============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. TYR 5 0.840 -19.398 -0.578 -31.451 -99.200 -91.000 TYR 14 0.840 -6.453 -0.766 -34.950 -99.200 -91.000 HIS 23 0.900 -8.672 -17.575 -33.381 -99.200 -91.000 PHE 24 1.000 -2.025 -17.194 -27.178 -99.200 -91.000 TRP 34 1.040 9.368 -5.400 -35.200 -99.200 -91.000 TRP6 34 1.020 10.367 -6.556 -33.372 -99.200 -91.000 HIS 40 0.900 -2.163 -11.140 -19.727 -99.200 -91.000 TYR 42 0.840 7.187 -16.299 -24.090 -99.200 -91.000 HIS 53 0.900 -16.358 -8.719 -38.814 -99.200 -91.000 PHE 64 1.000 -4.696 -17.900 -41.949 -99.200 -91.000 HIS 73 0.900 9.572 -3.564 -20.004 -99.200 -91.000 TYR 76 0.840 4.427 -10.142 -17.160 -99.200 -91.000 TRP 121 1.040 -12.404 -11.898 -33.007 -99.200 -91.000 TRP6 121 1.020 -10.339 -10.936 -33.786 -99.200 -91.000 PHE 127 1.000 -22.040 -17.215 -13.650 -99.200 -91.000 TYR 131 0.840 -14.536 -17.207 -24.183 -99.200 -91.000 TYR 152 0.840 -9.223 -2.830 -10.438 -99.200 -91.000 PHE 161 1.000 -4.474 3.728 -20.125 -99.200 -91.000 PHE 165 1.000 -18.473 2.939 -20.375 -99.200 -91.000 TRP 193 1.040 -4.232 -5.839 -14.095 -99.200 -91.000 TRP6 193 1.020 -5.354 -5.347 -12.086 -99.200 -91.000 HIS 195 0.900 -9.534 -7.236 -8.463 -99.200 -91.000 TRP 199 1.040 -17.482 -8.704 -11.579 -99.200 -91.000 TRP6 199 1.020 -16.586 -9.705 -9.614 -99.200 -91.000 TYR 206 0.840 -8.039 -1.543 -20.795 -99.200 -91.000 TYR 210 0.840 4.212 9.223 -23.826 -99.200 -91.000 TYR 212 0.840 5.992 -0.121 -21.068 -99.200 -91.000 TRP 215 1.040 11.534 -2.666 -24.242 -99.200 -91.000 TRP6 215 1.020 9.613 -3.931 -24.848 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2r9pA1 ILE 16 HA -0.02 -0.05 0.15 -0.75 4.18 3.51 2r9pA1 ILE 16 HB -0.10 -0.02 -0.14 -0.04 1.89 1.58 2r9pA1 ILE 16 HG12 -0.08 -0.09 -0.19 -0.04 1.49 1.09 2r9pA1 ILE 16 HG13 -0.15 0.13 -0.30 -0.04 1.21 0.84 2r9pA1 ILE 16 HG23 -0.07 -0.03 -0.47 -0.04 0.93 0.32 2r9pA1 ILE 16 HD13 -0.04 -0.03 -0.33 -0.04 0.88 0.44 2r9pA1 VAL 17 H 0.01 0.53 0.08 -0.55 8.24 8.30 2r9pA1 VAL 17 HA -0.01 0.20 0.75 -0.75 4.13 4.31 2r9pA1 VAL 17 HB 0.04 -0.17 -0.16 -0.04 2.12 1.79 2r9pA1 VAL 17 HG13 0.04 0.07 -0.21 -0.04 0.97 0.83 2r9pA1 VAL 17 HG23 0.02 -0.01 -0.59 -0.04 0.95 0.34 2r9pA1 GLY 18 H -0.00 0.21 0.20 -0.55 8.43 8.28 2r9pA1 GLY 18 HA2 -0.01 -0.01 0.39 -0.51 4.01 3.87 2r9pA1 GLY 18 HA3 -0.03 0.25 0.49 -0.51 4.01 4.21 2r9pA1 GLY 19 H -0.01 0.09 -0.36 -0.55 8.43 7.60 2r9pA1 GLY 19 HA2 0.06 0.11 0.88 -0.51 4.01 4.55 2r9pA1 GLY 19 HA3 -0.07 0.14 0.28 -0.51 4.01 3.85 2r9pA1 TYR 20 H -0.31 0.68 0.35 -0.55 8.29 8.46 2r9pA1 TYR 20 HA -0.02 0.14 0.90 -0.75 4.56 4.83 2r9pA1 TYR 20 HB2 -0.01 0.02 0.01 -0.04 3.06 3.04 2r9pA1 TYR 20 HB3 -0.01 0.04 -0.19 -0.04 2.98 2.78 2r9pA1 TYR 20 HD2 -0.01 0.18 -0.21 -0.04 7.15 7.07 2r9pA1 TYR 20 HE2 0.00 -0.10 -0.11 -0.04 6.85 6.59 2r9pA1 THR 21 H 0.10 0.10 0.12 -0.55 8.28 8.06 2r9pA1 THR 21 HA -0.05 0.17 0.57 -0.75 4.39 4.32 2r9pA1 THR 21 HB 0.10 -0.06 0.09 -0.04 4.32 4.41 2r9pA1 THR 21 HG23 0.14 0.06 -0.09 -0.04 1.22 1.30 2r9pA1 CYS 22 H -0.09 0.71 0.38 -0.55 8.50 8.95 2r9pA1 CYS 22 HA 0.04 -0.03 0.37 -0.75 4.58 4.21 2r9pA1 CYS 22 HB2 -0.01 0.04 -0.06 -0.04 2.97 2.89 2r9pA1 CYS 22 HB3 -0.03 -0.01 -0.09 -0.04 2.97 2.80 2r9pA1 GLU 23 H 0.09 0.08 0.10 -0.55 8.60 8.32 2r9pA1 GLU 23 HA 0.00 0.10 0.61 -0.75 4.29 4.25 2r9pA1 GLU 23 HB2 0.02 -0.01 0.13 -0.04 2.09 2.19 2r9pA1 GLU 23 HB3 -0.01 -0.07 0.08 -0.04 1.99 1.95 2r9pA1 GLU 23 HG2 0.02 0.03 0.05 -0.04 2.34 2.40 2r9pA1 GLU 23 HG3 0.06 0.04 0.05 -0.04 2.34 2.46 2r9pA1 GLU 24 H -0.16 0.16 0.16 -0.55 8.60 8.21 2r9pA1 GLU 24 HA -0.40 0.12 0.31 -0.75 4.29 3.57 2r9pA1 GLU 24 HB2 -0.52 0.03 0.14 -0.04 2.09 1.70 2r9pA1 GLU 24 HB3 -0.19 -0.02 0.10 -0.04 1.99 1.85 2r9pA1 GLU 24 HG2 -0.13 0.05 -0.04 -0.04 2.34 2.18 2r9pA1 GLU 24 HG3 -0.41 -0.03 0.08 -0.04 2.34 1.94 2r9pA1 ASN 25 H -0.06 -0.04 -0.26 -0.55 8.53 7.62 2r9pA1 ASN 25 HA -0.03 0.18 0.40 -0.75 4.76 4.56 2r9pA1 ASN 25 HB2 -0.02 -0.04 -0.00 -0.04 2.88 2.78 2r9pA1 ASN 25 HB3 -0.01 0.06 0.02 -0.04 2.79 2.83 2r9pA1 ASN 25 HD21 -0.04 0.05 -0.02 -0.04 7.03 6.98 2r9pA1 ASN 25 HD22 -0.06 -0.16 0.05 -0.04 7.74 7.53 2r9pA1 SER 26 H -0.03 0.44 -0.37 -0.55 8.46 7.96 2r9pA1 SER 26 HA 0.00 0.23 -0.01 -0.75 4.49 3.96 2r9pA1 SER 26 HB2 0.01 0.03 -0.01 -0.04 3.95 3.93 2r9pA1 SER 26 HB3 0.03 0.01 0.05 -0.04 3.93 3.99 2r9pA1 LEU 27 H -0.10 0.20 -0.12 -0.55 8.37 7.81 2r9pA1 LEU 27 HA -0.38 0.00 0.92 -0.75 4.35 4.13 2r9pA1 LEU 27 HB2 -0.28 0.00 0.13 -0.04 1.64 1.45 2r9pA1 LEU 27 HB3 -0.72 0.00 0.15 -0.04 1.64 1.03 2r9pA1 LEU 27 HG -0.19 0.00 -0.08 -0.04 1.64 1.34 2r9pA1 LEU 27 HD13 0.06 0.09 -0.17 -0.04 0.93 0.86 2r9pA1 LEU 27 HD23 -0.07 -0.04 -0.16 -0.04 0.89 0.58 2r9pA1 PRO 28 HA -0.05 0.31 0.28 -0.51 4.44 4.46 2r9pA1 PRO 28 HB2 0.04 -0.15 -0.34 -0.04 2.28 1.79 2r9pA1 PRO 28 HB3 0.01 0.23 -0.21 -0.04 2.02 2.01 2r9pA1 PRO 28 HG2 0.15 0.03 -0.15 -0.04 2.03 2.02 2r9pA1 PRO 28 HG3 0.07 0.07 -0.08 -0.04 2.03 2.05 2r9pA1 PRO 28 HD2 0.02 0.19 -0.15 -0.04 3.68 3.70 2r9pA1 PRO 28 HD3 -0.01 0.25 -0.17 -0.04 3.65 3.67 2r9pA1 TYR 29 H -0.40 -0.03 -0.57 -0.55 8.29 6.74 2r9pA1 TYR 29 HA 0.03 0.34 0.67 -0.75 4.56 4.84 2r9pA1 TYR 29 HB2 0.03 -0.07 0.13 -0.04 3.06 3.11 2r9pA1 TYR 29 HB3 0.03 0.09 -0.25 -0.04 2.98 2.80 2r9pA1 TYR 29 HD2 0.02 0.04 -0.17 -0.04 7.15 6.99 2r9pA1 TYR 29 HE2 -0.01 0.05 -0.01 -0.04 6.85 6.84 2r9pA1 GLN 30 H -0.38 0.48 -0.13 -0.55 8.47 7.89 2r9pA1 GLN 30 HA 0.03 0.14 0.73 -0.75 4.36 4.52 2r9pA1 GLN 30 HB2 -0.32 -0.11 0.13 -0.04 2.15 1.81 2r9pA1 GLN 30 HB3 -0.22 0.13 0.22 -0.04 2.02 2.11 2r9pA1 GLN 30 HG2 -0.52 -0.07 -0.06 -0.04 2.40 1.70 2r9pA1 GLN 30 HG3 0.13 0.06 -0.34 -0.04 2.39 2.20 2r9pA1 GLN 30 HE21 0.03 -0.06 0.18 -0.04 6.97 7.08 2r9pA1 GLN 30 HE22 0.24 0.35 0.18 -0.04 7.69 8.42 2r9pA1 VAL 31 H 0.11 0.49 0.34 -0.55 8.24 8.63 2r9pA1 VAL 31 HA 0.12 0.20 1.00 -0.75 4.13 4.69 2r9pA1 VAL 31 HB 0.01 0.12 0.07 -0.04 2.12 2.29 2r9pA1 VAL 31 HG13 0.05 0.01 -0.20 -0.04 0.97 0.78 2r9pA1 VAL 31 HG23 0.04 -0.03 -0.35 -0.04 0.95 0.57 2r9pA1 SER 32 H -0.01 0.56 0.33 -0.55 8.46 8.79 2r9pA1 SER 32 HA 0.04 0.21 0.79 -0.75 4.49 4.78 2r9pA1 SER 32 HB2 -0.05 0.07 0.17 -0.04 3.95 4.10 2r9pA1 SER 32 HB3 -0.20 -0.00 0.08 -0.04 3.93 3.76 2r9pA1 LEU 33 H -0.24 0.57 0.17 -0.55 8.37 8.32 2r9pA1 LEU 33 HA -0.17 0.20 0.91 -0.75 4.35 4.53 2r9pA1 LEU 33 HB2 -1.08 -0.07 0.02 -0.04 1.64 0.47 2r9pA1 LEU 33 HB3 -0.24 0.01 -0.03 -0.04 1.64 1.34 2r9pA1 LEU 33 HG -0.24 0.07 -0.36 -0.04 1.64 1.07 2r9pA1 LEU 33 HD13 -0.13 0.00 -0.14 -0.04 0.93 0.63 2r9pA1 LEU 33 HD23 -0.08 -0.04 -0.57 -0.04 0.89 0.16 2r9pA1 ASN 34 H -0.05 0.45 0.29 -0.55 8.53 8.68 2r9pA1 ASN 34 HA 0.03 0.27 1.05 -0.75 4.76 5.35 2r9pA1 ASN 34 HB2 -0.11 0.04 -0.01 -0.04 2.88 2.76 2r9pA1 ASN 34 HB3 -0.15 0.04 -0.21 -0.04 2.79 2.42 2r9pA1 ASN 34 HD21 -0.36 -0.06 -0.28 -0.04 7.03 6.29 2r9pA1 ASN 34 HD22 -0.21 0.28 -0.21 -0.04 7.74 7.56 2r9pA1 SER 37 H 0.15 0.37 0.09 -0.55 8.46 8.52 2r9pA1 SER 37 HA 0.00 0.16 0.61 -0.75 4.49 4.51 2r9pA1 SER 37 HB2 -0.14 0.09 0.01 -0.04 3.95 3.88 2r9pA1 SER 37 HB3 -0.12 -0.15 0.23 -0.04 3.93 3.85 2r9pA1 GLY 38 H -0.05 0.13 0.15 -0.55 8.43 8.12 2r9pA1 GLY 38 HA2 -0.02 0.11 0.61 -0.51 4.01 4.19 2r9pA1 GLY 38 HA3 -0.03 0.01 0.32 -0.51 4.01 3.80 2r9pA1 SER 39 H 0.03 0.07 -0.05 -0.55 8.46 7.96 2r9pA1 SER 39 HA -0.00 0.19 0.57 -0.75 4.49 4.49 2r9pA1 SER 39 HB2 0.05 -0.00 0.11 -0.04 3.95 4.06 2r9pA1 SER 39 HB3 0.01 0.04 -0.23 -0.04 3.93 3.71 2r9pA1 HIS 40 H 0.20 0.14 0.10 -0.55 8.41 8.31 2r9pA1 HIS 40 HA -0.06 0.19 0.73 -0.75 4.63 4.74 2r9pA1 HIS 40 HB2 -0.09 -0.01 0.12 -0.04 3.26 3.24 2r9pA1 HIS 40 HB3 -0.13 0.08 0.02 -0.04 3.20 3.12 2r9pA1 HIS 40 HD2 -0.47 0.02 -0.02 -0.04 6.97 6.45 2r9pA1 HIS 40 HE1 -0.14 0.08 -0.02 -0.04 7.75 7.62 2r9pA1 PHE 41 H -0.20 0.46 0.42 -0.55 8.34 8.47 2r9pA1 PHE 41 HA 0.03 0.16 0.95 -0.75 4.62 5.01 2r9pA1 PHE 41 HB2 0.01 -0.03 0.05 -0.04 3.15 3.14 2r9pA1 PHE 41 HB3 -0.01 -0.07 -0.19 -0.04 3.06 2.75 2r9pA1 PHE 41 HD2 -0.02 -0.03 -0.11 -0.04 7.28 7.07 2r9pA1 PHE 41 HE2 -0.06 0.10 -0.28 -0.04 7.38 7.10 2r9pA1 PHE 41 HZ -0.08 0.02 -0.14 -0.04 7.32 7.07 2r9pA1 CYS 42 H -0.48 0.22 0.37 -0.55 8.50 8.07 2r9pA1 CYS 42 HA -0.04 0.13 0.68 -0.75 4.58 4.59 2r9pA1 CYS 42 HB2 -0.86 -0.09 -0.08 -0.04 2.97 1.90 2r9pA1 CYS 42 HB3 -0.21 0.19 0.08 -0.04 2.97 2.98 