============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TRP 2 1.040 61.810 30.610 29.801 -99.200 -91.000 TRP6 2 1.020 59.984 32.041 30.154 -99.200 -91.000 PHE 24 1.000 56.238 35.807 22.758 -99.200 -91.000 TYR 26 0.840 55.432 30.746 26.468 -99.200 -91.000 TRP 40 1.040 58.323 45.515 20.973 -99.200 -91.000 TRP6 40 1.020 60.360 44.768 19.995 -99.200 -91.000 TYR 41 0.840 61.323 47.795 28.902 -99.200 -91.000 TYR 42 0.840 65.391 54.927 21.916 -99.200 -91.000 TYR 44 0.840 69.467 46.595 27.853 -99.200 -91.000 HIS 53 0.900 53.286 47.844 30.171 -99.200 -91.000 PHE 64 1.000 59.715 55.625 21.298 -99.200 -91.000 HIS 76 0.900 48.119 32.758 16.224 -99.200 -91.000 TYR 94 0.840 63.343 51.111 18.921 -99.200 -91.000 PHE 96 1.000 58.021 41.317 23.127 -99.200 -91.000 PHE 98 1.000 58.444 36.047 26.439 -99.200 -91.000 TRP 106 1.040 63.867 35.872 27.667 -99.200 -91.000 TRP6 106 1.020 65.172 34.272 28.834 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1od9A1 THR 1 HA 0.00 0.01 0.13 -0.75 4.39 3.78 1od9A1 THR 1 HB -0.04 -0.03 0.02 -0.04 4.32 4.22 1od9A1 THR 1 HG23 -0.16 -0.03 -0.08 -0.04 1.22 0.91 1od9A1 TRP 2 H 0.12 0.11 0.11 -0.55 7.97 7.75 1od9A1 TRP 2 HA -0.27 0.23 0.63 -0.75 4.62 4.45 1od9A1 TRP 2 HB2 -1.22 -0.04 0.15 -0.04 3.23 2.07 1od9A1 TRP 2 HB3 -2.15 -0.01 0.04 -0.04 3.23 1.07 1od9A1 TRP 2 HD1 -0.08 0.03 0.07 -0.04 7.22 7.21 1od9A1 TRP 2 HE1 0.05 -0.03 0.03 -0.04 10.20 10.21 1od9A1 TRP 2 HE3 -0.27 0.01 -0.03 -0.04 7.59 7.27 1od9A1 TRP 2 HZ2 0.06 -0.04 0.00 -0.04 7.44 7.43 1od9A1 TRP 2 HZ3 -0.25 -0.01 -0.25 -0.04 7.13 6.57 1od9A1 TRP 2 HH2 -0.03 -0.04 -0.15 -0.04 7.19 6.93 1od9A1 GLY 3 H -0.11 0.52 0.33 -0.55 8.43 8.63 1od9A1 GLY 3 HA2 -0.02 0.01 0.35 -0.51 4.01 3.84 1od9A1 GLY 3 HA3 -0.00 0.10 0.33 -0.51 4.01 3.92 1od9A1 VAL 4 H 0.26 0.29 0.22 -0.55 8.24 8.45 1od9A1 VAL 4 HA 0.26 0.23 0.90 -0.75 4.13 4.76 1od9A1 VAL 4 HB 0.33 -0.12 0.09 -0.04 2.12 2.38 1od9A1 VAL 4 HG13 0.18 0.00 -0.12 -0.04 0.97 0.99 1od9A1 VAL 4 HG23 0.59 0.01 -0.21 -0.04 0.95 1.31 1od9A1 SER 5 H 0.13 0.76 0.29 -0.55 8.46 9.09 1od9A1 SER 5 HA 0.12 0.13 0.91 -0.75 4.49 4.90 1od9A1 SER 5 HB2 0.07 0.01 -0.18 -0.04 3.95 3.81 1od9A1 SER 5 HB3 0.06 -0.02 0.08 -0.04 3.93 4.01 1od9A1 SER 6 H 0.13 0.32 0.16 -0.55 8.46 8.52 1od9A1 SER 6 HA 0.12 0.23 0.71 -0.75 4.49 4.80 1od9A1 SER 6 HB2 0.25 0.17 0.07 -0.04 3.95 4.40 1od9A1 SER 6 HB3 0.26 -0.11 -0.06 -0.04 3.93 3.98 1od9A1 PRO 7 HA 0.06 -0.03 0.45 -0.51 4.44 4.41 1od9A1 PRO 7 HB2 0.04 0.15 0.03 -0.04 2.28 2.46 1od9A1 PRO 7 HB3 0.04 -0.01 0.15 -0.04 2.02 2.16 1od9A1 PRO 7 HG2 0.05 0.00 -0.01 -0.04 2.03 2.03 1od9A1 PRO 7 HG3 0.03 0.04 0.12 -0.04 2.03 2.18 1od9A1 PRO 7 HD2 0.11 0.22 0.22 -0.04 3.68 4.19 1od9A1 PRO 7 HD3 0.06 0.09 0.19 -0.04 3.65 3.95 1od9A1 LYS 8 H 0.06 0.06 0.23 -0.55 8.42 8.22 1od9A1 LYS 8 HA 0.09 0.23 0.55 -0.75 4.32 4.44 1od9A1 LYS 8 HB2 0.06 -0.01 0.20 -0.04 1.87 2.07 1od9A1 LYS 8 HB3 0.05 -0.05 0.18 -0.04 1.79 1.92 1od9A1 LYS 8 HG2 0.06 -0.01 -0.05 -0.04 1.46 1.42 1od9A1 LYS 8 HG3 0.06 0.06 0.11 -0.04 1.46 1.66 1od9A1 LYS 8 HD2 0.05 -0.01 0.05 -0.04 1.69 1.74 1od9A1 LYS 8 HD3 0.04 -0.03 0.03 -0.04 1.68 1.68 1od9A1 LYS 8 HE2 0.04 -0.00 0.00 -0.04 2.99 2.99 1od9A1 LYS 8 HE3 0.05 0.02 0.03 -0.04 2.99 3.05 1od9A1 ASN 9 H 0.05 0.09 0.03 -0.55 8.53 8.16 1od9A1 ASN 9 HA 0.06 0.33 0.97 -0.75 4.76 5.36 1od9A1 ASN 9 HB2 0.04 -0.10 0.02 -0.04 2.88 2.80 1od9A1 ASN 9 HB3 0.04 0.03 -0.03 -0.04 2.79 2.79 1od9A1 ASN 9 HD21 0.05 0.02 -0.08 -0.04 7.03 6.97 1od9A1 ASN 9 HD22 0.04 -0.10 -0.14 -0.04 7.74 7.50 1od9A1 VAL 10 H 0.04 0.72 0.36 -0.55 8.24 8.82 1od9A1 VAL 10 HA 0.01 0.09 0.75 -0.75 4.13 4.22 1od9A1 VAL 10 HB -0.02 -0.01 -0.07 -0.04 2.12 1.98 1od9A1 VAL 10 HG13 -0.04 0.01 -0.06 -0.04 0.97 0.84 1od9A1 VAL 10 HG23 -0.00 -0.01 -0.22 -0.04 0.95 0.68 1od9A1 GLN 11 H 0.00 0.22 0.21 -0.55 8.47 8.36 1od9A1 GLN 11 HA 0.02 0.26 1.12 -0.75 4.36 5.00 1od9A1 GLN 11 HB2 0.01 -0.02 -0.02 -0.04 2.15 2.07 1od9A1 GLN 11 HB3 0.01 0.04 0.06 -0.04 2.02 2.10 1od9A1 GLN 11 HG2 0.01 -0.10 -0.16 -0.04 2.40 2.12 1od9A1 GLN 11 HG3 0.01 0.00 -0.06 -0.04 2.39 2.31 1od9A1 GLN 11 HE21 0.03 0.02 -0.13 -0.04 6.97 6.85 1od9A1 GLN 11 HE22 0.02 -0.06 -0.32 -0.04 7.69 7.30 1od9A1 GLY 12 H 0.01 0.65 0.36 -0.55 8.43 8.91 1od9A1 GLY 12 HA2 -0.01 0.10 0.70 -0.51 4.01 4.30 1od9A1 GLY 12 HA3 -0.01 0.04 0.18 -0.51 4.01 3.72 1od9A1 LEU 13 H -0.00 0.14 0.12 -0.55 8.37 8.08 1od9A1 LEU 13 HA 0.01 0.18 0.83 -0.75 4.35 4.61 1od9A1 