============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 11 0.840 2.510 -1.654 -3.504 -99.200 -91.000 TYR 12 0.840 -3.672 0.747 -9.931 -99.200 -91.000 HIS 23 0.900 8.665 22.315 10.122 -99.200 -91.000 TYR 32 0.840 15.059 18.264 2.050 -99.200 -91.000 TYR 35 0.840 2.959 20.662 0.769 -99.200 -91.000 TYR 37 0.840 0.377 13.996 -0.110 -99.200 -91.000 PHE 42 1.000 -4.731 -2.147 1.307 -99.200 -91.000 PHE 53 1.000 2.421 9.550 -2.445 -99.200 -91.000 PHE 64 1.000 -9.036 4.731 -5.118 -99.200 -91.000 TYR 68 0.840 9.019 1.837 -9.223 -99.200 -91.000 HIS 69 0.900 7.843 -2.983 -3.317 -99.200 -91.000 TRP 78 1.040 4.781 10.799 -6.746 -99.200 -91.000 TRP6 78 1.020 3.262 12.568 -7.118 -99.200 -91.000 HIS 100 0.900 -22.532 -19.599 -8.900 -99.200 -91.000 HIS 101 0.900 -15.463 -19.951 -13.938 -99.200 -91.000 HIS 102 0.900 -21.807 -20.487 -16.373 -99.200 -91.000 HIS 103 0.900 -15.842 -25.189 -16.410 -99.200 -91.000 HIS 104 0.900 -17.824 -19.237 -21.881 -99.200 -91.000 HIS 105 0.900 -23.619 -27.792 -22.484 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k5qA20 MET 1 HA 0.00 -0.02 0.12 -0.75 4.52 3.87 2k5qA20 MET 1 HB2 0.00 -0.03 0.08 -0.04 2.15 2.17 2k5qA20 MET 1 HB3 0.00 0.03 0.06 -0.04 2.03 2.08 2k5qA20 MET 1 HG2 0.01 -0.05 0.12 -0.04 2.63 2.67 2k5qA20 MET 1 HG3 0.00 0.02 0.05 -0.04 2.56 2.60 2k5qA20 MET 1 HE3 0.01 0.00 0.00 -0.04 2.10 2.07 2k5qA20 ASP 2 H 0.02 0.20 0.04 -0.55 8.40 8.12 2k5qA20 ASP 2 HA 0.01 0.12 0.68 -0.75 4.63 4.68 2k5qA20 ASP 2 HB2 0.02 0.01 0.24 -0.04 2.71 2.93 2k5qA20 ASP 2 HB3 0.01 -0.05 0.15 -0.04 2.70 2.77 2k5qA20 LEU 3 H 0.01 0.47 0.20 -0.55 8.37 8.50 2k5qA20 LEU 3 HA 0.01 0.06 0.24 -0.75 4.35 3.90 2k5qA20 LEU 3 HB2 0.01 0.01 0.07 -0.04 1.64 1.69 2k5qA20 LEU 3 HB3 0.01 0.07 0.09 -0.04 1.64 1.76 2k5qA20 LEU 3 HG 0.01 0.02 -0.18 -0.04 1.64 1.44 2k5qA20 LEU 3 HD13 0.01 0.01 -0.00 -0.04 0.93 0.90 2k5qA20 LEU 3 HD23 0.01 -0.02 0.12 -0.04 0.89 0.95 2k5qA20 ASN 4 H 0.01 0.03 -0.29 -0.55 8.53 7.74 2k5qA20 ASN 4 HA 0.01 0.17 0.63 -0.75 4.76 4.81 2k5qA20 ASN 4 HB2 0.01 -0.04 0.01 -0.04 2.88 2.82 2k5qA20 ASN 4 HB3 0.01 0.04 0.07 -0.04 2.79 2.87 2k5qA20 ASN 4 HD21 0.01 0.00 -0.00 -0.04 7.03 6.99 2k5qA20 ASN 4 HD22 0.01 0.01 0.01 -0.04 7.74 7.73 2k5qA20 ARG 5 H 0.01 0.18 -0.37 -0.55 8.46 7.72 2k5qA20 ARG 5 HA 0.01 0.17 0.89 -0.75 4.34 4.65 2k5qA20 ARG 5 HB2 0.01 -0.05 0.19 -0.04 1.90 2.01 2k5qA20 ARG 5 HB3 0.01 0.07 0.04 -0.04 1.80 1.89 2k5qA20 ARG 5 HG2 0.01 -0.14 -0.14 -0.04 1.67 1.36 2k5qA20 ARG 5 HG3 0.01 -0.01 -0.00 -0.04 1.67 1.63 2k5qA20 ARG 5 HD2 0.01 0.01 0.01 -0.04 3.22 3.21 2k5qA20 ARG 5 HD3 0.01 0.15 -0.09 -0.04 3.22 3.25 2k5qA20 MET 6 H 0.01 0.42 0.19 -0.55 8.47 8.55 2k5qA20 MET 6 HA 0.01 -0.02 0.29 -0.75 4.52 4.05 2k5qA20 MET 6 HB2 0.01 0.25 -0.07 -0.04 2.15 2.31 2k5qA20 MET 6 HB3 0.02 -0.17 0.10 -0.04 2.03 1.93 2k5qA20 MET 6 HG2 0.01 -0.07 -0.03 -0.04 2.63 2.50 2k5qA20 MET 6 HG3 0.01 0.08 -0.39 -0.04 2.56 2.22 2k5qA20 MET 6 HE3 0.01 0.05 0.02 -0.04 2.10 2.14 2k5qA20 GLY 7 H 0.02 0.06 0.01 -0.55 8.43 7.97 2k5qA20 GLY 7 HA2 0.02 -0.01 0.35 -0.51 4.01 3.86 2k5qA20 GLY 7 HA3 0.02 0.19 0.68 -0.51 4.01 4.39 2k5qA20 LYS 8 H 0.02 0.18 0.14 -0.55 8.42 8.21 2k5qA20 LYS 8 HA -0.03 0.20 0.97 -0.75 4.32 4.71 2k5qA20 LYS 8 HB2 0.10 -0.01 0.14 -0.04 1.87 2.07 2k5qA20 LYS 8 HB3 0.11 0.04 0.04 -0.04 1.79 1.93 2k5qA20 LYS 8 HG2 0.03 0.08 -0.01 -0.04 1.46 1.52 2k5qA20 LYS 8 HG3 0.05 -0.13 -0.10 -0.04 1.46 1.24 2k5qA20 LYS 8 HD2 0.12 0.00 0.01 -0.04 1.69 1.78 2k5qA20 LYS 8 HD3 0.35 0.01 -0.01 -0.04 1.68 1.99 2k5qA20 LYS 8 HE2 0.13 -0.00 -0.01 -0.04 2.99 3.07 2k5qA20 LYS 8 HE3 0.07 -0.01 -0.01 -0.04 2.99 2.99 2k5qA20 ASP 9 H -0.05 0.20 0.22 -0.55 8.40 8.21 2k5qA20 ASP 9 HA -0.13 0.19 0.88 -0.75 4.63 4.81 2k5qA20 ASP 9 HB2 -0.45 -0.02 0.01 -0.04 2.71 2.22 2k5qA20 ASP 9 HB3 -0.40 0.02 0.02 -0.04 2.70 2.30 2k5qA20 GLU 10 H -0.22 0.19 0.17 -0.55 8.60 8.19 2k5qA20 GLU 10 HA -0.21 0.35 1.01 -0.75 4.29 4.68 2k5qA20 GLU 10 HB2 -0.22 0.01 -0.14 -0.04 2.09 1.70 2k5qA20 GLU 10 HB3 -0.06 -0.01 -0.10 -0.04 1.99 1.77 2k5qA20 GLU 10 HG2 -0.28 -0.01 0.07 -0.04 2.34 2.07 2k5qA20 GLU 10 HG3 -0.26 0.01 -0.08 -0.04 2.34 1.97 2k5qA20 TYR 11 H -0.05 0.69 0.26 -0.55 8.29 8.63 2k5qA20 TYR 11 HA -0.02 0.21 0.90 -0.75 4.56 4.90 2k5qA20 TYR 11 HB2 -0.02 -0.01 0.11 -0.04 3.06 3.10 2k5qA20 TYR 11 HB3 0.03 -0.11 0.03 -0.04 2.98 2.89 2k5qA20 TYR 11 HD2 -0.01 0.18 -0.33 -0.04 7.15 6.95 2k5qA20 