============================================================================= 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. TYR 8 0.840 3.643 -10.833 -4.174 -99.200 -91.000 TYR 12 0.840 17.724 -2.371 -3.300 -99.200 -91.000 PHE 14 1.000 21.835 -3.811 -8.193 -99.200 -91.000 TYR 41 0.840 -6.561 4.201 -4.820 -99.200 -91.000 PHE 45 1.000 -0.442 9.435 -1.361 -99.200 -91.000 PHE 54 1.000 0.504 1.942 -6.976 -99.200 -91.000 HIS 59 0.900 -8.350 -3.946 -6.520 -99.200 -91.000 PHE 67 1.000 -5.554 -3.622 -2.172 -99.200 -91.000 PHE 71 1.000 3.988 -1.279 -2.769 -99.200 -91.000 PHE 73 1.000 9.615 3.758 -0.997 -99.200 -91.000 TYR 77 0.840 20.843 0.576 -0.867 -99.200 -91.000 TYR 90 0.840 -9.380 7.647 -1.438 -99.200 -91.000 PHE 92 1.000 -13.757 5.693 -7.586 -99.200 -91.000 PHE 95 1.000 -24.594 9.070 -5.346 -99.200 -91.000 HIS 98 0.900 -13.417 10.531 -2.164 -99.200 -91.000 PHE 104 1.000 -0.094 2.511 9.584 -99.200 -91.000 PHE 113 1.000 11.795 -2.914 1.602 -99.200 -91.000 HIS 115 0.900 19.252 -10.501 -0.767 -99.200 -91.000 TRP 120 1.040 0.874 -14.358 4.989 -99.200 -91.000 TRP6 120 1.020 1.832 -14.486 2.831 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k45A13 GLU 1 HA 0.06 0.01 0.21 -0.75 4.29 3.81 2k45A13 GLU 1 HB2 0.10 -0.70 0.19 -0.04 2.09 1.64 2k45A13 GLU 1 HB3 0.13 0.20 0.12 -0.04 1.99 2.40 2k45A13 GLU 1 HG2 0.03 -0.02 -0.10 -0.04 2.34 2.21 2k45A13 GLU 1 HG3 0.24 -0.00 -0.19 -0.04 2.34 2.34 2k45A13 LYS 2 H 0.05 0.06 0.02 -0.55 8.42 7.99 2k45A13 LYS 2 HA 0.01 0.09 0.71 -0.75 4.32 4.37 2k45A13 LYS 2 HB2 0.02 -0.04 0.07 -0.04 1.87 1.88 2k45A13 LYS 2 HB3 0.02 0.24 -0.25 -0.04 1.79 1.76 2k45A13 LYS 2 HG2 0.03 0.01 0.18 -0.04 1.46 1.64 2k45A13 LYS 2 HG3 0.02 0.00 -0.01 -0.04 1.46 1.44 2k45A13 LYS 2 HD2 0.03 0.08 -0.14 -0.04 1.69 1.61 2k45A13 LYS 2 HD3 0.04 -0.25 -0.21 -0.04 1.68 1.21 2k45A13 LYS 2 HE2 0.03 -0.01 0.01 -0.04 2.99 2.99 2k45A13 LYS 2 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.96 2k45A13 LEU 3 H 0.03 0.59 0.31 -0.55 8.37 8.74 2k45A13 LEU 3 HA 0.04 0.15 0.91 -0.75 4.35 4.70 2k45A13 LEU 3 HB2 0.05 0.26 -0.14 -0.04 1.64 1.77 2k45A13 LEU 3 HB3 0.05 -0.08 -0.04 -0.04 1.64 1.53 2k45A13 LEU 3 HG 0.06 0.04 -0.02 -0.04 1.64 1.69 2k45A13 LEU 3 HD13 0.09 -0.05 -0.70 -0.04 0.93 0.23 2k45A13 LEU 3 HD23 0.10 0.06 0.03 -0.04 0.89 1.04 2k45A13 GLY 4 H 0.01 -0.05 -0.12 -0.55 8.43 7.73 2k45A13 GLY 4 HA2 -0.00 -0.02 0.36 -0.51 4.01 3.84 2k45A13 GLY 4 HA3 -0.01 0.59 0.79 -0.51 4.01 4.86 2k45A13 LYS 5 H -0.04 0.31 0.26 -0.55 8.42 8.39 2k45A13 LYS 5 HA 0.02 -0.09 1.08 -0.75 4.32 4.58 2k45A13 LYS 5 HB2 -0.01 -0.00 -0.13 -0.04 1.87 1.68 2k45A13 LYS 5 HB3 0.06 0.07 -0.37 -0.04 1.79 1.51 2k45A13 LYS 5 HG2 0.03 0.03 -0.35 -0.04 1.46 1.14 2k45A13 LYS 5 HG3 0.01 -0.10 -0.41 -0.04 1.46 0.92 2k45A13 LYS 5 HD2 0.05 0.03 -0.11 -0.04 1.69 1.62 2k45A13 LYS 5 HD3 0.06 -0.02 -0.14 -0.04 1.68 1.54 2k45A13 LYS 5 HE2 0.18 -0.08 -0.45 -0.04 2.99 2.60 2k45A13 LYS 5 HE3 0.08 -0.02 -0.19 -0.04 2.99 2.82 2k45A13 LEU 6 H 0.06 1.06 0.38 -0.55 8.37 9.32 2k45A13 LEU 6 HA -0.07 0.65 1.39 -0.75 4.35 5.56 2k45A13 LEU 6 HB2 0.07 -0.06 -0.18 -0.04 1.64 1.44 2k45A13 LEU 6 HB3 0.10 -0.08 -0.10 -0.04 1.64 1.52 2k45A13 LEU 6 HG 0.20 -0.06 -0.15 -0.04 1.64 1.59 2k45A13 LEU 6 HD13 0.35 -0.02 -0.16 -0.04 0.93 1.05 2k45A13 LEU 6 HD23 0.12 0.09 -0.11 -0.04 0.89 0.95 2k45A13 GLN 7 H -0.07 0.46 0.32 -0.55 8.47 8.63 2k45A13 GLN 7 HA 0.36 0.04 0.76 -0.75 4.36 4.76 2k45A13 GLN 7 HB2 -0.84 0.04 0.01 -0.04 2.15 1.33 2k45A13 GLN 7 HB3 -0.45 0.00 0.03 -0.04 2.02 1.57 2k45A13 GLN 7 HG2 -0.25 -0.12 0.30 -0.04 2.40 2.29 2k45A13 GLN 7 HG3 -0.85 0.03 0.04 -0.04 2.39 1.57 2k45A13 GLN 7 HE21 -0.28 0.05 -0.05 -0.04 6.97 6.65 2k45A13 GLN 7 HE22 -0.37 -0.00 0.00 -0.04 7.69 7.27 2k45A13 TYR 8 H 0.42 0.43 0.41 -0.55 8.29 8.99 2k45A13 TYR 8 HA 0.30 0.11 -0.02 -0.75 4.56 4.20 2k45A13 TYR 8 HB2 0.15 -0.20 0.22 -0.04 3.06 3.19 2k45A13 TYR 8 HB3 0.16 0.05 0.04 -0.04 2.98 3.19 2k45A13 TYR 8 HD2 0.13 -0.04 -0.21 -0.04 7.15 6.99 2k45A13 TYR 8 HE2 0.07 0.00 -0.03 -0.04 6.85 6.85 2k45A13 SER 9 H -0.52 0.20 0.06 -0.55 8.46 7.66 2k45A13 SER 9 HA -0.09 0.29 1.06 -0.75 4.49 5.00 2k45A13 SER 9 HB2 -0.62 0.02 0.04 -0.04 3.95 3.34 2k45A13 SER 9 HB3 -0.21 0.03 -0.18 -0.04 3.93 3.53 2k45A13 LEU 10 H 0.01 0.93 0.29 -0.55 8.37 9.05 2k45A13 LEU 10 HA -0.00 0.04 0.36 -0.75 4.35 4.00 2k45A13 LEU 10 HB2 0.36 -0.04 0.13 -0.04 1.64 2.04 2k45A13 LEU 10 HB3 0.23 0.03 -0.06 -0.04 1.64 1.80 2k45A13 LEU 10 HG 0.30 0.02 -0.04 -0.04 1.64 1.88 2k45A13 LEU 10 HD13 0.27 -0.01 -0.11 -0.04 0.93 1.04 2k45A13 LEU 10 HD23 0.14 -0.04 -0.06 -0.04 0.89 0.89 2k45A13 ASP 11 H -0.02 0.41 0.17 -0.55 8.40 8.42 2k45A13 ASP 11 HA 0.14 0.30 0.98 -0.75 4.63 5.30 2k45A13 ASP 11 HB2 0.00 -0.04 -0.10 -0.04 2.71 2.53 2k45A13 ASP 11 HB3 -0.02 0.20 0.17 -0.04 2.70 3.01 2k45A13 TYR 12 H 0.14 0.28 0.14 -0.55 8.29 8.29 2k45A13 TYR 12 HA -0.07 0.13 0.97 -0.75 4.56 4.84 2k45A13 TYR 12 HB2 -0.07 -0.03 0.02 -0.04 3.06 2.94 2k45A13 TYR 12 HB3 0.07 0.10 -0.10 -0.04 2.98 3.01 2k45A13 TYR 12 HD2 -0.05 0.09 -0.14 -0.04 7.15 7.01 2k45A13 TYR 12 HE2 -0.16 -0.06 0.01 -0.04 6.85 6.60 2k45A13 ASP 13 H -0.17 0.56 0.27 -0.55 8.40 8.51 2k45A13 ASP 13 HA -0.39 0.20 1.02 -0.75 4.63 4.71 2k45A13 ASP 13 HB2 -0.18 0.07 