============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. HIS 6 0.900 20.206 7.506 26.255 -99.200 -91.000 PHE 8 1.000 18.117 4.227 23.028 -99.200 -91.000 TYR 19 0.840 20.329 12.410 17.469 -99.200 -91.000 TYR 33 0.840 11.122 15.984 30.377 -99.200 -91.000 TYR 43 0.840 18.711 2.793 10.198 -99.200 -91.000 TYR 57 0.840 13.142 0.708 2.991 -99.200 -91.000 PHE 75 1.000 20.294 4.093 28.456 -99.200 -91.000 TYR 89 0.840 10.689 12.487 9.272 -99.200 -91.000 TYR 110 0.840 13.415 -8.818 11.474 -99.200 -91.000 PHE 130 1.000 7.108 4.082 15.965 -99.200 -91.000 PHE 136 1.000 -0.748 6.129 9.380 -99.200 -91.000 TYR 142 0.840 -0.021 1.818 16.968 -99.200 -91.000 PHE 152 1.000 7.829 1.756 1.368 -99.200 -91.000 PHE 159 1.000 0.798 -5.097 14.265 -99.200 -91.000 TYR 170 0.840 2.296 12.496 15.350 -99.200 -91.000 TYR 177 0.840 8.206 8.212 -0.367 -99.200 -91.000 HIS 187 0.900 8.107 10.332 3.981 -99.200 -91.000 TYR 190 0.840 4.543 13.384 7.955 -99.200 -91.000 TYR 194 0.840 0.785 15.701 12.278 -99.200 -91.000 PHE 201 1.000 2.043 9.773 23.351 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bs9A1 SER 1 HA -0.01 -0.10 0.20 -0.75 4.49 3.82 1bs9A1 SER 1 HB2 0.00 -0.07 0.04 -0.04 3.95 3.88 1bs9A1 SER 1 HB3 0.01 -0.06 0.01 -0.04 3.93 3.85 1bs9A1 CYS 2 H -0.02 0.02 0.08 -0.55 8.50 8.03 1bs9A1 CYS 2 HA 0.00 0.07 0.55 -0.75 4.58 4.45 1bs9A1 CYS 2 HB2 -0.03 -0.08 0.07 -0.04 2.97 2.89 1bs9A1 CYS 2 HB3 -0.03 0.13 -0.01 -0.04 2.97 3.01 1bs9A1 PRO 3 HA 0.04 0.10 0.55 -0.51 4.44 4.62 1bs9A1 PRO 3 HB2 0.07 -0.00 0.13 -0.04 2.28 2.44 1bs9A1 PRO 3 HB3 0.07 0.11 0.15 -0.04 2.02 2.30 1bs9A1 PRO 3 HG2 0.18 0.00 -0.23 -0.04 2.03 1.94 1bs9A1 PRO 3 HG3 0.12 -0.04 0.03 -0.04 2.03 2.11 1bs9A1 PRO 3 HD2 0.17 0.04 0.15 -0.04 3.68 4.00 1bs9A1 PRO 3 HD3 0.08 0.18 0.20 -0.04 3.65 4.07 1bs9A1 ALA 4 H 0.04 0.14 0.11 -0.55 8.40 8.14 1bs9A1 ALA 4 HA 0.03 0.15 0.61 -0.75 4.34 4.37 1bs9A1 ALA 4 HB3 0.01 0.00 0.09 -0.04 1.41 1.47 1bs9A1 ILE 5 H 0.03 0.12 -0.03 -0.55 8.25 7.82 1bs9A1 ILE 5 HA 0.01 0.40 0.91 -0.75 4.18 4.74 1bs9A1 ILE 5 HB -0.08 -0.08 0.03 -0.04 1.89 1.72 1bs9A1 ILE 5 HG12 -0.21 0.07 -0.08 -0.04 1.49 1.23 1bs9A1 ILE 5 HG13 -0.11 -0.07 -0.62 -0.04 1.21 0.37 1bs9A1 ILE 5 HG23 -0.14 -0.01 -0.23 -0.04 0.93 0.51 1bs9A1 ILE 5 HD13 -0.56 -0.00 -0.10 -0.04 0.88 0.17 1bs9A1 HIS 6 H 0.06 0.73 0.31 -0.55 8.41 8.97 1bs9A1 HIS 6 HA -0.17 0.28 0.96 -0.75 4.63 4.95 1bs9A1 HIS 6 HB2 -0.14 0.03 -0.19 -0.04 3.26 2.93 1bs9A1 HIS 6 HB3 -0.41 0.01 -0.04 -0.04 3.20 2.73 1bs9A1 HIS 6 HD2 -1.78 -0.04 -0.22 -0.04 6.97 4.89 1bs9A1 HIS 6 HE1 -0.27 -0.02 -0.29 -0.04 7.75 7.12 1bs9A1 VAL 7 H -0.63 0.57 0.46 -0.55 8.24 8.08 1bs9A1 VAL 7 HA -0.14 0.29 1.10 -0.75 4.13 4.63 1bs9A1 VAL 7 HB -0.21 -0.09 0.08 -0.04 2.12 1.86 1bs9A1 VAL 7 HG13 -0.04 -0.03 -0.19 -0.04 0.97 0.67 1bs9A1 VAL 7 HG23 -0.09 0.03 -0.18 -0.04 0.95 0.67 1bs9A1 PHE 8 H 0.13 0.73 0.46 -0.55 8.34 9.11 1bs9A1 PHE 8 HA -0.07 0.33 1.08 -0.75 4.62 5.20 1bs9A1 PHE 8 HB2 -0.01 -0.04 0.19 -0.04 3.15 3.24 1bs9A1 PHE 8 HB3 -0.01 -0.06 -0.01 -0.04 3.06 2.94 1bs9A1 PHE 8 HD2 -0.03 0.03 -0.10 -0.04 7.28 7.14 1bs9A1 PHE 8 HE2 0.03 0.05 -0.18 -0.04 7.38 7.24 1bs9A1 PHE 8 HZ 0.03 0.06 -0.12 -0.04 7.32 7.26 1bs9A1 GLY 9 H 0.22 0.55 0.38 -0.55 8.43 9.02 1bs9A1 GLY 9 HA2 0.19 0.37 1.12 -0.51 4.01 5.18 1bs9A1 GLY 9 HA3 0.35 -0.07 0.28 -0.51 4.01 4.06 1bs9A1 ALA 10 H 0.15 0.55 0.43 -0.55 8.40 8.99 1bs9A1 ALA 10 HA 0.13 0.18 1.09 -0.75 4.34 4.99 1bs9A1 ALA 10 HB3 -0.02 0.01 0.08 -0.04 1.41 1.44 1bs9A1 ARG 11 H 0.21 0.29 0.18 -0.55 8.46 8.58 1bs9A1 ARG 11 HA 0.15 -0.01 0.57 -0.75 4.34 4.29 1bs9A1 ARG 11 HB2 0.05 -0.20 -0.08 -0.04 1.90 1.63 1bs9A1 ARG 11 HB3 0.07 0.14 -0.31 -0.04 1.80 1.66 1bs9A1 ARG 11 HG2 0.11 -0.08 -0.02 -0.04 1.67 1.64 1bs9A1 ARG 11 HG3 0.01 0.15 -0.29 -0.04 1.67 1.51 1bs9A1 ARG 11 HD2 -0.01 0.03 -0.37 -0.04 3.22 2.82 1bs9A1 ARG 11 HD3 -0.02 0.06 -0.06 -0.04 3.22 3.16 1bs9A1 GLU 12 H 0.10 -0.03 0.22 -0.55 8.60 8.34 1bs9A1 GLU 12 HA 0.20 0.00 0.72 -0.75 4.29 4.45 1bs9A1 GLU 12 HB2 0.20 -0.07 0.17 -0.04 2.09 2.35 1bs9A1 GLU 12 HB3 0.26 -0.01 0.08 -0.04 1.99 2.28 1bs9A1 GLU 12 HG2 0.05 0.10 -0.23 -0.04 2.34 2.21 1bs9A1 GLU 12 HG3 0.06 0.07 0.00 -0.04 2.34 2.43 1bs9A1 THR 13 H 0.14 -0.01 0.20 -0.55 8.28 8.06 1bs9A1 THR 13 HA 0.02 0.13 0.11 -0.75 4.39 3.89 1bs9A1 THR 13 HB 0.08 0.00 0.07 -0.04 4.32 4.43 1bs9A1 THR 13 HG23 0.09 0.01 -0.31 -0.04 1.22 0.97 1bs9A1 THR 14 H -0.03 0.81 0.35 -0.55 8.28 8.87 1bs9A1 THR 14 HA -0.03 0.09 0.40 -0.75 4.39 4.10 1bs9A1 THR 14 HB -0.01 -0.03 0.16 -0.04 4.32 4.40 1bs9A1 THR 14 HG23 0.01 -0.06 -0.14 -0.04 1.22 0.99 1bs9A1 ALA 15 H -0.01 0.31 -0.50 -0.55 8.40 7.66 1bs9A1 ALA 15 HA -0.01 -0.01 0.51 -0.75 4.34 4.07 1bs9A1 ALA 15 HB3 -0.00 -0.03 0.04 -0.04 1.41 1.37 1bs9A1 SER 16 H -0.01 -0.01 0.14 -0.55 8.46 8.03 1bs9A1 SER 16 HA -0.03 0.15 0.44 -0.75 4.49 4.31 1bs9A1 SER 16 HB2 -0.01 -0.09 0.07 -0.04 3.95 3.89 1bs9A1 SER 16 HB3 -0.02 0.09 0.10 -0.04 3.93 4.07 1bs9A1 PRO 17 HA -0.05 0.04 0.46 -0.51 4.44 4.37 1bs9A1 PRO 17 HB2 -0.03 -0.01 0.09 -0.04 2.28 2.28 1bs9A1 PRO 17 HB3 -0.04 0.03 0.11 -0.04 2.02 2.08 1bs9A1 PRO 17 HG2 -0.03 0.03 0.10 -0.04 2.03 2.08 1bs9A1 PRO 17 HG3 -0.05 0.11 0.10 -0.04 2.03 2.15 1bs9A1 PRO 17 HD2 -0.03 0.05 0.21 -0.04 3.68 3.88 1bs9A1 PRO 17 HD3 -0.04 0.18 0.22 -0.04 3.65 3.98 1bs9A1 GLY 18 H -0.08 0.26 0.22 -0.55 8.43 8.27 1bs9A1 GLY 18 HA2 -0.26 0.04 0.30 -0.51 4.01 3.57 1bs9A1 GLY 18 HA3 -0.08 0.11 0.78 -0.51 4.01 4.31 1bs9A1 TYR 19 H 0.07 0.18 0.11 -0.55 8.29 8.09 1bs9A1 TYR 19 HA 0.04 0.16 0.34 -0.75 4.56 4.35 1bs9A1 TYR 19 HB2 0.00 0.06 0.01 -0.04 3.06 3.09 1bs9A1 TYR 19 HB3 0.02 -0.12 -0.21 -0.04 2.98 2.63 1bs9A1 TYR 19 HD2 0.01 -0.03 -0.08 -0.04 7.15 7.01 1bs9A1 TYR 19 HE2 -0.03 0.11 -0.23 -0.04 6.85 6.66 1bs9A1 GLY 20 H 0.07 0.18 -0.11 -0.55 8.43 8.02 1bs9A1 GLY 20 HA2 0.01 0.12 0.31 -0.51 4.01 3.94 1bs9A1 GLY 20 HA3 0.02 -0.07 0.52 -0.51 4.01 3.97 1bs9A1 SER 21 H -0.13 0.10 0.25 -0.55 8.46 8.14 1bs9A1 SER 21 HA -0.15 0.13 0.43 -0.75 4.49 4.15 1bs9A1 SER 21 HB2 -1.16 -0.02 0.13 -0.04 3.95 2.86 1bs9A1 SER 21 HB3 -0.86 -0.01 0.17 -0.04 3.93 3.18 1bs9A1 SER 22 H 0.08 0.44 -0.27 -0.55 8.46 8.16 1bs9A1 SER 22 HA 0.19 0.06 0.61 -0.75 4.49 4.60 1bs9A1 SER 22 HB2 0.17 -0.00 -0.04 -0.04 3.95 4.04 1bs9A1 SER 22 HB3 0.21 0.04 -0.00 -0.04 3.93 4.14 1bs9A1 SER 23 H 0.04 0.48 -0.47 -0.55 8.46 7.97 1bs9A1 SER 23 HA -0.13 0.03 0.24 -0.75 4.49 3.87 1bs9A1 SER 23 HB2 -0.04 0.02 -0.02 -0.04 3.95 3.87 1bs9A1 SER 23 HB3 0.06 0.06 0.02 -0.04 3.93 4.02 1bs9A1 THR 24 H 0.00 0.18 -0.37 -0.55 8.28 7.54 1bs9A1 THR 24 HA -0.01 0.10 0.31 -0.75 4.39 4.03 1bs9A1 THR 24 HB 0.04 -0.03 0.05 -0.04 4.32 4.34 1bs9A1 THR 24 HG23 0.01 0.02 -0.15 -0.04 