TYR 11 HE2 -0.08 -0.05 -0.24 -0.04 6.85 6.44 2k5qA20 TYR 12 H 0.24 0.23 0.15 -0.55 8.29 8.37 2k5qA20 TYR 12 HA 0.18 0.18 0.75 -0.75 4.56 4.92 2k5qA20 TYR 12 HB2 0.15 0.02 0.20 -0.04 3.06 3.39 2k5qA20 TYR 12 HB3 0.19 -0.01 -0.02 -0.04 2.98 3.10 2k5qA20 TYR 12 HD2 0.07 0.00 -0.05 -0.04 7.15 7.13 2k5qA20 TYR 12 HE2 0.02 0.01 -0.05 -0.04 6.85 6.79 2k5qA20 VAL 13 H 0.22 0.57 0.30 -0.55 8.24 8.77 2k5qA20 VAL 13 HA 0.22 0.19 0.90 -0.75 4.13 4.69 2k5qA20 VAL 13 HB 0.06 0.03 -0.07 -0.04 2.12 2.10 2k5qA20 VAL 13 HG13 0.12 0.00 -0.26 -0.04 0.97 0.79 2k5qA20 VAL 13 HG23 0.07 0.04 -0.06 -0.04 0.95 0.96 2k5qA20 GLN 14 H -0.17 0.18 0.12 -0.55 8.47 8.05 2k5qA20 GLN 14 HA -0.46 0.30 0.78 -0.75 4.36 4.21 2k5qA20 GLN 14 HB2 -0.50 0.04 -0.26 -0.04 2.15 1.39 2k5qA20 GLN 14 HB3 -1.84 0.00 -0.15 -0.04 2.02 -0.01 2k5qA20 GLN 14 HG2 -0.24 -0.02 0.08 -0.04 2.40 2.18 2k5qA20 GLN 14 HG3 -0.17 -0.04 -0.08 -0.04 2.39 2.05 2k5qA20 GLN 14 HE21 0.02 0.02 -0.02 -0.04 6.97 6.95 2k5qA20 GLN 14 HE22 0.00 -0.00 -0.00 -0.04 7.69 7.65 2k5qA20 ILE 15 H -0.13 0.76 0.18 -0.55 8.25 8.51 2k5qA20 ILE 15 HA -0.02 0.02 0.38 -0.75 4.18 3.81 2k5qA20 ILE 15 HB -0.07 -0.18 0.28 -0.04 1.89 1.88 2k5qA20 ILE 15 HG12 -0.06 0.24 0.04 -0.04 1.49 1.67 2k5qA20 ILE 15 HG13 -0.16 -0.01 -0.08 -0.04 1.21 0.92 2k5qA20 ILE 15 HG23 -0.09 -0.02 -0.17 -0.04 0.93 0.61 2k5qA20 ILE 15 HD13 0.00 -0.02 -0.16 -0.04 0.88 0.67 2k5qA20 THR 16 H -0.01 0.24 0.30 -0.55 8.28 8.27 2k5qA20 THR 16 HA -0.01 0.10 0.66 -0.75 4.39 4.39 2k5qA20 THR 16 HB -0.00 0.01 0.04 -0.04 4.32 4.33 2k5qA20 THR 16 HG23 -0.02 0.06 0.03 -0.04 1.22 1.25 2k5qA20 VAL 17 H 0.04 0.03 0.08 -0.55 8.24 7.84 2k5qA20 VAL 17 HA 0.02 0.15 0.70 -0.75 4.13 4.24 2k5qA20 VAL 17 HB -0.03 0.05 0.07 -0.04 2.12 2.18 2k5qA20 VAL 17 HG13 -0.01 0.01 0.04 -0.04 0.97 0.96 2k5qA20 VAL 17 HG23 0.04 -0.02 0.04 -0.04 0.95 0.97 2k5qA20 ASP 18 H 0.03 0.23 0.20 -0.55 8.40 8.31 2k5qA20 ASP 18 HA 0.31 0.15 0.81 -0.75 4.63 5.15 2k5qA20 ASP 18 HB2 0.10 -0.02 0.07 -0.04 2.71 2.82 2k5qA20 ASP 18 HB3 0.09 0.06 -0.16 -0.04 2.70 2.64 2k5qA20 GLY 19 H 0.13 0.14 0.12 -0.55 8.43 8.27 2k5qA20 GLY 19 HA2 0.24 0.00 0.31 -0.51 4.01 4.06 2k5qA20 GLY 19 HA3 0.09 0.08 0.26 -0.51 4.01 3.93 2k5qA20 LYS 20 H -0.21 -0.03 -0.60 -0.55 8.42 7.02 2k5qA20 LYS 20 HA -0.12 0.08 0.46 -0.75 4.32 3.98 2k5qA20 LYS 20 HB2 -0.17 -0.01 0.02 -0.04 1.87 1.66 2k5qA20 LYS 20 HB3 -0.40 0.33 0.16 -0.04 1.79 1.84 2k5qA20 LYS 20 HG2 -0.20 0.02 -0.13 -0.04 1.46 1.11 2k5qA20 LYS 20 HG3 -0.13 -0.03 0.08 -0.04 1.46 1.34 2k5qA20 LYS 20 HD2 -0.11 -0.02 0.03 -0.04 1.69 1.55 2k5qA20 LYS 20 HD3 -0.18 -0.06 0.00 -0.04 1.68 1.39 2k5qA20 LYS 20 HE2 -0.09 0.01 0.00 -0.04 2.99 2.87 2k5qA20 LYS 20 HE3 -0.09 -0.01 -0.00 -0.04 2.99 2.85 2k5qA20 GLU 21 H -0.16 0.15 0.24 -0.55 8.60 8.29 2k5qA20 GLU 21 HA -0.28 0.26 0.96 -0.75 4.29 4.47 2k5qA20 GLU 21 HB2 -0.29 0.06 -0.13 -0.04 2.09 1.70 2k5qA20 GLU 21 HB3 -0.42 0.09 -0.20 -0.04 1.99 1.42 2k5qA20 GLU 21 HG2 -0.11 0.01 0.10 -0.04 2.34 2.30 2k5qA20 GLU 21 HG3 -0.06 -0.32 -0.15 -0.04 2.34 1.77 2k5qA20 VAL 22 H -0.16 0.82 0.13 -0.55 8.24 8.48 2k5qA20 VAL 22 HA -0.10 0.11 0.78 -0.75 4.13 4.17 2k5qA20 VAL 22 HB -0.12 -0.18 -0.00 -0.04 2.12 1.77 2k5qA20 VAL 22 HG13 -0.06 0.04 -0.23 -0.04 0.97 0.68 2k5qA20 VAL 22 HG23 -0.10 0.14 0.11 -0.04 0.95 1.07 2k5qA20 HIS 23 H -0.02 0.38 -0.45 -0.55 8.41 7.77 2k5qA20 HIS 23 HA -0.14 0.09 0.22 -0.75 4.63 4.04 2k5qA20 HIS 23 HB2 -0.12 0.03 0.04 -0.04 3.26 3.18 2k5qA20 HIS 23 HB3 -0.10 -0.01 0.00 -0.04 3.20 3.05 2k5qA20 HIS 23 HD2 -0.07 -0.00 -0.18 -0.04 6.97 6.67 2k5qA20 HIS 23 HE1 -0.05 0.02 -0.01 -0.04 7.75 7.66 2k5qA20 SER 24 H -0.01 -0.02 -0.25 -0.55 8.46 7.63 2k5qA20 SER 24 HA -0.09 0.12 0.47 -0.75 4.49 4.23 2k5qA20 SER 24 HB2 0.05 0.12 -0.08 -0.04 3.95 3.99 2k5qA20 SER 24 HB3 -0.00 0.00 -0.06 -0.04 3.93 3.84 2k5qA20 LYS 25 H -0.08 -0.04 -0.24 -0.55 8.42 7.51 2k5qA20 LYS 25 HA -0.05 0.21 0.56 -0.75 4.32 4.29 2k5qA20 LYS 25 HB2 -0.07 -0.02 0.07 -0.04 1.87 1.80 2k5qA20 LYS 25 HB3 -0.05 0.08 0.10 -0.04 1.79 1.87 2k5qA20 LYS 25 HG2 -0.05 0.07 -0.07 -0.04 1.46 1.37 2k5qA20 LYS 25 HG3 -0.05 -0.19 -0.05 -0.04 1.46 1.13 2k5qA20 LYS 25 HD2 -0.08 0.12 0.05 -0.04 1.69 1.74 2k5qA20 LYS 25 HD3 -0.07 0.02 -0.02 -0.04 1.68 1.58 2k5qA20 LYS 25 HE2 -0.06 -0.04 0.00 -0.04 2.99 2.85 2k5qA20 LYS 25 HE3 -0.07 0.01 0.01 -0.04 2.99 2.90 2k5qA20 ALA 26 H -0.13 0.04 -0.38 -0.55 8.40 7.38 2k5qA20 ALA 