0.05 -0.04 2.71 2.60 2k45A13 ASP 13 HB3 -0.19 0.01 0.12 -0.04 2.70 2.60 2k45A13 PHE 14 H -0.76 0.18 0.21 -0.55 8.34 7.42 2k45A13 PHE 14 HA -0.48 0.16 0.41 -0.75 4.62 3.96 2k45A13 PHE 14 HB2 -0.10 0.03 0.08 -0.04 3.15 3.12 2k45A13 PHE 14 HB3 -0.60 0.13 0.06 -0.04 3.06 2.60 2k45A13 PHE 14 HD2 -0.17 0.06 -0.03 -0.04 7.28 7.10 2k45A13 PHE 14 HE2 -0.06 0.03 0.04 -0.04 7.38 7.35 2k45A13 PHE 14 HZ -0.04 0.02 0.03 -0.04 7.32 7.29 2k45A13 GLN 15 H -0.85 0.07 0.06 -0.55 8.47 7.19 2k45A13 GLN 15 HA 0.00 0.31 0.96 -0.75 4.36 4.88 2k45A13 GLN 15 HB2 -0.05 0.07 0.17 -0.04 2.15 2.30 2k45A13 GLN 15 HB3 -0.29 -0.02 0.08 -0.04 2.02 1.75 2k45A13 GLN 15 HG2 -0.16 0.06 -0.10 -0.04 2.40 2.16 2k45A13 GLN 15 HG3 -0.18 0.04 0.02 -0.04 2.39 2.23 2k45A13 GLN 15 HE21 -0.56 0.00 0.03 -0.04 6.97 6.40 2k45A13 GLN 15 HE22 -0.58 0.05 0.03 -0.04 7.69 7.16 2k45A13 ASN 16 H -0.20 -0.02 -0.32 -0.55 8.53 7.45 2k45A13 ASN 16 HA -0.04 0.25 0.28 -0.75 4.76 4.50 2k45A13 ASN 16 HB2 -0.05 0.05 0.03 -0.04 2.88 2.87 2k45A13 ASN 16 HB3 -0.08 0.04 0.07 -0.04 2.79 2.79 2k45A13 ASN 16 HD21 -0.09 0.05 -0.06 -0.04 7.03 6.89 2k45A13 ASN 16 HD22 -0.12 -0.03 -0.06 -0.04 7.74 7.49 2k45A13 ASN 17 H -0.06 -0.19 -0.40 -0.55 8.53 7.33 2k45A13 ASN 17 HA 0.20 0.03 0.47 -0.75 4.76 4.70 2k45A13 ASN 17 HB2 0.12 0.03 -0.19 -0.04 2.88 2.79 2k45A13 ASN 17 HB3 0.14 0.03 0.20 -0.04 2.79 3.11 2k45A13 ASN 17 HD21 0.37 -0.11 0.09 -0.04 7.03 7.34 2k45A13 ASN 17 HD22 0.20 0.07 0.05 -0.04 7.74 8.02 2k45A13 GLN 18 H 0.03 0.49 0.15 -0.55 8.47 8.59 2k45A13 GLN 18 HA 0.17 0.25 0.93 -0.75 4.36 4.95 2k45A13 GLN 18 HB2 0.04 0.07 -0.03 -0.04 2.15 2.19 2k45A13 GLN 18 HB3 0.02 0.11 -0.26 -0.04 2.02 1.85 2k45A13 GLN 18 HG2 -0.03 0.03 -0.19 -0.04 2.40 2.17 2k45A13 GLN 18 HG3 -0.04 -0.17 -0.23 -0.04 2.39 1.91 2k45A13 GLN 18 HE21 -0.08 -0.02 -0.15 -0.04 6.97 6.68 2k45A13 GLN 18 HE22 -0.10 -0.07 -0.06 -0.04 7.69 7.42 2k45A13 LEU 19 H 0.26 0.35 0.32 -0.55 8.37 8.75 2k45A13 LEU 19 HA -0.03 0.16 1.11 -0.75 4.35 4.84 2k45A13 LEU 19 HB2 -0.24 -0.07 0.12 -0.04 1.64 1.42 2k45A13 LEU 19 HB3 -0.66 0.06 0.08 -0.04 1.64 1.08 2k45A13 LEU 19 HG -0.05 0.07 0.09 -0.04 1.64 1.71 2k45A13 LEU 19 HD13 -1.44 -0.01 -0.03 -0.04 0.93 -0.59 2k45A13 LEU 19 HD23 -0.42 -0.01 -0.07 -0.04 0.89 0.36 2k45A13 LEU 20 H -0.10 1.17 0.29 -0.55 8.37 9.18 2k45A13 LEU 20 HA -0.19 0.16 0.86 -0.75 4.35 4.41 2k45A13 LEU 20 HB2 -0.08 -0.01 -0.32 -0.04 1.64 1.19 2k45A13 LEU 20 HB3 -0.08 -0.05 0.01 -0.04 1.64 1.48 2k45A13 LEU 20 HG -0.07 -0.01 -0.12 -0.04 1.64 1.40 2k45A13 LEU 20 HD13 -0.08 -0.00 -0.26 -0.04 0.93 0.55 2k45A13 LEU 20 HD23 -0.08 0.01 -0.11 -0.04 0.89 0.67 2k45A13 VAL 21 H -0.55 0.42 0.00 -0.55 8.24 7.56 2k45A13 VAL 21 HA -0.11 0.03 0.10 -0.75 4.13 3.40 2k45A13 VAL 21 HB -0.13 -0.17 0.10 -0.04 2.12 1.88 2k45A13 VAL 21 HG13 0.16 -0.02 -0.46 -0.04 0.97 0.60 2k45A13 VAL 21 HG23 -0.05 0.26 0.48 -0.04 0.95 1.60 2k45A13 GLY 22 H -0.01 0.19 -0.04 -0.55 8.43 8.02 2k45A13 GLY 22 HA2 0.02 0.50 0.75 -0.51 4.01 4.77 2k45A13 GLY 22 HA3 0.04 -0.01 -0.11 -0.51 4.01 3.42 2k45A13 ILE 23 H 0.25 0.31 -0.15 -0.55 8.25 8.11 2k45A13 ILE 23 HA 0.40 0.05 0.18 -0.75 4.18 4.06 2k45A13 ILE 23 HB 0.30 -0.05 -0.10 -0.04 1.89 2.00 2k45A13 ILE 23 HG12 0.22 -0.07 -0.53 -0.04 1.49 1.06 2k45A13 ILE 23 HG13 0.31 0.04 -0.23 -0.04 1.21 1.29 2k45A13 ILE 23 HG23 0.45 0.05 -0.10 -0.04 0.93 1.28 2k45A13 ILE 23 HD13 0.39 0.02 -0.07 -0.04 0.88 1.18 2k45A13 ILE 24 H 0.02 0.13 -0.02 -0.55 8.25 7.83 2k45A13 ILE 24 HA -0.24 0.25 0.66 -0.75 4.18 4.10 2k45A13 ILE 24 HB -0.14 0.24 0.35 -0.04 1.89 2.31 2k45A13 ILE 24 HG12 -0.94 -0.12 0.01 -0.04 1.49 0.41 2k45A13 ILE 24 HG13 -0.15 0.00 0.02 -0.04 1.21 1.04 2k45A13 ILE 24 HG23 -0.16 -0.00 -0.08 -0.04 0.93 0.64 2k45A13 ILE 24 HD13 -0.49 0.04 -0.10 -0.04 0.88 0.29 2k45A13 GLN 25 H -0.09 0.23 0.25 -0.55 8.47 8.31 2k45A13 GLN 25 HA -0.31 -0.11 1.03 -0.75 4.36 4.22 2k45A13 GLN 25 HB2 -0.18 -0.01 -0.30 -0.04 2.15 1.62 2k45A13 GLN 25 HB3 -0.21 -0.04 0.08 -0.04 2.02 1.81 2k45A13 GLN 25 HG2 -0.22 0.22 0.08 -0.04 2.40 2.44 2k45A13 GLN 25 HG3 -0.17 -0.05 -0.09 -0.04 2.39 2.04 2k45A13 GLN 25 HE21 -0.17 -0.21 -0.40 -0.04 6.97 6.15 2k45A13 GLN 25 HE22 -0.17 0.04 -0.22 -0.04 7.69 7.29 2k45A13 ALA 26 H -0.71 0.27 0.15 -0.55 8.40 7.56 2k45A13 ALA 26 HA -0.22 0.47 1.06 -0.75 4.34 4.89 2k45A13 ALA 26 HB3 -0.58 -0.02 -0.11 -0.04 1.41 0.66 2k45A13 ALA 27 H -0.12 0.29 0.24 -0.55 8.40 8.26 2k45A13 ALA 27 HA -0.13 0.15 1.11 -0.75 4.34 4.72 2k45A13 ALA 27 HB3 -0.11 -0.02 0.01 -0.04 1.41 1.25 2k45A13 GLU 28 H -0.06 0.16 0.21 -0.55 8.60 8.36 2k45A13 GLU 28 HA -0.02 -0.09 0.25 -0.75 4.29 3.67 2k45A13 GLU 28 HB2 -0.02 0.19 0.04 -0.04 2.09 2.25 2k45A13 GLU 28 HB3 -0.01 -0.01 0.20 -0.04 1.99 2.12 2k45A13 GLU 28 HG2 -0.02 -0.01 -0.00 -0.04 2.34 2.26 2k45A13 GLU 28 HG3 -0.04 -0.10 -0.17 -0.04 2.34 1.99 2k45A13 LEU 29 H -0.01 0.64 0.20 -0.55 8.37 8.65 2k45A13 LEU 29 HA 0.03 0.39 0.78 -0.75 4.35 4.80 2k45A13 LEU 29 HB2 0.07 -0.07 -0.03 -0.04 1.64 1.57 2k45A13 LEU 29 HB3 0.08 -0.03 0.01 -0.04 1.64 1.66 2k45A13 LEU 29 HG -0.04 0.06 -0.22 -0.04 1.64 1.40 2k45A13 LEU 29 HD13 0.12 -0.04 -0.16 -0.04 0.93 0.81 2k45A13 LEU 29 HD23 -0.02 -0.07 -0.61 -0.04 0.89 0.15 2k45A13 PRO 30 HA 0.03 -0.00 0.20 -0.51 4.44 4.15 2k45A13 PRO 30 HB2 