============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 16 1.000 2.684 3.884 1.645 -99.200 -91.000 TRP 31 1.040 0.805 -2.934 -2.244 -99.200 -91.000 TRP6 31 1.020 0.745 -0.562 -2.284 -99.200 -91.000 HIS 39 0.900 5.773 -3.055 7.766 -99.200 -91.000 PHE 43 1.000 -5.476 0.877 -2.392 -99.200 -91.000 HIS 58 0.900 -9.540 0.185 7.329 -99.200 -91.000 PHE 63 1.000 2.669 -10.272 13.030 -99.200 -91.000 PHE 69 1.000 -2.693 -5.510 -0.180 -99.200 -91.000 PHE 73 1.000 -4.720 -1.475 -7.253 -99.200 -91.000 TYR 79 0.840 -8.279 1.266 -5.867 -99.200 -91.000 TYR 81 0.840 -1.157 3.392 -0.881 -99.200 -91.000 TYR 82 0.840 -5.874 5.377 5.457 -99.200 -91.000 HIS 86 0.900 3.982 3.320 11.550 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1m9wA9 ALA 1 HA -0.03 -0.23 0.30 -0.75 4.34 3.63 1m9wA9 ALA 1 HB3 -0.02 -0.02 0.04 -0.04 1.41 1.37 1m9wA9 ASN 2 H -0.05 -0.07 0.17 -0.55 8.53 8.03 1m9wA9 ASN 2 HA -0.09 -0.10 0.45 -0.75 4.76 4.26 1m9wA9 ASN 2 HB2 -0.05 -0.06 0.09 -0.04 2.88 2.82 1m9wA9 ASN 2 HB3 -0.05 0.08 0.14 -0.04 2.79 2.92 1m9wA9 ASN 2 HD21 -0.07 -0.10 0.12 -0.04 7.03 6.94 1m9wA9 ASN 2 HD22 -0.08 0.00 0.01 -0.04 7.74 7.64 1m9wA9 ALA 3 H -0.14 0.55 0.14 -0.55 8.40 8.41 1m9wA9 ALA 3 HA -0.12 0.25 0.73 -0.75 4.34 4.44 1m9wA9 ALA 3 HB3 -0.19 0.01 0.06 -0.04 1.41 1.26 1m9wA9 THR 4 H -0.18 0.44 0.25 -0.55 8.28 8.25 1m9wA9 THR 4 HA -0.21 0.10 0.54 -0.75 4.39 4.08 1m9wA9 THR 4 HB -0.08 -0.01 0.03 -0.04 4.32 4.22 1m9wA9 THR 4 HG23 -0.05 0.03 0.03 -0.04 1.22 1.20 1m9wA9 VAL 5 H -0.11 0.44 0.08 -0.55 8.24 8.10 1m9wA9 VAL 5 HA -0.04 0.31 0.67 -0.75 4.13 4.32 1m9wA9 VAL 5 HB -0.14 0.14 -0.12 -0.04 2.12 1.96 1m9wA9 VAL 5 HG13 -1.01 -0.01 -0.42 -0.04 0.97 -0.51 1m9wA9 VAL 5 HG23 0.33 -0.03 -0.47 -0.04 0.95 0.74 1m9wA9 LYS 6 H 0.11 0.65 0.19 -0.55 8.42 8.81 1m9wA9 LYS 6 HA 0.13 0.26 0.96 -0.75 4.32 4.91 1m9wA9 LYS 6 HB2 0.09 -0.07 0.13 -0.04 1.87 1.97 1m9wA9 LYS 6 HB3 0.08 0.08 -0.02 -0.04 1.79 1.89 1m9wA9 LYS 6 HG2 0.04 0.04 -0.08 -0.04 1.46 1.41 1m9wA9 LYS 6 HG3 0.04 -0.02 -0.12 -0.04 1.46 1.32 1m9wA9 LYS 6 HD2 0.02 0.00 -0.03 -0.04 1.69 1.65 1m9wA9 LYS 6 HD3 0.04 -0.01 0.03 -0.04 1.68 1.69 1m9wA9 LYS 6 HE2 0.04 0.06 -0.04 -0.04 2.99 3.02 1m9wA9 LYS 6 HE3 0.03 0.02 -0.02 -0.04 2.99 2.98 1m9wA9 MET 7 H 0.19 0.88 0.30 -0.55 8.47 9.30 1m9wA9 MET 7 HA 0.31 0.00 0.57 -0.75 4.52 4.65 1m9wA9 MET 7 HB2 0.16 -0.05 0.02 -0.04 2.15 2.24 1m9wA9 MET 7 HB3 0.38 0.01 -0.12 -0.04 2.03 2.26 1m9wA9 MET 7 HG2 0.42 0.02 -0.23 -0.04 2.63 2.80 1m9wA9 MET 7 HG3 0.49 -0.03 -0.33 -0.04 2.56 2.64 1m9wA9 MET 7 HE3 0.05 -0.02 -0.35 -0.04 2.10 1.74 1m9wA9 GLY 8 H 0.07 0.34 -0.01 -0.55 8.43 8.28 1m9wA9 GLY 8 HA2 -0.04 0.13 0.45 -0.51 4.01 4.04 1m9wA9 GLY 8 HA3 0.13 0.03 0.90 -0.51 4.01 4.55 1m9wA9 SER 9 H -0.02 0.45 0.37 -0.55 8.46 8.72 1m9wA9 SER 9 HA 0.04 0.09 0.36 -0.75 4.49 4.23 1m9wA9 SER 9 HB2 0.01 0.12 0.09 -0.04 3.95 4.13 1m9wA9 SER 9 HB3 -0.01 -0.09 0.11 -0.04 3.93 3.90 1m9wA9 ASP 10 H 0.03 0.16 0.15 -0.55 8.40 8.19 1m9wA9 ASP 10 HA 0.02 0.17 0.31 -0.75 4.63 4.38 1m9wA9 ASP 10 HB2 0.02 -0.04 0.12 -0.04 2.71 2.77 1m9wA9 ASP 10 HB3 0.01 0.04 0.07 -0.04 2.70 2.77 1m9wA9 SER 11 H 0.01 -0.02 -0.54 -0.55 8.46 7.36 1m9wA9 SER 11 HA 0.00 0.13 0.48 -0.75 4.49 4.35 1m9wA9 SER 11 HB2 -0.00 0.05 0.05 -0.04 3.95 4.00 1m9wA9 SER 11 HB3 0.00 -0.03 0.01 -0.04 3.93 3.86 1m9wA9 GLY 12 H -0.00 0.44 -0.40 -0.55 8.43 7.92 1m9wA9 GLY 12 HA2 -0.01 0.01 0.16 -0.51 4.01 3.66 1m9wA9 GLY 12 HA3 -0.01 0.10 0.54 -0.51 4.01 4.13 1m9wA9 ALA 13 H -0.04 0.24 0.04 -0.55 8.40 8.09 1m9wA9 ALA 13 HA -0.09 0.21 0.78 -0.75 4.34 4.48 1m9wA9 ALA 13 HB3 -0.05 0.02 -0.11 -0.04 1.41 1.23 1m9wA9 LEU 14 H -0.21 0.23 0.07 -0.55 8.37 7.91 1m9wA9 LEU 14 HA -0.34 0.11 0.53 -0.75 4.35 3.90 1m9wA9 LEU 14 HB2 -0.71 -0.05 0.15 -0.04 1.64 0.98 1m9wA9 LEU 14 HB3 -0.98 0.18 0.12 -0.04 1.64 0.91 1m9wA9 LEU 14 HG -0.33 -0.03 0.08 -0.04 1.64 1.32 1m9wA9 LEU 14 HD13 -0.18 0.01 0.08 -0.04 0.93 0.81 1m9wA9 LEU 14 HD23 -0.15 -0.02 -0.03 -0.04 0.89 0.66 1m9wA9 VAL 15 H -0.17 0.57 0.30 -0.55 8.24 8.39 1m9wA9 VAL 15 HA -0.53 0.12 0.59 -0.75 4.13 3.56 1m9wA9 VAL 15 HB -0.13 0.15 -0.21 -0.04 2.12 1.89 1m9wA9 VAL 15 HG13 -0.04 -0.02 -0.15 -0.04 0.97 0.72 1m9wA9 VAL 15 HG23 0.02 0.04 0.05 -0.04 0.95 1.02 1m9wA9 PHE 16 H -0.40 0.22 0.11 -0.55 8.34 7.71 1m9wA9 PHE 16 HA 0.15 0.29 0.94 -0.75 4.62 5.24 1m9wA9 PHE 16 HB2 0.38 0.08 -0.30 -0.04 3.15 3.27 1m9wA9 PHE 16 HB3 0.29 -0.05 -0.10 -0.04 3.06 3.17 1m9wA9 PHE 16 HD2 0.21 -0.05 -0.04 -0.04 7.28 7.36 1m9wA9 PHE 16 HE2 -0.03 0.17 -0.26 -0.04 7.38 7.22 1m9wA9 PHE 16 HZ -0.37 -0.05 -0.54 -0.04 7.32 6.32 1m9wA9 GLU 17 H 0.25 0.72 0.17 -0.55 8.60 9.18 1m9wA9 GLU 17 HA 0.14 0.04 0.89 -0.75 4.29 4.60 1m9wA9 GLU 17 HB2 0.06 0.04 0.07 -0.04 2.09 2.22 1m9wA9 GLU 17 HB3 0.09 0.01 -0.08 -0.04 1.99 1.97 1m9wA9 GLU 17 HG2 0.11 0.20 0.13 -0.04 2.34 2.74 1m9wA9 GLU 17 HG3 0.07 -0.01 0.14 -0.04 2.34 2.50 1m9wA9 PRO 18 HA 0.08 0.02 0.46 -0.51 4.44 4.49 1m9wA9 PRO 18 HB2 -0.00 0.23 -0.04 -0.04 2.28 2.42 1m9wA9 PRO 18 HB3 0.01 0.02 0.14 -0.04 2.02 2.15 1m9wA9 PRO 18 HG2 -0.14 -0.04 0.06 -0.04 2.03 1.88 1m9wA9 PRO 18 HG3 -0.07 0.05 0.12 -0.04 2.03 2.10 1m9wA9 PRO 18 HD2 -0.08 0.29 0.72 -0.04 3.68 4.57 1m9wA9 PRO 18 HD3 -0.02 0.08 -0.04 -0.04 3.65 3.63 1m9wA9 SER 19 H 0.16 0.16 0.19 -0.55 8.46 8.42 1m9wA9 SER 19 HA 0.33 -0.01 0.26 -0.75 4.49 4.32 1m9wA9 SER 19 HB2 0.17 -0.02 0.01 -0.04 3.95 4.07 1m9wA9 SER 19 HB3 0.39 0.04 0.20 -0.04 3.93 4.53 1m9wA9 THR 20 H 0.08 0.21 -0.31 -0.55 8.28 7.71 1m9wA9 THR 20 HA 0.13 0.37 0.49 -0.75 4.39 4.63 1m9wA9 THR 20 HB 0.07 -0.06 -0.03 -0.04 4.32 4.27 1m9wA9 THR 20 HG23 0.06 -0.02 -0.26 -0.04 1.22 0.96 1m9wA9 VAL 21 H 0.03 0.24 0.21 -0.55 8.24 8.17 1m9wA9 VAL 21 HA -0.02 0.17 0.79 -0.75 4.13 4.32 1m9wA9 VAL 21 HB -0.14 0.09 -0.31 -0.04 2.12 1.72 1m9wA9 VAL 21 HG13 -0.16 -0.01 -0.12 -0.04 0.97 0.64 1m9wA9 VAL 21 HG23 -0.11 0.02 -0.05 -0.04 0.95 0.78 1m9wA9 THR 22 H -0.02 0.27 0.10 -0.55 8.28 8.07 1m9wA9 THR 22 HA 0.01 0.14 1.10 -0.75 4.39 4.89 1m9wA9 THR 22 HB 0.01 -0.04 -0.03 -0.04 4.32 4.21 1m9wA9 THR 22 HG23 -0.00 0.01 0.12 -0.04 1.22 1.31 1m9wA9 ILE 23 H 0.03 0.74 0.36 -0.55 8.25 8.82 1m9wA9 ILE 23 HA 0.00 0.29 0.68 -0.75 4.18 4.40 1m9wA9 ILE 23 HB 0.02 -0.18 0.14 -0.04 1.89 1.84 1m9wA9 ILE 23 HG12 0.09 -0.02 -0.19 -0.04 1.49 1.33 1m9wA9 ILE 23 HG13 0.11 0.04 0.01 -0.04 1.21 1.33 1m9wA9 ILE 23 HG23 -0.04 0.04 -0.19 -0.04 0.93 0.70 1m9wA9 ILE 23 HD13 0.24 0.01 -0.20 -0.04 0.88 0.89 1m9wA9 LYS 24 H 0.02 0.15 0.11 -0.55 8.42 8.15 1m9wA9 LYS 24 HA 0.03 -0.08 0.64 -0.75 4.32 4.16 1m9wA9 LYS 24 HB2 0.02 -0.01 0.03 -0.04 1.87 1.86 1m9wA9 LYS 24 HB3 0.01 0.07 -0.13 -0.04 1.79 1.70 1m9wA9 LYS 24 HG2 0.00 0.07 -0.09 -0.04 