26 HA -0.02 0.10 0.33 -0.75 4.34 4.00 2k5qA20 ALA 26 HB3 -0.27 0.00 0.03 -0.04 1.41 1.13 2k5qA20 ASP 27 H -0.04 -0.03 -0.21 -0.55 8.40 7.57 2k5qA20 ASP 27 HA 0.01 0.09 0.26 -0.75 4.63 4.24 2k5qA20 ASP 27 HB2 0.06 0.28 -0.03 -0.04 2.71 2.97 2k5qA20 ASP 27 HB3 0.09 -0.04 0.02 -0.04 2.70 2.73 2k5qA20 ASN 28 H -0.01 0.21 0.00 -0.55 8.53 8.18 2k5qA20 ASN 28 HA -0.01 0.03 0.29 -0.75 4.76 4.32 2k5qA20 ASN 28 HB2 0.01 0.12 -0.25 -0.04 2.88 2.72 2k5qA20 ASN 28 HB3 0.00 0.02 0.18 -0.04 2.79 2.95 2k5qA20 ASN 28 HD21 0.01 0.03 -0.07 -0.04 7.03 6.96 2k5qA20 ASN 28 HD22 0.00 0.02 -0.03 -0.04 7.74 7.69 2k5qA20 GLY 29 H -0.03 -0.14 -0.67 -0.55 8.43 7.05 2k5qA20 GLY 29 HA2 0.01 0.16 0.55 -0.51 4.01 4.22 2k5qA20 GLY 29 HA3 0.07 0.11 0.28 -0.51 4.01 3.96 2k5qA20 GLN 30 H -0.08 0.17 -0.04 -0.55 8.47 7.98 2k5qA20 GLN 30 HA -0.37 0.01 0.41 -0.75 4.36 3.66 2k5qA20 GLN 30 HB2 -0.20 0.26 0.15 -0.04 2.15 2.32 2k5qA20 GLN 30 HB3 -0.15 -0.14 0.12 -0.04 2.02 1.81 2k5qA20 GLN 30 HG2 -0.06 -0.08 0.11 -0.04 2.40 2.32 2k5qA20 GLN 30 HG3 -0.08 0.04 0.18 -0.04 2.39 2.49 2k5qA20 GLN 30 HE21 -0.01 0.00 0.03 -0.04 6.97 6.95 2k5qA20 GLN 30 HE22 -0.02 -0.01 0.03 -0.04 7.69 7.64 2k5qA20 LYS 31 H -0.24 0.35 0.43 -0.55 8.42 8.40 2k5qA20 LYS 31 HA -0.03 0.20 0.79 -0.75 4.32 4.52 2k5qA20 LYS 31 HB2 0.07 0.00 -0.11 -0.04 1.87 1.79 2k5qA20 LYS 31 HB3 0.27 0.03 0.05 -0.04 1.79 2.11 2k5qA20 LYS 31 HG2 0.03 0.00 0.11 -0.04 1.46 1.57 2k5qA20 LYS 31 HG3 0.06 -0.01 0.01 -0.04 1.46 1.48 2k5qA20 LYS 31 HD2 0.09 -0.02 -0.07 -0.04 1.69 1.65 2k5qA20 LYS 31 HD3 0.05 -0.01 0.00 -0.04 1.68 1.67 2k5qA20 LYS 31 HE2 0.26 0.03 -0.12 -0.04 2.99 3.11 2k5qA20 LYS 31 HE3 0.05 -0.03 -0.08 -0.04 2.99 2.90 2k5qA20 TYR 32 H -0.44 0.03 0.14 -0.55 8.29 7.47 2k5qA20 TYR 32 HA -0.05 0.19 0.88 -0.75 4.56 4.83 2k5qA20 TYR 32 HB2 -0.01 0.01 -0.00 -0.04 3.06 3.01 2k5qA20 TYR 32 HB3 -0.01 0.07 -0.08 -0.04 2.98 2.91 2k5qA20 TYR 32 HD2 -0.01 -0.04 0.04 -0.04 7.15 7.09 2k5qA20 TYR 32 HE2 -0.01 0.09 0.06 -0.04 6.85 6.96 2k5qA20 LYS 33 H -0.05 0.23 0.01 -0.55 8.42 8.05 2k5qA20 LYS 33 HA -0.20 0.14 0.56 -0.75 4.32 4.07 2k5qA20 LYS 33 HB2 -0.12 0.02 0.17 -0.04 1.87 1.89 2k5qA20 LYS 33 HB3 -0.18 -0.02 0.06 -0.04 1.79 1.61 2k5qA20 LYS 33 HG2 -0.44 0.02 -0.09 -0.04 1.46 0.90 2k5qA20 LYS 33 HG3 -0.24 0.00 -0.11 -0.04 1.46 1.07 2k5qA20 LYS 33 HD2 -0.16 -0.03 -0.01 -0.04 1.69 1.45 2k5qA20 LYS 33 HD3 -0.52 0.04 -0.03 -0.04 1.68 1.13 2k5qA20 LYS 33 HE2 -0.05 0.00 -0.00 -0.04 2.99 2.90 2k5qA20 LYS 33 HE3 -0.10 0.03 -0.00 -0.04 2.99 2.87 2k5qA20 ASP 34 H -0.01 0.35 -0.22 -0.55 8.40 7.97 2k5qA20 ASP 34 HA 0.03 0.21 0.79 -0.75 4.63 4.91 2k5qA20 ASP 34 HB2 0.15 -0.04 0.04 -0.04 2.71 2.81 2k5qA20 ASP 34 HB3 0.15 0.26 0.18 -0.04 2.70 3.25 2k5qA20 TYR 35 H 0.28 0.39 0.16 -0.55 8.29 8.57 2k5qA20 TYR 35 HA -0.14 0.21 0.63 -0.75 4.56 4.51 2k5qA20 TYR 35 HB2 0.04 -0.03 -0.29 -0.04 3.06 2.74 2k5qA20 TYR 35 HB3 -0.23 -0.04 -0.10 -0.04 2.98 2.57 2k5qA20 TYR 35 HD2 -0.05 0.09 -0.24 -0.04 7.15 6.92 2k5qA20 TYR 35 HE2 0.01 0.05 0.02 -0.04 6.85 6.88 2k5qA20 GLU 36 H -0.38 0.75 0.18 -0.55 8.60 8.60 2k5qA20 GLU 36 HA -0.25 0.23 0.88 -0.75 4.29 4.40 2k5qA20 GLU 36 HB2 -0.12 0.07 -0.38 -0.04 2.09 1.62 2k5qA20 GLU 36 HB3 -0.20 -0.06 -0.32 -0.04 1.99 1.36 2k5qA20 GLU 36 HG2 -0.21 0.02 -0.19 -0.04 2.34 1.92 2k5qA20 GLU 36 HG3 -0.10 0.03 -0.23 -0.04 2.34 2.01 2k5qA20 TYR 37 H -0.54 0.71 0.21 -0.55 8.29 8.11 2k5qA20 TYR 37 HA -0.29 0.14 0.90 -0.75 4.56 4.56 2k5qA20 TYR 37 HB2 -1.67 0.00 0.11 -0.04 3.06 1.46 2k5qA20 TYR 37 HB3 -0.37 0.01 -0.02 -0.04 2.98 2.56 2k5qA20 TYR 37 HD2 -0.45 0.20 -0.12 -0.04 7.15 6.74 2k5qA20 TYR 37 HE2 -0.10 -0.03 -0.07 -0.04 6.85 6.62 2k5qA20 LYS 38 H -0.15 0.18 0.04 -0.55 8.42 7.94 2k5qA20 LYS 38 HA -0.07 0.20 1.05 -0.75 4.32 4.74 2k5qA20 LYS 38 HB2 -0.09 -0.04 -0.02 -0.04 1.87 1.68 2k5qA20 LYS 38 HB3 -0.07 -0.02 0.09 -0.04 1.79 1.75 2k5qA20 LYS 38 HG2 -0.05 0.04 -0.31 -0.04 1.46 1.10 2k5qA20 LYS 38 HG3 -0.05 -0.05 -0.37 -0.04 1.46 0.95 2k5qA20 LYS 38 HD2 -0.04 0.03 -0.15 -0.04 1.69 1.49 2k5qA20 LYS 38 HD3 -0.05 -0.01 -0.09 -0.04 1.68 1.49 2k5qA20 LYS 38 HE2 -0.04 0.01 -0.07 -0.04 2.99 2.85 2k5qA20 LYS 38 HE3 -0.05 -0.03 -0.05 -0.04 2.99 2.81 2k5qA20 LEU 39 H -0.01 0.78 0.42 -0.55 8.37 9.01 2k5qA20 LEU 39 HA -0.04 0.11 0.78 -0.75 4.35 4.46 2k5qA20 LEU 39 HB2 -0.00 0.04 -0.03 -0.04 1.64 1.60 2k5qA20 LEU 39 HB3 0.01 -0.01 -0.08 -0.04 1.64 1.52 2k5qA20 LEU 39 