 -0.75 4.18 4.40 3a1uA1 ILE 141 HB -0.40 -0.04 0.08 -0.04 1.89 1.50 3a1uA1 ILE 141 HG12 -0.46 0.06 -0.12 -0.04 1.49 0.93 3a1uA1 ILE 141 HG13 -0.18 -0.09 -0.21 -0.04 1.21 0.69 3a1uA1 ILE 141 HG23 -0.53 0.01 -0.19 -0.04 0.93 0.17 3a1uA1 ILE 141 HD13 -0.21 0.02 -0.07 -0.04 0.88 0.57 3a1uA1 ASP 142 H -0.18 0.85 0.28 -0.55 8.40 8.79 3a1uA1 ASP 142 HA 0.07 0.10 0.77 -0.75 4.63 4.82 3a1uA1 ASP 142 HB2 0.02 0.09 0.03 -0.04 2.71 2.81 3a1uA1 ASP 142 HB3 0.02 0.05 0.29 -0.04 2.70 3.02 3a1uA1 ARG 143 H 0.09 0.28 0.17 -0.55 8.46 8.45 3a1uA1 ARG 143 HA 0.07 0.07 0.30 -0.75 4.34 4.03 3a1uA1 ARG 143 HB2 -0.54 0.02 0.11 -0.04 1.90 1.46 3a1uA1 ARG 143 HB3 -0.17 0.03 0.07 -0.04 1.80 1.69 3a1uA1 ARG 143 HG2 -0.15 0.05 -0.02 -0.04 1.67 1.50 3a1uA1 ARG 143 HG3 -0.23 -0.06 -0.06 -0.04 1.67 1.28 3a1uA1 ARG 143 HD2 -0.35 0.37 -0.01 -0.04 3.22 3.18 3a1uA1 ARG 143 HD3 -1.20 -0.13 -0.02 -0.04 3.22 1.83 3a1uA1 TYR 144 H 0.13 0.07 -0.17 -0.55 8.29 7.77 3a1uA1 TYR 144 HA -0.03 0.13 0.47 -0.75 4.56 4.37 3a1uA1 TYR 144 HB2 -0.03 0.03 0.08 -0.04 3.06 3.10 3a1uA1 TYR 144 HB3 -0.02 -0.05 0.07 -0.04 2.98 2.95 3a1uA1 TYR 144 HD2 -0.01 -0.01 -0.05 -0.04 7.15 7.04 3a1uA1 TYR 144 HE2 -0.02 0.04 -0.04 -0.04 6.85 6.79 3a1uA1 GLU 145 H 0.08 0.11 -0.22 -0.55 8.60 8.03 3a1uA1 GLU 145 HA -0.18 0.09 0.46 -0.75 4.29 3.91 3a1uA1 GLU 145 HB2 0.05 0.06 0.14 -0.04 2.09 2.29 3a1uA1 GLU 145 HB3 0.11 0.03 -0.14 -0.04 1.99 1.95 3a1uA1 GLU 145 HG2 0.18 -0.15 0.01 -0.04 2.34 2.35 3a1uA1 GLU 145 HG3 0.10 0.23 0.05 -0.04 2.34 2.69 3a1uA1 LEU 146 H 0.02 0.34 -0.17 -0.55 8.37 8.02 3a1uA1 LEU 146 HA 0.09 0.06 0.46 -0.75 4.35 4.20 3a1uA1 LEU 146 HB2 0.06 0.07 0.11 -0.04 1.64 1.84 3a1uA1 LEU 146 HB3 0.09 0.01 -0.07 -0.04 1.64 1.62 3a1uA1 LEU 146 HG 0.00 0.07 -0.05 -0.04 1.64 1.61 3a1uA1 LEU 146 HD13 0.10 -0.03 -0.15 -0.04 0.93 0.80 3a1uA1 LEU 146 HD23 0.20 0.00 -0.11 -0.04 0.89 0.94 3a1uA1 GLN 147 H -0.03 0.52 -0.09 -0.55 8.47 8.32 3a1uA1 GLN 147 HA -0.01 0.13 0.46 -0.75 4.36 4.18 3a1uA1 GLN 147 HB2 -0.07 0.01 0.19 -0.04 2.15 2.24 3a1uA1 GLN 147 HB3 -0.05 0.01 0.02 -0.04 2.02 1.95 3a1uA1 GLN 147 HG2 -0.02 0.25 0.16 -0.04 2.40 2.75 3a1uA1 GLN 147 HG3 -0.02 0.07 0.14 -0.04 2.39 2.53 3a1uA1 GLN 147 HE21 -0.01 -0.03 0.00 -0.04 6.97 6.90 3a1uA1 GLN 147 HE22 0.01 0.03 0.01 -0.04 7.69 7.71 3a1uA1 LYS 148 H -0.25 0.47 -0.20 -0.55 8.42 7.89 3a1uA1 LYS 148 HA -0.22 0.04 0.36 -0.75 4.32 3.75 3a1uA1 LYS 148 HB2 -0.65 -0.01 0.11 -0.04 1.87 1.29 3a1uA1 LYS 148 HB3 -0.41 0.05 0.16 -0.04 1.79 1.55 3a1uA1 LYS 148 HG2 -0.46 0.04 -0.22 -0.04 1.46 0.77 3a1uA1 LYS 148 HG3 -0.28 -0.02 0.03 -0.04 1.46 1.14 3a1uA1 LYS 148 HD2 -0.51 0.00 -0.03 -0.04 1.69 1.11 3a1uA1 LYS 148 HD3 -0.27 -0.02 -0.03 -0.04 1.68 1.32 3a1uA1 LYS 148 HE2 -0.14 -0.01 -0.02 -0.04 2.99 2.78 3a1uA1 LYS 148 HE3 -0.58 0.00 -0.04 -0.04 2.99 2.33 3a1uA1 HIS 149 H 0.03 0.42 -0.18 -0.55 8.41 8.14 3a1uA1 HIS 149 HA 0.05 0.11 0.48 -0.75 4.63 4.52 3a1uA1 HIS 149 HB2 -0.01 0.05 0.10 -0.04 3.26 3.36 3a1uA1 HIS 149 HB3 -0.01 -0.06 0.07 -0.04 3.20 3.16 3a1uA1 HIS 149 HD2 -0.04 0.00 -0.01 -0.04 6.97 6.88 3a1uA1 HIS 149 HE1 -0.04 -0.04 -0.01 -0.04 7.75 7.62 3a1uA1 LEU 150 H 0.07 0.34 -0.20 -0.55 8.37 8.03 3a1uA1 LEU 150 HA 0.14 0.17 0.92 -0.75 4.35 4.83 3a1uA1 LEU 150 HB2 0.08 0.07 0.01 -0.04 1.64 1.75 3a1uA1 LEU 150 HB3 0.09 -0.05 0.02 -0.04 1.64 1.66 3a1uA1 LEU 150 HG 0.15 -0.02 -0.15 -0.04 1.64 1.58 3a1uA1 LEU 150 HD13 0.12 -0.05 -0.09 -0.04 0.93 0.87 3a1uA1 LEU 150 HD23 0.19 0.02 -0.10 -0.04 0.89 0.95 3a1uA1 GLY 151 H 0.01 0.41 -0.05 -0.55 8.43 8.25 3a1uA1 GLY 151 HA2 -0.02 0.05 0.32 -0.51 4.01 3.85 3a1uA1 GLY 151 HA3 0.01 0.06 0.31 -0.51 4.01 3.88 3a1uA1 ILE 152 H 0.01 0.05 -0.19 -0.55 8.25 7.57 3a1uA1 ILE 152 HA -0.03 0.27 0.90 -0.75 4.18 4.57 3a1uA1 ILE 152 HB 0.08 0.26 0.17 -0.04 1.89 2.36 3a1uA1 ILE 152 HG12 0.06 -0.04 -0.25 -0.04 1.49 1.21 3a1uA1 ILE 152 HG13 0.05 -0.08 -0.35 -0.04 1.21 0.80 3a1uA1 ILE 152 HG23 0.08 0.03 -0.15 -0.04 0.93 0.85 3a1uA1 ILE 152 HD13 0.08 -0.04 -0.21 -0.04 0.88 0.66 3a1uA1 PRO 153 HA -0.06 0.02 0.53 -0.51 4.44 4.42 3a1uA1 PRO 153 HB2 -0.01 -0.07 -0.01 -0.04 2.28 2.15 3a1uA1 PRO 153 HB3 -0.09 0.00 0.07 -0.04 2.02 1.96 3a1uA1 PRO 153 HG2 -0.30 0.06 0.07 -0.04 2.03 1.82 3a1uA1 PRO 153 HG3 -0.35 0.06 0.08 -0.04 2.03 1.78 3a1uA1 PRO 153 HD2 0.03 0.32 0.37 -0.04 3.68 4.37 3a1uA1 PRO 153 HD3 -0.23 0.23 0.28 -0.04 3.65 3.90 3a1uA1 VAL 154 H -0.03 0.19 0.22 -0.55 8.24 8.07 3a1uA1 VAL 154 HA 0.05 0.29 0.98 -0.75 4.13 4.69 3a1uA1 VAL 154 HB -0.02 -0.04 0.11 -0.04 2.12 2.13 3a1uA1 VAL 154 HG13 0.13 -0.04 -0.15 -0.04 0.97 0.87 3a1uA1 VAL 154 HG23 0.05 0.04 -0.25 -0.04 0.95 0.75 3a1uA1 VAL 155 H 0.07 0.73 0.30 -0.55 8.24 8.79 3a1uA1 VAL 155 HA -0.08 0.13 0.89 -0.75 4.13 4.32 3a1uA1 VAL 155 HB 0.04 -0.03 -0.05 -0.04 2.12 2.05 3a1uA1 VAL 155 HG13 0.01 0.01 -0.17 -0.04 0.97 0.77 3a1uA1 VAL 155 