0.05 -0.02 -0.05 -0.04 2.28 2.21 2k45A13 PRO 30 HB3 0.03 0.03 0.04 -0.04 2.02 2.09 2k45A13 PRO 30 HG2 0.05 0.01 0.04 -0.04 2.03 2.08 2k45A13 PRO 30 HG3 0.04 0.10 0.12 -0.04 2.03 2.24 2k45A13 PRO 30 HD2 0.06 -0.01 0.15 -0.04 3.68 3.85 2k45A13 PRO 30 HD3 0.04 0.34 0.38 -0.04 3.65 4.36 2k45A13 ALA 31 H 0.02 0.11 0.05 -0.55 8.40 8.04 2k45A13 ALA 31 HA 0.03 -0.02 -0.02 -0.75 4.34 3.57 2k45A13 ALA 31 HB3 0.02 0.04 -0.20 -0.04 1.41 1.23 2k45A13 LEU 32 H 0.03 0.07 0.19 -0.55 8.37 8.11 2k45A13 LEU 32 HA 0.01 0.22 0.82 -0.75 4.35 4.64 2k45A13 LEU 32 HB2 0.01 -0.07 0.08 -0.04 1.64 1.61 2k45A13 LEU 32 HB3 -0.02 -0.06 0.22 -0.04 1.64 1.75 2k45A13 LEU 32 HG 0.01 0.09 0.07 -0.04 1.64 1.77 2k45A13 LEU 32 HD13 0.01 -0.01 0.07 -0.04 0.93 0.96 2k45A13 LEU 32 HD23 0.03 0.11 -0.46 -0.04 0.89 0.53 2k45A13 ASP 33 H 0.01 0.28 0.01 -0.55 8.40 8.15 2k45A13 ASP 33 HA 0.00 0.25 0.95 -0.75 4.63 5.08 2k45A13 ASP 33 HB2 0.03 0.01 -0.32 -0.04 2.71 2.39 2k45A13 ASP 33 HB3 0.02 0.08 -0.23 -0.04 2.70 2.53 2k45A13 MET 34 H -0.01 0.24 0.09 -0.55 8.47 8.24 2k45A13 MET 34 HA -0.03 0.11 0.59 -0.75 4.52 4.43 2k45A13 MET 34 HB2 -0.07 0.01 0.13 -0.04 2.15 2.17 2k45A13 MET 34 HB3 -0.08 0.03 0.21 -0.04 2.03 2.14 2k45A13 MET 34 HG2 -0.16 0.02 0.07 -0.04 2.63 2.51 2k45A13 MET 34 HG3 -0.08 0.02 0.12 -0.04 2.56 2.58 2k45A13 MET 34 HE3 -0.07 0.01 -0.01 -0.04 2.10 1.98 2k45A13 GLY 35 H -0.01 0.38 -0.01 -0.55 8.43 8.25 2k45A13 GLY 35 HA2 -0.01 0.10 0.24 -0.51 4.01 3.82 2k45A13 GLY 35 HA3 -0.01 0.07 0.33 -0.51 4.01 3.90 2k45A13 GLY 36 H -0.00 0.08 0.23 -0.55 8.43 8.20 2k45A13 GLY 36 HA2 0.00 0.05 0.36 -0.51 4.01 3.91 2k45A13 GLY 36 HA3 0.00 0.08 0.47 -0.51 4.01 4.05 2k45A13 THR 37 H 0.01 0.08 -0.24 -0.55 8.28 7.59 2k45A13 THR 37 HA 0.02 0.18 0.52 -0.75 4.39 4.35 2k45A13 THR 37 HB 0.03 -0.10 -0.20 -0.04 4.32 4.01 2k45A13 THR 37 HG23 0.01 0.09 -0.24 -0.04 1.22 1.04 2k45A13 SER 38 H 0.04 0.23 -0.18 -0.55 8.46 8.00 2k45A13 SER 38 HA 0.05 0.03 0.80 -0.75 4.49 4.62 2k45A13 SER 38 HB2 0.08 -0.05 0.05 -0.04 3.95 3.99 2k45A13 SER 38 HB3 0.05 -0.02 0.05 -0.04 3.93 3.97 2k45A13 ASP 39 H 0.09 0.11 -0.04 -0.55 8.40 8.01 2k45A13 ASP 39 HA 0.15 0.59 0.92 -0.75 4.63 5.54 2k45A13 ASP 39 HB2 0.16 0.18 0.18 -0.04 2.71 3.19 2k45A13 ASP 39 HB3 0.15 -0.05 0.00 -0.04 2.70 2.76 2k45A13 PRO 40 HA 0.28 -0.02 0.14 -0.51 4.44 4.32 2k45A13 PRO 40 HB2 0.52 -0.02 -0.10 -0.04 2.28 2.64 2k45A13 PRO 40 HB3 0.33 -0.00 -0.07 -0.04 2.02 2.23 2k45A13 PRO 40 HG2 0.08 0.03 -0.10 -0.04 2.03 2.00 2k45A13 PRO 40 HG3 0.12 0.04 -0.04 -0.04 2.03 2.11 2k45A13 PRO 40 HD2 0.21 0.22 0.12 -0.04 3.68 4.19 2k45A13 PRO 40 HD3 0.13 0.14 -0.77 -0.04 3.65 3.11 2k45A13 TYR 41 H 0.34 0.21 0.13 -0.55 8.29 8.42 2k45A13 TYR 41 HA -0.08 0.11 0.67 -0.75 4.56 4.51 2k45A13 TYR 41 HB2 0.00 0.13 -0.10 -0.04 3.06 3.05 2k45A13 TYR 41 HB3 0.10 0.07 -0.06 -0.04 2.98 3.05 2k45A13 TYR 41 HD2 0.08 0.10 -0.16 -0.04 7.15 7.13 2k45A13 TYR 41 HE2 0.06 -0.02 -0.08 -0.04 6.85 6.77 2k45A13 VAL 42 H -0.65 0.16 0.09 -0.55 8.24 7.28 2k45A13 VAL 42 HA -0.12 0.20 0.78 -0.75 4.13 4.24 2k45A13 VAL 42 HB -0.17 0.00 -0.28 -0.04 2.12 1.63 2k45A13 VAL 42 HG13 -0.34 -0.01 -0.22 -0.04 0.97 0.36 2k45A13 VAL 42 HG23 -0.22 0.00 -0.04 -0.04 0.95 0.64 2k45A13 LYS 43 H 0.09 0.96 0.34 -0.55 8.42 9.25 2k45A13 LYS 43 HA 0.05 0.25 0.81 -0.75 4.32 4.69 2k45A13 LYS 43 HB2 0.25 -0.00 0.23 -0.04 1.87 2.30 2k45A13 LYS 43 HB3 0.75 0.03 -0.03 -0.04 1.79 2.50 2k45A13 LYS 43 HG2 0.41 0.06 0.03 -0.04 1.46 1.93 2k45A13 LYS 43 HG3 0.49 -0.01 0.01 -0.04 1.46 1.91 2k45A13 LYS 43 HD2 -0.14 -0.03 -0.05 -0.04 1.69 1.43 2k45A13 LYS 43 HD3 -0.19 0.01 -0.03 -0.04 1.68 1.43 2k45A13 LYS 43 HE2 -1.88 -0.02 -0.06 -0.04 2.99 0.99 2k45A13 LYS 43 HE3 -0.85 0.00 -0.04 -0.04 2.99 2.06 2k45A13 VAL 44 H -0.05 0.29 -0.00 -0.55 8.24 7.93 2k45A13 VAL 44 HA -0.00 0.08 0.98 -0.75 4.13 4.44 2k45A13 VAL 44 HB 0.03 -0.04 0.05 -0.04 2.12 2.13 2k45A13 VAL 44 HG13 -0.10 0.01 -0.22 -0.04 0.97 0.62 2k45A13 VAL 44 HG23 -0.30 -0.00 -0.22 -0.04 0.95 0.39 2k45A13 PHE 45 H 0.17 0.46 0.29 -0.55 8.34 8.70 2k45A13 PHE 45 HA 0.03 0.25 0.91 -0.75 4.62 5.05 2k45A13 PHE 45 HB2 0.02 0.08 -0.05 -0.04 3.15 3.16 2k45A13 PHE 45 HB3 0.01 -0.03 0.12 -0.04 3.06 3.13 2k45A13 PHE 45 HD2 0.00 -0.03 -0.29 -0.04 7.28 6.93 2k45A13 PHE 45 HE2 -0.01 -0.04 -0.00 -0.04 7.38 7.28 2k45A13 PHE 45 HZ -0.03 -0.01 0.02 -0.04 7.32 7.25 2k45A13 LEU 46 H 0.23 0.24 0.23 -0.55 8.37 8.53 2k45A13 LEU 46 HA 0.17 0.06 1.01 -0.75 4.35 4.83 2k45A13 LEU 46 HB2 0.05 -0.15 0.14 -0.04 1.64 1.65 2k45A13 LEU 46 HB3 0.09 0.09 0.07 -0.04 1.64 1.86 2k45A13 LEU 46 HG 0.31 0.06 -0.04 -0.04 1.64 1.93 2k45A13 LEU 46 HD13 0.04 0.10 -0.56 -0.04 0.93 0.48 2k45A13 LEU 46 HD23 -0.24 -0.06 -0.11 -0.04 0.89 0.45 2k45A13 LEU 47 H 0.10 0.29 0.14 -0.55 8.37 8.35 2k45A13 LEU 47 HA 0.04 0.20 0.83 -0.75 4.35 4.67 2k45A13 LEU 47 HB2 0.03 0.05 0.17 -0.04 1.64 1.85 2k45A13 LEU 47 HB3 0.06 -0.07 0.30 -0.04 1.64 1.89 2k45A13 LEU 47 HG 0.03 0.06 -0.46 -0.04 1.64 1.23 2k45A13 LEU 47 HD13 0.00 0.01 0.02 -0.04 0.93 0.93 2k45A13 LEU 47 HD23 0.03 -0.03 0.01 -0.04 0.89 0.87 2k45A13 PRO 48 HA 0.02 0.08 0.14 -0.51 4.44 4.17 2k45A13 PRO 48 HB2 0.02 0.04 0.03 -0.04 2.28 2.32 2k45A13 PRO 48 HB3 0.01 0.04 0.15 -0.04 2.02 2.18 2k45A13 PRO 48 HG2 0.01 0.04 