HG 0.09 0.01 -0.34 -0.04 1.64 1.36 2k5qA20 LEU 39 HD13 0.13 0.02 -0.15 -0.04 0.93 0.88 2k5qA20 LEU 39 HD23 0.15 -0.02 -0.22 -0.04 0.89 0.76 2k5qA20 THR 40 H -0.08 0.15 0.13 -0.55 8.28 7.93 2k5qA20 THR 40 HA -0.23 0.00 0.62 -0.75 4.39 4.03 2k5qA20 THR 40 HB -0.24 0.02 0.16 -0.04 4.32 4.22 2k5qA20 THR 40 HG23 -0.48 0.02 -0.14 -0.04 1.22 0.59 2k5qA20 GLY 41 H -0.35 0.56 0.33 -0.55 8.43 8.42 2k5qA20 GLY 41 HA2 -0.21 0.07 0.60 -0.51 4.01 3.96 2k5qA20 GLY 41 HA3 -0.58 0.04 0.30 -0.51 4.01 3.26 2k5qA20 PHE 42 H 0.19 0.13 0.07 -0.55 8.34 8.18 2k5qA20 PHE 42 HA 0.04 0.34 1.02 -0.75 4.62 5.26 2k5qA20 PHE 42 HB2 0.12 -0.04 0.10 -0.04 3.15 3.30 2k5qA20 PHE 42 HB3 0.08 0.08 0.02 -0.04 3.06 3.20 2k5qA20 PHE 42 HD2 0.06 0.07 -0.04 -0.04 7.28 7.32 2k5qA20 PHE 42 HE2 0.02 -0.04 -0.04 -0.04 7.38 7.29 2k5qA20 PHE 42 HZ 0.02 -0.05 -0.04 -0.04 7.32 7.21 2k5qA20 ASP 43 H 0.20 0.42 -0.06 -0.55 8.40 8.41 2k5qA20 ASP 43 HA 0.21 0.11 0.43 -0.75 4.63 4.63 2k5qA20 ASP 43 HB2 0.14 0.13 -0.06 -0.04 2.71 2.88 2k5qA20 ASP 43 HB3 0.10 -0.12 0.03 -0.04 2.70 2.67 2k5qA20 LYS 44 H 0.04 0.15 0.15 -0.55 8.42 8.21 2k5qA20 LYS 44 HA 0.08 0.14 0.31 -0.75 4.32 4.09 2k5qA20 LYS 44 HB2 0.03 0.07 0.08 -0.04 1.87 2.00 2k5qA20 LYS 44 HB3 0.02 0.02 0.15 -0.04 1.79 1.94 2k5qA20 LYS 44 HG2 0.00 -0.07 0.09 -0.04 1.46 1.44 2k5qA20 LYS 44 HG3 0.02 0.04 -0.11 -0.04 1.46 1.37 2k5qA20 LYS 44 HD2 0.00 -0.00 0.02 -0.04 1.69 1.67 2k5qA20 LYS 44 HD3 0.00 0.01 -0.02 -0.04 1.68 1.63 2k5qA20 LYS 44 HE2 0.01 0.02 -0.09 -0.04 2.99 2.89 2k5qA20 LYS 44 HE3 0.01 0.01 -0.03 -0.04 2.99 2.95 2k5qA20 ASP 45 H 0.05 -0.04 -0.41 -0.55 8.40 7.45 2k5qA20 ASP 45 HA 0.03 0.20 0.54 -0.75 4.63 4.64 2k5qA20 ASP 45 HB2 0.02 -0.05 0.01 -0.04 2.71 2.66 2k5qA20 ASP 45 HB3 0.03 -0.04 -0.08 -0.04 2.70 2.57 2k5qA20 GLY 46 H 0.08 0.40 -0.42 -0.55 8.43 7.93 2k5qA20 GLY 46 HA2 0.07 0.06 0.25 -0.51 4.01 3.88 2k5qA20 GLY 46 HA3 0.04 0.19 0.75 -0.51 4.01 4.48 2k5qA20 LYS 47 H 0.13 0.09 0.09 -0.55 8.42 8.18 2k5qA20 LYS 47 HA 0.09 0.27 0.86 -0.75 4.32 4.79 2k5qA20 LYS 47 HB2 0.07 -0.10 0.01 -0.04 1.87 1.80 2k5qA20 LYS 47 HB3 0.04 -0.02 0.15 -0.04 1.79 1.92 2k5qA20 LYS 47 HG2 0.04 0.12 -0.16 -0.04 1.46 1.42 2k5qA20 LYS 47 HG3 0.05 -0.08 -0.53 -0.04 1.46 0.86 2k5qA20 LYS 47 HD2 0.04 -0.09 -0.07 -0.04 1.69 1.52 2k5qA20 LYS 47 HD3 0.03 0.03 -0.03 -0.04 1.68 1.66 2k5qA20 LYS 47 HE2 0.02 0.05 -0.07 -0.04 2.99 2.95 2k5qA20 LYS 47 HE3 0.03 0.01 -0.11 -0.04 2.99 2.87 2k5qA20 GLU 48 H 0.03 0.15 0.17 -0.55 8.60 8.40 2k5qA20 GLU 48 HA -0.11 0.31 0.87 -0.75 4.29 4.60 2k5qA20 GLU 48 HB2 -0.10 -0.05 0.05 -0.04 2.09 1.95 2k5qA20 GLU 48 HB3 -0.01 0.06 0.00 -0.04 1.99 2.00 2k5qA20 GLU 48 HG2 -0.01 0.03 0.01 -0.04 2.34 2.33 2k5qA20 GLU 48 HG3 0.02 -0.00 0.08 -0.04 2.34 2.40 2k5qA20 LYS 49 H -0.33 0.43 0.10 -0.55 8.42 8.06 2k5qA20 LYS 49 HA -0.16 0.02 0.20 -0.75 4.32 3.62 2k5qA20 LYS 49 HB2 -0.31 0.11 -0.15 -0.04 1.87 1.47 2k5qA20 LYS 49 HB3 -0.69 -0.10 0.07 -0.04 1.79 1.03 2k5qA20 LYS 49 HG2 -0.26 -0.04 -0.03 -0.04 1.46 1.10 2k5qA20 LYS 49 HG3 -0.14 -0.00 -0.10 -0.04 1.46 1.18 2k5qA20 LYS 49 HD2 -0.08 -0.05 0.05 -0.04 1.69 1.57 2k5qA20 LYS 49 HD3 -0.08 0.06 0.10 -0.04 1.68 1.72 2k5qA20 LYS 49 HE2 0.12 -0.01 -0.01 -0.04 2.99 3.05 2k5qA20 LYS 49 HE3 0.04 0.01 -0.02 -0.04 2.99 2.97 2k5qA20 GLU 50 H -0.13 0.17 0.08 -0.55 8.60 8.17 2k5qA20 GLU 50 HA -0.17 0.04 0.64 -0.75 4.29 4.04 2k5qA20 GLU 50 HB2 -0.10 -0.03 0.13 -0.04 2.09 2.05 2k5qA20 GLU 50 HB3 -0.07 0.04 0.15 -0.04 1.99 2.06 2k5qA20 GLU 50 HG2 -0.10 -0.06 -0.11 -0.04 2.34 2.03 2k5qA20 GLU 50 HG3 -0.07 0.01 -0.04 -0.04 2.34 2.21 2k5qA20 LEU 51 H -0.11 0.61 0.46 -0.55 8.37 8.78 2k5qA20 LEU 51 HA -0.03 0.17 0.89 -0.75 4.35 4.63 2k5qA20 LEU 51 HB2 0.03 -0.09 0.15 -0.04 1.64 1.69 2k5qA20 LEU 51 HB3 -0.03 0.04 -0.16 -0.04 1.64 1.46 2k5qA20 LEU 51 HG -0.19 0.15 0.09 -0.04 1.64 1.66 2k5qA20 LEU 51 HD13 0.06 -0.00 -0.21 -0.04 0.93 0.73 2k5qA20 LEU 51 HD23 -0.11 -0.02 -0.08 -0.04 0.89 0.64 2k5qA20 GLU 52 H 0.04 0.10 0.24 -0.55 8.60 8.43 2k5qA20 GLU 52 HA -0.01 0.29 1.03 -0.75 4.29 4.85 2k5qA20 GLU 52 HB2 -0.09 0.00 -0.14 -0.04 2.09 1.82 2k5qA20 GLU 52 HB3 -0.05 -0.02 -0.14 -0.04 1.99 1.74 2k5qA20 GLU 52 HG2 0.02 0.00 -0.13 -0.04 2.34 2.19 2k5qA20 GLU 52 HG3 -0.02 0.07 -0.09 -0.04 2.34 2.26 2k5qA20 PHE 53 H -0.33 0.38 0.16 -0.55 8.34 8.01 2k5qA20 PHE 53 HA 0.03 0.42 0.63 -0.75 4.62 4.94 2k5qA20 PHE 53 HB2 -0.16 0.11 0.05 -0.04 3.15 