2r9pA1 GLY 43 H 0.02 0.65 0.17 -0.55 8.43 8.72 2r9pA1 GLY 43 HA2 0.10 0.16 0.90 -0.51 4.01 4.66 2r9pA1 GLY 43 HA3 0.11 0.01 0.47 -0.51 4.01 4.09 2r9pA1 GLY 44 H 0.10 0.48 0.32 -0.55 8.43 8.78 2r9pA1 GLY 44 HA2 0.05 0.41 0.60 -0.51 4.01 4.56 2r9pA1 GLY 44 HA3 0.04 -0.07 0.21 -0.51 4.01 3.69 2r9pA1 SER 45 H 0.09 0.63 0.39 -0.55 8.46 9.02 2r9pA1 SER 45 HA 0.19 0.33 1.05 -0.75 4.49 5.30 2r9pA1 SER 45 HB2 0.10 -0.06 0.13 -0.04 3.95 4.07 2r9pA1 SER 45 HB3 0.13 0.01 0.01 -0.04 3.93 4.04 2r9pA1 LEU 46 H 0.17 0.78 0.34 -0.55 8.37 9.11 2r9pA1 LEU 46 HA 0.10 0.08 0.78 -0.75 4.35 4.56 2r9pA1 LEU 46 HB2 0.08 0.01 0.07 -0.04 1.64 1.76 2r9pA1 LEU 46 HB3 0.12 0.10 0.21 -0.04 1.64 2.04 2r9pA1 LEU 46 HG 0.08 -0.03 -0.23 -0.04 1.64 1.42 2r9pA1 LEU 46 HD13 0.05 0.02 -0.12 -0.04 0.93 0.84 2r9pA1 LEU 46 HD23 0.06 -0.02 -0.32 -0.04 0.89 0.57 2r9pA1 ILE 47 H 0.12 0.56 0.49 -0.55 8.25 8.88 2r9pA1 ILE 47 HA 0.06 0.18 1.03 -0.75 4.18 4.69 2r9pA1 ILE 47 HB 0.04 -0.02 0.10 -0.04 1.89 1.96 2r9pA1 ILE 47 HG12 0.13 -0.04 -0.17 -0.04 1.49 1.38 2r9pA1 ILE 47 HG13 0.14 0.02 -0.21 -0.04 1.21 1.12 2r9pA1 ILE 47 HG23 0.06 0.03 -0.13 -0.04 0.93 0.85 2r9pA1 ILE 47 HD13 0.01 -0.01 -0.13 -0.04 0.88 0.71 2r9pA1 SER 48 H 0.14 0.49 0.33 -0.55 8.46 8.88 2r9pA1 SER 48 HA 0.07 0.13 0.17 -0.75 4.49 4.11 2r9pA1 SER 48 HB2 0.09 -0.01 0.22 -0.04 3.95 4.21 2r9pA1 SER 48 HB3 0.08 0.17 0.10 -0.04 3.93 4.23 2r9pA1 GLU 49 H 0.08 0.19 0.13 -0.55 8.60 8.45 2r9pA1 GLU 49 HA 0.05 0.11 0.24 -0.75 4.29 3.94 2r9pA1 GLU 49 HB2 0.05 -0.02 0.16 -0.04 2.09 2.24 2r9pA1 GLU 49 HB3 0.03 0.06 0.10 -0.04 1.99 2.14 2r9pA1 GLU 49 HG2 0.03 0.15 0.03 -0.04 2.34 2.51 2r9pA1 GLU 49 HG3 0.04 -0.08 -0.01 -0.04 2.34 2.26 2r9pA1 GLN 50 H 0.16 -0.05 -0.42 -0.55 8.47 7.62 2r9pA1 GLN 50 HA -0.07 0.21 0.64 -0.75 4.36 4.39 2r9pA1 GLN 50 HB2 0.07 -0.09 -0.04 -0.04 2.15 2.05 2r9pA1 GLN 50 HB3 0.12 0.04 -0.03 -0.04 2.02 2.11 2r9pA1 GLN 50 HG2 -0.28 0.05 -0.00 -0.04 2.40 2.12 2r9pA1 GLN 50 HG3 -0.14 0.07 -0.12 -0.04 2.39 2.16 2r9pA1 GLN 50 HE21 -0.01 -0.04 -0.05 -0.04 6.97 6.83 2r9pA1 GLN 50 HE22 -0.07 0.15 -0.18 -0.04 7.69 7.55 2r9pA1 TRP 51 H 0.23 0.12 -0.07 -0.55 7.97 7.70 2r9pA1 TRP 51 HA -0.01 0.43 1.21 -0.75 4.62 5.50 2r9pA1 TRP 51 HB2 -0.02 -0.12 -0.01 -0.04 3.23 3.03 2r9pA1 TRP 51 HB3 -0.03 0.05 -0.08 -0.04 3.23 3.14 2r9pA1 TRP 51 HD1 -0.02 -0.20 -0.13 -0.04 7.22 6.82 2r9pA1 TRP 51 HE1 -0.04 0.07 -0.05 -0.04 10.20 10.15 2r9pA1 TRP 51 HE3 -0.05 -0.01 -0.27 -0.04 7.59 7.21 2r9pA1 TRP 51 HZ2 -0.05 0.28 0.00 -0.04 7.44 7.63 2r9pA1 TRP 51 HZ3 -0.08 -0.05 -0.29 -0.04 7.13 6.67 2r9pA1 TRP 51 HH2 -0.07 0.03 -0.12 -0.04 7.19 6.99 2r9pA1 VAL 52 H 0.22 0.63 0.41 -0.55 8.24 8.94 2r9pA1 VAL 52 HA 0.12 0.22 0.97 -0.75 4.13 4.69 2r9pA1 VAL 52 HB 0.04 -0.01 0.06 -0.04 2.12 2.18 2r9pA1 VAL 52 HG13 0.05 -0.02 -0.30 -0.04 0.97 0.66 2r9pA1 VAL 52 HG23 0.04 -0.01 -0.27 -0.04 0.95 0.67 2r9pA1 VAL 53 H 0.11 0.63 0.41 -0.55 8.24 8.84 2r9pA1 VAL 53 HA 0.14 0.23 1.11 -0.75 4.13 4.86 2r9pA1 VAL 53 HB 0.10 -0.02 0.18 -0.04 2.12 2.34 2r9pA1 VAL 53 HG13 0.11 0.01 -0.00 -0.04 0.97 1.06 2r9pA1 VAL 53 HG23 0.11 -0.01 -0.01 -0.04 0.95 0.99 2r9pA1 SER 54 H 0.10 0.60 0.28 -0.55 8.46 8.89 2r9pA1 SER 54 HA 0.04 0.42 0.74 -0.75 4.49 4.94 2r9pA1 SER 54 HB2 0.02 -0.01 -0.16 -0.04 3.95 3.77 2r9pA1 SER 54 HB3 0.03 -0.03 -0.09 -0.04 3.93 3.79 2r9pA1 ALA 55 H -0.07 0.21 0.18 -0.55 8.40 8.18 2r9pA1 ALA 55 HA -0.07 0.25 0.65 -0.75 4.34 4.42 2r9pA1 ALA 55 HB3 -0.22 0.02 0.06 -0.04 1.41 1.23 2r9pA1 ALA 56 H -0.22 0.10 -0.23 -0.55 8.40 7.51 2r9pA1 ALA 56 HA -0.13 0.14 0.28 -0.75 4.34 3.88 2r9pA1 ALA 56 HB3 -0.73 0.08 0.09 -0.04 1.41 0.81 2r9pA1 HIS 57 H -0.18 0.05 -0.19 -0.55 8.41 7.55 2r9pA1 HIS 57 HA 0.02 0.15 0.53 -0.75 4.63 4.58 2r9pA1 HIS 57 HB2 0.11 0.06 0.11 -0.04 3.26 3.50 2r9pA1 HIS 57 HB3 0.14 -0.03 0.04 -0.04 3.20 3.31 2r9pA1 HIS 57 HD2 0.10 0.03 -0.19 -0.04 6.97 6.86 2r9pA1 HIS 57 HE1 0.08 0.14 0.16 -0.04 7.75 8.09 2r9pA1 CYS 58 H -0.21 0.20 -0.72 -0.55 8.50 7.23 2r9pA1 CYS 58 HA 0.20 0.17 0.60 -0.75 4.58 4.80 2r9pA1 CYS 58 HB2 -0.05 0.15 -0.01 -0.04 2.97 3.02 2r9pA1 CYS 58 HB3 0.10 -0.02 0.02 -0.04 2.97 3.03 2r9pA1 TYR 59 H 0.15 0.32 -0.50 -0.55 8.29 7.71 2r9pA1 TYR 59 HA 0.06 0.00 0.34 -0.75 4.56 4.21 2r9pA1 TYR 59 HB2 -0.01 -0.02 0.05 -0.04 3.06 3.04 2r9pA1 TYR 59 HB3 0.01 0.01 0.05 -0.04 2.98 3.01 2r9pA1 TYR 59 HD2 0.03 -0.06 -0.28 -0.04 7.15 6.80 2r9pA1 TYR 59 HE2 0.03 0.06 -0.12 -0.04 6.85 6.77 2r9pA1 LYS 60 H -0.55 0.33 0.17 -0.55 8.42 7.81 2r9pA1 LYS 60 HA -0.24 0.09 0.40 -0.75 4.32 3.82 2r9pA1 LYS 60 HB2 -0.23 0.07 -0.10 -0.04 1.87 1.56 2r9pA1 LYS 60 HB3 -0.25 -0.12 0.06 -0.04 1.79 1.45 2r9pA1 LYS 60 HG2 -0.30 0.04 0.08 -0.04 1.46 1.24 2r9pA1 LYS 60 HG3 -0.54 0.12 -0.35 -0.04 1.46 0.65 2r9pA1 LYS 60 HD2 -1.25 -0.01 -0.08 -0.04 1.69 0.31 2r9pA1 LYS 60 HD3 -0.41 -0.06 0.02 -0.04 1.68 1.20 2r9pA1 LYS 60 HE2 -0.35 0.03 -0.01 -0.04 2.99 2.61 2r9pA1 LYS 60 HE3 -0.90 0.04 -0.07 -0.04 2.99 2.03 2r9pA1 THR 61 H -0.16 0.13 0.08 -0.55 8.28 7.77 2r9pA1 THR 61 HA -0.13 0.11 0.45 -0.75 4.39 4.06 2r9pA1 THR 61 HB -0.03 -0.04 0.12 -0.04 4.32 4.33 2r9pA1 THR 61 HG23 -0.00 0.01 -0.08 -0.04 1.22 1.11 2r9pA1 ARG 62 H -0.13 0.11 -0.12 -0.55 8.46 7.77 2r9pA1 ARG 62 HA -0.06 0.22 0.75 -0.75 4.34 4.49 2r9pA1 ARG 62 HB2 -0.05 -0.05 -0.06 -0.04 1.90 1.69 2r9pA1 ARG 62 HB3 -0.06 -0.04 0.02 -0.04 1.80 1.69 2r9pA1 ARG 62 HG2 -0.03 -0.04 -0.07 -0.04 1.67 1.49 2r9pA1 ARG 62 HG3 -0.04 0.05 -0.04 -0.04 1.67 1.60 2r9pA1 ARG 62 HD2 -0.03 -0.03 -0.00 -0.04 3.22 3.12 2r9pA1 ARG 62 HD3 -0.03 0.12 0.08 -0.04 3.22 3.35 2r9pA1 ILE 63 H -0.05 0.28 0.13 -0.55 8.25 8.06 2r9pA1 ILE 63 HA 0.05 0.33 0.82 -0.75 4.18 4.62 2r9pA1 ILE 63 HB -0.02 -0.05 0.00 -0.04 1.89 1.78 2r9pA1 ILE 63 HG12 0.26 0.05 -0.13 -0.04 1.49 1.63 2r9pA1 ILE 63 HG13 -0.06 -0.09 -0.74 -0.04 1.21 0.28 2r9pA1 ILE 63 HG23 0.03 -0.03 -0.22 -0.04 0.93 0.66 2r9pA1 ILE 63 HD13 0.03 -0.02 -0.10 -0.04 0.88 0.76 2r9pA1 GLN 64 H 0.01 0.68 0.27 -0.55 8.47 8.88 2r9pA1 GLN 64 HA -0.02 0.05 0.77 -0.75 4.36 4.40 2r9pA1 GLN 64 HB2 -0.00 -0.01 -0.03 -0.04 2.15 2.06 2r9pA1 GLN 64 HB3 -0.01 0.00 0.01 -0.04 2.02 1.99 2r9pA1 GLN 64 HG2 0.04 0.06 -0.37 -0.04 2.40 2.08 2r9pA1 GLN 64 HG3 0.02 -0.07 -0.40 -0.04 2.39 1.91 2r9pA1 GLN 64 HE21 0.02 0.00 -0.10 -0.04 6.97 6.85 2r9pA1 GLN 64 HE22 0.03 -0.04 -0.18 -0.04 7.69 7.46 2r9pA1 VAL 65 H -0.04 0.68 0.19 -0.55 8.24 8.52 2r9pA1 VAL 65 HA -0.09 0.30 0.97 -0.75 4.13 4.56 2r9pA1 VAL 65 HB -0.05 0.04 0.10 -0.04 2.12 2.17 2r9pA1 VAL 65 HG13 -0.04 -0.01 -0.19 -0.04 0.97 0.69 2r9pA1 VAL 65 HG23 -0.05 -0.02 -0.15 -0.04 0.95 0.69 2r9pA1 ARG 66 H -0.14 0.60 0.33 -0.55 8.46 8.69 2r9pA1 ARG 66 HA -0.31 0.35 1.07 -0.75 4.34 4.69 2r9pA1 ARG 66 HB2 -0.24 -0.07 0.08 -0.04 1.90 1.63 2r9pA1 ARG 66 HB3 -0.45 0.01 0.04 -0.04 1.80 1.36 2r9pA1 ARG 66 HG2 -0.25 0.01 -0.08 -0.04 1.67 1.31 2r9pA1 ARG 66 HG3 -0.18 0.02 -0.23 -0.04 1.67 1.24 2r9pA1 ARG 66 HD2 -0.26 -0.02 -0.09 -0.04 3.22 2.80 2r9pA1 ARG 66 HD3 -0.11 -0.00 -0.08 -0.04 3.22 2.99 2r9pA1 LEU 67 H -0.27 0.68 0.36 -0.55 8.37 8.60 2r9pA1 LEU 67 HA -0.03 0.21 0.87 -0.75 4.35 4.63 2r9pA1 LEU 67 HB2 -0.07 -0.07 0.06 -0.04 1.64 1.52 2r9pA1 LEU 67 HB3 -0.02 0.08 0.06 -0.04 1.64 1.71 2r9pA1 LEU 67 HG -0.04 0.05 -0.36 -0.04 1.64 1.25 2r9pA1 LEU 67 HD13 -0.06 0.01 -0.24 -0.04 0.93 0.60 2r9pA1 LEU 67 HD23 -0.00 0.01 -0.10 -0.04 0.89 0.76 2r9pA1 GLY 69 H 0.01 0.38 0.19 -0.55 8.43 8.47 2r9pA1 GLY 69 HA2 0.02 0.30 0.27 -0.51 4.01 4.09 2r9pA1 GLY 69 HA3 -0.01 0.07 0.21 -0.51 4.01 3.77 2r9pA1 GLU 70 H 0.05 0.10 -0.32 -0.55 8.60 7.88 2r9pA1 GLU 70 HA 0.05 -0.01 0.37 -0.75 4.29 3.94 2r9pA1 GLU 70 HB2 0.07 0.05 -0.15 -0.04 2.09 2.02 2r9pA1 GLU 70 HB3 -0.06 -0.01 -0.36 -0.04 1.99 1.52 2r9pA1 GLU 70 HG2 -0.15 0.02 -0.16 -0.04 2.34 2.00 2r9pA1 GLU 70 HG3 -0.17 -0.00 -0.29 -0.04 2.34 1.84 2r9pA1 HIS 71 H 0.21 0.06 0.09 -0.55 8.41 8.22 2r9pA1 HIS 71 HA 0.24 0.20 0.61 -0.75 4.63 4.92 2r9pA1 HIS 71 HB2 0.06 0.16 0.08 -0.04 3.26 3.53 2r9pA1 HIS 71 HB3 0.08 -0.09 0.20 -0.04 3.20 3.34 2r9pA1 HIS 71 HD2 -0.02 0.08 -0.09 -0.04 6.97 6.89 2r9pA1 HIS 71 HE1 0.04 -0.02 -0.04 -0.04 7.75 7.69 2r9pA1 ASN 72 H 0.22 0.15 0.18 -0.55 8.53 8.54 2r9pA1 ASN 72 HA 0.06 0.41 0.83 -0.75 4.76 5.31 2r9pA1 ASN 72 HB2 0.14 0.01 0.12 -0.04 2.88 3.11 2r9pA1 ASN 72 HB3 0.08 