1.22 1.06 1bs9A1 VAL 25 H 0.05 0.16 -0.19 -0.55 8.24 7.70 1bs9A1 VAL 25 HA 0.03 0.16 0.39 -0.75 4.13 3.95 1bs9A1 VAL 25 HB 0.06 0.06 0.01 -0.04 2.12 2.21 1bs9A1 VAL 25 HG13 0.07 -0.01 -0.03 -0.04 0.97 0.96 1bs9A1 VAL 25 HG23 0.07 0.02 -0.18 -0.04 0.95 0.81 1bs9A1 VAL 26 H -0.02 0.45 -0.13 -0.55 8.24 7.98 1bs9A1 VAL 26 HA -0.06 0.07 0.31 -0.75 4.13 3.70 1bs9A1 VAL 26 HB -0.29 -0.02 -0.01 -0.04 2.12 1.77 1bs9A1 VAL 26 HG13 -0.45 0.01 -0.26 -0.04 0.97 0.23 1bs9A1 VAL 26 HG23 -0.02 0.02 -0.14 -0.04 0.95 0.78 1bs9A1 ASN 27 H -0.10 0.64 -0.21 -0.55 8.53 8.32 1bs9A1 ASN 27 HA -0.09 0.04 0.35 -0.75 4.76 4.30 1bs9A1 ASN 27 HB2 -0.06 0.13 0.06 -0.04 2.88 2.98 1bs9A1 ASN 27 HB3 -0.05 -0.02 -0.03 -0.04 2.79 2.65 1bs9A1 ASN 27 HD21 -0.07 -0.08 -0.06 -0.04 7.03 6.78 1bs9A1 ASN 27 HD22 -0.05 -0.01 -0.12 -0.04 7.74 7.51 1bs9A1 GLY 28 H -0.02 0.30 -0.39 -0.55 8.43 7.78 1bs9A1 GLY 28 HA2 -0.01 0.02 0.39 -0.51 4.01 3.90 1bs9A1 GLY 28 HA3 0.01 0.02 0.28 -0.51 4.01 3.81 1bs9A1 VAL 29 H 0.01 0.48 -0.16 -0.55 8.24 8.03 1bs9A1 VAL 29 HA 0.14 0.05 0.43 -0.75 4.13 3.99 1bs9A1 VAL 29 HB 0.01 0.09 0.07 -0.04 2.12 2.24 1bs9A1 VAL 29 HG13 0.07 0.01 -0.20 -0.04 0.97 0.80 1bs9A1 VAL 29 HG23 0.06 0.03 -0.05 -0.04 0.95 0.94 1bs9A1 LEU 30 H -0.02 0.50 -0.15 -0.55 8.37 8.17 1bs9A1 LEU 30 HA 0.04 0.10 0.29 -0.75 4.35 4.02 1bs9A1 LEU 30 HB2 -0.04 0.01 0.03 -0.04 1.64 1.60 1bs9A1 LEU 30 HB3 -0.02 -0.01 -0.11 -0.04 1.64 1.46 1bs9A1 LEU 30 HG -0.08 0.15 -0.08 -0.04 1.64 1.58 1bs9A1 LEU 30 HD13 -0.10 -0.05 -0.14 -0.04 0.93 0.60 1bs9A1 LEU 30 HD23 -0.04 0.03 -0.34 -0.04 0.89 0.49 1bs9A1 SER 31 H -0.01 0.47 -0.36 -0.55 8.46 8.01 1bs9A1 SER 31 HA -0.01 0.09 0.58 -0.75 4.49 4.40 1bs9A1 SER 31 HB2 -0.02 0.00 0.05 -0.04 3.95 3.94 1bs9A1 SER 31 HB3 -0.02 0.00 0.05 -0.04 3.93 3.92 1bs9A1 ALA 32 H -0.01 0.33 -0.35 -0.55 8.40 7.83 1bs9A1 ALA 32 HA -0.17 0.02 0.57 -0.75 4.34 4.02 1bs9A1 ALA 32 HB3 -0.19 -0.02 0.08 -0.04 1.41 1.24 1bs9A1 TYR 33 H 0.07 0.30 -0.47 -0.55 8.29 7.64 1bs9A1 TYR 33 HA -0.00 0.17 0.81 -0.75 4.56 4.78 1bs9A1 TYR 33 HB2 -0.01 0.03 0.08 -0.04 3.06 3.11 1bs9A1 TYR 33 HB3 -0.00 -0.03 0.02 -0.04 2.98 2.94 1bs9A1 TYR 33 HD2 -0.01 0.06 -0.06 -0.04 7.15 7.10 1bs9A1 TYR 33 HE2 -0.01 -0.05 -0.11 -0.04 6.85 6.65 1bs9A1 PRO 34 HA 0.03 0.06 0.51 -0.51 4.44 4.53 1bs9A1 PRO 34 HB2 0.02 -0.01 0.07 -0.04 2.28 2.32 1bs9A1 PRO 34 HB3 0.01 -0.03 0.10 -0.04 2.02 2.06 1bs9A1 PRO 34 HG2 -0.01 -0.02 0.04 -0.04 2.03 2.00 1bs9A1 PRO 34 HG3 -0.01 0.08 0.02 -0.04 2.03 2.08 1bs9A1 PRO 34 HD2 0.00 0.07 0.11 -0.04 3.68 3.82 1bs9A1 PRO 34 HD3 -0.05 0.26 -0.44 -0.04 3.65 3.38 1bs9A1 GLY 35 H 0.03 0.12 0.22 -0.55 8.43 8.25 1bs9A1 GLY 35 HA2 0.03 -0.05 0.40 -0.51 4.01 3.88 1bs9A1 GLY 35 HA3 0.04 0.12 0.73 -0.51 4.01 4.38 1bs9A1 SER 36 H 0.06 0.55 -0.18 -0.55 8.46 8.34 1bs9A1 SER 36 HA 0.04 0.08 0.68 -0.75 4.49 4.54 1bs9A1 SER 36 HB2 -0.00 -0.01 0.01 -0.04 3.95 3.92 1bs9A1 SER 36 HB3 0.05 -0.02 0.09 -0.04 3.93 4.01 1bs9A1 THR 37 H 0.05 0.44 0.40 -0.55 8.28 8.62 1bs9A1 THR 37 HA 0.01 0.16 0.94 -0.75 4.39 4.75 1bs9A1 THR 37 HB 0.09 -0.06 0.15 -0.04 4.32 4.46 1bs9A1 THR 37 HG23 0.06 0.04 -0.12 -0.04 1.22 1.16 1bs9A1 ALA 38 H -0.03 0.27 0.25 -0.55 8.40 8.34 1bs9A1 ALA 38 HA -0.54 0.27 1.07 -0.75 4.34 4.39 1bs9A1 ALA 38 HB3 -0.12 -0.02 -0.09 -0.04 1.41 1.15 1bs9A1 GLU 39 H -0.37 0.71 0.42 -0.55 8.60 8.80 1bs9A1 GLU 39 HA 0.01 0.10 0.66 -0.75 4.29 4.31 1bs9A1 GLU 39 HB2 0.00 0.01 0.11 -0.04 2.09 2.17 1bs9A1 GLU 39 HB3 -0.02 0.07 0.00 -0.04 1.99 2.01 1bs9A1 GLU 39 HG2 -0.67 0.06 0.02 -0.04 2.34 1.71 1bs9A1 GLU 39 HG3 0.06 -0.06 -0.27 -0.04 2.34 2.02 1bs9A1 ALA 40 H -0.17 0.15 0.13 -0.55 8.40 7.96 1bs9A1 ALA 40 HA -0.16 0.16 0.94 -0.75 4.34 4.53 1bs9A1 ALA 40 HB3 -0.57 0.02 -0.03 -0.04 1.41 0.79 1bs9A1 ILE 41 H 0.05 0.63 0.33 -0.55 8.25 8.72 1bs9A1 ILE 41 HA 0.09 0.07 0.62 -0.75 4.18 4.20 1bs9A1 ILE 41 HB 0.06 -0.09 0.15 -0.04 1.89 1.97 1bs9A1 ILE 41 HG12 0.12 0.04 -0.14 -0.04 1.49 1.47 1bs9A1 ILE 41 HG13 -0.02 -0.05 -0.14 -0.04 1.21 0.97 1bs9A1 ILE 41 HG23 -0.03 -0.01 -0.29 -0.04 0.93 0.56 1bs9A1 ILE 41 HD13 0.05 0.02 -0.12 -0.04 0.88 0.79 1bs9A1 ASN 42 H 0.07 0.20 0.14 -0.55 8.53 8.40 1bs9A1 ASN 42 HA 0.06 0.09 0.78 -0.75 4.76 4.94 1bs9A1 ASN 42 HB2 0.05 -0.00 0.22 -0.04 2.88 3.11 1bs9A1 ASN 42 HB3 0.03 0.01 0.05 -0.04 2.79 2.84 1bs9A1 ASN 42 HD21 -0.01 -0.01 -0.05 -0.04 7.03 6.92 1bs9A1 ASN 42 HD22 -0.00 0.00 -0.00 -0.04 7.74 7.70 1bs9A1 TYR 43 H 0.09 0.41 0.18 -0.55 8.29 8.42 1bs9A1 TYR 43 HA -0.02 0.16 0.42 -0.75 4.56 4.37 1bs9A1 TYR 43 HB2 -0.04 0.01 0.01 -0.04 3.06 3.00 1bs9A1 TYR 43 HB3 -0.03 0.08 -0.32 -0.04 2.98 2.67 1bs9A1 TYR 43 HD2 -0.05 0.17 -0.09 -0.04 7.15 7.14 1bs9A1 TYR 43 HE2 -0.06 -0.04 -0.08 -0.04 6.85 6.64 1bs9A1 PRO 44 HA -0.16 0.19 0.34 -0.51 4.44 4.30 1bs9A1 PRO 44 HB2 -0.11 -0.15 0.03 -0.04 2.28 2.00 1bs9A1 PRO 44 HB3 -0.08 0.10 0.05 -0.04 2.02 2.05 1bs9A1 PRO 44 HG2 -0.00 0.02 0.04 -0.04 2.03 2.04 1bs9A1 PRO 44 HG3 -0.02 0.10 0.03 -0.04 2.03 2.10 1bs9A1 PRO 44 HD2 0.13 0.13 0.21 -0.04 3.68 4.11 1bs9A1 PRO 44 HD3 0.07 0.18 0.14 -0.04 3.65 4.00 1bs9A1 ALA 45 H -1.14 0.07 -0.24 -0.55 8.40 6.55 1bs9A1 ALA 45 HA -0.46 -0.05 0.19 -0.75 4.34 3.27 1bs9A1 ALA 45 HB3 -0.43 0.08 -0.13 -0.04 1.41 0.89 1bs9A1 CYS 46 H -0.12 0.14 -0.06 -0.55 8.50 7.90 1bs9A1 CYS 46 HA -0.03 0.09 0.93 -0.75 4.58 4.82 1bs9A1 CYS 46 HB2 -0.08 0.34 -0.33 -0.04 2.97 2.85 1bs9A1 CYS 46 HB3 -0.03 0.08 -0.15 -0.04 2.97 2.82 1bs9A1 GLY 47 H 0.03 0.03 0.07 -0.55 8.43 8.02 1bs9A1 GLY 47 HA2 0.17 0.08 0.70 -0.51 4.01 4.46 1bs9A1 GLY 47 HA3 0.12 0.05 0.35 -0.51 4.01 4.01 1bs9A1 GLY 48 H 0.03 0.53 -0.11 -0.55 8.43 8.33 1bs9A1 GLY 48 HA2 0.02 0.21 -0.11 -0.51 4.01 3.62 1bs9A1 GLY 48 HA3 0.02 0.16 0.57 -0.51 4.01 4.25 1bs9A1 GLN 49 H 0.01 -0.09 -0.19 -0.55 8.47 7.65 1bs9A1 GLN 49 HA 0.00 0.19 0.50 -0.75 4.36 4.29 1bs9A1 GLN 49 HB2 -0.00 -0.08 0.07 -0.04 2.15 2.10 1bs9A1 GLN 49 HB3 -0.00 -0.02 0.05 -0.04 2.02 2.00 1bs9A1 GLN 49 HG2 0.00 0.08 0.01 -0.04 2.40 2.45 1bs9A1 GLN 49 HG3 0.00 0.10 -0.05 -0.04 2.39 2.41 1bs9A1 GLN 49 HE21 0.02 -0.01 -0.04 -0.04 6.97 6.90 1bs9A1 GLN 49 HE22 0.01 0.07 -0.04 -0.04 7.69 7.69 1bs9A1 SER 50 H -0.00 0.22 0.19 -0.55 8.46 8.32 1bs9A1 SER 50 HA -0.00 0.09 0.32 -0.75 4.49 4.14 1bs9A1 SER 50 HB2 -0.00 0.07 0.07 -0.04 3.95 4.04 1bs9A1 SER 50 HB3 -0.00 0.06 0.12 -0.04 3.93 4.07 1bs9A1 SER 51 H -0.01 0.03 -0.22 -0.55 8.46 7.72 1bs9A1 SER 51 HA -0.01 0.12 0.37 -0.75 4.49 4.22 1bs9A1 SER 51 HB2 -0.01 0.09 0.06 -0.04 3.95 4.05 1bs9A1 SER 51 HB3 -0.01 -0.02 0.09 -0.04 3.93 3.95 1bs9A1 CYS 52 H -0.02 0.09 -0.40 -0.55 8.50 7.63 1bs9A1 CYS 52 HA -0.04 0.30 0.78 -0.75 4.58 4.87 1bs9A1 CYS 52 HB2 -0.07 0.24 0.14 -0.04 2.97 3.24 1bs9A1 CYS 52 