============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 8 1.000 -3.734 -29.464 5.717 -99.200 -91.000 PHE 25 1.000 -1.130 -1.583 8.703 -99.200 -91.000 TRP 40 1.040 -1.112 18.111 1.538 -99.200 -91.000 TRP6 40 1.020 -1.566 16.906 -0.477 -99.200 -91.000 PHE 51 1.000 10.077 9.092 -2.496 -99.200 -91.000 PHE 59 1.000 -0.795 1.760 -0.159 -99.200 -91.000 HIS 64 0.900 -10.838 2.398 -7.169 -99.200 -91.000 TYR 68 0.840 -13.313 -1.546 -11.135 -99.200 -91.000 PHE 69 1.000 -6.422 -7.819 -13.670 -99.200 -91.000 TYR 71 0.840 -16.649 -7.050 -7.427 -99.200 -91.000 TYR 76 0.840 -13.717 -10.655 -18.039 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k9pA20 GLY 31 HA2 -0.01 -0.09 0.17 -0.51 4.01 3.58 2k9pA20 GLY 31 HA3 -0.00 -0.01 0.19 -0.51 4.01 3.67 2k9pA20 ASN 32 H -0.00 0.00 0.07 -0.55 8.53 8.05 2k9pA20 ASN 32 HA -0.00 0.18 0.80 -0.75 4.76 4.99 2k9pA20 ASN 32 HB2 -0.00 0.04 0.07 -0.04 2.88 2.95 2k9pA20 ASN 32 HB3 -0.00 -0.14 0.19 -0.04 2.79 2.79 2k9pA20 ASN 32 HD21 -0.00 -0.03 0.01 -0.04 7.03 6.97 2k9pA20 ASN 32 HD22 0.00 0.00 -0.02 -0.04 7.74 7.69 2k9pA20 GLY 33 H -0.00 0.00 0.10 -0.55 8.43 7.99 2k9pA20 GLY 33 HA2 -0.01 0.21 0.62 -0.51 4.01 4.32 2k9pA20 GLY 33 HA3 -0.00 -0.00 0.29 -0.51 4.01 3.78 2k9pA20 SER 34 H -0.01 0.19 0.05 -0.55 8.46 8.15 2k9pA20 SER 34 HA -0.02 0.13 0.78 -0.75 4.49 4.63 2k9pA20 SER 34 HB2 -0.04 0.01 0.13 -0.04 3.95 4.01 2k9pA20 SER 34 HB3 -0.02 0.08 -0.01 -0.04 3.93 3.93 2k9pA20 THR 35 H -0.01 0.23 -0.12 -0.55 8.28 7.83 2k9pA20 THR 35 HA -0.00 0.22 0.75 -0.75 4.39 4.60 2k9pA20 THR 35 HB 0.00 -0.00 -0.11 -0.04 4.32 4.16 2k9pA20 THR 35 HG23 0.00 -0.00 -0.07 -0.04 1.22 1.11 2k9pA20 ILE 36 H -0.03 0.11 -0.04 -0.55 8.25 7.74 2k9pA20 ILE 36 HA 0.00 0.11 0.74 -0.75 4.18 4.28 2k9pA20 ILE 36 HB -0.04 0.05 0.08 -0.04 1.89 1.94 2k9pA20 ILE 36 HG12 -0.01 0.04 0.03 -0.04 1.49 1.51 2k9pA20 ILE 36 HG13 -0.01 -0.02 -0.07 -0.04 1.21 1.07 2k9pA20 ILE 36 HG23 -0.01 0.00 0.07 -0.04 0.93 0.95 2k9pA20 ILE 36 HD13 -0.03 -0.02 0.07 -0.04 0.88 0.86 2k9pA20 THR 37 H 0.03 0.07 0.15 -0.55 8.28 7.98 2k9pA20 THR 37 HA 0.15 0.19 0.51 -0.75 4.39 4.49 2k9pA20 THR 37 HB 0.09 -0.25 0.12 -0.04 4.32 4.24 2k9pA20 THR 37 HG23 0.10 0.02 0.11 -0.04 1.22 1.41 2k9pA20 PHE 38 H 0.36 0.18 0.16 -0.55 8.34 8.49 2k9pA20 PHE 38 HA 0.00 0.19 0.63 -0.75 4.62 4.69 2k9pA20 PHE 38 HB2 0.00 0.01 0.12 -0.04 3.15 3.24 2k9pA20 PHE 38 HB3 0.00 0.01 0.10 -0.04 3.06 3.13 2k9pA20 PHE 38 HD2 0.00 -0.07 0.01 -0.04 7.28 7.18 2k9pA20 PHE 38 HE2 0.00 0.04 -0.01 -0.04 7.38 7.37 2k9pA20 PHE 38 HZ 0.00 0.03 -0.01 -0.04 7.32 7.31 2k9pA20 ASP 39 H 0.12 0.08 -0.11 -0.55 8.40 7.95 2k9pA20 ASP 39 HA 0.06 0.09 0.35 -0.75 4.63 4.37 2k9pA20 ASP 39 HB2 0.04 -0.01 0.04 -0.04 2.71 2.73 2k9pA20 ASP 39 HB3 0.03 0.08 0.02 -0.04 2.70 2.79 2k9pA20 GLU 40 H 0.02 0.15 -0.39 -0.55 8.60 7.83 2k9pA20 GLU 40 HA -0.00 0.08 0.40 -0.75 4.29 4.01 2k9pA20 GLU 40 HB2 -0.02 0.06 -0.01 -0.04 2.09 2.07 2k9pA20 GLU 40 HB3 -0.01 0.00 0.04 -0.04 1.99 1.98 2k9pA20 GLU 40 HG2 -0.05 0.12 -0.03 -0.04 2.34 