============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 7 1.000 -7.268 -17.457 -16.628 -99.200 -91.000 TYR 11 0.840 -10.815 -8.264 -15.717 -99.200 -91.000 PHE 13 1.000 -6.828 -6.415 -25.327 -99.200 -91.000 PHE 27 1.000 -16.350 -3.133 -27.460 -99.200 -91.000 TYR 51 0.840 -28.081 -0.772 -21.878 -99.200 -91.000 PHE 62 1.000 -31.910 -2.911 -25.470 -99.200 -91.000 TYR 64 0.840 -37.759 -12.640 -24.854 -99.200 -91.000 PHE 79 1.000 -43.481 -2.267 -21.617 -99.200 -91.000 PHE 81 1.000 -42.133 2.585 -23.697 -99.200 -91.000 TYR 97 0.840 -28.476 3.403 -35.456 -99.200 -91.000 HIS 100 0.900 -37.696 4.992 -34.665 -99.200 -91.000 PHE 106 1.000 -23.390 10.994 -29.298 -99.200 -91.000 TYR 108 0.840 -30.669 11.009 -27.128 -99.200 -91.000 TYR 111 0.840 -34.463 1.030 -17.223 -99.200 -91.000 PHE 117 1.000 -49.791 9.110 -17.550 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kq7A15 GLY 1 HA2 0.02 -0.05 0.17 -0.51 4.01 3.64 2kq7A15 GLY 1 HA3 0.02 0.00 0.09 -0.51 4.01 3.61 2kq7A15 SER 2 H 0.02 0.09 0.06 -0.55 8.46 8.08 2kq7A15 SER 2 HA 0.02 0.03 0.50 -0.75 4.49 4.29 2kq7A15 SER 2 HB2 0.01 -0.02 0.20 -0.04 3.95 4.10 2kq7A15 SER 2 HB3 0.01 0.03 0.05 -0.04 3.93 3.98 2kq7A15 MET 3 H 0.02 0.16 0.27 -0.55 8.47 8.37 2kq7A15 MET 3 HA 0.01 0.20 0.81 -0.75 4.52 4.79 2kq7A15 MET 3 HB2 0.02 0.19 0.04 -0.04 2.15 2.36 2kq7A15 MET 3 HB3 0.01 -0.08 -0.03 -0.04 2.03 1.89 2kq7A15 MET 3 HG2 0.01 -0.03 0.02 -0.04 2.63 2.59 2kq7A15 MET 3 HG3 0.01 -0.01 0.09 -0.04 2.56 2.61 2kq7A15 MET 3 HE3 0.02 -0.01 -0.02 -0.04 2.10 2.04 2kq7A15 LYS 4 H 0.01 0.18 0.08 -0.55 8.42 8.14 2kq7A15 LYS 4 HA 0.00 0.19 0.95 -0.75 4.32 4.71 2kq7A15 LYS 4 HB2 0.00 -0.01 0.22 -0.04 1.87 2.04 2kq7A15 LYS 4 HB3 0.00 -0.01 0.06 -0.04 1.79 1.80 2kq7A15 LYS 4 HG2 0.00 0.06 -0.11 -0.04 1.46 1.38 2kq7A15 LYS 4 HG3 0.01 -0.02 -0.15 -0.04 1.46 1.25 2kq7A15 LYS 4 HD2 0.00 -0.01 0.02 -0.04 1.69 1.66 2kq7A15 LYS 4 HD3 0.00 -0.01 -0.00 -0.04 1.68 1.62 2kq7A15 LYS 4 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 2kq7A15 LYS 4 HE3 0.00 0.03 -0.04 -0.04 2.99 2.94 2kq7A15 SER 5 H -0.00 0.34 0.01 -0.55 8.46 8.25 2kq7A15 SER 5 HA 0.01 0.03 0.48 -0.75 4.49 4.25 2kq7A15 SER 5 HB2 0.02 0.25 0.18 -0.04 3.95 4.36 2kq7A15 SER 5 HB3 0.00 0.03 -0.21 -0.04 3.93 3.72 2kq7A15 THR 6 H 0.03 0.17 0.19 -0.55 8.28 8.12 2kq7A15 THR 6 HA -0.03 0.25 0.81 -0.75 4.39 4.67 2kq7A15 THR 6 HB 0.01 0.04 0.07 -0.04 4.32 4.40 2kq7A15 THR 6 HG23 0.05 -0.02 0.01 -0.04 1.22 1.22 2kq7A15 PHE 7 H 0.14 0.04 0.10 -0.55 8.34 8.07 2kq7A15 PHE 7 HA -0.05 0.13 0.42 -0.75 4.62 4.37 2kq7A15 PHE 7 HB2 -0.03 0.02 0.13 -0.04 3.15 3.23 2kq7A15 PHE 7 HB3 -0.04 -0.01 0.07 -0.04 3.06 3.04 2kq7A15 PHE 7 HD2 -0.03 -0.00 -0.05 -0.04 7.28 7.16 2kq7A15 PHE 7 HE2 -0.01 0.01 -0.01 -0.04 7.38 7.32 2kq7A15 PHE 7 HZ -0.01 0.02 -0.01 -0.04 7.32 7.28 2kq7A15 LYS 8 H -0.01 0.02 -0.38 -0.55 8.42 7.50 2kq7A15 LYS 8 HA -0.32 0.11 0.47 -0.75 4.32 3.83 2kq7A15 LYS 8 HB2 -0.10 -0.01 -0.05 -0.04 1.87 1.67 2kq7A15 LYS 8 HB3 -0.29 0.11 -0.09 -0.04 1.79 1.49 2kq7A15 LYS 8 HG2 -0.00 0.04 -0.01 -0.04 1.46 1.45 2kq7A15 LYS 8 HG3 0.08 -0.09 -0.06 -0.04 1.46 1.34 2kq7A15 LYS 8 HD2 0.05 -0.01 -0.03 -0.04 1.69 1.67 2kq7A15 LYS 8 HD3 0.02 -0.03 -0.06 -0.04 1.68 1.57 2kq7A15 LYS 8 HE2 0.04 0.03 -0.04 -0.04 2.99 2.97 2kq7A15 LYS 8 HE3 0.01 0.04 -0.05 -0.04 2.99 2.95 2kq7A15 SER 9 H -0.21 0.02 -0.44 -0.55 8.46 7.28 2kq7A15 SER 9 HA -0.37 0.07 0.32 -0.75 4.49 3.75 2kq7A15 SER 9 HB2 -0.11 0.14 0.15 -0.04 3.95 4.09 2kq7A15 SER 9 HB3 -0.08 -0.00 0.05 -0.04 3.93 3.86 2kq7A15 GLU 10 H -0.24 0.21 -0.38 -0.55 8.60 7.65 2kq7A15 GLU 10 HA -0.06 0.04 0.36 -0.75 4.29 3.88 2kq7A15 GLU 10 HB2 -0.26 0.11 0.03 -0.04 2.09 1.93 2kq7A15 GLU 10 HB3 -0.10 -0.05 -0.04 -0.04 1.99 1.76 2kq7A15 GLU 10 HG2 -0.06 -0.01 0.00 -0.04 2.34 2.23 2kq7A15 GLU 10 HG3 -0.10 0.08 0.05 -0.04 2.34 2.33 2kq7A15 TYR 11 H -0.37 0.13 -0.43 -0.55 8.29 7.06 2kq7A15 TYR 11 HA -0.09 -0.01 0.30 -0.75 4.56 4.00 2kq7A15 TYR 11 HB2 -0.04 0.17 -0.20 -0.04 3.06 2.95 2kq7A15 TYR 11 HB3 -0.02 -0.12 0.14 -0.04 2.98 2.94 2kq7A15 TYR 11 HD2 -0.03 -0.02 -0.04 -0.04 7.15 7.03 2kq7A15 TYR 11 HE2 -0.01 -0.07 -0.03 -0.04 6.85 6.71 2kq7A15 PRO 12 HA -0.00 0.05 0.39 -0.51 4.44 4.36 2kq7A15 PRO 12 HB2 -0.05 -0.03 0.08 -0.04 2.28 2.24 2kq7A15 PRO 12 HB3 -0.13 0.03 0.05 -0.04 2.02 1.93 2kq7A15 PRO 12 HG2 -0.13 0.00 0.07 -0.04 2.03 1.93 2kq7A15 PRO 12 HG3 -0.55 0.03 0.04 -0.04 2.03 1.51 2kq7A15 PRO 12 HD2 -0.20 0.08 0.13 -0.04 3.68 3.64 2kq7A15 PRO 12 HD3 -0.40 0.15 0.05 -0.04 3.65 3.41 2kq7A15 PHE 13 H 0.17 0.35 0.35 -0.55 8.34 8.66 2kq7A15 PHE 13 HA -0.02 0.12 0.57 -0.75 4.62 4.53 2kq7A15 PHE 13 HB2 -0.04 0.06 0.06 -0.04 3.15 3.19 2kq7A15 PHE 13 HB3 -0.03 -0.03 0.16 -0.04 3.06 3.12 2kq7A15 PHE 13 HD2 -0.05 -0.03 -0.11 -0.04 7.28 7.05 2kq7A15 PHE 13 HE2 -0.08 -0.00 -0.05 -0.04 7.38 7.21 2kq7A15 PHE 13 HZ -0.07 0.01 -0.03 -0.04 7.32 7.19 2kq7A15 GLU 14 H 0.13 0.05 0.07 -0.55 8.60 8.30 2kq7A15 GLU 14 HA -0.06 0.10 0.38 -0.75 4.29 3.95 2kq7A15 GLU 14 HB2 0.02 0.02 0.06 -0.04 2.09 2.14 2kq7A15 GLU 14 HB3 0.09 0.01 0.11 -0.04 1.99 2.16 2kq7A15 GLU 14 HG2 0.03 -0.11 0.02 -0.04 2.34 2.23 2kq7A15 GLU 14 HG3 0.00 0.03 -0.29 -0.04 2.34 2.04 2kq7A15 LYS 15 H -0.03 -0.07 -0.55 -0.55 8.42 7.22 2kq7A15 LYS 15 HA -0.03 0.04 0.44 -0.75 4.32 4.01 2kq7A15 LYS 15 HB2 -0.01 -0.08 -0.01 -0.04 1.87 1.73 2kq7A15 LYS 15 HB3 -0.01 0.10 -0.13 -0.04 1.79 1.71 2kq7A15 LYS 15 HG2 0.02 0.11 -0.09 -0.04 1.46 1.47 2kq7A15 LYS 15 HG3 0.01 -0.04 0.06 -0.04 1.46 1.44 2kq7A15 LYS 15 HD2 0.06 -0.01 -0.02 -0.04 1.69 1.67 2kq7A15 LYS 15 HD3 0.07 0.00 -0.01 -0.04 1.68 1.70 2kq7A15 LYS 15 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.91 2kq7A15 LYS 15 HE3 0.05 -0.01 -0.01 -0.04 2.99 2.98 2kq7A15 ARG 16 H -0.03 0.08 0.13 -0.55 8.46 8.08 2kq7A15 ARG 16 HA -0.09 0.14 0.58 -0.75 4.34 4.22 2kq7A15 ARG 16 HB2 -0.04 0.02 0.13 -0.04 1.90 1.97 2kq7A15 ARG 16 HB3 -0.02 -0.04 0.10 -0.04 1.80 1.80 2kq7A15 ARG 16 HG2 -0.06 0.05 0.03 -0.04 1.67 1.65 2kq7A15 ARG 16 HG3 -0.04 -0.00 0.00 -0.04 1.67 1.59 2kq7A15 ARG 16 HD2 -0.03 0.02 -0.34 -0.04 3.22 2.83 2kq7A15 ARG 16 HD3 -0.03 0.01 -0.08 -0.04 3.22 3.08 2kq7A15 LYS 17 H -0.06 0.27 0.23 -0.55 8.42 8.30 2kq7A15 LYS 17 HA 0.01 0.19 0.76 -0.75 4.32 4.53 2kq7A15 LYS 17 HB2 0.02 0.19 -0.26 -0.04 1.87 1.77 2kq7A15 LYS 17 HB3 0.00 -0.14 -0.02 -0.04 1.79 1.60 2kq7A15 LYS 17 HG2 0.04 -0.25 0.10 -0.04 1.46 1.32 2kq7A15 LYS 17 HG3 0.05 0.05 0.16 -0.04 1.46 1.68 2kq7A15 LYS 17 HD2 0.16 0.00 0.02 -0.04 1.69 1.83 2kq7A15 LYS 17 HD3 0.12 0.11 -0.05 -0.04 1.68 1.82 2kq7A15 LYS 17 HE2 0.06 0.11 -0.03 -0.04 2.99 3.09 2kq7A15 LYS 17 HE3 0.08 -0.14 0.01 -0.04 2.99 2.90 2kq7A15 ALA 18 H 0.01 0.21 0.16 -0.55 8.40 8.23 2kq7A15 ALA 18 HA -0.00 0.14 0.48 -0.75 4.34 4.20 2kq7A15 ALA 18 HB3 0.01 0.04 0.11 -0.04 1.41 1.53 2kq7A15 GLU 19 H 0.02 0.10 -0.02 -0.55 8.60 8.16 2kq7A15 GLU 19 HA 0.02 0.08 0.36 -0.75 4.29 4.01 2kq7A15 GLU 19 HB2 0.04 0.01 0.10 -0.04 2.09 2.20 2kq7A15 GLU 19 HB3 0.03 0.01 0.04 -0.04 1.99 2.03 2kq7A15 GLU 19 HG2 0.04 0.04 -0.19 -0.04 2.34 2.19 2kq7A15 GLU 19 HG3 0.04 0.00 0.02 -0.04 2.34 2.36 2kq7A15 SER 20 H -0.01 0.06 -0.33 -0.55 8.46 7.63 2kq7A15 SER 20 HA -0.03 0.07 0.32 -0.75 4.49 4.10 2kq7A15 SER 20 HB2 -0.11 0.05 0.09 -0.04 3.95 3.94 2kq7A15 SER 20 HB3 -0.10 0.01 0.09 -0.04 3.93 3.89 2kq7A15 GLU 21 H -0.03 0.25 -0.40 -0.55 8.60 7.88 2kq7A15 GLU 21 HA -0.03 0.05 0.40 -0.75 4.29 3.96 2kq7A15 GLU 21 HB2 -0.01 0.10 0.30 -0.04 2.09 2.43 2kq7A15 GLU 21 HB3 -0.01 -0.02 0.05 -0.04 1.99 1.97 2kq7A15 GLU 21 HG2 -0.03 0.01 0.04 -0.04 2.34 2.32 2kq7A15 GLU 21 HG3 -0.01 -0.04 0.02 -0.04 2.34 2.26 2kq7A15 ARG 22 H 0.00 0.47 0.04 -0.55 8.46 8.43 2kq7A15 ARG 22 HA 0.02 0.02 0.40 -0.75 4.34 4.03 2kq7A15 ARG 22 HB2 0.02 -0.01 0.13 -0.04 1.90 2.00 2kq7A15 ARG 22 HB3 0.03 0.06 0.12 -0.04 1.80 1.97 2kq7A15 ARG 22 HG2 0.03 0.02 -0.11 -0.04 1.67 1.57 2kq7A15 ARG 22 HG3 0.02 -0.02 0.05 -0.04 1.67 1.68 2kq7A15 ARG 22 HD2 0.02 0.00 -0.01 -0.04 3.22 3.19 2kq7A15 ARG 22 HD3 0.02 0.00 -0.01 -0.04 3.22 3.19 2kq7A15 ILE 23 H 0.02 0.59 -0.13 -0.55 8.25 8.18 2kq7A15 ILE 23 HA 0.13 -0.01 0.36 -0.75 4.18 3.90 2kq7A15 ILE 23 HB -0.02 0.08 0.05 -0.04 1.89 1.96 2kq7A15 ILE 23 HG12 0.04 0.13 0.07 -0.04 1.49 1.69 2kq7A15 ILE 23 HG13 0.03 -0.05 -0.07 -0.04 1.21 1.08 2kq7A15 ILE 23 HG23 -0.18 -0.01 -0.06 -0.04 0.93 0.63 2kq7A15 ILE 23 HD13 0.13 -0.01 -0.02 -0.04 0.88 0.94 2kq7A15 ALA 24 H -0.00 0.43 -0.48 -0.55 8.40 7.80 2kq7A15 ALA 24 HA -0.01 -0.01 0.36 -0.75 4.34 3.92 2kq7A15 ALA 24 HB3 -0.01 0.04 0.15 -0.04 1.41 1.55 2kq7A15 ASP 25 H 0.04 0.36 -0.18 -0.55 8.40 8.07 2kq7A15 ASP 25 HA 0.05 0.12 0.64 -0.75 4.63 4.69 2kq7A15 ASP 25 HB2 0.02 -0.01 0.06 -0.04 2.71 2.74 2kq7A15 ASP 25 HB3 0.03 0.03 0.01 -0.04 2.70 2.73 2kq7A15 ARG 26 H 0.10 0.47 -0.05 -0.55 8.46 8.43 2kq7A15 ARG 26 HA 0.05 -0.03 0.34 -0.75 4.34 3.95 2kq7A15 ARG 26 HB2 0.12 0.13 0.04 -0.04 1.90 2.15 2kq7A15 ARG 26 HB3 0.32 0.04 -0.04 -0.04 1.80 2.09 2kq7A15 ARG 26 HG2 0.01 -0.02 -0.01 -0.04 1.67 1.62 2kq7A15 ARG 26 HG3 0.04 -0.05 0.00 -0.04 1.67 1.62 2kq7A15 ARG 26 HD2 0.08 -0.04 -0.11 -0.04 3.22 3.11 2kq7A15 ARG 26 HD3 0.12 0.01 -0.06 -0.04 3.22 3.26 2kq7A15 PHE 27 H 0.32 0.36 -0.68 -0.55 8.34 7.79 2kq7A15 PHE 27 HA -0.01 0.07 0.62 -0.75 4.62 4.55 2kq7A15 PHE 27 HB2 0.01 0.17 0.06 -0.04 3.15 3.35 2kq7A15 PHE 27 HB3 0.00 -0.07 0.18 -0.04 3.06 3.14 2kq7A15 PHE 27 HD2 -0.00 -0.02 -0.11 -0.04 7.28 7.11 2kq7A15 PHE 27 HE2 -0.01 -0.03 -0.05 -0.04 7.38 7.24 2kq7A15 PHE 27 HZ -0.02 -0.02 -0.04 -0.04 7.32 7.20 2kq7A15 LYS 28 H 0.05 0.45 -0.65 -0.55 8.42 7.72 2kq7A15 LYS 28 HA 0.03 0.05 0.76 -0.75 4.32 4.41 2kq7A15 LYS 28 HB2 0.04 0.13 0.09 -0.04 1.87 2.09 2kq7A15 LYS 28 