0.02 -0.04 2.03 2.06 2k45A13 PRO 48 HG3 0.00 0.05 0.09 -0.04 2.03 2.14 2k45A13 PRO 48 HD2 0.01 0.07 0.15 -0.04 3.68 3.88 2k45A13 PRO 48 HD3 0.01 0.16 0.22 -0.04 3.65 4.00 2k45A13 ASP 49 H 0.04 0.95 -0.13 -0.55 8.40 8.71 2k45A13 ASP 49 HA 0.01 0.20 0.82 -0.75 4.63 4.91 2k45A13 ASP 49 HB2 0.03 0.06 0.11 -0.04 2.71 2.87 2k45A13 ASP 49 HB3 0.04 -0.15 0.15 -0.04 2.70 2.70 2k45A13 LYS 50 H 0.03 0.05 -0.07 -0.55 8.42 7.88 2k45A13 LYS 50 HA 0.04 -0.09 0.30 -0.75 4.32 3.83 2k45A13 LYS 50 HB2 0.06 -0.05 -0.66 -0.04 1.87 1.17 2k45A13 LYS 50 HB3 0.07 0.10 0.06 -0.04 1.79 1.98 2k45A13 LYS 50 HG2 0.17 0.29 0.16 -0.04 1.46 2.03 2k45A13 LYS 50 HG3 0.17 0.04 0.02 -0.04 1.46 1.66 2k45A13 LYS 50 HD2 0.09 -0.11 0.07 -0.04 1.69 1.71 2k45A13 LYS 50 HD3 0.62 0.01 0.17 -0.04 1.68 2.43 2k45A13 LYS 50 HE2 0.08 -0.03 0.01 -0.04 2.99 3.00 2k45A13 LYS 50 HE3 0.05 0.22 -0.19 -0.04 2.99 3.04 2k45A13 LYS 51 H -0.09 0.04 -0.17 -0.55 8.42 7.64 2k45A13 LYS 51 HA -0.06 0.22 0.73 -0.75 4.32 4.46 2k45A13 LYS 51 HB2 -0.14 -0.05 0.07 -0.04 1.87 1.71 2k45A13 LYS 51 HB3 -0.15 0.01 0.25 -0.04 1.79 1.86 2k45A13 LYS 51 HG2 -0.05 -0.02 0.07 -0.04 1.46 1.42 2k45A13 LYS 51 HG3 -0.04 0.03 -0.07 -0.04 1.46 1.33 2k45A13 LYS 51 HD2 -0.07 0.04 0.10 -0.04 1.69 1.71 2k45A13 LYS 51 HD3 -0.04 -0.05 0.02 -0.04 1.68 1.58 2k45A13 LYS 51 HE2 -0.09 0.08 0.12 -0.04 2.99 3.05 2k45A13 LYS 51 HE3 -0.04 -0.06 0.05 -0.04 2.99 2.90 2k45A13 LYS 52 H -0.08 0.21 -0.86 -0.55 8.42 7.14 2k45A13 LYS 52 HA -0.12 0.21 0.80 -0.75 4.32 4.46 2k45A13 LYS 52 HB2 -0.16 -0.20 -0.24 -0.04 1.87 1.24 2k45A13 LYS 52 HB3 -0.20 0.25 -0.04 -0.04 1.79 1.75 2k45A13 LYS 52 HG2 -0.06 0.04 -0.10 -0.04 1.46 1.30 2k45A13 LYS 52 HG3 -0.16 0.13 0.00 -0.04 1.46 1.40 2k45A13 LYS 52 HD2 -0.03 -0.02 -0.25 -0.04 1.69 1.35 2k45A13 LYS 52 HD3 0.02 0.11 -0.07 -0.04 1.68 1.69 2k45A13 LYS 52 HE2 -1.86 0.05 -0.22 -0.04 2.99 0.91 2k45A13 LYS 52 HE3 -0.80 -1.17 0.06 -0.04 2.99 1.04 2k45A13 LYS 53 H -0.10 0.16 -0.02 -0.55 8.42 7.91 2k45A13 LYS 53 HA -0.46 0.21 0.86 -0.75 4.32 4.17 2k45A13 LYS 53 HB2 -0.05 -0.01 0.14 -0.04 1.87 1.91 2k45A13 LYS 53 HB3 -0.05 -0.01 0.18 -0.04 1.79 1.86 2k45A13 LYS 53 HG2 -0.04 0.05 -0.04 -0.04 1.46 1.39 2k45A13 LYS 53 HG3 0.03 0.01 0.08 -0.04 1.46 1.54 2k45A13 LYS 53 HD2 0.04 -0.00 -0.01 -0.04 1.69 1.67 2k45A13 LYS 53 HD3 0.01 -0.01 0.01 -0.04 1.68 1.66 2k45A13 LYS 53 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 2k45A13 LYS 53 HE3 -0.02 -0.01 0.00 -0.04 2.99 2.92 2k45A13 PHE 54 H -0.37 0.38 -0.01 -0.55 8.34 7.79 2k45A13 PHE 54 HA -0.11 0.25 1.01 -0.75 4.62 5.02 2k45A13 PHE 54 HB2 -0.10 0.06 -0.03 -0.04 3.15 3.04 2k45A13 PHE 54 HB3 -0.21 -0.16 0.06 -0.04 3.06 2.72 2k45A13 PHE 54 HD2 -0.11 0.03 -0.08 -0.04 7.28 7.08 2k45A13 PHE 54 HE2 -0.04 0.02 -0.09 -0.04 7.38 7.23 2k45A13 PHE 54 HZ 0.04 -0.09 -0.37 -0.04 7.32 6.85 2k45A13 GLU 55 H -1.85 0.20 0.03 -0.55 8.60 6.44 2k45A13 GLU 55 HA -0.38 0.14 0.88 -0.75 4.29 4.18 2k45A13 GLU 55 HB2 -0.08 0.03 -0.30 -0.04 2.09 1.69 2k45A13 GLU 55 HB3 -0.25 -0.03 0.05 -0.04 1.99 1.72 2k45A13 GLU 55 HG2 -0.01 0.15 -0.19 -0.04 2.34 2.25 2k45A13 GLU 55 HG3 0.35 -0.01 -0.02 -0.04 2.34 2.63 2k45A13 THR 56 H -0.93 0.24 0.11 -0.55 8.28 7.15 2k45A13 THR 56 HA -0.22 0.03 0.55 -0.75 4.39 4.00 2k45A13 THR 56 HB -0.07 0.39 0.00 -0.04 4.32 4.59 2k45A13 THR 56 HG23 -0.14 -0.00 0.04 -0.04 1.22 1.08 2k45A13 LYS 57 H -0.04 0.11 0.15 -0.55 8.42 8.09 2k45A13 LYS 57 HA -0.12 0.06 0.72 -0.75 4.32 4.22 2k45A13 LYS 57 HB2 -0.05 -0.01 0.14 -0.04 1.87 1.91 2k45A13 LYS 57 HB3 -0.10 0.06 0.10 -0.04 1.79 1.81 2k45A13 LYS 57 HG2 -0.07 -0.01 -0.00 -0.04 1.46 1.34 2k45A13 LYS 57 HG3 -0.29 0.18 -0.28 -0.04 1.46 1.02 2k45A13 LYS 57 HD2 -0.13 -0.15 0.17 -0.04 1.69 1.54 2k45A13 LYS 57 HD3 -0.07 -0.02 0.07 -0.04 1.68 1.62 2k45A13 LYS 57 HE2 -0.10 0.19 0.10 -0.04 2.99 3.14 2k45A13 LYS 57 HE3 -0.07 -0.06 0.06 -0.04 2.99 2.88 2k45A13 VAL 58 H -0.19 0.09 0.10 -0.55 8.24 7.69 2k45A13 VAL 58 HA -0.09 0.18 0.56 -0.75 4.13 4.03 2k45A13 VAL 58 HB -0.36 0.03 0.06 -0.04 2.12 1.81 2k45A13 VAL 58 HG13 -0.22 -0.01 0.08 -0.04 0.97 0.77 2k45A13 VAL 58 HG23 -0.05 0.01 -0.13 -0.04 0.95 0.74 2k45A13 HIS 59 H 0.09 0.32 -0.08 -0.55 8.41 8.19 2k45A13 HIS 59 HA 0.07 0.14 0.78 -0.75 4.63 4.86 2k45A13 HIS 59 HB2 0.17 0.03 0.14 -0.04 3.26 3.57 2k45A13 HIS 59 HB3 0.09 -0.06 0.02 -0.04 3.20 3.20 2k45A13 HIS 59 HD2 0.09 -0.06 -0.03 -0.04 6.97 6.92 2k45A13 HIS 59 HE1 0.25 -0.22 0.07 -0.04 7.75 7.81 2k45A13 ARG 60 H 0.06 0.23 0.01 -0.55 8.46 8.20 2k45A13 ARG 60 HA 0.09 -0.06 0.16 -0.75 4.34 3.78 2k45A13 ARG 60 HB2 0.05 0.02 -0.03 -0.04 1.90 1.89 2k45A13 ARG 60 HB3 0.05 -0.01 0.00 -0.04 1.80 1.81 2k45A13 ARG 60 HG2 0.03 0.00 0.02 -0.04 1.67 1.67 2k45A13 ARG 60 HG3 0.03 0.02 0.11 -0.04 1.67 1.80 2k45A13 ARG 60 HD2 0.05 0.01 0.10 -0.04 3.22 3.33 2k45A13 ARG 60 HD3 0.03 0.01 -0.09 -0.04 3.22 3.13 2k45A13 LYS 61 H 0.08 0.14 0.11 -0.55 8.42 8.19 2k45A13 LYS 61 HA 0.04 -0.10 0.17 -0.75 4.32 3.68 2k45A13 LYS 61 HB2 0.03 0.18 -0.20 -0.04 1.87 1.84 2k45A13 LYS 61 HB3 0.02 -0.00 0.05 -0.04 1.79 1.82 2k45A13 LYS 61 HG2 0.04 -0.12 -0.29 -0.04 1.46 1.06 2k45A13 LYS 61 HG3 0.02 0.04 -0.13 -0.04 1.46 1.35 2k45A13 LYS 61 HD2 0.02 0.04 -0.14 -0.04 1.69 1.57 2k45A13 LYS 61 HD3 0.03 -0.03 -0.16 -0.04 1.68 1.48 2k45A13 LYS 61 HE2 0.03 0.04 -0.10 -0.04 2.99 2.91 2k45A13 LYS 61 HE3 0.03 -0.04 -0.17 -0.04 2.99 2.76 2k45A13 THR 62 H 0.06 0.85 0.25 -0.55 8.28 8.90 2k45A13 THR 62 HA 0.02 0.10 0.75 -0.75 4.39 4.50 2k45A13 THR 62 HB -0.01 -0.08 -0.20 -0.04 4.32 3.99 2k45A13 THR 62 HG23 0.03 0.09 -0.32 -0.04 1.22 0.98 2k45A13 LEU 63 H 0.01 0.25 0.16 -0.55 8.37 8.24 2k45A13 LEU 63 HA 0.02 0.29 0.83 -0.75 4.35 4.74 2k45A13 LEU 63 HB2 0.00 0.01 0.16 -0.04 1.64 1.77 2k45A13 LEU 63 HB3 -0.01 -0.08 0.03 -0.04 1.64 1.53 2k45A13 LEU 63 HG 0.01 0.37 -0.26 -0.04 1.64 1.72 2k45A13 LEU 63 HD13 0.02 -0.03 -0.15 -0.04 0.93 0.73 2k45A13 LEU 63 HD23 0.01 -0.01 -0.08 -0.04 0.89 0.77 2k45A13 ASN 64 H -0.02 0.01 -0.36 -0.55 8.53 7.60 2k45A13 ASN 64 HA -0.10 0.15 1.07 -0.75 4.76 5.12 2k45A13 ASN 64 HB2 -0.04 -0.08 -0.02 -0.04 2.88 2.70 2k45A13 ASN 64 HB3 -0.06 0.05 0.26 -0.04 2.79 3.00 2k45A13 ASN 64 HD21 -0.06 0.03 -0.00 -0.04 7.03 6.95 2k45A13 ASN 64 HD22 -0.04 0.01 -0.00 -0.04 7.74 7.66 2k45A13 PRO 65 HA -0.10 0.14 0.58 -0.51 4.44 4.55 2k45A13 PRO 65 HB2 -0.38 0.05 -0.08 -0.04 2.28 1.83 2k45A13 PRO 65 HB3 0.00 0.11 -0.03 -0.04 2.02 2.06 2k45A13 PRO 65 HG2 -0.59 -0.13 -0.17 -0.04 2.03 1.09 2k45A13 PRO 65 HG3 -0.02 0.07 -0.10 -0.04 2.03 1.95 2k45A13 PRO 65 HD2 -0.26 0.55 0.16 -0.04 3.68 4.08 2k45A13 PRO 65 HD3 -0.09 0.07 -0.62 -0.04 3.65 2.98 2k45A13 VAL 66 H -0.24 0.27 0.13 -0.55 8.24 7.84 2k45A13 VAL 66 HA -0.31 -0.09 1.08 -0.75 4.13 4.06 2k45A13 VAL 66 HB -0.12 0.13 0.06 -0.04 2.12 2.14 2k45A13 VAL 66 HG13 -0.12 -0.01 -0.14 -0.04 0.97 0.66 2k45A13 VAL 66 HG23 -0.04 0.01 0.01 -0.04 0.95 0.88 2k45A13 PHE 67 H -0.25 -0.04 0.18 -0.55 8.34 7.68 2k45A13 PHE 67 HA -0.29 0.16 0.48 -0.75 4.62 4.21 2k45A13 PHE 67 HB2 -0.01 -0.12 -0.22 -0.04 3.15 2.76 2k45A13 PHE 67 HB3 0.10 -0.02 -0.17 -0.04 3.06 2.93 2k45A13 PHE 67 HD2 -0.15 0.07 -0.21 -0.04 7.28 6.94 2k45A13 PHE 67 HE2 0.10 0.08 -0.35 -0.04 7.38 7.17 2k45A13 PHE 67 HZ 0.08 -0.00 -0.27 -0.04 7.32 7.09 2k45A13 ASN 68 H 0.08 0.34 -0.10 -0.55 8.53 8.30 2k45A13 ASN 68 HA -0.01 0.62 0.36 -0.75 4.76 4.98 2k45A13 ASN 68 HB2 0.01 -0.05 0.15 -0.04 2.88 2.95 2k45A13 ASN 68 HB3 -0.03 -0.02 0.07 -0.04 2.79 2.77 2k45A13 ASN 68 HD21 0.07 -0.08 0.18 -0.04 7.03 7.16 2k45A13 ASN 68 HD22 0.10 -0.03 0.03 -0.04 7.74 7.80 2k45A13 GLU 69 H 0.17 0.06 -0.40 -0.55 8.60 7.89 2k45A13 GLU 69 HA 0.19 0.21 0.91 -0.75 4.29 4.84 2k45A13 GLU 69 HB2 0.27 -0.13 -0.12 -0.04 2.09 2.07 2k45A13 GLU 69 HB3 0.52 0.02 -0.21 -0.04 1.99 2.29 2k45A13 GLU 69 HG2 0.27 0.48 -0.17 -0.04 2.34 2.88 2k45A13 GLU 69 HG3 0.14 -0.20 0.06 -0.04 2.34 2.30 2k45A13 GLN 70 H 0.14 0.26 0.12 -0.55 8.47 8.44 2k45A13 GLN 70 HA -0.09 0.03 0.43 -0.75 4.36 3.97 2k45A13 GLN 70 HB2 0.03 0.07 0.11 -0.04 2.15 2.32 2k45A13 GLN 70 HB3 0.04 0.04 0.11 -0.04 2.02 2.17 2k45A13 GLN 70 HG2 -0.06 -0.17 -0.10 -0.04 2.40 2.03 2k45A13 GLN 70 HG3 -0.03 0.06 -0.09 -0.04 2.39 2.29 2k45A13 GLN 70 HE21 -0.32 -0.22 -0.75 -0.04 6.97 5.64 2k45A13 GLN 70 HE22 -0.40 0.38 -0.82 -0.04 7.69 6.81 2k45A13 PHE 71 H -0.48 0.41 0.07 -0.55 8.34 7.78 2k45A13 PHE 71 HA -0.97 0.20 0.95 -0.75 4.62 4.05 2k45A13 PHE 71 HB2 -0.62 0.07 -0.06 -0.04 3.15 2.50 2k45A13 PHE 71 HB3 -1.50 -0.02 -0.05 -0.04 3.06 1.44 2k45A13 PHE 71 HD2 -0.14 0.05 -0.03 -0.04 7.28 7.12 2k45A13 PHE 71 HE2 -0.00 -0.07 -0.01 -0.04 7.38 7.26 2k45A13 PHE 71 HZ 0.04 -0.02 -0.02 -0.04 7.32 7.28 2k45A13 THR 72 H -0.11 0.23 -0.13 -0.55 8.28 7.73 2k45A13 THR 72 HA -0.08 0.11 0.72 -0.75 4.39 4.39 2k45A13 THR 72 HB -0.01 0.02 0.04 -0.04 4.32 4.33 2k45A13 THR 72 HG23 -0.03 0.00 -0.19 -0.04 1.22 0.96 2k45A13 PHE 73 H 0.07 0.65 0.24 -0.55 8.34 8.75 2k45A13 PHE 73 HA -0.00 0.15 0.80 -0.75 4.62 4.81 2k45A13 PHE 73 HB2 0.03 0.06 -0.09 -0.04 3.15 3.11 2k45A13 PHE 73 HB3 -0.10 -0.10 0.30 -0.04 3.06 3.12 2k45A13 PHE 73 HD2 0.00 -0.04 -0.06 -0.04 7.28 7.14 2k45A13 PHE 73 HE2 0.01 0.03 -0.08 -0.04 7.38 7.30 2k45A13 PHE 73 HZ 0.02 -0.02 -0.09 -0.04 7.32 7.19 2k45A13 LYS 74 H -0.49 0.23 -0.02 -0.55 8.42 7.59 2k45A13 LYS 74 HA -0.11 0.15 0.37 -0.75 4.32 3.97 2k45A13 LYS 74 HB2 -0.21 0.05 0.26 -0.04 1.87 1.93 2k45A13 LYS 74 HB3 -0.11 -0.01 0.13 -0.04 1.79 1.77 2k45A13 LYS 74 HG2 -0.12 -0.10 -0.14 -0.04 1.46 1.06 2k45A13 LYS 74 HG3 -0.11 0.28 0.14 -0.04 1.46 1.72 2k45A13 LYS 74 HD2 -0.04 -0.02 -0.05 -0.04 1.69 1.54 2k45A13 LYS 74 HD3 -0.05 -0.00 0.00 -0.04 1.68 1.59 2k45A13 LYS 74 HE2 -0.05 0.06 -0.10 -0.04 2.99 2.86 2k45A13 LYS 74 HE3 -0.04 -0.08 -0.27 -0.04 2.99 2.55 2k45A13 VAL 75 H -0.05 0.42 -0.15 -0.55 8.24 7.91 2k45A13 VAL 75 HA -0.01 0.15 0.28 -0.75 4.13 3.79 2k45A13 VAL 75 HB 0.58 -0.07 -0.01 -0.04 2.12 2.58 2k45A13 VAL 75 HG13 0.12 0.07 -0.22 -0.04 0.97 0.90 2k45A13 VAL 75 HG23 -0.22 -0.03 -0.15 -0.04 0.95 0.52 2k45A13 PRO 76 HA 0.27 0.21 0.59 -0.51 4.44 5.01 2k45A13 PRO 76 HB2 0.07 -0.15 0.07 -0.04 2.28 2.24 2k45A13 PRO 76 HB3 0.18 0.00 0.15 -0.04 2.02 2.31 2k45A13 PRO 76 HG2 0.06 0.01 0.08 -0.04 2.03 2.15 2k45A13 PRO 76 HG3 0.11 0.29 0.18 -0.04 2.03 2.57 2k45A13 PRO 76 HD2 0.05 0.03 0.17 -0.04 3.68 3.89 2k45A13 PRO 76 HD3 0.04 0.19 0.02 -0.04 3.65 3.85 2k45A13 TYR 77 H 0.61 0.20 0.15 -0.55 8.29 8.69 2k45A13 TYR 77 HA -0.01 0.14 0.22 -0.75 4.56 4.16 2k45A13 TYR 77 HB2 -0.20 0.04 0.04 -0.04 3.06 