LEU 13 HB2 -0.00 -0.11 0.14 -0.04 1.64 1.64 1od9A1 LEU 13 HB3 0.00 0.19 -0.03 -0.04 1.64 1.76 1od9A1 LEU 13 HG 0.00 -0.11 -0.05 -0.04 1.64 1.45 1od9A1 LEU 13 HD13 0.00 -0.01 0.00 -0.04 0.93 0.88 1od9A1 LEU 13 HD23 0.00 0.06 -0.05 -0.04 0.89 0.87 1od9A1 SER 14 H 0.01 0.83 0.32 -0.55 8.46 9.07 1od9A1 SER 14 HA 0.00 -0.04 0.21 -0.75 4.49 3.91 1od9A1 SER 14 HB2 0.01 -0.01 -0.03 -0.04 3.95 3.88 1od9A1 SER 14 HB3 0.00 0.06 0.10 -0.04 3.93 4.06 1od9A1 GLY 15 H -0.00 0.67 0.19 -0.55 8.43 8.74 1od9A1 GLY 15 HA2 -0.00 0.00 0.35 -0.51 4.01 3.85 1od9A1 GLY 15 HA3 -0.00 0.09 0.59 -0.51 4.01 4.18 1od9A1 SER 16 H -0.00 0.48 -0.56 -0.55 8.46 7.83 1od9A1 SER 16 HA -0.01 0.08 0.64 -0.75 4.49 4.45 1od9A1 SER 16 HB2 -0.01 -0.01 0.03 -0.04 3.95 3.93 1od9A1 SER 16 HB3 -0.01 0.19 0.10 -0.04 3.93 4.17 1od9A1 CYS 17 H -0.01 0.14 0.23 -0.55 8.50 8.30 1od9A1 CYS 17 HA -0.02 0.30 1.06 -0.75 4.58 5.16 1od9A1 CYS 17 HB2 -0.03 0.12 0.03 -0.04 2.97 3.05 1od9A1 CYS 17 HB3 -0.02 -0.13 0.10 -0.04 2.97 2.88 1od9A1 LEU 18 H -0.06 0.79 0.34 -0.55 8.37 8.89 1od9A1 LEU 18 HA -0.05 0.13 0.96 -0.75 4.35 4.63 1od9A1 LEU 18 HB2 -0.04 0.00 -0.23 -0.04 1.64 1.33 1od9A1 LEU 18 HB3 -0.08 0.00 -0.01 -0.04 1.64 1.51 1od9A1 LEU 18 HG -0.12 -0.02 -0.40 -0.04 1.64 1.05 1od9A1 LEU 18 HD13 -0.05 -0.04 0.06 -0.04 0.93 0.87 1od9A1 LEU 18 HD23 -0.05 -0.02 -0.38 -0.04 0.89 0.39 1od9A1 LEU 19 H -0.06 0.19 0.18 -0.55 8.37 8.13 1od9A1 LEU 19 HA -0.12 0.31 1.23 -0.75 4.35 5.01 1od9A1 LEU 19 HB2 -0.05 -0.03 -0.05 -0.04 1.64 1.47 1od9A1 LEU 19 HB3 -0.05 -0.02 0.08 -0.04 1.64 1.62 1od9A1 LEU 19 HG -0.08 0.10 -0.22 -0.04 1.64 1.40 1od9A1 LEU 19 HD13 -0.04 -0.02 -0.19 -0.04 0.93 0.65 1od9A1 LEU 19 HD23 -0.03 -0.02 -0.21 -0.04 0.89 0.60 1od9A1 ILE 20 H -0.19 0.88 0.31 -0.55 8.25 8.69 1od9A1 ILE 20 HA -0.08 0.20 0.88 -0.75 4.18 4.42 1od9A1 ILE 20 HB -0.43 -0.09 0.20 -0.04 1.89 1.52 1od9A1 ILE 20 HG12 -0.18 0.04 -0.17 -0.04 1.49 1.15 1od9A1 ILE 20 HG13 -0.31 -0.01 -0.25 -0.04 1.21 0.60 1od9A1 ILE 20 HG23 -0.02 0.02 -0.13 -0.04 0.93 0.76 1od9A1 ILE 20 HD13 -0.52 -0.01 -0.13 -0.04 0.88 0.19 1od9A1 PRO 21 HA 0.02 -0.03 0.52 -0.51 4.44 4.44 1od9A1 PRO 21 HB2 0.02 0.03 0.03 -0.04 2.28 2.32 1od9A1 PRO 21 HB3 0.00 0.02 0.09 -0.04 2.02 2.09 1od9A1 PRO 21 HG2 0.03 0.01 0.14 -0.04 2.03 2.17 1od9A1 PRO 21 HG3 0.01 0.04 0.10 -0.04 2.03 2.14 1od9A1 PRO 21 HD2 -0.00 0.10 0.29 -0.04 3.68 4.02 1od9A1 PRO 21 HD3 -0.02 0.24 0.10 -0.04 3.65 3.94 1od9A1 CYS 22 H 0.05 0.12 0.20 -0.55 8.50 8.33 1od9A1 CYS 22 HA 0.10 0.33 0.77 -0.75 4.58 5.03 1od9A1 CYS 22 HB2 0.36 0.15 -0.39 -0.04 2.97 3.05 1od9A1 CYS 22 HB3 0.19 -0.12 -0.57 -0.04 2.97 2.43 1od9A1 ILE 23 H 0.07 0.62 0.36 -0.55 8.25 8.74 1od9A1 ILE 23 HA 0.02 0.15 1.02 -0.75 4.18 4.62 1od9A1 ILE 23 HB -0.09 0.17 0.18 -0.04 1.89 2.11 1od9A1 ILE 23 HG12 0.02 0.02 0.08 -0.04 1.49 1.57 1od9A1 ILE 23 HG13 0.01 -0.06 -0.16 -0.04 1.21 0.96 1od9A1 ILE 23 HG23 -0.03 -0.03 -0.04 -0.04 0.93 0.79 1od9A1 ILE 23 HD13 -0.03 -0.00 -0.05 -0.04 0.88 0.75 1od9A1 PHE 24 H -0.31 0.59 0.28 -0.55 8.34 8.35 1od9A1 PHE 24 HA -0.04 0.08 0.80 -0.75 4.62 4.71 1od9A1 PHE 24 HB2 -0.20 0.16 0.23 -0.04 3.15 3.30 1od9A1 PHE 24 HB3 -0.04 -0.09 -0.19 -0.04 3.06 2.69 1od9A1 PHE 24 HD2 -0.73 -0.02 -0.35 -0.04 7.28 6.13 1od9A1 PHE 24 HE2 -0.24 0.02 -0.31 -0.04 7.38 6.81 1od9A1 PHE 24 HZ -0.06 0.02 -0.07 -0.04 7.32 7.17 1od9A1 SER 25 H 0.13 0.64 0.36 -0.55 8.46 9.05 1od9A1 SER 25 HA -0.36 0.10 0.53 -0.75 4.49 4.00 1od9A1 SER 25 HB2 -0.31 -0.02 0.11 -0.04 3.95 3.69 1od9A1 SER 25 HB3 -0.22 0.05 -0.22 -0.04 3.93 3.51 1od9A1 TYR 26 H -0.70 0.34 0.18 -0.55 8.29 7.56 1od9A1 TYR 26 HA -0.96 0.11 0.40 -0.75 4.56 3.36 1od9A1 TYR 26 HB2 -1.75 0.01 0.02 -0.04 3.06 1.31 1od9A1 TYR 26 HB3 -0.90 0.05 -0.08 -0.04 2.98 2.00 1od9A1 TYR 26 HD2 -0.22 0.03 -0.34 -0.04 7.15 6.59 1od9A1 TYR 26 HE2 -0.10 0.05 -0.11 -0.04 6.85 6.65 1od9A1 PRO 27 HA -0.22 0.02 0.38 -0.51 4.44 4.12 1od9A1 PRO 27 HB2 -0.04 -0.04 0.02 -0.04 2.28 2.18 1od9A1 PRO 27 HB3 -0.05 0.01 0.06 -0.04 2.02 2.00 1od9A1 PRO 27 HG2 0.10 0.03 0.04 -0.04 2.03 2.16 1od9A1 PRO 27 HG3 -0.14 0.19 0.02 -0.04 2.03 2.07 1od9A1 PRO 27 HD2 -1.12 0.08 0.11 -0.04 3.68 2.71 1od9A1 PRO 27 HD3 -1.48 0.15 0.04 -0.04 3.65 2.32 1od9A1 ALA 28 H -0.15 0.13 0.18 -0.55 8.40 8.02 1od9A1 ALA 28 HA -0.17 0.16 0.43 -0.75 4.34 4.01 1od9A1 ALA 28 HB3 -0.10 0.00 0.11 -0.04 1.41 1.38 1od9A1 ASP 29 H -0.03 -0.02 -0.44 -0.55 8.40 7.36 1od9A1 ASP 29 HA 0.01 0.19 0.62 -0.75 4.63 4.70 1od9A1 ASP 29 HB2 0.03 0.01 0.11 -0.04 2.71 2.81 1od9A1 ASP 29 HB3 0.00 -0.02 0.01 -0.04 2.70 2.65 1od9A1 VAL 30 H 0.06 0.44 -0.41 -0.55 8.24 7.79 1od9A1 VAL 30 HA 0.10 0.08 0.60 -0.75 4.13 4.15 1od9A1 VAL 30 HB 0.18 0.12 0.03 -0.04 2.12 2.41 1od9A1 VAL 30 HG13 0.10 -0.01 -0.23 -0.04 0.97 0.79 1od9A1 VAL 30 HG23 0.15 -0.04 -0.03 -0.04 0.95 0.99 1od9A1 PRO 31 HA 0.05 0.08 0.46 -0.51 4.44 4.52 1od9A1 PRO 31 HB2 0.04 -0.04 -0.04 -0.04 2.28 2.19 1od9A1 PRO 31 HB3 0.04 0.05 0.06 -0.04 2.02 2.13 1od9A1 PRO 31 HG2 0.05 -0.04 0.11 -0.04 2.03 2.12 1od9A1 PRO 31 HG3 0.05 0.02 0.08 -0.04 2.03 2.14 1od9A1 PRO 31 HD2 0.09 0.01 0.24 -0.04 3.68 3.97 1od9A1 PRO 31 HD3 0.06 0.28 0.25 -0.04 3.65 4.19 1od9A1 VAL 32 H 0.05 0.19 0.08 -0.55 8.24 8.01 1od9A1 VAL 32 HA 0.03 0.21 0.86 -0.75 4.13 4.49 1od9A1 VAL 32 HB 0.06 -0.01 0.21 -0.04 2.12 2.34 1od9A1 VAL 32 HG13 0.04 -0.02 -0.07 -0.04 0.97 0.89 1od9A1 VAL 32 HG23 0.08 0.07 -0.14 -0.04 0.95 0.91 1od9A1 SER 33 H 0.03 0.25 -0.04 -0.55 8.46 8.17 1od9A1 SER 33 HA 0.03 0.19 0.73 -0.75 4.49 4.69 1od9A1 SER 33 HB2 0.02 0.03 0.01 -0.04 3.95 3.97 1od9A1 SER 33 HB3 0.02 0.01 0.13 -0.04 3.93 4.05 1od9A1 ASN 34 H 0.03 0.16 -0.09 -0.55 8.53 8.08 1od9A1 ASN 34 HA 0.02 0.17 0.74 -0.75 4.76 4.94 1od9A1 ASN 34 HB2 0.02 0.08 0.07 -0.04 2.88 3.00 1od9A1 ASN 34 HB3 0.02 -0.01 0.19 -0.04 2.79 2.94 1od9A1 ASN 34 HD21 0.02 -0.03 -0.00 -0.04 7.03 6.97 1od9A1 ASN 34 HD22 0.02 -0.02 0.05 -0.04 7.74 7.75 1od9A1 GLY 35 H 0.03 0.10 -0.12 -0.55 8.43 7.89 1od9A1 GLY 35 HA2 0.04 0.01 0.28 -0.51 4.01 3.83 1od9A1 GLY 35 HA3 0.03 0.09 0.44 -0.51 4.01 4.07 1od9A1 ILE 36 H 0.06 0.14 0.13 -0.55 8.25 8.03 1od9A1 ILE 36 HA 0.06 0.39 0.96 -0.75 4.18 4.83 1od9A1 ILE 36 HB 0.13 -0.11 0.04 -0.04 1.89 1.91 1od9A1 ILE 36 HG12 0.04 0.12 -0.19 -0.04 1.49 1.42 1od9A1 ILE 36 HG13 0.07 -0.17 -0.42 -0.04 1.21 0.66 1od9A1 ILE 36 HG23 0.14 0.01 -0.24 -0.04 0.93 0.80 1od9A1 ILE 36 HD13 0.17 0.02 -0.12 -0.04 0.88 0.91 1od9A1 THR 37 H 0.02 0.62 0.27 -0.55 8.28 8.63 1od9A1 THR 37 HA -0.00 0.06 0.65 -0.75 4.39 4.34 1od9A1 THR 37 HB -0.07 -0.04 0.12 -0.04 4.32 4.29 1od9A1 THR 37 HG23 -0.11 0.00 -0.07 -0.04 1.22 1.00 1od9A1 ALA 38 H -0.04 0.07 0.24 -0.55 8.40 8.13 1od9A1 ALA 38 HA -0.20 0.31 1.06 -0.75 4.34 4.76 1od9A1 ALA 38 HB3 0.23 0.00 0.01 -0.04 1.41 1.61 1od9A1 ILE 39 H -0.70 0.70 0.33 -0.55 8.25 8.03 1od9A1 ILE 39 HA -0.23 0.26 1.02 -0.75 4.18 4.48 1od9A1 ILE 39 HB -0.45 -0.00 0.07 -0.04 1.89 1.47 1od9A1 ILE 39 HG12 -1.02 -0.04 -0.11 -0.04 1.49 0.27 1od9A1 ILE 39 HG13 -0.47 -0.16 -0.75 -0.04 1.21 -0.21 1od9A1 ILE 39 HG23 -0.65 0.02 -0.11 -0.04 0.93 0.16 1od9A1 ILE 39 HD13 -0.19 0.01 -0.16 -0.04 0.88 0.50 1od9A1 TRP 40 H 0.11 0.39 0.31 -0.55 7.97 8.24 1od9A1 TRP 40 HA 0.07 0.26 1.09 -0.75 4.62 5.29 1od9A1 TRP 40 HB2 0.02 -0.11 0.08 -0.04 3.23 3.18 1od9A1 TRP 40 HB3 0.11 0.07 -0.10 -0.04 3.23 3.28 1od9A1 TRP 40 HD1 0.15 -0.08 -0.20 -0.04 7.22 7.04 1od9A1 TRP 40 HE1 -0.13 0.29 -0.16 -0.04 10.20 10.15 1od9A1 TRP 40 HE3 0.26 0.02 -0.33 -0.04 7.59 7.51 1od9A1 TRP 40 HZ2 -0.17 0.13 -0.16 -0.04 7.44 7.21 1od9A1 TRP 40 HZ3 0.20 0.09 -0.29 -0.04 7.13 7.09 1od9A1 TRP 40 HH2 0.05 0.03 -0.13 -0.04 7.19 7.10 1od9A1 TYR 41 H 0.41 0.63 0.31 -0.55 8.29 9.09 1od9A1 TYR 41 HA 0.14 0.22 1.01 -0.75 4.56 5.17 1od9A1 TYR 41 HB2 0.09 -0.01 0.06 -0.04 3.06 3.15 1od9A1 TYR 41 HB3 0.11 0.07 -0.17 -0.04 2.98 2.94 1od9A1 TYR 41 HD2 0.01 0.09 -0.24 -0.04 7.15 6.97 1od9A1 TYR 41 HE2 -0.05 0.00 -0.14 -0.04 6.85 6.62 1od9A1 TYR 42 H 0.29 0.76 0.26 -0.55 8.29 9.05 1od9A1 TYR 42 HA -0.35 0.28 1.01 -0.75 4.56 4.74 1od9A1 TYR 42 HB2 -0.27 -0.01 -0.05 -0.04 3.06 2.68 1od9A1 TYR 42 HB3 0.13 -0.03 0.11 -0.04 2.98 3.15 1od9A1 TYR 42 HD2 -0.46 -0.07 -0.15 -0.04 7.15 6.42 1od9A1 TYR 42 HE2 0.05 0.06 -0.27 -0.04 6.85 6.65 1od9A1 ASP 43 H -0.63 0.75 0.38 -0.55 8.40 8.35 1od9A1 ASP 43 HA -0.29 -0.08 0.43 -0.75 4.63 3.94 1od9A1 ASP 43 HB2 -0.96 0.07 0.05 -0.04 2.71 1.83 1od9A1 ASP 43 HB3 -0.22 0.01 -0.01 -0.04 2.70 2.44 1od9A1 TYR 44 H 0.14 0.00 -0.21 -0.55 8.29 7.67 1od9A1 TYR 44 HA -0.09 0.00 0.01 -0.75 4.56 3.72 1od9A1 TYR 44 HB2 -0.23 0.00 -0.44 -0.04 3.06 2.35 1od9A1 TYR 44 HB3 -0.06 0.00 -0.21 -0.04 2.98 2.67 1od9A1 TYR 44 HD2 -0.11 -0.03 -0.16 -0.04 7.15 6.81 1od9A1 TYR 44 HE2 -0.07 0.04 -0.06 -0.04 6.85 6.72 1od9A1 SER 45 H -0.76 0.08 -0.01 -0.55 8.46 7.22 1od9A1 SER 45 HA -0.48 0.31 0.54 -0.75 4.49 4.11 1od9A1 SER 45 HB2 -0.37 0.03 0.12 -0.04 3.95 