HB3 0.03 -0.09 0.03 -0.04 1.79 1.72 2kq7A15 LYS 28 HG2 0.06 -0.01 0.01 -0.04 1.46 1.48 2kq7A15 LYS 28 HG3 0.09 0.04 -0.54 -0.04 1.46 1.01 2kq7A15 LYS 28 HD2 0.04 -0.04 0.02 -0.04 1.69 1.66 2kq7A15 LYS 28 HD3 0.03 -0.09 -0.00 -0.04 1.68 1.58 2kq7A15 LYS 28 HE2 0.04 -0.05 0.01 -0.04 2.99 2.94 2kq7A15 LYS 28 HE3 0.04 0.26 0.03 -0.04 2.99 3.28 2kq7A15 ASN 29 H -0.00 0.15 0.13 -0.55 8.53 8.26 2kq7A15 ASN 29 HA -0.01 0.04 0.35 -0.75 4.76 4.39 2kq7A15 ASN 29 HB2 -0.00 0.15 -0.24 -0.04 2.88 2.75 2kq7A15 ASN 29 HB3 -0.01 -0.05 0.26 -0.04 2.79 2.96 2kq7A15 ASN 29 HD21 0.00 0.03 0.07 -0.04 7.03 7.10 2kq7A15 ASN 29 HD22 0.01 -0.01 0.04 -0.04 7.74 7.73 2kq7A15 ARG 30 H -0.06 0.02 -0.27 -0.55 8.46 7.60 2kq7A15 ARG 30 HA -0.10 0.04 0.88 -0.75 4.34 4.40 2kq7A15 ARG 30 HB2 -0.15 0.13 -0.03 -0.04 1.90 1.81 2kq7A15 ARG 30 HB3 -0.10 0.16 -0.13 -0.04 1.80 1.68 2kq7A15 ARG 30 HG2 -0.13 -0.04 -0.30 -0.04 1.67 1.15 2kq7A15 ARG 30 HG3 -0.22 -0.03 -0.20 -0.04 1.67 1.19 2kq7A15 ARG 30 HD2 -0.11 0.24 -0.09 -0.04 3.22 3.22 2kq7A15 ARG 30 HD3 -0.06 -0.19 -0.43 -0.04 3.22 2.50 2kq7A15 ILE 31 H -0.20 0.64 0.16 -0.55 8.25 8.30 2kq7A15 ILE 31 HA -0.38 0.24 0.88 -0.75 4.18 4.17 2kq7A15 ILE 31 HB -0.63 -0.01 -0.12 -0.04 1.89 1.09 2kq7A15 ILE 31 HG12 -0.24 -0.03 -0.22 -0.04 1.49 0.96 2kq7A15 ILE 31 HG13 -0.25 0.07 0.15 -0.04 1.21 1.14 2kq7A15 ILE 31 HG23 -0.96 -0.00 -0.18 -0.04 0.93 -0.25 2kq7A15 ILE 31 HD13 -0.22 -0.02 -0.18 -0.04 0.88 0.42 2kq7A15 PRO 32 HA -0.10 0.06 0.43 -0.51 4.44 4.32 2kq7A15 PRO 32 HB2 0.03 -0.01 0.07 -0.04 2.28 2.33 2kq7A15 PRO 32 HB3 -0.05 0.01 0.03 -0.04 2.02 1.98 2kq7A15 PRO 32 HG2 -0.02 0.00 0.11 -0.04 2.03 2.08 2kq7A15 PRO 32 HG3 -0.04 0.04 0.04 -0.04 2.03 2.03 2kq7A15 PRO 32 HD2 -0.18 0.12 0.19 -0.04 3.68 3.76 2kq7A15 PRO 32 HD3 -0.13 0.21 -0.04 -0.04 3.65 3.66 2kq7A15 VAL 33 H -0.07 0.40 0.40 -0.55 8.24 8.42 2kq7A15 VAL 33 HA -0.03 0.19 0.93 -0.75 4.13 4.46 2kq7A15 VAL 33 HB -0.03 -0.03 -0.09 -0.04 2.12 1.93 2kq7A15 VAL 33 HG13 -0.12 0.04 -0.21 -0.04 0.97 0.64 2kq7A15 VAL 33 HG23 -0.10 0.01 0.03 -0.04 0.95 0.86 2kq7A15 ILE 34 H -0.02 0.37 0.22 -0.55 8.25 8.27 2kq7A15 ILE 34 HA -0.02 0.22 1.06 -0.75 4.18 4.68 2kq7A15 ILE 34 HB -0.04 -0.03 -0.04 -0.04 1.89 1.74 2kq7A15 ILE 34 HG12 0.02 0.03 -0.24 -0.04 1.49 1.26 2kq7A15 ILE 34 HG13 0.01 0.13 0.04 -0.04 1.21 1.34 2kq7A15 ILE 34 HG23 0.01 0.04 0.16 -0.04 0.93 1.10 2kq7A15 ILE 34 HD13 -0.03 -0.03 -0.05 -0.04 0.88 0.73 2kq7A15 CYS 35 H -0.22 0.30 0.17 -0.55 8.50 8.20 2kq7A15 CYS 35 HA -0.09 0.26 0.73 -0.75 4.58 4.72 2kq7A15 CYS 35 HB2 -1.29 -0.03 0.05 -0.04 2.97 1.66 2kq7A15 CYS 35 HB3 -0.19 0.04 0.04 -0.04 2.97 2.82 2kq7A15 GLU 36 H 0.09 0.48 0.50 -0.55 8.60 9.11 2kq7A15 GLU 36 HA 0.06 0.20 0.88 -0.75 4.29 4.68 2kq7A15 GLU 36 HB2 0.06 -0.01 0.05 -0.04 2.09 2.15 2kq7A15 GLU 36 HB3 0.02 -0.04 0.05 -0.04 1.99 1.97 2kq7A15 GLU 36 HG2 0.05 -0.00 -0.01 -0.04 2.34 2.34 2kq7A15 GLU 36 HG3 0.09 0.06 -0.23 -0.04 2.34 2.22 2kq7A15 LYS 37 H 0.01 0.17 0.14 -0.55 8.42 8.18 2kq7A15 LYS 37 HA -0.21 0.17 1.02 -0.75 4.32 4.55 2kq7A15 LYS 37 HB2 0.05 -0.03 -0.01 -0.04 1.87 1.84 2kq7A15 LYS 37 HB3 -0.01 -0.01 0.18 -0.04 1.79 1.90 2kq7A15 LYS 37 HG2 -0.12 0.10 -0.08 -0.04 1.46 1.33 2kq7A15 LYS 37 HG3 -0.01 0.00 -0.03 -0.04 1.46 1.39 2kq7A15 LYS 37 HD2 0.02 -0.10 0.03 -0.04 1.69 1.60 2kq7A15 LYS 37 HD3 -0.02 0.01 0.00 -0.04 1.68 1.63 2kq7A15 LYS 37 HE2 -0.04 0.09 -0.06 -0.04 2.99 2.94 2kq7A15 LYS 37 HE3 0.01 -0.05 -0.02 -0.04 2.99 2.90 2kq7A15 ALA 38 H -0.24 0.20 0.09 -0.55 8.40 7.91 2kq7A15 ALA 38 HA -0.09 0.01 0.29 -0.75 4.34 3.80 2kq7A15 ALA 38 HB3 -0.13 -0.01 0.01 -0.04 1.41 1.24 2kq7A15 GLU 39 H -0.08 0.05 0.13 -0.55 8.60 8.15 2kq7A15 GLU 39 HA -0.06 0.22 0.65 -0.75 4.29 4.34 2kq7A15 GLU 39 HB2 -0.06 0.02 0.04 -0.04 2.09 2.05 2kq7A15 GLU 39 HB3 -0.06 0.02 0.09 -0.04 1.99 2.00 2kq7A15 GLU 39 HG2 -0.08 -0.07 0.14 -0.04 2.34 2.29 2kq7A15 GLU 39 HG3 -0.09 0.04 -0.04 -0.04 2.34 2.21 2kq7A15 LYS 40 H -0.08 0.02 -0.02 -0.55 8.42 7.79 2kq7A15 LYS 40 HA -0.06 0.23 0.91 -0.75 4.32 4.65 2kq7A15 LYS 40 HB2 -0.10 -0.04 -0.02 -0.04 1.87 1.67 2kq7A15 LYS 40 HB3 -0.07 -0.01 0.12 -0.04 1.79 1.78 2kq7A15 LYS 40 HG2 -0.06 0.07 0.01 -0.04 1.46 1.43 2kq7A15 LYS 40 HG3 -0.10 -0.01 -0.03 -0.04 1.46 1.27 2kq7A15 LYS 40 HD2 -0.03 -0.00 -0.36 -0.04 1.69 1.26 2kq7A15 LYS 40 HD3 -0.03 0.02 -0.10 -0.04 1.68 1.53 2kq7A15 LYS 40 HE2 0.00 0.00 -0.06 -0.04 2.99 2.89 2kq7A15 LYS 40 HE3 -0.06 0.01 -0.04 -0.04 2.99 2.86 2kq7A15 SER 41 H -0.05 0.36 -0.05 -0.55 8.46 8.17 2kq7A15 SER 41 HA -0.04 0.02 0.51 -0.75 4.49 4.22 2kq7A15 SER 41 HB2 -0.10 -0.04 -0.00 -0.04 3.95 3.77 2kq7A15 SER 41 HB3 -0.09 0.04 0.11 -0.04 3.93 3.94 2kq7A15 ASP 42 H -0.02 0.14 0.10 -0.55 8.40 8.07 2kq7A15 ASP 42 HA -0.01 0.13 0.46 -0.75 4.63 4.45 2kq7A15 ASP 42 HB2 -0.00 -0.02 0.07 -0.04 2.71 2.72 2kq7A15 ASP 42 HB3 0.00 0.04 