2.91 2k45A13 TYR 77 HB3 -0.37 0.08 0.09 -0.04 2.98 2.75 2k45A13 TYR 77 HD2 0.00 -0.03 0.03 -0.04 7.15 7.11 2k45A13 TYR 77 HE2 0.06 0.03 0.01 -0.04 6.85 6.91 2k45A13 SER 78 H -0.58 0.09 -0.12 -0.55 8.46 7.29 2k45A13 SER 78 HA -0.35 0.12 0.52 -0.75 4.49 4.03 2k45A13 SER 78 HB2 -0.47 0.01 0.09 -0.04 3.95 3.54 2k45A13 SER 78 HB3 -0.19 -0.02 0.02 -0.04 3.93 3.70 2k45A13 GLU 79 H -0.03 0.19 -0.46 -0.55 8.60 7.75 2k45A13 GLU 79 HA -0.01 0.11 0.53 -0.75 4.29 4.17 2k45A13 GLU 79 HB2 0.04 0.13 0.06 -0.04 2.09 2.28 2k45A13 GLU 79 HB3 0.03 -0.01 0.06 -0.04 1.99 2.02 2k45A13 GLU 79 HG2 -0.00 0.02 -0.03 -0.04 2.34 2.29 2k45A13 GLU 79 HG3 -0.01 -0.11 -0.07 -0.04 2.34 2.12 2k45A13 LEU 80 H 0.04 0.17 -0.31 -0.55 8.37 7.73 2k45A13 LEU 80 HA 0.14 -0.03 0.25 -0.75 4.35 3.96 2k45A13 LEU 80 HB2 0.14 -0.01 -0.07 -0.04 1.64 1.66 2k45A13 LEU 80 HB3 0.09 -0.04 0.19 -0.04 1.64 1.84 2k45A13 LEU 80 HG 0.08 -0.10 -0.21 -0.04 1.64 1.37 2k45A13 LEU 80 HD13 0.11 0.00 -0.00 -0.04 0.93 1.01 2k45A13 LEU 80 HD23 0.08 0.05 -0.07 -0.04 0.89 0.91 2k45A13 GLY 81 H 0.01 0.24 -0.47 -0.55 8.43 7.66 2k45A13 GLY 81 HA2 0.03 0.07 0.06 -0.51 4.01 3.65 2k45A13 GLY 81 HA3 0.00 0.04 0.19 -0.51 4.01 3.73 2k45A13 GLY 82 H 0.02 0.21 -0.35 -0.55 8.43 7.77 2k45A13 GLY 82 HA2 0.02 0.02 0.41 -0.51 4.01 3.95 2k45A13 GLY 82 HA3 0.02 -0.02 0.29 -0.51 4.01 3.80 2k45A13 LYS 83 H 0.07 0.32 -0.08 -0.55 8.42 8.17 2k45A13 LYS 83 HA 0.06 0.10 0.32 -0.75 4.32 4.05 2k45A13 LYS 83 HB2 0.14 0.01 0.07 -0.04 1.87 2.06 2k45A13 LYS 83 HB3 0.10 -0.07 0.10 -0.04 1.79 1.88 2k45A13 LYS 83 HG2 0.06 -0.07 0.05 -0.04 1.46 1.45 2k45A13 LYS 83 HG3 0.05 0.00 -0.08 -0.04 1.46 1.39 2k45A13 LYS 83 HD2 0.07 0.19 0.12 -0.04 1.69 2.02 2k45A13 LYS 83 HD3 0.08 -0.08 -0.03 -0.04 1.68 1.61 2k45A13 LYS 83 HE2 0.03 -0.05 0.02 -0.04 2.99 2.95 2k45A13 LYS 83 HE3 0.03 0.01 0.05 -0.04 2.99 3.03 2k45A13 THR 84 H 0.08 0.20 0.21 -0.55 8.28 8.21 2k45A13 THR 84 HA 0.09 -0.02 1.17 -0.75 4.39 4.88 2k45A13 THR 84 HB 0.06 0.01 0.12 -0.04 4.32 4.47 2k45A13 THR 84 HG23 0.04 0.01 0.12 -0.04 1.22 1.36 2k45A13 LEU 85 H 0.12 0.68 0.34 -0.55 8.37 8.97 2k45A13 LEU 85 HA 0.16 -0.12 0.87 -0.75 4.35 4.50 2k45A13 LEU 85 HB2 0.28 0.34 0.16 -0.04 1.64 2.37 2k45A13 LEU 85 HB3 0.42 -0.09 0.09 -0.04 1.64 2.02 2k45A13 LEU 85 HG 0.10 -0.13 0.22 -0.04 1.64 1.79 2k45A13 LEU 85 HD13 0.16 -0.01 -0.08 -0.04 0.93 0.96 2k45A13 LEU 85 HD23 -0.20 0.01 0.11 -0.04 0.89 0.76 2k45A13 VAL 86 H 0.15 0.35 0.12 -0.55 8.24 8.31 2k45A13 VAL 86 HA 0.21 -0.03 0.56 -0.75 4.13 4.12 2k45A13 VAL 86 HB 0.29 0.07 0.06 -0.04 2.12 2.49 2k45A13 VAL 86 HG13 0.05 0.01 -0.24 -0.04 0.97 0.74 2k45A13 VAL 86 HG23 0.04 -0.00 -0.21 -0.04 0.95 0.75 2k45A13 MET 87 H 0.18 -0.15 0.15 -0.55 8.47 8.10 2k45A13 MET 87 HA 0.11 0.29 1.08 -0.75 4.52 5.23 2k45A13 MET 87 HB2 -0.03 -0.14 -0.01 -0.04 2.15 1.93 2k45A13 MET 87 HB3 -0.11 0.01 -0.05 -0.04 2.03 1.83 2k45A13 MET 87 HG2 -0.27 -0.00 -0.09 -0.04 2.63 2.23 2k45A13 MET 87 HG3 -0.08 0.00 -0.27 -0.04 2.56 2.18 2k45A13 MET 87 HE3 -0.64 -0.02 -0.12 -0.04 2.10 1.28 2k45A13 ALA 88 H 0.10 0.36 0.09 -0.55 8.40 8.40 2k45A13 ALA 88 HA 0.17 0.26 0.85 -0.75 4.34 4.87 2k45A13 ALA 88 HB3 0.14 0.03 -0.10 -0.04 1.41 1.43 2k45A13 VAL 89 H 0.16 0.14 -0.55 -0.55 8.24 7.45 2k45A13 VAL 89 HA 0.17 0.25 0.83 -0.75 4.13 4.64 2k45A13 VAL 89 HB 0.19 0.47 0.16 -0.04 2.12 2.90 2k45A13 VAL 89 HG13 0.28 -0.05 -0.20 -0.04 0.97 0.96 2k45A13 VAL 89 HG23 0.29 -0.05 -0.11 -0.04 0.95 1.05 2k45A13 TYR 90 H 0.43 0.91 0.49 -0.55 8.29 9.57 2k45A13 TYR 90 HA 0.14 -0.01 0.91 -0.75 4.56 4.85 2k45A13 TYR 90 HB2 0.16 -0.01 -0.08 -0.04 3.06 3.09 2k45A13 TYR 90 HB3 0.42 0.03 0.07 -0.04 2.98 3.45 2k45A13 TYR 90 HD2 -0.14 -0.05 -0.18 -0.04 7.15 6.74 2k45A13 TYR 90 HE2 -0.24 0.05 -0.12 -0.04 6.85 6.50 2k45A13 ASP 91 H -0.18 0.31 0.10 -0.55 8.40 8.08 2k45A13 ASP 91 HA 0.03 0.16 0.52 -0.75 4.63 4.59 2k45A13 ASP 91 HB2 0.01 0.08 0.06 -0.04 2.71 2.82 2k45A13 ASP 91 HB3 -0.06 0.01 0.01 -0.04 2.70 2.62 2k45A13 PHE 92 H 0.08 0.50 0.17 -0.55 8.34 8.53 2k45A13 PHE 92 HA -0.26 0.11 0.85 -0.75 4.62 4.57 2k45A13 PHE 92 HB2 -0.18 0.09 0.11 -0.04 3.15 3.12 2k45A13 PHE 92 HB3 -0.06 -0.02 0.21 -0.04 3.06 3.15 2k45A13 PHE 92 HD2 -0.09 0.01 -0.02 -0.04 7.28 7.13 2k45A13 PHE 92 HE2 -0.01 0.03 -0.01 -0.04 7.38 7.35 2k45A13 PHE 92 HZ -0.00 0.04 -0.00 -0.04 7.32 7.31 2k45A13 ASP 93 H -0.29 0.27 0.09 -0.55 8.40 7.92 2k45A13 ASP 93 HA -0.07 0.26 0.17 -0.75 4.63 4.24 2k45A13 ASP 93 HB2 -0.15 0.01 -0.03 -0.04 2.71 2.49 2k45A13 ASP 93 HB3 -0.10 -0.11 -0.06 -0.04 2.70 2.39 2k45A13 ARG 94 H -0.74 0.01 -0.48 -0.55 8.46 6.70 2k45A13 ARG 94 HA -0.42 0.02 0.27 -0.75 4.34 3.46 2k45A13 ARG 94 HB2 0.02 0.07 -0.20 -0.04 1.90 1.75 2k45A13 ARG 94 HB3 0.08 0.00 -0.00 -0.04 1.80 1.84 2k45A13 ARG 94 HG2 0.38 -0.01 -0.05 -0.04 1.67 1.95 2k45A13 ARG 94 HG3 0.13 0.23 -0.22 -0.04 1.67 1.78 2k45A13 ARG 94 HD2 0.17 -0.03 -0.07 -0.04 3.22 3.24 2k45A13 ARG 94 HD3 0.08 -0.05 -0.12 -0.04 3.22 3.09 2k45A13 PHE 95 H -0.03 0.62 -0.26 -0.55 8.34 8.11 2k45A13 PHE 95 HA -0.11 0.16 0.89 -0.75 4.62 4.81 2k45A13 PHE 95 HB2 -0.06 0.01 -0.17 -0.04 3.15 2.89 2k45A13 PHE 95 HB3 -0.07 -0.08 0.13 -0.04 3.06 3.00 2k45A13 PHE 95 HD2 -0.04 0.01 -0.12 -0.04 7.28 7.09 2k45A13 PHE 95 HE2 -0.03 -0.01 -0.02 -0.04 