3.11 2k5qA20 PHE 53 HB3 -0.01 -0.03 -0.16 -0.04 3.06 2.82 2k5qA20 PHE 53 HD2 -0.61 0.03 -0.27 -0.04 7.28 6.40 2k5qA20 PHE 53 HE2 -0.60 -0.02 -0.15 -0.04 7.38 6.57 2k5qA20 PHE 53 HZ -0.45 -0.02 -0.13 -0.04 7.32 6.68 2k5qA20 THR 54 H 0.22 0.37 0.21 -0.55 8.28 8.52 2k5qA20 THR 54 HA -0.01 0.16 1.01 -0.75 4.39 4.80 2k5qA20 THR 54 HB 0.13 0.08 0.01 -0.04 4.32 4.50 2k5qA20 THR 54 HG23 0.05 -0.02 -0.12 -0.04 1.22 1.10 2k5qA20 ALA 55 H 0.14 0.69 0.17 -0.55 8.40 8.85 2k5qA20 ALA 55 HA 0.51 0.19 0.84 -0.75 4.34 5.12 2k5qA20 ALA 55 HB3 0.19 -0.02 -0.08 -0.04 1.41 1.47 2k5qA20 GLN 56 H 0.32 0.12 0.16 -0.55 8.47 8.52 2k5qA20 GLN 56 HA 0.21 0.12 0.65 -0.75 4.36 4.60 2k5qA20 GLN 56 HB2 0.16 0.03 0.09 -0.04 2.15 2.39 2k5qA20 GLN 56 HB3 0.15 -0.04 0.14 -0.04 2.02 2.23 2k5qA20 GLN 56 HG2 0.12 0.01 -0.16 -0.04 2.40 2.33 2k5qA20 GLN 56 HG3 0.12 0.01 0.04 -0.04 2.39 2.52 2k5qA20 GLN 56 HE21 0.07 -0.00 -0.03 -0.04 6.97 6.96 2k5qA20 GLN 56 HE22 0.05 0.01 -0.01 -0.04 7.69 7.69 2k5qA20 LYS 57 H 0.14 0.07 0.10 -0.55 8.42 8.18 2k5qA20 LYS 57 HA -0.20 0.23 0.85 -0.75 4.32 4.45 2k5qA20 LYS 57 HB2 0.02 -0.00 -0.02 -0.04 1.87 1.82 2k5qA20 LYS 57 HB3 -0.07 0.02 0.08 -0.04 1.79 1.77 2k5qA20 LYS 57 HG2 0.07 0.10 -0.08 -0.04 1.46 1.51 2k5qA20 LYS 57 HG3 0.08 -0.11 -0.29 -0.04 1.46 1.09 2k5qA20 LYS 57 HD2 0.05 0.02 -0.04 -0.04 1.69 1.67 2k5qA20 LYS 57 HD3 0.04 -0.01 -0.03 -0.04 1.68 1.63 2k5qA20 LYS 57 HE2 0.00 0.02 -0.00 -0.04 2.99 2.97 2k5qA20 LYS 57 HE3 0.03 0.01 0.01 -0.04 2.99 3.00 2k5qA20 ASN 58 H -0.56 0.15 0.10 -0.55 8.53 7.68 2k5qA20 ASN 58 HA -0.22 -0.04 0.36 -0.75 4.76 4.11 2k5qA20 ASN 58 HB2 -0.43 0.02 0.16 -0.04 2.88 2.58 2k5qA20 ASN 58 HB3 -0.12 0.05 0.14 -0.04 2.79 2.81 2k5qA20 ASN 58 HD21 0.02 0.07 0.06 -0.04 7.03 7.13 2k5qA20 ASN 58 HD22 0.06 -0.04 0.05 -0.04 7.74 7.77 2k5qA20 LEU 59 H 0.09 0.04 0.16 -0.55 8.37 8.11 2k5qA20 LEU 59 HA 0.03 0.18 0.61 -0.75 4.35 4.41 2k5qA20 LEU 59 HB2 0.01 -0.11 0.14 -0.04 1.64 1.63 2k5qA20 LEU 59 HB3 0.07 0.05 0.04 -0.04 1.64 1.76 2k5qA20 LEU 59 HG -0.40 -0.07 0.02 -0.04 1.64 1.15 2k5qA20 LEU 59 HD13 -0.43 0.01 -0.34 -0.04 0.93 0.13 2k5qA20 LEU 59 HD23 -0.45 0.01 -0.10 -0.04 0.89 0.31 2k5qA20 ARG 60 H 0.01 0.12 0.09 -0.55 8.46 8.13 2k5qA20 ARG 60 HA 0.01 0.09 0.52 -0.75 4.34 4.21 2k5qA20 ARG 60 HB2 0.03 -0.03 0.16 -0.04 1.90 2.01 2k5qA20 ARG 60 HB3 0.02 0.09 0.03 -0.04 1.80 1.90 2k5qA20 ARG 60 HG2 0.02 0.05 -0.03 -0.04 1.67 1.68 2k5qA20 ARG 60 HG3 0.03 -0.07 0.04 -0.04 1.67 1.63 2k5qA20 ARG 60 HD2 0.04 -0.02 0.01 -0.04 3.22 3.21 2k5qA20 ARG 60 HD3 0.03 0.02 -0.00 -0.04 3.22 3.23 2k5qA20 LYS 61 H 0.01 0.15 0.20 -0.55 8.42 8.22 2k5qA20 LYS 61 HA -0.03 0.09 0.53 -0.75 4.32 4.15 2k5qA20 LYS 61 HB2 0.01 0.16 0.02 -0.04 1.87 2.02 2k5qA20 LYS 61 HB3 0.03 -0.03 -0.01 -0.04 1.79 1.73 2k5qA20 LYS 61 HG2 0.02 -0.05 0.08 -0.04 1.46 1.47 2k5qA20 LYS 61 HG3 0.01 0.02 -0.18 -0.04 1.46 1.28 2k5qA20 LYS 61 HD2 0.03 -0.06 -0.03 -0.04 1.69 1.60 2k5qA20 LYS 61 HD3 0.02 -0.01 -0.03 -0.04 1.68 1.62 2k5qA20 LYS 61 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 2k5qA20 LYS 61 HE3 0.02 0.10 -0.10 -0.04 2.99 2.98 2k5qA20 GLU 62 H -0.03 0.77 0.27 -0.55 8.60 9.06 2k5qA20 GLU 62 HA -0.05 0.02 0.24 -0.75 4.29 3.75 2k5qA20 GLU 62 HB2 0.00 -0.02 -0.08 -0.04 2.09 1.95 2k5qA20 GLU 62 HB3 0.01 0.17 0.13 -0.04 1.99 2.26 2k5qA20 GLU 62 HG2 0.03 -0.04 0.15 -0.04 2.34 2.45 2k5qA20 GLU 62 HG3 0.00 -0.01 0.08 -0.04 2.34 2.37 2k5qA20 ALA 63 H -0.02 0.09 -0.67 -0.55 8.40 7.26 2k5qA20 ALA 63 HA 0.11 0.08 0.86 -0.75 4.34 4.64 2k5qA20 ALA 63 HB3 0.06 0.07 0.03 -0.04 1.41 1.52 2k5qA20 PHE 64 H 0.35 0.15 0.16 -0.55 8.34 8.45 2k5qA20 PHE 64 HA 0.07 0.21 0.70 -0.75 4.62 4.85 2k5qA20 PHE 64 HB2 0.07 0.05 -0.13 -0.04 3.15 3.10 2k5qA20 PHE 64 HB3 0.14 -0.04 -0.16 -0.04 3.06 2.96 2k5qA20 PHE 64 HD2 0.09 -0.03 -0.29 -0.04 7.28 7.01 2k5qA20 PHE 64 HE2 0.05 0.05 -0.08 -0.04 7.38 7.36 2k5qA20 PHE 64 HZ 0.03 0.02 -0.06 -0.04 7.32 7.27 2k5qA20 LEU 65 H 0.22 0.45 0.29 -0.55 8.37 8.78 2k5qA20 LEU 65 HA 0.13 0.08 1.04 -0.75 4.35 4.85 2k5qA20 LEU 65 HB2 0.00 0.03 -0.29 -0.04 1.64 1.34 2k5qA20 LEU 65 HB3 -0.09 -0.04 -0.02 -0.04 1.64 1.45 2k5qA20 LEU 65 HG 0.11 -0.04 -0.17 -0.04 1.64 1.50 2k5qA20 LEU 65 HD13 -0.24 -0.01 -0.17 -0.04 0.93 0.47 2k5qA20 LEU 65 HD23 0.03 0.03 -0.35 -0.04 0.89 0.55 2k5qA20 ARG 66 H 0.10 0.70 0.27 -0.55 8.46 8.98 2k5qA20 ARG 66 HA -0.17 0.16 0.57 -0.75 4.34 4.14 2k5qA20 ARG 66 