HB3 -0.05 0.09 0.03 -0.04 2.97 3.01 1bs9A1 GLY 53 H -0.02 0.45 -0.40 -0.55 8.43 7.92 1bs9A1 GLY 53 HA2 -0.01 0.09 0.28 -0.51 4.01 3.85 1bs9A1 GLY 53 HA3 -0.02 0.16 0.65 -0.51 4.01 4.28 1bs9A1 GLY 54 H -0.01 0.29 -0.24 -0.55 8.43 7.92 1bs9A1 GLY 54 HA2 -0.00 0.04 -0.20 -0.51 4.01 3.34 1bs9A1 GLY 54 HA3 -0.00 0.13 0.23 -0.51 4.01 3.86 1bs9A1 ALA 55 H -0.01 0.17 -0.50 -0.55 8.40 7.51 1bs9A1 ALA 55 HA 0.01 0.09 0.38 -0.75 4.34 4.06 1bs9A1 ALA 55 HB3 -0.01 0.00 -0.07 -0.04 1.41 1.30 1bs9A1 SER 56 H 0.02 0.16 0.16 -0.55 8.46 8.26 1bs9A1 SER 56 HA 0.05 0.11 0.32 -0.75 4.49 4.22 1bs9A1 SER 56 HB2 0.06 0.01 0.13 -0.04 3.95 4.11 1bs9A1 SER 56 HB3 0.04 0.17 0.14 -0.04 3.93 4.24 1bs9A1 TYR 57 H 0.17 0.22 0.11 -0.55 8.29 8.25 1bs9A1 TYR 57 HA 0.04 0.30 0.56 -0.75 4.56 4.71 1bs9A1 TYR 57 HB2 0.01 0.02 0.23 -0.04 3.06 3.28 1bs9A1 TYR 57 HB3 0.03 0.04 0.14 -0.04 2.98 3.14 1bs9A1 TYR 57 HD2 0.08 0.03 -0.05 -0.04 7.15 7.17 1bs9A1 TYR 57 HE2 0.18 -0.03 -0.01 -0.04 6.85 6.95 1bs9A1 SER 58 H 0.15 0.09 -0.15 -0.55 8.46 8.00 1bs9A1 SER 58 HA 0.10 0.09 0.40 -0.75 4.49 4.33 1bs9A1 SER 58 HB2 0.08 0.00 0.06 -0.04 3.95 4.05 1bs9A1 SER 58 HB3 0.11 0.00 0.12 -0.04 3.93 4.12 1bs9A1 SER 59 H 0.04 0.01 -0.23 -0.55 8.46 7.73 1bs9A1 SER 59 HA 0.04 0.13 0.51 -0.75 4.49 4.41 1bs9A1 SER 59 HB2 0.02 0.00 0.06 -0.04 3.95 3.99 1bs9A1 SER 59 HB3 0.02 0.00 -0.01 -0.04 3.93 3.90 1bs9A1 SER 60 H -0.01 0.66 -0.22 -0.55 8.46 8.34 1bs9A1 SER 60 HA 0.01 0.02 0.48 -0.75 4.49 4.25 1bs9A1 SER 60 HB2 -0.05 0.06 -0.04 -0.04 3.95 3.88 1bs9A1 SER 60 HB3 -0.14 0.17 0.18 -0.04 3.93 4.10 1bs9A1 VAL 61 H -0.15 0.68 -0.05 -0.55 8.24 8.17 1bs9A1 VAL 61 HA -0.12 -0.04 0.46 -0.75 4.13 3.67 1bs9A1 VAL 61 HB -0.09 0.14 0.16 -0.04 2.12 2.29 1bs9A1 VAL 61 HG13 -0.12 -0.01 -0.18 -0.04 0.97 0.62 1bs9A1 VAL 61 HG23 -0.42 0.00 0.04 -0.04 0.95 0.53 1bs9A1 ALA 62 H 0.00 0.56 -0.14 -0.55 8.40 8.28 1bs9A1 ALA 62 HA -0.02 0.01 0.43 -0.75 4.34 4.01 1bs9A1 ALA 62 HB3 0.13 0.03 0.09 -0.04 1.41 1.62 1bs9A1 GLN 63 H 0.03 0.61 -0.10 -0.55 8.47 8.47 1bs9A1 GLN 63 HA 0.04 0.04 0.56 -0.75 4.36 4.24 1bs9A1 GLN 63 HB2 0.06 0.04 0.21 -0.04 2.15 2.42 1bs9A1 GLN 63 HB3 0.06 -0.02 0.08 -0.04 2.02 2.10 1bs9A1 GLN 63 HG2 0.04 -0.02 0.06 -0.04 2.40 2.44 1bs9A1 GLN 63 HG3 0.04 0.12 0.11 -0.04 2.39 2.62 1bs9A1 GLN 63 HE21 0.01 -0.03 -0.05 -0.04 6.97 6.86 1bs9A1 GLN 63 HE22 0.02 0.00 -0.08 -0.04 7.69 7.59 1bs9A1 GLY 64 H 0.02 0.53 -0.23 -0.55 8.43 8.20 1bs9A1 GLY 64 HA2 -0.11 0.02 0.35 -0.51 4.01 3.77 1bs9A1 GLY 64 HA3 -0.31 0.01 0.31 -0.51 4.01 3.51 1bs9A1 ILE 65 H -0.19 0.61 -0.06 -0.55 8.25 8.07 1bs9A1 ILE 65 HA -0.22 0.06 0.48 -0.75 4.18 3.75 1bs9A1 ILE 65 HB -0.39 0.13 0.17 -0.04 1.89 1.75 1bs9A1 ILE 65 HG12 -0.35 0.02 0.08 -0.04 1.49 1.21 1bs9A1 ILE 65 HG13 -0.31 0.04 0.11 -0.04 1.21 1.01 1bs9A1 ILE 65 HG23 -0.36 -0.01 -0.14 -0.04 0.93 0.39 1bs9A1 ILE 65 HD13 -0.79 -0.02 -0.10 -0.04 0.88 -0.08 1bs9A1 ALA 66 H -0.05 0.44 -0.17 -0.55 8.40 8.07 1bs9A1 ALA 66 HA -0.00 0.02 0.43 -0.75 4.34 4.03 1bs9A1 ALA 66 HB3 0.03 0.03 0.10 -0.04 1.41 1.53 1bs9A1 ALA 67 H -0.04 0.51 -0.17 -0.55 8.40 8.16 1bs9A1 ALA 67 HA 0.00 0.01 0.53 -0.75 4.34 4.13 1bs9A1 ALA 67 HB3 0.00 0.01 0.13 -0.04 1.41 1.52 1bs9A1 VAL 68 H -0.12 0.61 -0.14 -0.55 8.24 8.05 1bs9A1 VAL 68 HA -0.13 -0.01 0.39 -0.75 4.13 3.62 1bs9A1 VAL 68 HB -0.15 0.14 0.12 -0.04 2.12 2.19 1bs9A1 VAL 68 HG13 -0.16 -0.02 -0.17 -0.04 0.97 0.59 1bs9A1 VAL 68 HG23 -0.19 0.01 -0.10 -0.04 0.95 0.63 1bs9A1 ALA 69 H -0.08 0.59 -0.10 -0.55 8.40 8.27 1bs9A1 ALA 69 HA -0.07 -0.03 0.31 -0.75 4.34 3.80 1bs9A1 ALA 69 HB3 -0.02 0.04 0.04 -0.04 1.41 1.43 1bs9A1 SER 70 H -0.02 0.68 -0.13 -0.55 8.46 8.44 1bs9A1 SER 70 HA 0.01 -0.01 0.42 -0.75 4.49 4.16 1bs9A1 SER 70 HB2 0.01 0.07 0.18 -0.04 3.95 4.17 1bs9A1 SER 70 HB3 0.02 -0.06 0.03 -0.04 3.93 3.88 1bs9A1 ALA 71 H -0.02 0.60 -0.13 -0.55 8.40 8.31 1bs9A1 ALA 71 HA 0.12 0.01 0.38 -0.75 4.34 4.10 1bs9A1 ALA 71 HB3 0.11 -0.00 0.08 -0.04 1.41 1.55 1bs9A1 VAL 72 H -0.20 0.67 -0.05 -0.55 8.24 8.11 1bs9A1 VAL 72 HA -0.22 0.07 0.47 -0.75 4.13 3.70 1bs9A1 VAL 72 HB -0.21 0.06 0.08 -0.04 2.12 2.01 1bs9A1 VAL 72 HG13 -0.09 -0.01 -0.15 -0.04 0.97 0.68 1bs9A1 VAL 72 HG23 -1.00 0.00 -0.02 -0.04 0.95 -0.10 1bs9A1 ASN 73 H -0.02 0.70 -0.03 -0.55 8.53 8.62 1bs9A1 ASN 73 HA 0.02 -0.04 0.41 -0.75 4.76 4.40 1bs9A1 ASN 73 HB2 0.01 0.16 0.16 -0.04 2.88 3.17 1bs9A1 ASN 73 HB3 0.01 -0.07 0.04 -0.04 2.79 2.73 1bs9A1 ASN 73 HD21 -0.00 0.25 0.17 -0.04 7.03 7.40 1bs9A1 ASN 73 HD22 0.00 -0.01 0.00 -0.04 7.74 7.70 1bs9A1 SER 74 H 0.06 0.56 -0.18 -0.55 8.46 8.35 1bs9A1 SER 74 HA 0.03 0.00 0.48 -0.75 4.49 4.24 1bs9A1 SER 74 HB2 0.05 -0.06 0.03 -0.04 3.95 3.93 1bs9A1 SER 74 HB3 0.05 -0.01 0.13 -0.04 3.93 4.06 1bs9A1 PHE 75 H 0.27 0.51 -0.19 -0.55 8.34 8.38 1bs9A1 PHE 75 HA 0.04 -0.01 0.43 -0.75 4.62 4.34 1bs9A1 PHE 75 HB2 0.28 0.01 0.10 -0.04 3.15 3.51 1bs9A1 PHE 75 HB3 0.33 0.06 0.11 -0.04 3.06 3.52 1bs9A1 PHE 75 HD2 0.04 -0.00 -0.15 -0.04 7.28 7.13 1bs9A1 PHE 75 HE2 -0.21 0.05 -0.12 -0.04 7.38 7.06 1bs9A1 PHE 75 HZ -0.22 0.04 -0.10 -0.04 7.32 7.01 1bs9A1 ASN 76 H 0.18 0.57 -0.19 -0.55 8.53 8.54 1bs9A1 ASN 76 HA -0.04 0.19 0.33 -0.75 4.76 4.49 1bs9A1 ASN 76 HB2 0.13 0.03 0.03 -0.04 2.88 3.03 1bs9A1 ASN 76 HB3 0.06 -0.00 0.09 -0.04 2.79 2.90 1bs9A1 ASN 76 HD21 0.02 0.04 -0.14 -0.04 7.03 6.90 1bs9A1 ASN 76 HD22 0.06 0.14 -0.04 -0.04 7.74 7.86 1bs9A1 SER 77 H -0.02 0.39 -0.31 -0.55 8.46 7.98 1bs9A1 SER 77 HA -0.04 0.01 0.46 -0.75 4.49 4.16 1bs9A1 SER 77 HB2 -0.02 0.00 0.16 -0.04 3.95 4.05 1bs9A1 SER 77 HB3 -0.03 0.00 0.01 -0.04 3.93 3.87 1bs9A1 GLN 78 H -0.14 0.46 -0.18 -0.55 8.47 8.07 1bs9A1 GLN 78 HA -0.11 -0.01 0.57 -0.75 4.36 4.06 1bs9A1 GLN 78 HB2 -0.31 0.13 0.15 -0.04 2.15 2.09 1bs9A1 GLN 78 HB3 -0.18 -0.06 -0.01 -0.04 2.02 1.72 1bs9A1 GLN 78 HG2 -0.06 -0.07 0.02 -0.04 2.40 2.25 1bs9A1 GLN 78 HG3 -0.05 0.04 0.03 -0.04 2.39 2.37 1bs9A1 GLN 78 HE21 0.07 -0.06 -0.09 -0.04 6.97 6.84 1bs9A1 GLN 78 HE22 0.03 -0.00 -0.14 -0.04 7.69 7.54 1bs9A1 CYS 79 H -0.37 0.46 -0.35 -0.55 8.50 7.70 1bs9A1 CYS 79 HA -0.18 0.08 0.79 -0.75 4.58 4.52 1bs9A1 CYS 79 HB2 -1.09 0.11 0.11 -0.04 2.97 2.05 1bs9A1 CYS 79 HB3 -0.26 -0.04 0.11 -0.04 2.97 2.73 1bs9A1 PRO 80 HA -0.04 0.17 0.38 -0.51 4.44 4.44 1bs9A1 PRO 80 HB2 -0.03 -0.04 -0.03 -0.04 2.28 2.14 1bs9A1 PRO 80 HB3 -0.03 -0.01 0.10 -0.04 2.02 2.03 1bs9A1 PRO 80 HG2 -0.04 -0.05 0.03 -0.04 2.03 1.93 1bs9A1 PRO 80 HG3 -0.05 0.03 0.03 -0.04 2.03 2.01 1bs9A1 PRO 80 HD2 -0.08 0.05 0.09 -0.04 3.68 3.69 1bs9A1 PRO 80 HD3 -0.10 0.28 -0.48 -0.04 3.65 3.31 1bs9A1 SER 81 H -0.04 0.05 -0.36 -0.55 8.46 7.56 1bs9A1 SER 81 HA 0.00 0.23 0.82 -0.75 4.49 4.78 1bs9A1 SER 81 HB2 -0.00 0.00 0.13 -0.04 3.95 4.04 