0.20 0.26 -0.04 2.79 3.29 2r9pA1 ASN 72 HD21 0.04 0.00 -0.03 -0.04 7.03 7.00 2r9pA1 ASN 72 HD22 0.08 0.04 -0.01 -0.04 7.74 7.81 2r9pA1 ILE 73 H -0.16 0.72 0.21 -0.55 8.25 8.47 2r9pA1 ILE 73 HA -0.25 0.07 0.45 -0.75 4.18 3.69 2r9pA1 ILE 73 HB -1.02 -0.02 0.05 -0.04 1.89 0.86 2r9pA1 ILE 73 HG12 -0.48 0.21 0.21 -0.04 1.49 1.39 2r9pA1 ILE 73 HG13 -0.38 -0.09 -0.06 -0.04 1.21 0.63 2r9pA1 ILE 73 HG23 -1.60 0.03 -0.09 -0.04 0.93 -0.78 2r9pA1 ILE 73 HD13 -0.81 0.01 -0.02 -0.04 0.88 0.02 2r9pA1 LYS 74 H -0.07 0.01 -0.21 -0.55 8.42 7.59 2r9pA1 LYS 74 HA -0.02 0.23 0.82 -0.75 4.32 4.59 2r9pA1 LYS 74 HB2 -0.02 -0.06 0.03 -0.04 1.87 1.79 2r9pA1 LYS 74 HB3 -0.01 0.02 0.03 -0.04 1.79 1.79 2r9pA1 LYS 74 HG2 -0.04 0.07 -0.05 -0.04 1.46 1.39 2r9pA1 LYS 74 HG3 -0.05 -0.03 -0.03 -0.04 1.46 1.31 2r9pA1 LYS 74 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.63 2r9pA1 LYS 74 HD3 -0.01 0.02 0.00 -0.04 1.68 1.65 2r9pA1 LYS 74 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 2r9pA1 LYS 74 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.93 2r9pA1 VAL 75 H 0.01 0.11 -0.30 -0.55 8.24 7.51 2r9pA1 VAL 75 HA 0.03 0.19 0.84 -0.75 4.13 4.44 2r9pA1 VAL 75 HB 0.04 -0.09 0.10 -0.04 2.12 2.13 2r9pA1 VAL 75 HG13 0.04 0.01 -0.12 -0.04 0.97 0.85 2r9pA1 VAL 75 HG23 0.02 -0.00 -0.15 -0.04 0.95 0.78 2r9pA1 LEU 76 H 0.04 0.21 0.09 -0.55 8.37 8.17 2r9pA1 LEU 76 HA 0.06 0.02 0.49 -0.75 4.35 4.17 2r9pA1 LEU 76 HB2 0.05 0.04 0.12 -0.04 1.64 1.82 2r9pA1 LEU 76 HB3 0.09 -0.09 0.04 -0.04 1.64 1.64 2r9pA1 LEU 76 HG 0.06 0.08 -0.03 -0.04 1.64 1.71 2r9pA1 LEU 76 HD13 0.13 0.01 -0.03 -0.04 0.93 1.00 2r9pA1 LEU 76 HD23 0.10 0.01 -0.21 -0.04 0.89 0.75 2r9pA1 GLU 77 H 0.06 0.11 0.27 -0.55 8.60 8.48 2r9pA1 GLU 77 HA 0.04 0.22 0.75 -0.75 4.29 4.54 2r9pA1 GLU 77 HB2 0.04 -0.04 0.12 -0.04 2.09 2.17 2r9pA1 GLU 77 HB3 0.03 0.03 0.15 -0.04 1.99 2.16 2r9pA1 GLU 77 HG2 0.04 -0.01 0.05 -0.04 2.34 2.38 2r9pA1 GLU 77 HG3 0.06 0.09 -0.08 -0.04 2.34 2.36 2r9pA1 GLY 78 H 0.06 -0.02 -0.02 -0.55 8.43 7.90 2r9pA1 GLY 78 HA2 0.05 0.05 0.28 -0.51 4.01 3.88 2r9pA1 GLY 78 HA3 0.03 0.23 0.69 -0.51 4.01 4.45 2r9pA1 ASN 79 H 0.04 -0.02 -0.09 -0.55 8.53 7.91 2r9pA1 ASN 79 HA 0.03 0.15 0.50 -0.75 4.76 4.68 2r9pA1 ASN 79 HB2 0.03 0.13 0.06 -0.04 2.88 3.06 2r9pA1 ASN 79 HB3 0.02 -0.03 0.08 -0.04 2.79 2.82 2r9pA1 ASN 79 HD21 0.01 0.01 -0.05 -0.04 7.03 6.97 2r9pA1 ASN 79 HD22 0.03 0.04 -0.01 -0.04 7.74 7.76 2r9pA1 GLU 80 H 0.06 -0.12 -0.28 -0.55 8.60 7.71 2r9pA1 GLU 80 HA -0.08 0.29 0.16 -0.75 4.29 3.91 2r9pA1 GLU 80 HB2 0.09 -0.07 -0.03 -0.04 2.09 2.04 2r9pA1 GLU 80 HB3 -0.43 0.09 -0.04 -0.04 1.99 1.57 2r9pA1 GLU 80 HG2 -0.04 0.04 -0.12 -0.04 2.34 2.18 2r9pA1 GLU 80 HG3 -0.04 0.17 -0.38 -0.04 2.34 2.05 2r9pA1 GLN 81 H -0.22 0.56 0.30 -0.55 8.47 8.56 2r9pA1 GLN 81 HA 0.10 0.17 0.87 -0.75 4.36 4.75 2r9pA1 GLN 81 HB2 -0.06 -0.06 0.07 -0.04 2.15 2.05 2r9pA1 GLN 81 HB3 -0.00 0.00 -0.02 -0.04 2.02 1.95 2r9pA1 GLN 81 HG2 0.03 0.03 -0.02 -0.04 2.40 2.40 2r9pA1 GLN 81 HG3 -0.00 0.11 -0.30 -0.04 2.39 2.15 2r9pA1 GLN 81 HE21 0.01 0.41 0.10 -0.04 6.97 7.45 2r9pA1 GLN 81 HE22 0.01 0.06 -0.06 -0.04 7.69 7.65 2r9pA1 PHE 82 H 0.28 0.24 0.08 -0.55 8.34 8.38 2r9pA1 PHE 82 HA -0.04 0.26 0.93 -0.75 4.62 5.02 2r9pA1 PHE 82 HB2 -0.03 -0.02 0.15 -0.04 3.15 3.21 2r9pA1 PHE 82 HB3 -0.04 0.02 -0.02 -0.04 3.06 2.98 2r9pA1 PHE 82 HD2 -0.04 0.01 -0.13 -0.04 7.28 7.08 2r9pA1 PHE 82 HE2 -0.03 0.04 -0.16 -0.04 7.38 7.19 2r9pA1 PHE 82 HZ -0.02 -0.04 -0.11 -0.04 7.32 7.11 2r9pA1 ILE 83 H -0.01 0.92 0.26 -0.55 8.25 8.87 2r9pA1 ILE 83 HA 0.02 0.15 1.10 -0.75 4.18 4.70 2r9pA1 ILE 83 HB -0.03 0.01 0.03 -0.04 1.89 1.86 2r9pA1 ILE 83 HG12 0.01 0.06 -0.19 -0.04 1.49 1.32 2r9pA1 ILE 83 HG13 0.00 -0.19 -0.59 -0.04 1.21 0.39 2r9pA1 ILE 83 HG23 -0.04 0.09 -0.01 -0.04 0.93 0.93 2r9pA1 ILE 83 HD13 -0.02 0.03 -0.17 -0.04 0.88 0.69 2r9pA1 ASN 84 H -0.02 0.13 0.21 -0.55 8.53 8.30 2r9pA1 ASN 84 HA -0.03 0.06 0.61 -0.75 4.76 4.64 2r9pA1 ASN 84 HB2 -0.03 -0.06 0.14 -0.04 2.88 2.89 2r9pA1 ASN 84 HB3 -0.03 0.19 0.07 -0.04 2.79 2.98 2r9pA1 ASN 84 HD21 -0.01 -0.00 -0.00 -0.04 7.03 6.97 2r9pA1 ASN 84 HD22 -0.02 0.00 0.04 -0.04 7.74 7.72 2r9pA1 ALA 85 H -0.05 0.59 0.38 -0.55 8.40 8.78 2r9pA1 ALA 85 HA -0.10 0.13 0.77 -0.75 4.34 4.38 2r9pA1 ALA 85 HB3 -0.06 -0.01 0.04 -0.04 1.41 1.35 2r9pA1 ALA 86 H -0.15 0.63 0.32 -0.55 8.40 8.66 2r9pA1 ALA 86 HA -0.06 0.14 0.79 -0.75 4.34 4.45 2r9pA1 ALA 86 HB3 -0.10 0.01 -0.06 -0.04 1.41 1.22 2r9pA1 LYS 87 H -0.16 0.26 0.27 -0.55 8.42 8.23 2r9pA1 LYS 87 HA -0.01 0.14 0.51 -0.75 4.32 4.21 2r9pA1 LYS 87 HB2 -0.23 -0.06 0.11 -0.04 1.87 1.65 2r9pA1 LYS 87 HB3 0.02 -0.01 -0.02 -0.04 1.79 1.73 2r9pA1 LYS 87 HG2 0.04 -0.01 0.02 -0.04 1.46 1.47 2r9pA1 LYS 87 HG3 -0.01 0.17 0.16 -0.04 1.46 1.73 2r9pA1 LYS 87 HD2 -0.12 -0.06 -0.22 -0.04 1.69 1.25 2r9pA1 LYS 87 HD3 -0.05 0.05 -0.03 -0.04 1.68 1.61 2r9pA1 LYS 87 HE2 -0.00 0.04 -0.04 -0.04 2.99 2.94 2r9pA1 LYS 87 HE3 0.03 -0.02 -0.01 -0.04 2.99 2.95 2r9pA1 ILE 88 H 0.09 0.26 0.04 -0.55 8.25 8.09 2r9pA1 ILE 88 HA 0.10 0.21 0.98 -0.75 4.18 4.71 2r9pA1 ILE 88 HB 0.09 0.02 0.09 -0.04 1.89 2.05 2r9pA1 ILE 88 HG12 -0.03 0.01 -0.14 -0.04 1.49 1.30 2r9pA1 ILE 88 HG13 -0.02 -0.14 -0.69 -0.04 1.21 0.31 2r9pA1 ILE 88 HG23 0.05 0.00 -0.13 -0.04 0.93 0.81 2r9pA1 ILE 88 HD13 -0.11 0.03 -0.16 -0.04 0.88 0.60 2r9pA1 ILE 89 H 0.22 0.73 0.22 -0.55 8.25 8.86 2r9pA1 ILE 89 HA 0.20 0.14 0.74 -0.75 4.18 4.51 2r9pA1 ILE 89 HB 0.26 -0.01 0.10 -0.04 1.89 2.20 2r9pA1 ILE 89 HG12 0.16 0.06 -0.15 -0.04 1.49 1.52 2r9pA1 ILE 89 HG13 0.17 -0.20 -0.47 -0.04 1.21 0.66 2r9pA1 ILE 89 HG23 0.27 0.00 -0.16 -0.04 0.93 1.01 2r9pA1 ILE 89 HD13 0.27 0.02 -0.12 -0.04 0.88 1.00 2r9pA1 ARG 90 H 0.14 0.19 0.17 -0.55 8.46 8.40 2r9pA1 ARG 90 HA 0.16 0.04 0.63 -0.75 4.34 4.41 2r9pA1 ARG 90 HB2 -0.02 0.00 0.09 -0.04 1.90 1.93 2r9pA1 ARG 90 HB3 0.01 0.09 0.08 -0.04 1.80 1.93 2r9pA1 ARG 90 HG2 -0.06 -0.09 0.07 -0.04 1.67 1.56 2r9pA1 ARG 90 HG3 0.13 -0.04 -0.04 -0.04 1.67 1.68 2r9pA1 ARG 90 HD2 -0.07 -0.02 -0.01 -0.04 3.22 3.08 2r9pA1 ARG 90 HD3 -0.09 0.10 0.02 -0.04 3.22 3.21 2r9pA1 HIS 91 H 0.00 0.44 0.39 -0.55 8.41 8.71 2r9pA1 HIS 91 HA -0.57 0.12 0.54 -0.75 4.63 3.96 2r9pA1 HIS 91 HB2 -0.71 0.08 0.18 -0.04 3.26 2.78 2r9pA1 HIS 91 HB3 -0.27 0.04 0.22 -0.04 3.20 3.15 2r9pA1 HIS 91 HD2 -2.14 0.01 -0.03 -0.04 6.97 4.77 2r9pA1 HIS 91 HE1 -0.13 0.02 -0.04 -0.04 7.75 7.56 2r9pA1 PRO 92 HA -0.01 0.13 0.25 -0.51 4.44 4.30 2r9pA1 PRO 92 HB2 -0.07 0.01 -0.03 -0.04 2.28 2.15 2r9pA1 PRO 92 HB3 -0.02 0.05 0.11 -0.04 2.02 2.13 2r9pA1 PRO 92 HG2 -0.28 -0.00 0.03 -0.04 2.03 1.74 2r9pA1 PRO 92 HG3 -0.00 0.08 0.08 -0.04 2.03 2.15 2r9pA1 PRO 92 HD2 -2.17 0.02 0.15 -0.04 3.68 1.64 2r9pA1 PRO 92 HD3 -0.62 0.19 0.26 -0.04 3.65 3.44 2r9pA1 LYS 93 H 0.25 0.02 -0.54 -0.55 8.42 7.59 2r9pA1 LYS 93 HA 0.05 0.22 0.74 -0.75 4.32 4.58 2r9pA1 LYS 93 HB2 0.28 -0.04 -0.01 -0.04 1.87 2.06 2r9pA1 LYS 93 HB3 0.07 -0.04 0.10 -0.04 1.79 1.88 2r9pA1 LYS 93 HG2 0.03 0.08 -0.05 -0.04 1.46 1.49 2r9pA1 LYS 93 HG3 0.04 -0.02 -0.17 -0.04 1.46 1.27 2r9pA1 LYS 93 HD2 0.09 -0.03 -0.02 -0.04 1.69 1.68 2r9pA1 LYS 93 HD3 0.03 -0.02 -0.01 -0.04 1.68 1.65 2r9pA1 LYS 93 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 2r9pA1 LYS 93 HE3 0.02 0.04 -0.04 -0.04 2.99 2.96 2r9pA1 TYR 94 H 0.19 0.49 -0.13 -0.55 8.29 8.29 2r9pA1 TYR 94 HA -0.02 0.28 0.47 -0.75 4.56 4.53 2r9pA1 TYR 94 HB2 -0.01 0.05 0.20 -0.04 3.06 3.26 2r9pA1 TYR 94 HB3 -0.01 0.06 0.12 -0.04 2.98 3.11 2r9pA1 TYR 94 HD2 -0.01 0.09 -0.32 -0.04 7.15 6.86 2r9pA1 TYR 94 HE2 0.04 0.02 -0.18 -0.04 6.85 6.68 2r9pA1 ASN 95 H -0.30 0.48 0.18 -0.55 8.53 8.34 2r9pA1 ASN 95 HA -0.28 0.16 0.76 -0.75 4.76 4.65 2r9pA1 ASN 95 HB2 -0.13 0.19 0.07 -0.04 2.88 2.97 2r9pA1 ASN 95 HB3 -0.19 -0.26 0.26 -0.04 2.79 2.56 2r9pA1 ASN 95 HD21 -0.09 0.05 0.02 -0.04 7.03 6.97 2r9pA1 ASN 95 HD22 -0.08 0.08 0.02 -0.04 7.74 7.73 2r9pA1 ARG 96 H -0.36 0.28 0.08 -0.55 8.46 7.91 2r9pA1 ARG 96 HA -0.45 0.10 0.33 -0.75 4.34 3.56 2r9pA1 ARG 96 HB2 -0.03 0.06 0.05 -0.04 1.90 1.94 2r9pA1 ARG 96 HB3 -0.14 0.00 0.11 -0.04 1.80 1.73 2r9pA1 ARG 96 HG2 -0.09 -0.03 -0.23 -0.04 1.67 1.28 2r9pA1 ARG 96 HG3 -0.05 0.03 -0.10 -0.04 1.67 1.50 2r9pA1 ARG 96 HD2 -0.03 -0.01 -0.02 -0.04 3.22 3.12 2r9pA1 ARG 96 HD3 -0.02 0.01 -0.04 -0.04 3.22 3.13 