HB2 0.05 0.01 0.04 -0.04 1.90 1.96 2k5qA20 ARG 66 HB3 0.02 -0.08 0.24 -0.04 1.80 1.94 2k5qA20 ARG 66 HG2 -0.10 -0.01 -0.21 -0.04 1.67 1.31 2k5qA20 ARG 66 HG3 -0.41 0.02 -0.12 -0.04 1.67 1.12 2k5qA20 ARG 66 HD2 0.06 0.02 -0.05 -0.04 3.22 3.21 2k5qA20 ARG 66 HD3 -0.00 -0.04 -0.05 -0.04 3.22 3.08 2k5qA20 VAL 67 H -0.02 0.67 0.36 -0.55 8.24 8.70 2k5qA20 VAL 67 HA 0.06 0.14 0.90 -0.75 4.13 4.47 2k5qA20 VAL 67 HB 0.05 0.02 -0.02 -0.04 2.12 2.12 2k5qA20 VAL 67 HG13 -0.38 0.03 -0.14 -0.04 0.97 0.44 2k5qA20 VAL 67 HG23 0.17 0.06 0.06 -0.04 0.95 1.20 2k5qA20 TYR 68 H 0.24 0.40 0.32 -0.55 8.29 8.70 2k5qA20 TYR 68 HA 0.02 0.15 0.65 -0.75 4.56 4.62 2k5qA20 TYR 68 HB2 0.02 0.04 0.02 -0.04 3.06 3.10 2k5qA20 TYR 68 HB3 0.07 -0.06 0.26 -0.04 2.98 3.21 2k5qA20 TYR 68 HD2 0.02 -0.15 -0.10 -0.04 7.15 6.88 2k5qA20 TYR 68 HE2 0.00 -0.04 -0.07 -0.04 6.85 6.70 2k5qA20 HIS 69 H -0.22 0.67 0.35 -0.55 8.41 8.66 2k5qA20 HIS 69 HA 0.04 0.03 0.54 -0.75 4.63 4.48 2k5qA20 HIS 69 HB2 0.00 0.05 0.13 -0.04 3.26 3.40 2k5qA20 HIS 69 HB3 -0.23 -0.19 0.34 -0.04 3.20 3.07 2k5qA20 HIS 69 HD2 0.09 -0.03 0.00 -0.04 6.97 6.99 2k5qA20 HIS 69 HE1 0.02 0.02 -0.04 -0.04 7.75 7.70 2k5qA20 SER 70 H -0.06 0.18 0.31 -0.55 8.46 8.34 2k5qA20 SER 70 HA -0.22 0.19 0.89 -0.75 4.49 4.59 2k5qA20 SER 70 HB2 0.04 -0.03 0.10 -0.04 3.95 4.02 2k5qA20 SER 70 HB3 0.04 0.00 0.10 -0.04 3.93 4.03 2k5qA20 ASP 71 H -0.10 0.17 0.18 -0.55 8.40 8.11 2k5qA20 ASP 71 HA -0.16 0.13 0.40 -0.75 4.63 4.25 2k5qA20 ASP 71 HB2 -0.07 0.03 0.13 -0.04 2.71 2.76 2k5qA20 ASP 71 HB3 -0.03 -0.04 0.16 -0.04 2.70 2.74 2k5qA20 LYS 72 H -0.01 0.04 -0.05 -0.55 8.42 7.83 2k5qA20 LYS 72 HA 0.00 0.14 0.54 -0.75 4.32 4.26 2k5qA20 LYS 72 HB2 0.03 0.07 0.02 -0.04 1.87 1.95 2k5qA20 LYS 72 HB3 0.02 0.03 0.11 -0.04 1.79 1.91 2k5qA20 LYS 72 HG2 0.01 0.04 -0.00 -0.04 1.46 1.47 2k5qA20 LYS 72 HG3 0.01 -0.12 0.04 -0.04 1.46 1.35 2k5qA20 LYS 72 HD2 0.03 0.01 0.00 -0.04 1.69 1.70 2k5qA20 LYS 72 HD3 0.02 0.03 0.00 -0.04 1.68 1.69 2k5qA20 LYS 72 HE2 0.01 0.01 -0.00 -0.04 2.99 2.97 2k5qA20 LYS 72 HE3 0.02 -0.04 0.01 -0.04 2.99 2.94 2k5qA20 LYS 73 H -0.02 0.20 -0.80 -0.55 8.42 7.24 2k5qA20 LYS 73 HA 0.04 0.02 0.33 -0.75 4.32 3.96 2k5qA20 LYS 73 HB2 0.02 0.33 0.33 -0.04 1.87 2.51 2k5qA20 LYS 73 HB3 0.04 -0.28 0.32 -0.04 1.79 1.83 2k5qA20 LYS 73 HG2 0.02 0.01 0.05 -0.04 1.46 1.49 2k5qA20 LYS 73 HG3 0.04 -0.01 0.06 -0.04 1.46 1.51 2k5qA20 LYS 73 HD2 0.02 0.01 -0.05 -0.04 1.69 1.62 2k5qA20 LYS 73 HD3 0.00 -0.08 -0.54 -0.04 1.68 1.02 2k5qA20 LYS 73 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.89 2k5qA20 LYS 73 HE3 0.01 0.02 -0.05 -0.04 2.99 2.92 2k5qA20 GLY 74 H 0.07 0.09 0.20 -0.55 8.43 8.24 2k5qA20 GLY 74 HA2 0.09 0.02 0.33 -0.51 4.01 3.95 2k5qA20 GLY 74 HA3 0.10 0.12 0.44 -0.51 4.01 4.15 2k5qA20 VAL 75 H 0.13 -0.05 -0.91 -0.55 8.24 6.86 2k5qA20 VAL 75 HA 0.22 0.06 0.43 -0.75 4.13 4.08 2k5qA20 VAL 75 HB 0.31 0.14 0.03 -0.04 2.12 2.56 2k5qA20 VAL 75 HG13 0.27 -0.05 -0.06 -0.04 0.97 1.10 2k5qA20 VAL 75 HG23 0.19 0.05 -0.15 -0.04 0.95 1.00 2k5qA20 SER 76 H 0.35 0.09 0.08 -0.55 8.46 8.44 2k5qA20 SER 76 HA 0.16 0.15 0.39 -0.75 4.49 4.44 2k5qA20 SER 76 HB2 0.18 -0.03 0.08 -0.04 3.95 4.14 2k5qA20 SER 76 HB3 0.24 -0.02 0.03 -0.04 3.93 4.14 2k5qA20 ALA 77 H 0.29 0.06 -0.31 -0.55 8.40 7.88 2k5qA20 ALA 77 HA -0.08 0.14 0.58 -0.75 4.34 4.23 2k5qA20 ALA 77 HB3 -0.23 0.02 -0.09 -0.04 1.41 1.07 2k5qA20 TRP 78 H -0.39 0.25 0.14 -0.55 7.97 7.42 2k5qA20 TRP 78 HA -0.09 0.34 0.84 -0.75 4.62 4.96 2k5qA20 TRP 78 HB2 -0.38 -0.00 -0.14 -0.04 3.23 2.67 2k5qA20 TRP 78 HB3 -0.26 -0.00 -0.13 -0.04 3.23 2.80 2k5qA20 TRP 78 HD1 0.07 0.07 -0.17 -0.04 7.22 7.14 2k5qA20 TRP 78 HE1 0.16 0.22 0.06 -0.04 10.20 10.61 2k5qA20 TRP 78 HE3 -0.12 -0.00 -0.42 -0.04 7.59 7.01 2k5qA20 TRP 78 HZ2 0.14 -0.06 0.08 -0.04 7.44 7.56 2k5qA20 TRP 78 HZ3 0.00 -0.04 -0.07 -0.04 7.13 6.97 2k5qA20 TRP 78 HH2 0.07 -0.04 -0.00 -0.04 7.19 7.18 2k5qA20 GLU 79 H 0.10 0.59 0.22 -0.55 8.60 8.96 2k5qA20 GLU 79 HA -0.06 0.16 0.95 -0.75 4.29 4.58 2k5qA20 GLU 79 HB2 0.03 -0.03 0.06 -0.04 2.09 2.10 2k5qA20 GLU 79 HB3 -0.00 0.06 0.01 -0.04 1.99 2.01 2k5qA20 GLU 79 HG2 -0.11 0.05 -0.09 -0.04 2.34 2.15 2k5qA20 GLU 79 HG3 -0.06 -0.05 -0.27 -0.04 2.34 1.92 2k5qA20 GLU 80 H 0.08 0.15 0.15 -0.55 8.60 8.44 2k5qA20 GLU 80 HA 0.15 0.13 0.66 -0.75 4.29 4.47 2k5qA20 GLU 80 HB2 0.22 -0.02 0.09 -0.04 2.09 2.34 2k5qA20 GLU 80 HB3 0.10 -0.02 0.14 -0.04 1.99 2.17 2k5qA20 GLU 80 HG2 0.09 0.05 -0.13 -0.04 2.34 2.31 2k5qA20 GLU 80 HG3 0.10 0.07 0.03 -0.04 2.34 2.49 2k5qA20 VAL 81 H 0.14 0.73 0.36 -0.55 8.24 8.93 2k5qA20 VAL 81 HA 0.09 0.12 0.92 -0.75 4.13 4.51 2k5qA20 VAL 81 HB 0.10 0.03 -0.02 -0.04 2.12 2.19 2k5qA20 VAL 81 HG13 0.15 0.01 -0.27 -0.04 0.97 0.83 2k5qA20 VAL 81 HG23 0.27 -0.01 -0.36 -0.04 0.95 0.81 2k5qA20 LYS 82 H 0.06 0.13 0.14 -0.55 8.42 8.18 2k5qA20 LYS 82 HA 0.09 0.17 0.67 -0.75 4.32 4.50 2k5qA20 LYS 82 HB2 0.02 -0.04 0.07 -0.04 1.87 1.88 2k5qA20 LYS 82 HB3 0.03 -0.06 0.18 -0.04 1.79 1.90 2k5qA20 LYS 82 HG2 0.05 0.06 0.01 -0.04 1.46 1.54 2k5qA20 LYS 82 HG3 0.04 0.02 0.03 -0.04 1.46 1.51 2k5qA20 LYS 82 HD2 0.02 0.00 0.03 -0.04 1.69 1.70 2k5qA20 LYS 82 HD3 0.02 0.05 0.01 -0.04 1.68 1.72 2k5qA20 LYS 82 HE2 0.02 0.03 0.00 -0.04 2.99 3.00 2k5qA20 LYS 82 HE3 0.01 -0.10 -0.03 -0.04 2.99 2.84 2k5qA20 LYS 83 H 0.07 0.21 0.20 -0.55 8.42 8.34 2k5qA20 LYS 83 HA -0.18 0.16 0.56 -0.75 4.32 4.11 2k5qA20 LYS 83 HB2 0.03 -0.03 0.16 -0.04 1.87 1.99 2k5qA20 LYS 83 HB3 -0.04 0.07 0.03 -0.04 1.79 1.80 2k5qA20 LYS 83 HG2 0.12 0.05 0.05 -0.04 1.46 1.63 2k5qA20 LYS 83 HG3 0.02 0.02 0.05 -0.04 1.46 1.51 2k5qA20 LYS 83 HD2 0.43 0.13 0.06 -0.04 1.69 2.26 2k5qA20 LYS 83 HD3 0.25 -0.19 0.11 -0.04 1.68 1.81 2k5qA20 LYS 83 HE2 0.09 -0.10 0.11 -0.04 2.99 3.04 2k5qA20 LYS 83 HE3 0.11 0.02 0.06 -0.04 2.99 3.15 2k5qA20 ASP 84 H -0.01 0.04 -0.08 -0.55 8.40 7.80 2k5qA20 ASP 84 HA -0.04 0.15 0.44 -0.75 4.63 4.42 2k5qA20 ASP 84 HB2 -0.01 0.01 0.09 -0.04 2.71 2.76 2k5qA20 ASP 84 HB3 -0.01 -0.05 0.02 -0.04 2.70 2.62 2k5qA20 GLU 85 H -0.04 0.11 -0.77 -0.55 8.60 7.35 2k5qA20 GLU 85 HA -0.04 0.11 0.45 -0.75 4.29 4.06 2k5qA20 GLU 85 HB2 -0.00 0.22 0.02 -0.04 2.09 2.29 2k5qA20 GLU 85 HB3 -0.00 0.01 0.10 -0.04 1.99 2.07 2k5qA20 GLU 85 HG2 0.01 -0.12 -0.01 -0.04 2.34 2.18 2k5qA20 GLU 85 HG3 0.03 -0.11 0.11 -0.04 2.34 2.33 2k5qA20 LEU 86 H -0.13 0.32 -0.59 -0.55 8.37 7.42 2k5qA20 LEU 86 HA -0.29 0.13 0.70 -0.75 4.35 4.14 2k5qA20 LEU 86 HB2 -0.26 0.13 0.15 -0.04 1.64 1.62 2k5qA20 LEU 86 HB3 -0.32 -0.01 0.00 -0.04 1.64 1.27 2k5qA20 LEU 86 HG -0.31 0.07 -0.01 -0.04 1.64 1.35 2k5qA20 LEU 86 HD13 -1.17 -0.02 -0.03 -0.04 0.93 -0.33 2k5qA20 LEU 86 HD23 -0.35 -0.00 -0.15 -0.04 0.89 0.34 2k5qA20 PRO 87 HA -0.09 0.16 0.65 -0.51 4.44 4.65 2k5qA20 PRO 87 HB2 -0.08 -0.15 0.06 -0.04 2.28 2.08 2k5qA20 PRO 87 HB3 -0.08 0.12 0.10 -0.04 2.02 2.11 2k5qA20 PRO 87 HG2 -0.15 -0.10 0.06 -0.04 2.03 1.80 2k5qA20 PRO 87 HG3 -0.12 0.10 0.08 -0.04 2.03 2.05 2k5qA20 PRO 87 HD2 -0.34 0.05 0.26 -0.04 3.68 3.61 2k5qA20 PRO 87 HD3 -0.20 0.35 0.22 -0.04 3.65 3.98 2k5qA20 ALA 88 H -0.06 0.22 0.16 -0.55 8.40 8.17 2k5qA20 ALA 88 HA -0.07 0.11 0.37 -0.75 4.34 4.00 2k5qA20 ALA 88 HB3 -0.04 0.04 0.09 -0.04 1.41 1.45 2k5qA20 LYS 89 H -0.06 0.05 -0.48 -0.55 8.42 7.37 2k5qA20 LYS 89 HA -0.04 0.08 0.29 -0.75 4.32 3.89 2k5qA20 LYS 89 HB2 -0.06 0.01 -0.02 -0.04 1.87 1.77 2k5qA20 LYS 89 HB3 -0.03 0.07 0.02 -0.04 1.79 1.82 2k5qA20 LYS 89 HG2 -0.03 0.05 0.01 -0.04 1.46 1.45 2k5qA20 LYS 89 HG3 -0.04 -0.10 0.02 -0.04 1.46 1.30 2k5qA20 LYS 89 HD2 -0.03 0.00 0.00 -0.04 1.69 1.62 2k5qA20 LYS 89 HD3 -0.02 0.04 -0.00 -0.04 1.68 1.66 2k5qA20 LYS 89 HE2 -0.02 0.02 -0.00 -0.04 2.99 2.95 2k5qA20 LYS 89 HE3 -0.02 -0.03 0.00 -0.04 2.99 2.90 2k5qA20 VAL 90 H -0.10 0.46 -0.39 -0.55 8.24 7.66 2k5qA20 VAL 90 HA -0.03 0.10 0.58 -0.75 4.13 4.03 2k5qA20 VAL 90 HB -0.14 0.05 0.08 -0.04 2.12 2.07 2k5qA20 VAL 90 HG13 -0.03 -0.00 -0.02 -0.04 0.97 0.89 2k5qA20 VAL 90 HG23 -0.27 0.00 0.06 -0.04 0.95 0.71 2k5qA20 LYS 91 H -0.07 0.25 -0.07 -0.55 8.42 7.98 2k5qA20 LYS 91 HA -0.04 0.25 0.54 -0.75 4.32 4.31 2k5qA20 LYS 91 HB2 -0.05 0.03 0.10 -0.04 1.87 1.91 2k5qA20 LYS 91 HB3 -0.04 -0.00 0.09 -0.04 1.79 1.80 2k5qA20 LYS 91 HG2 -0.05 0.08 0.03 -0.04 1.46 1.49 2k5qA20 LYS 91 HG3 -0.08 -0.05 0.03 -0.04 1.46 1.32 2k5qA20 LYS 91 HD2 -0.05 -0.04 0.01 -0.04 1.69 1.57 2k5qA20 LYS 91 HD3 -0.03 0.01 0.02 -0.04 1.68 1.64 2k5qA20 LYS 91 HE2 -0.04 0.01 -0.00 -0.04 2.99 2.92 2k5qA20 LYS 91 HE3 -0.08 0.01 -0.03 -0.04 2.99 2.84 2k5qA20 GLU 92 H -0.04 0.32 -0.30 -0.55 8.60 8.04 2k5qA20 GLU 92 HA -0.02 -0.07 0.37 -0.75 4.29 3.82 2k5qA20 GLU 92 HB2 -0.02 0.22 -0.03 -0.04 2.09 2.22 2k5qA20 GLU 92 HB3 -0.02 0.00 -0.05 -0.04 1.99 1.88 2k5qA20 GLU 92 HG2 -0.03 -0.05 -0.09 -0.04 2.34 2.14 2k5qA20 GLU 92 HG3 -0.03 0.10 -0.22 -0.04 2.34 2.15 