1bs9A1 SER 81 HB3 -0.01 -0.06 -0.02 -0.04 3.93 3.80 1bs9A1 THR 82 H 0.01 0.33 -0.23 -0.55 8.28 7.85 1bs9A1 THR 82 HA 0.06 0.18 0.59 -0.75 4.39 4.46 1bs9A1 THR 82 HB 0.21 0.05 0.04 -0.04 4.32 4.58 1bs9A1 THR 82 HG23 0.30 -0.02 -0.47 -0.04 1.22 0.99 1bs9A1 LYS 83 H 0.04 0.51 0.38 -0.55 8.42 8.79 1bs9A1 LYS 83 HA 0.05 0.21 0.75 -0.75 4.32 4.57 1bs9A1 LYS 83 HB2 -0.04 -0.05 0.25 -0.04 1.87 2.00 1bs9A1 LYS 83 HB3 -0.03 -0.03 0.09 -0.04 1.79 1.77 1bs9A1 LYS 83 HG2 -0.01 0.04 0.08 -0.04 1.46 1.53 1bs9A1 LYS 83 HG3 -0.01 0.06 0.17 -0.04 1.46 1.64 1bs9A1 LYS 83 HD2 -0.06 -0.06 0.09 -0.04 1.69 1.62 1bs9A1 LYS 83 HD3 -0.05 0.03 0.09 -0.04 1.68 1.70 1bs9A1 LYS 83 HE2 -0.02 -0.02 0.06 -0.04 2.99 2.97 1bs9A1 LYS 83 HE3 -0.02 -0.05 0.08 -0.04 2.99 2.96 1bs9A1 ILE 84 H 0.07 0.76 0.44 -0.55 8.25 8.97 1bs9A1 ILE 84 HA 0.12 0.30 0.98 -0.75 4.18 4.82 1bs9A1 ILE 84 HB 0.13 0.01 -0.08 -0.04 1.89 1.91 1bs9A1 ILE 84 HG12 0.39 -0.04 -0.19 -0.04 1.49 1.61 1bs9A1 ILE 84 HG13 0.24 0.23 -0.33 -0.04 1.21 1.31 1bs9A1 ILE 84 HG23 0.27 -0.05 -0.19 -0.04 0.93 0.92 1bs9A1 ILE 84 HD13 0.27 -0.03 -0.12 -0.04 0.88 0.96 1bs9A1 VAL 85 H 0.06 0.59 0.45 -0.55 8.24 8.79 1bs9A1 VAL 85 HA 0.05 0.33 1.06 -0.75 4.13 4.81 1bs9A1 VAL 85 HB -0.00 -0.09 0.10 -0.04 2.12 2.09 1bs9A1 VAL 85 HG13 0.04 -0.02 -0.15 -0.04 0.97 0.80 1bs9A1 VAL 85 HG23 -0.03 0.02 -0.17 -0.04 0.95 0.73 1bs9A1 LEU 86 H 0.07 0.62 0.45 -0.55 8.37 8.96 1bs9A1 LEU 86 HA 0.17 0.21 1.08 -0.75 4.35 5.05 1bs9A1 LEU 86 HB2 0.12 -0.07 0.15 -0.04 1.64 1.80 1bs9A1 LEU 86 HB3 0.14 -0.06 -0.00 -0.04 1.64 1.69 1bs9A1 LEU 86 HG 0.07 0.07 -0.13 -0.04 1.64 1.61 1bs9A1 LEU 86 HD13 0.04 -0.01 -0.09 -0.04 0.93 0.84 1bs9A1 LEU 86 HD23 0.01 0.02 -0.10 -0.04 0.89 0.77 1bs9A1 VAL 87 H 0.15 0.67 0.39 -0.55 8.24 8.91 1bs9A1 VAL 87 HA 0.17 0.28 1.05 -0.75 4.13 4.88 1bs9A1 VAL 87 HB 0.12 -0.06 0.14 -0.04 2.12 2.28 1bs9A1 VAL 87 HG13 0.14 -0.04 -0.05 -0.04 0.97 0.99 1bs9A1 VAL 87 HG23 0.08 0.02 -0.29 -0.04 0.95 0.71 1bs9A1 GLY 88 H 0.27 0.72 0.39 -0.55 8.43 9.26 1bs9A1 GLY 88 HA2 0.15 0.19 0.93 -0.51 4.01 4.78 1bs9A1 GLY 88 HA3 0.10 0.12 -0.07 -0.51 4.01 3.66 1bs9A1 TYR 89 H 0.23 0.62 0.18 -0.55 8.29 8.77 1bs9A1 TYR 89 HA 0.10 0.21 0.98 -0.75 4.56 5.10 1bs9A1 TYR 89 HB2 0.09 0.04 -0.12 -0.04 3.06 3.03 1bs9A1 TYR 89 HB3 0.08 -0.13 0.13 -0.04 2.98 3.02 1bs9A1 TYR 89 HD2 0.05 -0.01 -0.19 -0.04 7.15 6.96 1bs9A1 TYR 89 HE2 -0.05 0.01 0.01 -0.04 6.85 6.77 1bs9A1 SER 90 H -0.16 0.84 0.26 -0.55 8.46 8.85 1bs9A1 SER 90 HA 0.12 0.36 0.25 -0.75 4.49 4.47 1bs9A1 SER 90 HB2 0.27 0.06 -0.00 -0.04 3.95 4.23 1bs9A1 SER 90 HB3 0.30 -0.07 0.19 -0.04 3.93 4.30 1bs9A1 GLN 91 H 0.22 0.10 0.29 -0.55 8.47 8.53 1bs9A1 GLN 91 HA 0.13 0.05 0.48 -0.75 4.36 4.27 1bs9A1 GLN 91 HB2 0.29 -0.01 0.18 -0.04 2.15 2.56 1bs9A1 GLN 91 HB3 0.20 0.06 0.12 -0.04 2.02 2.37 1bs9A1 GLN 91 HG2 0.06 0.02 -0.12 -0.04 2.40 2.32 1bs9A1 GLN 91 HG3 -0.18 0.02 0.07 -0.04 2.39 2.25 1bs9A1 GLN 91 HE21 -0.06 0.13 -0.05 -0.04 6.97 6.95 1bs9A1 GLN 91 HE22 0.13 -0.08 -0.06 -0.04 7.69 7.64 1bs9A1 GLY 92 H 0.16 0.45 -0.33 -0.55 8.43 8.16 1bs9A1 GLY 92 HA2 -0.09 0.06 0.34 -0.51 4.01 3.81 1bs9A1 GLY 92 HA3 0.09 0.13 0.02 -0.51 4.01 3.75 1bs9A1 GLY 93 H 0.01 0.12 -0.96 -0.55 8.43 7.06 1bs9A1 GLY 93 HA2 -0.23 0.12 0.51 -0.51 4.01 3.90 1bs9A1 GLY 93 HA3 -0.14 0.01 0.08 -0.51 4.01 3.45 1bs9A1 GLU 94 H -0.11 0.43 -0.18 -0.55 8.60 8.19 1bs9A1 GLU 94 HA -0.23 0.02 0.36 -0.75 4.29 3.68 1bs9A1 GLU 94 HB2 -0.06 -0.10 0.07 -0.04 2.09 1.96 1bs9A1 GLU 94 HB3 -0.06 0.13 0.15 -0.04 1.99 2.17 1bs9A1 GLU 94 HG2 -0.09 0.04 -0.21 -0.04 2.34 2.03 1bs9A1 GLU 94 HG3 -0.10 0.04 -0.05 -0.04 2.34 2.18 1bs9A1 ILE 95 H -0.21 0.48 -0.21 -0.55 8.25 7.75 1bs9A1 ILE 95 HA -0.25 0.07 0.35 -0.75 4.18 3.59 1bs9A1 ILE 95 HB -0.32 0.01 -0.31 -0.04 1.89 1.23 1bs9A1 ILE 95 HG12 -0.34 0.05 0.08 -0.04 1.49 1.25 1bs9A1 ILE 95 HG13 -0.31 0.06 -0.15 -0.04 1.21 0.78 1bs9A1 ILE 95 HG23 -0.28 0.04 0.03 -0.04 0.93 0.68 1bs9A1 ILE 95 HD13 -0.97 0.01 -0.08 -0.04 0.88 -0.20 1bs9A1 MET 96 H -0.28 0.32 -0.36 -0.55 8.47 7.60 1bs9A1 MET 96 HA -0.14 0.05 0.50 -0.75 4.52 4.18 1bs9A1 MET 96 HB2 -0.31 0.06 0.04 -0.04 2.15 1.90 1bs9A1 MET 96 HB3 0.09 0.00 -0.12 -0.04 2.03 1.96 1bs9A1 MET 96 HG2 -0.06 -0.00 -0.06 -0.04 2.63 2.46 1bs9A1 MET 96 HG3 -0.13 0.03 -0.02 -0.04 2.56 2.40 1bs9A1 MET 96 HE3 0.06 0.03 -0.16 -0.04 2.10 2.00 1bs9A1 ASP 97 H -0.57 0.50 -0.22 -0.55 8.40 7.57 1bs9A1 ASP 97 HA -0.09 0.02 0.37 -0.75 4.63 4.18 1bs9A1 ASP 97 HB2 -0.77 0.03 0.01 -0.04 2.71 1.94 1bs9A1 ASP 97 HB3 -0.28 0.10 0.11 -0.04 2.70 2.59 1bs9A1 VAL 98 H -0.19 0.47 -0.15 -0.55 8.24 7.81 1bs9A1 VAL 98 HA -0.05 0.26 0.36 -0.75 4.13 3.94 1bs9A1 VAL 98 HB -0.23 0.00 0.04 -0.04 2.12 1.89 1bs9A1 VAL 98 HG13 -0.17 -0.01 -0.23 -0.04 0.97 0.51 1bs9A1 VAL 98 HG23 -0.14 0.07 -0.10 -0.04 0.95 0.73 1bs9A1 ALA 99 H -0.14 0.42 -0.23 -0.55 8.40 7.90 1bs9A1 ALA 99 HA -0.06 -0.03 0.41 -0.75 4.34 3.91 1bs9A1 ALA 99 HB3 -0.10 0.01 0.09 -0.04 1.41 1.37 1bs9A1 LEU 100 H -0.01 0.57 -0.24 -0.55 8.37 8.14 1bs9A1 LEU 100 HA 0.00 0.05 0.61 -0.75 4.35 4.25 1bs9A1 LEU 100 HB2 0.05 -0.05 -0.00 -0.04 1.64 1.59 1bs9A1 LEU 100 HB3 0.11 0.08 0.06 -0.04 1.64 1.85 1bs9A1 LEU 100 HG 0.01 -0.04 -0.29 -0.04 1.64 1.27 1bs9A1 LEU 100 HD13 -0.00 0.01 -0.02 -0.04 0.93 0.88 1bs9A1 LEU 100 HD23 0.04 -0.00 -0.16 -0.04 0.89 0.72 1bs9A1 CYS 101 H 0.05 0.59 0.00 -0.55 8.50 8.59 1bs9A1 CYS 101 HA 0.05 0.03 0.76 -0.75 4.58 4.67 1bs9A1 CYS 101 HB2 0.17 0.25 0.05 -0.04 2.97 3.41 1bs9A1 CYS 101 HB3 0.33 -0.03 0.05 -0.04 2.97 3.28 1bs9A1 GLY 102 H 0.05 0.38 -0.10 -0.55 8.43 8.21 1bs9A1 GLY 102 HA2 0.08 0.15 0.06 -0.51 4.01 3.79 1bs9A1 GLY 102 HA3 0.10 0.01 0.27 -0.51 4.01 3.88 1bs9A1 GLY 103 H 0.13 0.67 0.22 -0.55 8.43 8.90 1bs9A1 GLY 103 HA2 0.18 -0.05 0.39 -0.51 4.01 4.02 1bs9A1 GLY 103 HA3 0.24 0.12 0.54 -0.51 4.01 4.40 1bs9A1 GLY 104 H 0.12 0.04 -0.39 -0.55 8.43 7.65 1bs9A1 GLY 104 HA2 0.28 0.06 0.14 -0.51 4.01 3.97 1bs9A1 GLY 104 HA3 0.12 0.07 0.23 -0.51 4.01 3.92 1bs9A1 ASP 105 H 0.18 0.58 -0.02 -0.55 8.40 8.60 1bs9A1 ASP 105 HA 0.01 0.26 0.62 -0.75 4.63 4.76 1bs9A1 ASP 105 HB2 -0.03 0.08 -0.23 -0.04 2.71 2.49 1bs9A1 ASP 105 HB3 0.08 -0.15 0.12 -0.04 2.70 2.71 1bs9A1 PRO 106 HA 0.05 0.04 0.26 -0.51 4.44 4.27 1bs9A1 PRO 106 HB2 0.03 0.04 -0.01 -0.04 2.28 2.29 1bs9A1 PRO 106 HB3 0.03 0.03 0.04 -0.04 2.02 2.08 1bs9A1 PRO 106 HG2 0.01 0.09 0.02 -0.04 2.03 2.11 1bs9A1 PRO 106 HG3 0.03 0.10 0.01 -0.04 2.03 2.12 1bs9A1 PRO 106 HD2 -0.00 0.16 0.04 -0.04 3.68 3.84 1bs9A1 PRO 106 HD3 0.02 0.31 -0.31 -0.04 3.65 3.62 1bs9A1 ASN 107 H 0.05 0.21 -0.19 -0.55 8.53 8.06 1bs9A1 ASN 107 HA 0.06 0.13 0.48 -0.75 4.76 4.68 1bs9A1 ASN 107 HB2 0.10 -0.02 0.04 -0.04 2.88 2.96 