0.10 -0.04 2.70 2.80 2kq7A15 ILE 43 H -0.03 -0.16 -0.48 -0.55 8.25 7.03 2kq7A15 ILE 43 HA 0.03 0.13 0.48 -0.75 4.18 4.07 2kq7A15 ILE 43 HB -0.00 -0.21 0.04 -0.04 1.89 1.68 2kq7A15 ILE 43 HG12 0.27 0.28 -0.12 -0.04 1.49 1.88 2kq7A15 ILE 43 HG13 0.08 0.01 0.00 -0.04 1.21 1.26 2kq7A15 ILE 43 HG23 -0.09 0.02 -0.14 -0.04 0.93 0.69 2kq7A15 ILE 43 HD13 0.20 -0.05 -0.17 -0.04 0.88 0.82 2kq7A15 PRO 44 HA 0.05 -0.01 0.43 -0.51 4.44 4.40 2kq7A15 PRO 44 HB2 0.05 0.11 0.02 -0.04 2.28 2.41 2kq7A15 PRO 44 HB3 0.03 -0.03 0.12 -0.04 2.02 2.10 2kq7A15 PRO 44 HG2 0.05 0.09 0.10 -0.04 2.03 2.24 2kq7A15 PRO 44 HG3 0.03 0.03 0.10 -0.04 2.03 2.14 2kq7A15 PRO 44 HD2 0.07 0.02 0.21 -0.04 3.68 3.94 2kq7A15 PRO 44 HD3 0.03 0.18 0.25 -0.04 3.65 4.08 2kq7A15 GLU 45 H 0.07 0.02 0.13 -0.55 8.60 8.27 2kq7A15 GLU 45 HA 0.22 0.07 0.32 -0.75 4.29 4.14 2kq7A15 GLU 45 HB2 0.09 -0.02 0.16 -0.04 2.09 2.28 2kq7A15 GLU 45 HB3 0.06 -0.02 0.15 -0.04 1.99 2.14 2kq7A15 GLU 45 HG2 0.05 -0.06 -0.22 -0.04 2.34 2.07 2kq7A15 GLU 45 HG3 0.06 0.20 -0.21 -0.04 2.34 2.35 2kq7A15 ILE 46 H 0.12 0.11 0.16 -0.55 8.25 8.10 2kq7A15 ILE 46 HA 0.01 0.27 0.89 -0.75 4.18 4.59 2kq7A15 ILE 46 HB 0.08 0.06 0.08 -0.04 1.89 2.07 2kq7A15 ILE 46 HG12 -0.07 -0.06 -0.18 -0.04 1.49 1.14 2kq7A15 ILE 46 HG13 -0.36 -0.03 -0.09 -0.04 1.21 0.69 2kq7A15 ILE 46 HG23 0.09 -0.03 -0.05 -0.04 0.93 0.89 2kq7A15 ILE 46 HD13 -0.42 0.04 -0.15 -0.04 0.88 0.31 2kq7A15 ASP 47 H 0.02 0.27 0.08 -0.55 8.40 8.22 2kq7A15 ASP 47 HA 0.03 0.14 0.69 -0.75 4.63 4.75 2kq7A15 ASP 47 HB2 0.02 0.03 0.07 -0.04 2.71 2.79 2kq7A15 ASP 47 HB3 0.01 0.04 0.19 -0.04 2.70 2.90 2kq7A15 LYS 48 H 0.08 0.37 -0.58 -0.55 8.42 7.73 2kq7A15 LYS 48 HA 0.05 0.05 0.49 -0.75 4.32 4.16 2kq7A15 LYS 48 HB2 0.01 0.09 -0.36 -0.04 1.87 1.56 2kq7A15 LYS 48 HB3 0.13 0.00 -0.20 -0.04 1.79 1.69 2kq7A15 LYS 48 HG2 0.04 -0.17 0.01 -0.04 1.46 1.30 2kq7A15 LYS 48 HG3 -0.01 0.03 0.10 -0.04 1.46 1.54 2kq7A15 LYS 48 HD2 -0.22 -0.02 -0.07 -0.04 1.69 1.35 2kq7A15 LYS 48 HD3 -0.29 0.05 -0.12 -0.04 1.68 1.28 2kq7A15 LYS 48 HE2 -0.07 0.09 0.09 -0.04 2.99 3.06 2kq7A15 LYS 48 HE3 -0.06 -0.01 0.03 -0.04 2.99 2.90 2kq7A15 ARG 49 H 0.08 0.10 0.08 -0.55 8.46 8.16 2kq7A15 ARG 49 HA 0.10 0.27 0.96 -0.75 4.34 4.91 2kq7A15 ARG 49 HB2 0.05 -0.09 0.19 -0.04 1.90 2.01 2kq7A15 ARG 49 HB3 0.04 0.02 0.04 -0.04 1.80 1.86 2kq7A15 ARG 49 HG2 0.04 0.07 -0.02 -0.04 1.67 1.72 2kq7A15 ARG 49 HG3 0.04 -0.03 -0.19 -0.04 1.67 1.46 2kq7A15 ARG 49 HD2 0.02 -0.01 -0.00 -0.04 3.22 3.19 2kq7A15 ARG 49 HD3 0.02 0.01 -0.02 -0.04 3.22 3.19 2kq7A15 LYS 50 H 0.06 0.05 0.16 -0.55 8.42 8.14 2kq7A15 LYS 50 HA 0.08 0.14 0.55 -0.75 4.32 4.34 2kq7A15 LYS 50 HB2 0.03 -0.04 0.16 -0.04 1.87 1.97 2kq7A15 LYS 50 HB3 -0.00 0.02 -0.07 -0.04 1.79 1.70 2kq7A15 LYS 50 HG2 0.02 0.05 -0.02 -0.04 1.46 1.47 2kq7A15 LYS 50 HG3 0.02 -0.04 0.02 -0.04 1.46 1.42 2kq7A15 LYS 50 HD2 0.00 0.01 -0.03 -0.04 1.69 1.63 2kq7A15 LYS 50 HD3 0.02 0.02 -0.02 -0.04 1.68 1.66 2kq7A15 LYS 50 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 2kq7A15 LYS 50 HE3 0.03 -0.02 0.03 -0.04 2.99 2.98 2kq7A15 TYR 51 H 0.16 0.56 0.30 -0.55 8.29 8.75 2kq7A15 TYR 51 HA -0.03 0.14 0.82 -0.75 4.56 4.73 2kq7A15 TYR 51 HB2 -0.03 0.20 0.08 -0.04 3.06 3.26 2kq7A15 TYR 51 HB3 -0.13 -0.06 -0.02 -0.04 2.98 2.73 2kq7A15 TYR 51 HD2 0.11 0.01 -0.38 -0.04 7.15 6.84 2kq7A15 TYR 51 HE2 0.16 0.02 -0.18 -0.04 6.85 6.80 2kq7A15 LEU 52 H -0.12 0.24 -0.01 -0.55 8.37 7.93 2kq7A15 LEU 52 HA -0.19 0.04 0.39 -0.75 4.35 3.84 2kq7A15 LEU 52 HB2 -0.17 0.01 0.10 -0.04 1.64 1.53 2kq7A15 LEU 52 HB3 -0.16 -0.00 0.12 -0.04 1.64 1.56 2kq7A15 LEU 52 HG -0.58 -0.01 -0.09 -0.04 1.64 0.92 2kq7A15 LEU 52 HD13 -0.40 0.01 -0.15 -0.04 0.93 0.35 2kq7A15 LEU 52 HD23 -0.62 -0.01 -0.10 -0.04 0.89 0.12 2kq7A15 VAL 53 H -0.16 0.37 0.31 -0.55 8.24 8.20 2kq7A15 VAL 53 HA -0.15 0.17 0.90 -0.75 4.13 4.30 2kq7A15 VAL 53 HB -0.24 0.12 0.18 -0.04 2.12 2.14 2kq7A15 VAL 53 HG13 -0.24 -0.01 -0.04 -0.04 0.97 0.64 2kq7A15 VAL 53 HG23 -0.37 0.05 -0.16 -0.04 0.95 0.43 2kq7A15 PRO 54 HA -0.08 0.20 0.49 -0.51 4.44 4.54 2kq7A15 PRO 54 HB2 -0.03 -0.17 0.01 -0.04 2.28 2.04 2kq7A15 PRO 54 HB3 -0.04 0.15 0.10 -0.04 2.02 2.19 2kq7A15 PRO 54 HG2 -0.04 -0.10 -0.00 -0.04 2.03 1.84 2kq7A15 PRO 54 HG3 -0.03 0.10 0.04 -0.04 2.03 2.10 2kq7A15 PRO 54 HD2 -0.09 0.04 0.24 -0.04 3.68 3.84 2kq7A15 PRO 54 HD3 -0.07 0.30 0.18 -0.04 3.65 4.02 2kq7A15 ALA 55 H -0.06 0.36 0.25 -0.55 8.40 8.41 2kq7A15 ALA 55 HA -0.07 0.05 0.47 -0.75 4.34 4.03 2kq7A15 ALA 55 HB3 -0.03 0.06 0.18 -0.04 1.41 1.58 2kq7A15 ASP 56 H -0.03 0.03 -0.58 -0.55 8.40 7.28 2kq7A15 ASP 56 HA -0.00 0.20 0.79 -0.75 4.63 4.87 2kq7A15 ASP 56 HB2 -0.00 0.03 -0.02 -0.04 2.71 2.68 2kq7A15 ASP 56 HB3 -0.00 0.01 0.02 -0.04 2.70 2.68 2kq7A15 LEU 57 H -0.03 0.40 -0.35 -0.55 8.37 7.84 2kq7A15 LEU 57 HA 0.01 0.10 0.70 -0.75 4.35 4.40 2kq7A15 LEU 