2.34 2k9pA20 GLU 40 HG3 -0.07 -0.01 -0.03 -0.04 2.34 2.19 2k9pA20 LEU 41 H -0.02 0.20 -0.24 -0.55 8.37 7.76 2k9pA20 LEU 41 HA -0.02 0.03 0.33 -0.75 4.35 3.94 2k9pA20 LEU 41 HB2 0.02 0.16 0.16 -0.04 1.64 1.93 2k9pA20 LEU 41 HB3 0.00 0.01 0.01 -0.04 1.64 1.62 2k9pA20 LEU 41 HG -0.14 -0.02 0.05 -0.04 1.64 1.49 2k9pA20 LEU 41 HD13 -0.23 0.01 0.02 -0.04 0.93 0.69 2k9pA20 LEU 41 HD23 -0.06 0.00 0.00 -0.04 0.89 0.79 2k9pA20 GLN 42 H 0.04 0.37 -0.16 -0.55 8.47 8.17 2k9pA20 GLN 42 HA 0.03 0.05 0.47 -0.75 4.36 4.15 2k9pA20 GLN 42 HB2 0.04 0.07 0.18 -0.04 2.15 2.40 2k9pA20 GLN 42 HB3 0.03 0.02 0.01 -0.04 2.02 2.04 2k9pA20 GLN 42 HG2 0.09 0.06 -0.01 -0.04 2.40 2.50 2k9pA20 GLN 42 HG3 0.05 -0.03 -0.03 -0.04 2.39 2.34 2k9pA20 GLN 42 HE21 0.07 -0.03 -0.07 -0.04 6.97 6.90 2k9pA20 GLN 42 HE22 0.04 0.03 -0.02 -0.04 7.69 7.70 2k9pA20 GLY 43 H 0.02 0.59 0.01 -0.55 8.43 8.51 2k9pA20 GLY 43 HA2 0.01 0.02 0.33 -0.51 4.01 3.86 2k9pA20 GLY 43 HA3 0.01 0.07 0.31 -0.51 4.01 3.88 2k9pA20 LEU 44 H 0.00 0.53 -0.30 -0.55 8.37 8.06 2k9pA20 LEU 44 HA -0.00 -0.01 0.38 -0.75 4.35 3.97 2k9pA20 LEU 44 HB2 -0.00 0.15 0.22 -0.04 1.64 1.97 2k9pA20 LEU 44 HB3 -0.00 -0.03 0.04 -0.04 1.64 1.61 2k9pA20 LEU 44 HG -0.01 0.00 0.00 -0.04 1.64 1.60 2k9pA20 LEU 44 HD13 -0.02 -0.02 -0.15 -0.04 0.93 0.70 2k9pA20 LEU 44 HD23 -0.01 -0.02 -0.03 -0.04 0.89 0.79 2k9pA20 VAL 45 H 0.01 0.66 0.12 -0.55 8.24 8.47 2k9pA20 VAL 45 HA 0.01 -0.09 0.58 -0.75 4.13 3.87 2k9pA20 VAL 45 HB 0.01 -0.01 0.17 -0.04 2.12 2.24 2k9pA20 VAL 45 HG13 0.02 0.05 0.07 -0.04 0.97 1.07 2k9pA20 VAL 45 HG23 0.01 -0.01 0.08 -0.04 0.95 0.98 2k9pA20 ASN 46 H 0.01 0.44 -0.35 -0.55 8.53 8.08 2k9pA20 ASN 46 HA 0.01 0.02 0.42 -0.75 4.76 4.45 2k9pA20 ASN 46 HB2 0.01 0.10 0.03 -0.04 2.88 2.98 2k9pA20 ASN 46 HB3 0.01 0.07 0.13 -0.04 2.79 2.95 2k9pA20 ASN 46 HD21 0.01 0.00 0.05 -0.04 7.03 7.05 2k9pA20 ASN 46 HD22 0.01 -0.03 -0.01 -0.04 7.74 7.67 2k9pA20 SER 47 H 0.00 0.52 -0.02 -0.55 8.46 8.42 2k9pA20 SER 47 HA 0.00 0.03 0.43 -0.75 4.49 4.20 2k9pA20 SER 47 HB2 -0.00 -0.01 0.04 -0.04 3.95 3.94 2k9pA20 SER 47 HB3 -0.00 -0.04 0.21 -0.04 3.93 4.05 2k9pA20 THR 48 H 0.00 0.35 0.16 -0.55 8.28 8.24 2k9pA20 THR 48 HA -0.01 0.16 0.83 -0.75 4.39 4.61 2k9pA20 THR 48 HB -0.00 -0.02 0.27 -0.04 4.32 4.53 2k9pA20 THR 48 HG23 -0.01 -0.00 -0.03 -0.04 1.22 1.13 2k9pA20 VAL 49 H 0.00 0.65 0.23 -0.55 8.24 8.57 2k9pA20 VAL 49 HA 0.01 0.11 0.44 -0.75 4.13 3.94 2k9pA20 VAL 49 HB 0.00 0.00 0.01 -0.04 2.12 2.10 2k9pA20 VAL 49 HG13 0.01 0.01 -0.00 -0.04 0.97 0.94 2k9pA20 VAL 49 HG23 0.01 0.01 0.02 -0.04 0.95 0.95 2k9pA20 THR 50 H 0.01 0.17 -0.08 -0.55 8.28 7.84 2k9pA20 THR 50 HA 0.02 0.08 0.34 -0.75 4.39 4.07 2k9pA20 THR 50 HB 0.01 0.12 0.10 -0.04 4.32 4.51 2k9pA20 THR 50 HG23 0.01 -0.00 -0.10 -0.04 1.22 1.09 2k9pA20 GLN 51 H 0.01 0.11 -0.49 -0.55 8.47 7.56 2k9pA20 GLN 51 HA 0.04 0.03 0.27 -0.75 4.36 3.94 2k9pA20 GLN 51 HB2 0.00 0.01 -0.08 -0.04 2.15 2.03 2k9pA20 GLN 51 HB3 -0.01 0.17 -0.01 -0.04 2.02 2.12 2k9pA20 GLN 51 HG2 0.02 -0.05 0.04 -0.04 2.40 