2r9pA1 ASP 97 H -0.20 -0.05 -0.29 -0.55 8.40 7.31 2r9pA1 ASP 97 HA -0.15 0.31 0.99 -0.75 4.63 5.03 2r9pA1 ASP 97 HB2 -0.12 -0.06 0.04 -0.04 2.71 2.53 2r9pA1 ASP 97 HB3 -0.11 0.06 -0.02 -0.04 2.70 2.59 2r9pA1 THR 98 H -0.20 -0.06 -0.01 -0.55 8.28 7.46 2r9pA1 THR 98 HA -0.22 0.29 0.83 -0.75 4.39 4.53 2r9pA1 THR 98 HB -0.11 0.09 0.10 -0.04 4.32 4.36 2r9pA1 THR 98 HG23 -0.09 0.01 -0.02 -0.04 1.22 1.07 2r9pA1 LEU 99 H -0.25 0.38 0.05 -0.55 8.37 8.01 2r9pA1 LEU 99 HA -0.03 0.08 0.21 -0.75 4.35 3.85 2r9pA1 LEU 99 HB2 -0.39 0.22 0.18 -0.04 1.64 1.60 2r9pA1 LEU 99 HB3 -0.00 -0.11 0.07 -0.04 1.64 1.56 2r9pA1 LEU 99 HG -0.44 -0.02 -0.95 -0.04 1.64 0.19 2r9pA1 LEU 99 HD13 -0.80 0.00 -0.14 -0.04 0.93 -0.05 2r9pA1 LEU 99 HD23 -0.09 0.02 -0.13 -0.04 0.89 0.64 2r9pA1 ASP 100 H -0.10 -0.03 -0.18 -0.55 8.40 7.55 2r9pA1 ASP 100 HA 0.06 -0.01 0.39 -0.75 4.63 4.32 2r9pA1 ASP 100 HB2 -0.03 0.03 0.06 -0.04 2.71 2.73 2r9pA1 ASP 100 HB3 -0.04 0.05 0.09 -0.04 2.70 2.76 2r9pA1 ASN 101 H 0.08 0.05 0.15 -0.55 8.53 8.27 2r9pA1 ASN 101 HA -0.02 0.03 0.28 -0.75 4.76 4.29 2r9pA1 ASN 101 HB2 0.00 0.21 -0.33 -0.04 2.88 2.72 2r9pA1 ASN 101 HB3 -0.49 -0.05 0.05 -0.04 2.79 2.27 2r9pA1 ASN 101 HD21 0.00 -0.03 -0.08 -0.04 7.03 6.89 2r9pA1 ASN 101 HD22 0.01 0.53 -0.23 -0.04 7.74 8.01 2r9pA1 ASP 102 H 0.11 0.18 -0.11 -0.55 8.40 8.03 2r9pA1 ASP 102 HA 0.01 0.05 0.58 -0.75 4.63 4.51 2r9pA1 ASP 102 HB2 0.31 0.26 0.03 -0.04 2.71 3.27 2r9pA1 ASP 102 HB3 0.18 0.01 0.21 -0.04 2.70 3.05 2r9pA1 ILE 103 H -0.19 0.53 0.36 -0.55 8.25 8.40 2r9pA1 ILE 103 HA -0.07 0.35 0.89 -0.75 4.18 4.60 2r9pA1 ILE 103 HB -0.36 0.02 -0.30 -0.04 1.89 1.21 2r9pA1 ILE 103 HG12 0.16 -0.02 -0.12 -0.04 1.49 1.48 2r9pA1 ILE 103 HG13 0.03 0.19 0.17 -0.04 1.21 1.56 2r9pA1 ILE 103 HG23 -0.94 -0.00 -0.17 -0.04 0.93 -0.22 2r9pA1 ILE 103 HD13 -0.05 -0.01 -0.10 -0.04 0.88 0.68 2r9pA1 MET 104 H 0.09 0.61 0.20 -0.55 8.47 8.82 2r9pA1 MET 104 HA 0.30 0.22 0.76 -0.75 4.52 5.05 2r9pA1 MET 104 HB2 0.03 -0.10 -0.66 -0.04 2.15 1.38 2r9pA1 MET 104 HB3 0.07 -0.04 -0.60 -0.04 2.03 1.42 2r9pA1 MET 104 HG2 0.16 0.04 -0.48 -0.04 2.63 2.32 2r9pA1 MET 104 HG3 0.21 -0.01 -0.50 -0.04 2.56 2.23 2r9pA1 MET 104 HE3 0.06 0.05 -0.39 -0.04 2.10 1.78 2r9pA1 LEU 105 H 0.35 0.65 0.24 -0.55 8.37 9.05 2r9pA1 LEU 105 HA 0.23 0.29 1.11 -0.75 4.35 5.23 2r9pA1 LEU 105 HB2 0.13 0.03 0.09 -0.04 1.64 1.85 2r9pA1 LEU 105 HB3 0.47 0.03 -0.07 -0.04 1.64 2.03 2r9pA1 LEU 105 HG 0.12 -0.08 -0.25 -0.04 1.64 1.39 2r9pA1 LEU 105 HD13 -0.83 -0.01 -0.09 -0.04 0.93 -0.03 2r9pA1 LEU 105 HD23 0.11 0.03 -0.04 -0.04 0.89 0.95 2r9pA1 ILE 106 H 0.21 0.68 0.33 -0.55 8.25 8.93 2r9pA1 ILE 106 HA 0.02 0.32 1.00 -0.75 4.18 4.76 2r9pA1 ILE 106 HB 0.02 -0.05 0.08 -0.04 1.89 1.90 2r9pA1 ILE 106 HG12 0.02 0.05 0.02 -0.04 1.49 1.55 2r9pA1 ILE 106 HG13 0.08 -0.10 -0.46 -0.04 1.21 0.69 2r9pA1 ILE 106 HG23 -0.09 0.00 -0.20 -0.04 0.93 0.60 2r9pA1 ILE 106 HD13 0.00 -0.00 -0.17 -0.04 0.88 0.66 2r9pA1 LYS 107 H -0.45 0.33 0.21 -0.55 8.42 7.95 2r9pA1 LYS 107 HA -1.25 0.26 1.09 -0.75 4.32 3.67 2r9pA1 LYS 107 HB2 -2.53 -0.03 0.07 -0.04 1.87 -0.66 2r9pA1 LYS 107 HB3 -0.71 -0.12 0.15 -0.04 1.79 1.06 2r9pA1 LYS 107 HG2 -0.62 0.28 -0.05 -0.04 1.46 1.03 2r9pA1 LYS 107 HG3 -1.45 -0.09 0.02 -0.04 1.46 -0.10 2r9pA1 LYS 107 HD2 -0.29 0.06 0.03 -0.04 1.69 1.45 2r9pA1 LYS 107 HD3 -0.27 -0.04 -0.05 -0.04 1.68 1.28 2r9pA1 LYS 107 HE2 -0.12 -0.02 -0.01 -0.04 2.99 2.80 2r9pA1 LYS 107 HE3 0.10 -0.03 0.04 -0.04 2.99 3.06 2r9pA1 LEU 108 H -0.38 0.74 0.28 -0.55 8.37 8.45 2r9pA1 LEU 108 HA -0.15 0.09 0.60 -0.75 4.35 4.13 2r9pA1 LEU 108 HB2 -0.13 0.09 0.05 -0.04 1.64 1.60 2r9pA1 LEU 108 HB3 -0.09 -0.07 0.06 -0.04 1.64 1.50 2r9pA1 LEU 108 HG -0.13 0.02 -0.12 -0.04 1.64 1.37 2r9pA1 LEU 108 HD13 -0.04 -0.01 -0.11 -0.04 0.93 0.74 2r9pA1 LEU 108 HD23 -0.07 -0.02 -0.15 -0.04 0.89 0.61 2r9pA1 SER 109 H -0.09 0.45 0.24 -0.55 8.46 8.51 2r9pA1 SER 109 HA -0.10 0.08 0.47 -0.75 4.49 4.19 2r9pA1 SER 109 HB2 -0.05 -0.02 0.06 -0.04 3.95 3.90 2r9pA1 SER 109 HB3 -0.06 0.02 0.02 -0.04 3.93 3.86 2r9pA1 SER 110 H -0.06 0.11 -0.05 -0.55 8.46 7.91 2r9pA1 SER 110 HA -0.04 0.20 0.79 -0.75 4.49 4.69 2r9pA1 SER 110 HB2 -0.01 0.17 -0.05 -0.04 3.95 4.01 2r9pA1 SER 110 HB3 -0.02 -0.01 0.03 -0.04 3.93 3.89 2r9pA1 PRO 111 HA -0.03 0.16 0.41 -0.51 4.44 4.47 2r9pA1 PRO 111 HB2 0.01 0.06 -0.06 -0.04 2.28 2.25 2r9pA1 PRO 111 HB3 0.01 -0.10 -0.06 -0.04 2.02 1.83 2r9pA1 PRO 111 HG2 0.00 0.00 0.03 -0.04 2.03 2.02 2r9pA1 PRO 111 HG3 -0.00 0.04 -0.03 -0.04 2.03 2.00 2r9pA1 PRO 111 HD2 -0.01 0.06 0.14 -0.04 3.68 3.84 2r9pA1 PRO 111 HD3 -0.02 0.16 0.15 -0.04 3.65 3.90 2r9pA1 ALA 112 H -0.00 0.65 0.28 -0.55 8.40 8.79 2r9pA1 ALA 112 HA -0.00 0.00 0.45 -0.75 4.34 4.04 2r9pA1 ALA 112 HB3 0.01 -0.00 -0.03 -0.04 1.41 1.35 2r9pA1 VAL 113 H 0.01 0.10 0.10 -0.55 8.24 7.90 2r9pA1 VAL 113 HA 0.01 0.09 0.75 -0.75 4.13 4.23 2r9pA1 VAL 113 HB 0.01 -0.02 0.07 -0.04 2.12 2.15 2r9pA1 VAL 113 HG13 0.01 0.01 -0.12 -0.04 0.97 0.83 2r9pA1 VAL 113 HG23 0.01 0.01 0.01 -0.04 0.95 0.94 2r9pA1 ILE 114 H 0.02 0.11 0.14 -0.55 8.25 7.97 2r9pA1 ILE 114 HA 0.02 0.34 0.56 -0.75 4.18 4.35 2r9pA1 ILE 114 HB 0.02 -0.07 0.15 -0.04 1.89 1.95 2r9pA1 ILE 114 HG12 0.03 0.11 -0.04 -0.04 1.49 1.55 2r9pA1 ILE 114 HG13 0.03 -0.08 -0.01 -0.04 1.21 1.11 2r9pA1 ILE 114 HG23 0.03 -0.00 -0.00 -0.04 0.93 0.91 2r9pA1 ILE 114 HD13 0.04 -0.01 -0.24 -0.04 0.88 0.62 2r9pA1 ASN 115 H 0.02 0.78 0.40 -0.55 8.53 9.19 2r9pA1 ASN 115 HA 0.02 0.09 0.35 -0.75 4.76 4.46 2r9pA1 ASN 115 HB2 0.01 -0.14 0.20 -0.04 2.88 2.92 2r9pA1 ASN 115 HB3 0.01 0.19 0.02 -0.04 2.79 2.97 2r9pA1 ASN 115 HD21 0.01 0.10 -0.09 -0.04 7.03 7.02 2r9pA1 ASN 115 HD22 0.02 0.00 -0.15 -0.04 7.74 7.57 2r9pA1 ALA 116 H 0.01 0.15 0.13 -0.55 8.40 8.15 2r9pA1 ALA 116 HA 0.02 0.12 0.34 -0.75 4.34 4.06 2r9pA1 ALA 116 HB3 0.01 0.01 0.08 -0.04 1.41 1.47 2r9pA1 ARG 117 H 0.01 -0.00 -0.26 -0.55 8.46 7.65 2r9pA1 ARG 117 HA 0.00 0.25 0.85 -0.75 4.34 4.68 2r9pA1 ARG 117 HB2 0.01 0.03 0.02 -0.04 1.90 1.92 2r9pA1 ARG 117 HB3 0.01 0.06 0.09 -0.04 1.80 1.92 2r9pA1 ARG 117 HG2 0.01 -0.13 -0.10 -0.04 1.67 1.40 2r9pA1 ARG 117 HG3 0.01 -0.02 -0.03 -0.04 1.67 1.59 2r9pA1 ARG 117 HD2 -0.00 0.14 -0.02 -0.04 3.22 3.29 2r9pA1 ARG 117 HD3 -0.00 -0.02 -0.17 -0.04 3.22 2.98 2r9pA1 VAL 118 H 0.02 0.11 -0.26 -0.55 8.24 7.57 2r9pA1 VAL 118 HA 0.02 0.43 0.98 -0.75 4.13 4.80 2r9pA1 VAL 118 HB 0.01 0.11 0.16 -0.04 2.12 2.37 2r9pA1 VAL 118 HG13 0.02 -0.02 -0.13 -0.04 0.97 0.79 2r9pA1 VAL 118 HG23 -0.00 -0.04 -0.21 -0.04 0.95 0.66 2r9pA1 SER 119 H 0.05 0.59 -0.04 -0.55 8.46 8.52 2r9pA1 SER 119 HA 0.05 0.03 0.59 -0.75 4.49 4.41 2r9pA1 SER 119 HB2 0.05 0.18 -0.43 -0.04 3.95 3.71 2r9pA1 SER 119 HB3 0.08 0.00 -0.19 -0.04 3.93 3.78 2r9pA1 THR 120 H 0.07 0.07 0.04 -0.55 8.28 7.90 2r9pA1 THR 120 HA 0.11 0.30 0.47 -0.75 4.39 4.52 2r9pA1 THR 120 HB 0.05 0.13 -0.13 -0.04 4.32 4.33 2r9pA1 THR 120 HG23 0.06 -0.02 -0.32 -0.04 1.22 0.90 2r9pA1 ILE 121 H 0.04 0.57 0.38 -0.55 8.25 8.70 2r9pA1 ILE 121 HA -0.07 0.12 0.83 -0.75 4.18 4.31 2r9pA1 ILE 121 HB -0.57 -0.04 -0.03 -0.04 1.89 1.21 2r9pA1 ILE 121 HG12 -0.54 -0.11 -0.15 -0.04 1.49 0.65 2r9pA1 ILE 121 HG13 -0.21 0.18 -0.02 -0.04 1.21 1.12 2r9pA1 ILE 121 HG23 -0.11 0.05 -0.09 -0.04 0.93 0.74 2r9pA1 ILE 121 HD13 -0.36 -0.05 -0.01 -0.04 0.88 0.42 2r9pA1 SER 122 H -0.06 0.23 0.19 -0.55 8.46 8.27 2r9pA1 SER 122 HA -0.01 0.02 0.57 -0.75 4.49 4.31 2r9pA1 SER 122 HB2 -0.02 -0.05 0.15 -0.04 3.95 4.00 2r9pA1 SER 122 HB3 -0.03 0.15 0.21 -0.04 3.93 4.21 2r9pA1 LEU 123 H 0.00 0.12 0.23 -0.55 8.37 8.18 2r9pA1 LEU 123 HA 0.02 0.11 0.76 -0.75 4.35 4.50 2r9pA1 LEU 123 HB2 0.02 -0.04 0.09 -0.04 1.64 1.66 2r9pA1 LEU 123 HB3 0.04 0.08 0.07 -0.04 1.64 1.78 2r9pA1 LEU 123 HG 0.01 0.05 0.10 -0.04 1.64 1.76 2r9pA1 LEU 123 HD13 -0.00 -0.01 -0.00 -0.04 0.93 0.87 2r9pA1 LEU 123 HD23 0.04 -0.00 0.01 -0.04 0.89 0.90 2r9pA1 PRO 124 HA 0.03 0.04 0.44 -0.51 4.44 4.44 2r9pA1 PRO 124 HB2 0.21 0.02 -0.09 -0.04 2.28 2.38 2r9pA1 PRO 124 HB3 0.05 0.05 -0.01 -0.04 2.02 2.07 2r9pA1 PRO 124 HG2 0.19 -0.11 -0.09 -0.04 2.03 1.97 2r9pA1 PRO 124 HG3 0.11 0.23 0.11 -0.04 2.03 2.43 2r9pA1 PRO 124 HD2 0.08 0.04 0.11 -0.04 3.68 3.87 2r9pA1 PRO 124 HD3 0.07 0.29 0.25 -0.04 3.65 4.22 2r9pA1 THR 125 H 0.02 0.11 0.19 -0.55 8.28 8.05 2r9pA1 THR 125 HA 0.12 0.19 