1bs9A1 ASN 107 HB3 0.11 -0.03 -0.01 -0.04 2.79 2.82 1bs9A1 ASN 107 HD21 0.07 0.02 0.07 -0.04 7.03 7.14 1bs9A1 ASN 107 HD22 0.13 0.12 0.15 -0.04 7.74 8.11 1bs9A1 GLN 108 H 0.10 0.33 -0.45 -0.55 8.47 7.90 1bs9A1 GLN 108 HA 0.12 0.14 0.78 -0.75 4.36 4.64 1bs9A1 GLN 108 HB2 0.11 0.09 0.03 -0.04 2.15 2.33 1bs9A1 GLN 108 HB3 0.12 -0.06 0.15 -0.04 2.02 2.18 1bs9A1 GLN 108 HG2 0.18 -0.00 -0.15 -0.04 2.40 2.38 1bs9A1 GLN 108 HG3 0.23 -0.03 -0.08 -0.04 2.39 2.47 1bs9A1 GLN 108 HE21 0.21 -0.01 -0.12 -0.04 6.97 7.02 1bs9A1 GLN 108 HE22 0.33 0.03 -0.18 -0.04 7.69 7.83 1bs9A1 GLY 109 H 0.07 0.46 -0.28 -0.55 8.43 8.14 1bs9A1 GLY 109 HA2 0.04 0.07 0.22 -0.51 4.01 3.83 1bs9A1 GLY 109 HA3 0.05 0.04 0.37 -0.51 4.01 3.96 1bs9A1 TYR 110 H 0.16 0.37 -0.29 -0.55 8.29 7.98 1bs9A1 TYR 110 HA 0.00 0.10 0.77 -0.75 4.56 4.68 1bs9A1 TYR 110 HB2 0.00 0.03 -0.06 -0.04 3.06 2.99 1bs9A1 TYR 110 HB3 -0.00 -0.10 0.08 -0.04 2.98 2.91 1bs9A1 TYR 110 HD2 -0.01 -0.03 -0.09 -0.04 7.15 6.99 1bs9A1 TYR 110 HE2 -0.01 0.11 -0.03 -0.04 6.85 6.88 1bs9A1 THR 111 H -0.32 0.18 0.11 -0.55 8.28 7.70 1bs9A1 THR 111 HA -0.03 0.14 0.18 -0.75 4.39 3.93 1bs9A1 THR 111 HB -0.05 0.01 -0.00 -0.04 4.32 4.23 1bs9A1 THR 111 HG23 -0.04 0.06 -0.11 -0.04 1.22 1.09 1bs9A1 ASN 112 H -0.49 0.01 -0.06 -0.55 8.53 7.44 1bs9A1 ASN 112 HA -0.06 0.06 0.54 -0.75 4.76 4.54 1bs9A1 ASN 112 HB2 -0.22 -0.01 0.08 -0.04 2.88 2.69 1bs9A1 ASN 112 HB3 -0.20 0.02 0.06 -0.04 2.79 2.64 1bs9A1 ASN 112 HD21 0.01 0.05 -0.04 -0.04 7.03 7.01 1bs9A1 ASN 112 HD22 -0.04 -0.01 -0.02 -0.04 7.74 7.63 1bs9A1 THR 113 H 0.02 0.13 0.16 -0.55 8.28 8.04 1bs9A1 THR 113 HA 0.10 0.14 0.42 -0.75 4.39 4.29 1bs9A1 THR 113 HB 0.08 -0.03 0.13 -0.04 4.32 4.45 1bs9A1 THR 113 HG23 0.04 0.07 -0.14 -0.04 1.22 1.16 1bs9A1 ALA 114 H 0.05 -0.01 -0.19 -0.55 8.40 7.71 1bs9A1 ALA 114 HA 0.04 0.06 0.50 -0.75 4.34 4.19 1bs9A1 ALA 114 HB3 0.03 0.02 0.00 -0.04 1.41 1.43 1bs9A1 VAL 115 H 0.03 0.09 0.13 -0.55 8.24 7.95 1bs9A1 VAL 115 HA 0.03 0.09 0.53 -0.75 4.13 4.03 1bs9A1 VAL 115 HB 0.01 -0.08 0.10 -0.04 2.12 2.12 1bs9A1 VAL 115 HG13 0.01 0.06 -0.05 -0.04 0.97 0.95 1bs9A1 VAL 115 HG23 0.02 -0.02 -0.15 -0.04 0.95 0.76 1bs9A1 GLN 116 H 0.01 0.47 0.31 -0.55 8.47 8.71 1bs9A1 GLN 116 HA 0.03 0.10 0.59 -0.75 4.36 4.32 1bs9A1 GLN 116 HB2 -0.02 -0.03 0.13 -0.04 2.15 2.19 1bs9A1 GLN 116 HB3 0.01 -0.08 0.05 -0.04 2.02 1.96 1bs9A1 GLN 116 HG2 0.05 0.18 -0.05 -0.04 2.40 2.54 1bs9A1 GLN 116 HG3 0.03 -0.10 -0.09 -0.04 2.39 2.19 1bs9A1 GLN 116 HE21 0.09 -0.14 -0.16 -0.04 6.97 6.72 1bs9A1 GLN 116 HE22 0.12 0.42 -0.26 -0.04 7.69 7.92 1bs9A1 LEU 117 H -0.01 0.30 0.07 -0.55 8.37 8.19 1bs9A1 LEU 117 HA -0.02 0.02 0.64 -0.75 4.35 4.24 1bs9A1 LEU 117 HB2 -0.01 0.06 0.01 -0.04 1.64 1.66 1bs9A1 LEU 117 HB3 -0.02 -0.03 -0.04 -0.04 1.64 1.52 1bs9A1 LEU 117 HG -0.03 0.09 -0.19 -0.04 1.64 1.46 1bs9A1 LEU 117 HD13 -0.03 0.01 -0.15 -0.04 0.93 0.72 1bs9A1 LEU 117 HD23 -0.08 -0.03 -0.16 -0.04 0.89 0.58 1bs9A1 SER 118 H -0.00 0.08 0.14 -0.55 8.46 8.13 1bs9A1 SER 118 HA 0.00 0.16 0.50 -0.75 4.49 4.40 1bs9A1 SER 118 HB2 0.00 -0.02 0.13 -0.04 3.95 4.03 1bs9A1 SER 118 HB3 0.00 0.11 0.14 -0.04 3.93 4.14 1bs9A1 SER 119 H 0.00 0.16 0.15 -0.55 8.46 8.23 1bs9A1 SER 119 HA -0.00 0.14 0.38 -0.75 4.49 4.26 1bs9A1 SER 119 HB2 -0.00 -0.05 0.12 -0.04 3.95 3.98 1bs9A1 SER 119 HB3 -0.00 0.07 -0.03 -0.04 3.93 3.92 1bs9A1 SER 120 H 0.00 0.05 -0.13 -0.55 8.46 7.83 1bs9A1 SER 120 HA 0.00 0.13 0.43 -0.75 4.49 4.30 1bs9A1 SER 120 HB2 0.00 -0.08 0.01 -0.04 3.95 3.84 1bs9A1 SER 120 HB3 0.00 0.16 -0.04 -0.04 3.93 4.02 1bs9A1 ALA 121 H 0.01 -0.03 -0.40 -0.55 8.40 7.44 1bs9A1 ALA 121 HA 0.04 0.17 0.31 -0.75 4.34 4.11 1bs9A1 ALA 121 HB3 0.01 0.00 -0.03 -0.04 1.41 1.35 1bs9A1 VAL 122 H 0.00 0.53 -0.17 -0.55 8.24 8.05 1bs9A1 VAL 122 HA 0.00 -0.02 0.36 -0.75 4.13 3.71 1bs9A1 VAL 122 HB -0.00 0.07 0.07 -0.04 2.12 2.22 1bs9A1 VAL 122 HG13 -0.01 -0.01 -0.12 -0.04 0.97 0.79 1bs9A1 VAL 122 HG23 -0.00 0.01 -0.07 -0.04 0.95 0.85 1bs9A1 ASN 123 H 0.01 0.31 -0.38 -0.55 8.53 7.92 1bs9A1 ASN 123 HA -0.00 0.01 0.36 -0.75 4.76 4.38 1bs9A1 ASN 123 HB2 0.00 -0.07 0.10 -0.04 2.88 2.87 1bs9A1 ASN 123 HB3 0.01 0.15 0.12 -0.04 2.79 3.03 1bs9A1 ASN 123 HD21 -0.00 -0.05 0.02 -0.04 7.03 6.96 1bs9A1 ASN 123 HD22 -0.00 -0.00 0.09 -0.04 7.74 7.78 1bs9A1 MET 124 H 0.02 0.23 -0.31 -0.55 8.47 7.87 1bs9A1 MET 124 HA 0.02 0.15 0.66 -0.75 4.52 4.60 1bs9A1 MET 124 HB2 0.06 -0.06 0.11 -0.04 2.15 2.22 1bs9A1 MET 124 HB3 0.07 0.13 0.16 -0.04 2.03 2.35 1bs9A1 MET 124 HG2 0.02 -0.01 0.02 -0.04 2.63 2.61 1bs9A1 MET 124 HG3 0.03 0.18 0.00 -0.04 2.56 2.73 1bs9A1 MET 124 HE3 0.02 -0.03 -0.28 -0.04 2.10 1.77 1bs9A1 VAL 125 H 0.03 0.36 -0.18 -0.55 8.24 7.89 1bs9A1 VAL 125 HA 0.05 0.00 0.69 -0.75 4.13 4.12 1bs9A1 VAL 125 HB 0.01 0.12 0.14 -0.04 2.12 2.35 1bs9A1 VAL 125 HG13 0.02 -0.03 -0.23 -0.04 0.97 0.69 1bs9A1 VAL 125 HG23 0.03 0.01 -0.08 -0.04 0.95 0.86 1bs9A1 LYS 126 H 0.01 0.58 0.43 -0.55 8.42 8.89 1bs9A1 LYS 126 HA -0.03 0.23 0.92 -0.75 4.32 4.69 1bs9A1 LYS 126 HB2 -0.05 -0.06 0.05 -0.04 1.87 1.77 1bs9A1 LYS 126 HB3 -0.07 0.02 0.02 -0.04 1.79 1.71 1bs9A1 LYS 126 HG2 -0.01 0.10 0.01 -0.04 1.46 1.52 1bs9A1 LYS 126 HG3 -0.04 -0.01 0.02 -0.04 1.46 1.39 1bs9A1 LYS 126 HD2 -0.03 -0.05 0.02 -0.04 1.69 1.59 1bs9A1 LYS 126 HD3 -0.01 0.17 -0.39 -0.04 1.68 1.40 1bs9A1 LYS 126 HE2 0.00 -0.00 0.02 -0.04 2.99 2.97 1bs9A1 LYS 126 HE3 -0.02 -0.06 0.02 -0.04 2.99 2.90 1bs9A1 ALA 127 H 0.00 0.26 0.31 -0.55 8.40 8.42 1bs9A1 ALA 127 HA 0.06 0.39 0.75 -0.75 4.34 4.79 1bs9A1 ALA 127 HB3 -0.01 -0.01 -0.01 -0.04 1.41 1.34 1bs9A1 ALA 128 H 0.07 0.76 0.39 -0.55 8.40 9.08 1bs9A1 ALA 128 HA 0.00 0.19 0.96 -0.75 4.34 4.74 1bs9A1 ALA 128 HB3 -0.17 -0.01 -0.07 -0.04 1.41 1.12 1bs9A1 ILE 129 H 0.01 0.67 0.35 -0.55 8.25 8.73 1bs9A1 ILE 129 HA -0.13 0.35 1.13 -0.75 4.18 4.78 1bs9A1 ILE 129 HB 0.11 -0.05 0.27 -0.04 1.89 2.18 1bs9A1 ILE 129 HG12 0.12 0.05 -0.18 -0.04 1.49 1.44 1bs9A1 ILE 129 HG13 0.14 -0.06 -0.07 -0.04 1.21 1.17 1bs9A1 ILE 129 HG23 0.18 -0.04 -0.12 -0.04 0.93 0.91 1bs9A1 ILE 129 HD13 0.19 0.05 -0.02 -0.04 0.88 1.06 1bs9A1 PHE 130 H -0.13 0.73 0.45 -0.55 8.34 8.83 1bs9A1 PHE 130 HA 0.02 0.25 1.13 -0.75 4.62 5.27 1bs9A1 PHE 130 HB2 0.00 -0.05 0.11 -0.04 3.15 3.17 1bs9A1 PHE 130 HB3 -0.00 -0.13 0.02 -0.04 3.06 2.90 1bs9A1 PHE 130 HD2 0.02 0.02 -0.23 -0.04 7.28 7.04 1bs9A1 PHE 130 HE2 -0.04 0.03 -0.21 -0.04 7.38 7.12 1bs9A1 PHE 130 HZ -0.06 0.10 -0.30 -0.04 7.32 7.02 1bs9A1 MET 131 H 0.03 0.55 0.39 -0.55 8.47 8.89 1bs9A1 MET 131 HA -0.14 0.19 1.12 -0.75 4.52 4.93 1bs9A1 MET 131 HB2 -0.43 -0.05 0.14 -0.04 2.15 1.77 1bs9A1 MET 131 HB3 -0.30 -0.05 0.04 -0.04 2.03 1.68 1bs9A1 MET 131 HG2 0.00 0.07 -0.07 -0.04 2.63 2.59 