3.69 1od9A1 SER 45 HB3 -1.08 -0.00 0.08 -0.04 3.93 2.89 1od9A1 GLY 46 H -0.19 0.32 -0.90 -0.55 8.43 7.11 1od9A1 GLY 46 HA2 -0.09 0.16 0.81 -0.51 4.01 4.38 1od9A1 GLY 46 HA3 -0.09 -0.13 0.30 -0.51 4.01 3.59 1od9A1 LYS 47 H -0.00 0.06 0.13 -0.55 8.42 8.06 1od9A1 LYS 47 HA 0.03 0.11 0.54 -0.75 4.32 4.24 1od9A1 LYS 47 HB2 0.17 -0.01 -0.03 -0.04 1.87 1.97 1od9A1 LYS 47 HB3 0.09 -0.02 0.06 -0.04 1.79 1.88 1od9A1 LYS 47 HG2 0.05 0.01 0.00 -0.04 1.46 1.48 1od9A1 LYS 47 HG3 0.08 -0.04 0.09 -0.04 1.46 1.54 1od9A1 LYS 47 HD2 0.22 0.01 -0.01 -0.04 1.69 1.87 1od9A1 LYS 47 HD3 0.08 -0.02 0.00 -0.04 1.68 1.71 1od9A1 LYS 47 HE2 0.08 -0.01 0.01 -0.04 2.99 3.03 1od9A1 LYS 47 HE3 0.07 -0.02 0.01 -0.04 2.99 3.00 1od9A1 ARG 48 H 0.02 0.46 -0.14 -0.55 8.46 8.24 1od9A1 ARG 48 HA 0.10 0.04 0.23 -0.75 4.34 3.96 1od9A1 ARG 48 HB2 -0.02 0.45 0.00 -0.04 1.90 2.29 1od9A1 ARG 48 HB3 0.04 -0.02 0.06 -0.04 1.80 1.84 1od9A1 ARG 48 HG2 0.05 -0.12 -0.05 -0.04 1.67 1.51 1od9A1 ARG 48 HG3 -0.13 -0.07 0.01 -0.04 1.67 1.44 1od9A1 ARG 48 HD2 -0.32 -0.11 -0.05 -0.04 3.22 2.69 1od9A1 ARG 48 HD3 -0.10 0.09 -0.00 -0.04 3.22 3.16 1od9A1 GLN 49 H 0.29 0.25 -0.02 -0.55 8.47 8.45 1od9A1 GLN 49 HA 0.21 0.19 0.78 -0.75 4.36 4.78 1od9A1 GLN 49 HB2 0.42 -0.05 0.01 -0.04 2.15 2.49 1od9A1 GLN 49 HB3 0.28 -0.04 0.01 -0.04 2.02 2.23 1od9A1 GLN 49 HG2 0.15 0.05 -0.05 -0.04 2.40 2.50 1od9A1 GLN 49 HG3 0.22 -0.01 -0.24 -0.04 2.39 2.32 1od9A1 GLN 49 HE21 -0.01 -0.02 -0.02 -0.04 6.97 6.87 1od9A1 GLN 49 HE22 0.06 0.01 -0.01 -0.04 7.69 7.71 1od9A1 VAL 50 H 0.18 0.20 0.22 -0.55 8.24 8.30 1od9A1 VAL 50 HA 0.03 0.15 0.66 -0.75 4.13 4.22 1od9A1 VAL 50 HB 0.11 0.18 0.14 -0.04 2.12 2.51 1od9A1 VAL 50 HG13 0.04 -0.03 -0.32 -0.04 0.97 0.62 1od9A1 VAL 50 HG23 0.14 0.01 -0.02 -0.04 0.95 1.04 1od9A1 VAL 51 H -0.02 0.69 0.37 -0.55 8.24 8.73 1od9A1 VAL 51 HA -0.32 0.13 0.68 -0.75 4.13 3.86 1od9A1 VAL 51 HB 0.00 -0.05 -0.07 -0.04 2.12 1.97 1od9A1 VAL 51 HG13 -0.42 -0.00 -0.20 -0.04 0.97 0.30 1od9A1 VAL 51 HG23 -0.59 0.03 -0.22 -0.04 0.95 0.13 1od9A1 ILE 52 H 0.06 0.31 0.26 -0.55 8.25 8.32 1od9A1 ILE 52 HA 0.08 0.19 0.67 -0.75 4.18 4.37 1od9A1 ILE 52 HB 0.28 -0.07 -0.07 -0.04 1.89 1.99 1od9A1 ILE 52 HG12 -0.01 0.07 -0.47 -0.04 1.49 1.03 1od9A1 ILE 52 HG13 0.06 -0.09 -0.30 -0.04 1.21 0.84 1od9A1 ILE 52 HG23 0.21 -0.01 -0.25 -0.04 0.93 0.84 1od9A1 ILE 52 HD13 0.06 0.11 0.02 -0.04 0.88 1.03 1od9A1 HIS 53 H 0.13 0.27 -0.00 -0.55 8.41 8.26 1od9A1 HIS 53 HA -0.02 0.27 0.83 -0.75 4.63 4.97 1od9A1 HIS 53 HB2 -0.02 0.06 -0.28 -0.04 3.26 2.98 1od9A1 HIS 53 HB3 0.01 -0.02 -0.15 -0.04 3.20 3.00 1od9A1 HIS 53 HD2 -0.06 0.06 -0.07 -0.04 6.97 6.86 1od9A1 HIS 53 HE1 -0.01 0.02 -0.09 -0.04 7.75 7.63 1od9A1 SER 54 H -0.08 0.66 0.27 -0.55 8.46 8.76 1od9A1 SER 54 HA 0.09 0.12 0.55 -0.75 4.49 4.50 1od9A1 SER 54 HB2 0.06 0.06 0.17 -0.04 3.95 4.20 1od9A1 SER 54 HB3 0.06 0.02 0.20 -0.04 3.93 4.17 1od9A1 GLY 55 H 0.12 0.06 -0.10 -0.55 8.43 7.97 1od9A1 GLY 55 HA2 0.10 0.14 0.53 -0.51 4.01 4.27 1od9A1 GLY 55 HA3 0.22 0.01 0.26 -0.51 4.01 4.00 1od9A1 ASP 56 H 0.45 0.07 -0.48 -0.55 8.40 7.89 1od9A1 ASP 56 HA 0.01 0.14 0.40 -0.75 4.63 4.43 1od9A1 ASP 56 HB2 -0.05 0.27 0.05 -0.04 2.71 2.94 1od9A1 ASP 56 HB3 -0.27 -0.06 -0.11 -0.04 2.70 2.22 1od9A1 PRO 57 HA 0.06 0.03 0.46 -0.51 4.44 4.49 1od9A1 PRO 57 HB2 0.04 0.05 0.04 -0.04 2.28 2.37 1od9A1 PRO 57 HB3 0.06 0.05 0.17 -0.04 2.02 2.25 1od9A1 PRO 57 HG2 0.02 0.01 0.06 -0.04 2.03 2.07 1od9A1 PRO 57 HG3 0.04 0.07 0.08 -0.04 2.03 2.17 1od9A1 PRO 57 HD2 0.03 0.13 0.14 -0.04 3.68 3.94 1od9A1 PRO 57 HD3 0.07 0.24 0.11 -0.04 3.65 4.03 1od9A1 LYS 58 H -0.03 0.09 -0.45 -0.55 8.42 7.48 1od9A1 LYS 58 HA 0.00 0.11 0.39 -0.75 4.32 4.07 1od9A1 LYS 58 HB2 -0.01 -0.03 0.05 -0.04 1.87 1.85 1od9A1 LYS 58 HB3 -0.03 0.01 -0.04 -0.04 1.79 1.69 1od9A1 LYS 58 HG2 -0.01 0.04 -0.02 -0.04 1.46 1.43 1od9A1 LYS 58 HG3 -0.00 0.01 0.08 -0.04 1.46 1.51 1od9A1 LYS 58 HD2 -0.01 -0.02 -0.00 -0.04 1.69 1.63 1od9A1 LYS 58 HD3 -0.01 -0.00 -0.03 -0.04 1.68 1.59 1od9A1 LYS 58 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.94 1od9A1 LYS 58 HE3 -0.00 0.00 0.01 -0.04 2.99 2.96 1od9A1 LEU 59 H -0.09 0.40 -0.34 -0.55 8.37 7.80 1od9A1 LEU 59 HA -0.02 0.11 0.58 -0.75 4.35 4.27 1od9A1 LEU 59 HB2 -0.28 0.09 0.05 -0.04 1.64 1.46 1od9A1 LEU 59 HB3 -0.03 -0.03 0.03 -0.04 1.64 1.56 1od9A1 LEU 59 HG -0.17 -0.05 -0.06 -0.04 1.64 1.31 1od9A1 LEU 59 HD13 -0.42 -0.01 -0.04 -0.04 0.93 0.42 1od9A1 LEU 59 