2.38 2k9pA20 GLN 51 HG3 -0.02 0.06 -0.00 -0.04 2.39 2.39 2k9pA20 GLN 51 HE21 -0.10 0.07 -0.05 -0.04 6.97 6.85 2k9pA20 GLN 51 HE22 -0.30 -0.02 -0.07 -0.04 7.69 7.26 2k9pA20 ALA 52 H 0.03 0.32 -0.43 -0.55 8.40 7.77 2k9pA20 ALA 52 HA 0.10 0.02 0.34 -0.75 4.34 4.04 2k9pA20 ALA 52 HB3 0.05 0.04 0.12 -0.04 1.41 1.58 2k9pA20 ILE 53 H 0.05 0.32 -0.10 -0.55 8.25 7.97 2k9pA20 ILE 53 HA 0.05 0.03 0.40 -0.75 4.18 3.90 2k9pA20 ILE 53 HB 0.03 0.09 0.14 -0.04 1.89 2.11 2k9pA20 ILE 53 HG12 0.02 -0.00 0.04 -0.04 1.49 1.50 2k9pA20 ILE 53 HG13 0.03 -0.03 0.05 -0.04 1.21 1.22 2k9pA20 ILE 53 HG23 0.02 -0.01 -0.04 -0.04 0.93 0.86 2k9pA20 ILE 53 HD13 0.02 0.02 0.06 -0.04 0.88 0.95 2k9pA20 LEU 54 H 0.06 0.37 -0.15 -0.55 8.37 8.10 2k9pA20 LEU 54 HA 0.04 -0.00 0.36 -0.75 4.35 4.00 2k9pA20 LEU 54 HB2 0.09 0.10 0.14 -0.04 1.64 1.93 2k9pA20 LEU 54 HB3 0.06 -0.03 0.03 -0.04 1.64 1.66 2k9pA20 LEU 54 HG 0.04 0.16 0.09 -0.04 1.64 1.89 2k9pA20 LEU 54 HD13 0.04 -0.02 -0.10 -0.04 0.93 0.81 2k9pA20 LEU 54 HD23 0.03 -0.01 0.01 -0.04 0.89 0.87 2k9pA20 PHE 55 H 0.21 0.68 -0.05 -0.55 8.34 8.62 2k9pA20 PHE 55 HA 0.02 -0.03 0.38 -0.75 4.62 4.23 2k9pA20 PHE 55 HB2 0.02 0.10 0.13 -0.04 3.15 3.36 2k9pA20 PHE 55 HB3 0.03 0.07 0.15 -0.04 3.06 3.27 2k9pA20 PHE 55 HD2 0.03 0.01 -0.03 -0.04 7.28 7.25 2k9pA20 PHE 55 HE2 0.01 -0.00 -0.02 -0.04 7.38 7.32 2k9pA20 PHE 55 HZ -0.00 -0.00 -0.02 -0.04 7.32 7.25 2k9pA20 GLY 56 H 0.15 0.68 -0.06 -0.55 8.43 8.66 2k9pA20 GLY 56 HA2 0.00 -0.03 0.39 -0.51 4.01 3.87 2k9pA20 GLY 56 HA3 0.05 0.08 0.33 -0.51 4.01 3.96 2k9pA20 VAL 57 H 0.01 0.59 -0.15 -0.55 8.24 8.13 2k9pA20 VAL 57 HA -0.02 -0.00 0.44 -0.75 4.13 3.79 2k9pA20 VAL 57 HB 0.00 0.12 0.24 -0.04 2.12 2.44 2k9pA20 VAL 57 HG13 -0.01 -0.02 -0.07 -0.04 0.97 0.83 2k9pA20 VAL 57 HG23 0.00 -0.02 0.02 -0.04 0.95 0.91 2k9pA20 ARG 58 H -0.03 0.62 0.11 -0.55 8.46 8.61 2k9pA20 ARG 58 HA -0.04 -0.02 0.43 -0.75 4.34 3.96 2k9pA20 ARG 58 HB2 -0.04 -0.04 0.07 -0.04 1.90 1.84 2k9pA20 ARG 58 HB3 -0.02 -0.00 0.13 -0.04 1.80 1.87 2k9pA20 ARG 58 HG2 -0.07 0.24 0.20 -0.04 1.67 2.00 2k9pA20 ARG 58 HG3 -0.22 0.02 0.02 -0.04 1.67 1.45 2k9pA20 ARG 58 HD2 0.04 -0.03 -0.03 -0.04 3.22 3.16 2k9pA20 ARG 58 HD3 0.14 -0.04 -0.07 -0.04 3.22 3.21 2k9pA20 SER 59 H -0.21 0.61 -0.20 -0.55 8.46 8.12 2k9pA20 SER 59 HA -0.18 -0.03 0.41 -0.75 4.49 3.93 2k9pA20 SER 59 HB2 -0.63 0.02 0.09 -0.04 3.95 3.39 2k9pA20 SER 59 HB3 -0.20 0.10 0.16 -0.04 3.93 3.95 2k9pA20 GLY 60 H -0.07 0.69 -0.02 -0.55 8.43 8.48 2k9pA20 GLY 60 HA2 -0.04 -0.03 0.40 -0.51 4.01 3.83 2k9pA20 GLY 60 HA3 -0.04 0.10 0.39 -0.51 4.01 3.95 2k9pA20 ALA 61 H -0.04 0.61 -0.04 -0.55 8.40 8.39 2k9pA20 ALA 61 HA -0.02 -0.01 0.49 -0.75 4.34 4.05 2k9pA20 ALA 61 HB3 -0.02 0.02 0.11 -0.04 1.41 1.47 2k9pA20 ALA 62 H -0.04 0.68 -0.02 -0.55 8.40 8.48 2k9pA20 ALA 62 HA -0.01 -0.04 0.42 -0.75 4.34 3.95 2k9pA20 ALA 62 HB3 -0.04 0.02 0.13 -0.04 1.41 1.47 2k9pA20 ALA 63 H -0.02 0.71 -0.14 -0.55 8.40 8.40 2k9pA20 ALA 63 HA 0.01 -0.02 0.51 -0.75 4.34 4.08 2k9pA20 ALA 63 HB3 0.01 