============================================================================= 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 -16.809 7.169 -13.261 -99.200 -91.000 TYR 11 0.840 -14.411 10.661 -21.165 -99.200 -91.000 PHE 13 1.000 -7.378 10.620 -26.142 -99.200 -91.000 PHE 27 1.000 -16.944 -2.562 -27.278 -99.200 -91.000 TYR 51 0.840 -28.367 -0.117 -21.782 -99.200 -91.000 PHE 62 1.000 -31.487 -3.053 -25.742 -99.200 -91.000 TYR 64 0.840 -35.971 -14.039 -23.531 -99.200 -91.000 PHE 79 1.000 -43.347 -2.440 -21.318 -99.200 -91.000 PHE 81 1.000 -40.859 4.568 -23.657 -99.200 -91.000 TYR 97 0.840 -27.287 4.331 -34.143 -99.200 -91.000 HIS 100 0.900 -36.982 6.384 -32.921 -99.200 -91.000 PHE 106 1.000 -23.790 9.609 -29.091 -99.200 -91.000 TYR 108 0.840 -30.636 10.965 -26.997 -99.200 -91.000 TYR 111 0.840 -34.327 1.322 -17.466 -99.200 -91.000 PHE 117 1.000 -53.284 6.143 -16.617 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kq7A9 GLY 1 HA2 0.00 0.01 0.19 -0.51 4.01 3.69 2kq7A9 GLY 1 HA3 -0.00 -0.10 0.19 -0.51 4.01 3.59 2kq7A9 SER 2 H -0.00 0.15 0.09 -0.55 8.46 8.15 2kq7A9 SER 2 HA -0.01 -0.01 0.33 -0.75 4.49 4.04 2kq7A9 SER 2 HB2 -0.00 0.23 -0.05 -0.04 3.95 4.08 2kq7A9 SER 2 HB3 -0.01 -0.05 0.17 -0.04 3.93 4.00 2kq7A9 MET 3 H -0.00 0.05 -0.32 -0.55 8.47 7.65 2kq7A9 MET 3 HA 0.00 0.22 0.59 -0.75 4.52 4.58 2kq7A9 MET 3 HB2 0.00 -0.04 -0.03 -0.04 2.15 2.04 2kq7A9 MET 3 HB3 0.00 -0.03 0.06 -0.04 2.03 2.03 2kq7A9 MET 3 HG2 0.01 0.02 0.06 -0.04 2.63 2.67 2kq7A9 MET 3 HG3 0.01 0.09 -0.05 -0.04 2.56 2.56 2kq7A9 MET 3 HE3 0.01 -0.01 0.05 -0.04 2.10 2.11 2kq7A9 LYS 4 H -0.01 0.05 -0.58 -0.55 8.42 7.33 2kq7A9 LYS 4 HA 0.00 0.19 0.89 -0.75 4.32 4.65 2kq7A9 LYS 4 HB2 -0.01 0.00 0.05 -0.04 1.87 1.88 2kq7A9 LYS 4 HB3 -0.00 0.02 -0.04 -0.04 1.79 1.73 2kq7A9 LYS 4 HG2 -0.01 -0.12 0.02 -0.04 1.46 1.31 2kq7A9 LYS 4 HG3 -0.01 0.04 0.13 -0.04 1.46 1.58 2kq7A9 LYS 