57 HB2 -0.06 0.18 0.14 -0.04 1.64 1.85 2kq7A15 LEU 57 HB3 -0.07 -0.07 0.02 -0.04 1.64 1.48 2kq7A15 LEU 57 HG -0.08 0.05 0.02 -0.04 1.64 1.58 2kq7A15 LEU 57 HD13 0.10 -0.07 -0.05 -0.04 0.93 0.87 2kq7A15 LEU 57 HD23 0.01 0.00 0.00 -0.04 0.89 0.87 2kq7A15 THR 58 H 0.05 0.16 0.22 -0.55 8.28 8.17 2kq7A15 THR 58 HA 0.04 0.11 0.95 -0.75 4.39 4.73 2kq7A15 THR 58 HB 0.04 0.23 0.05 -0.04 4.32 4.61 2kq7A15 THR 58 HG23 0.03 0.04 -0.09 -0.04 1.22 1.16 2kq7A15 VAL 59 H 0.05 0.67 0.23 -0.55 8.24 8.64 2kq7A15 VAL 59 HA 0.14 0.04 0.36 -0.75 4.13 3.92 2kq7A15 VAL 59 HB 0.02 -0.02 0.14 -0.04 2.12 2.21 2kq7A15 VAL 59 HG13 -0.00 0.02 -0.14 -0.04 0.97 0.80 2kq7A15 VAL 59 HG23 0.02 -0.01 -0.00 -0.04 0.95 0.92 2kq7A15 GLY 60 H 0.05 0.27 -0.05 -0.55 8.43 8.15 2kq7A15 GLY 60 HA2 -0.05 0.11 0.44 -0.51 4.01 4.00 2kq7A15 GLY 60 HA3 0.07 0.07 0.32 -0.51 4.01 3.96 2kq7A15 GLN 61 H 0.13 0.07 -0.23 -0.55 8.47 7.90 2kq7A15 GLN 61 HA 0.25 0.09 0.46 -0.75 4.36 4.41 2kq7A15 GLN 61 HB2 0.10 -0.08 0.20 -0.04 2.15 2.33 2kq7A15 GLN 61 HB3 0.12 0.04 0.08 -0.04 2.02 2.21 2kq7A15 GLN 61 HG2 0.08 0.03 0.04 -0.04 2.40 2.50 2kq7A15 GLN 61 HG3 0.08 0.01 0.07 -0.04 2.39 2.51 2kq7A15 GLN 61 HE21 0.02 0.04 0.03 -0.04 6.97 7.02 2kq7A15 GLN 61 HE22 0.02 0.00 0.02 -0.04 7.69 7.70 2kq7A15 PHE 62 H 0.24 0.64 -0.06 -0.55 8.34 8.61 2kq7A15 PHE 62 HA 0.05 0.04 0.37 -0.75 4.62 4.33 2kq7A15 PHE 62 HB2 0.04 -0.03 0.00 -0.04 3.15 3.12 2kq7A15 PHE 62 HB3 0.03 0.08 0.09 -0.04 3.06 3.22 2kq7A15 PHE 62 HD2 0.06 -0.02 -0.02 -0.04 7.28 7.25 2kq7A15 PHE 62 HE2 0.20 0.01 -0.13 -0.04 7.38 7.42 2kq7A15 PHE 62 HZ 0.07 0.02 -0.16 -0.04 7.32 7.21 2kq7A15 VAL 63 H 0.04 0.54 -0.13 -0.55 8.24 8.13 2kq7A15 VAL 63 HA -0.30 0.03 0.40 -0.75 4.13 3.51 2kq7A15 VAL 63 HB -0.15 0.05 0.16 -0.04 2.12 2.14 2kq7A15 VAL 63 HG13 -0.11 -0.03 0.08 -0.04 0.97 0.86 2kq7A15 VAL 63 HG23 -0.11 -0.09 0.10 -0.04 0.95 0.81 2kq7A15 TYR 64 H 0.08 0.40 -0.27 -0.55 8.29 7.94 2kq7A15 TYR 64 HA -0.00 0.05 0.44 -0.75 4.56 4.29 2kq7A15 TYR 64 HB2 0.03 0.09 0.30 -0.04 3.06 3.43 2kq7A15 TYR 64 HB3 0.02 -0.03 0.00 -0.04 2.98 2.92 2kq7A15 TYR 64 HD2 0.01 -0.02 -0.07 -0.04 7.15 7.04 2kq7A15 TYR 64 HE2 0.01 -0.03 -0.01 -0.04 6.85 6.77 2kq7A15 VAL 65 H 0.16 0.56 -0.06 -0.55 8.24 8.35 2kq7A15 VAL 65 HA 0.07 0.04 0.45 -0.75 4.13 3.93 2kq7A15 VAL 65 HB 0.06 -0.03 0.01 -0.04 2.12 2.12 2kq7A15 VAL 65 HG13 0.08 -0.00 0.03 -0.04 0.97 1.03 2kq7A15 VAL 65 HG23 0.18 0.05 0.06 -0.04 0.95 1.21 2kq7A15 ILE 66 H -0.02 0.42 -0.34 -0.55 8.25 7.76 2kq7A15 ILE 66 HA -0.04 -0.01 0.31 -0.75 4.18 3.69 2kq7A15 ILE 66 HB -0.22 0.14 0.15 -0.04 1.89 1.92 2kq7A15 ILE 66 HG12 -0.30 0.03 -0.02 -0.04 1.49 1.15 2kq7A15 ILE 66 HG13 -0.68 -0.07 -0.13 -0.04 1.21 0.29 2kq7A15 ILE 66 HG23 -0.14 -0.01 -0.29 -0.04 0.93 0.45 2kq7A15 ILE 66 HD13 -0.09 -0.02 -0.09 -0.04 0.88 0.64 2kq7A15 ARG 67 H -0.01 0.41 -0.46 -0.55 8.46 7.85 2kq7A15 ARG 67 HA -0.02 0.01 0.36 -0.75 4.34 3.93 2kq7A15 ARG 67 HB2 0.02 0.03 0.15 -0.04 1.90 2.05 2kq7A15 ARG 67 HB3 0.05 0.07 0.09 -0.04 1.80 1.97 2kq7A15 ARG 67 HG2 0.01 0.08 0.05 -0.04 1.67 1.77 2kq7A15 ARG 67 HG3 0.01 -0.04 0.04 -0.04 1.67 1.65 2kq7A15 ARG 67 HD2 0.04 0.04 -0.11 -0.04 3.22 3.15 2kq7A15 ARG 67 HD3 0.07 -0.07 0.00 -0.04 3.22 3.18 2kq7A15 LYS 68 H 0.02 0.39 -0.26 -0.55 8.42 8.01 2kq7A15 LYS 68 HA 0.01 0.07 0.55 -0.75 4.32 4.20 2kq7A15 LYS 68 HB2 0.02 -0.01 0.12 -0.04 1.87 1.96 2kq7A15 LYS 68 HB3 0.01 0.07 0.04 -0.04 1.79 1.87 2kq7A15 LYS 68 HG2 0.01 -0.04 0.02 -0.04 1.46 1.41 2kq7A15 LYS 68 HG3 0.00 -0.01 0.14 -0.04 1.46 1.55 2kq7A15 LYS 68 HD2 0.01 0.04 0.01 -0.04 1.69 1.70 2kq7A15 LYS 68 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 2kq7A15 LYS 68 HE2 0.01 -0.03 0.00 -0.04 2.99 2.92 2kq7A15 LYS 68 HE3 0.01 0.00 0.02 -0.04 2.99 2.97 2kq7A15 ARG 69 H -0.02 0.35 -0.39 -0.55 8.46 7.85 2kq7A15 ARG 69 HA -0.03 0.06 0.51 -0.75 4.34 4.14 2kq7A15 ARG 69 HB2 -0.03 0.00 0.09 -0.04 1.90 1.92 2kq7A15 ARG 69 HB3 -0.05 0.03 -0.04 -0.04 1.80 1.69 2kq7A15 ARG 69 HG2 -0.06 0.00 0.01 -0.04 1.67 1.58 2kq7A15 ARG 69 HG3 -0.11 -0.05 -0.06 -0.04 1.67 1.42 2kq7A15 ARG 69 HD2 -0.11 -0.03 -0.09 -0.04 3.22 2.95 2kq7A15 ARG 69 HD3 -0.01 0.02 -0.07 -0.04 3.22 3.12 2kq7A15 ILE 70 H -0.03 0.26 -0.34 -0.55 8.25 7.59 2kq7A15 ILE 70 HA -0.02 0.21 0.84 -0.75 4.18 4.46 2kq7A15 ILE 70 HB -0.02 -0.05 0.02 -0.04 1.89 1.80 2kq7A15 ILE 70 HG12 -0.15 0.01 -0.32 -0.04 1.49 0.99 2kq7A15 ILE 70 HG13 -0.11 0.23 -0.08 -0.04 1.21 1.21 2kq7A15 ILE 70 HG23 0.02 0.02 0.06 -0.04 0.93 0.99 2kq7A15 ILE 70 HD13 -0.22 0.00 -0.13 -0.04 0.88 0.49 2kq7A15 MET 71 H -0.01 0.15 -0.38 -0.55 8.47 7.69 2kq7A15 MET 71 HA 0.00 0.01 0.29 -0.75 4.52 4.07 2kq7A15 MET 71 HB2 0.01 0.12 0.02 -0.04 2.15 2.25 2kq7A15 MET 71 HB3 0.01 -0.08 0.13 -0.04 2.03 2.05 2kq7A15 MET 71 HG2 0.00 0.10 -0.11 -0.04 2.63 2.58 2kq7A15 MET 71 HG3 0.00 0.02 -0.42 -0.04 2.56 2.12 