============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. TYR 3 0.840 -37.129 -51.741 -13.843 -99.200 -91.000 PHE 4 1.000 -40.901 -54.789 -12.564 -99.200 -91.000 HIS 9 0.900 -39.569 -36.496 -6.858 -99.200 -91.000 TRP 16 1.040 -25.060 -45.785 -15.070 -99.200 -91.000 TRP6 16 1.020 -26.121 -45.991 -17.172 -99.200 -91.000 PHE 30 1.000 -13.895 -62.361 -8.379 -99.200 -91.000 TYR 41 0.840 -34.005 -45.765 -14.146 -99.200 -91.000 PHE 51 1.000 -24.244 -52.419 -18.677 -99.200 -91.000 HIS 52 0.900 -32.443 -51.281 -21.985 -99.200 -91.000 TYR 59 0.840 -18.851 -59.378 -22.409 -99.200 -91.000 PHE 79 1.000 -29.415 -47.489 -9.432 -99.200 -91.000 TYR 80 0.840 -29.903 -54.579 -12.141 -99.200 -91.000 TYR 92 0.840 -29.865 -59.115 -7.658 -99.200 -91.000 HIS 100 0.900 -20.351 -40.558 7.166 -99.200 -91.000 PHE 112 1.000 -16.749 -60.162 -3.408 -99.200 -91.000 PHE 119 1.000 -22.131 -69.150 -7.658 -99.200 -91.000 HIS 126 0.900 -24.573 -53.785 -10.093 -99.200 -91.000 HIS 129 0.900 -20.763 -44.007 -10.507 -99.200 -91.000 PHE 131 1.000 -14.372 -47.519 -13.018 -99.200 -91.000 PHE 136 1.000 -11.586 -52.537 0.500 -99.200 -91.000 PHE 141 1.000 -12.377 -64.905 -4.225 -99.200 -91.000 TRP 148 1.040 -3.801 -63.556 -7.463 -99.200 -91.000 TRP6 148 1.020 -4.234 -62.214 -9.337 -99.200 -91.000 PHE 157 1.000 -11.303 -53.228 -10.324 -99.200 -91.000 TYR 166 0.840 -12.672 -43.161 -9.057 -99.200 -91.000 TYR 170 0.840 -13.579 -47.469 -0.740 -99.200 -91.000 PHE 175 1.000 -0.805 -51.437 -1.798 -99.200 -91.000 TYR 178 0.840 -6.321 -57.769 2.326 -99.200 -91.000 TRP 193 1.040 -15.403 -42.339 -16.739 -99.200 -91.000 TRP6 193 1.020 -16.240 -42.907 -14.600 -99.200 -91.000 PHE 195 1.000 -17.251 -34.165 -14.035 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2c46A1 ASN -5 HA 0.01 -0.10 0.25 -0.75 4.76 4.17 2c46A1 ASN -5 HB2 0.07 0.05 0.09 -0.04 2.88 3.05 2c46A1 ASN -5 HB3 0.19 0.03 0.14 -0.04 2.79 3.11 2c46A1 ASN -5 HD21 0.05 -0.23 0.12 -0.04 7.03 6.93 2c46A1 ASN -5 HD22 0.12 0.10 0.06 -0.04 7.74 7.99 2c46A1 LEU -4 H -0.02 0.04 0.02 -0.55 8.37 7.87 2c46A1 LEU -4 HA -0.01 0.13 0.28 -0.75 4.35 4.00 2c46A1 LEU -4 HB2 -0.07 -0.17 -0.25 -0.04 1.64 1.12 2c46A1 LEU -4 HB3 -0.06 0.10 -0.00 -0.04 1.64 1.63 2c46A1 LEU -4 HG -0.03 -0.01 0.02 -0.04 1.64 1.58 2c46A1 LEU -4 HD13 -0.06 -0.03 0.02 -0.04 0.93 0.82 2c46A1 LEU -4 HD23 -0.02 0.03 -0.04 -0.04 0.89 0.82 2c46A1 TYR -3 H -0.00 0.12 -0.34 -0.55 8.29 7.52 2c46A1 TYR -3 HA -0.19 0.19 0.31 -0.75 4.56 4.11 2c46A1 TYR -3 HB2 -0.27 0.14 -0.24 -0.04 3.06 2.65 2c46A1 TYR -3 HB3 -0.57 -0.09 -0.11 -0.04 2.98 2.17 2c46A1 TYR -3 HD2 -1.08 0.15 -0.36 -0.04 7.15 5.81 2c46A1 TYR -3 HE2 -0.14 0.05 -0.03 -0.04 6.85 6.69 2c46A1 PHE -2 H 0.01 0.24 -0.38 -0.55 8.34 7.65 2c46A1 PHE -2 HA -0.20 0.15 0.66 -0.75 4.62 4.47 2c46A1 PHE -2 HB2 -0.01 0.09 0.04 -0.04 3.15 3.24 2c46A1 PHE -2 HB3 -0.03 -0.01 0.14 -0.04 3.06 3.12 2c46A1 PHE -2 HD2 0.02 0.08 -0.01 -0.04 7.28 7.33 2c46A1 PHE -2 HE2 0.10 -0.05 -0.01 -0.04 7.38 7.38 2c46A1 PHE -2 HZ 0.08 -0.05 -0.01 -0.04 7.32 7.30 2c46A1 GLN -1 H -0.08 0.51 -0.36 -0.55 8.47 7.99 2c46A1 GLN -1 HA -0.01 0.10 0.82 -0.75 4.36 4.51 2c46A1 GLN -1 HB2 -0.04 0.10 0.04 -0.04 2.15 2.21 2c46A1 GLN -1 HB3 -0.02 -0.10 0.11 -0.04 2.02 1.97 2c46A1 GLN -1 HG2 0.03 0.03 -0.26 -0.04 2.40 2.16 2c46A1 GLN -1 HG3 0.01 -0.00 -0.05 -0.04 2.39 2.31 2c46A1 GLN -1 HE21 0.01 -0.03 -0.09 -0.04 6.97 6.82 2c46A1 GLN -1 HE22 0.03 0.12 -0.17 -0.04 7.69 7.63 2c46A1 SER 0 H -0.04 0.06 0.11 -0.55 8.46 8.05 2c46A1 SER 0 HA -0.07 -0.00 0.36 -0.75 4.49 4.02 2c46A1 SER 0 HB2 -0.03 0.05 0.15 -0.04 3.95 4.08 2c46A1 SER 0 HB3 -0.02 0.02 0.09 -0.04 3.93 3.98 2c46A1 MET 1 H -0.11 0.11 0.15 -0.55 8.47 8.07 2c46A1 MET 1 HA -0.14 0.24 0.77 -0.75 4.52 4.64 2c46A1 MET 1 HB2 -0.22 0.01 0.10 -0.04 2.15 2.00 2c46A1 MET 1 HB3 -0.16 -0.01 0.03 -0.04 2.03 1.85 2c46A1 MET 1 HG2 -0.37 0.05 0.02 -0.04 2.63 2.29 2c46A1 MET 1 HG3 -0.27 0.03 0.16 -0.04 2.56 2.44 2c46A1 MET 1 HE3 -1.39 0.00 -0.20 -0.04 2.10 0.47 2c46A1 ALA 2 H -0.07 0.01 -0.24 -0.55 8.40 7.56 2c46A1 ALA 2 HA -0.13 0.07 0.24 -0.75 4.34 3.77 2c46A1 ALA 2 HB3 -0.07 -0.00 0.03 -0.04 1.41 1.34 2c46A1 HIS 3 H 0.04 0.10 -0.33 -0.55 8.41 7.68 2c46A1 HIS 3 HA 0.00 0.22 0.84 -0.75 4.63 4.94 2c46A1 HIS 3 HB2 -0.01 -0.04 0.06 -0.04 3.26 3.23 2c46A1 HIS 3 HB3 0.00 0.00 0.19 -0.04 3.20 3.35 2c46A1 HIS 3 HD2 0.01 0.01 0.01 -0.04 6.97 6.96 2c46A1 HIS 3 HE1 -0.00 -0.01 -0.05 -0.04 7.75 7.64 2c46A1 ASN 4 H -0.01 0.69 -0.43 -0.55 8.53 8.23 2c46A1 ASN 4 HA 0.09 0.13 0.86 -0.75 4.76 5.08 2c46A1 ASN 4 HB2 -0.07 0.04 0.18 -0.04 2.88 2.99 2c46A1 ASN 4 HB3 0.14 0.00 0.03 -0.04 2.79 2.92 2c46A1 ASN 4 HD21 -0.06 -0.05 -0.04 -0.04 7.03 6.84 2c46A1 ASN 4 HD22 -0.13 0.03 0.00 -0.04 7.74 7.60 2c46A1 LYS 5 H 0.10 0.12 -0.12 -0.55 8.42 7.97 2c46A1 LYS 5 HA 0.11 0.15 0.84 -0.75 4.32 4.68 2c46A1 LYS 5 HB2 0.08 -0.04 0.02 -0.04 1.87 1.88 2c46A1 LYS 5 HB3 0.08 0.03 -0.05 -0.04 1.79 1.81 2c46A1 LYS 5 HG2 0.06 0.04 0.10 -0.04 1.46 1.62 2c46A1 LYS 5 HG3 0.06 0.00 0.08 -0.04 1.46 1.56 2c46A1 LYS 5 HD2 0.06 -0.03 0.00 -0.04 1.69 1.68 2c46A1 LYS 5 HD3 0.06 0.00 -0.01 -0.04 1.68 1.69 2c46A1 LYS 5 HE2 0.05 -0.01 0.02 -0.04 2.99 3.02 2c46A1 LYS 5 HE3 0.06 -0.03 0.01 -0.04 2.99 2.99 2c46A1 ILE 6 H 0.05 0.10 0.12 -0.55 8.25 7.97 2c46A1 ILE 6 HA -0.27 0.11 0.52 -0.75 4.18 3.79 2c46A1 ILE 6 HB -0.49 0.05 0.06 -0.04 1.89 1.48 2c46A1 ILE 6 HG12 0.02 0.02 0.07 -0.04 1.49 1.56 2c46A1 ILE 6 HG13 0.01 -0.05 -0.09 -0.04 1.21 1.04 2c46A1 ILE 6 HG23 -0.19 0.01 -0.02 -0.04 0.93 0.68 2c46A1 ILE 6 HD13 0.10 0.00 -0.02 -0.04 0.88 0.92 2c46A1 PRO 7 HA 0.07 0.11 0.38 -0.51 4.44 4.48 2c46A1 PRO 7 HB2 0.01 0.05 -0.05 -0.04 2.28 2.25 2c46A1 PRO 7 HB3 0.03 -0.04 0.10 -0.04 2.02 2.07 2c46A1 PRO 7 HG2 -0.66 0.07 0.07 -0.04 2.03 1.47 2c46A1 PRO 7 HG3 -0.22 -0.01 0.08 -0.04 2.03 1.84 2c46A1 PRO 7 HD2 -0.81 0.12 0.14 -0.04 3.68 3.08 2c46A1 PRO 7 HD3 -0.54 0.13 0.21 -0.04 3.65 3.40 2c46A1 PRO 8 HA 0.13 0.05 0.58 -0.51 4.44 4.68 2c46A1 PRO 8 HB2 0.05 0.04 0.03 -0.04 2.28 2.37 2c46A1 PRO 8 HB3 0.07 0.09 0.15 -0.04 2.02 2.29 2c46A1 PRO 8 HG2 0.16 -0.02 0.11 -0.04 2.03 2.24 2c46A1 PRO 8 HG3 0.09 0.05 0.10 -0.04 2.03 2.22 2c46A1 PRO 8 HD2 0.13 0.02 0.23 -0.04 3.68 4.03 2c46A1 PRO 8 HD3 0.10 0.19 0.18 -0.04 3.65 4.08 2c46A1 ARG 9 H 0.13 0.12 0.21 -0.55 8.46 8.37 2c46A1 ARG 9 HA 0.16 0.00 0.35 -0.75 4.34 4.10 2c46A1 ARG 9 HB2 0.13 0.00 0.11 -0.04 1.90 2.10 2c46A1 ARG 9 HB3 0.28 0.00 0.21 -0.04 1.80 2.26 2c46A1 ARG 9 HG2 -0.09 0.00 -0.31 -0.04 1.67 1.23 2c46A1 ARG 9 HG3 -0.22 0.00 0.02 -0.04 1.67 1.43 2c46A1 ARG 9 HD2 -1.05 0.00 0.13 -0.04 3.22 2.26 2c46A1 ARG 9 HD3 -0.33 0.28 0.19 -0.04 3.22 3.32 2c46A1 TRP 10 H 0.35 0.25 -0.28 -0.55 7.97 7.74 2c46A1 TRP 10 HA 0.03 0.18 0.60 -0.75 4.62 4.68 2c46A1 TRP 10 HB2 -0.08 -0.04 -0.11 -0.04 3.23 2.96 2c46A1 TRP 10 HB3 -0.05 0.05 0.03 -0.04 3.23 3.22 2c46A1 TRP 10 HD1 -0.32 -0.03 0.03 -0.04 7.22 6.85 2c46A1 TRP 10 HE1 -0.17 0.41 0.01 -0.04 10.20 10.41 2c46A1 TRP 10 HE3 -0.05 -0.09 -0.34 -0.04 7.59 7.08 2c46A1 TRP 10 HZ2 0.07 0.03 -0.01 -0.04 7.44 7.49 2c46A1 TRP 10 HZ3 -0.01 0.02 -0.06 -0.04 7.13 7.03 2c46A1 TRP 10 HH2 0.05 -0.13 0.00 -0.04 7.19 7.07 2c46A1 LEU 11 H 0.28 -0.01 0.02 -0.55 8.37 8.12 2c46A1 LEU 11 HA 0.27 0.15 0.23 -0.75 4.35 4.25 2c46A1 LEU 11 HB2 0.14 -0.11 0.11 -0.04 1.64 1.74 2c46A1 LEU 11 HB3 0.10 0.03 -0.03 -0.04 1.64 1.70 2c46A1 LEU 11 HG 0.30 -0.03 0.08 -0.04 1.64 1.95 2c46A1 LEU 11 HD13 0.13 0.00 0.05 -0.04 0.93 1.07 2c46A1 LEU 11 HD23 0.29 0.04 0.07 -0.04 0.89 1.25 2c46A1 ASN 12 H 0.00 -0.04 -0.26 -0.55 8.53 7.68 2c46A1 ASN 12 HA -0.17 0.25 0.75 -0.75 4.76 4.84 2c46A1 ASN 