1bs9A1 MET 131 HG3 0.10 0.03 -0.43 -0.04 2.56 2.21 1bs9A1 MET 131 HE3 -0.08 0.02 -0.20 -0.04 2.10 1.80 1bs9A1 GLY 132 H -0.45 0.73 0.35 -0.55 8.43 8.51 1bs9A1 GLY 132 HA2 -0.01 0.01 0.39 -0.51 4.01 3.90 1bs9A1 GLY 132 HA3 -0.09 0.03 0.50 -0.51 4.01 3.94 1bs9A1 ASP 133 H -0.00 0.14 -0.25 -0.55 8.40 7.74 1bs9A1 ASP 133 HA -0.01 0.16 0.34 -0.75 4.63 4.37 1bs9A1 ASP 133 HB2 0.03 -0.01 -0.13 -0.04 2.71 2.56 1bs9A1 ASP 133 HB3 0.12 0.03 -0.02 -0.04 2.70 2.79 1bs9A1 PRO 134 HA -0.20 0.17 0.41 -0.51 4.44 4.31 1bs9A1 PRO 134 HB2 -0.59 0.06 -0.07 -0.04 2.28 1.65 1bs9A1 PRO 134 HB3 -1.67 0.04 0.11 -0.04 2.02 0.46 1bs9A1 PRO 134 HG2 -0.04 0.01 -0.01 -0.04 2.03 1.94 1bs9A1 PRO 134 HG3 -0.13 0.03 -0.00 -0.04 2.03 1.88 1bs9A1 PRO 134 HD2 -0.04 0.08 0.06 -0.04 3.68 3.74 1bs9A1 PRO 134 HD3 0.05 0.20 0.18 -0.04 3.65 4.03 1bs9A1 MET 135 H -0.09 -0.00 -0.57 -0.55 8.47 7.26 1bs9A1 MET 135 HA -0.10 0.30 0.20 -0.75 4.52 4.17 1bs9A1 MET 135 HB2 -0.09 -0.07 -0.15 -0.04 2.15 1.81 1bs9A1 MET 135 HB3 -0.13 0.11 0.02 -0.04 2.03 1.98 1bs9A1 MET 135 HG2 -0.11 0.14 -0.13 -0.04 2.63 2.49 1bs9A1 MET 135 HG3 -0.12 -0.21 -0.10 -0.04 2.56 2.09 1bs9A1 MET 135 HE3 -0.13 0.07 -0.01 -0.04 2.10 1.99 1bs9A1 PHE 136 H 0.12 0.38 -0.33 -0.55 8.34 7.96 1bs9A1 PHE 136 HA -0.04 -0.00 0.34 -0.75 4.62 4.16 1bs9A1 PHE 136 HB2 -0.04 0.00 0.03 -0.04 3.15 3.10 1bs9A1 PHE 136 HB3 -0.04 0.20 0.02 -0.04 3.06 3.20 1bs9A1 PHE 136 HD2 -0.05 -0.03 -0.36 -0.04 7.28 6.79 1bs9A1 PHE 136 HE2 -0.10 0.14 -0.21 -0.04 7.38 7.16 1bs9A1 PHE 136 HZ -0.10 0.07 -0.20 -0.04 7.32 7.04 1bs9A1 ARG 137 H -0.55 0.19 0.08 -0.55 8.46 7.62 1bs9A1 ARG 137 HA -0.02 0.13 0.75 -0.75 4.34 4.45 1bs9A1 ARG 137 HB2 -0.09 0.02 -0.11 -0.04 1.90 1.68 1bs9A1 ARG 137 HB3 -0.15 -0.07 -0.00 -0.04 1.80 1.54 1bs9A1 ARG 137 HG2 -0.07 0.17 -0.24 -0.04 1.67 1.49 1bs9A1 ARG 137 HG3 -0.03 -0.05 -0.05 -0.04 1.67 1.50 1bs9A1 ARG 137 HD2 -0.03 0.46 -0.40 -0.04 3.22 3.20 1bs9A1 ARG 137 HD3 -0.04 -0.08 -0.30 -0.04 3.22 2.76 1bs9A1 ALA 138 H 0.02 0.75 0.12 -0.55 8.40 8.74 1bs9A1 ALA 138 HA -0.21 -0.07 0.27 -0.75 4.34 3.57 1bs9A1 ALA 138 HB3 0.07 0.01 -0.08 -0.04 1.41 1.36 1bs9A1 GLY 139 H -0.18 0.11 0.20 -0.55 8.43 8.01 1bs9A1 GLY 139 HA2 -0.09 0.00 0.28 -0.51 4.01 3.68 1bs9A1 GLY 139 HA3 -0.09 0.17 0.67 -0.51 4.01 4.25 1bs9A1 LEU 140 H -0.34 0.13 0.08 -0.55 8.37 7.68 1bs9A1 LEU 140 HA -0.23 0.19 0.83 -0.75 4.35 4.38 1bs9A1 LEU 140 HB2 -0.74 -0.07 0.05 -0.04 1.64 0.85 1bs9A1 LEU 140 HB3 -0.89 -0.07 0.04 -0.04 1.64 0.68 1bs9A1 LEU 140 HG -0.27 0.18 -0.11 -0.04 1.64 1.41 1bs9A1 LEU 140 HD13 -0.12 -0.03 -0.07 -0.04 0.93 0.68 1bs9A1 LEU 140 HD23 -0.04 0.01 -0.07 -0.04 0.89 0.76 1bs9A1 SER 141 H -0.18 0.18 0.17 -0.55 8.46 8.08 1bs9A1 SER 141 HA -0.11 0.10 0.13 -0.75 4.49 3.85 1bs9A1 SER 141 HB2 -0.02 0.05 0.08 -0.04 3.95 4.02 1bs9A1 SER 141 HB3 -0.04 0.01 0.12 -0.04 3.93 3.99 1bs9A1 TYR 142 H -0.49 -0.05 -0.34 -0.55 8.29 6.87 1bs9A1 TYR 142 HA -0.18 0.28 0.68 -0.75 4.56 4.58 1bs9A1 TYR 142 HB2 -0.21 0.01 0.04 -0.04 3.06 2.85 1bs9A1 TYR 142 HB3 -0.12 0.25 0.13 -0.04 2.98 3.20 1bs9A1 TYR 142 HD2 -0.09 -0.04 -0.09 -0.04 7.15 6.88 1bs9A1 TYR 142 HE2 0.02 -0.07 -0.05 -0.04 6.85 6.71 1bs9A1 GLU 143 H -0.29 0.43 -0.27 -0.55 8.60 7.92 1bs9A1 GLU 143 HA -0.19 0.18 1.01 -0.75 4.29 4.54 1bs9A1 GLU 143 HB2 -0.37 0.10 0.11 -0.04 2.09 1.89 1bs9A1 GLU 143 HB3 -0.21 -0.03 -0.03 -0.04 1.99 1.69 1bs9A1 GLU 143 HG2 -0.38 -0.01 -0.08 -0.04 2.34 1.83 1bs9A1 GLU 143 HG3 -0.64 -0.10 -0.24 -0.04 2.34 1.32 1bs9A1 VAL 144 H -0.16 0.66 0.44 -0.55 8.24 8.63 1bs9A1 VAL 144 HA -0.10 0.21 0.88 -0.75 4.13 4.36 1bs9A1 VAL 144 HB -0.70 -0.09 -0.02 -0.04 2.12 1.26 1bs9A1 VAL 144 HG13 -0.07 -0.02 -0.09 -0.04 0.97 0.75 1bs9A1 VAL 144 HG23 -0.32 0.04 -0.21 -0.04 0.95 0.42 1bs9A1 GLY 145 H 0.01 0.25 0.18 -0.55 8.43 8.32 1bs9A1 GLY 145 HA2 0.15 -0.03 0.33 -0.51 4.01 3.94 1bs9A1 GLY 145 HA3 -0.01 0.20 0.96 -0.51 4.01 4.65 1bs9A1 THR 146 H 0.11 -0.03 0.24 -0.55 8.28 8.05 1bs9A1 THR 146 HA 0.06 0.30 0.57 -0.75 4.39 4.57 1bs9A1 THR 146 HB 0.05 0.08 0.19 -0.04 4.32 4.60 1bs9A1 THR 146 HG23 0.08 0.03 0.03 -0.04 1.22 1.32 1bs9A1 CYS 147 H -0.03 0.40 -0.14 -0.55 8.50 8.18 1bs9A1 CYS 147 HA 0.02 -0.09 0.30 -0.75 4.58 4.06 1bs9A1 CYS 147 HB2 -0.17 -0.13 -0.65 -0.04 2.97 1.98 1bs9A1 CYS 147 HB3 -0.29 0.16 -0.21 -0.04 2.97 2.59 1bs9A1 ALA 148 H 0.05 0.06 0.18 -0.55 8.40 8.14 1bs9A1 ALA 148 HA 0.07 0.23 0.78 -0.75 4.34 4.67 1bs9A1 ALA 148 HB3 0.03 0.02 0.08 -0.04 1.41 1.50 1bs9A1 ALA 149 H 0.09 -0.10 -0.21 -0.55 8.40 7.62 1bs9A1 ALA 149 HA 0.04 0.26 0.78 -0.75 4.34 4.67 1bs9A1 ALA 149 HB3 0.04 0.00 0.09 -0.04 1.41 1.50 1bs9A1 GLY 150 H 0.07 0.27 0.13 -0.55 8.43 8.34 1bs9A1 GLY 150 HA2 0.24 0.07 0.26 -0.51 4.01 4.06 1bs9A1 GLY 150 HA3 0.08 0.12 0.38 -0.51 4.01 4.08 1bs9A1 GLY 151 H 0.06 0.46 0.09 -0.55 8.43 8.49 1bs9A1 GLY 151 HA2 0.04 0.20 0.13 -0.51 4.01 3.88 1bs9A1 GLY 151 HA3 -0.03 -0.02 0.31 -0.51 4.01 3.76 1bs9A1 PHE 152 H -0.13 0.29 0.29 -0.55 8.34 8.24 1bs9A1 PHE 152 HA 0.01 0.12 0.23 -0.75 4.62 4.22 1bs9A1 PHE 152 HB2 -0.01 -0.01 0.15 -0.04 3.15 3.23 1bs9A1 PHE 152 HB3 0.00 0.07 0.17 -0.04 3.06 3.26 1bs9A1 PHE 152 HD2 0.03 0.08 -0.04 -0.04 7.28 7.30 1bs9A1 PHE 152 HE2 -0.10 -0.07 -0.01 -0.04 7.38 7.17 1bs9A1 PHE 152 HZ -0.38 -0.09 0.01 -0.04 7.32 6.81 1bs9A1 ASP 153 H -0.34 0.34 -0.19 -0.55 8.40 7.66 1bs9A1 ASP 153 HA 0.05 0.18 0.77 -0.75 4.63 4.87 1bs9A1 ASP 153 HB2 -0.19 -0.12 -0.23 -0.04 2.71 2.12 1bs9A1 ASP 153 HB3 -0.03 0.01 0.05 -0.04 2.70 2.69 1bs9A1 GLN 154 H -0.01 0.35 -0.32 -0.55 8.47 7.94 1bs9A1 GLN 154 HA -0.06 -0.09 -0.04 -0.75 4.36 3.42 1bs9A1 GLN 154 HB2 -0.02 0.05 -0.06 -0.04 2.15 2.07 1bs9A1 GLN 154 HB3 0.01 -0.06 0.04 -0.04 2.02 1.96 1bs9A1 GLN 154 HG2 0.01 -0.04 -0.07 -0.04 2.40 2.26 1bs9A1 GLN 154 HG3 -0.01 0.07 -0.26 -0.04 2.39 2.14 1bs9A1 GLN 154 HE21 0.02 -0.07 -0.10 -0.04 6.97 6.78 1bs9A1 GLN 154 HE22 0.01 -0.03 -0.10 -0.04 7.69 7.53 1bs9A1 ARG 155 H -0.13 0.36 0.05 -0.55 8.46 8.19 1bs9A1 ARG 155 HA -0.23 0.09 0.51 -0.75 4.34 3.95 1bs9A1 ARG 155 HB2 -0.15 -0.08 0.01 -0.04 1.90 1.63 1bs9A1 ARG 155 HB3 -0.32 0.07 0.01 -0.04 1.80 1.52 1bs9A1 ARG 155 HG2 -0.24 0.09 0.06 -0.04 1.67 1.55 1bs9A1 ARG 155 HG3 -0.33 -0.09 -0.05 -0.04 1.67 1.16 1bs9A1 ARG 155 HD2 -1.55 0.03 -0.01 -0.04 3.22 1.65 1bs9A1 ARG 155 HD3 -0.47 0.04 -0.01 -0.04 3.22 2.74 1bs9A1 PRO 156 HA -0.00 0.05 0.50 -0.51 4.44 4.48 1bs9A1 PRO 156 HB2 0.04 0.15 -0.03 -0.04 2.28 2.40 1bs9A1 PRO 156 HB3 0.01 -0.01 0.08 -0.04 2.02 2.06 1bs9A1 PRO 156 HG2 0.13 0.00 -0.03 -0.04 2.03 2.09 1bs9A1 PRO 156 HG3 0.04 0.04 0.04 -0.04 2.03 2.10 1bs9A1 PRO 156 HD2 -0.25 0.05 0.18 -0.04 3.68 3.63 1bs9A1 PRO 156 HD3 -0.11 0.18 0.17 -0.04 3.65 3.85 1bs9A1 ALA 157 H 0.01 