0.78 -0.75 4.39 4.73 2r9pA1 THR 125 HB 0.03 -0.01 0.12 -0.04 4.32 4.41 2r9pA1 THR 125 HG23 0.02 0.02 -0.06 -0.04 1.22 1.16 2r9pA1 ALA 127 H -0.09 0.12 0.10 -0.55 8.40 7.98 2r9pA1 ALA 127 HA -0.70 0.13 0.51 -0.75 4.34 3.53 2r9pA1 ALA 127 HB3 -0.18 0.02 -0.02 -0.04 1.41 1.19 2r9pA1 PRO 128 HA -0.32 0.08 0.67 -0.51 4.44 4.35 2r9pA1 PRO 128 HB2 -0.22 0.03 -0.12 -0.04 2.28 1.93 2r9pA1 PRO 128 HB3 -0.23 0.03 0.08 -0.04 2.02 1.86 2r9pA1 PRO 128 HG2 -0.24 0.03 0.03 -0.04 2.03 1.82 2r9pA1 PRO 128 HG3 -0.43 0.03 -0.00 -0.04 2.03 1.59 2r9pA1 PRO 128 HD2 -0.40 0.10 0.18 -0.04 3.68 3.53 2r9pA1 PRO 128 HD3 -1.21 0.14 0.10 -0.04 3.65 2.64 2r9pA1 PRO 129 HA -0.11 0.12 0.56 -0.51 4.44 4.50 2r9pA1 PRO 129 HB2 -0.05 0.06 -0.08 -0.04 2.28 2.17 2r9pA1 PRO 129 HB3 -0.07 0.04 0.01 -0.04 2.02 1.95 2r9pA1 PRO 129 HG2 -0.29 0.02 -0.01 -0.04 2.03 1.71 2r9pA1 PRO 129 HG3 -0.26 0.04 0.03 -0.04 2.03 1.80 2r9pA1 PRO 129 HD2 -0.34 0.07 0.17 -0.04 3.68 3.54 2r9pA1 PRO 129 HD3 -0.32 0.07 0.24 -0.04 3.65 3.60 2r9pA1 ALA 130 H -0.07 0.11 0.14 -0.55 8.40 8.04 2r9pA1 ALA 130 HA -0.06 0.04 0.51 -0.75 4.34 4.07 2r9pA1 ALA 130 HB3 -0.04 0.01 0.07 -0.04 1.41 1.41 2r9pA1 ALA 132 H -0.03 0.08 0.13 -0.55 8.40 8.03 2r9pA1 ALA 132 HA -0.00 0.10 0.25 -0.75 4.34 3.93 2r9pA1 ALA 132 HB3 -0.01 -0.02 -0.04 -0.04 1.41 1.31 2r9pA1 GLY 133 H -0.02 0.80 0.26 -0.55 8.43 8.92 2r9pA1 GLY 133 HA2 -0.03 0.01 0.35 -0.51 4.01 3.83 2r9pA1 GLY 133 HA3 -0.02 0.07 0.50 -0.51 4.01 4.05 2r9pA1 THR 134 H -0.02 0.48 -0.33 -0.55 8.28 7.86 2r9pA1 THR 134 HA -0.02 0.03 0.55 -0.75 4.39 4.19 2r9pA1 THR 134 HB -0.02 -0.05 0.03 -0.04 4.32 4.24 2r9pA1 THR 134 HG23 -0.02 0.03 -0.10 -0.04 1.22 1.08 2r9pA1 GLU 135 H -0.01 0.12 0.19 -0.55 8.60 8.34 2r9pA1 GLU 135 HA -0.03 0.11 0.62 -0.75 4.29 4.23 2r9pA1 GLU 135 HB2 -0.00 0.02 0.11 -0.04 2.09 2.17 2r9pA1 GLU 135 HB3 0.01 -0.03 0.04 -0.04 1.99 1.97 2r9pA1 GLU 135 HG2 0.03 -0.01 -0.04 -0.04 2.34 2.28 2r9pA1 GLU 135 HG3 0.02 0.01 -0.05 -0.04 2.34 2.27 2r9pA1 CYS 136 H -0.03 0.46 0.19 -0.55 8.50 8.56 2r9pA1 CYS 136 HA -0.01 0.20 0.88 -0.75 4.58 4.88 2r9pA1 CYS 136 HB2 -0.09 0.20 0.01 -0.04 2.97 3.04 2r9pA1 CYS 136 HB3 -0.07 -0.08 -0.18 -0.04 2.97 2.60 2r9pA1 LEU 137 H -0.01 0.71 0.33 -0.55 8.37 8.85 2r9pA1 LEU 137 HA 0.01 0.31 1.03 -0.75 4.35 4.95 2r9pA1 LEU 137 HB2 0.05 -0.03 0.05 -0.04 1.64 1.66 2r9pA1 LEU 137 HB3 0.05 -0.05 0.20 -0.04 1.64 1.80 2r9pA1 LEU 137 HG -0.00 0.08 -0.31 -0.04 1.64 1.37 2r9pA1 LEU 137 HD13 0.04 0.03 -0.08 -0.04 0.93 0.88 2r9pA1 LEU 137 HD23 0.08 -0.02 -0.08 -0.04 0.89 0.83 2r9pA1 ILE 138 H -0.03 0.63 0.29 -0.55 8.25 8.59 2r9pA1 ILE 138 HA -0.03 0.38 0.96 -0.75 4.18 4.73 2r9pA1 ILE 138 HB -0.03 -0.03 -0.02 -0.04 1.89 1.78 2r9pA1 ILE 138 HG12 -0.17 -0.07 -0.28 -0.04 1.49 0.93 2r9pA1 ILE 138 HG13 -0.08 0.09 -0.16 -0.04 1.21 1.01 2r9pA1 ILE 138 HG23 0.05 0.01 -0.14 -0.04 0.93 0.81 2r9pA1 ILE 138 HD13 -0.30 -0.01 -0.21 -0.04 0.88 0.31 2r9pA1 SER 139 H -0.03 0.44 0.28 -0.55 8.46 8.61 2r9pA1 SER 139 HA -0.19 0.38 1.05 -0.75 4.49 4.98 2r9pA1 SER 139 HB2 -0.29 0.00 0.08 -0.04 3.95 3.69 2r9pA1 SER 139 HB3 -0.15 -0.06 -0.21 -0.04 3.93 3.47 2r9pA1 GLY 140 H -0.39 0.48 0.34 -0.55 8.43 8.31 2r9pA1 GLY 140 HA2 -0.28 0.05 0.54 -0.51 4.01 3.81 2r9pA1 GLY 140 HA3 -0.10 0.04 0.36 -0.51 4.01 3.80 2r9pA1 TRP 141 H 0.26 0.20 0.06 -0.55 7.97 7.94 2r9pA1 TRP 141 HA -0.05 0.22 0.71 -0.75 4.62 4.75 2r9pA1 TRP 141 HB2 -0.04 -0.02 0.04 -0.04 3.23 3.18 2r9pA1 TRP 141 HB3 -0.05 0.14 0.13 -0.04 3.23 3.40 2r9pA1 TRP 141 HD1 -0.12 0.10 -0.57 -0.04 7.22 6.59 2r9pA1 TRP 141 HE1 -0.19 0.38 0.02 -0.04 10.20 10.37 2r9pA1 TRP 141 HE3 -0.03 0.04 -0.00 -0.04 7.59 7.55 2r9pA1 TRP 141 HZ2 -0.08 0.02 -0.40 -0.04 7.44 6.94 2r9pA1 TRP 141 HZ3 -0.04 0.16 -0.30 -0.04 7.13 6.91 2r9pA1 TRP 141 HH2 -0.06 0.10 -0.22 -0.04 7.19 6.97 2r9pA1 GLY 142 H 0.05 -0.01 -0.54 -0.55 8.43 7.38 2r9pA1 GLY 142 HA2 0.19 0.08 0.28 -0.51 4.01 4.04 2r9pA1 GLY 142 HA3 0.06 -0.12 -0.01 -0.51 4.01 3.44 2r9pA1 ASN 143 H -0.10 0.47 0.12 -0.55 8.53 8.47 2r9pA1 ASN 143 HA -0.61 0.05 0.33 -0.75 4.76 3.78 2r9pA1 ASN 143 HB2 -0.51 0.01 0.12 -0.04 2.88 2.45 2r9pA1 ASN 143 HB3 -0.17 -0.05 -0.01 -0.04 2.79 2.53 2r9pA1 ASN 143 HD21 -0.11 0.24 0.10 -0.04 7.03 7.21 2r9pA1 ASN 143 HD22 -0.09 -0.08 0.03 -0.04 7.74 7.56 2r9pA1 THR 144 H -0.18 0.35 0.27 -0.55 8.28 8.17 2r9pA1 THR 144 HA -0.05 0.46 0.69 -0.75 4.39 4.74 2r9pA1 THR 144 HB -0.03 -0.10 0.21 -0.04 4.32 4.35 2r9pA1 THR 144 HG23 -0.04 0.07 0.01 -0.04 1.22 1.22 2r9pA1 LEU 145 H -0.10 -0.05 -0.05 -0.55 8.37 7.61 2r9pA1 LEU 145 HA 0.02 0.19 0.88 -0.75 4.35 4.69 2r9pA1 LEU 145 HB2 -0.02 -0.03 -0.29 -0.04 1.64 1.26 2r9pA1 LEU 145 HB3 0.05 0.06 -0.01 -0.04 1.64 1.70 2r9pA1 LEU 145 HG -0.04 -0.14 -0.13 -0.04 1.64 1.29 2r9pA1 LEU 145 HD13 0.02 -0.03 -0.19 -0.04 0.93 0.68 2r9pA1 LEU 145 HD23 0.01 0.06 -0.19 -0.04 0.89 0.73 2r9pA1 SER 146 H 0.08 0.18 0.01 -0.55 8.46 8.19 2r9pA1 SER 146 HA 0.13 0.10 0.43 -0.75 4.49 4.39 2r9pA1 SER 146 HB2 0.18 -0.06 -0.01 -0.04 3.95 4.02 2r9pA1 SER 146 HB3 0.30 0.13 0.06 -0.04 3.93 4.37 2r9pA1 PHE 147 H 0.19 0.06 -0.22 -0.55 8.34 7.82 2r9pA1 PHE 147 HA 0.10 0.20 0.76 -0.75 4.62 4.92 2r9pA1 PHE 147 HB2 0.08 0.05 -0.11 -0.04 3.15 3.12 2r9pA1 PHE 147 HB3 0.04 -0.03 0.00 -0.04 3.06 3.03 2r9pA1 PHE 147 HD2 0.07 0.01 -0.10 -0.04 7.28 7.22 2r9pA1 PHE 147 HE2 0.04 0.00 -0.03 -0.04 7.38 7.36 2r9pA1 PHE 147 HZ 0.03 0.00 -0.01 -0.04 7.32 7.30 2r9pA1 GLY 148 H -0.75 0.18 0.08 -0.55 8.43 7.39 2r9pA1 GLY 148 HA2 -0.40 0.03 0.33 -0.51 4.01 3.45 2r9pA1 GLY 148 HA3 -0.22 0.08 0.66 -0.51 4.01 4.02 2r9pA1 ALA 149 H -0.03 0.22 0.07 -0.55 8.40 8.11 2r9pA1 ALA 149 HA -0.10 0.04 0.66 -0.75 4.34 4.19 2r9pA1 ALA 149 HB3 0.16 0.05 -0.23 -0.04 1.41 1.35 2r9pA1 ASP 150 H -0.18 0.09 0.07 -0.55 8.40 7.83 2r9pA1 ASP 150 HA 0.02 0.17 0.52 -0.75 4.63 4.59 2r9pA1 ASP 150 HB2 -0.01 0.03 -0.05 -0.04 2.71 2.64 2r9pA1 ASP 150 HB3 -0.06 -0.11 0.14 -0.04 2.70 2.63 2r9pA1 TYR 151 H 0.24 0.14 -0.04 -0.55 8.29 8.08 2r9pA1 TYR 151 HA 0.04 0.29 0.64 -0.75 4.56 4.77 2r9pA1 TYR 151 HB2 0.02 -0.08 0.09 -0.04 3.06 3.04 2r9pA1 TYR 151 HB3 0.03 0.16 -0.04 -0.04 2.98 3.10 2r9pA1 TYR 151 HD2 0.04 0.09 -0.08 -0.04 7.15 7.16 2r9pA1 TYR 151 HE2 0.03 0.02 -0.15 -0.04 6.85 6.71 2r9pA1 PRO 152 HA 0.06 -0.04 0.35 -0.51 4.44 4.30 2r9pA1 PRO 152 HB2 0.05 -0.01 -0.01 -0.04 2.28 2.27 2r9pA1 PRO 152 HB3 0.02 -0.02 0.01 -0.04 2.02 1.99 2r9pA1 PRO 152 HG2 0.16 -0.07 -0.01 -0.04 2.03 2.08 2r9pA1 PRO 152 HG3 0.00 0.13 -0.02 -0.04 2.03 2.10 2r9pA1 PRO 152 HD2 0.09 0.29 -0.12 -0.04 3.68 3.90 2r9pA1 PRO 152 HD3 -0.03 0.17 0.18 -0.04 3.65 3.94 2r9pA1 ASP 153 H 0.05 0.08 0.18 -0.55 8.40 8.17 2r9pA1 ASP 153 HA -0.02 0.13 0.72 -0.75 4.63 4.71 2r9pA1 ASP 153 HB2 0.03 0.01 0.15 -0.04 2.71 2.86 2r9pA1 ASP 153 HB3 -0.00 -0.19 0.09 -0.04 2.70 2.56 2r9pA1 GLU 154 H 0.06 0.05 -0.00 -0.55 8.60 8.15 2r9pA1 GLU 154 HA -0.07 0.16 0.77 -0.75 4.29 4.40 2r9pA1 GLU 154 HB2 -0.03 0.00 0.01 -0.04 2.09 2.03 2r9pA1 GLU 154 HB3 -0.18 0.07 -0.04 -0.04 1.99 1.80 2r9pA1 GLU 154 HG2 0.01 -0.04 -0.09 -0.04 2.34 2.18 2r9pA1 GLU 154 HG3 0.03 -0.06 0.03 -0.04 2.34 2.29 2r9pA1 LEU 155 H -0.38 0.25 0.13 -0.55 8.37 7.82 2r9pA1 LEU 155 HA -1.17 0.09 0.30 -0.75 4.35 2.83 2r9pA1 LEU 155 HB2 -0.69 0.12 0.08 -0.04 1.64 1.10 2r9pA1 LEU 155 HB3 -0.33 -0.08 0.12 -0.04 1.64 1.31 2r9pA1 LEU 155 HG -0.54 -0.01 -0.24 -0.04 1.64 0.82 2r9pA1 LEU 155 HD13 -1.71 0.01 -0.11 -0.04 0.93 -0.92 2r9pA1 LEU 155 HD23 -0.37 0.01 -0.03 -0.04 0.89 0.46 2r9pA1 LYS 156 H -0.49 0.52 0.30 -0.55 8.42 8.20 2r9pA1 LYS 156 HA -0.25 0.10 0.94 -0.75 4.32 4.36 2r9pA1 LYS 156 HB2 -0.19 0.15 0.09 -0.04 1.87 1.88 2r9pA1 LYS 156 HB3 -0.17 -0.06 -0.07 -0.04 1.79 1.44 2r9pA1 LYS 156 HG2 -0.14 0.19 -0.01 -0.04 1.46 1.46 2r9pA1 LYS 156 HG3 -0.08 0.10 -0.05 -0.04 1.46 1.39 2r9pA1 LYS 156 HD2 -0.06 -0.03 -0.26 -0.04 1.69 1.30 2r9pA1 LYS 156 HD3 -0.11 -0.03 -0.39 -0.04 1.68 1.11 2r9pA1 LYS 156 HE2 -0.04 -0.06 -0.19 -0.04 2.99 2.66 2r9pA1 LYS 156 HE3 -0.03 0.03 -0.07 -0.04 2.99 2.89 2r9pA1 CYS 157 H -0.49 0.64 0.40 -0.55 8.50 8.50 2r9pA1 CYS 157 HA -0.30 0.37 1.05 -0.75 4.58 4.95 2r9pA1 CYS 157 HB2 -1.24 0.04 -0.02 -0.04 2.97 1.71 2r9pA1 CYS 157 HB3 -0.54 -0.05 -0.06 -0.04 2.97 2.29 2r9pA1 LEU 158 H -0.16 0.50 0.29 -0.55 8.37 8.45 2r9pA1 LEU 158 HA 0.01 0.08 0.69 -0.75 