2k5qA20 LYS 93 H -0.02 0.11 -0.66 -0.55 8.42 7.29 2k5qA20 LYS 93 HA -0.01 0.23 0.86 -0.75 4.32 4.65 2k5qA20 LYS 93 HB2 0.01 0.05 0.14 -0.04 1.87 2.02 2k5qA20 LYS 93 HB3 0.01 -0.07 -0.04 -0.04 1.79 1.64 2k5qA20 LYS 93 HG2 0.02 0.20 0.11 -0.04 1.46 1.75 2k5qA20 LYS 93 HG3 0.01 -0.00 -0.01 -0.04 1.46 1.42 2k5qA20 LYS 93 HD2 -0.01 -0.19 -0.82 -0.04 1.69 0.63 2k5qA20 LYS 93 HD3 -0.00 0.23 0.03 -0.04 1.68 1.89 2k5qA20 LYS 93 HE2 0.01 -0.06 0.00 -0.04 2.99 2.90 2k5qA20 LYS 93 HE3 -0.00 0.02 -0.05 -0.04 2.99 2.92 2k5qA20 LEU 94 H -0.04 0.46 0.19 -0.55 8.37 8.43 2k5qA20 LEU 94 HA -0.10 0.13 0.83 -0.75 4.35 4.46 2k5qA20 LEU 94 HB2 -0.06 0.02 0.20 -0.04 1.64 1.76 2k5qA20 LEU 94 HB3 -0.12 -0.04 0.08 -0.04 1.64 1.52 2k5qA20 LEU 94 HG -0.31 0.02 -0.02 -0.04 1.64 1.29 2k5qA20 LEU 94 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.83 2k5qA20 LEU 94 HD23 -0.24 -0.02 0.02 -0.04 0.89 0.61 2k5qA20 GLY 95 H -0.05 0.31 -0.07 -0.55 8.43 8.08 2k5qA20 GLY 95 HA2 -0.03 -0.05 0.33 -0.51 4.01 3.75 2k5qA20 GLY 95 HA3 -0.03 0.16 0.88 -0.51 4.01 4.51 2k5qA20 VAL 96 H -0.03 0.56 -0.27 -0.55 8.24 7.96 2k5qA20 VAL 96 HA -0.01 0.08 0.86 -0.75 4.13 4.31 2k5qA20 VAL 96 HB -0.02 0.10 0.02 -0.04 2.12 2.17 2k5qA20 VAL 96 HG13 -0.01 -0.09 0.06 -0.04 0.97 0.90 2k5qA20 VAL 96 HG23 -0.02 0.01 -0.16 -0.04 0.95 0.74 2k5qA20 LYS 97 H -0.01 -0.02 0.14 -0.55 8.42 7.98 2k5qA20 LYS 97 HA -0.01 0.40 0.83 -0.75 4.32 4.78 2k5qA20 LYS 97 HB2 -0.00 -0.10 -0.01 -0.04 1.87 1.71 2k5qA20 LYS 97 HB3 -0.00 0.04 0.10 -0.04 1.79 1.88 2k5qA20 LYS 97 HG2 -0.00 -0.04 -0.02 -0.04 1.46 1.35 2k5qA20 LYS 97 HG3 -0.01 0.16 0.02 -0.04 1.46 1.60 2k5qA20 LYS 97 HD2 -0.01 -0.20 -0.89 -0.04 1.69 0.55 2k5qA20 LYS 97 HD3 -0.00 -0.05 -0.15 -0.04 1.68 1.43 2k5qA20 LYS 97 HE2 -0.01 0.19 -0.14 -0.04 2.99 2.98 2k5qA20 LYS 97 HE3 -0.01 -0.05 -0.18 -0.04 2.99 2.71 2k5qA20 LEU 98 H -0.00 -0.10 0.08 -0.55 8.37 7.80 2k5qA20 LEU 98 HA 0.01 -0.11 0.40 -0.75 4.35 3.89 2k5qA20 LEU 98 HB2 -0.03 0.26 0.03 -0.04 1.64 1.87 2k5qA20 LEU 98 HB3 -0.03 -0.00 0.00 -0.04 1.64 1.57 2k5qA20 LEU 98 HG -0.02 -0.06 -0.01 -0.04 1.64 1.52 2k5qA20 LEU 98 HD13 -0.02 -0.02 -0.22 -0.04 0.93 0.63 2k5qA20 LEU 98 HD23 -0.04 -0.00 -0.06 -0.04 0.89 0.75 2k5qA20 GLU 99 H 0.04 -0.04 0.13 -0.55 8.60 8.18 2k5qA20 GLU 99 HA 0.01 0.30 0.84 -0.75 4.29 4.69 2k5qA20 GLU 99 HB2 0.02 0.03 0.00 -0.04 2.09 2.11 2k5qA20 GLU 99 HB3 0.02 0.02 -0.10 -0.04 1.99 1.89 2k5qA20 GLU 99 HG2 0.05 -0.11 0.14 -0.04 2.34 2.38 2k5qA20 GLU 99 HG3 0.09 0.04 -0.02 -0.04 2.34 2.40 2k5qA20 HIS 100 H 0.13 -0.06 0.16 -0.55 8.41 8.09 2k5qA20 HIS 100 HA 0.03 0.16 0.72 -0.75 4.63 4.78 2k5qA20 HIS 100 HB2 0.01 -0.02 0.08 -0.04 3.26 3.30 2k5qA20 HIS 100 HB3 0.02 -0.02 0.12 -0.04 3.20 3.29 2k5qA20 HIS 100 HD2 0.06 -0.03 -0.31 -0.04 6.97 6.64 2k5qA20 HIS 100 HE1 -0.00 0.01 -0.02 -0.04 7.75 7.69 2k5qA20 HIS 101 H -0.10 0.25 0.15 -0.55 8.41 8.16 2k5qA20 HIS 101 HA -0.00 0.04 0.63 -0.75 4.63 4.55 2k5qA20 HIS 101 HB2 -0.06 0.08 -0.25 -0.04 3.26 2.99 2k5qA20 HIS 101 HB3 -0.10 0.02 -0.08 -0.04 3.20 3.00 2k5qA20 HIS 101 HD2 -0.16 -0.05 0.05 -0.04 6.97 6.76 2k5qA20 HIS 101 HE1 -0.21 -0.07 -0.11 -0.04 7.75 7.32 2k5qA20 HIS 102 H -0.50 0.14 0.13 -0.55 8.41 7.64 2k5qA20 HIS 102 HA -0.41 0.22 0.92 -0.75 4.63 4.60 2k5qA20 HIS 102 HB2 -0.12 -0.04 0.17 -0.04 3.26 3.23 2k5qA20 HIS 102 HB3 -0.09 -0.01 -0.02 -0.04 3.20 3.03 2k5qA20 HIS 102 HD2 -0.00 -0.03 -0.03 -0.04 6.97 6.86 2k5qA20 HIS 102 HE1 -0.04 -0.05 -0.05 -0.04 7.75 7.57 2k5qA20 HIS 103 H 0.03 0.10 0.13 -0.55 8.41 8.13 2k5qA20 HIS 103 HA -0.26 0.19 0.73 -0.75 4.63 4.54 2k5qA20 HIS 103 HB2 0.03 -0.01 -0.02 -0.04 3.26 3.22 2k5qA20 HIS 103 HB3 0.01 0.03 0.07 -0.04 3.20 3.27 2k5qA20 HIS 103 HD2 -0.01 -0.02 0.01 -0.04 6.97 6.90 2k5qA20 HIS 103 HE1 0.06 0.02 -0.05 -0.04 7.75 7.73 2k5qA20 HIS 104 H 0.10 0.16 0.12 -0.55 8.41 8.24 2k5qA20 HIS 104 HA 0.13 0.07 0.74 -0.75 4.63 4.82 2k5qA20 HIS 104 HB2 0.06 0.00 0.18 -0.04 3.26 3.46 2k5qA20 HIS 104 HB3 0.05 0.05 0.01 -0.04 3.20 3.27 2k5qA20 HIS 104 HD2 0.06 -0.01 -0.00 -0.04 6.97 6.97 2k5qA20 HIS 104 HE1 0.01 0.01 -0.00 -0.04 7.75 7.72 2k5qA20 HIS 105 H 0.26 0.15 0.07 -0.55 8.41 8.34 2k5qA20 HIS 105 HA 0.07 0.25 0.69 -0.75 4.63 4.89 2k5qA20 HIS 105 HB2 0.07 0.02 -0.13 -0.04 3.26 3.18 2k5qA20 HIS 105 HB3 0.05 0.02 0.06 -0.04 3.20 3.29 2k5qA20 HIS 105 HD2 0.02 0.01 -0.02 -0.04 6.97 6.94 2k5qA20 HIS 105 HE1 0.01 -0.00 0.01 -0.04 7.75 7.72