0.02 0.10 -0.04 1.41 1.49 2k9pA20 LEU 64 H -0.00 0.65 0.01 -0.55 8.37 8.48 2k9pA20 LEU 64 HA 0.02 -0.02 0.42 -0.75 4.35 4.01 2k9pA20 LEU 64 HB2 -0.01 0.02 0.16 -0.04 1.64 1.77 2k9pA20 LEU 64 HB3 -0.01 0.14 0.28 -0.04 1.64 2.01 2k9pA20 LEU 64 HG 0.00 -0.07 -0.04 -0.04 1.64 1.50 2k9pA20 LEU 64 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.88 2k9pA20 LEU 64 HD23 -0.00 -0.01 -0.08 -0.04 0.89 0.77 2k9pA20 THR 65 H 0.01 0.62 -0.03 -0.55 8.28 8.33 2k9pA20 THR 65 HA 0.02 -0.02 0.41 -0.75 4.39 4.05 2k9pA20 THR 65 HB 0.01 0.01 0.12 -0.04 4.32 4.41 2k9pA20 THR 65 HG23 0.01 0.05 0.09 -0.04 1.22 1.33 2k9pA20 LEU 66 H 0.03 0.50 -0.21 -0.55 8.37 8.14 2k9pA20 LEU 66 HA 0.07 -0.05 0.37 -0.75 4.35 3.99 2k9pA20 LEU 66 HB2 0.02 -0.08 0.11 -0.04 1.64 1.65 2k9pA20 LEU 66 HB3 0.02 0.32 0.26 -0.04 1.64 2.19 2k9pA20 LEU 66 HG 0.06 0.13 -0.04 -0.04 1.64 1.75 2k9pA20 LEU 66 HD13 -0.02 -0.04 -0.16 -0.04 0.93 0.67 2k9pA20 LEU 66 HD23 -0.02 -0.02 0.00 -0.04 0.89 0.81 2k9pA20 ILE 67 H 0.10 0.61 -0.16 -0.55 8.25 8.25 2k9pA20 ILE 67 HA 0.43 -0.00 0.45 -0.75 4.18 4.31 2k9pA20 ILE 67 HB 0.10 0.16 0.21 -0.04 1.89 2.32 2k9pA20 ILE 67 HG12 0.22 -0.07 0.01 -0.04 1.49 1.61 2k9pA20 ILE 67 HG13 0.12 0.08 0.04 -0.04 1.21 1.41 2k9pA20 ILE 67 HG23 0.17 -0.02 -0.03 -0.04 0.93 1.01 2k9pA20 ILE 67 HD13 0.06 -0.02 -0.11 -0.04 0.88 0.77 2k9pA20 VAL 68 H 0.07 0.54 -0.01 -0.55 8.24 8.29 2k9pA20 VAL 68 HA 0.00 0.00 0.39 -0.75 4.13 3.77 2k9pA20 VAL 68 HB 0.02 0.07 0.17 -0.04 2.12 2.34 2k9pA20 VAL 68 HG13 -0.00 -0.02 0.01 -0.04 0.97 0.91 2k9pA20 VAL 68 HG23 0.01 0.00 0.02 -0.04 0.95 0.94 2k9pA20 VAL 69 H 0.07 0.69 -0.01 -0.55 8.24 8.44 2k9pA20 VAL 69 HA 0.03 -0.01 0.46 -0.75 4.13 3.86 2k9pA20 VAL 69 HB 0.05 0.01 0.10 -0.04 2.12 2.22 2k9pA20 VAL 69 HG13 0.09 0.04 0.05 -0.04 0.97 1.11 2k9pA20 VAL 69 HG23 0.05 -0.02 -0.02 -0.04 0.95 0.92 2k9pA20 TRP 70 H 0.25 0.65 -0.13 -0.55 7.97 8.20 2k9pA20 TRP 70 HA 0.00 -0.12 0.43 -0.75 4.62 4.18 2k9pA20 TRP 70 HB2 0.00 -0.04 0.14 -0.04 3.23 3.29 2k9pA20 TRP 70 HB3 -0.00 0.13 0.24 -0.04 3.23 3.56 2k9pA20 TRP 70 HD1 0.00 -0.14 0.13 -0.04 7.22 7.17 2k9pA20 TRP 70 HE1 0.01 0.14 -0.06 -0.04 10.20 10.24 2k9pA20 TRP 70 HE3 -0.00 0.01 0.03 -0.04 7.59 7.60 2k9pA20 TRP 70 HZ2 0.01 -0.01 -0.04 -0.04 7.44 7.35 2k9pA20 TRP 70 HZ3 -0.00 -0.03 -0.01 -0.04 7.13 7.05 2k9pA20 TRP 70 HH2 0.00 -0.03 -0.04 -0.04 7.19 7.08 2k9pA20 ILE 71 H -0.08 0.64 -0.12 -0.55 8.25 8.14 2k9pA20 ILE 71 HA -0.61 0.03 0.49 -0.75 4.18 3.34 2k9pA20 ILE 71 HB -0.16 0.14 0.21 -0.04 1.89 2.05 2k9pA20 ILE 71 HG12 -0.24 -0.05 0.01 -0.04 1.49 1.18 2k9pA20 ILE 71 HG13 -0.51 -0.03 0.04 -0.04 1.21 0.68 2k9pA20 ILE 71 HG23 -0.15 -0.02 -0.07 -0.04 0.93 0.64 2k9pA20 ILE 71 HD13 -0.59 -0.04 -0.01 -0.04 0.88 0.20 2k9pA20 THR 72 H -0.08 0.56 0.07 -0.55 8.28 8.28 2k9pA20 THR 72 HA -0.07 0.04 0.42 -0.75 4.39 4.03 2k9pA20 THR 72 HB -0.04 -0.01 0.14 -0.04 4.32 4.37 2k9pA20 THR 72 HG23 -0.01 0.00 0.11 -0.04 1.22 1.29 2k9pA20 SER 73 H -0.01 0.61 0.01 -0.55 8.46 8.52 2k9pA20 SER 73 HA 0.00 0.04 0.46 -0.75 4.49 4.25 2k9pA20 SER 73 HB2 0.03 -0.04 0.14 -0.04 3.95 4.04 2k9pA20 SER 73 HB3 0.07 -0.02 0.01 -0.04 3.93 3.95 2k9pA20 ARG 74 H -0.08 0.19 -0.75 -0.55 8.46 7.27 2k9pA20 ARG 74 HA -0.17 0.18 0.34 -0.75 4.34 3.94 2k9pA20 ARG 74 HB2 -0.06 0.09 -0.09 -0.04 1.90 1.80 2k9pA20 ARG 74 HB3 -0.00 0.01 0.05 -0.04 1.80 1.82 2k9pA20 ARG 74 HG2 -0.02 -0.07 0.05 -0.04 1.67 1.59 2k9pA20 ARG 74 HG3 0.01 -0.06 0.10 -0.04 1.67 1.67 2k9pA20 ARG 74 HD2 -0.20 0.09 0.08 -0.04 3.22 3.14 2k9pA20 ARG 74 HD3 -0.11 0.02 0.06 -0.04 3.22 3.15 2k9pA20 SER 75 H 0.21 0.24 -0.13 -0.55 8.46 8.22 2k9pA20 SER 75 HA 0.15 -0.02 0.27 -0.75 4.49 4.14 2k9pA20 SER 75 HB2 0.24 0.04 0.05 -0.04 3.95 4.24 2k9pA20 SER 75 HB3 0.33 -0.01 0.11 -0.04 3.93 4.32 2k9pA20 ARG 76 H 0.11 0.15 0.32 -0.55 8.46 8.49 2k9pA20 ARG 76 HA 0.15 0.19 0.83 -0.75 4.34 4.76 2k9pA20 ARG 76 HB2 0.08 -0.04 0.12 -0.04 1.90 2.02 2k9pA20 ARG 76 HB3 0.12 0.12 0.05 -0.04 1.80 2.04 2k9pA20 ARG 76 HG2 0.06 -0.10 0.04 -0.04 1.67 1.62 2k9pA20 ARG 76 HG3 0.05 -0.04 0.00 -0.04 1.67 1.64 2k9pA20 ARG 76 HD2 0.06 0.05 0.10 -0.04 3.22 3.39 2k9pA20 ARG 76 HD3 0.07 0.09 0.18 -0.04 3.22 3.52 2k9pA20 LYS 77 H 0.06 0.02 0.14 -0.55 8.42 8.09 2k9pA20 LYS 77 HA 0.03 0.09 0.50 -0.75 4.32 4.18 2k9pA20 LYS 77 HB2 0.02 0.02 0.08 -0.04 1.87 1.95 2k9pA20 LYS 77 HB3 0.03 0.00 0.13 -0.04 1.79 1.92 2k9pA20 LYS 77 HG2 0.04 -0.11 0.00 -0.04 1.46 1.34 2k9pA20 LYS 77 HG3 0.02 0.03 -0.28 -0.04 1.46 1.18 2k9pA20 LYS 77 HD2 0.03 0.02 0.02 -0.04 1.69 1.71 2k9pA20 LYS 77 HD3 0.03 0.00 -0.02 -0.04 1.68 1.65 2k9pA20 LYS 77 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 2k9pA20 LYS 77 HE3 0.01 -0.01 -0.06 -0.04 2.99 2.90 2k9pA20 THR 78 H 0.02 -0.01 -0.41 -0.55 8.28 7.33 2k9pA20 THR 78 HA -0.02 0.09 0.47 -0.75 4.39 4.17 2k9pA20 THR 78 HB -0.13 0.01 -0.17 -0.04 4.32 3.99 2k9pA20 THR 78 HG23 -0.05 -0.00 -0.03 -0.04 1.22 1.10 2k9pA20 PRO 79 HA 0.01 0.13 0.41 -0.51 4.44 4.48 2k9pA20 PRO 79 HB2 0.06 -0.14 0.05 -0.04 2.28 2.21 2k9pA20 PRO 79 HB3 0.02 0.13 0.13 -0.04 2.02 2.25 2k9pA20 PRO 79 HG2 -0.00 -0.09 0.15 -0.04 2.03 2.04 2k9pA20 PRO 79 HG3 0.01 0.10 0.11 -0.04 2.03 2.20 2k9pA20 PRO 79 HD2 -0.04 0.07 0.20 -0.04 3.68 3.87 2k9pA20 PRO 79 HD3 -0.01 0.24 0.23 -0.04 3.65 4.07 2k9pA20 ILE 80 H 0.02 0.26 0.22 -0.55 8.25 8.20 2k9pA20 ILE 80 HA -0.05 0.11 0.39 -0.75 4.18 3.88 2k9pA20 ILE 80 HB 0.04 0.01 0.03 -0.04 1.89 1.93 2k9pA20 ILE 80 HG12 0.04 0.05 0.15 -0.04 1.49 1.70 2k9pA20 ILE 80 HG13 0.09 -0.15 0.08 -0.04 1.21 1.19 2k9pA20 ILE 80 HG23 0.05 0.05 0.09 -0.04 0.93 1.08 2k9pA20 ILE 80 HD13 0.05 0.02 0.02 -0.04 0.88 0.94 2k9pA20 PHE 81 H 0.16 0.11 -0.23 -0.55 8.34 7.83 2k9pA20 PHE 81 HA -0.03 0.08 0.33 -0.75 4.62 4.24 2k9pA20 PHE 81 HB2 -0.03 0.01 0.09 -0.04 3.15 3.18 2k9pA20 PHE 81 HB3 -0.04 0.02 0.03 -0.04 3.06 3.03 2k9pA20 PHE 81 HD2 -0.02 -0.00 -0.04 -0.04 7.28 7.17 2k9pA20 PHE 81 HE2 -0.02 0.02 -0.01 -0.04 7.38 7.33 2k9pA20 PHE 81 HZ -0.01 0.02 -0.01 -0.04 7.32 7.28 2k9pA20 ILE 82 H 0.03 0.27 -0.30 -0.55 8.25 7.69 2k9pA20 ILE 