7.38 7.28 2k45A13 PHE 95 HZ -0.02 -0.01 -0.01 -0.04 7.32 7.23 2k45A13 SER 96 H 0.11 0.16 0.17 -0.55 8.46 8.36 2k45A13 SER 96 HA -0.01 0.11 0.53 -0.75 4.49 4.37 2k45A13 SER 96 HB2 0.07 -0.02 0.09 -0.04 3.95 4.05 2k45A13 SER 96 HB3 -0.01 0.06 -0.01 -0.04 3.93 3.92 2k45A13 LYS 97 H -0.09 0.11 0.11 -0.55 8.42 7.99 2k45A13 LYS 97 HA -0.40 0.08 0.59 -0.75 4.32 3.83 2k45A13 LYS 97 HB2 -0.09 0.07 -0.04 -0.04 1.87 1.77 2k45A13 LYS 97 HB3 -0.13 0.02 0.08 -0.04 1.79 1.72 2k45A13 LYS 97 HG2 -0.05 -0.05 0.14 -0.04 1.46 1.45 2k45A13 LYS 97 HG3 -0.04 0.01 0.06 -0.04 1.46 1.45 2k45A13 LYS 97 HD2 -0.02 0.03 -0.03 -0.04 1.69 1.64 2k45A13 LYS 97 HD3 -0.04 0.01 0.02 -0.04 1.68 1.62 2k45A13 LYS 97 HE2 -0.01 0.00 0.00 -0.04 2.99 2.95 2k45A13 LYS 97 HE3 -0.01 0.01 0.00 -0.04 2.99 2.95 2k45A13 HIS 98 H -0.93 0.14 0.16 -0.55 8.41 7.23 2k45A13 HIS 98 HA -0.12 0.02 0.38 -0.75 4.63 4.15 2k45A13 HIS 98 HB2 -0.46 0.14 0.03 -0.04 3.26 2.93 2k45A13 HIS 98 HB3 -0.32 -0.29 0.20 -0.04 3.20 2.74 2k45A13 HIS 98 HD2 -0.27 -0.09 0.04 -0.04 6.97 6.61 2k45A13 HIS 98 HE1 0.05 0.01 0.02 -0.04 7.75 7.79 2k45A13 ASP 99 H 0.03 0.15 0.24 -0.55 8.40 8.27 2k45A13 ASP 99 HA 0.13 0.13 0.80 -0.75 4.63 4.93 2k45A13 ASP 99 HB2 0.04 0.03 0.06 -0.04 2.71 2.80 2k45A13 ASP 99 HB3 0.04 -0.04 0.07 -0.04 2.70 2.73 2k45A13 ILE 100 H 0.18 0.18 0.14 -0.55 8.25 8.21 2k45A13 ILE 100 HA 0.27 -0.10 0.83 -0.75 4.18 4.42 2k45A13 ILE 100 HB 0.12 0.04 0.11 -0.04 1.89 2.12 2k45A13 ILE 100 HG12 0.44 -0.04 -0.02 -0.04 1.49 1.83 2k45A13 ILE 100 HG13 0.21 0.02 0.08 -0.04 1.21 1.48 2k45A13 ILE 100 HG23 0.17 0.00 -0.30 -0.04 0.93 0.76 2k45A13 ILE 100 HD13 -0.06 0.01 -0.03 -0.04 0.88 0.76 2k45A13 ILE 101 H 0.15 0.19 0.27 -0.55 8.25 8.30 2k45A13 ILE 101 HA 0.09 0.11 0.58 -0.75 4.18 4.21 2k45A13 ILE 101 HB 0.09 -0.01 0.02 -0.04 1.89 1.94 2k45A13 ILE 101 HG12 0.10 -0.04 0.08 -0.04 1.49 1.59 2k45A13 ILE 101 HG13 0.14 0.17 0.14 -0.04 1.21 1.62 2k45A13 ILE 101 HG23 0.06 0.02 -0.09 -0.04 0.93 0.88 2k45A13 ILE 101 HD13 0.11 0.03 -0.13 -0.04 0.88 0.85 2k45A13 GLY 102 H 0.14 0.20 0.20 -0.55 8.43 8.41 2k45A13 GLY 102 HA2 0.16 0.05 0.11 -0.51 4.01 3.83 2k45A13 GLY 102 HA3 0.15 0.03 0.83 -0.51 4.01 4.51 2k45A13 GLU 103 H 0.23 0.71 0.45 -0.55 8.60 9.44 2k45A13 GLU 103 HA 0.05 -0.91 0.37 -0.75 4.29 3.05 2k45A13 GLU 103 HB2 0.10 0.05 0.24 -0.04 2.09 2.44 2k45A13 GLU 103 HB3 0.15 0.08 0.25 -0.04 1.99 2.43 2k45A13 GLU 103 HG2 0.08 -0.05 -0.43 -0.04 2.34 1.90 2k45A13 GLU 103 HG3 0.12 0.41 -1.24 -0.04 2.34 1.59 2k45A13 PHE 104 H -0.12 0.22 0.16 -0.55 8.34 8.06 2k45A13 PHE 104 HA 0.04 -0.13 0.25 -0.75 4.62 4.02 2k45A13 PHE 104 HB2 0.05 -0.12 0.16 -0.04 3.15 3.19 2k45A13 PHE 104 HB3 0.05 0.32 0.53 -0.04 3.06 3.92 2k45A13 PHE 104 HD2 0.04 0.06 -0.19 -0.04 7.28 7.15 2k45A13 PHE 104 HE2 0.03 0.06 -0.19 -0.04 7.38 7.24 2k45A13 PHE 104 HZ 0.03 0.05 -0.04 -0.04 7.32 7.31 2k45A13 LYS 105 H 0.07 0.09 0.06 -0.55 8.42 8.08 2k45A13 LYS 105 HA 0.12 0.12 0.04 -0.75 4.32 3.84 2k45A13 LYS 105 HB2 0.01 0.04 0.26 -0.04 1.87 2.13 2k45A13 LYS 105 HB3 -0.03 0.03 0.04 -0.04 1.79 1.79 2k45A13 LYS 105 HG2 0.09 0.02 -0.17 -0.04 1.46 1.36 2k45A13 LYS 105 HG3 0.07 -0.01 -0.00 -0.04 1.46 1.47 2k45A13 LYS 105 HD2 0.05 -0.01 0.15 -0.04 1.69 1.84 2k45A13 LYS 105 HD3 0.15 0.01 -0.03 -0.04 1.68 1.77 2k45A13 LYS 105 HE2 0.07 0.04 -0.13 -0.04 2.99 2.93 2k45A13 LYS 105 HE3 0.01 -0.10 -0.18 -0.04 2.99 2.68 2k45A13 VAL 106 H 0.13 0.81 0.07 -0.55 8.24 8.71 2k45A13 VAL 106 HA 0.10 0.05 -0.02 -0.75 4.13 3.51 2k45A13 VAL 106 HB -0.03 -0.04 0.24 -0.04 2.12 2.25 2k45A13 VAL 106 HG13 0.15 -0.02 -0.27 -0.04 0.97 0.80 2k45A13 VAL 106 HG23 0.17 0.13 -0.21 -0.04 0.95 1.00 2k45A13 PRO 107 HA 0.08 0.03 1.10 -0.51 4.44 5.14 2k45A13 PRO 107 HB2 0.05 -0.02 0.09 -0.04 2.28 2.37 2k45A13 PRO 107 HB3 0.08 0.09 0.14 -0.04 2.02 2.29 2k45A13 PRO 107 HG2 0.05 0.00 0.14 -0.04 2.03 2.18 2k45A13 PRO 107 HG3 0.09 0.10 0.09 -0.04 2.03 2.27 2k45A13 PRO 107 HD2 0.06 0.10 0.16 -0.04 3.68 3.96 2k45A13 PRO 107 HD3 0.11 0.13 0.16 -0.04 3.65 4.01 2k45A13 MET 108 H 0.07 0.37 0.41 -0.55 8.47 8.78 2k45A13 MET 108 HA 0.11 0.01 0.06 -0.75 4.52 3.94 2k45A13 MET 108 HB2 0.08 0.69 0.26 -0.04 2.15 3.13 2k45A13 MET 108 HB3 0.08 -0.16 -0.07 -0.04 2.03 1.84 2k45A13 MET 108 HG2 -0.06 -0.09 -0.01 -0.04 2.63 2.43 2k45A13 MET 108 HG3 0.08 -0.07 0.09 -0.04 2.56 2.62 2k45A13 MET 108 HE3 0.26 0.04 0.01 -0.04 2.10 2.38 2k45A13 ASN 109 H 0.05 0.02 -0.29 -0.55 8.53 7.76 2k45A13 ASN 109 HA 0.03 0.08 0.36 -0.75 4.76 4.47 2k45A13 ASN 109 HB2 0.02 -0.07 -0.10 -0.04 2.88 2.69 2k45A13 ASN 109 HB3 0.02 0.21 0.12 -0.04 2.79 3.10 2k45A13 ASN 109 HD21 0.04 0.60 -0.12 -0.04 7.03 7.51 2k45A13 ASN 109 HD22 0.05 -0.14 -0.32 -0.04 7.74 7.29 2k45A13 THR 110 H 0.03 0.22 -0.50 -0.55 8.28 7.48 2k45A13 THR 110 HA -0.00 0.14 0.62 -0.75 4.39 4.39 2k45A13 THR 110 HB -0.00 -0.04 0.03 -0.04 4.32 4.27 2k45A13 THR 110 HG23 0.02 -0.02 -0.06 -0.04 1.22 1.12 2k45A13 VAL 111 H 0.01 0.31 -0.14 -0.55 8.24 7.86 2k45A13 VAL 111 HA -0.14 0.08 0.73 -0.75 4.13 4.04 2k45A13 VAL 111 HB -0.00 -0.02 -0.05 -0.04 2.12 2.01 2k45A13 VAL 111 HG13 -0.72 -0.01 -0.25 -0.04 0.97 -0.05 2k45A13 VAL 111 HG23 -0.02 0.05 -0.10 -0.04 0.95 0.83 2k45A13 ASP 112 H -0.15 0.19 0.08 -0.55 8.40 7.97 2k45A13 ASP 112 HA -0.03 0.19 0.76 -0.75 4.63 4.79 2k45A13 ASP 112 HB2 -0.05 -0.02 -0.01 -0.04 2.71 2.59 2k45A13 ASP 112 HB3 -0.05 0.10 0.02 -0.04 2.70 2.73 2k45A13 PHE 113 H 0.07 0.27 -0.02 -0.55 8.34 8.11 2k45A13 PHE 113 HA -0.08 0.14 0.67 -0.75 4.62 4.60 2k45A13 PHE 113 HB2 -0.18 0.01 0.08 -0.04 3.15 3.02 2k45A13 PHE 113 HB3 -0.15 0.02 0.02 -0.04 3.06 2.91 2k45A13 PHE 113 HD2 -0.06 0.12 -0.19 -0.04 7.28 7.12 2k45A13 PHE 113 HE2 -0.07 -0.04 -0.17 -0.04 7.38 7.06 2k45A13 PHE 113 HZ -0.04 -0.02 -0.12 -0.04 7.32 7.10 2k45A13 GLY 114 H -0.08 0.28 -0.38 -0.55 8.43 7.70 2k45A13 GLY 114 HA2 -0.23 0.11 0.60 -0.51 4.01 3.98 2k45A13 GLY 114 HA3 -0.18 0.00 0.23 -0.51 4.01 3.56 2k45A13 HIS 115 H 0.04 0.04 -0.11 -0.55 8.41 7.84 2k45A13 HIS 115 HA 0.12 0.26 0.88 -0.75 4.63 5.13 2k45A13 HIS 115 HB2 -0.00 -0.02 0.19 -0.04 3.26 3.40 2k45A13 HIS 115 HB3 0.02 0.04 0.16 -0.04 3.20 3.37 2k45A13 HIS 115 HD2 0.03 0.01 0.02 -0.04 6.97 6.98 2k45A13 HIS 115 HE1 -0.01 0.01 -0.05 -0.04 7.75 7.65 2k45A13 VAL 116 H 0.15 0.16 0.13 -0.55 8.24 8.13 2k45A13 VAL 116 HA 0.10 0.46 1.10 -0.75 4.13 5.03 2k45A13 VAL 116 HB 0.03 -0.02 -0.14 -0.04 2.12 1.95 2k45A13 VAL 116 HG13 -0.01 -0.02 0.04 -0.04 0.97 0.94 2k45A13 VAL 116 HG23 -0.06 -0.00 -0.51 -0.04 0.95 0.34 2k45A13 THR 117 H 0.05 0.75 0.27 -0.55 8.28 8.79 2k45A13 THR 117 HA -0.10 0.13 0.91 -0.75 4.39 4.57 2k45A13 THR 117 HB -0.13 -0.03 0.18 -0.04 4.32 4.30 2k45A13 THR 117 HG23 -0.15 0.00 -0.15 -0.04 1.22 0.88 2k45A13 GLU 118 H -0.11 0.26 0.11 -0.55 8.60 8.31 2k45A13 GLU 118 HA -0.08 0.16 1.13 -0.75 4.29 4.75 2k45A13 GLU 118 HB2 -0.18 0.02 0.02 -0.04 2.09 1.90 2k45A13 GLU 118 HB3 -0.13 -0.02 -0.07 -0.04 1.99 1.73 2k45A13 GLU 118 HG2 -0.10 0.01 -0.08 -0.04 2.34 2.13 2k45A13 GLU 118 HG3 -0.09 -0.03 -0.27 -0.04 2.34 1.91 2k45A13 GLU 119 H -0.01 0.77 0.42 -0.55 8.60 9.24 2k45A13 GLU 119 HA -0.62 0.06 0.50 -0.75 4.29 3.48 2k45A13 GLU 119 HB2 -0.16 -0.00 0.05 -0.04 2.09 1.94 2k45A13 GLU 119 HB3 -0.20 0.14 -0.09 -0.04 1.99 1.80 2k45A13 GLU 119 HG2 -0.07 -0.06 -0.34 -0.04 2.34 1.83 2k45A13 GLU 119 HG3 0.02 -0.01 -0.25 -0.04 2.34 2.06 2k45A13 TRP 120 H -0.28 0.18 0.12 -0.55 7.97 7.44 2k45A13 TRP 120 HA 0.04 0.00 0.76 -0.75 4.62 4.66 2k45A13 TRP 120 HB2 0.01 0.03 0.16 -0.04 3.23 3.38 2k45A13 TRP 120 HB3 0.01 0.02 -0.03 -0.04 3.23 3.18 2k45A13 TRP 120 HD1 0.00 0.02 0.01 -0.04 7.22 7.21 2k45A13 TRP 120 HE1 0.01 0.02 -0.02 -0.04 10.20 10.17 2k45A13 TRP 120 HE3 0.06 0.06 -0.48 -0.04 7.59 7.19 2k45A13 TRP 120 HZ2 0.02 0.02 -0.06 -0.04 7.44 7.39 2k45A13 TRP 120 HZ3 0.12 -0.01 -0.30 -0.04 7.13 6.90 2k45A13 TRP 120 HH2 0.06 0.02 -0.12 -0.04 7.19 7.11 2k45A13 ARG 121 H 0.26 0.34 0.26 -0.55 8.46 8.77 2k45A13 ARG 121 HA 0.09 0.20 0.84 -0.75 4.34 4.71 2k45A13 ARG 121 HB2 0.11 0.02 -0.07 -0.04 1.90 1.93 2k45A13 ARG 121 HB3 0.14 0.05 0.12 -0.04 1.80 2.07 2k45A13 ARG 121 HG2 0.06 -0.02 -0.02 -0.04 1.67 1.65 2k45A13 ARG 121 HG3 0.02 -0.02 0.02 -0.04 1.67 1.65 2k45A13 ARG 121 HD2 0.04 -0.01 -0.03 -0.04 3.22 3.18 2k45A13 ARG 121 HD3 -0.00 0.03 0.05 -0.04 3.22 3.26 2k45A13 ASP 122 H 0.00 0.19 0.16 -0.55 8.40 8.21 2k45A13 ASP 122 HA 0.02 -0.04 0.47 -0.75 4.63 4.33 2k45A13 ASP 122 HB2 -0.03 0.12 -0.12 -0.04 2.71 2.63 2k45A13 ASP 122 HB3 0.01 0.00 -0.03 -0.04 2.70 2.64 2k45A13 LEU 123 H 0.02 0.40 0.35 -0.55 8.37 8.60 2k45A13 LEU 123 HA 0.02 -0.12 0.88 -0.75 4.35 4.38 2k45A13 LEU 123 HB2 0.06 0.03 -0.07 -0.04 1.64 1.62 2k45A13 LEU 123 HB3 0.11 0.35 0.09 -0.04 1.64 2.15 2k45A13 LEU 123 HG 0.21 0.02 -0.08 -0.04 1.64 1.76 2k45A13 LEU 123 HD13 0.17 -0.04 -0.16 -0.04 0.93 0.86 2k45A13 LEU 123 HD23 0.02 -0.02 -0.32 -0.04 0.89 0.53 2k45A13 GLN 124 H -0.04 -0.09 -0.01 -0.55 8.47 7.78 2k45A13 GLN 124 HA -0.02 0.11 0.61 -0.75 4.36 4.31 2k45A13 GLN 124 HB2 -0.74 -0.01 -0.18 -0.04 2.15 1.18 2k45A13 GLN 124 HB3 -0.10 0.13 -0.17 -0.04 2.02 1.83 2k45A13 GLN 124 HG2 -0.19 0.03 -0.31 -0.04 2.40 1.89 2k45A13 GLN 124 HG3 -0.40 0.08 -0.20 -0.04 2.39 1.83 2k45A13 GLN 124 HE21 -1.60 0.19 0.17 -0.04 6.97 5.69 2k45A13 GLN 124 HE22 -0.80 -0.07 0.06 -0.04 7.69 6.84 2k45A13 SER 125 H 0.09 -0.00 0.00 -0.55 8.46 8.00 2k45A13 SER 125 HA 0.12 0.18 0.45 -0.75 4.49 4.49 2k45A13 SER 125 HB2 0.10 0.02 0.17 -0.04 3.95 4.21 2k45A13 SER 125 HB3 0.08 0.17 0.04 -0.04 3.93 4.18 2k45A13 ALA 126 H 0.20 0.08 0.52 -0.55 8.40 8.65 2k45A13 ALA 126 HA 0.10 0.12 0.89 -0.75 4.34 4.69 2k45A13 ALA 126 HB3 0.16 0.01 0.07 -0.04 1.41 1.61 2k45A13 GLU 127 H -0.02 0.17 0.03 -0.55 8.60 8.23 2k45A13 GLU 127 HA 0.03 0.23 0.78 -0.75 4.29 4.57 2k45A13 GLU 127 HB2 -0.01 -0.02 0.21 -0.04 2.09 2.23 2k45A13 GLU 127 HB3 0.01 -0.00 0.06 -0.04 1.99 2.01 2k45A13 GLU 127 HG2 0.04 0.06 -0.13 -0.04 2.34 2.26 2k45A13 GLU 127 HG3 0.03 -0.01 -0.01 -0.04 2.34 2.30 2k45A13 LYS 128 H 0.01 0.33 -0.07 -0.55 8.42 8.14 2k45A13 LYS 128 HA -0.04 0.26 0.74 -0.75 4.32 4.53 2k45A13 LYS 128 HB2 -0.05 -0.01 -0.17 -0.04 1.87 1.60 2k45A13 LYS 128 HB3 -0.04 0.01 0.01 -0.04 1.79 1.73 2k45A13 LYS 128 HG2 -0.07 0.00 0.02 -0.04 1.46 1.37 2k45A13 LYS 128 HG3 -0.08 0.02 -0.01 -0.04 1.46 1.36 2k45A13 LYS 128 HD2 -0.16 0.01 -0.03 -0.04 1.69 1.47 2k45A13 LYS 128 HD3 -0.14 -0.00 -0.07 -0.04 1.68 1.42 2k45A13 LYS 128 HE2 -0.28 -0.00 -0.04 -0.04 2.99 2.63 2k45A13 LYS 128 HE3 -0.12 -0.01 -0.03 -0.04 2.99 2.79