HG23 -0.01 0.03 -0.34 -0.04 0.95 0.59 3a1uA1 PHE 156 H -0.04 0.16 0.13 -0.55 8.34 8.03 3a1uA1 PHE 156 HA 0.01 0.20 0.84 -0.75 4.62 4.91 3a1uA1 PHE 156 HB2 -0.00 -0.03 0.11 -0.04 3.15 3.19 3a1uA1 PHE 156 HB3 0.00 -0.03 -0.02 -0.04 3.06 2.97 3a1uA1 PHE 156 HD2 -0.01 -0.00 -0.13 -0.04 7.28 7.10 3a1uA1 PHE 156 HE2 -0.04 0.05 -0.05 -0.04 7.38 7.31 3a1uA1 PHE 156 HZ -0.08 -0.01 -0.21 -0.04 7.32 6.98 3a1uA1 THR 157 H 0.11 0.67 0.21 -0.55 8.28 8.72 3a1uA1 THR 157 HA 0.06 0.40 0.85 -0.75 4.39 4.94 3a1uA1 THR 157 HB 0.02 0.02 -0.14 -0.04 4.32 4.19 3a1uA1 THR 157 HG23 0.05 0.05 -0.46 -0.04 1.22 0.82 3a1uA1 SER 158 H 0.02 0.75 0.17 -0.55 8.46 8.85 3a1uA1 SER 158 HA 0.01 -0.04 0.79 -0.75 4.49 4.49 3a1uA1 SER 158 HB2 0.01 -0.02 0.09 -0.04 3.95 3.99 3a1uA1 SER 158 HB3 0.01 -0.01 0.21 -0.04 3.93 4.10 3a1uA1 SER 159 H 0.01 0.12 0.11 -0.55 8.46 8.15 3a1uA1 SER 159 HA -0.01 0.24 0.57 -0.75 4.49 4.54 3a1uA1 SER 159 HB2 0.01 -0.06 -0.01 -0.04 3.95 3.84 3a1uA1 SER 159 HB3 0.00 0.19 -0.02 -0.04 3.93 4.07 3a1uA1 VAL 160 H 0.00 -0.19 -0.18 -0.55 8.24 7.32 3a1uA1 VAL 160 HA 0.00 0.28 0.74 -0.75 4.13 4.41 3a1uA1 VAL 160 HB 0.00 -0.20 0.13 -0.04 2.12 2.01 3a1uA1 VAL 160 HG13 0.00 0.05 -0.14 -0.04 0.97 0.84 3a1uA1 VAL 160 HG23 0.00 0.01 -0.01 -0.04 0.95 0.91 3a1uA1 THR 161 H 0.00 -0.16 0.01 -0.55 8.28 7.58 3a1uA1 THR 161 HA 0.00 0.29 0.55 -0.75 4.39 4.48 3a1uA1 THR 161 HB 0.01 0.12 0.09 -0.04 4.32 4.50 3a1uA1 THR 161 HG23 0.01 0.00 0.00 -0.04 1.22 1.19 3a1uA1 GLY 162 H 0.00 0.23 -0.09 -0.55 8.43 8.03 3a1uA1 GLY 162 HA2 -0.01 0.10 0.32 -0.51 4.01 3.91 3a1uA1 GLY 162 HA3 -0.01 0.21 0.64 -0.51 4.01 4.35 3a1uA1 GLU 163 H 0.01 -0.07 -0.20 -0.55 8.60 7.79 3a1uA1 GLU 163 HA 0.02 0.10 0.43 -0.75 4.29 4.09 3a1uA1 GLU 163 HB2 0.03 0.09 0.04 -0.04 2.09 2.21 3a1uA1 GLU 163 HB3 0.03 -0.21 0.02 -0.04 1.99 1.80 3a1uA1 GLU 163 HG2 0.08 0.13 -0.37 -0.04 2.34 2.14 3a1uA1 GLU 163 HG3 0.05 0.03 0.02 -0.04 2.34 2.39 3a1uA1 GLY 164 H 0.02 0.15 0.24 -0.55 8.43 8.29 3a1uA1 GLY 164 HA2 0.01 -0.02 0.42 -0.51 4.01 3.90 3a1uA1 GLY 164 HA3 0.04 0.46 0.40 -0.51 4.01 4.40 3a1uA1 LEU 165 H -0.01 0.49 -0.44 -0.55 8.37 7.86 3a1uA1 LEU 165 HA -0.06 0.06 0.30 -0.75 4.35 3.90 3a1uA1 LEU 165 HB2 -0.05 0.05 0.11 -0.04 1.64 1.71 3a1uA1 LEU 165 HB3 -0.10 0.09 -0.04 -0.04 1.64 1.54 3a1uA1 LEU 165 HG -0.03 0.00 -0.12 -0.04 1.64 1.46 3a1uA1 LEU 165 HD13 -0.06 0.04 -0.01 -0.04 0.93 0.86 3a1uA1 LEU 165 HD23 -0.05 -0.02 -0.15 -0.04 0.89 0.63 3a1uA1 GLU 166 H -0.03 0.14 -0.05 -0.55 8.60 8.11 3a1uA1 GLU 166 HA -0.11 0.15 0.50 -0.75 4.29 4.08 3a1uA1 GLU 166 HB2 0.01 -0.05 0.06 -0.04 2.09 2.07 3a1uA1 GLU 166 HB3 0.06 0.06 0.01 -0.04 1.99 2.08 3a1uA1 GLU 166 HG2 0.00 -0.02 0.06 -0.04 2.34 2.34 3a1uA1 GLU 166 HG3 0.05 0.05 0.03 -0.04 2.34 2.43 3a1uA1 GLU 167 H -0.02 -0.01 -0.32 -0.55 8.60 7.71 3a1uA1 GLU 167 HA -0.01 0.09 0.44 -0.75 4.29 4.06 3a1uA1 GLU 167 HB2 -0.01 -0.04 0.10 -0.04 2.09 2.10 3a1uA1 GLU 167 HB3 -0.02 0.06 0.11 -0.04 1.99 2.11 3a1uA1 GLU 167 HG2 -0.03 0.04 -0.21 -0.04 2.34 2.10 3a1uA1 GLU 167 HG3 -0.02 0.02 0.04 -0.04 2.34 2.34 3a1uA1 LEU 168 H -0.05 0.57 -0.23 -0.55 8.37 8.12 3a1uA1 LEU 168 HA -0.02 0.02 0.34 -0.75 4.35 3.93 3a1uA1 LEU 168 HB2 -0.01 -0.01 -0.02 -0.04 1.64 1.56 3a1uA1 LEU 168 HB3 -0.06 0.16 0.08 -0.04 1.64 1.78 3a1uA1 LEU 168 HG 0.00 0.04 -0.29 -0.04 1.64 1.35 3a1uA1 LEU 168 HD13 0.03 -0.01 -0.13 -0.04 0.93 0.78 3a1uA1 LEU 168 HD23 0.00 -0.02 -0.16 -0.04 0.89 0.68 3a1uA1 LYS 169 H -0.18 0.45 -0.17 -0.55 8.42 7.97 3a1uA1 LYS 169 HA -0.12 0.04 0.34 -0.75 4.32 3.83 3a1uA1 LYS 169 HB2 -0.81 0.06 0.14 -0.04 1.87 1.22 3a1uA1 LYS 169 HB3 -1.19 -0.02 -0.03 -0.04 1.79 0.51 3a1uA1 LYS 169 HG2 -0.08 0.00 -0.05 -0.04 1.46 1.30 3a1uA1 LYS 169 HG3 -0.24 0.15 0.05 -0.04 1.46 1.38 3a1uA1 LYS 169 HD2 -0.20 -0.10 -0.05 -0.04 1.69 1.30 3a1uA1 LYS 169 HD3 -0.15 -0.02 -0.02 -0.04 1.68 1.45 3a1uA1 LYS 169 HE2 -0.53 0.06 -0.04 -0.04 2.99 2.44 3a1uA1 LYS 169 HE3 -0.34 -0.03 -0.08 -0.04 2.99 2.49 3a1uA1 GLU 170 H -0.20 0.51 -0.20 -0.55 8.60 8.17 3a1uA1 GLU 170 HA 0.14 0.03 0.39 -0.75 4.29 4.09 3a1uA1 GLU 170 HB2 0.12 -0.01 0.09 -0.04 2.09 2.26 3a1uA1 GLU 170 HB3 0.01 0.08 0.14 -0.04 1.99 2.19 3a1uA1 GLU 170 HG2 0.06 -0.04 -0.02 -0.04 2.34 2.29 3a1uA1 GLU 170 HG3 0.04 0.01 -0.18 -0.04 2.34 2.17 3a1uA1 LYS 171 H -0.03 0.50 -0.25 -0.55 8.42 8.08 3a1uA1 LYS 171 HA 0.01 0.01 0.37 -0.75 4.32 3.96 3a1uA1 LYS 171 HB2 -0.01 0.09 0.06 -0.04 1.87 1.98 3a1uA1 LYS 171 HB3 0.02 0.05 -0.04 -0.04 1.79 1.78 3a1uA1 LYS 171 HG2 -0.00 -0.05 -0.13 -0.04 1.46 1.24 3a1uA1 LYS 171 HG3 0.01 0.02 -0.02 -0.04 1.46 1.43 3a1uA1 ILE 172 H -0.01 0.56 -0.21 -0.55 8.25 8.05 3a1uA1 ILE 172 HA 0.06 0.02 0.36 -0.75 4.18 3.86 3a1uA1 ILE 172 HB -0.01 0.14 0.11 -0.04 1.89 2.10 3a1uA1 ILE 172 HG12 0.06 -0.04 -0.12 -0.04 1.49 1.35 3a1uA1 ILE 172 HG13 0.04 0.16 -0.04 -0.04 1.21 1.32 3a1uA1 ILE 172 