2kq7A15 MET 71 HE3 0.01 -0.01 -0.05 -0.04 2.10 2.01 2kq7A15 LEU 72 H -0.00 0.21 -0.40 -0.55 8.37 7.63 2kq7A15 LEU 72 HA 0.01 0.06 0.46 -0.75 4.35 4.13 2kq7A15 LEU 72 HB2 -0.00 -0.04 0.05 -0.04 1.64 1.60 2kq7A15 LEU 72 HB3 0.00 -0.02 0.06 -0.04 1.64 1.65 2kq7A15 LEU 72 HG -0.00 -0.11 -0.15 -0.04 1.64 1.33 2kq7A15 LEU 72 HD13 0.01 0.03 -0.17 -0.04 0.93 0.76 2kq7A15 LEU 72 HD23 0.01 -0.00 -0.03 -0.04 0.89 0.83 2kq7A15 PRO 73 HA 0.01 0.11 0.43 -0.51 4.44 4.48 2kq7A15 PRO 73 HB2 0.01 -0.17 0.13 -0.04 2.28 2.21 2kq7A15 PRO 73 HB3 0.01 0.07 0.17 -0.04 2.02 2.23 2kq7A15 PRO 73 HG2 0.01 -0.11 0.08 -0.04 2.03 1.97 2kq7A15 PRO 73 HG3 0.01 0.05 0.12 -0.04 2.03 2.17 2kq7A15 PRO 73 HD2 0.01 0.04 0.25 -0.04 3.68 3.93 2kq7A15 PRO 73 HD3 0.01 0.33 0.33 -0.04 3.65 4.27 2kq7A15 PRO 74 HA 0.03 0.16 0.39 -0.51 4.44 4.51 2kq7A15 PRO 74 HB2 0.02 0.01 0.03 -0.04 2.28 2.31 2kq7A15 PRO 74 HB3 0.03 0.03 0.11 -0.04 2.02 2.14 2kq7A15 PRO 74 HG2 0.02 0.01 0.02 -0.04 2.03 2.04 2kq7A15 PRO 74 HG3 0.02 0.03 0.07 -0.04 2.03 2.10 2kq7A15 PRO 74 HD2 0.01 0.07 0.23 -0.04 3.68 3.96 2kq7A15 PRO 74 HD3 0.02 0.17 0.19 -0.04 3.65 3.99 2kq7A15 GLU 75 H 0.02 0.02 -0.54 -0.55 8.60 7.55 2kq7A15 GLU 75 HA 0.02 0.05 0.43 -0.75 4.29 4.03 2kq7A15 GLU 75 HB2 0.01 0.02 0.02 -0.04 2.09 2.10 2kq7A15 GLU 75 HB3 0.01 -0.00 0.01 -0.04 1.99 1.97 2kq7A15 GLU 75 HG2 0.01 -0.05 0.01 -0.04 2.34 2.27 2kq7A15 GLU 75 HG3 0.01 0.01 0.02 -0.04 2.34 2.34 2kq7A15 LYS 76 H 0.02 0.31 -0.22 -0.55 8.42 7.97 2kq7A15 LYS 76 HA 0.02 0.15 0.86 -0.75 4.32 4.59 2kq7A15 LYS 76 HB2 0.01 0.01 -0.02 -0.04 1.87 1.82 2kq7A15 LYS 76 HB3 0.00 0.03 0.04 -0.04 1.79 1.83 2kq7A15 LYS 76 HG2 0.02 0.15 -0.19 -0.04 1.46 1.39 2kq7A15 LYS 76 HG3 0.01 -0.07 -0.20 -0.04 1.46 1.17 2kq7A15 LYS 76 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.59 2kq7A15 LYS 76 HD3 0.01 -0.00 -0.03 -0.04 1.68 1.61 2kq7A15 LYS 76 HE2 0.01 0.07 0.08 -0.04 2.99 3.11 2kq7A15 LYS 76 HE3 0.02 0.01 0.05 -0.04 2.99 3.03 2kq7A15 ALA 77 H 0.02 0.17 0.17 -0.55 8.40 8.22 2kq7A15 ALA 77 HA 0.00 0.24 0.89 -0.75 4.34 4.72 2kq7A15 ALA 77 HB3 0.06 -0.00 -0.04 -0.04 1.41 1.38 2kq7A15 ILE 78 H -0.04 0.24 0.17 -0.55 8.25 8.07 2kq7A15 ILE 78 HA -0.54 0.17 0.89 -0.75 4.18 3.95 2kq7A15 ILE 78 HB -0.15 0.03 -0.10 -0.04 1.89 1.64 2kq7A15 ILE 78 HG12 -0.05 -0.03 -0.09 -0.04 1.49 1.28 2kq7A15 ILE 78 HG13 -0.08 0.01 -0.17 -0.04 1.21 0.93 2kq7A15 ILE 78 HG23 -0.08 0.04 -0.34 -0.04 0.93 0.50 2kq7A15 ILE 78 HD13 -0.01 0.01 -0.23 -0.04 0.88 0.61 2kq7A15 PHE 79 H -0.86 0.59 0.33 -0.55 8.34 7.84 2kq7A15 PHE 79 HA -0.18 0.15 0.86 -0.75 4.62 4.70 2kq7A15 PHE 79 HB2 -0.42 0.09 -0.01 -0.04 3.15 2.77 2kq7A15 PHE 79 HB3 -0.20 0.01 0.02 -0.04 3.06 2.85 2kq7A15 PHE 79 HD2 -0.39 0.04 -0.34 -0.04 7.28 6.55 2kq7A15 PHE 79 HE2 0.19 0.03 -0.48 -0.04 7.38 7.08 2kq7A15 PHE 79 HZ 0.07 -0.10 -0.24 -0.04 7.32 7.01 2kq7A15 ILE 80 H -0.09 0.13 0.19 -0.55 8.25 7.93 2kq7A15 ILE 80 HA -0.00 0.35 1.15 -0.75 4.18 4.92 2kq7A15 ILE 80 HB 0.01 -0.06 0.05 -0.04 1.89 1.85 2kq7A15 ILE 80 HG12 -0.30 -0.09 -0.07 -0.04 1.49 0.99 2kq7A15 ILE 80 HG13 -0.87 -0.03 -0.14 -0.04 1.21 0.13 2kq7A15 ILE 80 HG23 0.21 0.00 -0.07 -0.04 0.93 1.03 2kq7A15 ILE 80 HD13 -0.29 0.05 -0.20 -0.04 0.88 0.41 2kq7A15 PHE 81 H 0.21 0.69 0.33 -0.55 8.34 9.02 2kq7A15 PHE 81 HA 0.11 0.37 1.13 -0.75 4.62 5.47 2kq7A15 PHE 81 HB2 0.07 -0.10 0.07 -0.04 3.15 3.16 2kq7A15 PHE 81 HB3 0.08 -0.06 -0.01 -0.04 3.06 3.02 2kq7A15 PHE 81 HD2 0.08 0.04 -0.21 -0.04 7.28 7.14 2kq7A15 PHE 81 HE2 0.12 0.02 -0.11 -0.04 7.38 7.37 2kq7A15 PHE 81 HZ 0.40 -0.09 -0.13 -0.04 7.32 7.46 2kq7A15 VAL 82 H 0.21 0.53 0.26 -0.55 8.24 8.69 2kq7A15 VAL 82 HA 0.21 0.24 1.09 -0.75 4.13 4.91 2kq7A15 VAL 82 HB 0.12 -0.02 0.03 -0.04 2.12 2.21 2kq7A15 VAL 82 HG13 0.25 0.02 -0.08 -0.04 0.97 1.12 2kq7A15 VAL 82 HG23 0.15 0.02 -0.13 -0.04 0.95 0.94 2kq7A15 ASN 83 H 0.20 0.29 0.20 -0.55 8.53 8.68 2kq7A15 ASN 83 HA 0.11 0.04 0.32 -0.75 4.76 4.48 2kq7A15 ASN 83 HB2 0.18 0.05 -0.01 -0.04 2.88 3.06 2kq7A15 ASN 83 HB3 0.22 0.09 -0.06 -0.04 2.79 3.00 2kq7A15 ASN 83 HD21 -0.76 -0.01 -0.02 -0.04 7.03 6.20 2kq7A15 ASN 83 HD22 -0.21 -0.00 0.02 -0.04 7.74 7.50 2kq7A15 ASP 84 H 0.13 -0.00 -0.54 -0.55 8.40 7.45 2kq7A15 ASP 84 HA 0.07 -0.03 0.18 -0.75 4.63 4.09 2kq7A15 ASP 84 HB2 0.03 0.15 0.26 -0.04 2.71 3.11 2kq7A15 ASP 84 HB3 0.01 -0.04 0.10 -0.04 2.70 2.73 2kq7A15 THR 85 H 0.23 0.15 -0.13 -0.55 8.28 7.99 2kq7A15 THR 85 HA 0.18 0.11 0.58 -0.75 4.39 4.50 2kq7A15 THR 85 HB 0.14 0.15 -0.32 -0.04 4.32 4.25 2kq7A15 THR 85 HG23 0.22 -0.03 -0.14 -0.04 1.22 1.22 2kq7A15 LEU 86 H 0.12 0.15 0.02 -0.55 8.37 8.12 2kq7A15 LEU 86 HA -0.02 0.20 0.86 -0.75 4.35 4.64 2kq7A15 LEU 86 HB2 0.13 -0.01 -0.21 -0.04 1.64 1.51 2kq7A15 LEU 86 HB3 -0.01 -0.05 0.16 -0.04 1.64 1.70 2kq7A15 LEU 86 HG -0.23 0.11 -0.01 -0.04 1.64 1.47 2kq7A15 LEU 86 HD13 -0.92 -0.01 -0.06 -0.04 