1.46 1.41 1m9wA9 LYS 24 HG3 0.00 -0.06 -0.05 -0.04 1.46 1.32 1m9wA9 LYS 24 HD2 0.01 -0.15 -0.82 -0.04 1.69 0.70 1m9wA9 LYS 24 HD3 0.01 0.05 -0.35 -0.04 1.68 1.35 1m9wA9 LYS 24 HE2 -0.00 0.07 -0.17 -0.04 2.99 2.85 1m9wA9 LYS 24 HE3 -0.00 -0.02 -0.11 -0.04 2.99 2.82 1m9wA9 ALA 25 H 0.03 0.07 0.00 -0.55 8.40 7.96 1m9wA9 ALA 25 HA 0.07 0.11 0.35 -0.75 4.34 4.11 1m9wA9 ALA 25 HB3 0.03 0.05 0.22 -0.04 1.41 1.66 1m9wA9 GLY 26 H 0.06 0.58 0.57 -0.55 8.43 9.10 1m9wA9 GLY 26 HA2 0.03 -0.04 0.14 -0.51 4.01 3.63 1m9wA9 GLY 26 HA3 0.01 0.10 0.65 -0.51 4.01 4.26 1m9wA9 GLU 27 H 0.05 0.48 0.36 -0.55 8.60 8.94 1m9wA9 GLU 27 HA -0.04 0.21 0.94 -0.75 4.29 4.65 1m9wA9 GLU 27 HB2 0.00 -0.01 -0.08 -0.04 2.09 1.96 1m9wA9 GLU 27 HB3 0.03 0.08 0.21 -0.04 1.99 2.27 1m9wA9 GLU 27 HG2 -0.01 -0.01 0.20 -0.04 2.34 2.47 1m9wA9 GLU 27 HG3 -0.04 0.14 0.22 -0.04 2.34 2.62 1m9wA9 GLU 28 H -0.09 0.06 0.25 -0.55 8.60 8.28 1m9wA9 GLU 28 HA -0.29 0.23 1.06 -0.75 4.29 4.53 1m9wA9 GLU 28 HB2 -0.21 0.04 -0.03 -0.04 2.09 1.85 1m9wA9 GLU 28 HB3 -0.13 -0.02 0.01 -0.04 1.99 1.80 1m9wA9 GLU 28 HG2 -0.13 -0.12 -0.05 -0.04 2.34 2.00 1m9wA9 GLU 28 HG3 -0.18 0.07 -0.26 -0.04 2.34 1.92 1m9wA9 VAL 29 H -0.38 0.79 0.28 -0.55 8.24 8.38 1m9wA9 VAL 29 HA -0.36 0.04 0.46 -0.75 4.13 3.51 1m9wA9 VAL 29 HB -0.39 0.05 0.16 -0.04 2.12 1.89 1m9wA9 VAL 29 HG13 -1.24 -0.01 -0.22 -0.04 0.97 -0.53 1m9wA9 VAL 29 HG23 -0.08 -0.01 -0.27 -0.04 0.95 0.55 1m9wA9 LYS 30 H -0.29 0.73 -0.06 -0.55 8.42 8.24 1m9wA9 LYS 30 HA -0.14 0.08 0.98 -0.75 4.32 4.49 1m9wA9 LYS 30 HB2 -0.08 0.00 0.04 -0.04 1.87 1.79 1m9wA9 LYS 30 HB3 -0.15 -0.04 -0.00 -0.04 1.79 1.56 1m9wA9 LYS 30 HG2 -0.13 0.09 0.34 -0.04 1.46 1.72 1m9wA9 LYS 30 HG3 -0.07 -0.03 0.11 -0.04 1.46 1.44 1m9wA9 LYS 30 HD2 -0.06 -0.02 -0.01 -0.04 1.69 1.56 1m9wA9 LYS 30 HD3 -0.08 -0.05 -0.02 -0.04 1.68 1.49 1m9wA9 LYS 30 HE2 -0.13 0.15 -0.02 -0.04 2.99 2.94 1m9wA9 LYS 30 HE3 -0.09 0.02 -0.13 -0.04 2.99 2.74 1m9wA9 TRP 31 H 0.19 0.27 0.15 -0.55 7.97 8.03 1m9wA9 TRP 31 HA 0.02 0.22 0.95 -0.75 4.62 5.05 1m9wA9 TRP 31 HB2 0.14 -0.02 -0.16 -0.04 3.23 3.15 1m9wA9 TRP 31 HB3 0.06 -0.03 -0.11 -0.04 3.23 3.12 1m9wA9 TRP 31 HD1 -0.14 0.24 0.23 -0.04 7.22 7.50 1m9wA9 TRP 31 HE1 -0.07 -0.00 -0.01 -0.04 10.20 10.08 1m9wA9 TRP 31 HE3 0.08 -0.02 -0.26 -0.04 7.59 7.34 1m9wA9 TRP 31 HZ2 0.02 -0.03 -0.14 -0.04 7.44 7.25 1m9wA9 TRP 31 HZ3 -0.45 0.05 -0.22 -0.04 7.13 6.47 1m9wA9 TRP 31 HH2 -1.31 0.03 -0.21 -0.04 7.19 5.65 1m9wA9 VAL 32 H 0.21 0.68 0.40 -0.55 8.24 8.97 1m9wA9 VAL 32 HA 0.08 0.15 0.81 -0.75 4.13 4.41 1m9wA9 VAL 32 HB 0.05 -0.00 0.08 -0.04 2.12 2.21 1m9wA9 VAL 32 HG13 -0.00 0.07 -0.12 -0.04 0.97 0.88 1m9wA9 VAL 32 HG23 0.04 0.02 -0.16 -0.04 0.95 0.81 1m9wA9 ASN 33 H -0.07 0.80 0.23 -0.55 8.53 8.95 1m9wA9 ASN 33 HA -0.47 0.06 0.53 -0.75 4.76 4.12 1m9wA9 ASN 33 HB2 -0.40 0.00 0.01 -0.04 2.88 2.46 1m9wA9 ASN 33 HB3 -0.23 -0.15 0.18 -0.04 2.79 2.55 1m9wA9 ASN 33 HD21 -0.24 -0.31 -0.39 -0.04 7.03 6.05 1m9wA9 ASN 33 HD22 -0.04 0.54 -0.56 -0.04 7.74 7.64 1m9wA9 ASN 34 H -0.01 0.61 0.41 -0.55 8.53 9.00 1m9wA9 ASN 34 HA 0.01 0.06 0.88 -0.75 4.76 4.95 1m9wA9 ASN 34 HB2 0.03 -0.05 -0.18 -0.04 2.88 2.64 1m9wA9 ASN 34 HB3 0.07 0.16 -0.04 -0.04 2.79 2.94 1m9wA9 ASN 34 HD21 0.06 0.57 -0.19 -0.04 7.03 7.43 1m9wA9 ASN 34 HD22 0.03 -0.14 -0.09 -0.04 7.74 7.50 1m9wA9 LYS 35 H 0.35 0.29 