4.35 4.37 2r9pA1 LEU 158 HB2 -0.03 0.06 -0.22 -0.04 1.64 1.41 2r9pA1 LEU 158 HB3 -0.00 -0.07 -0.04 -0.04 1.64 1.48 2r9pA1 LEU 158 HG 0.18 0.08 -0.47 -0.04 1.64 1.38 2r9pA1 LEU 158 HD13 0.07 0.01 -0.08 -0.04 0.93 0.88 2r9pA1 LEU 158 HD23 0.16 -0.02 -0.31 -0.04 0.89 0.68 2r9pA1 ASP 159 H 0.24 0.16 0.12 -0.55 8.40 8.37 2r9pA1 ASP 159 HA 0.10 0.33 1.01 -0.75 4.63 5.31 2r9pA1 ASP 159 HB2 0.18 0.00 0.17 -0.04 2.71 3.02 2r9pA1 ASP 159 HB3 0.12 -0.01 0.03 -0.04 2.70 2.80 2r9pA1 ALA 160 H 0.02 0.59 0.26 -0.55 8.40 8.72 2r9pA1 ALA 160 HA -0.15 0.19 0.77 -0.75 4.34 4.41 2r9pA1 ALA 160 HB3 -0.06 -0.00 -0.27 -0.04 1.41 1.03 2r9pA1 PRO 161 HA -0.09 0.40 0.75 -0.51 4.44 5.00 2r9pA1 PRO 161 HB2 -0.10 0.03 -0.03 -0.04 2.28 2.14 2r9pA1 PRO 161 HB3 -0.10 0.04 0.01 -0.04 2.02 1.93 2r9pA1 PRO 161 HG2 -0.28 0.02 0.09 -0.04 2.03 1.82 2r9pA1 PRO 161 HG3 -0.24 0.01 0.09 -0.04 2.03 1.85 2r9pA1 PRO 161 HD2 -0.84 0.10 0.24 -0.04 3.68 3.14 2r9pA1 PRO 161 HD3 -0.44 0.14 0.17 -0.04 3.65 3.48 2r9pA1 VAL 162 H -0.04 0.50 0.20 -0.55 8.24 8.35 2r9pA1 VAL 162 HA 0.01 0.12 0.68 -0.75 4.13 4.18 2r9pA1 VAL 162 HB 0.01 -0.12 0.15 -0.04 2.12 2.12 2r9pA1 VAL 162 HG13 0.15 0.06 -0.20 -0.04 0.97 0.94 2r9pA1 VAL 162 HG23 0.09 0.03 -0.06 -0.04 0.95 0.97 2r9pA1 LEU 163 H 0.02 0.65 0.34 -0.55 8.37 8.83 2r9pA1 LEU 163 HA -0.02 0.07 0.70 -0.75 4.35 4.35 2r9pA1 LEU 163 HB2 0.00 0.05 -0.04 -0.04 1.64 1.61 2r9pA1 LEU 163 HB3 -0.00 -0.12 0.05 -0.04 1.64 1.53 2r9pA1 LEU 163 HG -0.09 0.05 -0.19 -0.04 1.64 1.37 2r9pA1 LEU 163 HD13 -0.03 -0.02 -0.37 -0.04 0.93 0.47 2r9pA1 LEU 163 HD23 -0.09 0.05 -0.09 -0.04 0.89 0.72 2r9pA1 THR 164 H 0.01 0.09 0.16 -0.55 8.28 7.99 2r9pA1 THR 164 HA 0.02 0.16 0.56 -0.75 4.39 4.38 2r9pA1 THR 164 HB 0.01 -0.05 0.17 -0.04 4.32 4.41 2r9pA1 THR 164 HG23 0.00 0.05 0.07 -0.04 1.22 1.30 2r9pA1 GLN 165 H 0.02 0.18 0.21 -0.55 8.47 8.34 2r9pA1 GLN 165 HA 0.05 0.17 0.50 -0.75 4.36 4.32 2r9pA1 GLN 165 HB2 0.02 -0.04 0.18 -0.04 2.15 2.27 2r9pA1 GLN 165 HB3 0.03 0.07 0.06 -0.04 2.02 2.14 2r9pA1 GLN 165 HG2 0.02 -0.01 0.09 -0.04 2.40 2.46 2r9pA1 GLN 165 HG3 0.03 0.06 0.06 -0.04 2.39 2.50 2r9pA1 GLN 165 HE21 0.14 0.09 0.21 -0.04 6.97 7.37 2r9pA1 GLN 165 HE22 0.08 -0.03 0.07 -0.04 7.69 7.77 2r9pA1 ALA 166 H 0.02 0.07 -0.05 -0.55 8.40 7.89 2r9pA1 ALA 166 HA 0.03 0.14 0.46 -0.75 4.34 4.21 2r9pA1 ALA 166 HB3 0.02 0.03 0.04 -0.04 1.41 1.46 2r9pA1 GLU 167 H 0.02 0.02 -0.25 -0.55 8.60 7.85 2r9pA1 GLU 167 HA 0.02 0.11 0.47 -0.75 4.29 4.13 2r9pA1 GLU 167 HB2 0.01 -0.00 0.09 -0.04 2.09 2.16 2r9pA1 GLU 167 HB3 0.01 0.06 -0.05 -0.04 1.99 1.97 2r9pA1 GLU 167 HG2 0.01 0.07 0.04 -0.04 2.34 2.42 2r9pA1 GLU 167 HG3 0.01 -0.05 0.04 -0.04 2.34 2.29 2r9pA1 CYS 168 H 0.04 0.46 -0.22 -0.55 8.50 8.23 2r9pA1 CYS 168 HA 0.08 0.05 0.27 -0.75 4.58 4.23 2r9pA1 CYS 168 HB2 0.06 0.04 0.07 -0.04 2.97 3.10 2r9pA1 CYS 168 HB3 0.07 0.13 0.07 -0.04 2.97 3.20 2r9pA1 LYS 169 H 0.06 0.35 -0.27 -0.55 8.42 8.00 2r9pA1 LYS 169 HA 0.10 0.06 0.36 -0.75 4.32 4.09 2r9pA1 LYS 169 HB2 0.05 0.06 0.15 -0.04 1.87 2.08 2r9pA1 LYS 169 HB3 0.05 0.00 -0.15 -0.04 1.79 1.65 2r9pA1 LYS 169 HG2 0.05 -0.05 0.00 -0.04 1.46 1.42 2r9pA1 LYS 169 HG3 0.07 -0.00 0.04 -0.04 1.46 1.53 2r9pA1 LYS 169 HD2 0.04 -0.07 -0.08 -0.04 1.69 1.54 2r9pA1 LYS 169 HD3 0.04 -0.02 -0.02 -0.04 1.68 1.64 2r9pA1 LYS 169 HE2 0.06 -0.02 -0.01 -0.04 2.99 2.98 2r9pA1 LYS 169 HE3 0.05 -0.06 -0.05 -0.04 2.99 2.89 2r9pA1 ALA 170 H 0.03 0.50 -0.15 -0.55 8.40 8.23 2r9pA1 ALA 170 HA 0.02 0.00 0.43 -0.75 4.34 4.05 2r9pA1 ALA 170 HB3 0.01 -0.01 0.11 -0.04 1.41 1.48 2r9pA1 SER 171 H 0.01 0.28 -0.48 -0.55 8.46 7.72 2r9pA1 SER 171 HA -0.14 0.08 0.52 -0.75 4.49 4.19 2r9pA1 SER 171 HB2 -0.04 0.02 0.06 -0.04 3.95 3.94 2r9pA1 SER 171 HB3 -0.44 0.11 0.08 -0.04 3.93 3.64 2r9pA1 TYR 172 H 0.10 0.21 -0.37 -0.55 8.29 7.68 2r9pA1 TYR 172 HA 0.04 0.20 0.80 -0.75 4.56 4.84 2r9pA1 TYR 172 HB2 0.02 0.06 0.10 -0.04 3.06 3.19 2r9pA1 TYR 172 HB3 0.15 -0.11 0.04 -0.04 2.98 3.01 2r9pA1 TYR 172 HD2 -0.24 0.05 -0.06 -0.04 7.15 6.85 2r9pA1 TYR 172 HE2 -0.46 -0.00 -0.07 -0.04 6.85 6.27 2r9pA1 PRO 173 HA 0.09 -0.02 0.54 -0.51 4.44 4.53 2r9pA1 PRO 173 HB2 0.07 -0.02 0.08 -0.04 2.28 2.36 2r9pA1 PRO 173 HB3 0.05 -0.04 0.08 -0.04 2.02 2.07 2r9pA1 PRO 173 HG2 0.05 -0.01 0.06 -0.04 2.03 2.08 2r9pA1 PRO 173 HG3 0.04 0.08 0.07 -0.04 2.03 2.19 2r9pA1 PRO 173 HD2 0.08 0.07 0.06 -0.04 3.68 3.84 2r9pA1 PRO 173 HD3 0.02 0.28 -0.59 -0.04 3.65 3.31 2r9pA1 GLY 174 H 0.08 0.10 0.23 -0.55 8.43 8.30 2r9pA1 GLY 174 HA2 0.05 -0.03 0.34 -0.51 4.01 3.86 2r9pA1 GLY 174 HA3 0.06 0.16 0.60 -0.51 4.01 4.32 2r9pA1 LYS 175 H 0.14 0.36 -0.04 -0.55 8.42 8.33 2r9pA1 LYS 175 HA 0.05 0.17 0.69 -0.75 4.32 4.48 2r9pA1 LYS 175 HB2 0.33 0.12 -0.09 -0.04 1.87 2.19 2r9pA1 LYS 175 HB3 0.15 -0.04 -0.00 -0.04 1.79 1.87 2r9pA1 LYS 175 HG2 0.12 0.00 -0.42 -0.04 1.46 1.12 2r9pA1 LYS 175 HG3 0.24 0.02 -0.17 -0.04 1.46 1.51 2r9pA1 LYS 175 HD2 -0.23 -0.01 -0.03 -0.04 1.69 1.38 2r9pA1 LYS 175 HD3 -0.04 0.01 -0.11 -0.04 1.68 1.50 2r9pA1 LYS 175 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.88 2r9pA1 LYS 175 HE3 0.19 0.03 -0.06 -0.04 2.99 3.11 2r9pA1 ILE 176 H 0.13 0.08 0.07 -0.55 8.25 7.98 2r9pA1 ILE 176 HA 0.18 0.12 0.75 -0.75 4.18 4.48 2r9pA1 ILE 176 HB 0.10 -0.06 0.10 -0.04 1.89 1.99 2r9pA1 ILE 176 HG12 0.18 0.12 -0.01 -0.04 1.49 1.74 2r9pA1 ILE 176 HG13 0.11 0.01 -0.30 -0.04 1.21 0.99 2r9pA1 ILE 176 HG23 0.08 -0.01 -0.17 -0.04 0.93 0.79 2r9pA1 ILE 176 HD13 -0.07 0.01 -0.21 -0.04 0.88 0.57 2r9pA1 THR 177 H 0.13 0.15 0.15 -0.55 8.28 8.16 2r9pA1 THR 177 HA 0.05 0.18 0.51 -0.75 4.39 4.38 2r9pA1 THR 177 HB 0.04 -0.09 0.18 -0.04 4.32 4.41 2r9pA1 THR 177 HG23 0.03 0.07 -0.07 -0.04 1.22 1.21 2r9pA1 ASN 178 H 0.04 0.14 0.17 -0.55 8.53 8.33 2r9pA1 ASN 178 HA 0.04 0.18 0.42 -0.75 4.76 4.64 2r9pA1 ASN 178 HB2 0.01 0.03 0.14 -0.04 2.88 3.02 2r9pA1 ASN 178 HB3 0.01 -0.03 0.12 -0.04 2.79 2.85 2r9pA1 ASN 178 HD21 -0.01 0.01 0.06 -0.04 7.03 7.05 2r9pA1 ASN 178 HD22 0.01 0.01 0.10 -0.04 7.74 7.82 2r9pA1 SER 179 H 0.08 -0.01 -0.21 -0.55 8.46 7.77 2r9pA1 SER 179 HA 0.10 0.20 0.70 -0.75 4.49 4.74 2r9pA1 SER 179 HB2 0.25 0.04 0.19 -0.04 3.95 4.39 2r9pA1 SER 179 HB3 0.12 0.02 0.12 -0.04 3.93 4.14 2r9pA1 MET 180 H 0.13 0.38 -0.32 -0.55 8.47 8.11 2r9pA1 MET 180 HA 0.21 0.34 1.03 -0.75 4.52 5.34 2r9pA1 MET 180 HB2 0.12 0.06 0.04 -0.04 2.15 2.33 2r9pA1 MET 180 HB3 0.04 0.04 -0.07 -0.04 2.03 2.00 2r9pA1 MET 180 HG2 0.23 0.07 -0.18 -0.04 2.63 2.71 2r9pA1 MET 180 HG3 0.18 -0.27 -0.22 -0.04 2.56 2.21 2r9pA1 MET 180 HE3 0.17 -0.00 -0.17 -0.04 2.10 2.06 2r9pA1 PHE 181 H 0.24 0.66 0.38 -0.55 8.34 9.06 2r9pA1 PHE 181 HA 0.00 0.11 0.46 -0.75 4.62 4.44 2r9pA1 PHE 181 HB2 0.00 -0.01 0.14 -0.04 3.15 3.25 2r9pA1 PHE 181 HB3 0.02 0.06 -0.08 -0.04 3.06 3.02 2r9pA1 PHE 181 HD2 0.02 0.03 -0.15 -0.04 7.28 7.15 2r9pA1 PHE 181 HE2 0.00 0.08 -0.26 -0.04 7.38 7.16 2r9pA1 PHE 181 HZ -0.04 -0.06 -0.37 -0.04 7.32 6.81 2r9pA1 CYS 182 H 0.10 0.17 0.13 -0.55 8.50 8.35 2r9pA1 CYS 182 HA -0.09 0.43 1.02 -0.75 4.58 5.19 2r9pA1 CYS 182 HB2 0.01 -0.13 -0.01 -0.04 2.97 2.80 2r9pA1 CYS 182 HB3 -0.01 0.04 -0.16 -0.04 2.97 2.79 2r9pA1 VAL 183 H 0.02 0.56 0.16 -0.55 8.24 8.43 2r9pA1 VAL 183 HA -0.16 0.18 0.75 -0.75 4.13 4.14 2r9pA1 VAL 183 HB -0.69 -0.03 -0.11 -0.04 2.12 1.25 2r9pA1 VAL 183 HG13 -0.23 -0.03 -0.46 -0.04 0.97 0.21 2r9pA1 VAL 183 HG23 -0.61 -0.01 -0.38 -0.04 0.95 -0.09 2r9pA1 GLY 184 H -0.24 0.64 0.12 -0.55 8.43 8.41 2r9pA1 GLY 184 HA2 -0.26 0.04 0.19 -0.51 4.01 3.47 2r9pA1 GLY 184 HA3 -0.01 0.10 0.95 -0.51 4.01 4.54 2r9pA1 PHE 184 H 0.18 0.30 0.14 -0.55 8.34 8.41 2r9pA1 PHE 184 HA 0.02 0.15 0.92 -0.75 4.62 4.95 2r9pA1 PHE 184 HB2 0.03 0.06 0.12 -0.04 3.15 3.32 2r9pA1 PHE 184 HB3 0.02 -0.05 0.05 -0.04 3.06 3.04 2r9pA1 PHE 184 HD2 0.02 0.01 -0.02 -0.04 7.28 7.24 2r9pA1 PHE 184 HE2 0.01 0.00 -0.04 -0.04 7.38 7.32 2r9pA1 PHE 184 HZ 0.02 0.27 0.13 -0.04 7.32 7.70 2r9pA1 LEU 185 H 0.07 0.20 0.13 -0.55 8.37 8.21 2r9pA1 LEU 185 HA 0.07 0.10 0.56 -0.75 4.35 4.32 2r9pA1 LEU 185 HB2 0.04 0.02 0.07 -0.04 1.64 1.74 2r9pA1 LEU 185 HB3 0.03 0.05 0.13 -0.04 1.64 1.81 2r9pA1 LEU 185 HG 0.02 -0.03 0.05 -0.04 1.64 1.63 2r9pA1 LEU 185 HD13 0.01 0.00 0.02 -0.04 0.93 0.92 2r9pA1 LEU 185 HD23 0.01 0.02 -0.10 -0.04 0.89 0.78 2r9pA1 GLU 186 H 0.13 0.06 -0.26 -0.55 8.60 