12 HB2 0.12 -0.04 -0.01 -0.04 2.88 2.91 2c46A1 ASN 12 HB3 0.03 -0.00 0.10 -0.04 2.79 2.88 2c46A1 ASN 12 HD21 0.07 -0.01 -0.06 -0.04 7.03 6.99 2c46A1 ASN 12 HD22 0.12 0.00 -0.04 -0.04 7.74 7.79 2c46A1 CYS 13 H -0.44 0.20 -0.46 -0.55 8.50 7.25 2c46A1 CYS 13 HA -1.92 0.01 0.57 -0.75 4.58 2.48 2c46A1 CYS 13 HB2 -0.71 0.20 0.22 -0.04 2.97 2.64 2c46A1 CYS 13 HB3 -0.73 0.12 0.18 -0.04 2.97 2.50 2c46A1 PRO 14 HA -0.40 0.01 0.46 -0.51 4.44 3.99 2c46A1 PRO 14 HB2 -0.20 0.07 -0.04 -0.04 2.28 2.06 2c46A1 PRO 14 HB3 -0.19 -0.01 0.11 -0.04 2.02 1.89 2c46A1 PRO 14 HG2 0.01 0.04 0.03 -0.04 2.03 2.08 2c46A1 PRO 14 HG3 0.03 0.07 0.08 -0.04 2.03 2.16 2c46A1 PRO 14 HD2 -1.31 0.01 0.23 -0.04 3.68 2.56 2c46A1 PRO 14 HD3 -0.71 0.14 0.21 -0.04 3.65 3.24 2c46A1 ARG 15 H -0.48 0.08 0.17 -0.55 8.46 7.68 2c46A1 ARG 15 HA -0.80 0.09 0.39 -0.75 4.34 3.26 2c46A1 ARG 15 HB2 -0.65 -0.03 0.14 -0.04 1.90 1.32 2c46A1 ARG 15 HB3 -1.59 -0.04 -0.02 -0.04 1.80 0.11 2c46A1 ARG 15 HG2 -1.15 0.02 -0.00 -0.04 1.67 0.50 2c46A1 ARG 15 HG3 -0.63 0.04 0.07 -0.04 1.67 1.11 2c46A1 ARG 15 HD2 -0.41 -0.04 0.03 -0.04 3.22 2.76 2c46A1 ARG 15 HD3 -0.60 -0.10 0.00 -0.04 3.22 2.49 2c46A1 ARG 16 H -0.35 0.20 0.00 -0.55 8.46 7.76 2c46A1 ARG 16 HA -0.19 0.16 0.96 -0.75 4.34 4.52 2c46A1 ARG 16 HB2 -0.15 0.14 0.04 -0.04 1.90 1.89 2c46A1 ARG 16 HB3 -0.19 -0.06 -0.22 -0.04 1.80 1.29 2c46A1 ARG 16 HG2 -0.40 -0.16 -0.03 -0.04 1.67 1.04 2c46A1 ARG 16 HG3 -0.33 0.08 -0.14 -0.04 1.67 1.24 2c46A1 ARG 16 HD2 -0.63 0.07 -0.08 -0.04 3.22 2.54 2c46A1 ARG 16 HD3 -0.54 -0.08 -0.08 -0.04 3.22 2.48 2c46A1 GLY 17 H -0.13 0.63 0.27 -0.55 8.43 8.65 2c46A1 GLY 17 HA2 -0.13 0.11 0.86 -0.51 4.01 4.34 2c46A1 GLY 17 HA3 -0.15 0.01 0.40 -0.51 4.01 3.76 2c46A1 GLN 18 H -0.06 0.54 0.33 -0.55 8.47 8.74 2c46A1 GLN 18 HA 0.02 0.07 0.63 -0.75 4.36 4.33 2c46A1 GLN 18 HB2 0.00 -0.03 0.20 -0.04 2.15 2.28 2c46A1 GLN 18 HB3 0.03 0.02 0.11 -0.04 2.02 2.14 2c46A1 GLN 18 HG2 -0.02 0.04 0.09 -0.04 2.40 2.46 2c46A1 GLN 18 HG3 0.01 -0.03 0.08 -0.04 2.39 2.40 2c46A1 GLN 18 HE21 0.05 -0.03 0.03 -0.04 6.97 6.98 2c46A1 GLN 18 HE22 0.03 -0.03 0.05 -0.04 7.69 7.70 2c46A1 PRO 19 HA 0.09 0.23 0.53 -0.51 4.44 4.78 2c46A1 PRO 19 HB2 0.06 -0.10 -0.05 -0.04 2.28 2.15 2c46A1 PRO 19 HB3 0.06 0.03 -0.16 -0.04 2.02 1.91 2c46A1 PRO 19 HG2 0.07 0.05 0.02 -0.04 2.03 2.13 2c46A1 PRO 19 HG3 0.11 0.06 -0.01 -0.04 2.03 2.16 2c46A1 PRO 19 HD2 0.07 0.05 0.20 -0.04 3.68 3.96 2c46A1 PRO 19 HD3 0.12 0.17 0.20 -0.04 3.65 4.11 2c46A1 VAL 20 H 0.14 0.86 0.40 -0.55 8.24 9.09 2c46A1 VAL 20 HA 0.13 0.10 0.53 -0.75 4.13 4.13 2c46A1 VAL 20 HB 0.24 -0.04 0.22 -0.04 2.12 2.50 2c46A1 VAL 20 HG13 0.14 -0.02 -0.17 -0.04 0.97 0.87 2c46A1 VAL 20 HG23 0.17 0.06 0.01 -0.04 0.95 1.14 2c46A1 ALA 21 H 0.18 0.22 0.17 -0.55 8.40 8.42 2c46A1 ALA 21 HA 0.25 0.05 0.29 -0.75 4.34 4.18 2c46A1 ALA 21 HB3 0.16 0.04 0.03 -0.04 1.41 1.60 2c46A1 GLY 22 H 0.10 0.18 -0.64 -0.55 8.43 7.51 2c46A1 GLY 22 HA2 0.05 0.02 0.06 -0.51 4.01 3.62 2c46A1 GLY 22 HA3 0.05 0.06 0.28 -0.51 4.01 3.89 2c46A1 ARG 23 H 0.04 0.34 -0.35 -0.55 8.46 7.94 2c46A1 ARG 23 HA -0.18 0.24 0.88 -0.75 4.34 4.52 2c46A1 PHE 24 H 0.14 0.32 0.26 -0.55 8.34 8.51 2c46A1 PHE 24 HA -0.03 0.35 1.21 -0.75 4.62 5.39 2c46A1 PHE 24 HB2 0.01 -0.08 0.10 -0.04 3.15 3.15 2c46A1 PHE 24 HB3 0.02 0.02 -0.04 -0.04 3.06 3.02 2c46A1 PHE 24 HD2 -0.07 0.05 -0.06 -0.04 7.28 7.15 2c46A1 PHE 24 HE2 -0.35 -0.01 -0.09 -0.04 7.38 6.89 2c46A1 PHE 24 HZ -1.88 -0.02 -0.09 -0.04 7.32 5.29 2c46A1 LEU 25 H 0.14 0.63 0.19 -0.55 8.37 8.78 2c46A1 LEU 25 HA 0.11 0.27 0.87 -0.75 4.35 4.84 2c46A1 LEU 25 HB2 0.10 -0.03 -0.15 -0.04 1.64 1.52 2c46A1 LEU 25 HB3 0.10 -0.12 0.05 -0.04 1.64 1.63 2c46A1 LEU 25 HG 0.08 0.09 -0.28 -0.04 1.64 1.49 2c46A1 LEU 25 HD13 0.13 0.04 -0.16 -0.04 0.93 0.89 2c46A1 LEU 25 HD23 0.19 -0.03 -0.12 -0.04 0.89 0.89 2c46A1 PRO 26 HA 0.11 0.26 0.93 -0.51 4.44 5.23 2c46A1 PRO 26 HB2 0.03 0.14 -0.01 -0.04 2.28 2.40 2c46A1 PRO 26 HB3 0.30 -0.09 0.01 -0.04 2.02 2.20 2c46A1 PRO 26 HG2 -0.10 -0.03 0.09 -0.04 2.03 1.95 2c46A1 PRO 26 HG3 0.00 0.02 0.01 -0.04 2.03 2.02 2c46A1 PRO 26 HD2 0.04 0.23 0.06 -0.04 3.68 3.97 2c46A1 PRO 26 HD3 0.13 0.16 0.04 -0.04 3.65 3.95 2c46A1 LEU 27 H 0.08 0.40 0.42 -0.55 8.37 8.72 2c46A1 LEU 27 HA -0.09 0.18 0.83 -0.75 4.35 4.52 2c46A1 LEU 27 HB2 0.15 0.24 0.15 -0.04 1.64 2.14 2c46A1 LEU 27 HB3 0.06 -0.01 -0.17 -0.04 1.64 1.48 2c46A1 LEU 27 HG 0.16 -0.11 -0.19 -0.04 1.64 1.46 2c46A1 LEU 27 HD13 0.06 0.03 -0.13 -0.04 0.93 0.85 2c46A1 LEU 27 HD23 0.12 -0.01 -0.16 -0.04 0.89 0.80 2c46A1 LYS 28 H -0.11 0.54 0.15 -0.55 8.42 8.45 2c46A1 LYS 28 HA 0.08 -0.25 0.21 -0.75 4.32 3.60 2c46A1 LYS 28 HB2 -0.07 0.03 0.23 -0.04 1.87 2.01 2c46A1 LYS 28 HB3 -0.19 0.18 0.08 -0.04 1.79 1.82 2c46A1 LYS 28 HG2 -0.32 0.05 0.09 -0.04 1.46 1.25 2c46A1 LYS 28 HG3 0.08 0.16 -0.23 -0.04 1.46 1.43 2c46A1 LYS 28 HD2 -1.29 -0.12 0.00 -0.04 1.69 0.24 2c46A1 LYS 28 HD3 -0.73 0.14 -0.30 -0.04 1.68 0.74 2c46A1 LYS 28 HE2 -0.94 -0.15 -0.11 -0.04 2.99 1.76 2c46A1 LYS 28 HE3 -1.37 -0.08 -0.06 -0.04 2.99 1.44 2c46A1 THR 29 H 0.15 0.39 0.16 -0.55 8.28 8.43 2c46A1 THR 29 HA -0.52 -0.10 0.47 -0.75 4.39 3.49 2c46A1 THR 29 HB 0.16 -0.05 0.14 -0.04 4.32 4.53 2c46A1 THR 29 HG23 -0.54 0.04 0.04 -0.04 1.22 0.71 2c46A1 MET 30 H -0.51 -0.04 0.10 -0.55 8.47 7.46 2c46A1 MET 30 HA -0.29 0.29 0.66 -0.75 4.52 4.43 2c46A1 MET 30 HB2 -1.13 -0.17 -0.02 -0.04 2.15 0.79 2c46A1 MET 30 HB3 -0.55 -0.06 -0.10 -0.04 2.03 1.27 2c46A1 MET 30 HG2 -1.34 0.08 -0.34 -0.04 2.63 0.99 2c46A1 MET 30 HG3 -1.12 0.15 -0.11 -0.04 2.56 1.44 2c46A1 MET 30 HE3 -0.67 -0.01 -0.07 -0.04 2.10 1.31 2c46A1 LEU 31 H 0.04 0.61 0.17 -0.55 8.37 8.65 2c46A1 LEU 31 HA -0.06 0.21 0.64 -0.75 4.35 4.39 2c46A1 LEU 31 HB2 -0.29 -0.03 0.05 -0.04 1.64 1.32 2c46A1 LEU 31 HB3 -0.36 -0.00 0.01 -0.04 1.64 1.25 2c46A1 LEU 31 HG -1.17 0.10 -0.35 -0.04 1.64 0.18 2c46A1 LEU 31 HD13 -1.76 -0.01 -0.05 -0.04 0.93 -0.93 2c46A1 LEU 31 HD23 -0.98 -0.00 0.06 -0.04 0.89 -0.08 2c46A1 GLY 32 H 0.25 0.70 0.34 -0.55 8.43 9.18 2c46A1 GLY 32 HA2 -0.11 0.03 0.47 -0.51 4.01 3.88 2c46A1 GLY 32 HA3 -0.04 -0.06 0.45 -0.51 4.01 3.86 2c46A1 PRO 33 HA -0.20 0.11 0.41 -0.51 4.44 4.25 2c46A1 PRO 33 HB2 -0.03 0.05 0.02 -0.04 2.28 2.28 2c46A1 PRO 33 HB3 -0.08 0.07 0.12 -0.04 2.02 2.09 2c46A1 PRO 33 HG2 -0.10 0.06 0.11 -0.04 2.03 2.06 2c46A1 PRO 33 HG3 -0.50 0.05 0.13 -0.04 2.03 1.67 2c46A1 PRO 33 HD2 -0.04 0.08 0.24 -0.04 3.68 3.92 2c46A1 PRO 33 HD3 -0.35 0.07 0.28 -0.04 3.65 3.60 2c46A1 ARG 34 H 0.14 0.05 -0.37 -0.55 8.46 7.73 2c46A1 ARG 34 HA -0.13 0.05 0.42 -0.75 4.34 3.93 2c46A1 TYR 35 H 0.18 0.47 -0.31 -0.55 8.29 8.09 2c46A1 TYR 35 HA -0.02 0.16 0.64 -0.75 4.56 4.59 2c46A1 TYR 35 HB2 -0.03 0.12 -0.06 -0.04 3.06 3.05 2c46A1 TYR 35 HB3 -0.07 -0.05 0.05 -0.04 2.98 2.88 2c46A1 TYR 35 HD2 0.01 -0.00 -0.02 -0.04 7.15 7.10 2c46A1 TYR 35 HE2 0.10 0.09 -0.11 -0.04 6.85 6.88 2c46A1 ASP 36 H 0.09 0.56 -0.33 -0.55 8.40 8.17 2c46A1 ASP 36 HA 0.16 0.09 0.31 -0.75 4.63 4.44 2c46A1 ASP 36 HB2 0.08 0.10 0.13 -0.04 2.71 2.98 2c46A1 ASP 36 HB3 0.11 -0.02 0.04 -0.04 2.70 2.78 2c46A1 SER 37 H 0.03 0.19 -0.31 -0.55 8.46 7.82 2c46A1 SER 37 HA 0.04 0.07 0.45 -0.75 4.49 4.29 2c46A1 SER 37 HB2 0.01 -0.02 0.08 -0.04 3.95 3.99 2c46A1 SER 37 HB3 0.00 -0.02 0.07 -0.04 3.93 3.94 2c46A1 GLN 38 H 0.08 0.51 -0.40 -0.55 8.47 8.11 2c46A1 GLN 38 HA 0.06 0.14 0.84 -0.75 4.36 4.64 2c46A1 GLN 38 HB2 0.12 0.14 0.04 -0.04 2.15 2.40 2c46A1 GLN 38 HB3 0.08 -0.09 0.16 -0.04 2.02 2.13 2c46A1 GLN 38 HG2 0.04 0.00 -0.05 -0.04 2.40 2.35 2c46A1 GLN 38 HG3 0.05 -0.06 -0.10 -0.04 2.39 2.23 2c46A1 GLN 38 HE21 0.12 0.52 0.19 -0.04 6.97 7.76 2c46A1 