HD23 -0.03 0.01 -0.02 -0.04 0.89 0.82 1od9A1 VAL 60 H 0.03 0.46 -0.37 -0.55 8.24 7.80 1od9A1 VAL 60 HA 0.09 -0.05 0.21 -0.75 4.13 3.62 1od9A1 VAL 60 HB 0.07 0.13 0.09 -0.04 2.12 2.37 1od9A1 VAL 60 HG13 0.13 0.07 -0.27 -0.04 0.97 0.85 1od9A1 VAL 60 HG23 0.09 -0.08 -0.12 -0.04 0.95 0.80 1od9A1 ASP 61 H 0.17 0.57 0.29 -0.55 8.40 8.88 1od9A1 ASP 61 HA 0.09 0.07 0.43 -0.75 4.63 4.46 1od9A1 ASP 61 HB2 0.28 0.20 0.18 -0.04 2.71 3.32 1od9A1 ASP 61 HB3 0.17 -0.16 -0.03 -0.04 2.70 2.64 1od9A1 LYS 62 H 0.04 0.14 0.20 -0.55 8.42 8.24 1od9A1 LYS 62 HA 0.03 0.12 0.41 -0.75 4.32 4.13 1od9A1 LYS 62 HB2 -0.01 -0.02 0.08 -0.04 1.87 1.88 1od9A1 LYS 62 HB3 0.00 0.03 0.10 -0.04 1.79 1.87 1od9A1 LYS 62 HG2 0.02 -0.03 0.17 -0.04 1.46 1.57 1od9A1 LYS 62 HG3 0.01 0.00 0.07 -0.04 1.46 1.50 1od9A1 LYS 62 HD2 0.03 0.04 0.04 -0.04 1.69 1.75 1od9A1 LYS 62 HD3 0.03 0.09 0.06 -0.04 1.68 1.81 1od9A1 LYS 62 HE2 0.01 -0.03 0.03 -0.04 2.99 2.97 1od9A1 LYS 62 HE3 0.01 0.02 0.02 -0.04 2.99 3.01 1od9A1 ARG 63 H -0.06 0.06 -0.17 -0.55 8.46 7.74 1od9A1 ARG 63 HA -0.12 0.12 0.41 -0.75 4.34 4.00 1od9A1 ARG 63 HB2 -0.27 0.02 0.08 -0.04 1.90 1.69 1od9A1 ARG 63 HB3 -0.18 -0.05 0.06 -0.04 1.80 1.59 1od9A1 ARG 63 HG2 -0.44 -0.06 -0.13 -0.04 1.67 1.00 1od9A1 ARG 63 HG3 -1.11 0.06 -0.31 -0.04 1.67 0.27 1od9A1 ARG 63 HD2 -0.30 -0.01 -0.05 -0.04 3.22 2.81 1od9A1 ARG 63 HD3 -0.21 -0.03 -0.04 -0.04 3.22 2.89 1od9A1 PHE 64 H 0.09 0.34 -0.51 -0.55 8.34 7.71 1od9A1 PHE 64 HA -0.01 0.21 0.87 -0.75 4.62 4.94 1od9A1 PHE 64 HB2 0.03 0.13 0.05 -0.04 3.15 3.33 1od9A1 PHE 64 HB3 0.03 0.01 0.09 -0.04 3.06 3.15 1od9A1 PHE 64 HD2 0.01 0.03 -0.11 -0.04 7.28 7.17 1od9A1 PHE 64 HE2 -0.04 -0.02 -0.13 -0.04 7.38 7.15 1od9A1 PHE 64 HZ -0.52 0.04 -0.11 -0.04 7.32 6.68 1od9A1 ARG 65 H 0.09 0.25 -0.09 -0.55 8.46 8.16 1od9A1 ARG 65 HA 0.09 0.00 0.50 -0.75 4.34 4.18 1od9A1 ARG 65 HB2 0.04 0.09 0.14 -0.04 1.90 2.12 1od9A1 ARG 65 HB3 0.04 -0.07 0.04 -0.04 1.80 1.77 1od9A1 ARG 65 HG2 0.07 -0.02 -0.05 -0.04 1.67 1.63 1od9A1 ARG 65 HG3 0.07 0.17 -0.06 -0.04 1.67 1.81 1od9A1 ARG 65 HD2 0.03 -0.06 0.02 -0.04 3.22 3.17 1od9A1 ARG 65 HD3 0.03 -0.07 -0.01 -0.04 3.22 3.13 1od9A1 GLY 66 H 0.05 0.12 0.22 -0.55 8.43 8.28 1od9A1 GLY 66 HA2 0.03 -0.04 0.36 -0.51 4.01 3.85 1od9A1 GLY 66 HA3 0.03 0.08 0.41 -0.51 4.01 4.02 1od9A1 ARG 67 H 0.08 0.45 -0.62 -0.55 8.46 7.82 1od9A1 ARG 67 HA 0.03 0.13 0.92 -0.75 4.34 4.67 1od9A1 ARG 67 HB2 0.11 0.04 -0.04 -0.04 1.90 1.97 1od9A1 ARG 67 HB3 0.06 0.13 0.10 -0.04 1.80 2.05 1od9A1 ARG 67 HG2 0.01 -0.05 -0.22 -0.04 1.67 1.37 1od9A1 ARG 67 HG3 0.02 0.12 -0.24 -0.04 1.67 1.52 1od9A1 ARG 67 HD2 -0.00 0.17 0.01 -0.04 3.22 3.36 1od9A1 ARG 67 HD3 -0.02 -0.10 -0.04 -0.04 3.22 3.02 1od9A1 ALA 68 H 0.07 0.22 0.14 -0.55 8.40 8.28 1od9A1 ALA 68 HA -0.02 0.25 1.14 -0.75 4.34 4.96 1od9A1 ALA 68 HB3 -0.01 0.02 -0.01 -0.04 1.41 1.37 1od9A1 GLU 69 H -0.05 0.77 0.33 -0.55 8.60 9.10 1od9A1 GLU 69 HA 0.02 0.11 0.74 -0.75 4.29 4.40 1od9A1 GLU 69 HB2 0.02 -0.01 0.08 -0.04 2.09 2.13 1od9A1 GLU 69 HB3 0.01 0.03 -0.29 -0.04 1.99 1.70 1od9A1 GLU 69 HG2 -0.02 -0.02 -0.09 -0.04 2.34 2.17 1od9A1 GLU 69 HG3 0.00 0.03 -0.42 -0.04 2.34 1.91 1od9A1 LEU 70 H 0.05 0.15 0.14 -0.55 8.37 8.16 1od9A1 LEU 70 HA 0.06 0.18 0.70 -0.75 4.35 4.53 1od9A1 LEU 70 HB2 0.16 -0.04 0.03 -0.04 1.64 1.76 1od9A1 LEU 70 HB3 0.09 -0.00 0.17 -0.04 1.64 1.86 1od9A1 LEU 70 HG 0.11 -0.21 -0.16 -0.04 1.64 1.34 1od9A1 LEU 70 HD13 0.32 0.04 -0.16 -0.04 0.93 1.08 1od9A1 LEU 70 HD23 0.15 -0.00 -0.01 -0.04 0.89 0.98 1od9A1 MET 71 H 0.03 0.67 0.13 -0.55 8.47 8.75 1od9A1 MET 71 HA 0.02 0.16 0.74 -0.75 4.52 4.69 1od9A1 MET 71 HB2 0.00 -0.03 0.02 -0.04 2.15 2.10 1od9A1 MET 71 HB3 0.01 -0.02 0.09 -0.04 2.03 2.06 1od9A1 MET 71 HG2 -0.02 0.05 -0.19 -0.04 2.63 2.42 1od9A1 MET 71 HG3 -0.02 -0.03 -0.12 -0.04 2.56 2.35 1od9A1 MET 71 HE3 -0.00 -0.01 -0.07 -0.04 2.10 1.98 1od9A1 GLY 72 H 0.06 0.21 -0.41 -0.55 8.43 7.75 1od9A1 GLY 72 HA2 0.05 0.10 0.88 -0.51 4.01 4.53 1od9A1 GLY 72 HA3 0.07 0.11 0.02 -0.51 4.01 3.71 1od9A1 ASN 73 H 0.04 0.17 0.10 -0.55 8.53 8.29 1od9A1 ASN 73 HA -0.02 0.12 0.70 -0.75 4.76 4.81 1od9A1 ASN 73 HB2 -0.02 0.09 0.06 -0.04 2.88 2.97 1od9A1 ASN 73 HB3 -0.00 0.01 0.20 -0.04 2.79 2.95 1od9A1 ASN 73 HD21 -0.41 0.04 0.00 -0.04 7.03 6.61 1od9A1 ASN 73 HD22 -0.13 0.06 0.01 -0.04 7.74 7.64 1od9A1 MET 74 H 0.04 0.27 0.16 -0.55 8.47 8.39 1od9A1 MET 74 HA 0.24 0.11 0.32 -0.75 4.52 4.44 1od9A1 MET 74 HB2 0.07 -0.04 0.14 -0.04 2.15 2.29 1od9A1 MET 74 HB3 0.16 0.02 0.02 -0.04 2.03 2.19 1od9A1 MET 74 HG2 0.11 0.03 0.06 -0.04 2.63 2.79 1od9A1 MET 74 HG3 0.10 0.18 0.08 -0.04 2.56 2.88 1od9A1 MET 74 HE3 0.21 -0.02 -0.23 -0.04 2.10 2.02 1od9A1 ASP 75 H -0.07 0.04 -0.24 -0.55 8.40 7.58 1od9A1 ASP 75 HA -0.00 0.13 0.40 -0.75 4.63 4.41 1od9A1 ASP 75 HB2 -0.11 -0.04 0.09 -0.04 2.71 2.60 1od9A1 ASP 75 HB3 -0.37 0.01 -0.03 -0.04 2.70 2.27 1od9A1 HIS 76 H -0.12 0.15 -0.30 -0.55 8.41 7.60 1od9A1 HIS 76 HA -0.10 0.21 0.76 -0.75 4.63 4.73 1od9A1 HIS 76 HB2 -0.05 -0.03 0.08 -0.04 3.26 3.23 1od9A1 HIS 76 HB3 -0.08 0.03 0.15 -0.04 3.20 3.25 1od9A1 HIS 76 HD2 -0.05 0.14 -0.26 -0.04 6.97 6.76 1od9A1 HIS 76 HE1 -0.02 0.00 -0.01 -0.04 7.75 7.68 1od9A1 LYS 77 H -0.13 0.25 -0.48 -0.55 8.42 7.51 1od9A1 LYS 77 HA -0.98 0.04 0.24 -0.75 4.32 2.86 1od9A1 LYS 77 HB2 -0.41 0.15 -0.07 -0.04 1.87 1.50 1od9A1 LYS 77 HB3 -0.97 0.09 0.29 -0.04 1.79 1.17 1od9A1 LYS 77 HG2 -0.81 -0.04 -0.07 -0.04 1.46 0.51 1od9A1 LYS 77 HG3 -0.35 0.03 -0.22 -0.04 1.46 0.88 1od9A1 LYS 77 HD2 -0.40 -0.01 -0.00 -0.04 1.69 1.23 1od9A1 LYS 77 HD3 -0.59 0.04 0.11 -0.04 1.68 1.20 1od9A1 LYS 77 HE2 -0.95 -0.02 -0.03 -0.04 2.99 1.95 1od9A1 LYS 77 HE3 -0.36 0.03 -0.03 -0.04 2.99 2.59 1od9A1 VAL 78 H 0.01 0.38 -0.10 -0.55 8.24 7.98 1od9A1 VAL 78 HA -0.00 0.25 0.99 -0.75 4.13 4.62 1od9A1 VAL 78 HB 0.04 -0.26 0.16 -0.04 2.12 2.02 1od9A1 VAL 78 HG13 0.03 -0.00 0.08 -0.04 0.97 1.03 1od9A1 VAL 78 HG23 0.00 0.06 -0.11 -0.04 0.95 0.87 1od9A1 CYS 79 H 0.02 0.76 0.08 -0.55 8.50 8.82 1od9A1 CYS 79 HA -0.05 0.14 0.68 -0.75 4.58 4.60 1od9A1 CYS 79 HB2 -1.27 -0.02 -0.04 -0.04 2.97 1.61 1od9A1 CYS 79 HB3 -1.15 0.01 -0.24 -0.04 2.97 1.55 1od9A1 ASN 80 H 0.05 0.07 -0.08 -0.55 8.53 8.02 1od9A1 ASN 80 HA 0.07 0.21 0.41 -0.75 4.76 4.70 1od9A1 ASN 80 HB2 0.02 0.19 -0.03 -0.04 2.88 3.02 1od9A1 ASN 80 HB3 -0.01 0.02 -0.12 -0.04 2.79 2.64 1od9A1 ASN 80 HD21 0.01 -0.01 0.05 -0.04 7.03 7.04 1od9A1 ASN 80 HD22 0.01 0.06 0.03 -0.04 7.74 7.80 1od9A1 LEU 81 H -0.14 0.57 0.29 -0.55 8.37 8.54 1od9A1 LEU 81 HA -0.18 0.12 0.99 -0.75 4.35 4.53 1od9A1 LEU 81 HB2 -1.46 0.03 -0.05 -0.04 1.64 0.11 1od9A1 LEU 81 HB3 -0.98 -0.01 0.13 -0.04 1.64 0.73 1od9A1 LEU 81 HG -0.52 0.00 -0.53 -0.04 1.64 0.55 1od9A1 LEU 81 HD13 -0.38 0.02 -0.18 -0.04 0.93 0.34 1od9A1 LEU 81 HD23 -1.15 -0.01 -0.16 -0.04 0.89 -0.47 1od9A1 LEU 82 H -0.14 0.72 0.30 -0.55 8.37 8.70 1od9A1 LEU 82 HA -0.13 0.20 1.02 -0.75 4.35 4.69 1od9A1 LEU 82 HB2 -0.06 -0.05 -0.07 -0.04 1.64 1.42 1od9A1 LEU 82 HB3 -0.06 0.07 0.11 -0.04 1.64 1.72 1od9A1 LEU 82 HG -0.05 -0.00 -0.42 -0.04 1.64 1.13 1od9A1 LEU 82 HD13 -0.05 0.03 -0.22 -0.04 0.93 0.64 1od9A1 LEU 82 HD23 -0.02 -0.01 -0.14 -0.04 0.89 0.68 1od9A1 LEU 83 H -0.14 0.88 0.34 -0.55 8.37 8.90 1od9A1 LEU 83 HA -0.07 0.22 1.05 -0.75 4.35 4.80 1od9A1 LEU 83 HB2 -0.12 -0.08 0.18 -0.04 1.64 1.58 1od9A1 LEU 83 HB3 -0.04 0.09 -0.01 -0.04 1.64 1.63 1od9A1 LEU 83 HG -0.36 -0.04 -0.18 -0.04 1.64 1.02 1od9A1 LEU 83 HD13 -0.40 -0.01 -0.12 -0.04 0.93 0.35 1od9A1 LEU 83 HD23 -0.17 0.01 -0.11 -0.04 0.89 0.59 1od9A1 LYS 84 H -0.00 0.99 0.30 -0.55 8.42 9.16 1od9A1 LYS 84 HA -0.02 0.00 0.84 -0.75 4.32 4.39 1od9A1 LYS 84 HB2 0.00 0.10 0.04 -0.04 1.87 1.97 1od9A1 LYS 84 HB3 -0.00 -0.03 0.05 -0.04 1.79 1.76 1od9A1 LYS 84 HG2 -0.01 -0.02 -0.07 -0.04 1.46 1.31 1od9A1 LYS 84 HG3 -0.02 -0.07 -0.29 -0.04 1.46 1.04 1od9A1 LYS 84 HD2 -0.01 -0.06 -0.21 -0.04 1.69 1.37 1od9A1 LYS 84 HD3 -0.01 0.06 -0.33 -0.04 1.68 1.36 1od9A1 LYS 84 HE2 0.01 0.16 -0.10 -0.04 2.99 3.01 1od9A1 LYS 84 HE3 0.00 -0.05 -0.10 -0.04 2.99 2.80 1od9A1 ASP 85 H -0.01 0.06 -0.03 -0.55 8.40 7.88 1od9A1 ASP 85 HA -0.00 0.13 0.21 -0.75 4.63 4.21 1od9A1 ASP 85 HB2 -0.00 -0.06 -0.01 -0.04 2.71 2.61 1od9A1 ASP 85 HB3 0.00 0.10 -0.10 -0.04 2.70 2.66 1od9A1 LEU 86 H -0.00 0.71 -0.10 -0.55 8.37 8.42 1od9A1 LEU 86 HA 0.01 0.08 0.23 -0.75 4.35 3.92 1od9A1 LEU 86 HB2 -0.00 0.04 -0.01 -0.04 1.64 1.63 1od9A1 LEU 86 HB3 0.01 -0.07 -0.26 -0.04 1.64 1.28 1od9A1 LEU 86 HG -0.01 0.11 -0.14 -0.04 1.64 1.55 1od9A1 LEU 86 HD13 -0.01 -0.00 -0.36 -0.04 0.93 0.52 1od9A1 LEU 86 HD23 -0.00 -0.01 -0.17 -0.04 0.89 0.66 1od9A1 LYS 87 H 0.01 0.21 0.16 -0.55 8.42 8.25 1od9A1 LYS 87 HA -0.01 0.20 0.85 -0.75 4.32 4.61 1od9A1 LYS 87 HB2 -0.05 -0.03 0.06 -0.04 1.87 1.81 1od9A1 LYS 87 HB3 -0.03 -0.07 0.08 -0.04 1.79 1.73 1od9A1 LYS 87 HG2 -0.02 0.01 -0.05 -0.04 1.46 1.36 1od9A1 LYS 87 HG3 -0.02 0.28 -0.26 -0.04 1.46 1.42 1od9A1 LYS 87 HD2 -0.09 0.02 -0.00 -0.04 1.69 1.58 1od9A1 LYS 87 HD3 -0.06 -0.09 0.00 -0.04 1.68 1.50 1od9A1 LYS 87 HE2 -0.03 0.18 0.01 -0.04 2.99 3.11 1od9A1 LYS 87 HE3 -0.05 -0.02 0.00 -0.04 2.99 2.88 1od9A1 PRO 88 HA 0.03 0.09 0.38 -0.51 4.44 4.43 1od9A1 PRO 88 HB2 0.01 0.01 0.05 -0.04 2.28 2.31 1od9A1 PRO 88 HB3 0.02 0.06 0.07 -0.04 2.02 2.13 1od9A1 PRO 88 HG2 0.00 0.06 0.07 -0.04 2.03 2.12 1od9A1 PRO 88 HG3 0.01 0.07 0.02 -0.04 2.03 2.09 1od9A1 PRO 88 HD2 -0.01 0.11 0.20 -0.04 3.68 3.93 1od9A1 PRO 88 HD3 -0.00 0.21 0.23 -0.04 3.65 4.04 1od9A1 GLU 89 H -0.01 0.10 -0.31 -0.55 8.60 7.84 1od9A1 GLU 89 HA 0.03 0.13 0.48 -0.75 4.29 4.17 1od9A1 GLU 89 HB2 -0.07 0.04 0.07 -0.04 2.09 2.09 1od9A1 GLU 89 HB3 -0.03 -0.02 0.06 -0.04 1.99 1.96 1od9A1 GLU 89 HG2 -0.06 -0.14 -0.11 -0.04 2.34 1.99 1od9A1 GLU 89 HG3 -0.16 0.07 -0.17 -0.04 2.34 2.05 1od9A1 ASP 90 H 0.03 0.58 -0.38 -0.55 8.40 8.08 1od9A1 ASP 90 HA 0.03 0.08 0.44 -0.75 4.63 4.44 1od9A1 ASP 90 HB2 0.10 0.10 0.02 -0.04 2.71 2.88 1od9A1 ASP 90 HB3 0.24 -0.04 -0.00 -0.04 2.70 2.87 1od9A1 SER 91 H 0.13 0.25 -0.42 -0.55 8.46 7.88 1od9A1 SER 91 HA 0.21 0.03 0.32 -0.75 4.49 4.30 1od9A1 SER 91 HB2 0.11 0.11 0.19 -0.04 3.95 4.31 1od9A1 SER 91 HB3 0.11 0.01 0.11 -0.04 3.93 4.11 1od9A1 GLY 92 H 0.24 0.45 0.41 -0.55 8.43 8.99 1od9A1 GLY 92 HA2 0.05 -0.02 0.34 -0.51 4.01 3.87 1od9A1 GLY 92 HA3 0.01 0.14 0.72 -0.51 4.01 4.37 1od9A1 THR 93 H -0.28 0.08 0.26 -0.55 8.28 7.79 1od9A1 THR 93 HA 0.16 0.36 1.12 -0.75 4.39 5.28 1od9A1 THR 93 HB 0.10 0.11 -0.04 -0.04 4.32 4.45 1od9A1 THR 93 HG23 0.03 0.00 -0.05 -0.04 1.22 1.16 1od9A1 TYR 94 H 0.38 0.79 0.41 -0.55 8.29 9.32 1od9A1 TYR 94 HA 0.27 0.42 1.11 -0.75 4.56 5.60 1od9A1 TYR 94 HB2 0.15 0.01 0.15 -0.04 3.06 3.32 1od9A1 TYR 94 HB3 0.25 -0.06 -0.04 -0.04 2.98 3.08 1od9A1 TYR 94 HD2 0.03 0.03 -0.14 -0.04 7.15 7.03 1od9A1 TYR 94 HE2 0.01 0.05 -0.14 -0.04 6.85 6.73 1od9A1 ASN 95 H 0.43 0.60 0.32 -0.55 8.53 9.34 1od9A1 ASN 95 HA 0.28 0.06 0.98 -0.75 4.76 5.32 1od9A1 ASN 95 HB2 0.08 -0.05 0.02 -0.04 2.88 2.90 1od9A1 ASN 95 HB3 -0.06 0.12 -0.05 -0.04 2.79 2.76 1od9A1 ASN 95 HD21 -0.02 0.15 -0.43 -0.04 7.03 6.70 1od9A1 ASN 95 HD22 -0.15 0.42 -0.21 -0.04 7.74 7.76 1od9A1 PHE 96 H -0.09 0.10 0.17 -0.55 8.34 7.97 1od9A1 PHE 96 HA -0.76 0.26 0.94 -0.75 4.62 4.30 1od9A1 PHE 96 HB2 -2.84 0.02 -0.02 -0.04 3.15 0.27 1od9A1 PHE 96 HB3 -0.67 -0.07 0.03 -0.04 3.06 2.32 1od9A1 PHE 96 HD2 -1.21 -0.03 -0.24 -0.04 7.28 5.76 1od9A1 PHE 96 HE2 -0.64 -0.05 -0.21 -0.04 7.38 6.44 1od9A1 PHE 96 HZ -0.38 -0.02 -0.15 -0.04 7.32 6.73 1od9A1 ARG 97 H -1.22 0.73 0.43 -0.55 8.46 7.84 1od9A1 ARG 97 HA -0.38 0.24 1.08 -0.75 4.34 4.53 1od9A1 ARG 97 HB2 -0.12 -0.04 -0.08 -0.04 1.90 1.62 1od9A1 ARG 97 HB3 -0.24 -0.02 0.09 -0.04 1.80 1.59 1od9A1 ARG 97 HG2 -0.26 -0.08 -0.41 -0.04 1.67 0.89 1od9A1 ARG 97 HG3 -0.26 0.19 -0.13 -0.04 1.67 1.43 1od9A1 ARG 97 HD2 -0.04 -0.00 -0.16 -0.04 3.22 2.98 1od9A1 ARG 97 HD3 0.09 -0.03 -0.16 -0.04 3.22 3.08 1od9A1 PHE 98 H -0.45 0.43 0.30 -0.55 8.34 8.07 1od9A1 PHE 98 HA -0.46 0.36 1.08 -0.75 4.62 4.84 1od9A1 PHE 98 HB2 -0.29 0.03 -0.02 -0.04 3.15 2.82 1od9A1 PHE 98 HB3 -0.62 -0.05 -0.10 -0.04 3.06 2.26 1od9A1 PHE 98 HD2 -0.12 -0.03 -0.20 -0.04 7.28 6.89 1od9A1 PHE 98 HE2 0.16 0.01 -0.16 -0.04 7.38 7.35 1od9A1 PHE 98 HZ 0.29 0.16 0.02 -0.04 7.32 7.74 1od9A1 GLU 99 H -0.03 0.49 0.27 -0.55 8.60 8.78 1od9A1 GLU 99 HA -0.08 0.16 1.06 -0.75 4.29 4.67 1od9A1 GLU 99 HB2 -0.04 -0.07 0.06 -0.04 2.09 2.00 1od9A1 GLU 99 HB3 -0.05 0.06 -0.07 -0.04 1.99 1.90 1od9A1 GLU 99 HG2 -0.14 0.06 -0.32 -0.04 2.34 1.90 1od9A1 GLU 99 HG3 -0.14 -0.01 -0.30 -0.04 2.34 1.84 1od9A1 ILE 100 H 0.06 0.69 0.40 -0.55 8.25 8.85 1od9A1 ILE 100 HA 0.04 0.23 0.95 -0.75 4.18 4.65 1od9A1 ILE 100 HB 0.12 0.07 0.16 -0.04 1.89 2.21 1od9A1 ILE 100 HG12 -0.03 0.00 -0.10 -0.04 1.49 1.32 1od9A1 ILE 100 HG13 0.14 -0.08 -0.23 -0.04 1.21 0.99 1od9A1 ILE 100 HG23 0.01 -0.01 -0.06 -0.04 0.93 0.82 1od9A1 ILE 100 HD13 -0.69 0.00 -0.14 -0.04 0.88 0.02 1od9A1 SER 101 H 0.05 0.51 0.25 -0.55 8.46 8.73 1od9A1 SER 101 HA 0.02 0.18 0.46 -0.75 4.49 4.40 1od9A1 SER 101 HB2 0.03 -0.03 0.18 -0.04 3.95 4.08 1od9A1 SER 101 HB3 0.05 0.19 -0.06 -0.04 3.93 4.06 1od9A1 ASP 102 H 0.00 0.18 0.10 -0.55 8.40 8.13 1od9A1 ASP 102 HA -0.02 0.09 0.28 -0.75 4.63 4.22 1od9A1 ASP 102 HB2 -0.01 0.02 0.12 -0.04 2.71 2.80 1od9A1 ASP 102 HB3 -0.01 -0.05 0.08 -0.04 2.70 2.68 1od9A1 SER 103 H -0.01 -0.02 -0.21 -0.55 8.46 7.67 1od9A1 SER 103 HA -0.07 0.23 0.82 -0.75 4.49 4.72 1od9A1 SER 103 HB2 -0.03 0.04 0.05 -0.04 3.95 3.96 1od9A1 SER 103 HB3 -0.02 0.01 0.02 -0.04 3.93 3.89 1od9A1 ASN 104 H 0.02 -0.08 -0.26 -0.55 8.53 7.66 1od9A1 ASN 104 HA -0.10 0.22 0.80 -0.75 4.76 4.93 1od9A1 ASN 104 HB2 0.16 -0.11 0.17 -0.04 2.88 3.06 1od9A1 ASN 104 HB3 0.53 0.05 0.11 -0.04 2.79 3.44 1od9A1 ASN 104 HD21 0.15 0.03 -0.01 -0.04 7.03 7.16 1od9A1 ASN 104 HD22 0.13 0.00 0.00 -0.04 7.74 7.83 1od9A1 ARG 105 H -0.34 0.51 0.04 -0.55 8.46 8.11 1od9A1 ARG 105 HA -0.17 0.14 0.84 -0.75 4.34 4.38 1od9A1 ARG 105 HB2 -0.18 0.00 0.10 -0.04 1.90 1.78 1od9A1 ARG 105 HB3 -0.11 0.06 -0.17 -0.04 1.80 1.54 1od9A1 ARG 105 HG2 -0.23 0.00 -0.11 -0.04 1.67 1.29 1od9A1 ARG 105 HG3 -0.20 -0.04 -0.21 -0.04 1.67 1.17 1od9A1 ARG 105 HD2 -0.11 0.22 -0.18 -0.04 3.22 3.11 1od9A1 ARG 105 HD3 -0.13 -0.05 -0.02 -0.04 3.22 2.98 1od9A1 TRP 106 H -0.35 0.52 0.29 -0.55 7.97 7.87 1od9A1 TRP 106 HA -0.40 0.11 0.82 -0.75 4.62 4.40 1od9A1 TRP 106 HB2 -0.48 0.06 -0.41 -0.04 3.23 2.35 1od9A1 TRP 106 HB3 -0.96 -0.06 -0.04 -0.04 3.23 2.13 1od9A1 TRP 106 HD1 0.10 -0.06 -0.46 -0.04 7.22 6.75 1od9A1 TRP 106 HE1 0.11 -0.12 -0.16 -0.04 10.20 9.99 1od9A1 TRP 106 HE3 -0.80 0.13 0.08 -0.04 7.59 6.95 1od9A1 TRP 106 HZ2 0.07 -0.03 -0.03 -0.04 7.44 7.41 1od9A1 TRP 106 HZ3 -0.35 -0.00 0.05 -0.04 7.13 6.79 1od9A1 TRP 106 HH2 0.01 -0.01 0.02 -0.04 7.19 7.18 1od9A1 LEU 107 H -0.97 0.25 0.14 -0.55 8.37 7.24 1od9A1 LEU 107 HA -0.23 0.21 0.96 -0.75 4.35 4.53 1od9A1 LEU 107 HB2 -0.30 0.00 -0.10 -0.04 1.64 1.21 1od9A1 LEU 107 HB3 -0.45 -0.03 0.03 -0.04 1.64 1.15 1od9A1 LEU 107 HG -0.40 0.11 -0.49 -0.04 1.64 0.82 1od9A1 LEU 107 HD13 -0.18 0.00 -0.19 -0.04 0.93 0.51 1od9A1 LEU 107 HD23 -0.45 -0.01 -0.15 -0.04 0.89 0.24 1od9A1 ASP 108 H -0.04 0.62 0.20 -0.55 8.40 8.64 1od9A1 ASP 108 HA 0.20 0.01 0.52 -0.75 4.63 4.60 1od9A1 ASP 108 HB2 0.22 0.05 0.14 -0.04 2.71 3.08 1od9A1 ASP 108 HB3 0.06 -0.07 0.19 -0.04 2.70 2.84 1od9A1 VAL 109 H 0.02 0.11 0.23 -0.55 8.24 8.05 1od9A1 VAL 109 HA -0.21 0.16 0.55 -0.75 4.13 3.88 1od9A1 VAL 109 HB -0.13 0.04 0.10 -0.04 2.12 2.09 1od9A1 VAL 109 HG13 0.05 -0.00 0.05 -0.04 0.97 1.02 1od9A1 VAL 109 HG23 -0.03 0.01 0.01 -0.04 0.95 0.90 1od9A1 LYS 110 H 0.07 -0.06 -0.02 -0.55 8.42 7.86 1od9A1 LYS 110 HA 0.07 0.09 0.48 -0.75 4.32 4.21 1od9A1 LYS 110 HB2 0.12 -0.14 0.19 -0.04 1.87 2.00 1od9A1 LYS 110 HB3 0.10 0.12 0.08 -0.04 1.79 2.04 1od9A1 LYS 110 HG2 0.08 0.03 0.06 -0.04 1.46 1.58 1od9A1 LYS 110 HG3 0.11 -0.13 0.13 -0.04 1.46 1.53 1od9A1 LYS 110 HD2 0.09 0.04 0.08 -0.04 1.69 1.86 1od9A1 LYS 110 HD3 0.10 -0.01 0.07 -0.04 1.68 1.80 1od9A1 LYS 110 HE2 0.16 -0.08 0.17 -0.04 2.99 3.20 1od9A1 LYS 110 HE3 0.14 -0.07 0.14 -0.04 2.99 3.16 1od9A1 GLY 111 H 0.13 -0.08 -0.01 -0.55 8.43 7.93 1od9A1 GLY 111 HA2 0.23 -0.08 0.43 -0.51 4.01 4.08 1od9A1 GLY 111 HA3 0.17 0.12 0.39 -0.51 4.01 4.18 1od9A1 THR 112 H 0.34 0.58 0.35 -0.55 8.28 9.00 1od9A1 THR 112 HA 0.16 0.38 1.02 -0.75 4.39 5.19 1od9A1 THR 112 HB 0.22 -0.12 0.08 -0.04 4.32 4.47 1od9A1 THR 112 HG23 0.07 -0.04 -0.42 -0.04 1.22 0.78 1od9A1 THR 113 H 0.12 0.63 0.26 -0.55 8.28 8.73 1od9A1 THR 113 HA 0.17 0.19 1.00 -0.75 4.39 5.00 1od9A1 THR 113 HB 0.08 0.04 0.29 -0.04 4.32 4.69 1od9A1 THR 113 HG23 0.08 -0.03 -0.15 -0.04 1.22 1.08 1od9A1 VAL 114 H 0.25 0.78 0.45 -0.55 8.24 9.18 1od9A1 VAL 114 HA 0.06 0.19 0.82 -0.75 4.13 4.45 1od9A1 VAL 114 HB 0.33 0.10 0.12 -0.04 2.12 2.63 1od9A1 VAL 114 HG13 0.05 -0.04 -0.35 -0.04 0.97 0.58 1od9A1 VAL 114 HG23 -0.19 -0.01 -0.17 -0.04 0.95 0.54 1od9A1 THR 115 H 0.05 0.45 0.27 -0.55 8.28 8.49 1od9A1 THR 115 HA 0.07 0.12 0.90 -0.75 4.39 4.72 1od9A1 THR 115 HB 0.04 -0.02 0.18 -0.04 4.32 4.48 1od9A1 THR 115 HG23 0.04 -0.00 -0.12 -0.04 1.22 1.09 1od9A1 VAL 116 H 0.06 0.18 0.11 -0.55 8.24 8.04 1od9A1 VAL 116 HA 0.03 0.32 0.92 -0.75 4.13 4.64 1od9A1 VAL 116 HB 0.05 -0.01 0.03 -0.04 2.12 2.14 1od9A1 VAL 116 HG13 0.02 -0.02 -0.47 -0.04 0.97 0.46 1od9A1 VAL 116 HG23 0.05 0.03 -0.31 -0.04 0.95 0.68 1od9A1 THR 117 H 0.02 0.72 0.41 -0.55 8.28 8.87 1od9A1 THR 117 HA 0.02 0.18 1.05 -0.75 4.39 4.89 1od9A1 THR 117 HB 0.01 0.01 0.04 -0.04 4.32 4.33 1od9A1 THR 117 HG23 0.02 0.00 -0.19 -0.04 1.22 1.01 1od9A1 THR 118 H 0.01 0.07 0.09 -0.55 8.28 7.90 1od9A1 THR 118 HA 0.01 -0.04 0.30 -0.75 4.39 3.91 1od9A1 THR 118 HB 0.01 0.06 0.10 -0.04 4.32 4.45 1od9A1 THR 118 HG23 0.00 -0.02 0.05 -0.04 1.22 1.22