0.93 -0.10 2kq7A15 LEU 86 HD23 -0.40 -0.03 -0.05 -0.04 0.89 0.37 2kq7A15 PRO 87 HA -0.00 0.07 0.46 -0.51 4.44 4.46 2kq7A15 PRO 87 HB2 -0.03 0.06 0.05 -0.04 2.28 2.32 2kq7A15 PRO 87 HB3 -0.02 0.01 0.09 -0.04 2.02 2.07 2kq7A15 PRO 87 HG2 -0.03 0.03 -0.00 -0.04 2.03 1.99 2kq7A15 PRO 87 HG3 -0.08 0.03 -0.00 -0.04 2.03 1.93 2kq7A15 PRO 87 HD2 -0.00 0.17 0.15 -0.04 3.68 3.96 2kq7A15 PRO 87 HD3 0.05 0.12 -0.07 -0.04 3.65 3.71 2kq7A15 PRO 88 HA -0.04 0.16 0.47 -0.51 4.44 4.51 2kq7A15 PRO 88 HB2 -0.01 -0.19 0.10 -0.04 2.28 2.14 2kq7A15 PRO 88 HB3 -0.02 0.13 0.15 -0.04 2.02 2.24 2kq7A15 PRO 88 HG2 -0.01 -0.08 0.06 -0.04 2.03 1.96 2kq7A15 PRO 88 HG3 -0.00 0.11 0.09 -0.04 2.03 2.19 2kq7A15 PRO 88 HD2 -0.01 0.09 0.23 -0.04 3.68 3.96 2kq7A15 PRO 88 HD3 -0.01 0.20 0.22 -0.04 3.65 4.02 2kq7A15 THR 89 H -0.03 0.22 0.18 -0.55 8.28 8.11 2kq7A15 THR 89 HA -0.00 0.04 0.45 -0.75 4.39 4.13 2kq7A15 THR 89 HB 0.02 -0.11 0.18 -0.04 4.32 4.36 2kq7A15 THR 89 HG23 -0.05 0.05 0.06 -0.04 1.22 1.24 2kq7A15 ALA 90 H -0.00 0.02 -0.44 -0.55 8.40 7.44 2kq7A15 ALA 90 HA 0.02 0.12 0.49 -0.75 4.34 4.22 2kq7A15 ALA 90 HB3 0.01 0.02 0.03 -0.04 1.41 1.43 2kq7A15 ALA 91 H 0.00 0.29 -0.40 -0.55 8.40 7.74 2kq7A15 ALA 91 HA 0.00 0.08 0.62 -0.75 4.34 4.29 2kq7A15 ALA 91 HB3 -0.01 0.02 0.04 -0.04 1.41 1.41 2kq7A15 LEU 92 H 0.01 0.17 0.19 -0.55 8.37 8.19 2kq7A15 LEU 92 HA 0.02 0.05 0.70 -0.75 4.35 4.36 2kq7A15 LEU 92 HB2 0.02 0.07 0.13 -0.04 1.64 1.81 2kq7A15 LEU 92 HB3 0.02 -0.15 -0.01 -0.04 1.64 1.46 2kq7A15 LEU 92 HG 0.02 0.02 -0.32 -0.04 1.64 1.32 2kq7A15 LEU 92 HD13 0.01 0.01 -0.06 -0.04 0.93 0.85 2kq7A15 LEU 92 HD23 0.01 -0.16 -0.06 -0.04 0.89 0.64 2kq7A15 MET 93 H 0.01 0.79 0.35 -0.55 8.47 9.08 2kq7A15 MET 93 HA 0.02 0.04 0.41 -0.75 4.52 4.24 2kq7A15 MET 93 HB2 -0.06 0.08 0.11 -0.04 2.15 2.23 2kq7A15 MET 93 HB3 -0.07 0.03 -0.04 -0.04 2.03 1.91 2kq7A15 MET 93 HG2 0.03 -0.10 -0.21 -0.04 2.63 2.31 2kq7A15 MET 93 HG3 -0.08 0.01 -0.19 -0.04 2.56 2.26 2kq7A15 MET 93 HE3 -0.34 0.02 -0.10 -0.04 2.10 1.64 2kq7A15 SER 94 H 0.00 0.25 -0.01 -0.55 8.46 8.15 2kq7A15 SER 94 HA 0.11 0.08 0.30 -0.75 4.49 4.23 2kq7A15 SER 94 HB2 -0.01 -0.06 0.25 -0.04 3.95 4.08 2kq7A15 SER 94 HB3 0.03 0.06 0.14 -0.04 3.93 4.11 2kq7A15 ALA 95 H 0.06 0.01 -0.86 -0.55 8.40 7.06 2kq7A15 ALA 95 HA 0.05 0.16 0.63 -0.75 4.34 4.43 2kq7A15 ALA 95 HB3 0.02 -0.02 0.04 -0.04 1.41 1.41 2kq7A15 ILE 96 H 0.02 0.57 0.10 -0.55 8.25 8.39 2kq7A15 ILE 96 HA -0.10 0.05 0.45 -0.75 4.18 3.83 2kq7A15 ILE 96 HB -0.06 -0.02 0.13 -0.04 1.89 1.90 2kq7A15 ILE 96 HG12 -0.05 0.12 -0.02 -0.04 1.49 1.50 2kq7A15 ILE 96 HG13 -0.08 -0.01 -0.14 -0.04 1.21 0.94 2kq7A15 ILE 96 HG23 -0.69 0.00 -0.14 -0.04 0.93 0.05 2kq7A15 ILE 96 HD13 -0.15 -0.01 -0.02 -0.04 0.88 0.66 2kq7A15 TYR 97 H 0.17 0.67 0.07 -0.55 8.29 8.65 2kq7A15 TYR 97 HA 0.08 0.02 0.16 -0.75 4.56 4.06 2kq7A15 TYR 97 HB2 0.01 -0.04 -0.07 -0.04 3.06 2.93 2kq7A15 TYR 97 HB3 -0.01 0.16 -0.03 -0.04 2.98 3.05 2kq7A15 TYR 97 HD2 -0.00 -0.01 -0.13 -0.04 7.15 6.97 2kq7A15 TYR 97 HE2 -0.02 0.07 -0.06 -0.04 6.85 6.79 2kq7A15 GLN 98 H 0.02 0.14 -0.89 -0.55 8.47 7.19 2kq7A15 GLN 98 HA -0.66 0.02 0.30 -0.75 4.36 3.28 2kq7A15 GLN 98 HB2 -0.01 0.17 0.15 -0.04 2.15 2.42 2kq7A15 GLN 98 HB3 -0.04 0.01 0.06 -0.04 2.02 2.01 2kq7A15 GLN 98 HG2 -0.12 -0.02 0.05 -0.04 2.40 2.27 2kq7A15 GLN 98 HG3 -0.02 0.01 0.08 -0.04 2.39 2.42 2kq7A15 GLN 98 HE21 0.01 0.01 0.03 -0.04 6.97 6.98 2kq7A15 GLN 98 HE22 0.00 -0.06 0.01 -0.04 7.69 7.61 2kq7A15 GLU 99 H 0.03 0.34 -0.18 -0.55 8.60 8.24 2kq7A15 GLU 99 HA -0.05 0.19 0.87 -0.75 4.29 4.54 2kq7A15 GLU 99 HB2 0.02 -0.04 0.03 -0.04 2.09 2.06 2kq7A15 GLU 99 HB3 0.14 0.03 0.06 -0.04 1.99 2.18 2kq7A15 GLU 99 HG2 -0.01 -0.06 0.03 -0.04 2.34 2.26 2kq7A15 GLU 99 HG3 -0.07 0.00 0.03 -0.04 2.34 2.26 2kq7A15 HIS 100 H 0.15 0.33 -0.16 -0.55 8.41 8.19 2kq7A15 HIS 100 HA 0.03 0.14 0.73 -0.75 4.63 4.77 2kq7A15 HIS 100 HB2 0.07 -0.03 -0.29 -0.04 3.26 2.97 2kq7A15 HIS 100 HB3 0.08 -0.14 0.06 -0.04 3.20 3.16 2kq7A15 HIS 100 HD2 0.01 0.03 -0.05 -0.04 6.97 6.92 2kq7A15 HIS 100 HE1 0.05 -0.02 -0.09 -0.04 7.75 7.65 2kq7A15 LYS 101 H -0.04 0.17 -0.51 -0.55 8.42 7.49 2kq7A15 LYS 101 HA 0.11 -0.06 0.78 -0.75 4.32 4.39 2kq7A15 LYS 101 HB2 -0.02 0.13 -0.05 -0.04 1.87 1.89 2kq7A15 LYS 101 HB3 -0.27 -0.00 0.01 -0.04 1.79 1.48 2kq7A15 LYS 101 HG2 -0.34 0.28 0.03 -0.04 1.46 1.39 2kq7A15 LYS 101 HG3 -0.11 -0.09 -0.00 -0.04 1.46 1.22 2kq7A15 LYS 101 HD2 -0.18 -0.01 0.01 -0.04 1.69 1.48 2kq7A15 LYS 101 HD3 -0.26 -0.01 0.06 -0.04 1.68 1.42 2kq7A15 LYS 101 HE2 -0.06 0.11 -0.05 -0.04 2.99 2.95 2kq7A15 LYS 101 HE3 -0.07 -0.11 -0.02 -0.04 2.99 2.75 2kq7A15 ASP 102 H 0.08 0.50 0.24 -0.55 8.40 8.68 2kq7A15 ASP 102 HA 0.16 0.04 0.32 -0.75 4.63 4.39 2kq7A15 ASP 102 HB2 0.23 0.05 0.08 -0.04 2.71 3.03 2kq7A15 ASP 102 HB3 0.12 -0.04 -0.03 -0.04 2.70 2.71 2kq7A15 LYS 103 H 