GLN 38 HE22 0.00 -0.06 0.04 -0.04 7.69 7.63 2c46A1 VAL 39 H 0.09 0.41 -0.25 -0.55 8.24 7.94 2c46A1 VAL 39 HA 0.13 0.10 0.87 -0.75 4.13 4.48 2c46A1 VAL 39 HB 0.15 -0.06 -0.05 -0.04 2.12 2.13 2c46A1 VAL 39 HG13 0.27 0.04 -0.30 -0.04 0.97 0.94 2c46A1 VAL 39 HG23 0.05 0.01 -0.24 -0.04 0.95 0.73 2c46A1 ALA 40 H 0.09 0.12 0.04 -0.55 8.40 8.10 2c46A1 ALA 40 HA 0.06 0.09 0.47 -0.75 4.34 4.20 2c46A1 ALA 40 HB3 0.05 0.01 0.07 -0.04 1.41 1.49 2c46A1 GLU 41 H 0.04 0.14 0.19 -0.55 8.60 8.41 2c46A1 GLU 41 HA 0.03 0.10 0.34 -0.75 4.29 4.01 2c46A1 GLU 41 HB2 0.03 0.01 0.19 -0.04 2.09 2.28 2c46A1 GLU 41 HB3 0.02 -0.01 0.08 -0.04 1.99 2.04 2c46A1 GLU 41 HG2 0.02 0.01 0.09 -0.04 2.34 2.42 2c46A1 GLU 41 HG3 0.02 -0.00 0.04 -0.04 2.34 2.36 2c46A1 GLU 42 H 0.02 0.01 -0.23 -0.55 8.60 7.85 2c46A1 GLU 42 HA -0.01 0.12 0.44 -0.75 4.29 4.08 2c46A1 GLU 42 HB2 -0.02 0.07 0.08 -0.04 2.09 2.18 2c46A1 GLU 42 HB3 -0.00 -0.04 0.07 -0.04 1.99 1.98 2c46A1 GLU 42 HG2 0.01 0.04 -0.17 -0.04 2.34 2.17 2c46A1 GLU 42 HG3 -0.00 0.04 -0.07 -0.04 2.34 2.27 2c46A1 ASN 43 H 0.04 0.38 -0.44 -0.55 8.53 7.96 2c46A1 ASN 43 HA -0.05 0.24 0.87 -0.75 4.76 5.06 2c46A1 ASN 43 HB2 0.11 -0.06 0.02 -0.04 2.88 2.91 2c46A1 ASN 43 HB3 0.10 0.08 0.17 -0.04 2.79 3.09 2c46A1 ASN 43 HD21 0.04 -0.03 -0.06 -0.04 7.03 6.94 2c46A1 ASN 43 HD22 0.08 -0.12 0.02 -0.04 7.74 7.68 2c46A1 ARG 44 H 0.03 0.32 -0.20 -0.55 8.46 8.05 2c46A1 ARG 44 HA 0.25 0.05 0.30 -0.75 4.34 4.18 2c46A1 ARG 44 HB2 -0.12 0.06 0.10 -0.04 1.90 1.90 2c46A1 ARG 44 HB3 -0.27 -0.15 0.02 -0.04 1.80 1.36 2c46A1 ARG 44 HG2 0.14 -0.01 -0.14 -0.04 1.67 1.62 2c46A1 ARG 44 HG3 0.06 0.17 -0.16 -0.04 1.67 1.71 2c46A1 ARG 44 HD2 -0.00 -0.03 0.04 -0.04 3.22 3.19 2c46A1 ARG 44 HD3 0.10 -0.10 -0.01 -0.04 3.22 3.18 2c46A1 PHE 45 H 0.32 0.15 -0.01 -0.55 8.34 8.24 2c46A1 PHE 45 HA -0.03 0.09 0.59 -0.75 4.62 4.52 2c46A1 PHE 45 HB2 -0.08 0.19 -0.18 -0.04 3.15 3.04 2c46A1 PHE 45 HB3 0.33 -0.02 0.14 -0.04 3.06 3.46 2c46A1 PHE 45 HD2 -0.02 0.08 -0.05 -0.04 7.28 7.25 2c46A1 PHE 45 HE2 -0.11 0.13 -0.17 -0.04 7.38 7.19 2c46A1 PHE 45 HZ -0.12 0.01 -0.12 -0.04 7.32 7.04 2c46A1 HIS 46 H -0.04 0.12 0.03 -0.55 8.41 7.97 2c46A1 HIS 46 HA -0.09 0.35 0.57 -0.75 4.63 4.71 2c46A1 HIS 46 HB2 -0.01 -0.09 0.05 -0.04 3.26 3.17 2c46A1 HIS 46 HB3 -0.04 -0.06 0.14 -0.04 3.20 3.19 2c46A1 HIS 46 HD2 0.08 0.39 -0.09 -0.04 6.97 7.30 2c46A1 HIS 46 HE1 0.06 0.03 0.02 -0.04 7.75 7.81 2c46A1 PRO 47 HA -0.34 0.13 0.41 -0.51 4.44 4.13 2c46A1 PRO 47 HB2 -0.10 0.04 0.01 -0.04 2.28 2.19 2c46A1 PRO 47 HB3 -0.19 0.08 -0.08 -0.04 2.02 1.78 2c46A1 PRO 47 HG2 -0.13 -0.04 0.04 -0.04 2.03 1.86 2c46A1 PRO 47 HG3 -0.45 0.07 -0.05 -0.04 2.03 1.56 2c46A1 PRO 47 HD2 -0.09 0.05 0.18 -0.04 3.68 3.78 2c46A1 PRO 47 HD3 -0.16 0.21 -0.03 -0.04 3.65 3.63 2c46A1 SER 48 H 0.01 0.09 -0.25 -0.55 8.46 7.76 2c46A1 SER 48 HA 0.00 0.10 0.27 -0.75 4.49 4.11 2c46A1 SER 48 HB2 0.04 0.07 0.01 -0.04 3.95 4.03 2c46A1 SER 48 HB3 0.04 0.01 0.07 -0.04 3.93 4.01 2c46A1 MET 49 H 0.01 0.31 -0.46 -0.55 8.47 7.79 2c46A1 MET 49 HA 0.06 0.05 0.39 -0.75 4.52 4.26 2c46A1 MET 49 HB2 0.07 -0.14 0.06 -0.04 2.15 2.10 2c46A1 MET 49 HB3 0.19 0.14 -0.00 -0.04 2.03 2.31 2c46A1 MET 49 HG2 0.16 0.02 -0.10 -0.04 2.63 2.66 2c46A1 MET 49 HG3 0.07 -0.04 0.05 -0.04 2.56 2.60 2c46A1 MET 49 HE3 -0.02 -0.02 -0.03 -0.04 2.10 1.99 2c46A1 LEU 50 H -0.04 0.35 -0.17 -0.55 8.37 7.97 2c46A1 LEU 50 HA 0.20 0.11 0.53 -0.75 4.35 4.43 2c46A1 LEU 50 HB2 -0.06 0.02 0.03 -0.04 1.64 1.59 2c46A1 LEU 50 HB3 -0.09 0.11 0.15 -0.04 1.64 1.77 2c46A1 LEU 50 HG 0.04 -0.00 -0.28 -0.04 1.64 1.35 2c46A1 LEU 50 HD13 0.18 0.00 -0.05 -0.04 0.93 1.03 2c46A1 LEU 50 HD23 -0.04 -0.01 -0.09 -0.04 0.89 0.71 2c46A1 SER 51 H 0.01 0.37 -0.05 -0.55 8.46 8.25 2c46A1 SER 51 HA 0.02 0.06 0.40 -0.75 4.49 4.22 2c46A1 SER 51 HB2 0.01 0.02 0.05 -0.04 3.95 3.98 2c46A1 SER 51 HB3 0.00 0.02 0.08 -0.04 3.93 3.98 2c46A1 ASN 52 H 0.05 0.46 -0.29 -0.55 8.53 8.20 2c46A1 ASN 52 HA 0.02 0.03 0.51 -0.75 4.76 4.57 2c46A1 ASN 52 HB2 0.06 0.09 0.14 -0.04 2.88 3.13 2c46A1 ASN 52 HB3 0.05 -0.03 -0.03 -0.04 2.79 2.74 2c46A1 ASN 52 HD21 0.03 -0.09 -0.07 -0.04 7.03 6.86 2c46A1 ASN 52 HD22 0.04 -0.02 -0.07 -0.04 7.74 7.64 2c46A1 TYR 53 H 0.18 0.47 -0.14 -0.55 8.29 8.24 2c46A1 TYR 53 HA 0.00 0.00 0.52 -0.75 4.56 4.34 2c46A1 TYR 53 HB2 0.01 -0.01 0.13 -0.04 3.06 3.16 2c46A1 TYR 53 HB3 0.03 0.14 0.22 -0.04 2.98 3.33 2c46A1 TYR 53 HD2 0.01 -0.01 -0.01 -0.04 7.15 7.09 2c46A1 TYR 53 HE2 -0.00 -0.01 -0.06 -0.04 6.85 6.74 2c46A1 LEU 54 H 0.01 0.44 -0.21 -0.55 8.37 8.06 2c46A1 LEU 54 HA -0.36 0.02 0.35 -0.75 4.35 3.61 2c46A1 LEU 54 HB2 -0.03 0.06 0.17 -0.04 1.64 1.79 2c46A1 LEU 54 HB3 -0.07 0.15 0.06 -0.04 1.64 1.74 2c46A1 LEU 54 HG 0.06 0.19 -0.00 -0.04 1.64 1.85 2c46A1 LEU 54 HD13 0.01 -0.06 -0.08 -0.04 0.93 0.77 2c46A1 LEU 54 HD23 -0.04 -0.01 -0.12 -0.04 0.89 0.68 2c46A1 LYS 55 H -0.05 0.49 -0.10 -0.55 8.42 8.20 2c46A1 LYS 55 HA -0.05 0.01 0.47 -0.75 4.32 4.00 2c46A1 LYS 55 HB2 -0.01 0.14 0.16 -0.04 1.87 2.12 2c46A1 LYS 55 HB3 -0.02 -0.06 0.03 -0.04 1.79 1.70 2c46A1 LYS 55 HG2 -0.01 -0.05 0.04 -0.04 1.46 1.40 2c46A1 LYS 55 HG3 -0.02 0.05 0.08 -0.04 1.46 1.54 2c46A1 LYS 55 HD2 0.00 0.02 -0.07 -0.04 1.69 1.60 2c46A1 LYS 55 HD3 0.00 -0.05 0.00 -0.04 1.68 1.59 2c46A1 LYS 55 HE2 0.00 -0.04 -0.02 -0.04 2.99 2.89 2c46A1 LYS 55 HE3 -0.00 0.04 -0.01 -0.04 2.99 2.98 2c46A1 SER 56 H -0.08 0.33 -0.41 -0.55 8.46 7.75 2c46A1 SER 56 HA -0.03 0.02 0.55 -0.75 4.49 4.28 2c46A1 SER 56 HB2 0.01 -0.09 0.08 -0.04 3.95 3.90 2c46A1 SER 56 HB3 0.00 0.07 0.17 -0.04 3.93 4.14 2c46A1 LEU 57 H -0.31 0.56 0.05 -0.55 8.37 8.12 2c46A1 LEU 57 HA -0.11 0.00 0.48 -0.75 4.35 3.97 2c46A1 LYS 58 H -0.09 0.15 -0.97 -0.55 8.42 6.95 2c46A1 LYS 58 HA -0.05 0.01 0.25 -0.75 4.32 3.78 2c46A1 VAL 59 H -0.09 0.48 -0.10 -0.55 8.24 7.97 2c46A1 VAL 59 HA -0.04 0.13 0.78 -0.75 4.13 4.24 2c46A1 VAL 59 HB -0.09 -0.07 -0.18 -0.04 2.12 1.74 2c46A1 VAL 59 HG13 -0.04 -0.02 -0.22 -0.04 0.97 0.65 2c46A1 VAL 59 HG23 -0.03 0.06 -0.15 -0.04 0.95 0.78 2c46A1 LYS 60 H -0.02 0.25 0.16 -0.55 8.42 8.26 2c46A1 LYS 60 HA -0.02 0.08 0.58 -0.75 4.32 4.21 2c46A1 LYS 60 HB2 -0.01 -0.00 0.04 -0.04 1.87 1.86 2c46A1 LYS 60 HB3 0.00 0.00 0.00 -0.04 1.79 1.76 2c46A1 MET 61 H -0.02 0.19 0.12 -0.55 8.47 8.21 2c46A1 MET 61 HA -0.04 0.18 0.85 -0.75 4.52 4.75 2c46A1 MET 61 HB2 -0.01 0.01 -0.03 -0.04 2.15 2.08 2c46A1 MET 61 HB3 -0.01 -0.02 0.06 -0.04 2.03 2.02 2c46A1 MET 61 HG2 -0.06 -0.07 -0.37 -0.04 2.63 2.09 2c46A1 MET 61 HG3 -0.05 0.05 -0.13 -0.04 2.56 2.39 2c46A1 MET 61 HE3 0.05 0.01 -0.12 -0.04 2.10 2.01 2c46A1 GLY 62 H -0.07 0.61 0.17 -0.55 8.43 8.60 2c46A1 GLY 62 HA2 0.05 0.14 0.57 -0.51 4.01 4.26 2c46A1 GLY 62 HA3 0.11 0.06 0.29 -0.51 4.01 3.96 2c46A1 LEU 63 H -0.26 0.27 0.11 -0.55 8.37 7.93 2c46A1 LEU 63 HA -0.30 0.23 0.82 -0.75 4.35 4.34 2c46A1 LEU 63 HB2 -1.70 0.08 -0.25 -0.04 1.64 -0.28 2c46A1 LEU 63 HB3 -0.79 -0.01 0.01 -0.04 1.64 0.80 2c46A1 LEU 63 HG -0.28 -0.05 -0.49 -0.04 1.64 0.78 2c46A1 LEU 63 HD13 -0.24 0.03 -0.19 -0.04 0.93 0.49 2c46A1 LEU 63 HD23 -0.35 0.00 -0.20 -0.04 0.89 0.30 2c46A1 LEU 64 H -0.09 0.75 0.25 -0.55 8.37 8.73 2c46A1 LEU 64 HA -0.00 0.19 0.81 -0.75 4.35 4.60 2c46A1 LEU 64 HB2 0.06 0.02 -0.09 -0.04 1.64 1.59 2c46A1 LEU 64 HB3 0.13 -0.04 0.09 -0.04 1.64 1.77 2c46A1 LEU 64 HG 0.21 -0.04 -0.39 -0.04 1.64 1.37 2c46A1 LEU 64 HD13 0.18 0.02 -0.22 -0.04 0.93 0.87 2c46A1 LEU 64 HD23 0.26 -0.02 -0.12 -0.04 0.89 0.97 2c46A1 VAL 65 H 0.01 0.82 0.19 -0.55 8.24 8.70 2c46A1 VAL 65 HA -0.13 0.27 0.94 -0.75 4.13 4.46 2c46A1 VAL 65 HB 0.13 -0.04 0.20 -0.04 2.12 2.36 2c46A1 VAL 65 HG13 0.12 -0.02 -0.16 -0.04 0.97 0.87 2c46A1 