HG23 -0.00 -0.01 -0.26 -0.04 0.93 0.62 3a1uA1 ILE 172 HD13 0.12 -0.04 -0.18 -0.04 0.88 0.74 3a1uA1 VAL 173 H -0.05 0.44 -0.17 -0.55 8.24 7.91 3a1uA1 VAL 173 HA -0.19 0.08 0.40 -0.75 4.13 3.66 3a1uA1 VAL 173 HB -0.70 0.01 0.01 -0.04 2.12 1.39 3a1uA1 VAL 173 HG13 -0.36 0.02 -0.03 -0.04 0.97 0.56 3a1uA1 VAL 173 HG23 0.02 0.03 0.05 -0.04 0.95 1.01 3a1uA1 GLU 174 H 0.00 0.58 -0.08 -0.55 8.60 8.55 3a1uA1 GLU 174 HA 0.02 0.02 0.46 -0.75 4.29 4.04 3a1uA1 GLU 174 HB2 0.02 -0.04 0.09 -0.04 2.09 2.12 3a1uA1 GLU 174 HB3 0.02 0.02 0.16 -0.04 1.99 2.15 3a1uA1 GLU 174 HG2 0.00 0.06 -0.33 -0.04 2.34 2.04 3a1uA1 GLU 174 HG3 0.01 -0.04 -0.00 -0.04 2.34 2.27 3a1uA1 TYR 175 H 0.14 0.64 -0.17 -0.55 8.29 8.35 3a1uA1 TYR 175 HA -0.00 0.02 0.44 -0.75 4.56 4.27 3a1uA1 TYR 175 HB2 -0.00 0.05 0.11 -0.04 3.06 3.18 3a1uA1 TYR 175 HB3 -0.00 0.04 -0.00 -0.04 2.98 2.97 3a1uA1 TYR 175 HD2 0.01 -0.05 0.03 -0.04 7.15 7.10 3a1uA1 TYR 175 HE2 0.01 0.14 0.07 -0.04 6.85 7.03 3a1uA1 ALA 176 H 0.06 0.47 -0.21 -0.55 8.40 8.18 3a1uA1 ALA 176 HA -0.05 0.04 0.32 -0.75 4.34 3.91 3a1uA1 ALA 176 HB3 -0.02 -0.01 0.07 -0.04 1.41 1.40 3a1uA1 GLN 177 H 0.06 0.26 -0.62 -0.55 8.47 7.62 3a1uA1 GLN 177 HA 0.05 0.08 0.53 -0.75 4.36 4.28 3a1uA1 GLN 177 HB2 0.06 0.12 0.08 -0.04 2.15 2.37 3a1uA1 GLN 177 HB3 0.06 -0.12 0.10 -0.04 2.02 2.02 3a1uA1 GLN 177 HG2 0.10 -0.05 -0.02 -0.04 2.40 2.39 3a1uA1 GLN 177 HG3 0.03 0.38 0.06 -0.04 2.39 2.81 3a1uA1 GLN 177 HE21 0.07 -0.09 -0.00 -0.04 6.97 6.91 3a1uA1 GLN 177 HE22 0.06 0.02 0.02 -0.04 7.69 7.75 3a1uA1 LYS 178 H 0.10 0.41 -0.25 -0.55 8.42 8.13 3a1uA1 LYS 178 HA 0.06 -0.01 0.54 -0.75 4.32 4.16 3a1uA1 LYS 178 HB2 0.20 0.18 0.17 -0.04 1.87 2.37 3a1uA1 LYS 178 HB3 0.10 -0.12 0.18 -0.04 1.79 1.92 3a1uA1 LYS 178 HG2 0.08 -0.07 0.01 -0.04 1.46 1.44 3a1uA1 LYS 178 HG3 0.19 0.14 0.18 -0.04 1.46 1.92 3a1uA1 LYS 178 HD2 0.04 0.02 0.07 -0.04 1.69 1.78 3a1uA1 LYS 178 HD3 0.07 -0.02 0.07 -0.04 1.68 1.75 3a1uA1 LYS 178 HE2 -0.04 -0.05 -0.00 -0.04 2.99 2.86 3a1uA1 LYS 178 HE3 0.01 -0.06 0.01 -0.04 2.99 2.92 3a1uA1 ASN 179 H 0.04 0.06 0.19 -0.55 8.53 8.28 3a1uA1 ASN 179 HA 0.02 0.24 0.71 -0.75 4.76 4.98 3a1uA1 THR 180 H 0.06 0.24 -0.22 -0.55 8.28 7.81 3a1uA1 THR 180 HA 0.02 0.14 0.46 -0.75 4.39 4.26 3a1uA1 ILE 181 H 0.04 0.19 0.05 -0.55 8.25 7.97 3a1uA1 ILE 181 HA 0.17 0.11 0.29 -0.75 4.18 3.99 3a1uA1 ILE 181 HB 0.10 0.05 -0.06 -0.04 1.89 1.94 3a1uA1 ILE 181 HG12 0.03 -0.03 0.10 -0.04 1.49 1.54 3a1uA1 ILE 181 HG13 0.05 0.01 0.22 -0.04 1.21 1.45 3a1uA1 ILE 181 HG23 -0.00 0.00 -0.32 -0.04 0.93 0.57 3a1uA1 ILE 181 HD13 0.03 0.01 -0.07 -0.04 0.88 0.80 3a1uA1 ARG 184 HA 0.01 -0.04 0.21 -0.75 4.34 3.77 3a1uA1 ARG 184 HB2 0.01 -0.04 0.05 -0.04 1.90 1.87 3a1uA1 ARG 184 HB3 0.01 -0.02 -0.19 -0.04 1.80 1.55 3a1uA1 ARG 184 HG2 0.02 0.04 0.06 -0.04 1.67 1.74 3a1uA1 ARG 184 HG3 0.01 -0.02 0.06 -0.04 1.67 1.69 3a1uA1 ARG 184 HD2 0.02 0.02 -0.02 -0.04 3.22 3.19 3a1uA1 ARG 184 HD3 0.01 0.01 0.02 -0.04 3.22 3.21 3a1uA1 MET 185 H 0.00 0.17 0.01 -0.55 8.47 8.11 3a1uA1 MET 185 HA -0.04 0.11 0.57 -0.75 4.52 4.41 3a1uA1 MET 185 HB2 -0.01 0.11 0.05 -0.04 2.15 2.26 3a1uA1 MET 185 HB3 -0.01 0.01 0.01 -0.04 2.03 1.99 3a1uA1 MET 185 HG2 -0.05 -0.03 -0.02 -0.04 2.63 2.48 3a1uA1 MET 185 HG3 -0.08 -0.10 -0.19 -0.04 2.56 2.16 3a1uA1 MET 185 HE3 -0.01 0.06 0.00 -0.04 2.10 2.11 3a1uA1 ILE 186 H -0.06 0.31 0.11 -0.55 8.25 8.06 3a1uA1 ILE 186 HA -0.04 0.14 0.89 -0.75 4.18 4.42 3a1uA1 ILE 186 HB -0.02 0.05 -0.13 -0.04 1.89 1.75 3a1uA1 ILE 186 HG12 -0.01 -0.01 -0.07 -0.04 1.49 1.35 3a1uA1 ILE 186 HG13 -0.05 -0.08 -0.34 -0.04 1.21 0.70 3a1uA1 ILE 186 HG23 -0.03 0.05 0.13 -0.04 0.93 1.03 3a1uA1 ILE 186 HD13 0.01 -0.01 -0.09 -0.04 0.88 0.74 3a1uA1 LEU 187 H -0.13 0.24 0.01 -0.55 8.37 7.95 3a1uA1 LEU 187 HA -0.30 0.13 0.67 -0.75 4.35 4.09 3a1uA1 LEU 187 HB2 -0.35 0.04 -0.08 -0.04 1.64 1.21 3a1uA1 LEU 187 HB3 -0.44 -0.02 0.06 -0.04 1.64 1.19 3a1uA1 LEU 187 HG -0.70 -0.01 -0.30 -0.04 1.64 0.59 3a1uA1 LEU 187 HD13 -0.41 0.00 -0.02 -0.04 0.93 0.46 3a1uA1 LEU 187 HD23 -0.21 0.01 -0.14 -0.04 0.89 0.51 3a1uA1 ASP 188 H -0.19 0.20 0.14 -0.55 8.40 8.01 3a1uA1 ASP 188 HA -0.10 0.05 0.48 -0.75 4.63 4.30 3a1uA1 ASP 188 HB2 -0.06 0.11 0.10 -0.04 2.71 2.82 3a1uA1 ASP 188 HB3 -0.06 0.01 0.14 -0.04 2.70 2.75 3a1uA1 TYR 189 H 0.08 0.16 0.18 -0.55 8.29 8.16 3a1uA1 TYR 189 HA 0.01 0.21 0.60 -0.75 4.56 4.63 3a1uA1 TYR 189 HB2 -0.01 -0.03 0.04 -0.04 3.06 3.03 3a1uA1 TYR 189 HB3 0.01 -0.06 0.12 -0.04 2.98 3.01 3a1uA1 TYR 189 HD2 -0.01 -0.02 0.01 -0.04 7.15 7.09 3a1uA1 TYR 189 HE2 -0.04 0.06 0.03 -0.04 6.85 6.86 3a1uA1 GLY 190 H 0.05 0.05 -0.28 -0.55 8.43 7.70 3a1uA1 GLY 190 HA2 0.04 0.08 0.29 -0.51 4.01 3.92 3a1uA1 GLY 190 HA3 0.07 0.19 0.70 -0.51 4.01 4.46 3a1uA1 GLU 191 H 0.04 0.20 0.13 -0.55 8.60 8.42 3a1uA1 GLU 191 HA 0.04 0.09 0.23 -0.75 4.29 3.90 3a1uA1 GLU 191 HB2 0.03 