82 HA -0.12 0.05 0.44 -0.75 4.18 3.79 2k9pA20 ILE 82 HB -0.07 0.20 0.16 -0.04 1.89 2.14 2k9pA20 ILE 82 HG12 -0.02 0.03 0.04 -0.04 1.49 1.50 2k9pA20 ILE 82 HG13 -0.02 0.01 0.02 -0.04 1.21 1.18 2k9pA20 ILE 82 HG23 -0.12 -0.00 -0.12 -0.04 0.93 0.65 2k9pA20 ILE 82 HD13 0.10 -0.01 -0.02 -0.04 0.88 0.91 2k9pA20 ILE 83 H -0.20 0.41 -0.09 -0.55 8.25 7.82 2k9pA20 ILE 83 HA -0.38 0.01 0.26 -0.75 4.18 3.32 2k9pA20 ILE 83 HB -0.40 0.06 0.08 -0.04 1.89 1.58 2k9pA20 ILE 83 HG12 -0.33 0.11 -0.15 -0.04 1.49 1.08 2k9pA20 ILE 83 HG13 -0.72 0.11 -0.09 -0.04 1.21 0.47 2k9pA20 ILE 83 HG23 -1.62 0.00 -0.04 -0.04 0.93 -0.77 2k9pA20 ILE 83 HD13 -0.62 -0.02 -0.08 -0.04 0.88 0.12 2k9pA20 ASN 84 H -0.16 0.68 -0.14 -0.55 8.53 8.36 2k9pA20 ASN 84 HA -0.07 0.00 0.47 -0.75 4.76 4.41 2k9pA20 ASN 84 HB2 -0.05 0.04 0.08 -0.04 2.88 2.91 2k9pA20 ASN 84 HB3 -0.16 0.06 0.11 -0.04 2.79 2.76 2k9pA20 ASN 84 HD21 0.00 -0.00 0.05 -0.04 7.03 7.04 2k9pA20 ASN 84 HD22 0.00 -0.00 0.00 -0.04 7.74 7.70 2k9pA20 GLN 85 H -0.26 0.55 -0.10 -0.55 8.47 8.11 2k9pA20 GLN 85 HA -0.15 -0.04 0.43 -0.75 4.36 3.85 2k9pA20 GLN 85 HB2 -0.25 0.15 0.24 -0.04 2.15 2.25 2k9pA20 GLN 85 HB3 -0.19 -0.06 0.03 -0.04 2.02 1.76 2k9pA20 GLN 85 HG2 -0.78 0.10 0.12 -0.04 2.40 1.81 2k9pA20 GLN 85 HG3 -0.54 -0.05 0.02 -0.04 2.39 1.78 2k9pA20 GLN 85 HE21 -0.60 -0.00 0.00 -0.04 6.97 6.33 2k9pA20 GLN 85 HE22 -0.16 -0.01 -0.00 -0.04 7.69 7.48 2k9pA20 VAL 86 H -0.13 0.61 -0.20 -0.55 8.24 7.98 2k9pA20 VAL 86 HA 0.06 -0.01 0.36 -0.75 4.13 3.79 2k9pA20 VAL 86 HB -0.12 0.13 0.18 -0.04 2.12 2.26 2k9pA20 VAL 86 HG13 0.01 -0.02 -0.06 -0.04 0.97 0.85 2k9pA20 VAL 86 HG23 -0.11 -0.02 -0.05 -0.04 0.95 0.73 2k9pA20 SER 87 H -0.05 0.59 0.03 -0.55 8.46 8.49 2k9pA20 SER 87 HA 0.04 -0.00 0.39 -0.75 4.49 4.16 2k9pA20 SER 87 HB2 0.08 0.04 0.15 -0.04 3.95 4.18 2k9pA20 SER 87 HB3 0.03 0.04 0.17 -0.04 3.93 4.13 2k9pA20 LEU 88 H 0.00 0.67 -0.03 -0.55 8.37 8.47 2k9pA20 LEU 88 HA 0.02 -0.05 0.38 -0.75 4.35 3.96 2k9pA20 LEU 88 HB2 -0.01 0.14 0.14 -0.04 1.64 1.87 2k9pA20 LEU 88 HB3 0.02 -0.05 0.00 -0.04 1.64 1.57 2k9pA20 LEU 88 HG -0.01 0.04 0.07 -0.04 1.64 1.71 2k9pA20 LEU 88 HD13 -0.03 -0.02 -0.07 -0.04 0.93 0.77 2k9pA20 LEU 88 HD23 0.01 -0.02 0.02 -0.04 0.89 0.86 2k9pA20 PHE 89 H 0.15 0.73 -0.10 -0.55 8.34 8.56 2k9pA20 PHE 89 HA -0.01 -0.07 0.36 -0.75 4.62 4.15 2k9pA20 PHE 89 HB2 -0.04 0.01 0.15 -0.04 3.15 3.23 2k9pA20 PHE 89 HB3 -0.03 0.18 0.22 -0.04 3.06 3.39 2k9pA20 PHE 89 HD2 -0.01 0.00 0.01 -0.04 7.28 7.25 2k9pA20 PHE 89 HE2 0.01 -0.01 -0.03 -0.04 7.38 7.30 2k9pA20 PHE 89 HZ 0.04 -0.01 -0.03 -0.04 7.32 7.28 2k9pA20 LEU 90 H 0.00 0.56 -0.15 -0.55 8.37 8.24 2k9pA20 LEU 90 HA -0.31 -0.03 0.43 -0.75 4.35 3.69 2k9pA20 LEU 90 HB2 -0.02 0.19 0.22 -0.04 1.64 1.99 2k9pA20 LEU 90 HB3 -0.06 -0.07 0.05 -0.04 1.64 1.51 2k9pA20 LEU 90 HG 0.01 0.16 0.10 -0.04 1.64 1.87 2k9pA20 LEU 90 HD13 0.02 -0.03 -0.10 -0.04 0.93 0.79 2k9pA20 LEU 90 HD23 -0.06 -0.03 0.02 -0.04 0.89 0.78 2k9pA20 ILE 91 H -0.02 0.55 -0.01 -0.55 8.25 8.22 2k9pA20 ILE 91 HA 