7.99 2r9pA1 GLU 186 HA 0.05 0.08 0.52 -0.75 4.29 4.19 2r9pA1 GLU 186 HB2 0.04 0.02 0.08 -0.04 2.09 2.19 2r9pA1 GLU 186 HB3 0.07 -0.06 0.07 -0.04 1.99 2.02 2r9pA1 GLU 186 HG2 0.14 -0.17 -0.00 -0.04 2.34 2.27 2r9pA1 GLU 186 HG3 0.03 0.33 -0.24 -0.04 2.34 2.42 2r9pA1 GLY 187 H 0.13 0.19 -0.39 -0.55 8.43 7.81 2r9pA1 GLY 187 HA2 0.13 0.11 0.00 -0.51 4.01 3.74 2r9pA1 GLY 187 HA3 0.10 0.13 0.22 -0.51 4.01 3.95 2r9pA1 GLY 188 H 0.10 0.58 0.15 -0.55 8.43 8.71 2r9pA1 GLY 188 HA2 0.04 0.00 0.33 -0.51 4.01 3.87 2r9pA1 GLY 188 HA3 -0.01 0.10 0.38 -0.51 4.01 3.97 2r9pA1 LYS 188 H 0.04 0.12 -0.58 -0.55 8.42 7.44 2r9pA1 LYS 188 HA -0.00 0.49 0.72 -0.75 4.32 4.77 2r9pA1 LYS 188 HB2 -0.29 -0.13 0.03 -0.04 1.87 1.44 2r9pA1 LYS 188 HB3 -0.09 0.05 0.00 -0.04 1.79 1.71 2r9pA1 LYS 188 HG2 -0.16 0.19 -0.27 -0.04 1.46 1.18 2r9pA1 LYS 188 HG3 -0.39 -0.03 -0.20 -0.04 1.46 0.80 2r9pA1 LYS 188 HD2 -0.32 0.01 0.04 -0.04 1.69 1.38 2r9pA1 LYS 188 HD3 -0.22 0.08 0.06 -0.04 1.68 1.56 2r9pA1 LYS 188 HE2 -0.53 -0.03 -0.01 -0.04 2.99 2.38 2r9pA1 LYS 188 HE3 -1.94 -0.07 -0.01 -0.04 2.99 0.94 2r9pA1 ASP 189 H 0.06 0.61 0.20 -0.55 8.40 8.72 2r9pA1 ASP 189 HA 0.13 0.04 0.41 -0.75 4.63 4.46 2r9pA1 ASP 189 HB2 0.11 0.05 -0.45 -0.04 2.71 2.38 2r9pA1 ASP 189 HB3 0.06 0.03 -0.16 -0.04 2.70 2.60 2r9pA1 SER 190 H 0.08 0.07 0.12 -0.55 8.46 8.19 2r9pA1 SER 190 HA 0.03 0.22 0.69 -0.75 4.49 4.68 2r9pA1 SER 190 HB2 0.05 0.01 -0.01 -0.04 3.95 3.97 2r9pA1 SER 190 HB3 0.13 0.02 -0.05 -0.04 3.93 3.98 2r9pA1 CYS 191 H 0.02 0.19 0.05 -0.55 8.50 8.21 2r9pA1 CYS 191 HA 0.01 0.16 0.62 -0.75 4.58 4.62 2r9pA1 CYS 191 HB2 -0.00 0.03 -0.52 -0.04 2.97 2.43 2r9pA1 CYS 191 HB3 -0.03 0.17 -0.10 -0.04 2.97 2.98 2r9pA1 GLN 192 H 0.05 0.18 0.10 -0.55 8.47 8.26 2r9pA1 GLN 192 HA 0.13 0.03 0.53 -0.75 4.36 4.30 2r9pA1 GLN 192 HB2 0.18 0.01 0.15 -0.04 2.15 2.45 2r9pA1 GLN 192 HB3 0.24 0.07 0.01 -0.04 2.02 2.30 2r9pA1 GLN 192 HG2 0.10 0.04 0.04 -0.04 2.40 2.55 2r9pA1 GLN 192 HG3 0.10 0.02 0.07 -0.04 2.39 2.55 2r9pA1 GLN 192 HE21 0.01 0.04 -0.05 -0.04 6.97 6.93 2r9pA1 GLN 192 HE22 0.04 0.03 -0.01 -0.04 7.69 7.71 2r9pA1 ARG 193 H 0.17 0.17 0.19 -0.55 8.46 8.44 2r9pA1 ARG 193 HA 0.16 0.23 0.23 -0.75 4.34 4.20 2r9pA1 ARG 193 HB2 0.30 -0.05 -0.12 -0.04 1.90 1.99 2r9pA1 ARG 193 HB3 0.30 0.13 -0.02 -0.04 1.80 2.17 2r9pA1 ARG 193 HG2 0.19 -0.08 -0.22 -0.04 1.67 1.52 2r9pA1 ARG 193 HG3 0.14 -0.01 -0.30 -0.04 1.67 1.46 2r9pA1 ARG 193 HD2 0.11 -0.03 -0.18 -0.04 3.22 3.08 2r9pA1 ARG 193 HD3 0.05 -0.03 -0.06 -0.04 3.22 3.14 2r9pA1 ASP 194 H 0.11 0.49 -0.28 -0.55 8.40 8.18 2r9pA1 ASP 194 HA 0.09 0.08 0.65 -0.75 4.63 4.70 2r9pA1 ASP 194 HB2 0.06 0.17 0.08 -0.04 2.71 2.97 2r9pA1 ASP 194 HB3 0.06 -0.02 0.00 -0.04 2.70 2.70 2r9pA1 ALA 195 H 0.12 0.01 -0.13 -0.55 8.40 7.85 2r9pA1 ALA 195 HA 0.09 0.06 0.22 -0.75 4.34 3.95 2r9pA1 ALA 195 HB3 0.17 0.03 0.06 -0.04 1.41 1.62 2r9pA1 GLY 196 H 0.02 0.64 0.27 -0.55 8.43 8.82 2r9pA1 GLY 196 HA2 -0.01 -0.13 0.36 -0.51 4.01 3.72 2r9pA1 GLY 196 HA3 -0.03 0.24 0.65 -0.51 4.01 4.36 2r9pA1 GLY 197 H 0.06 0.35 -0.33 -0.55 8.43 7.95 2r9pA1 GLY 197 HA2 0.07 0.07 0.33 -0.51 4.01 3.98 2r9pA1 GLY 197 HA3 0.06 0.19 0.37 -0.51 4.01 4.12 2r9pA1 PRO 198 HA 0.08 0.20 0.49 -0.51 4.44 4.70 2r9pA1 PRO 198 HB2 0.14 -0.03 -0.09 -0.04 2.28 2.27 2r9pA1 PRO 198 HB3 0.14 0.03 0.03 -0.04 2.02 2.19 2r9pA1 PRO 198 HG2 0.18 -0.03 0.13 -0.04 2.03 2.26 2r9pA1 PRO 198 HG3 0.31 0.05 0.07 -0.04 2.03 2.42 2r9pA1 PRO 198 HD2 0.04 0.23 0.28 -0.04 3.68 4.18 2r9pA1 PRO 198 HD3 0.10 0.24 0.22 -0.04 3.65 4.17 2r9pA1 VAL 199 H 0.04 0.57 0.25 -0.55 8.24 8.55 2r9pA1 VAL 199 HA -0.06 0.26 0.59 -0.75 4.13 4.16 2r9pA1 VAL 199 HB -0.05 -0.14 0.13 -0.04 2.12 2.02 2r9pA1 VAL 199 HG13 -0.22 -0.01 -0.24 -0.04 0.97 0.46 2r9pA1 VAL 199 HG23 -0.44 0.02 -0.29 -0.04 0.95 0.20 2r9pA1 VAL 200 H -0.01 0.70 0.18 -0.55 8.24 8.56 2r9pA1 VAL 200 HA -0.05 0.28 0.94 -0.75 4.13 4.55 2r9pA1 VAL 200 HB 0.01 0.05 0.12 -0.04 2.12 2.26 2r9pA1 VAL 200 HG13 -0.08 -0.02 -0.34 -0.04 0.97 0.49 2r9pA1 VAL 200 HG23 -0.31 0.01 -0.24 -0.04 0.95 0.37 2r9pA1 CYS 201 H -0.03 0.76 0.23 -0.55 8.50 8.92 2r9pA1 CYS 201 HA -0.01 0.23 0.90 -0.75 4.58 4.94 2r9pA1 CYS 201 HB2 -0.02 0.03 0.15 -0.04 2.97 3.09 2r9pA1 CYS 201 HB3 -0.02 0.04 -0.04 -0.04 2.97 2.91 2r9pA1 ASN 202 H -0.01 0.25 0.18 -0.55 8.53 8.40 2r9pA1 ASN 202 HA -0.01 0.04 0.35 -0.75 4.76 4.39 2r9pA1 ASN 202 HB2 -0.02 0.12 0.03 -0.04 2.88 2.97 2r9pA1 ASN 202 HB3 -0.01 0.02 0.20 -0.04 2.79 2.95 2r9pA1 ASN 202 HD21 -0.02 -0.02 0.02 -0.04 7.03 6.98 2r9pA1 ASN 202 HD22 -0.02 0.02 -0.03 -0.04 7.74 7.66 2r9pA1 GLY 203 H -0.02 0.06 -0.22 -0.55 8.43 7.70 2r9pA1 GLY 203 HA2 -0.05 0.01 0.25 -0.51 4.01 3.70 2r9pA1 GLY 203 HA3 -0.03 0.12 0.32 -0.51 4.01 3.92 2r9pA1 GLN 204 H -0.04 0.29 -0.63 -0.55 8.47 7.54 2r9pA1 GLN 204 HA -0.05 0.33 0.88 -0.75 4.36 4.75 2r9pA1 GLN 204 HB2 -0.02 -0.03 -0.07 -0.04 2.15 1.98 2r9pA1 GLN 204 HB3 -0.01 0.01 -0.33 -0.04 2.02 1.65 2r9pA1 GLN 204 HG2 -0.02 0.05 -0.28 -0.04 2.40 2.10 2r9pA1 GLN 204 HG3 -0.03 0.17 -0.08 -0.04 2.39 2.41 2r9pA1 GLN 204 HE21 -0.01 -0.08 0.03 -0.04 6.97 6.87 2r9pA1 GLN 204 HE22 -0.01 0.05 -0.03 -0.04 7.69 7.66 2r9pA1 LEU 209 H -0.05 0.80 0.16 -0.55 8.37 8.74 2r9pA1 LEU 209 HA -0.04 0.05 0.53 -0.75 4.35 4.14 2r9pA1 LEU 209 HB2 -0.08 0.03 0.02 -0.04 1.64 1.58 2r9pA1 LEU 209 HB3 0.01 -0.01 0.20 -0.04 1.64 1.80 2r9pA1 LEU 209 HG 0.06 -0.03 -0.19 -0.04 1.64 1.44 2r9pA1 LEU 209 HD13 0.00 0.02 -0.02 -0.04 0.93 0.89 2r9pA1 LEU 209 HD23 0.05 0.00 -0.06 -0.04 0.89 0.85 2r9pA1 GLN 210 H 0.03 0.58 0.53 -0.55 8.47 9.06 2r9pA1 GLN 210 HA 0.06 0.09 0.79 -0.75 4.36 4.55 2r9pA1 GLN 210 HB2 0.09 0.04 0.07 -0.04 2.15 2.30 2r9pA1 GLN 210 HB3 0.03 -0.06 0.05 -0.04 2.02 2.00 2r9pA1 GLN 210 HG2 -0.01 0.11 -0.15 -0.04 2.40 2.31 2r9pA1 GLN 210 HG3 -0.02 -0.04 -0.00 -0.04 2.39 2.29 2r9pA1 GLN 210 HE21 -0.11 0.36 -0.07 -0.04 6.97 7.11 2r9pA1 GLN 210 HE22 -0.06 0.02 -0.08 -0.04 7.69 7.53 2r9pA1 GLY 211 H 0.11 0.33 0.26 -0.55 8.43 8.58 2r9pA1 GLY 211 HA2 0.36 0.54 0.97 -0.51 4.01 5.37 2r9pA1 GLY 211 HA3 0.18 -0.04 0.21 -0.51 4.01 3.85 2r9pA1 VAL 212 H 0.22 0.32 0.22 -0.55 8.24 8.46 2r9pA1 VAL 212 HA 0.12 0.39 0.68 -0.75 4.13 4.56 2r9pA1 VAL 212 HB 0.10 -0.11 0.14 -0.04 2.12 2.22 2r9pA1 VAL 212 HG13 0.05 0.08 -0.29 -0.04 0.97 0.77 2r9pA1 VAL 212 HG23 0.09 0.02 -0.17 -0.04 0.95 0.85 2r9pA1 VAL 213 H 0.16 0.69 -0.00 -0.55 8.24 8.54 2r9pA1 VAL 213 HA -0.04 0.01 0.45 -0.75 4.13 3.79 2r9pA1 VAL 213 HB 0.08 -0.09 -0.00 -0.04 2.12 2.07 2r9pA1 VAL 213 HG13 -0.02 -0.01 -0.32 -0.04 0.97 0.58 2r9pA1 VAL 213 HG23 0.24 0.06 -0.17 -0.04 0.95 1.03 2r9pA1 SER 214 H -0.37 0.36 0.31 -0.55 8.46 8.21 2r9pA1 SER 214 HA 0.27 0.06 0.94 -0.75 4.49 5.01 2r9pA1 SER 214 HB2 0.07 -0.04 0.07 -0.04 3.95 4.01 2r9pA1 SER 214 HB3 -0.09 0.10 0.13 -0.04 3.93 4.03 2r9pA1 TRP 215 H -0.36 0.46 0.33 -0.55 7.97 7.84 2r9pA1 TRP 215 HA -0.15 0.17 0.89 -0.75 4.62 4.78 2r9pA1 TRP 215 HB2 -0.15 0.01 0.10 -0.04 3.23 3.16 2r9pA1 TRP 215 HB3 -0.16 0.02 -0.22 -0.04 3.23 2.83 2r9pA1 TRP 215 HD1 -0.09 -0.08 -0.07 -0.04 7.22 6.94 2r9pA1 TRP 215 HE1 -0.12 -0.02 -0.07 -0.04 10.20 9.95 2r9pA1 TRP 215 HE3 -0.18 0.01 -0.21 -0.04 7.59 7.16 2r9pA1 TRP 215 HZ2 -0.24 0.11 -0.11 -0.04 7.44 7.16 2r9pA1 TRP 215 HZ3 -0.72 -0.01 -0.16 -0.04 7.13 6.20 2r9pA1 TRP 215 HH2 -0.54 0.00 -0.12 -0.04 7.19 6.49 2r9pA1 GLY 216 H 0.25 0.32 0.22 -0.55 8.43 8.68 2r9pA1 GLY 216 HA2 -0.43 0.09 0.27 -0.51 4.01 3.42 2r9pA1 GLY 216 HA3 -0.13 0.14 0.40 -0.51 4.01 3.92 2r9pA1 HIS 217 H 0.35 0.22 0.04 -0.55 8.41 8.48 2r9pA1 HIS 217 HA -0.08 0.00 0.87 -0.75 4.63 4.67 2r9pA1 HIS 217 HB2 0.17 0.05 0.16 -0.04 3.26 3.61 2r9pA1 HIS 217 HB3 -0.11 0.00 0.04 -0.04 3.20 3.09 2r9pA1 HIS 217 HD2 0.32 0.03 -0.35 -0.04 6.97 6.92 2r9pA1 HIS 217 HE1 0.21 0.02 -0.02 -0.04 7.75 7.92 2r9pA1 GLY 219 H -0.41 0.15 0.08 -0.55 8.43 7.71 2r9pA1 GLY 219 HA2 -0.50 0.04 0.31 -0.51 4.01 3.35 2r9pA1 GLY 219 HA3 -1.88 0.08 0.55 -0.51 4.01 2.25 2r9pA1 CYS 220 H -0.13 0.31 0.13 -0.55 8.50 8.27 2r9pA1 CYS 220 HA -0.04 0.23 0.78 -0.75 4.58 4.79 2r9pA1 CYS 220 HB2 0.06 -0.01 -0.04 -0.04 2.97 2.94 2r9pA1 CYS 220 HB3 0.02 0.12 -0.16 -0.04 2.97 2.91 2r9pA1 ALA 221 H 0.08 0.22 -0.02 -0.55 8.40 8.13 2r9pA1 ALA 221 HA 0.14 0.11 0.11 -0.75 4.34 3.95 2r9pA1 ALA 221 HB3 0.12 -0.02 -0.18 -0.04 1.41 