0.10 0.13 0.16 -0.55 8.42 8.25 2kq7A15 LYS 103 HA 0.01 0.20 0.45 -0.75 4.32 4.24 2kq7A15 LYS 103 HB2 0.05 -0.04 0.07 -0.04 1.87 1.91 2kq7A15 LYS 103 HB3 0.02 0.02 0.14 -0.04 1.79 1.93 2kq7A15 LYS 103 HG2 0.04 -0.02 0.10 -0.04 1.46 1.54 2kq7A15 LYS 103 HG3 0.03 -0.01 0.06 -0.04 1.46 1.49 2kq7A15 LYS 103 HD2 0.01 0.07 0.06 -0.04 1.69 1.78 2kq7A15 LYS 103 HD3 0.01 0.03 0.02 -0.04 1.68 1.69 2kq7A15 LYS 103 HE2 0.01 -0.02 0.05 -0.04 2.99 2.99 2kq7A15 LYS 103 HE3 0.00 0.01 0.03 -0.04 2.99 2.99 2kq7A15 ASP 104 H 0.08 -0.01 -0.57 -0.55 8.40 7.35 2kq7A15 ASP 104 HA -0.02 0.25 0.81 -0.75 4.63 4.92 2kq7A15 ASP 104 HB2 0.21 -0.04 0.02 -0.04 2.71 2.85 2kq7A15 ASP 104 HB3 0.05 0.02 0.16 -0.04 2.70 2.89 2kq7A15 GLY 105 H -0.03 0.50 -0.49 -0.55 8.43 7.87 2kq7A15 GLY 105 HA2 -0.06 0.10 0.26 -0.51 4.01 3.81 2kq7A15 GLY 105 HA3 -0.17 0.11 0.57 -0.51 4.01 4.01 2kq7A15 PHE 106 H -0.27 0.15 -0.76 -0.55 8.34 6.91 2kq7A15 PHE 106 HA -0.08 0.10 0.35 -0.75 4.62 4.25 2kq7A15 PHE 106 HB2 -0.18 -0.13 -0.02 -0.04 3.15 2.78 2kq7A15 PHE 106 HB3 -0.32 0.06 -0.04 -0.04 3.06 2.71 2kq7A15 PHE 106 HD2 -0.05 -0.02 0.00 -0.04 7.28 7.18 2kq7A15 PHE 106 HE2 -0.01 -0.01 0.00 -0.04 7.38 7.32 2kq7A15 PHE 106 HZ -0.01 -0.01 0.00 -0.04 7.32 7.26 2kq7A15 LEU 107 H 0.05 0.31 0.28 -0.55 8.37 8.45 2kq7A15 LEU 107 HA 0.05 0.09 1.01 -0.75 4.35 4.75 2kq7A15 LEU 107 HB2 0.19 0.11 -0.01 -0.04 1.64 1.88 2kq7A15 LEU 107 HB3 0.02 -0.06 0.06 -0.04 1.64 1.63 2kq7A15 LEU 107 HG 0.16 -0.05 -0.13 -0.04 1.64 1.58 2kq7A15 LEU 107 HD13 0.11 -0.01 -0.31 -0.04 0.93 0.67 2kq7A15 LEU 107 HD23 0.26 -0.01 -0.01 -0.04 0.89 1.09 2kq7A15 TYR 108 H 0.15 0.26 0.24 -0.55 8.29 8.38 2kq7A15 TYR 108 HA 0.06 0.21 1.03 -0.75 4.56 5.10 2kq7A15 TYR 108 HB2 0.08 -0.02 0.20 -0.04 3.06 3.28 2kq7A15 TYR 108 HB3 0.06 0.01 0.02 -0.04 2.98 3.03 2kq7A15 TYR 108 HD2 0.05 0.04 0.01 -0.04 7.15 7.21 2kq7A15 TYR 108 HE2 0.03 -0.03 -0.04 -0.04 6.85 6.76 2kq7A15 VAL 109 H 0.15 0.56 0.32 -0.55 8.24 8.72 2kq7A15 VAL 109 HA 0.18 0.22 0.99 -0.75 4.13 4.77 2kq7A15 VAL 109 HB 0.22 0.02 -0.11 -0.04 2.12 2.21 2kq7A15 VAL 109 HG13 0.15 0.04 -0.21 -0.04 0.97 0.90 2kq7A15 VAL 109 HG23 0.01 -0.03 -0.27 -0.04 0.95 0.62 2kq7A15 THR 110 H 0.19 0.57 0.37 -0.55 8.28 8.87 2kq7A15 THR 110 HA 0.13 0.15 1.07 -0.75 4.39 4.99 2kq7A15 THR 110 HB 0.18 -0.02 -0.00 -0.04 4.32 4.44 2kq7A15 THR 110 HG23 -0.02 0.00 -0.08 -0.04 1.22 1.08 2kq7A15 TYR 111 H -0.01 0.32 0.24 -0.55 8.29 8.29 2kq7A15 TYR 111 HA 0.01 0.30 1.08 -0.75 4.56 5.20 2kq7A15 TYR 111 HB2 -0.09 0.03 -0.03 -0.04 3.06 2.93 2kq7A15 TYR 111 HB3 -0.06 -0.04 -0.18 -0.04 2.98 2.65 2kq7A15 TYR 111 HD2 -0.05 -0.03 -0.12 -0.04 7.15 6.91 2kq7A15 TYR 111 HE2 -0.01 0.03 -0.15 -0.04 6.85 6.69 2kq7A15 SER 112 H -0.02 0.61 0.36 -0.55 8.46 8.86 2kq7A15 SER 112 HA -0.18 0.12 0.66 -0.75 4.49 4.33 2kq7A15 SER 112 HB2 0.00 -0.03 -0.28 -0.04 3.95 3.60 2kq7A15 SER 112 HB3 0.06 0.15 0.05 -0.04 3.93 4.15 2kq7A15 GLY 113 H -0.12 0.12 0.17 -0.55 8.43 8.06 2kq7A15 GLY 113 HA2 -0.38 0.22 0.88 -0.51 4.01 4.21 2kq7A15 GLY 113 HA3 -0.12 0.02 0.43 -0.51 4.01 3.83 2kq7A15 GLU 114 H -0.16 0.15 -0.44 -0.55 8.60 7.61 2kq7A15 GLU 114 HA 0.34 0.12 0.51 -0.75 4.29 4.51 2kq7A15 GLU 114 HB2 0.12 0.01 0.14 -0.04 2.09 2.32 2kq7A15 GLU 114 HB3 0.09 0.16 0.07 -0.04 1.99 2.26 2kq7A15 GLU 114 HG2 0.00 -0.19 -0.25 -0.04 2.34 1.85 2kq7A15 GLU 114 HG3 0.05 0.02 -0.12 -0.04 2.34 2.25 2kq7A15 ASN 115 H 0.29 0.10 0.18 -0.55 8.53 8.55 2kq7A15 ASN 115 HA 0.32 0.23 0.87 -0.75 4.76 5.43 2kq7A15 ASN 115 HB2 0.46 0.05 -0.06 -0.04 2.88 3.29 2kq7A15 ASN 115 HB3 0.16 -0.02 0.04 -0.04 2.79 2.93 2kq7A15 ASN 115 HD21 0.13 0.03 0.07 -0.04 7.03 7.22 2kq7A15 ASN 115 HD22 0.09 -0.01 -0.01 -0.04 7.74 7.77 2kq7A15 THR 116 H 0.09 0.02 0.18 -0.55 8.28 8.02 2kq7A15 THR 116 HA -0.13 0.23 0.70 -0.75 4.39 4.44 2kq7A15 THR 116 HB -0.29 -0.16 0.09 -0.04 4.32 3.93 2kq7A15 THR 116 HG23 -0.18 0.06 -0.10 -0.04 1.22 0.96 2kq7A15 PHE 117 H -0.86 0.16 0.07 -0.55 8.34 7.15 2kq7A15 PHE 117 HA 0.00 0.25 0.88 -0.75 4.62 5.00 2kq7A15 PHE 117 HB2 -0.01 0.02 0.21 -0.04 3.15 3.33 2kq7A15 PHE 117 HB3 -0.02 0.06 -0.02 -0.04 3.06 3.04 2kq7A15 PHE 117 HD2 -0.02 0.02 -0.09 -0.04 7.28 7.14 2kq7A15 PHE 117 HE2 -0.03 0.02 -0.02 -0.04 7.38 7.31 2kq7A15 PHE 117 HZ -0.03 0.02 -0.01 -0.04 7.32 7.26 2kq7A15 GLY 118 H -0.10 0.15 -0.12 -0.55 8.43 7.81 2kq7A15 GLY 118 HA2 0.02 0.22 0.63 -0.51 4.01 4.36 2kq7A15 GLY 118 HA3 -0.08 0.01 0.28 -0.51 4.01 3.71 2kq7A15 ARG 119 H -0.02 0.17 0.04 -0.55 8.46 8.10 2kq7A15 ARG 119 HA -0.01 0.17 0.31 -0.75 4.34 4.06 2kq7A15 ARG 119 HB2 -0.01 -0.01 0.10 -0.04 1.90 1.95 2kq7A15 ARG 119 HB3 -0.01 0.04 0.07 -0.04 1.80 1.86 2kq7A15 ARG 119 HG2 0.00 0.04 -0.02 -0.04 1.67 1.66 2kq7A15 ARG 119 HG3 0.00 -0.01 0.01 -0.04 1.67 1.63 2kq7A15 ARG 119 HD2 -0.00 -0.00 0.02 -0.04 3.22 3.19 2kq7A15 ARG 119 HD3 0.00 0.02 0.01 -0.04 3.22 3.21