VAL 65 HG23 -0.09 0.03 -0.12 -0.04 0.95 0.73 2c46A1 ASP 66 H -0.25 0.70 0.31 -0.55 8.40 8.62 2c46A1 ASP 66 HA -0.61 0.15 0.83 -0.75 4.63 4.24 2c46A1 ASP 66 HB2 0.06 0.02 -0.03 -0.04 2.71 2.71 2c46A1 ASP 66 HB3 -0.24 0.01 0.14 -0.04 2.70 2.57 2c46A1 LEU 67 H -0.27 0.81 0.44 -0.55 8.37 8.80 2c46A1 LEU 67 HA -0.04 0.41 0.74 -0.75 4.35 4.71 2c46A1 LEU 67 HB2 -0.03 -0.12 0.13 -0.04 1.64 1.58 2c46A1 LEU 67 HB3 -0.02 -0.08 0.19 -0.04 1.64 1.69 2c46A1 LEU 67 HG -0.05 0.12 -0.18 -0.04 1.64 1.49 2c46A1 LEU 67 HD13 -0.06 -0.05 -0.29 -0.04 0.93 0.48 2c46A1 LEU 67 HD23 0.00 0.01 -0.10 -0.04 0.89 0.77 2c46A1 THR 68 H -0.03 0.08 -0.11 -0.55 8.28 7.67 2c46A1 THR 68 HA 0.10 0.06 0.64 -0.75 4.39 4.43 2c46A1 THR 68 HB 0.27 -0.06 0.13 -0.04 4.32 4.61 2c46A1 THR 68 HG23 0.31 -0.01 -0.16 -0.04 1.22 1.32 2c46A1 ASN 69 H 0.07 0.11 0.14 -0.55 8.53 8.30 2c46A1 ASN 69 HA 0.01 0.23 0.73 -0.75 4.76 4.98 2c46A1 ASN 69 HB2 0.02 -0.02 0.13 -0.04 2.88 2.97 2c46A1 ASN 69 HB3 0.01 0.03 0.20 -0.04 2.79 2.98 2c46A1 ASN 69 HD21 0.03 0.06 0.00 -0.04 7.03 7.08 2c46A1 ASN 69 HD22 0.04 -0.03 0.05 -0.04 7.74 7.75 2c46A1 THR 70 H -0.02 0.18 -0.24 -0.55 8.28 7.65 2c46A1 THR 70 HA -0.09 0.22 0.79 -0.75 4.39 4.56 2c46A1 THR 70 HB -0.20 0.13 -0.15 -0.04 4.32 4.06 2c46A1 THR 70 HG23 -0.74 -0.02 -0.07 -0.04 1.22 0.35 2c46A1 SER 71 H -0.11 0.22 0.13 -0.55 8.46 8.15 2c46A1 SER 71 HA -0.14 0.23 0.83 -0.75 4.49 4.65 2c46A1 SER 71 HB2 -0.09 -0.03 0.25 -0.04 3.95 4.05 2c46A1 SER 71 HB3 -0.04 0.12 0.07 -0.04 3.93 4.04 2c46A1 ARG 72 H -0.30 0.10 -0.16 -0.55 8.46 7.55 2c46A1 ARG 72 HA -0.04 0.09 0.27 -0.75 4.34 3.90 2c46A1 ARG 72 HB2 -0.05 0.17 -0.03 -0.04 1.90 1.96 2c46A1 ARG 72 HB3 -0.15 -0.07 -0.01 -0.04 1.80 1.54 2c46A1 ARG 72 HG2 -0.72 -0.16 -0.07 -0.04 1.67 0.69 2c46A1 ARG 72 HG3 -0.30 0.10 -0.36 -0.04 1.67 1.07 2c46A1 ARG 72 HD2 -0.05 0.09 -0.04 -0.04 3.22 3.18 2c46A1 ARG 72 HD3 -0.17 -0.05 -0.02 -0.04 3.22 2.94 2c46A1 PHE 73 H -0.15 0.00 -0.29 -0.55 8.34 7.35 2c46A1 PHE 73 HA 0.01 0.17 0.39 -0.75 4.62 4.43 2c46A1 PHE 73 HB2 0.01 -0.09 0.05 -0.04 3.15 3.08 2c46A1 PHE 73 HB3 0.01 0.36 0.05 -0.04 3.06 3.44 2c46A1 PHE 73 HD2 -0.13 0.04 -0.04 -0.04 7.28 7.11 2c46A1 PHE 73 HE2 -0.06 0.00 -0.01 -0.04 7.38 7.27 2c46A1 PHE 73 HZ -0.04 -0.02 0.00 -0.04 7.32 7.23 2c46A1 TYR 74 H -0.21 0.21 -0.06 -0.55 8.29 7.67 2c46A1 TYR 74 HA -0.65 0.06 0.49 -0.75 4.56 3.71 2c46A1 TYR 74 HB2 -0.29 -0.05 -0.03 -0.04 3.06 2.65 2c46A1 TYR 74 HB3 -0.14 0.13 -0.38 -0.04 2.98 2.54 2c46A1 TYR 74 HD2 -0.08 0.18 -0.42 -0.04 7.15 6.78 2c46A1 TYR 74 HE2 0.03 0.01 -0.08 -0.04 6.85 6.77 2c46A1 ASP 75 H -0.75 0.17 0.09 -0.55 8.40 7.36 2c46A1 ASP 75 HA -0.30 0.12 0.53 -0.75 4.63 4.23 2c46A1 ASP 75 HB2 -0.57 0.12 0.09 -0.04 2.71 2.32 2c46A1 ASP 75 HB3 -0.22 -0.01 0.21 -0.04 2.70 2.63 2c46A1 ARG 76 H -0.30 0.26 0.23 -0.55 8.46 8.10 2c46A1 ARG 76 HA -0.27 0.00 0.41 -0.75 4.34 3.73 2c46A1 ARG 76 HB2 -1.19 0.00 0.06 -0.04 1.90 0.73 2c46A1 ARG 76 HB3 -1.07 0.00 0.13 -0.04 1.80 0.82 2c46A1 ARG 76 HG2 -0.23 0.00 0.16 -0.04 1.67 1.57 2c46A1 ARG 76 HG3 -0.20 0.00 -0.03 -0.04 1.67 1.40 2c46A1 ARG 76 HD2 -0.26 0.00 0.03 -0.04 3.22 2.95 2c46A1 ARG 76 HD3 -0.08 0.00 0.04 -0.04 3.22 3.14 2c46A1 ASN 77 H -0.06 0.11 -0.29 -0.55 8.53 7.75 2c46A1 ASN 77 HA -0.02 0.10 0.47 -0.75 4.76 4.55 2c46A1 ASN 77 HB2 0.02 0.04 0.08 -0.04 2.88 2.97 2c46A1 ASN 77 HB3 0.05 0.01 -0.01 -0.04 2.79 2.80 2c46A1 ASN 77 HD21 0.01 0.07 -0.04 -0.04 7.03 7.03 2c46A1 ASN 77 HD22 0.03 -0.01 -0.11 -0.04 7.74 7.61 2c46A1 ASP 78 H -0.02 0.38 -0.32 -0.55 8.40 7.89 2c46A1 ASP 78 HA -0.00 0.11 0.45 -0.75 4.63 4.43 2c46A1 ASP 78 HB2 -0.04 0.17 0.12 -0.04 2.71 2.92 2c46A1 ASP 78 HB3 -0.05 -0.04 0.02 -0.04 2.70 2.60 2c46A1 ILE 79 H 0.01 0.27 -0.41 -0.55 8.25 7.57 2c46A1 ILE 79 HA 0.01 0.13 0.61 -0.75 4.18 4.17 2c46A1 ILE 79 HB 0.10 0.11 0.11 -0.04 1.89 2.17 2c46A1 ILE 79 HG12 0.08 -0.10 -0.08 -0.04 1.49 1.35 2c46A1 ILE 79 HG13 0.20 -0.00 -0.07 -0.04 1.21 1.30 2c46A1 ILE 79 HG23 0.13 0.04 -0.22 -0.04 0.93 0.84 2c46A1 ILE 79 HD13 -0.11 0.02 -0.12 -0.04 0.88 0.64 2c46A1 GLU 80 H 0.01 0.21 0.11 -0.55 8.60 8.39 2c46A1 GLU 80 HA 0.05 0.42 0.37 -0.75 4.29 4.38 2c46A1 GLU 80 HB2 0.01 -0.10 0.13 -0.04 2.09 2.10 2c46A1 GLU 80 HB3 0.04 0.03 0.05 -0.04 1.99 2.07 2c46A1 GLU 80 HG2 0.11 0.06 0.10 -0.04 2.34 2.56 2c46A1 GLU 80 HG3 0.04 0.03 0.05 -0.04 2.34 2.42 2c46A1 LYS 81 H 0.01 0.59 -0.10 -0.55 8.42 8.37 2c46A1 LYS 81 HA 0.01 0.05 0.44 -0.75 4.32 4.07 2c46A1 LYS 81 HB2 0.01 -0.02 0.06 -0.04 1.87 1.88 2c46A1 LYS 81 HB3 0.01 -0.03 0.09 -0.04 1.79 1.82 2c46A1 LYS 81 HG2 0.01 0.06 -0.04 -0.04 1.46 1.45 2c46A1 LYS 81 HG3 0.01 0.06 -0.35 -0.04 1.46 1.14 2c46A1 LYS 81 HD2 0.01 -0.00 -0.06 -0.04 1.69 1.59 2c46A1 LYS 81 HD3 0.01 -0.08 -0.07 -0.04 1.68 1.50 2c46A1 LYS 81 HE2 0.01 -0.14 0.00 -0.04 2.99 2.82 2c46A1 LYS 81 HE3 0.00 0.18 0.01 -0.04 2.99 3.14 2c46A1 GLU 82 H 0.01 0.21 -0.56 -0.55 8.60 7.72 2c46A1 GLU 82 HA 0.01 0.11 0.67 -0.75 4.29 4.33 2c46A1 GLU 82 HB2 0.01 0.15 0.07 -0.04 2.09 2.28 2c46A1 GLU 82 HB3 0.01 -0.01 0.13 -0.04 1.99 2.08 2c46A1 GLU 82 HG2 0.01 0.00 -0.06 -0.04 2.34 2.25 2c46A1 GLU 82 HG3 0.00 -0.05 0.04 -0.04 2.34 2.28 2c46A1 GLY 83 H 0.02 0.44 -0.42 -0.55 8.43 7.93 2c46A1 GLY 83 HA2 0.03 -0.00 0.25 -0.51 4.01 3.78 2c46A1 GLY 83 HA3 0.02 0.07 0.53 -0.51 4.01 4.13 2c46A1 ILE 84 H 0.03 0.15 -0.19 -0.55 8.25 7.70 2c46A1 ILE 84 HA 0.01 0.30 0.64 -0.75 4.18 4.38 2c46A1 ILE 84 HB 0.04 -0.08 -0.15 -0.04 1.89 1.66 2c46A1 ILE 84 HG12 0.00 0.31 -0.10 -0.04 1.49 1.66 2c46A1 ILE 84 HG13 0.01 -0.02 -0.28 -0.04 1.21 0.88 2c46A1 ILE 84 HG23 -0.01 0.00 -0.45 -0.04 0.93 0.44 2c46A1 ILE 84 HD13 0.01 -0.04 -0.07 -0.04 0.88 0.73 2c46A1 LYS 85 H -0.02 0.73 0.20 -0.55 8.42 8.77 2c46A1 LYS 85 HA 0.07 -0.00 0.52 -0.75 4.32 4.15 2c46A1 LYS 85 HB2 0.12 0.06 0.13 -0.04 1.87 2.14 2c46A1 LYS 85 HB3 -0.13 0.05 0.23 -0.04 1.79 1.91 2c46A1 LYS 85 HG2 0.00 -0.06 -0.32 -0.04 1.46 1.04 2c46A1 LYS 85 HG3 0.08 -0.04 0.01 -0.04 1.46 1.46 2c46A1 LYS 85 HD2 0.34 0.06 -0.01 -0.04 1.69 2.03 2c46A1 LYS 85 HD3 0.20 0.00 -0.08 -0.04 1.68 1.76 2c46A1 LYS 85 HE2 0.12 -0.01 -0.04 -0.04 2.99 3.02 2c46A1 LYS 85 HE3 0.08 -0.02 -0.03 -0.04 2.99 2.98 2c46A1 TYR 86 H 0.16 0.15 0.19 -0.55 8.29 8.24 2c46A1 TYR 86 HA 0.01 0.24 0.97 -0.75 4.56 5.04 2c46A1 TYR 86 HB2 0.05 0.03 -0.03 -0.04 3.06 3.07 2c46A1 TYR 86 HB3 0.04 -0.04 0.13 -0.04 2.98 3.07 2c46A1 TYR 86 HD2 0.09 0.04 -0.11 -0.04 7.15 7.13 2c46A1 TYR 86 HE2 0.13 -0.01 -0.07 -0.04 6.85 6.86 2c46A1 ILE 87 H -0.44 0.66 0.30 -0.55 8.25 8.22 2c46A1 ILE 87 HA -0.16 0.09 0.74 -0.75 4.18 4.09 2c46A1 ILE 87 HB -0.14 -0.01 0.02 -0.04 1.89 1.72 2c46A1 ILE 87 HG12 -0.06 -0.08 -0.63 -0.04 1.49 0.69 2c46A1 ILE 87 HG13 -0.03 0.03 -0.14 -0.04 1.21 1.03 2c46A1 ILE 87 HG23 -0.05 0.00 -0.18 -0.04 0.93 0.66 2c46A1 ILE 87 HD13 0.02 0.03 0.05 -0.04 0.88 0.94 2c46A1 LYS 88 H -0.14 0.14 0.13 -0.55 8.42 8.00 2c46A1 LYS 88 HA -0.17 0.23 0.92 -0.75 4.32 4.54 2c46A1 LYS 88 HB2 0.02 -0.07 0.11 -0.04 1.87 1.89 2c46A1 LYS 88 HB3 -0.00 -0.02 0.05 -0.04 1.79 1.77 2c46A1 LYS 88 HG2 -0.00 0.05 -0.07 -0.04 1.46 1.40 2c46A1 LYS 88 HG3 -0.00 0.01 0.04 -0.04 1.46 1.47 2c46A1 LYS 88 HD2 0.10 -0.06 -0.06 -0.04 1.69 1.63 2c46A1 LYS 88 HD3 0.03 -0.02 -0.10 -0.04 1.68 1.56 2c46A1 LYS 88 HE2 0.04 -0.10 -0.34 -0.04 2.99 2.54 2c46A1 LYS 88 HE3 0.01 -0.09 -0.36 -0.04 2.99 2.52 2c46A1 LEU 89 H -0.06 0.75 0.19 -0.55 8.37 8.70 2c46A1 LEU 89 HA 0.00 0.12 0.70 -0.75 4.35 4.42 2c46A1 LEU 89 HB2 0.02 0.04 -0.20 -0.04 1.64 1.46 2c46A1 LEU 89 HB3 0.04 -0.05 0.05 -0.04 1.64 1.64 2c46A1 LEU 89 HG 0.05 0.04 -0.06 -0.04 1.64 1.63 2c46A1 LEU 89 HD13 0.21 0.00 -0.11 -0.04 0.93 