0.07 0.04 -0.04 2.09 2.19 3a1uA1 GLU 191 HB3 0.03 0.04 0.12 -0.04 1.99 2.14 3a1uA1 GLU 191 HG2 0.03 -0.07 0.14 -0.04 2.34 2.40 3a1uA1 GLU 191 HG3 0.03 0.03 -0.02 -0.04 2.34 2.35 3a1uA1 LYS 192 H 0.06 0.10 -0.08 -0.55 8.42 7.93 3a1uA1 LYS 192 HA 0.06 0.11 0.36 -0.75 4.32 4.10 3a1uA1 LYS 192 HB2 0.06 0.02 0.09 -0.04 1.87 1.99 3a1uA1 LYS 192 HB3 0.08 -0.01 0.09 -0.04 1.79 1.91 3a1uA1 LYS 192 HG2 0.08 0.02 -0.03 -0.04 1.46 1.50 3a1uA1 LYS 192 HG3 0.21 0.02 -0.24 -0.04 1.46 1.41 3a1uA1 LYS 192 HD2 0.09 -0.03 0.07 -0.04 1.69 1.78 3a1uA1 LYS 192 HD3 0.06 0.01 0.01 -0.04 1.68 1.72 3a1uA1 LYS 192 HE2 0.07 0.01 -0.02 -0.04 2.99 3.00 3a1uA1 LYS 192 HE3 0.22 0.01 -0.05 -0.04 2.99 3.13 3a1uA1 VAL 193 H 0.10 0.16 -0.19 -0.55 8.24 7.75 3a1uA1 VAL 193 HA 0.00 0.07 0.37 -0.75 4.13 3.82 3a1uA1 VAL 193 HB 0.12 0.08 -0.04 -0.04 2.12 2.24 3a1uA1 VAL 193 HG13 -0.14 0.01 -0.12 -0.04 0.97 0.68 3a1uA1 VAL 193 HG23 0.14 -0.00 0.02 -0.04 0.95 1.06 3a1uA1 GLU 194 H 0.07 0.58 -0.23 -0.55 8.60 8.47 3a1uA1 GLU 194 HA 0.05 0.03 0.36 -0.75 4.29 3.98 3a1uA1 GLU 194 HB2 0.05 0.09 0.01 -0.04 2.09 2.19 3a1uA1 GLU 194 HB3 0.04 0.01 -0.00 -0.04 1.99 2.00 3a1uA1 GLU 194 HG2 0.10 -0.00 0.02 -0.04 2.34 2.42 3a1uA1 GLU 194 HG3 0.05 -0.04 -0.03 -0.04 2.34 2.28 3a1uA1 SER 195 H 0.04 0.46 -0.33 -0.55 8.46 8.09 3a1uA1 SER 195 HA 0.02 0.02 0.46 -0.75 4.49 4.24 3a1uA1 SER 195 HB2 0.03 0.04 0.14 -0.04 3.95 4.12 3a1uA1 SER 195 HB3 0.04 0.15 0.20 -0.04 3.93 4.27 3a1uA1 GLU 196 H 0.00 0.44 -0.09 -0.55 8.60 8.41 3a1uA1 GLU 196 HA 0.00 0.03 0.45 -0.75 4.29 4.02 3a1uA1 GLU 196 HB2 -0.17 0.07 0.15 -0.04 2.09 2.10 3a1uA1 GLU 196 HB3 -0.13 -0.02 0.03 -0.04 1.99 1.83 3a1uA1 GLU 196 HG2 0.05 0.19 0.08 -0.04 2.34 2.63 3a1uA1 GLU 196 HG3 0.05 -0.05 -0.00 -0.04 2.34 2.29 3a1uA1 ILE 197 H -0.03 0.62 -0.10 -0.55 8.25 8.19 3a1uA1 ILE 197 HA -0.01 0.01 0.44 -0.75 4.18 3.87 3a1uA1 ILE 197 HB 0.01 0.10 0.13 -0.04 1.89 2.09 3a1uA1 ILE 197 HG12 -0.07 -0.04 -0.06 -0.04 1.49 1.29 3a1uA1 ILE 197 HG13 -0.08 0.17 0.02 -0.04 1.21 1.28 3a1uA1 ILE 197 HG23 0.02 -0.01 -0.12 -0.04 0.93 0.79 3a1uA1 ILE 197 HD13 -0.00 -0.03 -0.08 -0.04 0.88 0.72 3a1uA1 LYS 198 H 0.01 0.50 -0.22 -0.55 8.42 8.15 3a1uA1 LYS 198 HA 0.02 0.01 0.39 -0.75 4.32 3.98 3a1uA1 LYS 198 HB2 0.02 0.18 0.19 -0.04 1.87 2.22 3a1uA1 LYS 198 HB3 0.02 0.04 0.04 -0.04 1.79 1.84 3a1uA1 LYS 199 H 0.02 0.44 -0.17 -0.55 8.42 8.16 3a1uA1 LYS 199 HA 0.03 0.01 0.46 -0.75 4.32 4.06 3a1uA1 LYS 199 HB2 0.02 0.10 0.19 -0.04 1.87 2.14 3a1uA1 LYS 199 HB3 0.01 -0.02 0.02 -0.04 1.79 1.76 3a1uA1 LYS 199 HG2 0.02 -0.03 0.04 -0.04 1.46 1.44 3a1uA1 LYS 199 HG3 0.02 -0.01 0.06 -0.04 1.46 1.49 3a1uA1 LYS 199 HD2 0.02 -0.04 -0.08 -0.04 1.69 1.55 3a1uA1 LYS 199 HD3 0.02 -0.02 -0.07 -0.04 1.68 1.58 3a1uA1 LYS 199 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 3a1uA1 LYS 199 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.96 3a1uA1 VAL 200 H 0.02 0.57 -0.11 -0.55 8.24 8.16 3a1uA1 VAL 200 HA -0.01 0.02 0.42 -0.75 4.13 3.81 3a1uA1 VAL 200 HB 0.03 0.09 0.19 -0.04 2.12 2.38 3a1uA1 VAL 200 HG13 -0.03 -0.02 -0.13 -0.04 0.97 0.76 3a1uA1 VAL 200 HG23 0.06 0.03 0.03 -0.04 0.95 1.03 3a1uA1 GLU 201 H 0.02 0.65 -0.11 -0.55 8.60 8.60 3a1uA1 GLU 201 HA -0.01 -0.00 0.35 -0.75 4.29 3.87 3a1uA1 GLU 201 HB2 0.01 0.08 0.15 -0.04 2.09 2.30 3a1uA1 GLU 201 HB3 0.00 -0.03 -0.03 -0.04 1.99 1.90 3a1uA1 GLU 201 HG2 0.02 -0.12 -0.15 -0.04 2.34 2.05 3a1uA1 GLU 201 HG3 0.02 0.12 -0.05 -0.04 2.34 2.39 3a1uA1 ASN 202 H 0.03 0.61 -0.14 -0.55 8.53 8.48 3a1uA1 ASN 202 HA -0.00 -0.00 0.43 -0.75 4.76 4.44 3a1uA1 ASN 202 HB2 0.02 -0.02 0.12 -0.04 2.88 2.96 3a1uA1 ASN 202 HB3 0.05 0.11 0.19 -0.04 2.79 3.10 3a1uA1 ASN 202 HD21 0.03 -0.05 -0.05 -0.04 7.03 6.92 3a1uA1 ASN 202 HD22 0.06 0.03 -0.04 -0.04 7.74 7.76 3a1uA1 PHE 203 H 0.15 0.52 -0.13 -0.55 8.34 8.33 3a1uA1 PHE 203 HA -0.05 -0.00 0.42 -0.75 4.62 4.24 3a1uA1 PHE 203 HB2 -0.05 -0.01 0.12 -0.04 3.15 3.17 3a1uA1 PHE 203 HB3 -0.10 0.09 0.13 -0.04 3.06 3.14 3a1uA1 PHE 203 HD2 -0.09 -0.02 -0.11 -0.04 7.28 7.01 3a1uA1 PHE 203 HE2 -0.06 0.02 -0.17 -0.04 7.38 7.13 3a1uA1 PHE 203 HZ -0.04 0.03 -0.04 -0.04 7.32 7.22 3a1uA1 LEU 204 H 0.01 0.49 -0.25 -0.55 8.37 8.07 3a1uA1 LEU 204 HA -0.20 0.10 0.61 -0.75 4.35 4.10 3a1uA1 LEU 204 HB2 -0.12 0.08 0.08 -0.04 1.64 1.63 3a1uA1 LEU 204 HB3 -0.22 -0.06 0.14 -0.04 1.64 1.46 3a1uA1 LEU 204 HG -0.05 0.10 -0.01 -0.04 1.64 1.64 3a1uA1 LEU 204 HD13 -0.60 -0.03 -0.07 -0.04 0.93 0.19 3a1uA1 LEU 204 HD23 -0.16 0.00 -0.05 -0.04 0.89 0.64 3a1uA1 ARG 205 H -0.11 0.37 -0.59 -0.55 8.46 7.58 3a1uA1 ARG 205 HA -0.06 0.02 0.22 -0.75 4.34 3.77 3a1uA1 ARG 205 HB2 -0.05 0.25 0.24 -0.04 1.90 2.29 3a1uA1 ARG 205 HB3 -0.07 -0.06 0.06 -0.04 1.80 1.68 3a1uA1 ARG 205 HG2 -0.04 -0.02 0.06 -0.04 1.67 1.63 3a1uA1 ARG 205 HG3 -0.03 -0.03 0.07 -0.04 1.67 1.64 3a1uA1 ARG 205 HD2 -0.02 -0.03 0.04 -0.04 