0.08 0.12 -0.55 8.40 8.06 1bs9A1 ALA 157 HA 0.01 0.07 0.47 -0.75 4.34 4.14 1bs9A1 ALA 157 HB3 0.01 0.00 0.08 -0.04 1.41 1.46 1bs9A1 GLY 158 H 0.02 0.17 0.14 -0.55 8.43 8.21 1bs9A1 GLY 158 HA2 0.01 -0.01 0.30 -0.51 4.01 3.80 1bs9A1 GLY 158 HA3 0.03 0.14 0.59 -0.51 4.01 4.25 1bs9A1 PHE 159 H 0.18 0.35 -0.25 -0.55 8.34 8.06 1bs9A1 PHE 159 HA 0.00 0.02 0.38 -0.75 4.62 4.26 1bs9A1 PHE 159 HB2 -0.01 0.15 0.03 -0.04 3.15 3.27 1bs9A1 PHE 159 HB3 -0.02 -0.07 -0.03 -0.04 3.06 2.90 1bs9A1 PHE 159 HD2 0.04 -0.07 -0.14 -0.04 7.28 7.07 1bs9A1 PHE 159 HE2 0.07 -0.08 -0.13 -0.04 7.38 7.20 1bs9A1 PHE 159 HZ 0.03 0.15 -0.25 -0.04 7.32 7.21 1bs9A1 SER 160 H -0.80 0.25 0.19 -0.55 8.46 7.56 1bs9A1 SER 160 HA -0.17 0.03 0.68 -0.75 4.49 4.27 1bs9A1 SER 160 HB2 -0.13 0.09 -0.11 -0.04 3.95 3.75 1bs9A1 SER 160 HB3 -0.21 -0.01 0.07 -0.04 3.93 3.73 1bs9A1 CYS 161 H 0.00 0.10 0.11 -0.55 8.50 8.17 1bs9A1 CYS 161 HA -0.19 0.38 0.95 -0.75 4.58 4.96 1bs9A1 CYS 161 HB2 0.17 0.05 0.00 -0.04 2.97 3.15 1bs9A1 CYS 161 HB3 -0.10 -0.09 0.10 -0.04 2.97 2.84 1bs9A1 PRO 162 HA -0.06 0.07 0.44 -0.51 4.44 4.39 1bs9A1 PRO 162 HB2 -0.03 0.07 0.02 -0.04 2.28 2.30 1bs9A1 PRO 162 HB3 -0.04 0.01 0.10 -0.04 2.02 2.06 1bs9A1 PRO 162 HG2 -0.03 0.05 0.09 -0.04 2.03 2.10 1bs9A1 PRO 162 HG3 -0.06 0.02 0.08 -0.04 2.03 2.02 1bs9A1 PRO 162 HD2 -0.04 0.15 0.28 -0.04 3.68 4.03 1bs9A1 PRO 162 HD3 -0.12 0.31 0.27 -0.04 3.65 4.06 1bs9A1 SER 163 H -0.07 0.13 -0.33 -0.55 8.46 7.65 1bs9A1 SER 163 HA -0.04 0.25 0.73 -0.75 4.49 4.67 1bs9A1 SER 163 HB2 -0.06 -0.01 -0.05 -0.04 3.95 3.78 1bs9A1 SER 163 HB3 -0.05 0.03 0.08 -0.04 3.93 3.94 1bs9A1 ALA 164 H -0.07 0.48 -0.46 -0.55 8.40 7.80 1bs9A1 ALA 164 HA -0.36 -0.03 0.30 -0.75 4.34 3.49 1bs9A1 ALA 164 HB3 0.09 0.01 0.10 -0.04 1.41 1.57 1bs9A1 ALA 165 H -0.01 0.14 -0.31 -0.55 8.40 7.67 1bs9A1 ALA 165 HA 0.05 0.06 0.28 -0.75 4.34 3.99 1bs9A1 ALA 165 HB3 0.02 0.01 0.06 -0.04 1.41 1.46 1bs9A1 LYS 166 H -0.02 0.45 -0.40 -0.55 8.42 7.89 1bs9A1 LYS 166 HA 0.12 0.24 0.71 -0.75 4.32 4.63 1bs9A1 LYS 166 HB2 -0.03 0.05 -0.03 -0.04 1.87 1.82 1bs9A1 LYS 166 HB3 0.00 -0.13 -0.18 -0.04 1.79 1.44 1bs9A1 LYS 166 HG2 -0.01 0.18 -0.05 -0.04 1.46 1.54 1bs9A1 LYS 166 HG3 -0.00 -0.20 -0.16 -0.04 1.46 1.05 1bs9A1 LYS 166 HD2 -0.02 -0.17 -0.01 -0.04 1.69 1.45 1bs9A1 LYS 166 HD3 -0.01 0.13 -0.07 -0.04 1.68 1.69 1bs9A1 LYS 166 HE2 -0.02 0.01 0.05 -0.04 2.99 3.00 1bs9A1 LYS 166 HE3 -0.01 -0.18 0.00 -0.04 2.99 2.76 1bs9A1 ILE 167 H -0.05 0.45 -0.14 -0.55 8.25 7.96 1bs9A1 ILE 167 HA -0.21 0.25 1.01 -0.75 4.18 4.48 1bs9A1 ILE 167 HB -0.45 0.03 0.05 -0.04 1.89 1.47 1bs9A1 ILE 167 HG12 -0.36 -0.03 -0.22 -0.04 1.49 0.84 1bs9A1 ILE 167 HG13 -0.24 0.10 -0.28 -0.04 1.21 0.74 1bs9A1 ILE 167 HG23 -0.57 -0.04 -0.28 -0.04 0.93 -0.00 1bs9A1 ILE 167 HD13 -0.48 -0.05 -0.23 -0.04 0.88 0.09 1bs9A1 LYS 168 H -0.39 0.57 0.45 -0.55 8.42 8.49 1bs9A1 LYS 168 HA -0.46 0.40 0.67 -0.75 4.32 4.17 1bs9A1 LYS 168 HB2 -0.44 -0.08 0.17 -0.04 1.87 1.48 1bs9A1 LYS 168 HB3 -0.85 -0.11 0.00 -0.04 1.79 0.80 1bs9A1 LYS 168 HG2 -1.99 0.09 -0.24 -0.04 1.46 -0.72 1bs9A1 LYS 168 HG3 -0.92 -0.07 -0.03 -0.04 1.46 0.41 1bs9A1 LYS 168 HD2 -0.46 -0.14 -0.03 -0.04 1.69 1.01 1bs9A1 LYS 168 HD3 -0.49 0.19 0.18 -0.04 1.68 1.52 1bs9A1 LYS 168 HE2 -0.39 0.14 0.01 -0.04 2.99 2.72 1bs9A1 LYS 168 HE3 -0.42 -0.06 -0.02 -0.04 2.99 2.45 1bs9A1 SER 169 H -0.36 0.65 0.33 -0.55 8.46 8.54 1bs9A1 SER 169 HA -0.06 0.24 1.06 -0.75 4.49 4.97 1bs9A1 SER 169 HB2 0.15 0.03 -0.14 -0.04 3.95 3.95 1bs9A1 SER 169 HB3 0.08 0.05 0.03 -0.04 3.93 4.04 1bs9A1 TYR 170 H 0.01 0.51 0.41 -0.55 8.29 8.66 1bs9A1 TYR 170 HA -0.28 0.49 1.00 -0.75 4.56 5.01 1bs9A1 TYR 170 HB2 -0.40 -0.13 0.23 -0.04 3.06 2.72 1bs9A1 TYR 170 HB3 -0.68 -0.07 0.00 -0.04 2.98 2.19 1bs9A1 TYR 170 HD2 -0.77 0.06 -0.06 -0.04 7.15 6.34 1bs9A1 TYR 170 HE2 -0.20 0.04 -0.08 -0.04 6.85 6.57 1bs9A1 CYS 171 H -0.30 0.65 0.38 -0.55 8.50 8.70 1bs9A1 CYS 171 HA -0.48 -0.06 0.62 -0.75 4.58 3.90 1bs9A1 CYS 171 HB2 -0.79 0.04 -0.24 -0.04 2.97 1.93 1bs9A1 CYS 171 HB3 -2.28 0.11 -0.15 -0.04 2.97 0.61 1bs9A1 ASP 172 H 0.22 0.15 0.13 -0.55 8.40 8.34 1bs9A1 ASP 172 HA 0.06 0.00 0.90 -0.75 4.63 4.84 1bs9A1 ASP 172 HB2 0.27 0.04 0.08 -0.04 2.71 3.05 1bs9A1 ASP 172 HB3 0.12 -0.05 0.10 -0.04 2.70 2.83 1bs9A1 ALA 173 H 0.04 0.20 0.04 -0.55 8.40 8.15 1bs9A1 ALA 173 HA 0.01 0.02 0.14 -0.75 4.34 3.75 1bs9A1 ALA 173 HB3 0.02 0.10 -0.01 -0.04 1.41 1.48 1bs9A1 SER 174 H 0.04 0.02 -0.24 -0.55 8.46 7.74 1bs9A1 SER 174 HA 0.00 0.14 0.46 -0.75 4.49 4.34 1bs9A1 SER 174 HB2 0.00 -0.04 0.16 -0.04 3.95 4.03 1bs9A1 SER 174 HB3 0.01 0.09 0.05 -0.04 3.93 4.05 1bs9A1 ASP 175 H 0.05 0.40 -0.50 -0.55 8.40 7.80 1bs9A1 ASP 175 HA 0.05 0.18 0.46 -0.75 4.63 4.56 1bs9A1 ASP 175 HB2 0.21 -0.05 0.02 -0.04 2.71 2.85 1bs9A1 ASP 175 HB3 0.09 0.07 0.07 -0.04 2.70 2.89 1bs9A1 PRO 176 HA -0.14 0.29 0.37 -0.51 4.44 4.46 1bs9A1 PRO 176 HB2 -0.55 0.05 -0.02 -0.04 2.28 1.71 1bs9A1 PRO 176 HB3 -0.23 0.22 -0.07 -0.04 2.02 1.89 1bs9A1 PRO 176 HG2 -1.03 0.02 -0.09 -0.04 2.03 0.89 1bs9A1 PRO 176 HG3 -0.27 -0.03 -0.26 -0.04 2.03 1.44 1bs9A1 PRO 176 HD2 -0.10 -0.02 0.09 -0.04 3.68 3.62 1bs9A1 PRO 176 HD3 -0.08 0.23 -0.19 -0.04 3.65 3.57 1bs9A1 TYR 177 H -0.06 -0.19 -0.34 -0.55 8.29 7.15 1bs9A1 TYR 177 HA 0.19 0.30 0.93 -0.75 4.56 5.23 1bs9A1 TYR 177 HB2 -0.36 -0.09 0.08 -0.04 3.06 2.65 1bs9A1 TYR 177 HB3 0.05 0.01 0.02 -0.04 2.98 3.02 1bs9A1 TYR 177 HD2 -0.36 -0.01 0.02 -0.04 7.15 6.76 1bs9A1 TYR 177 HE2 -0.08 0.02 -0.00 -0.04 6.85 6.75 1bs9A1 CYS 178 H 0.15 -0.08 -0.02 -0.55 8.50 8.01 1bs9A1 CYS 178 HA 0.00 0.18 0.77 -0.75 4.58 4.78 1bs9A1 CYS 178 HB2 -0.04 0.15 -0.13 -0.04 2.97 2.90 1bs9A1 CYS 178 HB3 0.10 0.02 -0.55 -0.04 2.97 2.49 1bs9A1 CYS 179 H 0.02 -0.08 -0.32 -0.55 8.50 7.57 1bs9A1 CYS 179 HA 0.03 0.15 0.33 -0.75 4.58 4.33 1bs9A1 CYS 179 HB2 -0.06 -0.08 -0.22 -0.04 2.97 2.56 1bs9A1 CYS 179 HB3 -0.01 0.15 0.07 -0.04 2.97 3.15 1bs9A1 ASN 180 H 0.01 0.01 0.07 -0.55 8.53 8.08 1bs9A1 ASN 180 HA -0.01 0.27 0.81 -0.75 4.76 5.07 1bs9A1 ASN 180 HB2 0.00 0.02 0.20 -0.04 2.88 3.06 1bs9A1 ASN 180 HB3 0.02 0.13 0.02 -0.04 2.79 2.92 1bs9A1 ASN 180 HD21 0.01 -0.02 0.01 -0.04 7.03 6.99 1bs9A1 ASN 180 HD22 0.01 0.06 0.03 -0.04 7.74 7.80 1bs9A1 GLY 181 H -0.02 0.28 -0.34 -0.55 8.43 7.80 1bs9A1 GLY 181 HA2 -0.02 0.12 0.55 -0.51 4.01 4.16 1bs9A1 GLY 181 HA3 -0.02 -0.12 0.20 -0.51 4.01 3.56 1bs9A1 SER 182 H -0.03 0.03 0.14 -0.55 8.46 8.06 1bs9A1 SER 182 HA -0.08 0.28 0.93 -0.75 4.49 4.87 1bs9A1 SER 182 HB2 -0.03 -0.01 0.16 -0.04 3.95 4.03 1bs9A1 SER 182 HB3 -0.03 0.12 -0.16 -0.04 3.93 3.81 1bs9A1 ASN 183 H -0.03 0.69 0.16 -0.55 8.53 8.80 1bs9A1 ASN 183 HA -0.02 0.26 1.10 -0.75 4.76 5.36 1bs9A1 ASN 