0.99 2c46A1 LEU 89 HD23 0.04 -0.01 -0.28 -0.04 0.89 0.60 2c46A1 GLN 90 H 0.00 0.17 -0.02 -0.55 8.47 8.07 2c46A1 GLN 90 HA 0.00 0.14 0.57 -0.75 4.36 4.33 2c46A1 GLN 90 HB2 0.01 -0.03 0.10 -0.04 2.15 2.19 2c46A1 GLN 90 HB3 0.01 0.03 -0.03 -0.04 2.02 1.99 2c46A1 GLN 90 HG2 0.01 0.17 -0.10 -0.04 2.40 2.44 2c46A1 GLN 90 HG3 0.00 -0.06 -0.13 -0.04 2.39 2.16 2c46A1 GLN 90 HE21 0.00 0.01 0.01 -0.04 6.97 6.95 2c46A1 GLN 90 HE22 0.01 -0.03 0.02 -0.04 7.69 7.65 2c46A1 CYS 91 H -0.00 0.20 0.19 -0.55 8.50 8.33 2c46A1 CYS 91 HA -0.02 0.04 0.57 -0.75 4.58 4.42 2c46A1 CYS 91 HB2 -0.03 0.03 0.09 -0.04 2.97 3.02 2c46A1 CYS 91 HB3 -0.07 -0.03 0.12 -0.04 2.97 2.94 2c46A1 LYS 92 H -0.04 -0.04 0.16 -0.55 8.42 7.94 2c46A1 LYS 92 HA -0.00 0.02 0.46 -0.75 4.32 4.04 2c46A1 LYS 92 HB2 -0.03 -0.10 0.15 -0.04 1.87 1.85 2c46A1 LYS 92 HB3 -0.05 0.09 0.00 -0.04 1.79 1.80 2c46A1 LYS 92 HG2 -0.02 -0.00 -0.03 -0.04 1.46 1.37 2c46A1 LYS 92 HG3 0.01 0.19 -0.17 -0.04 1.46 1.45 2c46A1 GLY 93 H 0.02 0.06 0.13 -0.55 8.43 8.10 2c46A1 GLY 93 HA2 0.04 0.15 0.51 -0.51 4.01 4.21 2c46A1 GLY 93 HA3 0.05 0.02 0.39 -0.51 4.01 3.96 2c46A1 HIS 94 H 0.08 0.16 0.17 -0.55 8.41 8.28 2c46A1 HIS 94 HA 0.01 0.05 0.35 -0.75 4.63 4.29 2c46A1 HIS 94 HB2 0.01 -0.05 -0.14 -0.04 3.26 3.03 2c46A1 HIS 94 HB3 0.01 0.11 0.16 -0.04 3.20 3.44 2c46A1 HIS 94 HD2 0.01 -0.01 0.04 -0.04 6.97 6.96 2c46A1 HIS 94 HE1 0.01 0.01 0.02 -0.04 7.75 7.75 2c46A1 GLY 95 H 0.03 0.02 -0.27 -0.55 8.43 7.66 2c46A1 GLY 95 HA2 0.01 -0.04 0.25 -0.51 4.01 3.72 2c46A1 GLY 95 HA3 -0.02 0.07 0.31 -0.51 4.01 3.86 2c46A1 GLU 96 H 0.07 0.33 -0.62 -0.55 8.60 7.83 2c46A1 GLU 96 HA 0.07 0.02 0.31 -0.75 4.29 3.93 2c46A1 GLU 96 HB2 0.01 0.04 -0.15 -0.04 2.09 1.94 2c46A1 GLU 96 HB3 -0.03 0.01 -0.02 -0.04 1.99 1.91 2c46A1 CYS 97 H -0.10 0.07 0.08 -0.55 8.50 8.00 2c46A1 CYS 97 HA -1.18 0.06 0.54 -0.75 4.58 3.24 2c46A1 CYS 97 HB2 -0.29 -0.02 0.01 -0.04 2.97 2.63 2c46A1 CYS 97 HB3 -1.06 0.09 0.05 -0.04 2.97 2.01 2c46A1 PRO 98 HA -0.22 -0.10 0.55 -0.51 4.44 4.16 2c46A1 PRO 98 HB2 -0.27 0.07 -0.02 -0.04 2.28 2.02 2c46A1 PRO 98 HB3 -0.18 -0.00 0.05 -0.04 2.02 1.85 2c46A1 PRO 98 HG2 -0.52 0.04 0.07 -0.04 2.03 1.58 2c46A1 PRO 98 HG3 -0.33 0.02 0.10 -0.04 2.03 1.78 2c46A1 PRO 98 HD2 -2.29 0.08 0.18 -0.04 3.68 1.60 2c46A1 PRO 98 HD3 -0.96 0.16 0.17 -0.04 3.65 2.98 2c46A1 THR 99 H -0.09 -0.05 0.22 -0.55 8.28 7.82 2c46A1 THR 99 HA -0.05 0.26 0.50 -0.75 4.39 4.35 2c46A1 THR 99 HB -0.02 -0.06 0.22 -0.04 4.32 4.43 2c46A1 THR 99 HG23 -0.04 0.05 0.10 -0.04 1.22 1.29 2c46A1 THR 100 H 0.00 0.21 0.16 -0.55 8.28 8.10 2c46A1 THR 100 HA 0.05 0.16 0.47 -0.75 4.39 4.32 2c46A1 THR 100 HB 0.02 0.08 0.05 -0.04 4.32 4.43 2c46A1 THR 100 HG23 0.00 0.03 0.06 -0.04 1.22 1.27 2c46A1 GLU 101 H 0.01 0.05 -0.12 -0.55 8.60 8.00 2c46A1 GLU 101 HA 0.03 0.18 0.57 -0.75 4.29 4.31 2c46A1 GLU 101 HB2 0.01 -0.09 0.09 -0.04 2.09 2.05 2c46A1 GLU 101 HB3 0.02 0.08 -0.06 -0.04 1.99 1.99 2c46A1 GLU 101 HG2 0.01 0.07 0.01 -0.04 2.34 2.39 2c46A1 GLU 101 HG3 0.02 0.06 0.01 -0.04 2.34 2.38 2c46A1 ASN 102 H 0.01 -0.02 -0.19 -0.55 8.53 7.78 2c46A1 ASN 102 HA 0.04 0.10 0.36 -0.75 4.76 4.50 2c46A1 ASN 102 HB2 -0.02 0.14 0.07 -0.04 2.88 3.03 2c46A1 ASN 102 HB3 -0.02 0.07 -0.03 -0.04 2.79 2.78 2c46A1 ASN 102 HD21 -0.01 0.10 0.06 -0.04 7.03 7.14 2c46A1 ASN 102 HD22 0.01 0.05 -0.03 -0.04 7.74 7.73 2c46A1 THR 103 H 0.06 0.42 -0.42 -0.55 8.28 7.80 2c46A1 THR 103 HA 0.13 0.05 0.38 -0.75 4.39 4.19 2c46A1 THR 103 HB 0.14 -0.00 -0.03 -0.04 4.32 4.38 2c46A1 THR 103 HG23 0.17 0.15 -0.13 -0.04 1.22 1.37 2c46A1 GLU 104 H 0.08 0.43 -0.15 -0.55 8.60 8.42 2c46A1 GLU 104 HA 0.08 0.05 0.51 -0.75 4.29 4.18 2c46A1 GLU 104 HB2 0.05 0.03 0.13 -0.04 2.09 2.26 2c46A1 GLU 104 HB3 0.05 0.05 0.18 -0.04 1.99 2.23 2c46A1 GLU 104 HG2 0.03 -0.03 -0.03 -0.04 2.34 2.27 2c46A1 GLU 104 HG3 0.04 -0.00 -0.28 -0.04 2.34 2.06 2c46A1 THR 105 H 0.08 0.51 -0.25 -0.55 8.28 8.08 2c46A1 THR 105 HA 0.06 0.03 0.36 -0.75 4.39 4.09 2c46A1 THR 105 HB 0.09 0.07 0.10 -0.04 4.32 4.53 2c46A1 THR 105 HG23 0.05 -0.01 -0.14 -0.04 1.22 1.08 2c46A1 PHE 106 H 0.24 0.48 -0.18 -0.55 8.34 8.32 2c46A1 PHE 106 HA 0.04 0.01 0.39 -0.75 4.62 4.30 2c46A1 PHE 106 HB2 0.02 0.01 0.09 -0.04 3.15 3.23 2c46A1 PHE 106 HB3 0.06 0.10 0.15 -0.04 3.06 3.33 2c46A1 PHE 106 HD2 0.05 0.01 -0.13 -0.04 7.28 7.17 2c46A1 PHE 106 HE2 -0.16 0.02 -0.14 -0.04 7.38 7.06 2c46A1 PHE 106 HZ -0.25 0.03 -0.16 -0.04 7.32 6.90 2c46A1 ILE 107 H 0.28 0.59 -0.13 -0.55 8.25 8.44 2c46A1 ILE 107 HA 0.39 -0.01 0.33 -0.75 4.18 4.14 2c46A1 ILE 107 HB 0.12 0.06 0.14 -0.04 1.89 2.17 2c46A1 ILE 107 HG12 0.23 -0.06 -0.01 -0.04 1.49 1.62 2c46A1 ILE 107 HG13 0.34 0.04 0.04 -0.04 1.21 1.59 2c46A1 ILE 107 HG23 -0.02 -0.00 -0.14 -0.04 0.93 0.72 2c46A1 ILE 107 HD13 0.03 -0.01 -0.15 -0.04 0.88 0.70 2c46A1 ARG 108 H 0.08 0.55 -0.21 -0.55 8.46 8.32 2c46A1 ARG 108 HA 0.05 0.05 0.44 -0.75 4.34 4.12 2c46A1 ARG 108 HB2 0.04 0.09 0.09 -0.04 1.90 2.08 2c46A1 ARG 108 HB3 0.03 -0.04 -0.04 -0.04 1.80 1.71 2c46A1 ARG 108 HG2 0.04 0.11 0.05 -0.04 1.67 1.83 2c46A1 ARG 108 HG3 0.03 -0.07 -0.02 -0.04 1.67 1.56 2c46A1 ARG 108 HD2 0.02 -0.01 -0.01 -0.04 3.22 3.18 2c46A1 ARG 108 HD3 0.03 0.02 -0.05 -0.04 3.22 3.17 2c46A1 LEU 109 H 0.00 0.49 -0.18 -0.55 8.37 8.13 2c46A1 LEU 109 HA 0.03 0.02 0.46 -0.75 4.35 4.11 2c46A1 LEU 109 HB2 -0.01 -0.01 0.06 -0.04 1.64 1.64 2c46A1 LEU 109 HB3 -0.14 0.11 0.14 -0.04 1.64 1.71 2c46A1 LEU 109 HG -0.08 0.02 -0.31 -0.04 1.64 1.23 2c46A1 LEU 109 HD13 0.02 -0.01 -0.04 -0.04 0.93 0.86 2c46A1 LEU 109 HD23 -0.09 -0.02 -0.12 -0.04 0.89 0.61 2c46A1 CYS 110 H -0.14 0.54 -0.13 -0.55 8.50 8.22 2c46A1 CYS 110 HA -0.03 0.05 0.35 -0.75 4.58 4.19 2c46A1 CYS 110 HB2 -0.23 0.07 0.07 -0.04 2.97 2.84 2c46A1 CYS 110 HB3 -0.38 -0.02 -0.01 -0.04 2.97 2.52 2c46A1 GLU 111 H 0.16 0.58 -0.09 -0.55 8.60 8.70 2c46A1 GLU 111 HA 0.20 0.01 0.24 -0.75 4.29 3.99 2c46A1 GLU 111 HB2 0.08 -0.04 0.15 -0.04 2.09 2.23 2c46A1 GLU 111 HB3 0.18 0.05 0.13 -0.04 1.99 2.31 2c46A1 GLU 111 HG2 0.07 0.12 0.08 -0.04 2.34 2.57 2c46A1 GLU 111 HG3 0.03 -0.00 -0.22 -0.04 2.34 2.11 2c46A1 ARG 112 H 0.08 0.19 -1.10 -0.55 8.46 7.08 2c46A1 ARG 112 HA -0.11 0.09 0.75 -0.75 4.34 4.32 2c46A1 ARG 112 HB2 -0.06 0.16 -0.01 -0.04 1.90 1.94 2c46A1 ARG 112 HB3 -0.28 -0.09 0.10 -0.04 1.80 1.49 2c46A1 ARG 112 HG2 -0.05 -0.10 -0.02 -0.04 1.67 1.47 2c46A1 ARG 112 HG3 0.00 0.06 -0.17 -0.04 1.67 1.52 2c46A1 PHE 113 H 0.10 0.81 0.04 -0.55 8.34 8.74 2c46A1 PHE 113 HA -0.05 0.16 0.69 -0.75 4.62 4.66 2c46A1 PHE 113 HB2 -0.14 0.06 0.08 -0.04 3.15 3.12 2c46A1 PHE 113 HB3 -0.11 -0.01 0.01 -0.04 3.06 2.91 2c46A1 PHE 113 HD2 -0.06 0.05 -0.07 -0.04 7.28 7.16 2c46A1 PHE 113 HE2 -0.03 0.02 -0.05 -0.04 7.38 7.27 2c46A1 PHE 113 HZ -0.02 -0.06 -0.05 -0.04 7.32 7.15 2c46A1 PRO 119 HA -0.01 -0.05 0.06 -0.51 4.44 3.93 2c46A1 PRO 119 HB2 -0.01 0.00 0.02 -0.04 2.28 2.25 2c46A1 PRO 119 HB3 -0.01 0.02 -0.02 -0.04 2.02 1.97 2c46A1 PRO 119 HG2 -0.00 -0.02 0.07 -0.04 2.03 2.04 2c46A1 PRO 119 HG3 0.00 -0.03 0.03 -0.04 2.03 1.99 2c46A1 PRO 119 HD2 -0.00 -0.03 0.09 -0.04 3.68 3.69 2c46A1 PRO 119 HD3 -0.00 -0.03 0.08 -0.04 3.65 3.65 2c46A1 GLU 120 H -0.01 0.28 1.14 -0.55 8.60 9.46 2c46A1 GLU 120 HA -0.01 0.27 1.01 -0.75 4.29 4.80 2c46A1 GLU 120 HB2 0.07 0.04 -0.00 -0.04 2.09 2.16 2c46A1 GLU 120 HB3 0.04 -0.12 -0.05 -0.04 1.99 1.81 2c46A1 GLU 120 HG2 0.02 0.01 -0.16 -0.04 2.34 2.17 2c46A1 GLU 120 HG3 0.02 -0.04 -0.56 -0.04 2.34 1.72 2c46A1 LEU 121 H -0.04 0.52 0.34 -0.55 8.37 8.64 2c46A1 LEU 121 HA -0.12 0.26 0.63 -0.75 4.35 4.36 2c46A1 LEU 121 HB2 -0.03 -0.05 -0.02 -0.04 1.64 1.50 2c46A1 LEU 121 HB3 -0.03 -0.07 -0.18 -0.04 1.64 1.32 2c46A1 