0.35 -0.55 8.42 8.86 1m9wA9 LYS 35 HA 0.12 0.02 0.30 -0.75 4.32 4.01 1m9wA9 LYS 35 HB2 0.05 0.11 -0.54 -0.04 1.87 1.46 1m9wA9 LYS 35 HB3 0.03 -0.05 -0.23 -0.04 1.79 1.50 1m9wA9 LYS 35 HG2 0.03 -0.16 0.10 -0.04 1.46 1.39 1m9wA9 LYS 35 HG3 0.04 0.11 0.25 -0.04 1.46 1.82 1m9wA9 LYS 35 HD2 0.02 -0.02 -0.05 -0.04 1.69 1.60 1m9wA9 LYS 35 HD3 0.02 -0.01 -0.00 -0.04 1.68 1.64 1m9wA9 LYS 35 HE2 0.02 -0.02 0.05 -0.04 2.99 3.00 1m9wA9 LYS 35 HE3 0.02 -0.05 0.06 -0.04 2.99 2.98 1m9wA9 LEU 36 H 0.03 0.16 0.07 -0.55 8.37 8.09 1m9wA9 LEU 36 HA -0.01 0.06 0.31 -0.75 4.35 3.96 1m9wA9 LEU 36 HB2 -0.05 -0.06 -0.21 -0.04 1.64 1.28 1m9wA9 LEU 36 HB3 -0.14 0.01 -0.18 -0.04 1.64 1.29 1m9wA9 LEU 36 HG -0.06 0.09 0.00 -0.04 1.64 1.63 1m9wA9 LEU 36 HD13 -0.00 0.01 0.01 -0.04 0.93 0.90 1m9wA9 LEU 36 HD23 -0.11 0.03 -0.10 -0.04 0.89 0.68 1m9wA9 SER 37 H 0.03 -0.04 -0.22 -0.55 8.46 7.69 1m9wA9 SER 37 HA -0.42 -0.02 0.19 -0.75 4.49 3.48 1m9wA9 SER 37 HB2 0.11 0.04 -0.04 -0.04 3.95 4.02 1m9wA9 SER 37 HB3 0.24 -0.03 -0.07 -0.04 3.93 4.03 1m9wA9 PRO 38 HA 0.15 0.18 0.46 -0.51 4.44 4.73 1m9wA9 PRO 38 HB2 0.10 -0.04 -0.17 -0.04 2.28 2.12 1m9wA9 PRO 38 HB3 0.14 -0.02 0.05 -0.04 2.02 2.15 1m9wA9 PRO 38 HG2 -0.06 -0.01 -0.03 -0.04 2.03 1.89 1m9wA9 PRO 38 HG3 -0.00 0.00 0.03 -0.04 2.03 2.02 1m9wA9 PRO 38 HD2 -0.02 0.13 0.29 -0.04 3.68 4.03 1m9wA9 PRO 38 HD3 0.03 0.07 0.18 -0.04 3.65 3.90 1m9wA9 HIS 39 H 0.33 0.70 0.23 -0.55 8.41 9.12 1m9wA9 HIS 39 HA 0.09 0.12 0.70 -0.75 4.63 4.79 1m9wA9 HIS 39 HB2 0.05 -0.04 -0.13 -0.04 3.26 3.09 1m9wA9 HIS 39 HB3 0.03 0.12 -0.07 -0.04 3.20 3.24 1m9wA9 HIS 39 HD2 0.04 -0.07 -0.48 -0.04 6.97 6.41 1m9wA9 HIS 39 HE1 0.01 0.17 -0.20 -0.04 7.75 7.69 1m9wA9 ASN 40 H 0.09 0.29 0.14 -0.55 8.53 8.50 1m9wA9 ASN 40 HA -0.06 0.08 0.75 -0.75 4.76 4.76 1m9wA9 ASN 40 HB2 0.02 0.09 -0.37 -0.04 2.88 2.58 1m9wA9 ASN 40 HB3 0.02 -0.11 -0.01 -0.04 2.79 2.65 1m9wA9 ASN 40 HD21 -0.04 0.37 -0.14 -0.04 7.03 7.18 1m9wA9 ASN 40 HD22 -0.03 0.30 -0.22 -0.04 7.74 7.75 1m9wA9 ILE 41 H -0.35 0.17 0.06 -0.55 8.25 7.57 1m9wA9 ILE 41 HA -0.34 0.29 0.88 -0.75 4.18 4.26 1m9wA9 ILE 41 HB -1.37 -0.05 0.13 -0.04 1.89 0.55 1m9wA9 ILE 41 HG12 -0.33 -0.08 -0.34 -0.04 1.49 0.70 1m9wA9 ILE 41 HG13 -0.90 0.05 -0.14 -0.04 1.21 0.17 1m9wA9 ILE 41 HG23 -0.89 0.02 -0.10 -0.04 0.93 -0.08 1m9wA9 ILE 41 HD13 -0.46 0.06 -0.18 -0.04 0.88 0.27 1m9wA9 VAL 42 H -0.33 0.80 0.18 -0.55 8.24 8.34 1m9wA9 VAL 42 HA -0.32 0.06 0.96 -0.75 4.13 4.08 1m9wA9 VAL 42 HB -0.63 0.12 0.04 -0.04 2.12 1.61 1m9wA9 VAL 42 HG13 -0.36 0.02 -0.13 -0.04 0.97 0.45 1m9wA9 VAL 42 HG23 -0.55 -0.02 -0.07 -0.04 0.95 0.27 1m9wA9 PHE 43 H 0.12 0.12 0.11 -0.55 8.34 8.14 1m9wA9 PHE 43 HA 0.04 0.18 0.89 -0.75 4.62 4.98 1m9wA9 PHE 43 HB2 0.09 -0.00 0.08 -0.04 3.15 3.28 1m9wA9 PHE 43 HB3 0.22 -0.18 0.16 -0.04 3.06 3.21 1m9wA9 PHE 43 HD2 0.06 -0.03 -0.18 -0.04 7.28 7.09 1m9wA9 PHE 43 HE2 -0.26 0.06 -0.16 -0.04 7.38 6.98 1m9wA9 PHE 43 HZ 0.03 0.02 -0.16 -0.04 7.32 7.16 1m9wA9 ALA 44 H 0.30 0.70 0.27 -0.55 8.40 9.13 1m9wA9 ALA 44 HA 0.27 0.23 0.63 -0.75 4.34 4.73 1m9wA9 ALA 44 HB3 0.26 0.00 -0.04 -0.04 1.41 1.59 1m9wA9 ALA 45 H 0.23 0.00 0.00 -0.55 8.40 8.09 1m9wA9 ALA 45 HA 0.06 -0.14 0.32 -0.75 4.34 3.82 1m9wA9 ALA 45 HB3 0.08 0.07 0.08 -0.04 1.41 1.60 1m9wA9 ASP 46 H 0.12 -0.06 0.03 -0.55 8.40 7.95 1m9wA9 ASP 46 HA 0.07 0.16 0.33 -0.75 4.63 4.43 1m9wA9 ASP 46 HB2 0.04 -0.14 0.10 -0.04 2.71 2.66 1m9wA9 ASP 46 HB3 0.06 0.19 0.09 -0.04 2.70 2.99 1m9wA9 GLY 47 H -0.02 -0.22 -0.28 -0.55 8.43 7.36 1m9wA9 GLY 47 HA2 -0.01 0.09 0.25 -0.51 4.01 3.84 1m9wA9 GLY 47 HA3 -0.00 0.25 0.80 -0.51 4.01 4.55 1m9wA9 VAL 48 H -0.08 -0.22 0.10 -0.55 8.24 7.49 1m9wA9 VAL 48 HA -0.05 0.24 0.70 -0.75 4.13 4.26 1m9wA9 VAL 48 HB -0.05 0.05 0.10 -0.04 2.12 2.17 1m9wA9 VAL 48 HG13 -0.02 0.02 -0.12 -0.04 0.97 0.80 1m9wA9 VAL 48 HG23 -0.05 -0.01 -0.09 -0.04 0.95 0.76 1m9wA9 ASP 49 H -0.19 -0.28 0.12 -0.55 8.40 7.51 1m9wA9 ASP 49 HA -0.43 0.19 0.49 -0.75 4.63 4.12 1m9wA9 ASP 49 HB2 -1.80 0.00 0.02 -0.04 2.71 0.89 1m9wA9 ASP 49 HB3 -0.72 0.13 -0.04 -0.04 2.70 2.03 1m9wA9 ALA 50 H -0.42 0.19 0.05 -0.55 8.40 7.67 1m9wA9 ALA 50 HA -0.07 0.22 0.73 -0.75 4.34 4.47 1m9wA9 ALA 50 HB3 -0.03 0.05 0.05 -0.04 1.41 1.45 1m9wA9 ASP 51 H -0.07 0.23 -0.27 -0.55 8.40 7.74 1m9wA9 ASP 51 HA 0.15 0.08 0.20 -0.75 4.63 4.30 1m9wA9 ASP 51 HB2 0.27 0.00 -0.02 -0.04 2.71 2.92 1m9wA9 ASP 51 HB3 0.12 -0.11 0.08 -0.04 2.70 2.75 1m9wA9 THR 52 H 0.05 0.11 -0.11 -0.55 8.28 7.78 1m9wA9 THR 52 HA 0.05 0.11 0.34 -0.75 4.39 4.14 1m9wA9 THR 52 HB 0.05 0.00 0.06 -0.04 4.32 4.39 1m9wA9 THR 52 HG23 0.02 0.00 -0.13 -0.04 1.22 1.08 1m9wA9 ALA 53 H 0.05 0.33 -0.64 -0.55 8.40 7.60 1m9wA9 ALA 53 HA 0.05 0.17 0.76 -0.75 4.34 4.56 1m9wA9 ALA 53 HB3 0.03 -0.00 0.05 -0.04 1.41 1.46 1m9wA9 ALA 54 H 0.10 0.40 0.08 -0.55 8.40 8.43 1m9wA9 ALA 54 HA 0.14 0.19 0.79 -0.75 4.34 4.70 1m9wA9 ALA 54 HB3 0.15 -0.05 -0.05 -0.04 1.41 1.43 1m9wA9 LYS 55 H 0.14 0.22 0.14 -0.55 8.42 8.36 1m9wA9 LYS 55 HA 0.06 0.15 0.83 -0.75 4.32 4.59 1m9wA9 LYS 55 HB2 0.05 -0.06 0.25 -0.04 1.87 2.07 1m9wA9 LYS 55 HB3 0.29 -0.08 -0.13 -0.04 1.79 1.83 1m9wA9 LYS 55 HG2 -0.00 0.06 0.01 -0.04 1.46 1.48 1m9wA9 LYS 55 HG3 -0.20 0.28 -0.05 -0.04 1.46 1.45 1m9wA9 LYS 55 HD2 -0.22 -0.07 0.13 -0.04 1.69 1.49 1m9wA9 LYS 55 HD3 0.09 -0.18 -0.09 -0.04 1.68 1.46 1m9wA9 LYS 55 HE2 0.00 -0.08 -0.19 -0.04 2.99 2.68 1m9wA9 LYS 55 HE3 -0.44 0.05 -0.03 -0.04 2.99 2.53 1m9wA9 LEU 56 H -0.52 0.76 0.37 -0.55 8.37 8.43 1m9wA9 LEU 56 HA -0.17 0.07 0.41 -0.75 4.35 3.91 1m9wA9 LEU 56 HB2 -0.33 -0.03 0.01 -0.04 1.64 1.25 1m9wA9 LEU 56 HB3 -0.17 0.10 -0.03 -0.04 1.64 1.49 1m9wA9 LEU 56 HG -0.99 0.06 0.11 -0.04 1.64 0.77 1m9wA9 LEU 56 HD13 -0.21 -0.02 -0.01 -0.04 0.93 0.66 1m9wA9 LEU 56 HD23 -0.16 0.02 -0.08 -0.04 0.89 0.62 1m9wA9 SER 57 H -0.05 0.15 0.09 -0.55 8.46 8.11 1m9wA9 SER 57 HA -0.00 0.18 0.33 -0.75 4.49 4.24 1m9wA9 SER 57 HB2 0.01 -0.07 0.22 -0.04 3.95 4.07 1m9wA9 SER 57 HB3 0.02 0.05 0.20 -0.04 3.93 4.17 1m9wA9 HIS 58 H -0.11 0.82 -0.13 -0.55 8.41 8.44 1m9wA9 HIS 58 HA -0.05 0.02 0.28 -0.75 4.63 4.13 1m9wA9 HIS 58 HB2 0.00 -0.00 -0.05 -0.04 3.26 3.17 1m9wA9 HIS 58 HB3 0.00 0.05 0.01 -0.04 3.20 3.22 1m9wA9 HIS 58 HD2 0.02 -0.00 -0.02 -0.04 6.97 6.92 1m9wA9 HIS 58 HE1 -0.03 0.03 -0.05 -0.04 7.75 7.66 1m9wA9 LYS 59 H 0.09 0.71 0.82 -0.55 8.42 9.49 1m9wA9 LYS 59 HA 0.05 0.15 0.73 -0.75 4.32 4.50 1m9wA9 LYS 59 HB2 0.04 -0.02 0.10 -0.04 1.87 1.95 1m9wA9 LYS 59 HB3 0.03 0.02 0.03 -0.04 1.79 1.83 1m9wA9 LYS 59 HG2 0.01 -0.00 0.01 -0.04 1.46 1.43 1m9wA9 LYS 59 HG3 0.02 0.00 0.08 -0.04 1.46 1.51 1m9wA9 LYS 59 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.61 1m9wA9 LYS 59 HD3 0.00 0.01 -0.03 -0.04 1.68 1.62 1m9wA9 LYS 59 HE2 0.03 0.01 -0.06 -0.04 2.99 2.93 1m9wA9 LYS 59 HE3 0.05 -0.04 -0.29 -0.04 2.99 2.67 1m9wA9 GLY 60 H 0.03 0.25 -0.45 -0.55 8.43 7.72 1m9wA9 GLY 60 HA2 0.04 0.12 0.53 -0.51 4.01 4.19 1m9wA9 GLY 60 HA3 0.02 -0.04 0.24 -0.51 4.01 3.73 1m9wA9 LEU 61 H 0.10 0.20 0.14 -0.55 8.37 8.26 1m9wA9 LEU 61 HA 0.01 0.04 0.58 -0.75 4.35 4.24 1m9wA9 LEU 61 HB2 0.07 0.08 -0.19 -0.04 1.64 1.56 1m9wA9 LEU 61 HB3 0.04 0.11 -0.68 -0.04 1.64 1.08 1m9wA9 LEU 61 HG 0.17 -0.04 -0.46 -0.04 1.64 1.27 1m9wA9 LEU 61 HD13 0.05 0.02 -0.22 -0.04 0.93 0.74 1m9wA9 LEU 61 HD23 0.11 0.05 -0.06 -0.04 0.89 0.95 1m9wA9 ALA 62 H 0.09 0.95 0.25 -0.55 8.40 9.15 1m9wA9 ALA 62 HA -0.07 0.01 0.76 -0.75 4.34 4.29 1m9wA9 ALA 62 HB3 -0.07 -0.01 0.02 -0.04 1.41 1.30 1m9wA9 PHE 63 H -0.29 0.16 0.13 -0.55 8.34 7.79 1m9wA9 PHE 63 HA 0.10 0.09 0.67 -0.75 4.62 4.72 1m9wA9 PHE 63 HB2 0.04 0.06 0.02 -0.04 3.15 3.23 1m9wA9 PHE 63 HB3 0.04 0.02 -0.03 -0.04 3.06 3.05 1m9wA9 PHE 63 HD2 0.03 0.11 -0.07 -0.04 7.28 7.30 1m9wA9 PHE 63 HE2 0.02 0.02 0.02 -0.04 7.38 7.39 1m9wA9 PHE 63 HZ 0.02 0.01 0.02 -0.04 7.32 7.32 1m9wA9 ALA 64 H -0.74 -0.10 -0.08 -0.55 8.40 6.93 1m9wA9 ALA 64 HA -0.01 0.24 0.62 -0.75 4.34 4.43 1m9wA9 ALA 64 HB3 -0.29 0.02 0.09 -0.04 1.41 1.19 1m9wA9 ALA 65 H -0.11 0.24 0.06 -0.55 8.40 8.04 1m9wA9 ALA 65 HA -0.09 0.03 0.36 -0.75 4.34 3.89 1m9wA9 ALA 65 HB3 -0.00 0.05 -0.05 -0.04 1.41 1.37 1m9wA9 GLY 66 H -0.12 0.37 0.13 -0.55 8.43 8.27 1m9wA9 GLY 66 HA2 -0.05 0.12 0.40 -0.51 4.01 3.97 1m9wA9 GLY 66 HA3 -0.05 0.15 0.81 -0.51 4.01 4.41 1m9wA9 GLU 67 H -0.15 -0.05 -0.10 -0.55 8.60 7.75 1m9wA9 GLU 67 HA -0.05 0.17 0.58 -0.75 4.29 4.24 1m9wA9 GLU 67 HB2 -0.12 -0.07 -0.01 -0.04 2.09 1.85 1m9wA9 GLU 67 HB3 -0.06 0.07 0.11 -0.04 1.99 2.07 1m9wA9 GLU 67 HG2 -0.23 0.07 0.05 -0.04 2.34 2.19 1m9wA9 GLU 67 HG3 -0.18 0.08 -0.03 -0.04 2.34 2.17 1m9wA9 SER 68 H 0.02 0.25 0.22 -0.55 8.46 8.40 1m9wA9 SER 68 HA 0.11 0.06 0.71 -0.75 4.49 4.62 1m9wA9 SER 68 HB2 0.10 0.16 -0.04 -0.04 3.95 4.12 1m9wA9 SER 68 HB3 0.05 0.02 -0.16 -0.04 3.93 3.80 1m9wA9 PHE 69 H 0.31 0.83 0.29 -0.55 8.34 9.21 1m9wA9 PHE 69 HA 0.03 0.11 0.62 -0.75 4.62 4.63 1m9wA9 PHE 69 HB2 0.00 0.03 0.05 -0.04 3.15 3.20 1m9wA9 PHE 69 HB3 -0.01 -0.10 -0.14 -0.04 3.06 2.76 1m9wA9 PHE 69 HD2 -0.06 0.01 -0.09 -0.04 7.28 7.09 1m9wA9 PHE 69 HE2 -0.62 -0.02 -0.35 -0.04 7.38 6.35 1m9wA9 PHE 69 HZ 0.10 0.17 0.01 -0.04 7.32 7.56 1m9wA9 THR 70 H -0.19 0.18 0.13 -0.55 8.28 7.86 1m9wA9 THR 70 HA -0.19 0.15 1.11 -0.75 4.39 4.70 1m9wA9 THR 70 HB -0.10 0.00 -0.03 -0.04 4.32 4.15 1m9wA9 THR 70 HG23 -0.12 -0.00 -0.02 -0.04 1.22 1.04 1m9wA9 SER 71 H -0.31 0.72 0.32 -0.55 8.46 8.64 1m9wA9 SER 71 HA -0.42 0.14 0.88 -0.75 4.49 4.34 1m9wA9 SER 71 HB2 -0.40 -0.03 0.02 -0.04 3.95 3.49 1m9wA9 SER 71 HB3 -0.28 0.07 -0.07 -0.04 3.93 3.61 1m9wA9 THR 72 H -0.41 0.28 0.06 -0.55 8.28 7.66 1m9wA9 THR 72 HA -0.44 0.21 0.88 -0.75 4.39 4.29 1m9wA9 THR 72 HB -0.16 0.03 0.09 -0.04 4.32 4.23 1m9wA9 THR 72 HG23 -0.11 0.00 -0.28 -0.04 1.22 0.80 1m9wA9 PHE 73 H -0.40 0.45 0.20 -0.55 8.34 8.03 1m9wA9 PHE 73 HA 0.02 0.14 0.92 -0.75 4.62 4.95 1m9wA9 PHE 73 HB2 0.16 -0.05 -0.01 -0.04 3.15 3.22 1m9wA9 PHE 73 HB3 0.15 0.01 0.04 -0.04 3.06 3.22 1m9wA9 PHE 73 HD2 -0.11 0.03 -0.07 -0.04 7.28 7.09 1m9wA9 PHE 73 HE2 -0.31 0.07 -0.11 -0.04 7.38 6.98 1m9wA9 PHE 