3.22 3.17 3a1uA1 ARG 205 HD3 -0.04 -0.01 0.02 -0.04 3.22 3.15 3a1uA1 ASP 206 H -0.15 0.10 -0.29 -0.55 8.40 7.52 3a1uA1 ASP 206 HA -0.07 0.15 0.76 -0.75 4.63 4.71 3a1uA1 ASP 206 HB2 -0.13 0.03 0.01 -0.04 2.71 2.57 3a1uA1 ASP 206 HB3 -0.08 -0.04 0.07 -0.04 2.70 2.61 3a1uA1 LYS 207 H -0.13 0.32 -0.17 -0.55 8.42 7.88 3a1uA1 LYS 207 HA -0.09 0.01 0.47 -0.75 4.32 3.95 3a1uA1 LYS 207 HB2 -0.15 0.03 0.01 -0.04 1.87 1.71 3a1uA1 LYS 207 HB3 -0.12 -0.03 0.04 -0.04 1.79 1.64 3a1uA1 LYS 207 HG2 -0.20 -0.07 0.10 -0.04 1.46 1.25 3a1uA1 LYS 207 HG3 -0.18 -0.01 0.07 -0.04 1.46 1.31 3a1uA1 LYS 207 HD2 -0.12 -0.02 0.04 -0.04 1.69 1.56 3a1uA1 LYS 207 HD3 -0.16 -0.09 -0.07 -0.04 1.68 1.32 3a1uA1 LYS 207 HE2 -0.42 0.08 0.08 -0.04 2.99 2.68 3a1uA1 LYS 207 HE3 -0.13 0.17 0.13 -0.04 2.99 3.12 3a1uA1 LYS 208 H -0.06 0.10 0.14 -0.55 8.42 8.05 3a1uA1 LYS 208 HA -0.04 0.16 0.79 -0.75 4.32 4.48 3a1uA1 LEU 209 H -0.03 0.28 0.10 -0.55 8.37 8.17 3a1uA1 LEU 209 HA 0.01 0.11 0.81 -0.75 4.35 4.53 3a1uA1 LEU 209 HB2 0.01 0.09 0.05 -0.04 1.64 1.75 3a1uA1 LEU 209 HB3 0.09 -0.10 0.09 -0.04 1.64 1.68 3a1uA1 LEU 209 HG -0.12 0.15 -0.16 -0.04 1.64 1.47 3a1uA1 LEU 209 HD13 -0.18 -0.02 -0.04 -0.04 0.93 0.65 3a1uA1 LEU 209 HD23 -0.27 -0.00 -0.15 -0.04 0.89 0.42 3a1uA1 ARG 210 H 0.08 0.10 0.12 -0.55 8.46 8.21 3a1uA1 ARG 210 HA 0.02 0.21 0.78 -0.75 4.34 4.59 3a1uA1 ARG 210 HB2 0.03 -0.04 0.05 -0.04 1.90 1.90 3a1uA1 ARG 210 HB3 0.01 0.09 0.18 -0.04 1.80 2.04 3a1uA1 ARG 210 HG2 0.01 -0.05 -0.12 -0.04 1.67 1.47 3a1uA1 ARG 210 HG3 -0.00 -0.03 -0.00 -0.04 1.67 1.60 3a1uA1 ARG 210 HD2 -0.00 0.02 0.00 -0.04 3.22 3.20 3a1uA1 ARG 210 HD3 0.00 0.07 -0.07 -0.04 3.22 3.18 3a1uA1 ILE 211 H 0.13 0.14 -0.15 -0.55 8.25 7.82 3a1uA1 ILE 211 HA 0.05 0.23 0.58 -0.75 4.18 4.28 3a1uA1 ILE 211 HB 0.13 0.11 -0.14 -0.04 1.89 1.95 3a1uA1 ILE 211 HG12 -0.10 -0.09 -0.00 -0.04 1.49 1.26 3a1uA1 ILE 211 HG13 0.06 -0.06 0.09 -0.04 1.21 1.27 3a1uA1 ILE 211 HG23 0.50 -0.02 -0.16 -0.04 0.93 1.21 3a1uA1 ILE 211 HD13 -0.12 0.05 0.18 -0.04 0.88 0.95 3a1uA1 ASN 212 H 0.05 0.24 0.12 -0.55 8.53 8.39 3a1uA1 ASN 212 HA 0.06 0.18 0.40 -0.75 4.76 4.65 3a1uA1 ASN 212 HB2 0.05 -0.02 0.14 -0.04 2.88 3.01 3a1uA1 ASN 212 HB3 0.04 0.14 0.13 -0.04 2.79 3.06 3a1uA1 ASN 212 HD21 0.04 0.39 0.09 -0.04 7.03 7.51 3a1uA1 ASN 212 HD22 0.00 0.18 -0.04 -0.04 7.74 7.85 3a1uA1 PRO 213 HA 0.10 0.09 0.37 -0.51 4.44 4.50 3a1uA1 PRO 213 HB2 0.02 -0.02 -0.02 -0.04 2.28 2.23 3a1uA1 PRO 213 HB3 -0.02 0.10 0.07 -0.04 2.02 2.13 3a1uA1 PRO 213 HG2 0.00 0.07 0.08 -0.04 2.03 2.14 3a1uA1 PRO 213 HG3 -0.01 0.16 0.09 -0.04 2.03 2.23 3a1uA1 PRO 213 HD2 0.04 0.05 0.21 -0.04 3.68 3.94 3a1uA1 PRO 213 HD3 0.03 0.21 0.25 -0.04 3.65 4.10 3a1uA1 ARG 214 H 0.08 0.17 -0.18 -0.55 8.46 7.98 3a1uA1 ARG 214 HA 0.05 0.07 0.45 -0.75 4.34 4.16 3a1uA1 ARG 214 HB2 0.05 0.03 0.06 -0.04 1.90 2.00 3a1uA1 ARG 214 HB3 0.08 0.06 0.07 -0.04 1.80 1.96 3a1uA1 ARG 214 HG2 0.06 0.01 -0.24 -0.04 1.67 1.47 3a1uA1 ARG 214 HG3 0.05 -0.06 0.00 -0.04 1.67 1.62 3a1uA1 ARG 214 HD2 0.05 -0.01 -0.03 -0.04 3.22 3.19 3a1uA1 ARG 214 HD3 0.06 0.11 -0.02 -0.04 3.22 3.32 3a1uA1 TYR 215 H 0.19 0.19 -0.17 -0.55 8.29 7.95 3a1uA1 TYR 215 HA -0.08 0.02 0.40 -0.75 4.56 4.15 3a1uA1 TYR 215 HB2 -0.02 0.31 0.07 -0.04 3.06 3.37 3a1uA1 TYR 215 HB3 0.01 0.09 0.04 -0.04 2.98 3.08 3a1uA1 TYR 215 HD2 -0.15 0.01 -0.27 -0.04 7.15 6.70 3a1uA1 TYR 215 HE2 -0.27 0.03 -0.07 -0.04 6.85 6.50 3a1uA1 PHE 216 H 0.31 0.48 -0.28 -0.55 8.34 8.30 3a1uA1 PHE 216 HA -0.04 -0.03 0.29 -0.75 4.62 4.08 3a1uA1 PHE 216 HB2 0.21 0.13 -0.02 -0.04 3.15 3.43 3a1uA1 PHE 216 HB3 0.09 0.12 0.07 -0.04 3.06 3.30 3a1uA1 PHE 216 HD2 0.17 0.00 -0.27 -0.04 7.28 7.15 3a1uA1 PHE 216 HE2 -0.00 -0.01 -0.06 -0.04 7.38 7.27 3a1uA1 PHE 216 HZ 0.01 -0.01 -0.28 -0.04 7.32 7.00 3a1uA1 ALA 217 H 0.18 0.65 -0.21 -0.55 8.40 8.48 3a1uA1 ALA 217 HA 0.26 -0.01 0.34 -0.75 4.34 4.18 3a1uA1 ALA 217 HB3 0.05 0.02 0.12 -0.04 1.41 1.56 3a1uA1 LEU 218 H -0.12 0.65 -0.13 -0.55 8.37 8.22 3a1uA1 LEU 218 HA -0.23 -0.03 0.42 -0.75 4.35 3.75 3a1uA1 LEU 218 HB2 -0.37 0.18 0.16 -0.04 1.64 1.57 3a1uA1 LEU 218 HB3 -0.34 -0.08 -0.03 -0.04 1.64 1.16 3a1uA1 LEU 218 HG -0.13 0.12 0.05 -0.04 1.64 1.64 3a1uA1 LEU 218 HD13 -0.05 -0.01 -0.06 -0.04 0.93 0.77 3a1uA1 LEU 218 HD23 -0.49 -0.03 -0.01 -0.04 0.89 0.32 3a1uA1 LYS 219 H -0.48 0.59 -0.20 -0.55 8.42 7.78 3a1uA1 LYS 219 HA -0.31 0.01 0.43 -0.75 4.32 3.70 3a1uA1 LYS 219 HB2 -1.00 0.12 0.06 -0.04 1.87 1.01 3a1uA1 LYS 219 HB3 -0.47 -0.19 0.01 -0.04 1.79 1.10 3a1uA1 LYS 219 HG2 -1.39 0.33 0.03 -0.04 1.46 0.39 3a1uA1 LYS 219 HG3 -1.55 -0.01 -0.04 -0.04 1.46 -0.19 3a1uA1 LYS 219 HD2 -0.44 -0.06 -0.10 -0.04 1.69 1.05 3a1uA1 LYS 219 HD3 -0.77 0.04 -0.06 -0.04 1.68 0.85 3a1uA1 LYS 219 HE2 -0.24 0.08 -0.01 -0.04 2.99 2.78 3a1uA1 LYS 219 HE3 -0.20 -0.15 0.00 -0.04 2.99 2.60 3a1uA1 TYR 220 H 0.02 0.74 -0.08 -0.55 8.29 8.42 3a1uA1 TYR 220 HA 0.12 -0.07 0.25 -0.75 4.56 4.11 3a1uA1 TYR 220 HB2 0.19 0.07 -0.05 -0.04 3.06 3.23 3a1uA1 TYR 220 HB3 0.14 0.12 0.12 -0.04 2.98 3.32 3a1uA1 TYR 220 HD2 0.13 0.02 0.02 -0.04 7.15 7.27 3a1uA1 TYR 220 HE2 0.04 0.04 -0.11 -0.04 6.85 6.78 3a1uA1 LEU 221 H -0.01 0.72 -0.11 -0.55 8.37 8.43 3a1uA1 LEU 221 HA -0.44 0.02 0.34 -0.75 4.35 3.52 3a1uA1 LEU 221 HB2 -0.28 0.12 0.08 -0.04 1.64 1.51 3a1uA1 LEU 221 HB3 -0.71 -0.12 -0.00 -0.04 1.64 0.76 3a1uA1 LEU 221 HG 0.02 0.17 0.05 -0.04 1.64 1.84 3a1uA1 LEU 221 HD13 -0.34 -0.04 -0.15 -0.04 0.93 0.36 3a1uA1 LEU 221 HD23 -0.37 -0.02 -0.05 -0.04 0.89 0.42 3a1uA1 SER 222 H -0.16 0.33 -0.50 -0.55 8.46 7.59 3a1uA1 SER 222 HA -0.05 0.06 0.50 -0.75 4.49 4.24 3a1uA1 SER 222 HB2 -0.14 0.03 0.11 -0.04 3.95 3.91 3a1uA1 SER 222 HB3 -0.09 -0.12 0.11 -0.04 3.93 3.80 3a1uA1 GLY 223 H -0.20 0.47 -0.55 -0.55 8.43 7.60 3a1uA1 GLY 223 HA2 -0.44 0.07 0.25 -0.51 4.01 3.38 3a1uA1 GLY 223 HA3 -0.26 -0.02 0.36 -0.51 4.01 3.58 3a1uA1 ASP 224 H -0.03 0.52 -0.10 -0.55 8.40 8.23 3a1uA1 ASP 224 HA 0.04 0.06 0.41 -0.75 4.63 4.39 3a1uA1 ASP 224 HB2 -0.04 0.11 0.08 -0.04 2.71 2.82 3a1uA1 ASP 224 HB3 0.08 -0.11 -0.01 -0.04 2.70 2.62 3a1uA1 PRO 225 HA 0.12 0.12 0.34 -0.51 4.44 4.51 3a1uA1 PRO 225 HB2 0.22 0.03 0.08 -0.04 2.28 2.58 3a1uA1 PRO 225 HB3 0.13 0.06 0.10 -0.04 2.02 2.26 3a1uA1 PRO 225 HG2 0.13 0.03 -0.05 -0.04 2.03 2.11 3a1uA1 PRO 225 HG3 0.08 0.08 0.08 -0.04 2.03 2.24 3a1uA1 PRO 225 HD2 0.13 -0.07 0.18 -0.04 3.68 3.88 3a1uA1 PRO 225 HD3 0.06 0.24 0.23 -0.04 3.65 4.14 3a1uA1 GLU 226 H 0.01 0.04 -0.24 -0.55 8.60 7.87 3a1uA1 GLU 226 HA -0.12 0.19 0.57 -0.75 4.29 4.17 3a1uA1 GLU 226 HB2 -0.77 0.01 0.03 -0.04 2.09 1.32 3a1uA1 GLU 226 HB3 -0.39 -0.03 0.02 -0.04 1.99 1.55 3a1uA1 GLU 226 HG2 -0.47 -0.00 -0.16 -0.04 2.34 1.67 3a1uA1 GLU 226 HG3 -0.35 0.02 -0.01 -0.04 2.34 1.96 3a1uA1 PHE 227 H 0.17 0.05 -0.13 -0.55 8.34 7.88 3a1uA1 PHE 227 HA -0.33 0.11 0.29 -0.75 4.62 3.94 3a1uA1 PHE 227 HB2 -0.21 -0.05 -0.15 -0.04 3.15 2.71 3a1uA1 PHE 227 HB3 -0.48 0.09 -0.11 -0.04 3.06 2.52 3a1uA1 PHE 227 HD2 -0.92 -0.05 -0.02 -0.04 7.28 6.25 3a1uA1 PHE 227 HE2 -0.00 0.03 -0.10 -0.04 7.38 7.27 3a1uA1 PHE 227 HZ 0.14 0.09 -0.10 -0.04 7.32 7.40 3a1uA1 TYR 228 H 0.21 0.57 -0.27 -0.55 8.29 8.25 3a1uA1 TYR 228 HA 0.28 0.05 0.49 -0.75 4.56 4.62 3a1uA1 TYR 228 HB2 -0.02 -0.08 0.03 -0.04 3.06 2.95 3a1uA1 TYR 228 HB3 0.02 0.17 -0.13 -0.04 2.98 3.00 3a1uA1 TYR 228 HD2 -0.13 0.05 -0.03 -0.04 7.15 6.99 3a1uA1 TYR 228 HE2 -0.05 0.01 -0.00 -0.04 6.85 6.77 3a1uA1 SER 229 H 0.06 0.29 -0.35 -0.55 8.46 7.91 3a1uA1 SER 229 HA -0.18 0.04 0.43 -0.75 4.49 4.03 3a1uA1 SER 229 HB2 -0.02 0.14 0.16 -0.04 3.95 4.19 3a1uA1 SER 229 HB3 -0.03 -0.05 0.02 -0.04 3.93 3.83 3a1uA1 GLU 230 H -0.05 0.55 -0.08 -0.55 8.60 8.48 3a1uA1 GLU 230 HA 0.00 0.05 0.48 -0.75 4.29 4.07 3a1uA1 GLU 230 HB2 -0.12 0.01 0.06 -0.04 2.09 2.00 3a1uA1 GLU 230 HB3 -0.11 -0.01 0.07 -0.04 1.99 1.91 3a1uA1 GLU 230 HG2 0.05 -0.02 -0.05 -0.04 2.34 2.28 3a1uA1 GLU 230 HG3 0.28 0.01 -0.20 -0.04 2.34 2.40 3a1uA1 GLY 231 H 0.15 0.51 -0.31 -0.55 8.43 8.23 3a1uA1 GLY 231 HA2 0.23 0.02 0.39 -0.51 4.01 4.14 3a1uA1 GLY 231 HA3 0.18 0.08 0.28 -0.51 4.01 4.04 3a1uA1 VAL 232 H -0.05 0.52 -0.09 -0.55 8.24 8.07 3a1uA1 VAL 232 HA -0.04 0.32 0.40 -0.75 4.13 4.06 3a1uA1 VAL 232 HB -0.16 0.05 0.09 -0.04 2.12 2.06 3a1uA1 VAL 232 HG13 -0.06 -0.01 -0.11 -0.04 0.97 0.74 3a1uA1 VAL 232 HG23 -0.36 0.07 -0.04 -0.04 0.95 0.57 3a1uA1 LYS 233 H -0.01 0.36 -0.44 -0.55 8.42 7.77 3a1uA1 LYS 233 HA -0.00 0.02 0.45 -0.75 4.32 4.02 3a1uA1 LYS 233 HB2 0.01 0.15 0.13 -0.04 1.87 2.12 3a1uA1 LYS 233 HB3 0.00 -0.06 0.04 -0.04 1.79 1.73 3a1uA1 LYS 233 HG2 -0.01 -0.08 0.02 -0.04 1.46 1.35 3a1uA1 LYS 233 HG3 -0.02 0.26 0.08 -0.04 1.46 1.74 3a1uA1 LYS 233 HD2 -0.01 -0.02 -0.03 -0.04 1.69 1.59 3a1uA1 LYS 233 HD3 -0.01 -0.03 -0.00 -0.04 1.68 1.59 3a1uA1 LYS 233 HE2 -0.01 -0.05 -0.05 -0.04 2.99 2.84 3a1uA1 LYS 233 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.88 3a1uA1 LEU 234 H 0.03 0.37 -0.29 -0.55 8.37 7.95 3a1uA1 LEU 234 HA 0.01 0.06 0.58 -0.75 4.35 4.24 3a1uA1 LEU 234 HB2 0.02 0.08 0.16 -0.04 1.64 1.85 3a1uA1 LEU 234 HB3 -0.01 -0.06 0.14 -0.04 1.64 1.67 3a1uA1 LEU 234 HG 0.03 0.16 0.03 -0.04 1.64 1.83 3a1uA1 LEU 234 HD13 -0.13 -0.03 -0.05 -0.04 0.93 0.67 3a1uA1 LEU 234 HD23 -0.03 -0.01 -0.00 -0.04 0.89 0.81 3a1uA1 GLY 235 H 0.05 0.31 -0.65 -0.55 8.43 7.59 3a1uA1 GLY 235 HA2 0.09 -0.01 0.22 -0.51 4.01 3.79 3a1uA1 GLY 235 HA3 0.32 0.12 0.75 -0.51 4.01 4.69 3a1uA1 LEU 236 H -0.02 0.38 -0.07 -0.55 8.37 8.11 3a1uA1 LEU 236 HA -0.60 0.04 0.37 -0.75 4.35 3.41 3a1uA1 LEU 236 HB2 -0.24 -0.06 -0.40 -0.04 1.64 0.90 3a1uA1 LEU 236 HB3 -0.36 0.04 -0.11 -0.04 1.64 1.16 3a1uA1 LEU 236 HG -0.16 0.05 -0.09 -0.04 1.64 1.39 3a1uA1 LEU 236 HD13 -0.73 -0.04 -0.05 -0.04 