LEU 121 HG -0.03 0.06 -0.15 -0.04 1.64 1.48 2c46A1 LEU 121 HD13 0.01 -0.01 -0.20 -0.04 0.93 0.69 2c46A1 LEU 121 HD23 -0.03 0.01 -0.43 -0.04 0.89 0.39 2c46A1 ILE 122 H -0.23 0.64 0.36 -0.55 8.25 8.47 2c46A1 ILE 122 HA -0.18 0.17 1.00 -0.75 4.18 4.43 2c46A1 ILE 122 HB -0.41 0.01 0.22 -0.04 1.89 1.68 2c46A1 ILE 122 HG12 -0.33 -0.04 0.02 -0.04 1.49 1.10 2c46A1 ILE 122 HG13 -0.25 0.08 -0.22 -0.04 1.21 0.79 2c46A1 ILE 122 HG23 -0.09 -0.02 -0.17 -0.04 0.93 0.61 2c46A1 ILE 122 HD13 -0.36 -0.02 0.03 -0.04 0.88 0.49 2c46A1 GLY 123 H -0.04 0.52 0.30 -0.55 8.43 8.66 2c46A1 GLY 123 HA2 0.10 0.23 0.88 -0.51 4.01 4.70 2c46A1 GLY 123 HA3 0.07 -0.02 0.38 -0.51 4.01 3.92 2c46A1 VAL 124 H 0.14 0.68 0.32 -0.55 8.24 8.83 2c46A1 VAL 124 HA 0.11 0.21 0.84 -0.75 4.13 4.54 2c46A1 VAL 124 HB 0.12 -0.03 0.04 -0.04 2.12 2.21 2c46A1 VAL 124 HG13 0.05 -0.03 -0.10 -0.04 0.97 0.85 2c46A1 VAL 124 HG23 0.28 0.03 -0.26 -0.04 0.95 0.96 2c46A1 HIS 125 H -0.00 0.64 0.35 -0.55 8.41 8.85 2c46A1 HIS 125 HA 0.07 0.14 0.74 -0.75 4.63 4.83 2c46A1 HIS 125 HB2 0.10 0.19 -0.22 -0.04 3.26 3.29 2c46A1 HIS 125 HB3 0.09 0.04 -0.23 -0.04 3.20 3.05 2c46A1 HIS 125 HD2 0.13 0.03 -0.19 -0.04 6.97 6.90 2c46A1 HIS 125 HE1 0.37 -0.06 -0.03 -0.04 7.75 7.98 2c46A1 CYS 126 H 0.16 0.09 0.07 -0.55 8.50 8.27 2c46A1 CYS 126 HA 0.06 0.11 0.52 -0.75 4.58 4.51 2c46A1 CYS 126 HB2 0.12 -0.03 0.22 -0.04 2.97 3.24 2c46A1 CYS 126 HB3 0.06 0.13 0.08 -0.04 2.97 3.20 2c46A1 THR 127 H 0.16 0.09 0.16 -0.55 8.28 8.14 2c46A1 THR 127 HA 0.05 0.16 0.53 -0.75 4.39 4.38 2c46A1 THR 127 HB 0.05 -0.06 0.18 -0.04 4.32 4.45 2c46A1 THR 127 HG23 -0.33 0.05 -0.01 -0.04 1.22 0.89 2c46A1 HIS 128 H 0.28 -0.18 0.08 -0.55 8.41 8.04 2c46A1 HIS 128 HA 0.11 0.38 0.87 -0.75 4.63 5.24 2c46A1 HIS 128 HB2 0.46 -0.20 0.04 -0.04 3.26 3.53 2c46A1 HIS 128 HB3 0.37 0.20 0.06 -0.04 3.20 3.78 2c46A1 HIS 128 HD2 0.13 0.22 -0.19 -0.04 6.97 7.09 2c46A1 HIS 128 HE1 0.16 -0.04 -0.01 -0.04 7.75 7.82 2c46A1 GLY 129 H 0.23 -0.30 -0.04 -0.55 8.43 7.77 2c46A1 GLY 129 HA2 0.09 -0.19 0.24 -0.51 4.01 3.64 2c46A1 GLY 129 HA3 -0.06 0.38 0.13 -0.51 4.01 3.94 2c46A1 PHE 130 H 0.37 -0.24 -0.06 -0.55 8.34 7.85 2c46A1 PHE 130 HA 0.47 0.38 0.77 -0.75 4.62 5.49 2c46A1 PHE 130 HB2 0.29 -0.19 0.01 -0.04 3.15 3.22 2c46A1 PHE 130 HB3 0.33 0.19 -0.14 -0.04 3.06 3.40 2c46A1 PHE 130 HD2 0.38 -0.13 -0.25 -0.04 7.28 7.23 2c46A1 PHE 130 HE2 0.06 0.15 -0.33 -0.04 7.38 7.22 2c46A1 PHE 130 HZ 0.11 0.06 -0.09 -0.04 7.32 7.36 2c46A1 ASN 131 H 0.19 -0.01 0.12 -0.55 8.53 8.29 2c46A1 ASN 131 HA 0.11 0.18 0.36 -0.75 4.76 4.66 2c46A1 ASN 131 HB2 -0.10 -0.05 0.21 -0.04 2.88 2.90 2c46A1 ASN 131 HB3 -0.32 0.09 0.07 -0.04 2.79 2.60 2c46A1 ASN 131 HD21 -1.56 0.13 -0.00 -0.04 7.03 5.56 2c46A1 ASN 131 HD22 -0.38 0.02 0.06 -0.04 7.74 7.39 2c46A1 ARG 132 H 0.14 0.05 0.13 -0.55 8.46 8.22 2c46A1 ARG 132 HA 0.07 0.15 0.47 -0.75 4.34 4.28 2c46A1 ARG 132 HB2 0.07 -0.13 0.16 -0.04 1.90 1.95 2c46A1 ARG 132 HB3 -0.02 0.11 0.04 -0.04 1.80 1.90 2c46A1 ARG 132 HG2 0.02 0.08 0.06 -0.04 1.67 1.79 2c46A1 ARG 132 HG3 0.19 -0.07 0.06 -0.04 1.67 1.81 2c46A1 ARG 132 HD2 0.06 -0.06 0.07 -0.04 3.22 3.25 2c46A1 ARG 132 HD3 -0.01 0.03 0.06 -0.04 3.22 3.27 2c46A1 THR 133 H 0.05 -0.12 -0.37 -0.55 8.28 7.29 2c46A1 THR 133 HA -0.11 0.11 0.15 -0.75 4.39 3.79 2c46A1 THR 133 HB 0.08 -0.10 -0.43 -0.04 4.32 3.82 2c46A1 THR 133 HG23 0.08 0.08 -0.24 -0.04 1.22 1.10 2c46A1 GLY 134 H -0.19 0.24 -0.49 -0.55 8.43 7.44 2c46A1 GLY 134 HA2 -1.62 0.07 0.38 -0.51 4.01 2.34 2c46A1 GLY 134 HA3 -0.96 0.18 0.27 -0.51 4.01 2.98 2c46A1 PHE 135 H 0.02 0.55 -0.14 -0.55 8.34 8.22 2c46A1 PHE 135 HA -0.15 0.03 0.41 -0.75 4.62 4.15 2c46A1 PHE 135 HB2 -0.08 0.05 0.14 -0.04 3.15 3.22 2c46A1 PHE 135 HB3 -0.21 0.03 0.16 -0.04 3.06 3.01 2c46A1 PHE 135 HD2 -0.19 -0.02 -0.16 -0.04 7.28 6.88 2c46A1 PHE 135 HE2 -0.13 0.02 -0.04 -0.04 7.38 7.19 2c46A1 PHE 135 HZ -0.13 0.02 -0.10 -0.04 7.32 7.07 2c46A1 LEU 136 H -0.18 0.48 -0.21 -0.55 8.37 7.90 2c46A1 LEU 136 HA -0.25 -0.00 0.30 -0.75 4.35 3.64 2c46A1 LEU 136 HB2 -0.76 0.11 0.06 -0.04 1.64 1.02 2c46A1 LEU 136 HB3 -1.99 -0.01 -0.05 -0.04 1.64 -0.45 2c46A1 LEU 136 HG -0.17 -0.00 0.03 -0.04 1.64 1.45 2c46A1 LEU 136 HD13 -0.28 -0.02 -0.07 -0.04 0.93 0.52 2c46A1 LEU 136 HD23 -0.11 -0.02 -0.12 -0.04 0.89 0.60 2c46A1 ILE 137 H -0.48 0.53 -0.13 -0.55 8.25 7.62 2c46A1 ILE 137 HA -0.61 0.04 0.48 -0.75 4.18 3.34 2c46A1 ILE 137 HB -0.47 0.07 0.12 -0.04 1.89 1.57 2c46A1 ILE 137 HG12 -0.96 -0.01 -0.04 -0.04 1.49 0.44 2c46A1 ILE 137 HG13 -0.38 0.03 0.01 -0.04 1.21 0.83 2c46A1 ILE 137 HG23 -0.39 -0.00 -0.14 -0.04 0.93 0.36 2c46A1 ILE 137 HD13 0.02 -0.01 -0.16 -0.04 0.88 0.69 2c46A1 CYS 138 H -0.34 0.65 -0.18 -0.55 8.50 8.09 2c46A1 CYS 138 HA -0.20 -0.01 0.37 -0.75 4.58 3.98 2c46A1 CYS 138 HB2 -0.28 0.13 0.11 -0.04 2.97 2.89 2c46A1 CYS 138 HB3 -0.18 -0.08 -0.06 -0.04 2.97 2.61 2c46A1 ALA 139 H -0.29 0.58 -0.10 -0.55 8.40 8.05 2c46A1 ALA 139 HA -0.52 0.01 0.42 -0.75 4.34 3.50 2c46A1 ALA 139 HB3 -0.06 0.02 0.07 -0.04 1.41 1.39 2c46A1 PHE 140 H -0.00 0.48 -0.30 -0.55 8.34 7.97 2c46A1 PHE 140 HA -0.03 -0.01 0.37 -0.75 4.62 4.20 2c46A1 PHE 140 HB2 0.23 0.01 0.06 -0.04 3.15 3.41 2c46A1 PHE 140 HB3 -0.12 0.15 0.14 -0.04 3.06 3.18 2c46A1 PHE 140 HD2 0.09 -0.01 -0.21 -0.04 7.28 7.10 2c46A1 PHE 140 HE2 0.05 0.05 -0.07 -0.04 7.38 7.37 2c46A1 PHE 140 HZ 0.03 0.05 -0.12 -0.04 7.32 7.23 2c46A1 LEU 141 H -0.09 0.58 -0.07 -0.55 8.37 8.24 2c46A1 LEU 141 HA -0.32 0.03 0.40 -0.75 4.35 3.71 2c46A1 LEU 141 HB2 -0.31 0.08 0.11 -0.04 1.64 1.48 2c46A1 LEU 141 HB3 -0.93 -0.07 -0.02 -0.04 1.64 0.58 2c46A1 LEU 141 HG -0.27 0.22 0.05 -0.04 1.64 1.60 2c46A1 LEU 141 HD13 -0.48 -0.03 -0.09 -0.04 0.93 0.28 2c46A1 LEU 141 HD23 -0.67 -0.01 -0.05 -0.04 0.89 0.13 2c46A1 VAL 142 H -0.29 0.48 -0.33 -0.55 8.24 7.54 2c46A1 VAL 142 HA -0.07 0.12 0.45 -0.75 4.13 3.88 2c46A1 VAL 142 HB -0.83 0.02 0.12 -0.04 2.12 1.38 2c46A1 VAL 142 HG13 -0.27 0.03 -0.10 -0.04 0.97 0.59 2c46A1 VAL 142 HG23 -0.22 0.03 -0.21 -0.04 0.95 0.50 2c46A1 GLU 143 H -0.34 0.73 0.11 -0.55 8.60 8.55 2c46A1 GLU 143 HA -0.14 0.05 0.27 -0.75 4.29 3.72 2c46A1 GLU 143 HB2 -0.16 0.02 0.08 -0.04 2.09 1.99 2c46A1 GLU 143 HB3 -0.08 -0.04 0.01 -0.04 1.99 1.83 2c46A1 GLU 143 HG2 -0.04 -0.01 0.01 -0.04 2.34 2.26 2c46A1 GLU 143 HG3 -0.27 0.12 0.10 -0.04 2.34 2.25 2c46A1 LYS 144 H -0.38 0.59 -0.04 -0.55 8.42 8.04 2c46A1 LYS 144 HA -0.23 0.12 0.70 -0.75 4.32 4.16 2c46A1 LYS 144 HB2 -0.85 -0.11 0.07 -0.04 1.87 0.94 2c46A1 LYS 144 HB3 -1.20 0.09 0.06 -0.04 1.79 0.70 2c46A1 LYS 144 HG2 -0.52 -0.02 -0.04 -0.04 1.46 0.83 2c46A1 LYS 144 HG3 -0.24 0.02 -0.05 -0.04 1.46 1.14 2c46A1 LYS 144 HD2 -0.21 -0.01 0.01 -0.04 1.69 1.44 2c46A1 LYS 144 HD3 -0.17 -0.01 -0.00 -0.04 1.68 1.45 2c46A1 LYS 144 HE2 -0.08 0.00 0.05 -0.04 2.99 2.92 2c46A1 LYS 144 HE3 -0.05 -0.02 0.01 -0.04 2.99 2.89 2c46A1 MET 145 H -0.23 0.27 -0.07 -0.55 8.47 7.90 2c46A1 MET 145 HA 0.01 0.19 0.80 -0.75 4.52 4.77 2c46A1 MET 145 HB2 -0.23 0.07 0.17 -0.04 2.15 2.12 2c46A1 MET 145 HB3 0.17 -0.04 0.15 -0.04 2.03 2.26 2c46A1 MET 145 HG2 0.06 0.04 -0.09 -0.04 2.63 2.59 2c46A1 MET 145 HG3 -0.11 -0.07 -0.20 -0.04 2.56 2.14 2c46A1 MET 145 HE3 0.03 0.00 0.00 -0.04 2.10 2.09 2c46A1 ASP 146 H -0.02 0.24 -0.31 -0.55 8.40 7.76 2c46A1 ASP 146 HA 0.03 0.19 0.34 -0.75 4.63 4.44 2c46A1 ASP 146 HB2 0.03 0.00 -0.20 -0.04 2.71 2.50 2c46A1 ASP 146 HB3 0.08 0.06 -0.02 -0.04 2.70 2.78 2c46A1 TRP 147 H 0.34 0.40 -0.25 -0.55 7.97 7.91 2c46A1 TRP 147 HA -0.02 0.04 0.62 -0.75 4.62 4.51 2c46A1 TRP 147 HB2 -0.05 -0.02 -0.37 -0.04 3.23 2.75 2c46A1 TRP 147 HB3 -0.03 -0.03 -0.09 -0.04 3.23 3.04 2c46A1 TRP 147 HD1 0.00 0.28 -0.22 -0.04 7.22 7.25 2c46A1 TRP 147 HE1 0.05 0.03 -0.00 -0.04 10.20 10.24 2c46A1 TRP 147 HE3 0.02 -0.08 -0.27 -0.04 7.59 7.22 2c46A1 TRP 147 HZ2 0.07 0.04 0.00 -0.04 7.44 7.51 2c46A1 TRP 147 HZ3 0.06 0.03 -0.12 -0.04 7.13 7.07 2c46A1 TRP 147 HH2 0.08 -0.05 -0.01 -0.04 7.19 7.17 2c46A1 SER 148 H 0.02 0.08 0.15 -0.55 8.46 8.16 2c46A1 SER 148 HA 0.01 0.26 0.79 -0.75 4.49 4.80 2c46A1 SER 148 HB2 -0.00 -0.03 0.15 -0.04 3.95 4.03 2c46A1 SER 148 HB3 -0.01 0.14 0.15 -0.04 3.93 4.18 2c46A1 ILE 149 H -0.08 0.30 0.10 -0.55 8.25 8.02 2c46A1 ILE 149 HA -0.09 0.10 0.41 -0.75 4.18 3.85 2c46A1 ILE 149 HB -0.16 0.13 -0.02 -0.04 1.89 1.80 2c46A1 ILE 149 HG12 -0.36 0.08 -0.32 -0.04 1.49 0.85 2c46A1 ILE 149 HG13 -0.48 -0.03 -0.18 -0.04 1.21 0.48 2c46A1 ILE 149 HG23 -0.69 0.02 -0.17 -0.04 0.93 0.05 2c46A1 ILE 149 HD13 -0.13 -0.01 -0.05 -0.04 0.88 0.64 2c46A1 GLU 150 H -0.06 0.10 -0.16 -0.55 8.60 7.93 2c46A1 GLU 150 HA 0.24 0.12 0.41 -0.75 4.29 4.31 2c46A1 GLU 150 HB2 0.06 -0.07 0.06 -0.04 2.09 2.10 2c46A1 GLU 150 HB3 0.12 0.07 -0.03 -0.04 1.99 2.10 2c46A1 GLU 150 HG2 0.17 0.06 0.02 -0.04 2.34 2.55 2c46A1 GLU 150 HG3 0.40 0.07 0.01 -0.04 2.34 2.79 2c46A1 ALA 151 H 0.06 0.04 -0.28 -0.55 8.40 7.68 2c46A1 ALA 151 HA 0.08 0.07 0.41 -0.75 4.34 4.14 2c46A1 ALA 151 HB3 -0.07 0.04 0.07 -0.04 1.41 1.41 2c46A1 ALA 152 H 0.24 0.47 -0.21 -0.55 8.40 8.35 2c46A1 ALA 152 HA 0.41 0.03 0.35 -0.75 4.34 4.38 2c46A1 ALA 152 HB3 0.06 0.00 0.05 -0.04 1.41 1.49 2c46A1 VAL 153 H 0.12 0.64 -0.06 -0.55 8.24 8.39 2c46A1 VAL 153 HA 0.17 -0.03 0.37 -0.75 4.13 3.88 2c46A1 VAL 153 HB 0.24 0.10 0.15 -0.04 2.12 2.57 2c46A1 VAL 153 HG13 0.22 -0.00 -0.10 -0.04 0.97 1.05 2c46A1 VAL 153 HG23 0.17 -0.00 0.02 -0.04 0.95 1.09 2c46A1 ALA 154 H 0.18 0.53 -0.15 -0.55 8.40 8.41 2c46A1 ALA 154 HA 0.14 0.05 0.43 -0.75 4.34 4.21 2c46A1 ALA 154 HB3 0.11 0.01 0.08 -0.04 1.41 1.57 2c46A1 THR 155 H 0.23 0.58 -0.16 -0.55 8.28 8.38 2c46A1 THR 155 HA 0.17 0.02 0.50 -0.75 4.39 4.32 2c46A1 THR 155 HB 0.38 0.12 0.18 -0.04 4.32 4.95 2c46A1 THR 155 HG23 0.33 -0.02 -0.03 -0.04 1.22 1.45 2c46A1 PHE 156 H 0.30 0.54 -0.13 -0.55 8.34 8.50 2c46A1 PHE 156 HA 0.07 0.02 0.36 -0.75 4.62 4.31 2c46A1 PHE 156 HB2 0.03 0.03 0.10 -0.04 3.15 3.27 2c46A1 PHE 156 HB3 0.08 0.08 0.14 -0.04 3.06 3.32 2c46A1 PHE 156 HD2 0.06 -0.07 -0.02 -0.04 7.28 7.22 2c46A1 PHE 156 HE2 0.06 -0.01 -0.09 -0.04 7.38 7.31 2c46A1 PHE 156 HZ -0.07 0.09 -0.06 -0.04 7.32 7.24 2c46A1 ALA 157 H 0.20 0.44 -0.24 -0.55 8.40 8.25 2c46A1 ALA 157 HA 0.07 0.01 0.12 -0.75 4.34 3.78 2c46A1 ALA 157 HB3 0.13 0.02 0.01 -0.04 1.41 1.54 2c46A1 GLN 158 H 0.07 0.48 -0.24 -0.55 8.47 8.24 2c46A1 GLN 158 HA 0.03 0.03 0.52 -0.75 4.36 4.19 2c46A1 GLN 158 HB2 0.06 -0.03 0.10 -0.04 2.15 2.23 2c46A1 GLN 158 HB3 0.07 0.08 0.18 -0.04 2.02 2.31 2c46A1 GLN 158 HG2 0.05 -0.07 -0.02 -0.04 2.40 2.32 2c46A1 GLN 158 HG3 0.03 0.03 -0.28 -0.04 2.39 2.14 2c46A1 GLN 158 HE21 0.02 -0.04 0.02 -0.04 6.97 6.93 2c46A1 GLN 158 HE22 0.02 0.01 -0.02 -0.04 7.69 7.65 2c46A1 ALA 159 H -0.01 0.51 -0.07 -0.55 8.40 8.28 2c46A1 ALA 159 HA -0.02 -0.00 0.53 -0.75 4.34 4.09 2c46A1 ALA 159 HB3 -0.04 0.03 0.05 -0.04 1.41 1.41 2c46A1 ARG 160 H -0.23 0.40 -0.40 -0.55 8.46 7.68 2c46A1 ARG 160 HA -0.15 0.14 0.74 -0.75 4.34 4.31 2c46A1 ARG 160 HB2 -0.47 -0.02 -0.12 -0.04 1.90 1.25 2c46A1 ARG 160 HB3 -1.20 0.03 0.13 -0.04 1.80 0.72 2c46A1 ARG 160 HG2 -0.55 -0.01 0.04 -0.04 1.67 1.10 2c46A1 ARG 160 HG3 -0.56 -0.10 0.01 -0.04 1.67 0.98 2c46A1 ARG 160 HD2 -0.30 0.09 -0.12 -0.04 3.22 2.85 2c46A1 ARG 160 HD3 -0.32 -0.04 -0.07 -0.04 3.22 2.75 2c46A1 PRO 161 HA 0.11 0.02 0.41 -0.51 4.44 4.48 2c46A1 PRO 161 HB2 0.07 -0.05 0.01 -0.04 2.28 2.28 2c46A1 PRO 161 HB3 0.05 0.09 0.14 -0.04 2.02 2.26 2c46A1 PRO 161 HG2 0.07 -0.04 0.09 -0.04 2.03 2.11 2c46A1 PRO 161 HG3 0.03 0.02 0.07 -0.04 2.03 2.11 2c46A1 PRO 161 HD2 0.00 0.09 0.01 -0.04 3.68 3.74 2c46A1 PRO 161 HD3 -0.01 0.33 -0.24 -0.04 3.65 3.69 2c46A1 PRO 162 HA 0.09 0.05 0.35 -0.51 4.44 4.41 2c46A1 PRO 162 HB2 0.03 -0.01 0.03 -0.04 2.28 2.29 2c46A1 PRO 162 HB3 -0.04 0.10 0.13 -0.04 2.02 2.16 2c46A1 PRO 162 HG2 0.00 0.06 -0.09 -0.04 2.03 1.97 2c46A1 PRO 162 HG3 -0.32 -0.04 0.08 -0.04 2.03 1.70 2c46A1 PRO 162 HD2 -0.27 0.06 0.18 -0.04 3.68 3.61 2c46A1 PRO 162 HD3 -0.08 0.03 0.34 -0.04 3.65 3.90 2c46A1 GLY 163 H 0.36 0.64 0.24 -0.55 8.43 9.12 2c46A1 GLY 163 HA2 0.28 0.11 0.18 -0.51 4.01 4.08 2c46A1 GLY 163 HA3 0.32 0.04 0.55 -0.51 4.01 4.41 2c46A1 ILE 164 H 0.49 0.11 0.06 -0.55 8.25 8.36 2c46A1 ILE 164 HA 0.24 -0.11 0.28 -0.75 4.18 3.83 2c46A1 ILE 164 HB 0.20 0.08 0.06 -0.04 1.89 2.19 2c46A1 ILE 164 HG12 0.05 0.02 0.07 -0.04 1.49 1.59 2c46A1 ILE 164 HG13 0.15 0.02 0.07 -0.04 1.21 1.41 2c46A1 ILE 164 HG23 0.18 -0.04 -0.14 -0.04 0.93 0.89 2c46A1 ILE 164 HD13 -0.00 0.02 -0.23 -0.04 0.88 0.63 2c46A1 TYR 165 H -0.27 -0.08 0.12 -0.55 8.29 7.51 2c46A1 TYR 165 HA 0.03 0.35 0.87 -0.75 4.56 5.06 2c46A1 TYR 165 HB2 -0.08 0.04 0.06 -0.04 3.06 3.04 2c46A1 TYR 165 HB3 -0.04 0.20 -0.21 -0.04 2.98 2.89 2c46A1 TYR 165 HD2 -0.12 0.15 -0.13 -0.04 7.15 7.01 2c46A1 TYR 165 HE2 -0.21 -0.02 -0.07 -0.04 6.85 6.51 2c46A1 LYS 166 H -0.25 -0.04 0.02 -0.55 8.42 7.60 2c46A1 LYS 166 HA -0.11 0.14 0.61 -0.75 4.32 4.20 2c46A1 LYS 166 HB2 -0.49 0.04 0.09 -0.04 1.87 1.47 2c46A1 LYS 166 HB3 -0.52 -0.05 0.15 -0.04 1.79 1.34 2c46A1 LYS 166 HG2 -0.37 -0.18 -0.07 -0.04 1.46 0.80 2c46A1 LYS 166 HG3 -0.21 0.03 0.06 -0.04 1.46 1.30 2c46A1 LYS 166 HD2 -0.44 0.00 0.02 -0.04 1.69 1.23 2c46A1 LYS 166 HD3 -1.30 -0.01 -0.02 -0.04 1.68 0.31 2c46A1 LYS 166 HE2 -0.16 0.08 0.00 -0.04 2.99 2.87 2c46A1 LYS 166 HE3 -0.15 -0.03 0.02 -0.04 2.99 2.79 2c46A1 GLY 167 H -0.01 0.21 0.21 -0.55 8.43 8.30 2c46A1 GLY 167 HA2 0.05 0.20 0.20 -0.51 4.01 3.94 2c46A1 GLY 167 HA3 0.03 0.11 0.34 -0.51 4.01 3.98 2c46A1 ASP 168 H 0.04 0.08 -0.10 -0.55 8.40 7.87 2c46A1 ASP 168 HA 0.09 0.12 0.46 -0.75 4.63 4.55 2c46A1 ASP 168 HB2 0.10 -0.02 0.05 -0.04 2.71 2.80 2c46A1 ASP 168 HB3 0.14 0.03 -0.00 -0.04 2.70 2.82 2c46A1 TYR 169 H 0.24 0.15 -0.44 -0.55 8.29 7.68 2c46A1 TYR 169 HA 0.18 0.06 0.43 -0.75 4.56 4.48 2c46A1 TYR 169 HB2 0.06 0.11 0.09 -0.04 3.06 3.28 2c46A1 TYR 169 HB3 0.25 0.04 -0.06 -0.04 2.98 3.17 2c46A1 TYR 169 HD2 0.00 -0.02 -0.18 -0.04 7.15 6.92 2c46A1 TYR 169 HE2 -0.11 0.04 -0.34 -0.04 6.85 6.39 2c46A1 LEU 170 H 0.21 0.44 -0.10 -0.55 8.37 8.37 2c46A1 LEU 170 HA 0.22 0.01 0.51 -0.75 4.35 4.33 2c46A1 LEU 170 HB2 0.09 0.10 0.03 -0.04 1.64 1.81 2c46A1 LEU 170 HB3 0.07 0.08 -0.09 -0.04 1.64 1.66 2c46A1 LEU 170 HG 0.15 -0.13 -0.18 -0.04 1.64 1.44 2c46A1 LEU 170 HD13 0.08 0.08 -0.32 -0.04 0.93 0.73 2c46A1 LEU 170 HD23 0.17 0.01 -0.04 -0.04 0.89 0.99 2c46A1 LYS 171 H 0.12 0.53 -0.16 -0.55 8.42 8.35 2c46A1 LYS 171 HA 0.08 0.08 0.39 -0.75 4.32 4.12 2c46A1 LYS 171 HB2 0.08 0.02 0.15 -0.04 1.87 2.08 2c46A1 LYS 171 HB3 0.06 -0.06 -0.02 -0.04 1.79 1.73 2c46A1 GLU 172 H 0.17 0.44 -0.27 -0.55 8.60 8.40 2c46A1 GLU 172 HA 0.07 0.00 0.38 -0.75 4.29 3.99 2c46A1 GLU 172 HB2 0.11 0.01 0.12 -0.04 2.09 2.29 2c46A1 GLU 172 HB3 0.27 0.08 0.16 -0.04 1.99 2.46 2c46A1 GLU 172 HG2 0.12 -0.03 -0.03 -0.04 2.34 2.37 2c46A1 GLU 172 HG3 0.19 0.01 -0.21 -0.04 2.34 2.28 2c46A1 LEU 173 H 0.14 0.49 -0.20 -0.55 8.37 8.25 2c46A1 LEU 173 HA -0.17 0.02 0.42 -0.75 4.35 3.86 2c46A1 LEU 173 HB2 0.12 0.15 0.13 -0.04 1.64 2.00 2c46A1 LEU 173 HB3 -0.06 -0.06 -0.05 -0.04 1.64 1.43 2c46A1 LEU 173 HG -0.44 0.10 0.07 -0.04 1.64 1.32 2c46A1 LEU 173 HD13 -0.11 -0.02 -0.05 -0.04 0.93 0.71 2c46A1 LEU 173 HD23 -0.78 -0.00 -0.00 -0.04 0.89 0.06 2c46A1 PHE 174 H 0.35 0.50 -0.25 -0.55 8.34 8.38 2c46A1 PHE 174 HA 0.03 -0.04 0.41 -0.75 4.62 4.28 2c46A1 