73 HZ 0.24 0.05 -0.11 -0.04 7.32 7.45 1m9wA9 THR 74 H 0.17 0.11 0.16 -0.55 8.28 8.17 1m9wA9 THR 74 HA 0.08 -0.02 0.54 -0.75 4.39 4.24 1m9wA9 THR 74 HB 0.04 -0.00 -0.11 -0.04 4.32 4.21 1m9wA9 THR 74 HG23 0.03 0.01 -0.06 -0.04 1.22 1.17 1m9wA9 GLU 75 H 0.11 -0.04 -0.01 -0.55 8.60 8.12 1m9wA9 GLU 75 HA 0.01 0.29 0.81 -0.75 4.29 4.65 1m9wA9 GLU 75 HB2 -0.05 0.21 0.03 -0.04 2.09 2.23 1m9wA9 GLU 75 HB3 -0.01 -0.01 -0.01 -0.04 1.99 1.91 1m9wA9 GLU 75 HG2 -0.23 -0.04 0.04 -0.04 2.34 2.06 1m9wA9 GLU 75 HG3 -0.17 0.05 0.11 -0.04 2.34 2.29 1m9wA9 PRO 76 HA 0.03 0.02 0.20 -0.51 4.44 4.19 1m9wA9 PRO 76 HB2 0.01 0.03 0.00 -0.04 2.28 2.28 1m9wA9 PRO 76 HB3 0.02 -0.00 0.12 -0.04 2.02 2.12 1m9wA9 PRO 76 HG2 0.00 0.04 0.14 -0.04 2.03 2.17 1m9wA9 PRO 76 HG3 0.01 0.05 0.13 -0.04 2.03 2.18 1m9wA9 PRO 76 HD2 0.00 0.10 0.27 -0.04 3.68 4.01 1m9wA9 PRO 76 HD3 0.02 0.27 0.19 -0.04 3.65 4.09 1m9wA9 GLY 77 H 0.03 -0.11 0.16 -0.55 8.43 7.96 1m9wA9 GLY 77 HA2 0.01 0.10 0.28 -0.51 4.01 3.88 1m9wA9 GLY 77 HA3 -0.03 0.07 0.30 -0.51 4.01 3.84 1m9wA9 THR 78 H 0.06 -0.10 0.16 -0.55 8.28 7.85 1m9wA9 THR 78 HA 0.09 -0.02 0.47 -0.75 4.39 4.18 1m9wA9 THR 78 HB 0.05 -0.12 0.18 -0.04 4.32 4.39 1m9wA9 THR 78 HG23 0.05 0.00 -0.09 -0.04 1.22 1.14 1m9wA9 TYR 79 H 0.24 0.15 0.13 -0.55 8.29 8.25 1m9wA9 TYR 79 HA 0.08 0.27 0.95 -0.75 4.56 5.10 1m9wA9 TYR 79 HB2 0.20 -0.05 0.16 -0.04 3.06 3.33 1m9wA9 TYR 79 HB3 0.00 -0.05 -0.01 -0.04 2.98 2.88 1m9wA9 TYR 79 HD2 -0.21 -0.06 -0.02 -0.04 7.15 6.82 1m9wA9 TYR 79 HE2 -0.49 0.02 -0.14 -0.04 6.85 6.20 1m9wA9 THR 80 H 0.32 0.02 0.28 -0.55 8.28 8.35 1m9wA9 THR 80 HA 0.20 0.21 0.99 -0.75 4.39 5.04 1m9wA9 THR 80 HB 0.18 -0.13 0.08 -0.04 4.32 4.41 1m9wA9 THR 80 HG23 0.08 0.05 0.12 -0.04 1.22 1.43 1m9wA9 TYR 81 H -0.08 0.82 0.39 -0.55 8.29 8.88 1m9wA9 TYR 81 HA -0.28 0.09 0.70 -0.75 4.56 4.32 1m9wA9 TYR 81 HB2 -1.01 0.03 -0.24 -0.04 3.06 1.79 1m9wA9 TYR 81 HB3 -2.01 -0.08 -0.39 -0.04 2.98 0.46 1m9wA9 TYR 81 HD2 -0.54 -0.04 -0.26 -0.04 7.15 6.26 1m9wA9 TYR 81 HE2 -0.71 0.10 -0.22 -0.04 6.85 5.98 1m9wA9 TYR 82 H -0.44 0.69 0.34 -0.55 8.29 8.32 1m9wA9 TYR 82 HA -0.09 0.13 0.65 -0.75 4.56 4.50 1m9wA9 TYR 82 HB2 -0.03 0.02 0.17 -0.04 3.06 3.18 1m9wA9 TYR 82 HB3 -0.09 0.06 0.05 -0.04 2.98 2.96 1m9wA9 TYR 82 HD2 -0.01 -0.05 -0.40 -0.04 7.15 6.65 1m9wA9 TYR 82 HE2 0.08 -0.03 -0.17 -0.04 6.85 6.68 1m9wA9 CYS 83 H 0.22 0.63 0.27 -0.55 8.50 9.07 1m9wA9 CYS 83 HA 0.02 0.09 0.81 -0.75 4.58 4.74 1m9wA9 CYS 83 HB2 0.08 0.16 0.08 -0.04 2.97 3.26 1m9wA9 CYS 83 HB3 0.05 0.05 0.21 -0.04 2.97 3.24 1m9wA9 GLU 84 H 0.07 0.16 0.02 -0.55 8.60 8.30 1m9wA9 GLU 84 HA 0.23 0.01 0.30 -0.75 4.29 4.09 1m9wA9 GLU 84 HB2 0.09 0.09 0.11 -0.04 2.09 2.33 1m9wA9 GLU 84 HB3 0.08 0.02 -0.06 -0.04 1.99 1.98 1m9wA9 GLU 84 HG2 0.33 -0.07 0.02 -0.04 2.34 2.59 1m9wA9 GLU 84 HG3 0.21 0.09 -0.08 -0.04 2.34 2.52 1m9wA9 PRO 85 HA -0.09 0.11 0.50 -0.51 4.44 4.45 1m9wA9 PRO 85 HB2 -0.30 0.11 0.04 -0.04 2.28 2.08 1m9wA9 PRO 85 HB3 -0.09 0.01 0.02 -0.04 2.02 1.92 1m9wA9 PRO 85 HG2 -0.02 0.14 -0.23 -0.04 2.03 1.87 1m9wA9 PRO 85 HG3 -0.01 0.00 -0.24 -0.04 2.03 1.74 1m9wA9 PRO 85 HD2 0.04 -0.09 -0.24 -0.04 3.68 3.35 1m9wA9 PRO 85 HD3 0.02 0.17 -0.05 -0.04 3.65 3.75 1m9wA9 HIS 86 H 0.06 0.46 -0.31 -0.55 8.41 8.07 1m9wA9 HIS 86 HA -0.04 0.16 0.73 -0.75 4.63 4.72 1m9wA9 HIS 86 HB2 -0.08 -0.01 0.04 -0.04 