0.93 0.07 3a1uA1 LEU 236 HD23 -0.55 -0.00 -0.03 -0.04 0.89 0.27 3a1uA1 PRO 237 HA -0.00 0.05 0.43 -0.51 4.44 4.41 3a1uA1 PRO 237 HB2 0.04 0.11 0.01 -0.04 2.28 2.40 3a1uA1 PRO 237 HB3 -0.03 -0.00 0.12 -0.04 2.02 2.07 3a1uA1 PRO 237 HG2 0.07 -0.01 -0.01 -0.04 2.03 2.04 3a1uA1 PRO 237 HG3 -0.06 0.00 0.06 -0.04 2.03 1.99 3a1uA1 PRO 237 HD2 -0.21 0.04 0.15 -0.04 3.68 3.62 3a1uA1 PRO 237 HD3 -0.35 0.18 0.19 -0.04 3.65 3.63 3a1uA1 GLU 238 H 0.06 0.05 0.15 -0.55 8.60 8.31 3a1uA1 GLU 238 HA 0.21 0.12 0.57 -0.75 4.29 4.43 3a1uA1 GLU 238 HB2 0.07 -0.06 0.05 -0.04 2.09 2.12 3a1uA1 GLU 238 HB3 0.14 0.01 0.02 -0.04 1.99 2.12 3a1uA1 GLU 238 HG2 0.05 0.05 0.03 -0.04 2.34 2.43 3a1uA1 GLU 238 HG3 0.04 0.03 0.07 -0.04 2.34 2.43 3a1uA1 LEU 239 H 0.34 0.22 0.17 -0.55 8.37 8.55 3a1uA1 LEU 239 HA 0.05 0.14 0.82 -0.75 4.35 4.60 3a1uA1 LEU 239 HB2 -0.22 0.02 0.04 -0.04 1.64 1.43 3a1uA1 LEU 239 HB3 -0.06 -0.09 0.04 -0.04 1.64 1.49 3a1uA1 LEU 239 HG 0.05 0.12 -0.25 -0.04 1.64 1.52 3a1uA1 LEU 239 HD13 -0.45 0.02 -0.06 -0.04 0.93 0.39 3a1uA1 LEU 239 HD23 0.09 0.01 -0.06 -0.04 0.89 0.88 3a1uA1 SER 240 H -0.02 0.12 0.12 -0.55 8.46 8.14 3a1uA1 SER 240 HA -0.02 0.17 0.51 -0.75 4.49 4.40 3a1uA1 SER 240 HB2 -0.03 0.00 0.16 -0.04 3.95 4.04 3a1uA1 SER 240 HB3 -0.02 0.14 0.13 -0.04 3.93 4.14 3a1uA1 GLU 241 H -0.04 0.20 0.19 -0.55 8.60 8.40 3a1uA1 GLU 241 HA -0.10 0.16 0.47 -0.75 4.29 4.06 3a1uA1 GLU 241 HB2 -0.04 0.05 0.18 -0.04 2.09 2.25 3a1uA1 GLU 241 HB3 -0.05 -0.02 0.08 -0.04 1.99 1.97 3a1uA1 GLU 241 HG2 -0.06 -0.02 -0.01 -0.04 2.34 2.21 3a1uA1 GLU 241 HG3 -0.06 0.06 0.08 -0.04 2.34 2.38 3a1uA1 GLU 242 H -0.06 0.07 -0.14 -0.55 8.60 7.92 3a1uA1 GLU 242 HA -0.08 0.10 0.35 -0.75 4.29 3.91 3a1uA1 GLU 243 H -0.10 0.03 -0.32 -0.55 8.60 7.66 3a1uA1 GLU 243 HA -0.29 0.05 0.44 -0.75 4.29 3.74 3a1uA1 GLU 243 HB2 -0.08 0.09 0.13 -0.04 2.09 2.19 3a1uA1 GLU 243 HB3 -0.08 0.09 -0.01 -0.04 1.99 1.95 3a1uA1 GLU 243 HG2 -0.13 0.04 0.04 -0.04 2.34 2.25 3a1uA1 GLU 243 HG3 -0.08 -0.10 0.05 -0.04 2.34 2.17 3a1uA1 ARG 244 H -0.14 0.52 -0.12 -0.55 8.46 8.17 3a1uA1 ARG 244 HA -0.04 0.37 0.44 -0.75 4.34 4.35 3a1uA1 ARG 244 HB2 -0.19 -0.00 0.10 -0.04 1.90 1.76 3a1uA1 ARG 244 HB3 -0.20 0.05 -0.21 -0.04 1.80 1.40 3a1uA1 ARG 244 HG2 -0.41 0.12 -0.08 -0.04 1.67 1.26 3a1uA1 ARG 244 HG3 -0.31 -0.08 -0.06 -0.04 1.67 1.18 3a1uA1 ARG 244 HD2 -0.55 -0.01 -0.01 -0.04 3.22 2.61 3a1uA1 ARG 244 HD3 -1.66 0.01 -0.00 -0.04 3.22 1.52 3a1uA1 ILE 245 H -0.11 0.57 -0.15 -0.55 8.25 8.01 3a1uA1 ILE 245 HA -0.07 0.05 0.46 -0.75 4.18 3.87 3a1uA1 ILE 245 HB -0.08 0.06 0.13 -0.04 1.89 1.96 3a1uA1 ILE 245 HG12 -0.05 -0.04 0.03 -0.04 1.49 1.39 3a1uA1 ILE 245 HG13 -0.08 0.08 0.08 -0.04 1.21 1.25 3a1uA1 ILE 245 HG23 -0.05 -0.02 -0.11 -0.04 0.93 0.71 3a1uA1 ILE 245 HD13 -0.05 -0.03 -0.06 -0.04 0.88 0.69 3a1uA1 GLY 246 H -0.16 0.45 -0.28 -0.55 8.43 7.90 3a1uA1 GLY 246 HA2 -0.10 -0.02 0.41 -0.51 4.01 3.78 3a1uA1 GLY 246 HA3 -0.22 0.06 0.34 -0.51 4.01 3.68 3a1uA1 TYR 247 H -0.21 0.74 -0.01 -0.55 8.29 8.26 3a1uA1 TYR 247 HA -0.07 -0.04 0.48 -0.75 4.56 4.17 3a1uA1 TYR 247 HB2 -0.13 0.33 0.03 -0.04 3.06 3.24 3a1uA1 TYR 247 HB3 -0.13 -0.08 -0.17 -0.04 2.98 2.56 3a1uA1 TYR 247 HD2 -0.10 0.09 -0.04 -0.04 7.15 7.06 3a1uA1 TYR 247 HE2 -0.05 -0.06 -0.07 -0.04 6.85 6.63 3a1uA1 ARG 248 H 0.00 0.68 -0.11 -0.55 8.46 8.48 3a1uA1 ARG 248 HA -0.03 -0.01 0.43 -0.75 4.34 3.97 3a1uA1 ARG 248 HB2 -0.04 0.28 0.25 -0.04 1.90 2.34 3a1uA1 ARG 248 HB3 -0.03 0.07 0.19 -0.04 1.80 1.98 3a1uA1 ARG 248 HG2 -0.01 -0.08 -0.09 -0.04 1.67 1.45 3a1uA1 ARG 248 HG3 -0.02 -0.08 0.09 -0.04 1.67 1.61 3a1uA1 ARG 248 HD2 -0.01 -0.15 -0.01 -0.04 3.22 3.01 3a1uA1 ARG 248 HD3 -0.04 0.28 0.05 -0.04 3.22 3.47 3a1uA1 LEU 249 H -0.02 0.49 -0.29 -0.55 8.37 8.00 3a1uA1 LEU 249 HA 0.01 -0.00 0.42 -0.75 4.35 4.02 3a1uA1 LEU 249 HB2 -0.02 0.12 0.16 -0.04 1.64 1.86 3a1uA1 LEU 249 HB3 -0.01 -0.08 0.03 -0.04 1.64 1.55 3a1uA1 LEU 249 HG -0.03 0.33 0.11 -0.04 1.64 2.01 3a1uA1 LEU 249 HD13 -0.03 -0.03 -0.02 -0.04 0.93 0.82 3a1uA1 LEU 249 HD23 -0.01 -0.03 -0.03 -0.04 0.89 0.77 3a1uA1 LEU 250 H 0.01 0.53 -0.06 -0.55 8.37 8.31 3a1uA1 LEU 250 HA 0.05 0.00 0.49 -0.75 4.35 4.13 3a1uA1 LEU 250 HB2 0.03 0.08 0.18 -0.04 1.64 1.88 3a1uA1 LEU 250 HB3 0.07 0.08 0.16 -0.04 1.64 1.91 3a1uA1 LEU 250 HG 0.07 -0.05 0.10 -0.04 1.64 1.73 3a1uA1 LEU 250 HD13 0.06 -0.02 0.04 -0.04 0.93 0.96 3a1uA1 LEU 250 HD23 0.15 0.03 -0.08 -0.04 0.89 0.94 3a1uA1 ILE 251 H 0.01 0.61 -0.17 -0.55 8.25 8.14 3a1uA1 ILE 251 HA 0.06 0.02 0.43 -0.75 4.18 3.93 3a1uA1 ILE 251 HB -0.10 0.13 0.15 -0.04 1.89 2.03 3a1uA1 ILE 251 HG12 -0.80 -0.07 0.02 -0.04 1.49 0.60 3a1uA1 ILE 251 HG13 -0.18 0.06 0.07 -0.04 1.21 1.13 3a1uA1 ILE 251 HG23 -0.22 -0.01 -0.13 -0.04 0.93 0.53 3a1uA1 ILE 251 HD13 -0.29 -0.02 -0.06 -0.04 0.88 0.47 3a1uA1 ALA 252 H 0.06 0.56 -0.08 -0.55 8.40 8.40 3a1uA1 ALA 252 