PHE 174 HB2 0.03 0.16 0.08 -0.04 3.15 3.37 2c46A1 PHE 174 HB3 0.02 0.01 -0.32 -0.04 3.06 2.73 2c46A1 PHE 174 HD2 0.04 0.12 -0.06 -0.04 7.28 7.33 2c46A1 PHE 174 HE2 0.05 -0.01 -0.10 -0.04 7.38 7.28 2c46A1 PHE 174 HZ 0.05 -0.02 -0.11 -0.04 7.32 7.20 2c46A1 ARG 175 H 0.10 0.66 -0.08 -0.55 8.46 8.58 2c46A1 ARG 175 HA 0.03 -0.06 0.44 -0.75 4.34 4.00 2c46A1 ARG 175 HB2 0.03 0.00 0.08 -0.04 1.90 1.98 2c46A1 ARG 175 HB3 -0.01 0.08 0.11 -0.04 1.80 1.95 2c46A1 ARG 175 HG2 -0.03 0.06 -0.18 -0.04 1.67 1.48 2c46A1 ARG 175 HG3 0.01 -0.07 0.03 -0.04 1.67 1.60 2c46A1 ARG 175 HD2 -0.01 -0.03 -0.03 -0.04 3.22 3.12 2c46A1 ARG 175 HD3 0.01 -0.03 -0.02 -0.04 3.22 3.13 2c46A1 ARG 176 H -0.19 0.49 -0.23 -0.55 8.46 7.98 2c46A1 ARG 176 HA -0.25 0.03 0.44 -0.75 4.34 3.81 2c46A1 ARG 176 HB2 -1.10 0.07 0.14 -0.04 1.90 0.97 2c46A1 ARG 176 HB3 -1.15 -0.04 0.01 -0.04 1.80 0.57 2c46A1 ARG 176 HG2 -0.23 -0.06 0.01 -0.04 1.67 1.34 2c46A1 ARG 176 HG3 -0.20 0.17 0.06 -0.04 1.67 1.65 2c46A1 ARG 176 HD2 -0.33 0.01 -0.05 -0.04 3.22 2.81 2c46A1 ARG 176 HD3 -0.24 -0.04 -0.03 -0.04 3.22 2.86 2c46A1 TYR 177 H -0.18 0.34 -0.14 -0.55 8.29 7.75 2c46A1 TYR 177 HA -0.07 0.21 0.64 -0.75 4.56 4.59 2c46A1 TYR 177 HB2 -0.21 0.06 0.04 -0.04 3.06 2.90 2c46A1 TYR 177 HB3 -0.13 -0.06 0.09 -0.04 2.98 2.84 2c46A1 TYR 177 HD2 -0.15 0.06 -0.06 -0.04 7.15 6.95 2c46A1 TYR 177 HE2 -0.18 -0.02 -0.03 -0.04 6.85 6.58 2c46A1 GLY 178 H -0.03 0.47 -0.12 -0.55 8.43 8.20 2c46A1 GLY 178 HA2 0.01 0.13 0.73 -0.51 4.01 4.37 2c46A1 GLY 178 HA3 -0.05 -0.15 0.37 -0.51 4.01 3.67 2c46A1 ASP 179 H 0.19 0.14 0.13 -0.55 8.40 8.32 2c46A1 ASP 179 HA 0.07 0.19 0.83 -0.75 4.63 4.97 2c46A1 ASP 179 HB2 0.07 0.09 0.02 -0.04 2.71 2.85 2c46A1 ASP 179 HB3 0.12 -0.03 0.14 -0.04 2.70 2.89 2c46A1 ILE 180 H 0.07 0.24 0.04 -0.55 8.25 8.06 2c46A1 ILE 180 HA 0.15 0.06 0.13 -0.75 4.18 3.77 2c46A1 ILE 180 HB 0.06 0.07 0.04 -0.04 1.89 2.01 2c46A1 ILE 180 HG12 0.03 0.01 -0.03 -0.04 1.49 1.46 2c46A1 ILE 180 HG13 0.07 0.09 0.07 -0.04 1.21 1.40 2c46A1 ILE 180 HG23 0.03 0.00 -0.06 -0.04 0.93 0.86 2c46A1 ILE 180 HD13 0.03 -0.01 -0.02 -0.04 0.88 0.84 2c46A1 GLU 181 H 0.04 0.04 -0.28 -0.55 8.60 7.86 2c46A1 GLU 181 HA -0.01 0.13 0.44 -0.75 4.29 4.10 2c46A1 GLU 182 H 0.05 0.32 -0.40 -0.55 8.60 8.03 2c46A1 GLU 182 HA -0.05 0.17 0.62 -0.75 4.29 4.28 2c46A1 GLU 182 HB2 0.21 0.05 0.09 -0.04 2.09 2.39 2c46A1 GLU 182 HB3 0.11 -0.02 0.11 -0.04 1.99 2.15 2c46A1 GLU 182 HG2 0.04 0.06 -0.04 -0.04 2.34 2.35 2c46A1 GLU 182 HG3 0.05 -0.11 -0.13 -0.04 2.34 2.11 2c46A1 ALA 183 H -0.23 0.23 -0.44 -0.55 8.40 7.41 2c46A1 ALA 183 HA -1.92 0.00 0.34 -0.75 4.34 2.00 2c46A1 ALA 183 HB3 -0.23 -0.01 -0.04 -0.04 1.41 1.09 2c46A1 PRO 184 HA -0.11 0.12 0.52 -0.51 4.44 4.46 2c46A1 PRO 184 HB2 -0.01 0.19 -0.04 -0.04 2.28 2.38 2c46A1 PRO 184 HB3 -0.03 -0.02 0.08 -0.04 2.02 2.01 2c46A1 PRO 184 HG2 0.05 0.01 0.01 -0.04 2.03 2.06 2c46A1 PRO 184 HG3 -0.00 -0.00 0.06 -0.04 2.03 2.04 2c46A1 PRO 184 HD2 -0.24 0.00 0.09 -0.04 3.68 3.50 2c46A1 PRO 184 HD3 -0.93 0.06 0.18 -0.04 3.65 2.92 2c46A1 PRO 185 HA -0.02 0.05 0.55 -0.51 4.44 4.51 2c46A1 PRO 185 HB2 -0.01 0.11 0.03 -0.04 2.28 2.37 2c46A1 PRO 185 HB3 -0.02 -0.04 0.09 -0.04 2.02 2.01 2c46A1 PRO 185 HG2 -0.01 0.07 -0.03 -0.04 2.03 2.02 2c46A1 PRO 185 HG3 -0.02 -0.02 0.04 -0.04 2.03 1.99 2c46A1 PRO 185 HD2 -0.03 0.05 0.17 -0.04 3.68 3.83 2c46A1 PRO 185 HD3 -0.04 0.14 0.16 -0.04 3.65 3.86 2c46A1 PRO 186 HA 0.05 0.11 0.44 -0.51 4.44 4.53 2c46A1 PRO 186 HB2 0.01 0.00 0.05 -0.04 2.28 2.31 2c46A1 PRO 186 HB3 0.06 0.23 0.15 -0.04 2.02 2.42 2c46A1 PRO 186 HG2 0.01 -0.04 0.12 -0.04 2.03 2.07 2c46A1 PRO 186 HG3 0.03 -0.13 0.08 -0.04 2.03 1.97 2c46A1 PRO 186 HD2 0.00 0.06 0.19 -0.04 3.68 3.89 2c46A1 PRO 186 HD3 0.01 0.09 0.17 -0.04 3.65 3.87 2c46A1 PRO 187 HA 0.01 0.05 0.51 -0.51 4.44 4.50 2c46A1 PRO 187 HB2 0.01 0.09 0.05 -0.04 2.28 2.39 2c46A1 PRO 187 HB3 0.05 0.02 0.11 -0.04 2.02 2.16 2c46A1 PRO 187 HG2 0.05 -0.05 -0.11 -0.04 2.03 1.88 2c46A1 PRO 187 HG3 0.12 0.26 -0.05 -0.04 2.03 2.32 2c46A1 PRO 187 HD2 0.11 -0.05 0.24 -0.04 3.68 3.94 2c46A1 PRO 187 HD3 0.09 0.20 0.17 -0.04 3.65 4.07 2c46A1 LEU 188 H -0.02 0.07 0.13 -0.55 8.37 8.00 2c46A1 LEU 188 HA -0.07 0.03 0.56 -0.75 4.35 4.12 2c46A1 LEU 188 HB2 -0.03 -0.03 0.15 -0.04 1.64 1.69 2c46A1 LEU 188 HB3 -0.06 0.03 -0.05 -0.04 1.64 1.52 2c46A1 LEU 188 HG -0.05 -0.00 0.07 -0.04 1.64 1.62 2c46A1 LEU 188 HD13 -0.03 -0.01 0.02 -0.04 0.93 0.87 2c46A1 LEU 188 HD23 -0.06 0.02 -0.01 -0.04 0.89 0.79 2c46A1 LEU 189 H -0.15 0.07 0.18 -0.55 8.37 7.93 2c46A1 LEU 189 HA -0.33 0.19 0.69 -0.75 4.35 4.15 2c46A1 LEU 189 HB2 -0.27 -0.06 0.12 -0.04 1.64 1.40 2c46A1 LEU 189 HB3 -0.53 0.13 0.10 -0.04 1.64 1.30 2c46A1 LEU 189 HG -0.20 0.00 0.04 -0.04 1.64 1.44 2c46A1 LEU 189 HD13 -0.32 -0.04 -0.05 -0.04 0.93 0.49 2c46A1 LEU 189 HD23 -0.47 0.00 -0.16 -0.04 0.89 0.22 2c46A1 PRO 190 HA -0.13 0.12 0.67 -0.51 4.44 4.58 2c46A1 PRO 190 HB2 -0.01 -0.09 0.06 -0.04 2.28 2.20 2c46A1 PRO 190 HB3 -0.03 0.09 0.10 -0.04 2.02 2.14 2c46A1 PRO 190 HG2 -0.93 -0.09 0.06 -0.04 2.03 1.03 2c46A1 PRO 190 HG3 -0.03 0.19 0.07 -0.04 2.03 2.22 2c46A1 PRO 190 HD2 -0.63 0.05 0.26 -0.04 3.68 3.32 2c46A1 PRO 190 HD3 -0.24 0.26 0.19 -0.04 3.65 3.82 2c46A1 ASP 191 H -0.05 0.14 0.14 -0.55 8.40 8.09 2c46A1 ASP 191 HA -0.09 0.11 0.15 -0.75 4.63 4.05 2c46A1 TRP 192 H 0.09 0.10 -0.27 -0.55 7.97 7.33 2c46A1 TRP 192 HA 0.10 0.02 0.31 -0.75 4.62 4.30 2c46A1 TRP 192 HB2 -0.03 -0.11 -0.17 -0.04 3.23 2.88 2c46A1 TRP 192 HB3 -0.03 0.06 -0.04 -0.04 3.23 3.18 2c46A1 TRP 192 HD1 -0.08 -0.07 0.00 -0.04 7.22 7.04 2c46A1 TRP 192 HE1 -0.15 0.10 0.05 -0.04 10.20 10.15 2c46A1 TRP 192 HE3 -0.11 -0.07 -0.20 -0.04 7.59 7.17 2c46A1 TRP 192 HZ2 -1.06 0.09 -0.01 -0.04 7.44 6.42 2c46A1 TRP 192 HZ3 -0.25 -0.09 -0.01 -0.04 7.13 6.74 2c46A1 TRP 192 HH2 -0.17 -0.15 -0.05 -0.04 7.19 6.78 2c46A1 CYS 193 H -0.82 0.46 -0.45 -0.55 8.50 7.15 2c46A1 CYS 193 HA -1.02 0.03 0.54 -0.75 4.58 3.38 2c46A1 CYS 193 HB2 -3.26 -0.02 0.00 -0.04 2.97 -0.35 2c46A1 CYS 193 HB3 -1.22 0.14 0.17 -0.04 2.97 2.02 2c46A1 PHE 194 H -0.55 0.29 0.21 -0.55 8.34 7.74 2c46A1 PHE 194 HA -0.24 0.11 0.50 -0.75 4.62 4.23 2c46A1 PHE 194 HB2 -0.12 -0.05 0.03 -0.04 3.15 2.97 2c46A1 PHE 194 HB3 -0.18 0.19 -0.20 -0.04 3.06 2.83 2c46A1 PHE 194 HD2 -0.08 0.08 -0.46 -0.04 7.28 6.78 2c46A1 PHE 194 HE2 0.01 -0.03 -0.07 -0.04 7.38 7.25 2c46A1 PHE 194 HZ 0.02 -0.05 -0.03 -0.04 7.32 7.22 2c46A1 GLU 195 H 0.07 0.24 0.13 -0.55 8.60 8.50 2c46A1 GLU 195 HA -0.09 0.14 0.85 -0.75 4.29 4.44 2c46A1 GLU 195 HB2 -0.04 0.02 -0.01 -0.04 2.09 2.02 2c46A1 GLU 195 HB3 0.00 0.02 0.15 -0.04 1.99 2.12 2c46A1 GLU 195 HG2 -0.02 -0.01 -0.02 -0.04 2.34 2.25 2c46A1 GLU 195 HG3 -0.01 -0.00 -0.02 -0.04 2.34 2.26 2c46A1 ASP 196 H -0.00 0.25 0.03 -0.55 8.40 8.13 2c46A1 ASP 196 HA 0.07 0.06 0.59 -0.75 4.63 4.60 2c46A1 ASP 196 HB2 0.30 0.17 -0.31 -0.04 2.71 2.83 2c46A1 ASP 196 HB3 0.31 0.01 -0.01 -0.04 2.70 2.97 2c46A1 ASP 197 H 0.03 0.19 0.13 -0.55 8.40 8.20 2c46A1 ASP 197 HA 0.03 0.14 0.48 -0.75 4.63 4.53 2c46A1 ASP 197 HB2 0.02 -0.00 0.09 -0.04 2.71 2.78 2c46A1 ASP 197 HB3 0.02 0.05 0.10 -0.04 2.70 2.84 2c46A1 GLU 198 H 0.05 -0.00 -0.30 -0.55 8.60 7.80 2c46A1 GLU 198 HA 0.04 0.23 0.70 -0.75 4.29 4.50 2c46A1 GLU 198 HB2 0.04 -0.04 0.02 -0.04 2.09 2.06 2c46A1 GLU 198 HB3 0.03 0.03 0.08 -0.04 1.99 2.10 2c46A1 GLU 198 HG2 0.02 0.02 0.00 -0.04 2.34 2.34 2c46A1 GLU 198 HG3 0.02 0.07 -0.02 -0.04 2.34 2.37 2c46A1 ASP 199 H 0.08 0.26 -0.41 -0.55 8.40 7.79 2c46A1 ASP 199 HA 0.09 0.18 0.39 -0.75 4.63 4.54 2c46A1 ASP 199 HB2 0.25 -0.04 -0.04 -0.04 2.71 2.84 2c46A1 ASP 199 HB3 0.17 0.10 0.06 -0.04 2.70 2.99