183 HB2 -0.01 0.11 0.04 -0.04 2.88 2.98 1bs9A1 ASN 183 HB3 -0.00 -0.02 0.20 -0.04 2.79 2.92 1bs9A1 ASN 183 HD21 -0.00 0.03 -0.00 -0.04 7.03 7.01 1bs9A1 ASN 183 HD22 -0.00 0.12 0.03 -0.04 7.74 7.85 1bs9A1 ALA 184 H -0.01 0.33 0.11 -0.55 8.40 8.29 1bs9A1 ALA 184 HA 0.06 0.02 0.43 -0.75 4.34 4.10 1bs9A1 ALA 184 HB3 0.09 0.05 0.08 -0.04 1.41 1.59 1bs9A1 ALA 185 H 0.02 0.13 -0.25 -0.55 8.40 7.75 1bs9A1 ALA 185 HA 0.04 0.09 0.38 -0.75 4.34 4.10 1bs9A1 ALA 185 HB3 0.00 0.03 0.02 -0.04 1.41 1.42 1bs9A1 THR 186 H 0.01 0.32 -0.33 -0.55 8.28 7.73 1bs9A1 THR 186 HA -0.10 0.07 0.37 -0.75 4.39 3.97 1bs9A1 THR 186 HB 0.03 0.14 -0.11 -0.04 4.32 4.33 1bs9A1 THR 186 HG23 -0.01 -0.05 -0.14 -0.04 1.22 0.98 1bs9A1 HIS 187 H 0.15 0.39 -0.26 -0.55 8.41 8.14 1bs9A1 HIS 187 HA -0.03 -0.04 0.47 -0.75 4.63 4.27 1bs9A1 HIS 187 HB2 0.26 -0.08 0.17 -0.04 3.26 3.57 1bs9A1 HIS 187 HB3 0.20 0.21 0.10 -0.04 3.20 3.67 1bs9A1 HIS 187 HD2 0.11 0.05 -0.02 -0.04 6.97 7.06 1bs9A1 HIS 187 HE1 0.15 0.36 0.20 -0.04 7.75 8.42 1bs9A1 GLN 188 H 0.02 0.45 -0.34 -0.55 8.47 8.05 1bs9A1 GLN 188 HA 0.04 0.08 0.69 -0.75 4.36 4.42 1bs9A1 GLN 188 HB2 0.01 0.15 0.11 -0.04 2.15 2.38 1bs9A1 GLN 188 HB3 -0.01 -0.02 0.14 -0.04 2.02 2.09 1bs9A1 GLN 188 HG2 0.10 0.05 -0.01 -0.04 2.40 2.49 1bs9A1 GLN 188 HG3 0.04 0.02 0.02 -0.04 2.39 2.42 1bs9A1 GLN 188 HE21 0.31 -0.03 -0.07 -0.04 6.97 7.14 1bs9A1 GLN 188 HE22 0.21 0.04 -0.06 -0.04 7.69 7.84 1bs9A1 GLY 189 H -0.28 0.42 -0.24 -0.55 8.43 7.78 1bs9A1 GLY 189 HA2 -0.05 0.21 0.71 -0.51 4.01 4.38 1bs9A1 GLY 189 HA3 -0.12 0.06 0.29 -0.51 4.01 3.73 1bs9A1 TYR 190 H 0.04 0.24 -0.18 -0.55 8.29 7.83 1bs9A1 TYR 190 HA 0.03 0.07 0.19 -0.75 4.56 4.10 1bs9A1 TYR 190 HB2 0.09 0.04 0.02 -0.04 3.06 3.18 1bs9A1 TYR 190 HB3 0.11 0.03 0.03 -0.04 2.98 3.11 1bs9A1 TYR 190 HD2 -0.03 0.04 -0.04 -0.04 7.15 7.08 1bs9A1 TYR 190 HE2 0.06 -0.05 0.04 -0.04 6.85 6.86 1bs9A1 GLY 191 H 0.20 0.16 -0.27 -0.55 8.43 7.97 1bs9A1 GLY 191 HA2 0.12 0.07 0.35 -0.51 4.01 4.05 1bs9A1 GLY 191 HA3 0.08 0.08 0.29 -0.51 4.01 3.95 1bs9A1 SER 192 H 0.01 0.17 -0.15 -0.55 8.46 7.94 1bs9A1 SER 192 HA -0.01 0.13 0.55 -0.75 4.49 4.41 1bs9A1 SER 192 HB2 -0.02 0.03 0.06 -0.04 3.95 3.98 1bs9A1 SER 192 HB3 -0.02 -0.03 0.14 -0.04 3.93 3.97 1bs9A1 GLU 193 H -0.05 0.33 -0.12 -0.55 8.60 8.21 1bs9A1 GLU 193 HA -0.17 0.12 0.38 -0.75 4.29 3.86 1bs9A1 GLU 193 HB2 -0.18 0.01 0.05 -0.04 2.09 1.93 1bs9A1 GLU 193 HB3 -0.21 -0.07 0.07 -0.04 1.99 1.73 1bs9A1 GLU 193 HG2 -1.36 0.03 -0.26 -0.04 2.34 0.72 1bs9A1 GLU 193 HG3 -0.39 0.03 0.01 -0.04 2.34 1.96 1bs9A1 TYR 194 H -0.02 0.55 -0.06 -0.55 8.29 8.21 1bs9A1 TYR 194 HA -0.12 0.19 0.88 -0.75 4.56 4.75 1bs9A1 TYR 194 HB2 -0.43 0.08 0.04 -0.04 3.06 2.71 1bs9A1 TYR 194 HB3 -1.08 -0.01 0.08 -0.04 2.98 1.92 1bs9A1 TYR 194 HD2 -0.00 -0.00 -0.03 -0.04 7.15 7.08 1bs9A1 TYR 194 HE2 0.15 -0.04 -0.09 -0.04 6.85 6.83 1bs9A1 GLY 195 H -0.00 0.36 -0.16 -0.55 8.43 8.08 1bs9A1 GLY 195 HA2 0.01 -0.04 0.35 -0.51 4.01 3.82 1bs9A1 GLY 195 HA3 0.01 0.22 0.34 -0.51 4.01 4.07 1bs9A1 SER 196 H 0.01 0.19 -0.20 -0.55 8.46 7.91 1bs9A1 SER 196 HA 0.03 0.12 0.48 -0.75 4.49 4.36 1bs9A1 SER 196 HB2 0.01 0.04 0.05 -0.04 3.95 4.01 1bs9A1 SER 196 HB3 0.02 0.01 0.03 -0.04 3.93 3.95 1bs9A1 GLN 197 H 0.06 0.11 -0.22 -0.55 8.47 7.87 1bs9A1 GLN 197 HA 0.10 0.09 0.47 -0.75 4.36 4.27 1bs9A1 GLN 197 HB2 0.13 0.05 0.06 -0.04 2.15 2.36 1bs9A1 GLN 197 HB3 0.19 0.04 -0.03 -0.04 2.02 2.18 1bs9A1 GLN 197 HG2 0.13 0.03 0.03 -0.04 2.40 2.54 1bs9A1 GLN 197 HG3 0.14 -0.02 0.06 -0.04 2.39 2.53 1bs9A1 GLN 197 HE21 0.31 -0.04 -0.01 -0.04 6.97 7.19 1bs9A1 GLN 197 HE22 0.18 0.03 0.02 -0.04 7.69 7.88 1bs9A1 ALA 198 H 0.03 0.52 -0.20 -0.55 8.40 8.20 1bs9A1 ALA 198 HA 0.23 0.07 0.41 -0.75 4.34 4.30 1bs9A1 ALA 198 HB3 0.04 0.01 0.04 -0.04 1.41 1.46 1bs9A1 LEU 199 H 0.08 0.49 -0.12 -0.55 8.37 8.27 1bs9A1 LEU 199 HA 0.10 0.03 0.39 -0.75 4.35 4.11 1bs9A1 LEU 199 HB2 0.05 -0.01 0.10 -0.04 1.64 1.74 1bs9A1 LEU 199 HB3 0.05 0.07 0.13 -0.04 1.64 1.85 1bs9A1 LEU 199 HG 0.04 0.02 -0.18 -0.04 1.64 1.48 1bs9A1 LEU 199 HD13 0.08 -0.01 -0.09 -0.04 0.93 0.87 1bs9A1 LEU 199 HD23 0.01 -0.00 -0.06 -0.04 0.89 0.80 1bs9A1 ALA 200 H 0.10 0.51 -0.21 -0.55 8.40 8.25 1bs9A1 ALA 200 HA 0.06 0.02 0.42 -0.75 4.34 4.09 1bs9A1 ALA 200 HB3 0.09 0.03 0.09 -0.04 1.41 1.58 1bs9A1 PHE 201 H 0.26 0.44 -0.24 -0.55 8.34 8.24 1bs9A1 PHE 201 HA 0.03 0.04 0.48 -0.75 4.62 4.41 1bs9A1 PHE 201 HB2 0.06 -0.02 0.10 -0.04 3.15 3.25 1bs9A1 PHE 201 HB3 0.06 0.09 0.16 -0.04 3.06 3.34 1bs9A1 PHE 201 HD2 0.01 -0.06 -0.08 -0.04 7.28 7.11 1bs9A1 PHE 201 HE2 -0.05 0.04 -0.09 -0.04 7.38 7.24 1bs9A1 PHE 201 HZ -0.06 0.12 -0.29 -0.04 7.32 7.05 1bs9A1 VAL 202 H 0.18 0.51 -0.10 -0.55 8.24 8.29 1bs9A1 VAL 202 HA -0.11 0.06 0.39 -0.75 4.13 3.71 1bs9A1 VAL 202 HB 0.10 0.06 0.12 -0.04 2.12 2.35 1bs9A1 VAL 202 HG13 0.04 -0.01 -0.19 -0.04 0.97 0.78 1bs9A1 VAL 202 HG23 0.14 0.03 -0.04 -0.04 0.95 1.03 1bs9A1 LYS 203 H 0.06 0.62 -0.15 -0.55 8.42 8.40 1bs9A1 LYS 203 HA 0.17 -0.01 0.43 -0.75 4.32 4.16 1bs9A1 LYS 203 HB2 0.05 0.07 0.15 -0.04 1.87 2.09 1bs9A1 LYS 203 HB3 0.05 -0.04 -0.01 -0.04 1.79 1.75 1bs9A1 LYS 203 HG2 0.07 -0.00 0.01 -0.04 1.46 1.49 1bs9A1 LYS 203 HG3 0.11 0.03 0.02 -0.04 1.46 1.58 1bs9A1 LYS 203 HD2 -0.03 -0.02 -0.05 -0.04 1.69 1.54 1bs9A1 LYS 203 HD3 0.02 -0.03 -0.13 -0.04 1.68 1.50 1bs9A1 LYS 203 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.92 1bs9A1 LYS 203 HE3 -0.09 0.04 -0.01 -0.04 2.99 2.89 1bs9A1 SER 204 H -0.04 0.51 -0.27 -0.55 8.46 8.10 1bs9A1 SER 204 HA -0.02 -0.02 0.36 -0.75 4.49 4.06 1bs9A1 SER 204 HB2 -0.04 -0.08 0.09 -0.04 3.95 3.88 1bs9A1 SER 204 HB3 -0.01 -0.03 0.13 -0.04 3.93 3.98 1bs9A1 LYS 205 H -0.22 0.35 -0.34 -0.55 8.42 7.66 1bs9A1 LYS 205 HA -0.15 0.06 0.57 -0.75 4.32 4.05 1bs9A1 LYS 205 HB2 -0.27 -0.01 0.09 -0.04 1.87 1.63 1bs9A1 LYS 205 HB3 -0.19 0.09 0.07 -0.04 1.79 1.72 1bs9A1 LYS 205 HG2 -0.82 0.03 0.03 -0.04 1.46 0.66 1bs9A1 LYS 205 HG3 -0.72 0.01 0.09 -0.04 1.46 0.81 1bs9A1 LYS 205 HD2 -0.17 0.04 0.09 -0.04 1.69 1.61 1bs9A1 LYS 205 HD3 -0.22 -0.07 -0.08 -0.04 1.68 1.27 1bs9A1 LYS 205 HE2 -0.18 -0.13 0.03 -0.04 2.99 2.66 1bs9A1 LYS 205 HE3 -0.20 0.06 0.13 -0.04 2.99 2.94 1bs9A1 LEU 206 H -0.07 0.36 -0.07 -0.55 8.37 8.05 1bs9A1 LEU 206 HA -0.09 0.12 0.49 -0.75 4.35 4.12 1bs9A1 LEU 206 HB2 -0.07 -0.01 0.06 -0.04 1.64 1.58 1bs9A1 LEU 206 HB3 -0.28 -0.05 -0.06 -0.04 1.64 1.21 1bs9A1 LEU 206 HG -0.12 0.09 -0.06 -0.04 1.64 1.51 1bs9A1 LEU 206 HD13 -0.39 -0.04 -0.14 -0.04 0.93 0.33 1bs9A1 LEU 206 HD23 -0.13 0.01 -0.10 -0.04 0.89 0.62 1bs9A1 GLY 207 H 0.02 0.53 -0.13 -0.55 8.43 8.30 1bs9A1 GLY 207 HA2 0.02 0.03 0.13 -0.51 4.01 3.68 1bs9A1 GLY 207 HA3 0.02 0.18 0.55 -0.51 4.01 4.24