HA 0.23 -0.00 0.44 -0.75 4.34 4.26 3a1uA1 ALA 252 HB3 0.11 0.02 0.12 -0.04 1.41 1.62 3a1uA1 LYS 253 H 0.09 0.66 -0.15 -0.55 8.42 8.47 3a1uA1 LYS 253 HA 0.08 -0.04 0.46 -0.75 4.32 4.07 3a1uA1 LYS 253 HB2 0.06 0.21 0.23 -0.04 1.87 2.33 3a1uA1 LYS 253 HB3 0.06 -0.02 -0.01 -0.04 1.79 1.77 3a1uA1 LYS 253 HG2 0.02 -0.01 0.02 -0.04 1.46 1.45 3a1uA1 LYS 253 HG3 0.03 -0.05 0.05 -0.04 1.46 1.44 3a1uA1 LYS 253 HD2 0.05 -0.08 -0.04 -0.04 1.69 1.57 3a1uA1 LYS 253 HD3 0.02 0.02 0.02 -0.04 1.68 1.70 3a1uA1 LYS 253 HE2 0.02 -0.04 0.01 -0.04 2.99 2.93 3a1uA1 LYS 253 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.90 3a1uA1 ARG 254 H 0.15 0.57 -0.16 -0.55 8.46 8.47 3a1uA1 ARG 254 HA 0.08 -0.01 0.47 -0.75 4.34 4.13 3a1uA1 ARG 254 HB2 0.15 0.02 0.12 -0.04 1.90 2.16 3a1uA1 ARG 254 HB3 0.29 0.10 0.12 -0.04 1.80 2.27 3a1uA1 ARG 254 HG2 -0.32 0.05 -0.16 -0.04 1.67 1.20 3a1uA1 ARG 254 HG3 -0.15 -0.06 -0.23 -0.04 1.67 1.20 3a1uA1 ARG 254 HD2 0.03 -0.10 0.09 -0.04 3.22 3.20 3a1uA1 ARG 254 HD3 0.01 -0.03 0.03 -0.04 3.22 3.19 3a1uA1 LYS 255 H 0.18 0.56 -0.13 -0.55 8.42 8.47 3a1uA1 LYS 255 HA 0.07 0.04 0.53 -0.75 4.32 4.20 3a1uA1 LYS 255 HB2 0.12 0.12 0.19 -0.04 1.87 2.26 3a1uA1 LYS 255 HB3 -0.16 -0.07 0.02 -0.04 1.79 1.54 3a1uA1 LYS 255 HG2 -0.02 -0.03 0.01 -0.04 1.46 1.37 3a1uA1 LYS 255 HG3 0.13 0.13 0.02 -0.04 1.46 1.69 3a1uA1 LYS 255 HD2 -0.31 -0.04 -0.05 -0.04 1.69 1.25 3a1uA1 LYS 255 HD3 -0.47 0.02 -0.01 -0.04 1.68 1.18 3a1uA1 LYS 255 HE2 -0.11 -0.04 -0.18 -0.04 2.99 2.61 3a1uA1 LYS 255 HE3 -0.02 0.04 -0.18 -0.04 2.99 2.79 3a1uA1 ARG 256 H 0.22 0.66 -0.06 -0.55 8.46 8.73 3a1uA1 ARG 256 HA 0.20 -0.04 0.43 -0.75 4.34 4.18 3a1uA1 GLU 257 H 0.09 0.59 -0.16 -0.55 8.60 8.58 3a1uA1 GLU 257 HA 0.03 -0.03 0.41 -0.75 4.29 3.94 3a1uA1 GLU 257 HB2 0.07 0.16 0.16 -0.04 2.09 2.44 3a1uA1 GLU 257 HB3 0.04 -0.05 0.02 -0.04 1.99 1.95 3a1uA1 GLU 257 HG2 0.03 -0.08 0.04 -0.04 2.34 2.29 3a1uA1 GLU 257 HG3 0.05 0.19 0.10 -0.04 2.34 2.64 3a1uA1 TYR 258 H 0.17 0.53 -0.18 -0.55 8.29 8.26 3a1uA1 TYR 258 HA -0.01 0.02 0.47 -0.75 4.56 4.29 3a1uA1 TYR 258 HB2 -0.03 0.08 0.14 -0.04 3.06 3.20 3a1uA1 TYR 258 HB3 -0.01 0.07 0.12 -0.04 2.98 3.12 3a1uA1 TYR 258 HD2 -0.01 -0.02 -0.07 -0.04 7.15 7.01 3a1uA1 TYR 258 HE2 0.04 0.05 -0.00 -0.04 6.85 6.89 3a1uA1 VAL 259 H 0.14 0.62 -0.12 -0.55 8.24 8.34 3a1uA1 VAL 259 HA 0.04 0.01 0.38 -0.75 4.13 3.80 3a1uA1 VAL 259 HB 0.10 0.16 0.17 -0.04 2.12 2.51 3a1uA1 VAL 259 HG13 0.03 -0.02 -0.12 -0.04 0.97 0.82 3a1uA1 VAL 259 HG23 0.17 0.04 -0.12 -0.04 0.95 1.00 3a1uA1 GLU 260 H 0.00 0.66 -0.09 -0.55 8.60 8.63 3a1uA1 GLU 260 HA -0.05 -0.06 0.41 -0.75 4.29 3.83 3a1uA1 GLU 260 HB2 -0.02 0.20 0.15 -0.04 2.09 2.37 3a1uA1 GLU 260 HB3 -0.04 -0.06 0.01 -0.04 1.99 1.86 3a1uA1 GLU 260 HG2 -0.02 -0.10 0.03 -0.04 2.34 2.21 3a1uA1 GLU 260 HG3 0.00 0.29 0.06 -0.04 2.34 2.65 3a1uA1 ASN 261 H -0.13 0.50 -0.28 -0.55 8.53 8.07 3a1uA1 ASN 261 HA -0.12 0.00 0.46 -0.75 4.76 4.35 3a1uA1 ASN 261 HB2 -0.13 0.04 0.13 -0.04 2.88 2.88 3a1uA1 ASN 261 HB3 -0.37 0.14 0.15 -0.04 2.79 2.66 3a1uA1 ASN 261 HD21 -0.12 -0.03 -0.04 -0.04 7.03 6.81 3a1uA1 ASN 261 HD22 -0.35 0.06 -0.08 -0.04 7.74 7.34 3a1uA1 VAL 262 H -0.30 0.62 -0.03 -0.55 8.24 7.98 3a1uA1 VAL 262 HA -0.42 0.04 0.46 -0.75 4.13 3.46 3a1uA1 VAL 262 HB -0.07 0.05 0.13 -0.04 2.12 2.19 3a1uA1 VAL 262 HG13 0.06 -0.02 -0.14 -0.04 0.97 0.82 3a1uA1 VAL 262 HG23 -0.32 0.09 -0.00 -0.04 0.95 0.67 3a1uA1 VAL 263 H -0.08 0.65 -0.16 -0.55 8.24 8.10 3a1uA1 VAL 263 HA 0.16 -0.05 0.33 -0.75 4.13 3.82 3a1uA1 VAL 263 HB -0.11 0.15 0.12 -0.04 2.12 2.24 3a1uA1 VAL 263 HG13 -0.33 -0.03 -0.10 -0.04 0.97 0.47 3a1uA1 VAL 263 HG23 -0.26 0.01 -0.03 -0.04 0.95 0.63 3a1uA1 LYS 264 H -0.06 0.48 -0.21 -0.55 8.42 8.08 3a1uA1 LYS 264 HA 0.01 0.01 0.49 -0.75 4.32 4.08 3a1uA1 GLU 265 H -0.09 0.45 -0.21 -0.55 8.60 8.20 3a1uA1 GLU 265 HA -0.00 0.07 0.53 -0.75 4.29 4.13 3a1uA1 GLU 265 HB2 -0.34 0.09 0.13 -0.04 2.09 1.93 3a1uA1 GLU 265 HB3 -0.00 -0.09 0.05 -0.04 1.99 1.91 3a1uA1 GLU 265 HG2 -0.17 0.13 0.06 -0.04 2.34 2.32 3a1uA1 GLU 265 HG3 -0.25 -0.03 0.01 -0.04 2.34 2.03 3a1uA1 ALA 266 H 0.09 0.43 -0.13 -0.55 8.40 8.24 3a1uA1 ALA 266 HA 0.01 0.11 0.82 -0.75 4.34 4.53 3a1uA1 ALA 266 HB3 0.03 -0.01 -0.05 -0.04 1.41 1.35 3a1uA1 PHE 267 H 0.25 0.55 -0.02 -0.55 8.34 8.56 3a1uA1 PHE 267 HA 0.01 0.19 1.10 -0.75 4.62 5.17 3a1uA1 PHE 267 HB2 -0.02 0.29 0.15 -0.04 3.15 3.54 3a1uA1 PHE 267 HB3 -0.01 -0.16 -0.01 -0.04 3.06 2.83 3a1uA1 PHE 267 HD2 -0.02 0.00 -0.05 -0.04 7.28 7.17 3a1uA1 PHE 267 HE2 -0.02 0.09 -0.09 -0.04 7.38 7.32 3a1uA1 PHE 267 HZ 0.00 -0.03 -0.11 -0.04 7.32 7.14 3a1uA1 ALA 268 H 0.07 0.30 0.19 -0.55 8.40 8.41 3a1uA1 ALA 268 HA 0.07 0.15 0.53 -0.75 4.34 4.33 3a1uA1 ALA 268 HB3 0.03 0.03 -0.01 -0.04 1.41 1.42 3a1uA1 ASP 269 H 0.03 0.16 0.06 -0.55 8.40 8.10 3a1uA1 ASP 269 HA 0.03 0.14 -0.03 -0.75 4.63 4.02