4 HD2 -0.01 0.01 0.02 -0.04 1.69 1.67 2kq7A9 LYS 4 HD3 -0.01 0.00 0.01 -0.04 1.68 1.64 2kq7A9 LYS 4 HE2 -0.01 -0.03 0.04 -0.04 2.99 2.95 2kq7A9 LYS 4 HE3 -0.02 0.02 0.04 -0.04 2.99 2.99 2kq7A9 SER 5 H 0.00 0.33 -0.06 -0.55 8.46 8.19 2kq7A9 SER 5 HA -0.04 0.10 0.70 -0.75 4.49 4.50 2kq7A9 SER 5 HB2 -0.02 0.06 -0.13 -0.04 3.95 3.82 2kq7A9 SER 5 HB3 -0.08 -0.02 -0.12 -0.04 3.93 3.67 2kq7A9 THR 6 H -0.04 0.25 0.13 -0.55 8.28 8.07 2kq7A9 THR 6 HA 0.09 0.21 0.90 -0.75 4.39 4.84 2kq7A9 THR 6 HB 0.03 0.13 -0.08 -0.04 4.32 4.37 2kq7A9 THR 6 HG23 0.00 0.02 -0.02 -0.04 1.22 1.18 2kq7A9 PHE 7 H 0.33 0.24 0.15 -0.55 8.34 8.51 2kq7A9 PHE 7 HA 0.04 0.16 0.51 -0.75 4.62 4.58 2kq7A9 PHE 7 HB2 0.02 -0.01 0.14 -0.04 3.15 3.26 2kq7A9 PHE 7 HB3 0.05 0.05 0.01 -0.04 3.06 3.13 2kq7A9 PHE 7 HD2 0.04 -0.02 0.02 -0.04 7.28 7.27 2kq7A9 PHE 7 HE2 0.02 0.04 -0.02 -0.04 7.38 7.38 2kq7A9 PHE 7 HZ 0.01 0.04 -0.02 -0.04 7.32 7.32 2kq7A9 LYS 8 H 0.16 0.06 -0.13 -0.55 8.42 7.95 2kq7A9 LYS 8 HA 0.16 0.16 0.32 -0.75 4.32 4.20 2kq7A9 LYS 8 HB2 0.05 -0.01 -0.07 -0.04 1.87 1.80 2kq7A9 LYS 8 HB3 0.06 0.06 0.00 -0.04 1.79 1.87 2kq7A9 LYS 8 HG2 0.07 0.06 0.03 -0.04 1.46 1.58 2kq7A9 LYS 8 HG3 0.09 -0.10 0.07 -0.04 1.46 1.47 2kq7A9 LYS 8 HD2 0.03 -0.00 -0.02 -0.04 1.69 1.66 2kq7A9 LYS 8 HD3 0.03 0.04 -0.01 -0.04 1.68 1.70 2kq7A9 LYS 8 HE2 0.05 -0.06 0.02 -0.04 2.99 2.96 2kq7A9 LYS 8 HE3 0.03 0.00 -0.04 -0.04 2.99 2.94 2kq7A9 SER 9 H 0.04 0.12 -0.75 -0.55 8.46 7.33 2kq7A9 SER 9 HA -0.02 0.03 0.25 -0.75 4.49 3.99 2kq7A9 SER 9 HB2 -0.02 -0.05 0.08 -0.04 3.95 3.91 2kq7A9 SER 9 HB3 -0.04 0.04 0.10 -0.04 3.93 4.00 2kq7A9 GLU 10 H 0.03 0.22 -0.15 -0.55 8.60 8.15 2kq7A9 GLU 10 HA -0.04 0.09 0.49 -0.75 4.29 4.07 2kq7A9 GLU 10 HB2 -0.11 0.01 0.07 -0.04 2.09 2.02 2kq7A9 GLU 10 HB3 -0.04 -0.05 0.10 -0.04 1.99 1.95 2kq7A9 GLU 10 HG2 0.08 -0.00 0.17 -0.04 2.34 2.55 2kq7A9 GLU 10 HG3 0.29 0.04 -0.02 -0.04 2.34 2.60 2kq7A9 TYR 11 H 0.18 0.16 -0.45 -0.55 8.29 7.62 2kq7A9 TYR 11 HA 0.07 0.20 0.93 -0.75 4.56 5.01 2kq7A9 TYR 11 HB2 0.09 0.02 0.08 -0.04 3.06 3.21 2kq7A9 TYR 11 HB3 0.09 -0.14 0.17 -0.04 2.98 3.06 2kq7A9 TYR 11 HD2 0.07 -0.03 -0.03 -0.04 7.15 7.12 2kq7A9 TYR 11 HE2 0.02 -0.00 -0.02 -0.04 6.85 6.81 2kq7A9 PRO 12 HA 0.04 0.03 0.43 -0.51 4.44 4.43 2kq7A9 PRO 12 HB2 -0.01 0.03 -0.00 -0.04 2.28 2.25 2kq7A9 PRO 12 HB3 -0.05 0.03 0.08 -0.04 2.02 2.04 2kq7A9 PRO 12 HG2 0.05 -0.02 0.01 -0.04 2.03 2.03 2kq7A9 PRO 12 HG3 -0.02 0.08 0.03 -0.04 2.03 2.07 2kq7A9 PRO 12 HD2 0.00 0.13 0.13 -0.04 3.68 3.90 2kq7A9 PRO 12 HD3 -0.01 0.31 -0.48 -0.04 3.65 3.42 2kq7A9 PHE 13 H 0.26 0.11 -0.34 -0.55 8.34 7.81 2kq7A9 PHE 13 HA 0.03 0.09 0.29 -0.75 4.62 4.28 2kq7A9 PHE 13 HB2 0.08 0.03 0.06 -0.04 3.15 3.29 2kq7A9 PHE 13 HB3 0.14 -0.07 0.01 -0.04 3.06 3.11 2kq7A9 PHE 13 HD2 0.04 -0.00 -0.16 -0.04 7.28 7.12 2kq7A9 PHE 13 HE2 0.02 -0.01 -0.05 -0.04 7.38 7.30 2kq7A9 PHE 13 HZ 0.02 -0.02 -0.03 -0.04 7.32 7.25 2kq7A9 GLU 14 H 0.28 0.15 -0.28 -0.55 8.60 8.21 2kq7A9 GLU 14 HA 0.09 0.04 0.35 -0.75 4.29 4.01 2kq7A9 GLU 14 HB2 0.11 0.10 0.11 -0.04 2.09 2.37 2kq7A9 GLU 14 HB3 0.06 -0.05 -0.03 -0.04 1.99 1.93 2kq7A9 GLU 14 HG2 0.21 -0.03 0.01 -0.04 2.34 2.50 2kq7A9 GLU 14 HG3 0.05 -0.01 0.02 -0.04 2.34 2.36 2kq7A9 LYS 15 H 0.05 0.14 -0.24 -0.55 8.42 7.81 2kq7A9 LYS 15 HA -0.01 -0.05 0.52 -0.75 4.32 4.02 2kq7A9 LYS 15 HB2 0.01 -0.01 0.10 -0.04 1.87 1.93 2kq7A9 LYS 15 HB3 -0.01 0.12 0.17 -0.04 1.79 2.02 2kq7A9 LYS 15 HG2 -0.03 -0.23 -0.06 -0.04 1.46 1.11 2kq7A9 LYS 15 HG3 -0.01 0.01 0.03 -0.04 1.46 1.45 2kq7A9 LYS 15 HD2 -0.03 0.08 -0.06 -0.04 1.69 1.65 2kq7A9 LYS 15 HD3 -0.02 -0.10 -0.05 -0.04 1.68 1.47 2kq7A9 LYS 15 HE2 0.01 0.03 -0.05 -0.04 2.99 2.94 2kq7A9 LYS 15 HE3 -0.00 0.00 -0.09 -0.04 2.99 2.86 2kq7A9 ARG 16 H -0.04 0.12 0.18 -0.55 8.46 8.17 2kq7A9 