0.03 -0.01 0.51 -0.75 4.18 3.97 2k9pA20 ILE 91 HB 0.01 0.10 0.18 -0.04 1.89 2.14 2k9pA20 ILE 91 HG12 0.02 -0.03 0.02 -0.04 1.49 1.46 2k9pA20 ILE 91 HG13 0.02 -0.05 0.04 -0.04 1.21 1.18 2k9pA20 ILE 91 HG23 -0.00 -0.02 -0.06 -0.04 0.93 0.81 2k9pA20 ILE 91 HD13 0.02 0.00 -0.09 -0.04 0.88 0.77 2k9pA20 ILE 92 H -0.01 0.78 0.05 -0.55 8.25 8.52 2k9pA20 ILE 92 HA 0.00 -0.03 0.35 -0.75 4.18 3.75 2k9pA20 ILE 92 HB 0.06 0.10 0.12 -0.04 1.89 2.12 2k9pA20 ILE 92 HG12 0.03 -0.05 0.02 -0.04 1.49 1.44 2k9pA20 ILE 92 HG13 0.02 0.06 0.07 -0.04 1.21 1.33 2k9pA20 ILE 92 HG23 0.06 -0.02 -0.04 -0.04 0.93 0.89 2k9pA20 ILE 92 HD13 0.07 -0.03 -0.20 -0.04 0.88 0.68 2k9pA20 LEU 93 H -0.16 0.65 -0.19 -0.55 8.37 8.12 2k9pA20 LEU 93 HA -0.04 -0.03 0.50 -0.75 4.35 4.02 2k9pA20 LEU 93 HB2 -0.46 -0.04 0.12 -0.04 1.64 1.22 2k9pA20 LEU 93 HB3 -0.37 0.22 0.25 -0.04 1.64 1.70 2k9pA20 LEU 93 HG -0.08 0.03 -0.15 -0.04 1.64 1.40 2k9pA20 LEU 93 HD13 -0.02 -0.03 -0.03 -0.04 0.93 0.81 2k9pA20 LEU 93 HD23 -0.23 -0.01 0.01 -0.04 0.89 0.62 2k9pA20 HIS 94 H 0.02 0.62 0.04 -0.55 8.41 8.55 2k9pA20 HIS 94 HA -0.01 -0.04 0.39 -0.75 4.63 4.22 2k9pA20 HIS 94 HB2 -0.06 0.01 0.16 -0.04 3.26 3.34 2k9pA20 HIS 94 HB3 -0.05 0.10 0.25 -0.04 3.20 3.45 2k9pA20 HIS 94 HD2 0.04 -0.06 0.07 -0.04 6.97 6.98 2k9pA20 HIS 94 HE1 -0.17 -0.01 -0.02 -0.04 7.75 7.51 2k9pA20 SER 95 H -0.04 0.79 -0.06 -0.55 8.46 8.60 2k9pA20 SER 95 HA -0.15 -0.03 0.39 -0.75 4.49 3.94 2k9pA20 SER 95 HB2 -0.02 0.13 0.14 -0.04 3.95 4.16 2k9pA20 SER 95 HB3 -0.02 -0.04 -0.02 -0.04 3.93 3.81 2k9pA20 ALA 96 H 0.04 0.65 -0.03 -0.55 8.40 8.51 2k9pA20 ALA 96 HA 0.16 -0.01 0.50 -0.75 4.34 4.24 2k9pA20 ALA 96 HB3 0.09 0.01 0.16 -0.04 1.41 1.62 2k9pA20 LEU 97 H 0.09 0.77 0.05 -0.55 8.37 8.74 2k9pA20 LEU 97 HA 0.09 -0.04 0.39 -0.75 4.35 4.04 2k9pA20 LEU 97 HB2 0.07 -0.07 0.09 -0.04 1.64 1.69 2k9pA20 LEU 97 HB3 0.09 0.22 0.12 -0.04 1.64 2.03 2k9pA20 LEU 97 HG 0.25 0.12 -0.05 -0.04 1.64 1.92 2k9pA20 LEU 97 HD13 0.07 -0.03 -0.10 -0.04 0.93 0.83 2k9pA20 LEU 97 HD23 0.10 -0.02 -0.02 -0.04 0.89 0.91 2k9pA20 TYR 98 H 0.22 0.67 -0.20 -0.55 8.29 8.43 2k9pA20 TYR 98 HA 0.14 -0.04 0.39 -0.75 4.56 4.30 2k9pA20 TYR 98 HB2 -0.11 0.13 0.14 -0.04 3.06 3.18 2k9pA20 TYR 98 HB3 -0.02 0.12 0.17 -0.04 2.98 3.21 2k9pA20 TYR 98 HD2 0.10 0.01 -0.02 -0.04 7.15 7.20 2k9pA20 TYR 98 HE2 0.10 -0.01 -0.02 -0.04 6.85 6.89 2k9pA20 PHE 99 H 0.30 0.54 -0.04 -0.55 8.34 8.60 2k9pA20 PHE 99 HA 0.03 -0.03 0.40 -0.75 4.62 4.27 2k9pA20 PHE 99 HB2 0.06 0.01 0.17 -0.04 3.15 3.35 2k9pA20 PHE 99 HB3 0.04 0.20 0.24 -0.04 3.06 3.51 2k9pA20 PHE 99 HD2 0.03 -0.00 0.06 -0.04 7.28 7.32 2k9pA20 PHE 99 HE2 -0.01 -0.01 0.01 -0.04 7.38 7.34 2k9pA20 PHE 99 HZ -0.02 0.00 0.01 -0.04 7.32 7.27 2k9pA20 LYS 100 H 0.04 0.44 -0.31 -0.55 8.42 8.03 2k9pA20 LYS 100 HA -0.30 0.00 0.43 -0.75 4.32 3.70 2k9pA20 LYS 100 HB2 0.01 0.05 0.09 -0.04 1.87 1.98 2k9pA20 LYS 100 HB3 -0.06 -0.06 0.05 -0.04 1.79 1.68 2k9pA20 LYS 100 HG2 -0.01 -0.04 0.01 -0.04 1.46 1.38 2k9pA20 LYS 100 HG3 0.06 0.18 0.15 -0.04 