1.29 2r9pA1 TRP 221 H 0.32 0.13 -0.44 -0.55 7.97 7.44 2r9pA1 TRP 221 HA 0.04 0.07 0.68 -0.75 4.62 4.66 2r9pA1 TRP 221 HB2 0.07 0.15 -0.01 -0.04 3.23 3.40 2r9pA1 TRP 221 HB3 0.04 0.07 -0.01 -0.04 3.23 3.29 2r9pA1 TRP 221 HD1 0.06 0.09 -0.29 -0.04 7.22 7.04 2r9pA1 TRP 221 HE1 0.09 0.07 0.03 -0.04 10.20 10.35 2r9pA1 TRP 221 HE3 0.07 0.09 -0.06 -0.04 7.59 7.64 2r9pA1 TRP 221 HZ2 0.08 -0.01 0.01 -0.04 7.44 7.49 2r9pA1 TRP 221 HZ3 0.04 0.01 -0.05 -0.04 7.13 7.09 2r9pA1 TRP 221 HH2 0.04 -0.01 -0.02 -0.04 7.19 7.15 2r9pA1 LYS 222 H 0.12 0.10 0.09 -0.55 8.42 8.17 2r9pA1 LYS 222 HA 0.10 0.08 0.21 -0.75 4.32 3.95 2r9pA1 LYS 222 HB2 0.02 -0.04 0.13 -0.04 1.87 1.94 2r9pA1 LYS 222 HB3 0.04 -0.01 0.01 -0.04 1.79 1.79 2r9pA1 LYS 222 HG2 0.04 0.06 0.07 -0.04 1.46 1.59 2r9pA1 LYS 222 HG3 0.04 0.24 -0.01 -0.04 1.46 1.69 2r9pA1 LYS 222 HD2 0.01 -0.01 0.04 -0.04 1.69 1.68 2r9pA1 LYS 222 HD3 -0.01 -0.04 0.03 -0.04 1.68 1.63 2r9pA1 LYS 222 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 2r9pA1 LYS 222 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 2r9pA1 ASN 223 H 0.07 0.58 0.26 -0.55 8.53 8.89 2r9pA1 ASN 223 HA 0.01 -0.10 0.39 -0.75 4.76 4.31 2r9pA1 ASN 223 HB2 0.02 0.18 -0.26 -0.04 2.88 2.78 2r9pA1 ASN 223 HB3 -0.02 0.01 0.19 -0.04 2.79 2.93 2r9pA1 ASN 223 HD21 0.01 -0.05 -0.05 -0.04 7.03 6.91 2r9pA1 ASN 223 HD22 0.02 0.04 -0.12 -0.04 7.74 7.64 2r9pA1 ARG 224 H 0.08 0.25 -0.74 -0.55 8.46 7.50 2r9pA1 ARG 224 HA -0.33 0.19 0.69 -0.75 4.34 4.13 2r9pA1 ARG 224 HB2 0.18 -0.07 -0.02 -0.04 1.90 1.95 2r9pA1 ARG 224 HB3 0.08 -0.15 0.13 -0.04 1.80 1.82 2r9pA1 ARG 224 HG2 0.12 0.19 -0.39 -0.04 1.67 1.54 2r9pA1 ARG 224 HG3 0.30 -0.10 -0.06 -0.04 1.67 1.78 2r9pA1 ARG 224 HD2 -0.28 -0.20 0.05 -0.04 3.22 2.75 2r9pA1 ARG 224 HD3 -0.57 0.29 0.14 -0.04 3.22 3.03 2r9pA1 PRO 225 HA 0.08 0.03 0.50 -0.51 4.44 4.54 2r9pA1 PRO 225 HB2 0.03 0.15 -0.22 -0.04 2.28 2.19 2r9pA1 PRO 225 HB3 0.04 -0.12 -0.22 -0.04 2.02 1.69 2r9pA1 PRO 225 HG2 0.12 0.07 -0.17 -0.04 2.03 2.00 2r9pA1 PRO 225 HG3 0.03 -0.05 -0.21 -0.04 2.03 1.76 2r9pA1 PRO 225 HD2 -0.06 0.25 -0.19 -0.04 3.68 3.64 2r9pA1 PRO 225 HD3 0.02 -0.00 -0.24 -0.04 3.65 3.38 2r9pA1 GLY 226 H 0.05 0.06 0.24 -0.55 8.43 8.24 2r9pA1 GLY 226 HA2 -0.30 0.11 0.63 -0.51 4.01 3.93 2r9pA1 GLY 226 HA3 -0.17 -0.06 0.36 -0.51 4.01 3.63 2r9pA1 VAL 227 H -0.86 0.73 0.45 -0.55 8.24 8.02 2r9pA1 VAL 227 HA -0.50 0.22 0.89 -0.75 4.13 3.98 2r9pA1 VAL 227 HB -2.10 -0.08 0.08 -0.04 2.12 -0.02 2r9pA1 VAL 227 HG13 -0.51 -0.00 -0.10 -0.04 0.97 0.31 2r9pA1 VAL 227 HG23 -1.80 0.02 -0.12 -0.04 0.95 -0.99 2r9pA1 TYR 228 H -0.26 0.70 0.41 -0.55 8.29 8.59 2r9pA1 TYR 228 HA -0.14 0.19 0.96 -0.75 4.56 4.82 2r9pA1 TYR 228 HB2 -0.96 0.03 -0.06 -0.04 3.06 2.03 2r9pA1 TYR 228 HB3 -0.24 -0.05 -0.10 -0.04 2.98 2.55 2r9pA1 TYR 228 HD2 -0.30 0.09 -0.37 -0.04 7.15 6.53 2r9pA1 TYR 228 HE2 -0.15 0.11 -0.11 -0.04 6.85 6.66 2r9pA1 THR 229 H 0.13 0.49 0.30 -0.55 8.28 8.65 2r9pA1 THR 229 HA 0.23 0.31 0.94 -0.75 4.39 5.12 2r9pA1 THR 229 HB 0.12 -0.07 0.14 -0.04 4.32 4.47 2r9pA1 THR 229 HG23 0.06 -0.02 -0.22 -0.04 1.22 1.01 2r9pA1 LYS 230 H 0.30 0.64 0.24 -0.55 8.42 9.04 2r9pA1 LYS 230 HA 0.19 0.23 0.70 -0.75 4.32 4.68 2r9pA1 LYS 230 HB2 0.12 -0.02 0.20 -0.04 1.87 2.14 2r9pA1 LYS 230 HB3 -0.01 -0.11 0.07 -0.04 1.79 1.70 2r9pA1 LYS 230 HG2 -0.34 0.01 -0.11 -0.04 1.46 0.97 2r9pA1 LYS 230 HG3 0.24 0.01 -0.41 -0.04 1.46 1.26 2r9pA1 LYS 230 HD2 0.00 0.03 0.04 -0.04 1.69 1.72 2r9pA1 LYS 230 HD3 -0.13 -0.05 -0.02 -0.04 1.68 1.44 2r9pA1 LYS 230 HE2 0.06 -0.02 -0.17 -0.04 2.99 2.82 2r9pA1 LYS 230 HE3 0.09 -0.01 -0.25 -0.04 2.99 2.78 2r9pA1 VAL 231 H 0.20 0.67 0.19 -0.55 8.24 8.74 2r9pA1 VAL 231 HA 0.31 0.03 0.15 -0.75 4.13 3.86 2r9pA1 VAL 231 HB 0.14 0.16 0.01 -0.04 2.12 2.40 2r9pA1 VAL 231 HG13 0.14 -0.02 -0.09 -0.04 0.97 0.96 2r9pA1 VAL 231 HG23 0.15 0.03 -0.34 -0.04 0.95 0.76 2r9pA1 TYR 232 H 0.17 0.15 -0.18 -0.55 8.29 7.88 2r9pA1 TYR 232 HA 0.02 0.12 0.21 -0.75 4.56 4.15 2r9pA1 TYR 232 HB2 -0.05 0.10 -0.05 -0.04 3.06 3.02 2r9pA1 TYR 232 HB3 -0.08 -0.04 -0.04 -0.04 2.98 2.79 2r9pA1 TYR 232 HD2 -0.05 0.03 -0.32 -0.04 7.15 6.77 2r9pA1 TYR 232 HE2 -0.04 0.07 -0.23 -0.04 6.85 6.60 2r9pA1 ASN 233 H 0.03 0.22 -0.47 -0.55 8.53 7.77 2r9pA1 ASN 233 HA -0.31 0.05 0.49 -0.75 4.76 4.23 2r9pA1 ASN 233 HB2 -0.34 0.27 0.09 -0.04 2.88 2.86 2r9pA1 ASN 233 HB3 -0.59 -0.07 0.08 -0.04 2.79 2.16 2r9pA1 ASN 233 HD21 -0.03 0.10 0.09 -0.04 7.03 7.15 2r9pA1 ASN 233 HD22 -0.11 -0.11 -0.01 -0.04 7.74 7.47 2r9pA1 TYR 234 H 0.06 0.78 -0.38 -0.55 8.29 8.20 2r9pA1 TYR 234 HA 0.11 0.07 0.77 -0.75 4.56 4.76 2r9pA1 TYR 234 HB2 0.18 0.14 0.02 -0.04 3.06 3.37 2r9pA1 TYR 234 HB3 0.46 -0.10 0.08 -0.04 2.98 3.37 2r9pA1 TYR 234 HD2 -0.07 0.05 -0.06 -0.04 7.15 7.03 2r9pA1 TYR 234 HE2 -0.53 0.01 -0.06 -0.04 6.85 6.23 2r9pA1 VAL 235 H -0.12 0.43 -0.14 -0.55 8.24 7.86 2r9pA1 VAL 235 HA 0.03 0.08 0.28 -0.75 4.13 3.76 2r9pA1 VAL 235 HB -0.22 0.09 0.16 -0.04 2.12 2.11 2r9pA1 VAL 235 HG13 -0.05 -0.01 -0.09 -0.04 0.97 0.78 2r9pA1 VAL 235 HG23 -0.00 0.05 0.03 -0.04 0.95 0.99 2r9pA1 ASP 236 H -0.03 0.15 -0.16 -0.55 8.40 7.81 2r9pA1 ASP 236 HA -0.02 0.08 0.33 -0.75 4.63 4.27 2r9pA1 ASP 236 HB2 0.03 -0.00 0.06 -0.04 2.71 2.75 2r9pA1 ASP 236 HB3 0.03 0.02 -0.07 -0.04 2.70 2.64 2r9pA1 TRP 237 H 0.29 0.09 -0.21 -0.55 7.97 7.60 2r9pA1 TRP 237 HA -0.00 0.04 0.40 -0.75 4.62 4.30 2r9pA1 TRP 237 HB2 0.15 -0.01 0.09 -0.04 3.23 3.42 2r9pA1 TRP 237 HB3 0.22 0.06 0.09 -0.04 3.23 3.56 2r9pA1 TRP 237 HD1 -0.03 -0.01 0.02 -0.04 7.22 7.16 2r9pA1 TRP 237 HE1 -0.12 0.05 -0.01 -0.04 10.20 10.08 2r9pA1 TRP 237 HE3 0.18 0.04 -0.12 -0.04 7.59 7.65 2r9pA1 TRP 237 HZ2 -0.01 0.15 -0.27 -0.04 7.44 7.28 2r9pA1 TRP 237 HZ3 0.02 -0.01 -0.23 -0.04 7.13 6.86 2r9pA1 TRP 237 HH2 0.06 0.07 -0.15 -0.04 7.19 7.13 2r9pA1 ILE 238 H 0.15 0.66 -0.25 -0.55 8.25 8.27 2r9pA1 ILE 238 HA -0.63 0.01 0.34 -0.75 4.18 3.14 2r9pA1 ILE 238 HB -0.04 0.15 0.10 -0.04 1.89 2.06 2r9pA1 ILE 238 HG12 0.11 -0.07 -0.06 -0.04 1.49 1.43 2r9pA1 ILE 238 HG13 0.35 0.20 0.02 -0.04 1.21 1.73 2r9pA1 ILE 238 HG23 -0.20 -0.02 -0.14 -0.04 0.93 0.53 2r9pA1 ILE 238 HD13 0.13 -0.02 -0.08 -0.04 0.88 0.87 2r9pA1 LYS 239 H -0.12 0.56 -0.05 -0.55 8.42 8.26 2r9pA1 LYS 239 HA -0.22 0.02 0.50 -0.75 4.32 3.87 2r9pA1 LYS 239 HB2 -0.08 0.07 0.20 -0.04 1.87 2.02 2r9pA1 LYS 239 HB3 -0.10 -0.04 -0.01 -0.04 1.79 1.60 2r9pA1 LYS 239 HG2 -0.11 -0.02 0.04 -0.04 1.46 1.32 2r9pA1 LYS 239 HG3 -0.07 0.07 0.03 -0.04 1.46 1.45 2r9pA1 LYS 239 HD2 -0.05 -0.02 -0.02 -0.04 1.69 1.57 2r9pA1 LYS 239 HD3 -0.06 -0.02 -0.01 -0.04 1.68 1.55 2r9pA1 LYS 239 HE2 -0.05 -0.00 -0.01 -0.04 2.99 2.89 2r9pA1 LYS 239 HE3 -0.03 0.01 -0.01 -0.04 2.99 2.92 2r9pA1 ASP 240 H -0.15 0.68 -0.02 -0.55 8.40 8.36 2r9pA1 ASP 240 HA -0.13 -0.01 0.35 -0.75 4.63 4.08 2r9pA1 ASP 240 HB2 -0.14 0.09 0.14 -0.04 2.71 2.76 2r9pA1 ASP 240 HB3 -0.08 -0.04 -0.00 -0.04 2.70 2.54 2r9pA1 THR 241 H -0.52 0.60 -0.24 -0.55 8.28 7.56 2r9pA1 THR 241 HA -0.32 0.00 0.31 -0.75 4.39 3.63 2r9pA1 THR 241 HB -0.97 0.07 0.12 -0.04 4.32 3.50 2r9pA1 THR 241 HG23 -0.53 -0.01 -0.22 -0.04 1.22 0.42 2r9pA1 ILE 242 H -0.66 0.56 -0.17 -0.55 8.25 7.43 2r9pA1 ILE 242 HA -1.21 0.05 0.44 -0.75 4.18 2.71 2r9pA1 ILE 242 HB -0.55 0.13 0.16 -0.04 1.89 1.58 2r9pA1 ILE 242 HG12 -3.03 -0.06 -0.05 -0.04 1.49 -1.69 2r9pA1 ILE 242 HG13 -1.21 0.09 0.05 -0.04 1.21 0.09 2r9pA1 ILE 242 HG23 -0.43 -0.03 -0.11 -0.04 0.93 0.31 2r9pA1 ILE 242 HD13 -0.52 -0.04 -0.11 -0.04 0.88 0.17 2r9pA1 ALA 243 H -0.26 0.48 -0.34 -0.55 8.40 7.74 2r9pA1 ALA 243 HA -0.07 0.03 0.51 -0.75 4.34 4.05 2r9pA1 ALA 243 HB3 -0.09 -0.01 0.06 -0.04 1.41 1.34 2r9pA1 ALA 244 H -0.13 0.57 -0.06 -0.55 8.40 8.24 2r9pA1 ALA 244 HA -0.02 -0.02 0.36 -0.75 4.34 3.91 2r9pA1 ALA 244 HB3 -0.05 -0.01 0.08 -0.04 1.41 1.39 2r9pA1 ASN 245 H 0.02 0.15 -1.12 -0.55 8.53 7.03 2r9pA1 ASN 245 HA 0.11 0.17 0.82 -0.75 4.76 5.10 2r9pA1 ASN 245 HB2 0.26 0.31 0.04 -0.04 2.88 3.44 2r9pA1 ASN 245 HB3 0.44 -0.09 0.13 -0.04 2.79 3.24 2r9pA1 ASN 245 HD21 0.06 -0.09 -0.11 -0.04 7.03 6.85 2r9pA1 ASN 245 HD22 -0.01 0.27 -0.05 -0.04 7.74 7.91 2r9pA1 SER 246 H 0.06 0.21 -0.26 -0.55 8.46 7.93 2r9pA1 SER 246 HA 0.14 0.17 0.56 -0.75 4.49 4.61 2r9pA1 SER 246 HB2 0.04 0.02 0.08 -0.04 3.95 4.04 2r9pA1 SER 246 HB3 0.05 -0.05 0.07 -0.04 3.93 3.96