ARG 16 HA -0.08 0.27 0.86 -0.75 4.34 4.64 2kq7A9 ARG 16 HB2 -0.07 -0.06 0.14 -0.04 1.90 1.87 2kq7A9 ARG 16 HB3 -0.08 -0.04 0.18 -0.04 1.80 1.82 2kq7A9 ARG 16 HG2 -0.16 0.16 -0.56 -0.04 1.67 1.08 2kq7A9 ARG 16 HG3 -0.15 -0.06 -0.01 -0.04 1.67 1.41 2kq7A9 ARG 16 HD2 -0.17 0.02 -0.02 -0.04 3.22 3.00 2kq7A9 ARG 16 HD3 -0.38 0.08 -0.02 -0.04 3.22 2.85 2kq7A9 LYS 17 H -0.04 0.06 -0.16 -0.55 8.42 7.72 2kq7A9 LYS 17 HA -0.03 0.27 0.76 -0.75 4.32 4.57 2kq7A9 LYS 17 HB2 -0.02 -0.06 0.07 -0.04 1.87 1.81 2kq7A9 LYS 17 HB3 -0.02 -0.07 0.18 -0.04 1.79 1.84 2kq7A9 LYS 17 HG2 -0.02 -0.05 -0.05 -0.04 1.46 1.30 2kq7A9 LYS 17 HG3 -0.02 0.04 0.03 -0.04 1.46 1.47 2kq7A9 LYS 17 HD2 -0.01 0.01 0.04 -0.04 1.69 1.68 2kq7A9 LYS 17 HD3 -0.02 0.03 0.06 -0.04 1.68 1.71 2kq7A9 LYS 17 HE2 -0.02 0.03 -0.06 -0.04 2.99 2.90 2kq7A9 LYS 17 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.94 2kq7A9 ALA 18 H -0.02 0.20 0.16 -0.55 8.40 8.19 2kq7A9 ALA 18 HA -0.02 0.14 0.37 -0.75 4.34 4.07 2kq7A9 ALA 18 HB3 -0.01 0.04 0.09 -0.04 1.41 1.49 2kq7A9 GLU 19 H -0.02 0.04 -0.30 -0.55 8.60 7.77 2kq7A9 GLU 19 HA -0.02 0.10 0.38 -0.75 4.29 3.99 2kq7A9 GLU 19 HB2 -0.02 -0.01 0.06 -0.04 2.09 2.08 2kq7A9 GLU 19 HB3 -0.03 0.01 -0.03 -0.04 1.99 1.90 2kq7A9 GLU 19 HG2 -0.04 0.02 -0.09 -0.04 2.34 2.20 2kq7A9 GLU 19 HG3 -0.02 0.02 0.00 -0.04 2.34 2.30 2kq7A9 SER 20 H -0.04 0.05 -0.25 -0.55 8.46 7.67 2kq7A9 SER 20 HA -0.09 0.03 0.31 -0.75 4.49 3.99 2kq7A9 SER 20 HB2 -0.05 -0.19 -0.03 -0.04 3.95 3.64 2kq7A9 SER 20 HB3 -0.05 0.09 -0.06 -0.04 3.93 3.87 2kq7A9 GLU 21 H -0.04 0.24 -0.60 -0.55 8.60 7.66 2kq7A9 GLU 21 HA -0.03 0.08 0.36 -0.75 4.29 3.95 2kq7A9 GLU 21 HB2 -0.02 0.02 0.02 -0.04 2.09 2.06 2kq7A9 GLU 21 HB3 -0.02 0.14 0.17 -0.04 1.99 2.25 2kq7A9 GLU 21 HG2 -0.01 -0.01 -0.26 -0.04 2.34 2.03 2kq7A9 GLU 21 HG3 -0.01 0.01 -0.03 -0.04 2.34 2.26 2kq7A9 ARG 22 H -0.02 0.43 0.03 -0.55 8.46 8.35 