1.46 1.80 2k9pA20 LYS 100 HD2 0.02 -0.04 -0.02 -0.04 1.69 1.61 2k9pA20 LYS 100 HD3 0.06 -0.03 -0.12 -0.04 1.68 1.54 2k9pA20 LYS 100 HE2 0.05 0.07 0.09 -0.04 2.99 3.16 2k9pA20 LYS 100 HE3 0.03 -0.02 0.00 -0.04 2.99 2.95 2k9pA20 TYR 101 H 0.08 0.58 0.08 -0.55 8.29 8.47 2k9pA20 TYR 101 HA -0.09 -0.01 0.40 -0.75 4.56 4.11 2k9pA20 TYR 101 HB2 -0.04 0.00 0.14 -0.04 3.06 3.12 2k9pA20 TYR 101 HB3 -0.17 0.08 0.17 -0.04 2.98 3.02 2k9pA20 TYR 101 HD2 -0.10 0.00 0.01 -0.04 7.15 7.01 2k9pA20 TYR 101 HE2 -0.03 -0.01 -0.01 -0.04 6.85 6.76 2k9pA20 LEU 102 H -0.16 0.57 -0.21 -0.55 8.37 8.02 2k9pA20 LEU 102 HA -0.30 0.01 0.49 -0.75 4.35 3.80 2k9pA20 LEU 102 HB2 -0.02 0.12 0.16 -0.04 1.64 1.85 2k9pA20 LEU 102 HB3 0.03 -0.06 0.02 -0.04 1.64 1.59 2k9pA20 LEU 102 HG -0.66 0.15 0.02 -0.04 1.64 1.11 2k9pA20 LEU 102 HD13 0.03 -0.02 -0.06 -0.04 0.93 0.84 2k9pA20 LEU 102 HD23 -0.26 -0.02 -0.01 -0.04 0.89 0.55 2k9pA20 LEU 103 H -0.19 0.71 0.09 -0.55 8.37 8.44 2k9pA20 LEU 103 HA 0.16 -0.04 0.45 -0.75 4.35 4.17 2k9pA20 LEU 103 HB2 -0.19 -0.04 0.14 -0.04 1.64 1.51 2k9pA20 LEU 103 HB3 -0.61 0.16 0.20 -0.04 1.64 1.35 2k9pA20 LEU 103 HG -0.23 0.15 0.01 -0.04 1.64 1.53 2k9pA20 LEU 103 HD13 -0.11 -0.02 -0.12 -0.04 0.93 0.64 2k9pA20 LEU 103 HD23 -0.57 -0.02 -0.05 -0.04 0.89 0.21 2k9pA20 SER 104 H -0.15 0.57 -0.38 -0.55 8.46 7.95 2k9pA20 SER 104 HA -0.08 -0.06 0.20 -0.75 4.49 3.80 2k9pA20 SER 104 HB2 -0.07 -0.11 0.04 -0.04 3.95 3.77 2k9pA20 SER 104 HB3 -0.09 0.12 0.09 -0.04 3.93 4.00 2k9pA20 ASN 105 H -0.21 0.33 -0.26 -0.55 8.53 7.84 2k9pA20 ASN 105 HA -0.13 0.05 0.55 -0.75 4.76 4.48 2k9pA20 ASN 105 HB2 -0.29 0.02 0.12 -0.04 2.88 2.70 2k9pA20 ASN 105 HB3 -0.33 0.03 0.06 -0.04 2.79 2.51 2k9pA20 ASN 105 HD21 -0.22 0.01 0.02 -0.04 7.03 6.80 2k9pA20 ASN 105 HD22 -0.13 -0.04 0.01 -0.04 7.74 7.53 2k9pA20 TYR 106 H -0.08 0.22 -0.10 -0.55 8.29 7.78 2k9pA20 TYR 106 HA -0.05 -0.03 0.40 -0.75 4.56 4.13 2k9pA20 TYR 106 HB2 -0.07 0.07 0.24 -0.04 3.06 3.26 2k9pA20 TYR 106 HB3 -0.03 -0.02 -0.00 -0.04 2.98 2.89 2k9pA20 TYR 106 HD2 -0.03 0.01 -0.07 -0.04 7.15 7.01 2k9pA20 TYR 106 HE2 -0.00 -0.03 -0.03 -0.04 6.85 6.75 2k9pA20 SER 107 H 0.07 0.55 -0.03 -0.55 8.46 8.51 2k9pA20 SER 107 HA 0.01 0.01 0.29 -0.75 4.49 4.04 2k9pA20 SER 107 HB2 0.03 0.18 0.28 -0.04 3.95 4.40 2k9pA20 SER 107 HB3 0.03 -0.09 -0.18 -0.04 3.93 3.65 2k9pA20 SER 108 H -0.01 0.14 0.09 -0.55 8.46 8.14 2k9pA20 SER 108 HA -0.03 0.08 0.58 -0.75 4.49 4.36 2k9pA20 SER 108 HB2 -0.02 0.08 0.07 -0.04 3.95 4.03 2k9pA20 SER 108 HB3 -0.01 -0.01 0.13 -0.04 3.93 3.99 2k9pA20 VAL 109 H -0.02 0.23 0.03 -0.55 8.24 7.92 2k9pA20 VAL 109 HA -0.01 0.10 0.74 -0.75 4.13 4.21 2k9pA20 VAL 109 HB -0.00 0.02 0.14 -0.04 2.12 2.24 2k9pA20 VAL 109 HG13 0.00 -0.01 -0.04 -0.04 0.97 0.88 2k9pA20 VAL 109 HG23 -0.00 0.07 -0.26 -0.04 0.95 0.72 2k9pA20 THR 110 H -0.01 0.18 -0.11 -0.55 8.28 7.80 2k9pA20 THR 110 HA -0.01 0.12 0.35 -0.75 4.39 4.11 2k9pA20 THR 110 HB -0.01 0.00 0.03 -0.04 4.32 4.30 2k9pA20 THR 110 HG23 -0.01 0.01 0.02 -0.04 1.22 1.20