3.26 3.17 1m9wA9 HIS 86 HB3 -0.10 -0.07 0.18 -0.04 3.20 3.17 1m9wA9 HIS 86 HD2 -0.06 -0.10 0.12 -0.04 6.97 6.88 1m9wA9 HIS 86 HE1 -0.12 0.18 -0.16 -0.04 7.75 7.61 1m9wA9 ARG 87 H 0.06 0.35 0.06 -0.55 8.46 8.37 1m9wA9 ARG 87 HA 0.00 0.04 0.29 -0.75 4.34 3.91 1m9wA9 ARG 87 HB2 -0.18 0.01 -0.02 -0.04 1.90 1.68 1m9wA9 ARG 87 HB3 -0.03 0.03 0.03 -0.04 1.80 1.78 1m9wA9 ARG 87 HG2 0.00 0.30 0.12 -0.04 1.67 2.05 1m9wA9 ARG 87 HG3 -0.03 -0.24 0.07 -0.04 1.67 1.43 1m9wA9 ARG 87 HD2 -0.05 0.02 0.00 -0.04 3.22 3.16 1m9wA9 ARG 87 HD3 -0.09 -0.01 -0.05 -0.04 3.22 3.02 1m9wA9 GLY 88 H -0.02 0.15 -0.19 -0.55 8.43 7.83 1m9wA9 GLY 88 HA2 -0.04 0.11 0.42 -0.51 4.01 3.99 1m9wA9 GLY 88 HA3 -0.03 0.04 0.26 -0.51 4.01 3.77 1m9wA9 ALA 89 H 0.01 0.28 -0.36 -0.55 8.40 7.79 1m9wA9 ALA 89 HA -0.00 0.13 0.72 -0.75 4.34 4.43 1m9wA9 ALA 89 HB3 0.06 0.01 0.13 -0.04 1.41 1.58 1m9wA9 GLY 90 H -0.03 0.19 -0.16 -0.55 8.43 7.89 1m9wA9 GLY 90 HA2 -0.04 0.02 0.30 -0.51 4.01 3.78 1m9wA9 GLY 90 HA3 -0.05 0.16 0.81 -0.51 4.01 4.41 1m9wA9 MET 91 H -0.06 0.35 0.00 -0.55 8.47 8.21 1m9wA9 MET 91 HA -0.44 0.17 0.65 -0.75 4.52 4.14 1m9wA9 MET 91 HB2 -0.24 0.18 0.08 -0.04 2.15 2.13 1m9wA9 MET 91 HB3 -0.06 -0.16 0.10 -0.04 2.03 1.88 1m9wA9 MET 91 HG2 -0.42 -0.09 -0.04 -0.04 2.63 2.04 1m9wA9 MET 91 HG3 -0.92 -0.02 -0.17 -0.04 2.56 1.41 1m9wA9 MET 91 HE3 -0.10 -0.02 -0.20 -0.04 2.10 1.73 1m9wA9 VAL 92 H -0.02 0.72 -0.01 -0.55 8.24 8.38 1m9wA9 VAL 92 HA 0.11 0.05 1.00 -0.75 4.13 4.54 1m9wA9 VAL 92 HB 0.00 -0.05 -0.10 -0.04 2.12 1.94 1m9wA9 VAL 92 HG13 -0.01 -0.01 -0.04 -0.04 0.97 0.87 1m9wA9 VAL 92 HG23 -0.01 0.02 0.03 -0.04 0.95 0.95 1m9wA9 GLY 93 H -0.36 0.77 0.43 -0.55 8.43 8.73 1m9wA9 GLY 93 HA2 -0.01 0.09 0.76 -0.51 4.01 4.34 1m9wA9 GLY 93 HA3 -0.37 0.22 0.41 -0.51 4.01 3.76 1m9wA9 LYS 94 H 0.14 0.39 0.38 -0.55 8.42 8.78 1m9wA9 LYS 94 HA 0.21 0.06 0.88 -0.75 4.32 4.71 1m9wA9 LYS 94 HB2 0.08 0.02 -0.08 -0.04 1.87 1.85 1m9wA9 LYS 94 HB3 0.09 -0.01 0.02 -0.04 1.79 1.85 1m9wA9 LYS 94 HG2 0.09 0.01 -0.10 -0.04 1.46 1.43 1m9wA9 LYS 94 HG3 0.13 -0.03 -0.11 -0.04 1.46 1.41 1m9wA9 LYS 94 HD2 0.06 -0.02 -0.05 -0.04 1.69 1.65 1m9wA9 LYS 94 HD3 0.07 0.02 -0.05 -0.04 1.68 1.68 1m9wA9 LYS 94 HE2 0.10 -0.06 -0.02 -0.04 2.99 2.96 1m9wA9 LYS 94 HE3 0.07 0.00 -0.01 -0.04 2.99 3.01 1m9wA9 VAL 95 H 0.16 0.43 0.20 -0.55 8.24 8.47 1m9wA9 VAL 95 HA 0.07 0.03 0.76 -0.75 4.13 4.23 1m9wA9 VAL 95 HB -0.09 -0.18 0.03 -0.04 2.12 1.84 1m9wA9 VAL 95 HG13 -0.02 0.01 -0.10 -0.04 0.97 0.82 1m9wA9 VAL 95 HG23 0.13 0.04 -0.28 -0.04 0.95 0.80 1m9wA9 VAL 96 H 0.03 0.84 0.31 -0.55 8.24 8.88 1m9wA9 VAL 96 HA 0.04 -0.05 0.84 -0.75 4.13 4.21 1m9wA9 VAL 96 HB 0.03 0.05 0.24 -0.04 2.12 2.40 1m9wA9 VAL 96 HG13 0.03 0.01 0.02 -0.04 0.97 0.98 1m9wA9 VAL 96 HG23 0.04 0.00 -0.13 -0.04 0.95 0.82 1m9wA9 VAL 97 H 0.04 0.03 0.01 -0.55 8.24 7.77 1m9wA9 VAL 97 HA 0.09 0.20 0.41 -0.75 4.13 4.07 1m9wA9 VAL 97 HB 0.19 0.16 -0.12 -0.04 2.12 2.32 1m9wA9 VAL 97 HG13 -0.32 0.00 -0.27 -0.04 0.97 0.34 1m9wA9 VAL 97 HG23 0.10 -0.08 -0.15 -0.04 0.95 0.78 1m9wA9 GLU 98 H 0.04 0.84 -0.16 -0.55 8.60 8.78 1m9wA9 GLU 98 HA 0.03 -0.12 0.40 -0.75 4.29 3.85 1m9wA9 GLU 98 HB2 0.02 0.10 0.04 -0.04 2.09 2.21 1m9wA9 GLU 98 HB3 0.03 0.07 -0.14 -0.04 1.99 1.91 1m9wA9 GLU 98 HG2 0.03 0.03 -0.07 -0.04 2.34 2.29 1m9wA9 GLU 98 HG3 0.02 0.12 -0.06 -0.04 2.34 2.39