2kq7A9 ARG 22 HA 0.01 0.03 0.35 -0.75 4.34 3.98 2kq7A9 ARG 22 HB2 0.00 -0.01 0.11 -0.04 1.90 1.96 2kq7A9 ARG 22 HB3 -0.01 0.06 0.14 -0.04 1.80 1.95 2kq7A9 ARG 22 HG2 0.03 0.02 -0.23 -0.04 1.67 1.45 2kq7A9 ARG 22 HG3 0.03 -0.01 0.01 -0.04 1.67 1.66 2kq7A9 ARG 22 HD2 0.01 -0.02 -0.02 -0.04 3.22 3.15 2kq7A9 ARG 22 HD3 0.02 0.00 -0.03 -0.04 3.22 3.17 2kq7A9 ILE 23 H -0.06 0.56 -0.29 -0.55 8.25 7.91 2kq7A9 ILE 23 HA -0.05 0.03 0.37 -0.75 4.18 3.78 2kq7A9 ILE 23 HB -0.22 0.06 0.09 -0.04 1.89 1.79 2kq7A9 ILE 23 HG12 -0.10 0.09 -0.01 -0.04 1.49 1.43 2kq7A9 ILE 23 HG13 -0.19 -0.06 -0.10 -0.04 1.21 0.82 2kq7A9 ILE 23 HG23 -1.07 0.01 -0.17 -0.04 0.93 -0.34 2kq7A9 ILE 23 HD13 -0.11 -0.01 -0.06 -0.04 0.88 0.66 2kq7A9 ALA 24 H -0.10 0.69 -0.03 -0.55 8.40 8.42 2kq7A9 ALA 24 HA -0.02 0.03 0.36 -0.75 4.34 3.95 2kq7A9 ALA 24 HB3 -0.03 0.02 0.10 -0.04 1.41 1.47 2kq7A9 ASP 25 H 0.02 0.33 -0.68 -0.55 8.40 7.52 2kq7A9 ASP 25 HA 0.03 0.09 0.66 -0.75 4.63 4.66 2kq7A9 ASP 25 HB2 0.01 0.05 0.01 -0.04 2.71 2.74 2kq7A9 ASP 25 HB3 0.03 0.05 0.05 -0.04 2.70 2.79 2kq7A9 ARG 26 H 0.13 0.42 -0.13 -0.55 8.46 8.33 2kq7A9 ARG 26 HA 0.07 0.09 0.82 -0.75 4.34 4.57 2kq7A9 ARG 26 HB2 0.12 0.19 0.13 -0.04 1.90 2.29 2kq7A9 ARG 26 HB3 0.28 -0.02 0.06 -0.04 1.80 2.08 2kq7A9 ARG 26 HG2 0.07 -0.04 0.03 -0.04 1.67 1.69 2kq7A9 ARG 26 HG3 0.03 -0.05 0.15 -0.04 1.67 1.76 2kq7A9 ARG 26 HD2 0.02 -0.04 0.02 -0.04 3.22 3.18 2kq7A9 ARG 26 HD3 0.04 0.06 -0.01 -0.04 3.22 3.27 2kq7A9 PHE 27 H 0.26 0.24 -0.42 -0.55 8.34 7.86 2kq7A9 PHE 27 HA -0.01 0.12 0.79 -0.75 4.62 4.76 2kq7A9 PHE 27 HB2 -0.00 0.14 0.02 -0.04 3.15 3.26 2kq7A9 PHE 27 HB3 -0.01 -0.03 0.14 -0.04 3.06 3.12 2kq7A9 PHE 27 HD2 -0.00 -0.02 -0.26 -0.04 7.28 6.95 2kq7A9 PHE 27 HE2 -0.01 -0.04 -0.07 -0.04 7.38 7.22 2kq7A9 PHE 27 HZ -0.01 -0.04 -0.05 -0.04 7.32 7.18 2kq7A9 LYS 28 H 0.06 0.08 -0.38 -0.55 8.42 7.63 2kq7A9 LYS 28 HA 0.03 0.25 0.89 -0.75 4.32 4.74 2kq7A9 LYS 28 HB2 0.01 -0.02 0.08 -0.04 1.87 1.90 2kq7A9 LYS 28 HB3 0.04 0.15 0.02 -0.04 1.79 1.96 2kq7A9 LYS 28 HG2 0.02 -0.03 0.01 -0.04 1.46 1.43 2kq7A9 LYS 28 HG3 0.00 -0.05 -0.18 -0.04 1.46 1.20 2kq7A9 LYS 28 HD2 0.02 0.05 0.10 -0.04 1.69 1.83 2kq7A9 LYS 28 HD3 0.01 0.01 0.07 -0.04 1.68 1.73 2kq7A9 LYS 28 HE2 0.00 -0.05 -0.00 -0.04 2.99 2.90 2kq7A9 LYS 28 HE3 0.01 -0.00 0.01 -0.04 2.99 2.96 2kq7A9 ASN 29 H -0.01 0.05 -0.11 -0.55 8.53 7.91 2kq7A9 ASN 29 HA -0.04 0.21 0.71 -0.75 4.76 4.88 2kq7A9 ASN 29 HB2 -0.02 0.02 0.08 -0.04 2.88 2.92 2kq7A9 ASN 29 HB3 -0.04 -0.01 0.14 -0.04 2.79 2.84 2kq7A9 ASN 29 HD21 -0.02 0.01 0.05 -0.04 7.03 7.03 2kq7A9 ASN 29 HD22 -0.02 -0.02 0.04 -0.04 7.74 7.70 2kq7A9 ARG 30 H -0.08 0.27 -0.82 -0.55 8.46 7.28 2kq7A9 ARG 30 HA -0.12 0.02 0.83 -0.75 4.34 4.31 2kq7A9 ARG 30 HB2 -0.18 0.05 -0.22 -0.04 1.90 1.51 2kq7A9 ARG 30 HB3 -0.17 0.05 -0.05 -0.04 1.80 1.59 2kq7A9 ARG 30 HG2 -0.13 0.06 -0.46 -0.04 1.67 1.10 2kq7A9 ARG 30 HG3 -0.25 0.11 -0.20 -0.04 1.67 1.28 2kq7A9 ARG 30 HD2 -0.23 -0.05 -0.34 -0.04 3.22 2.56 2kq7A9 ARG 30 HD3 -0.14 -0.11 -0.38 -0.04 3.22 2.55 2kq7A9 ILE 31 H -0.16 0.59 0.17 -0.55 8.25 8.29 2kq7A9 ILE 31 HA -0.40 0.27 0.89 -0.75 4.18 4.19 2kq7A9 ILE 31 HB -0.46 -0.02 -0.15 -0.04 1.89 1.22 2kq7A9 ILE 31 HG12 -0.16 -0.06 -0.28 -0.04 1.49 0.95 2kq7A9 ILE 31 HG13 -0.15 0.01 0.13 -0.04 1.21 1.15 2kq7A9 ILE 31 HG23 -0.47 -0.01 -0.17 -0.04 0.93 0.24 2kq7A9 ILE 31 HD13 -0.13 -0.04 -0.21 -0.04 0.88 0.46 2kq7A9 PRO 32 HA 0.06 0.04 0.41 -0.51 4.44 4.44 2kq7A9 PRO 32 HB2 0.25 0.04 0.15 -0.04 2.28 2.68 2kq7A9 PRO 32 HB3 0.09 0.04 0.09 -0.04 2.02 2.20 2kq7A9 PRO 32 HG2 0.14 0.00 0.13 -0.04 2.03 2.26 2kq7A9 PRO 32 HG3 -0.01 0.08 0.11 -0.04 2.03 2.17 2kq7A9 PRO 32 HD2 -0.47 0.04 0.19 -0.04 3.68 3.40 2kq7A9 PRO 32 HD3 -0.14 0.28 0.09 -0.04 3.65 3.84 2kq7A9 VAL 33 H 0.07 0.33 0.37 -0.55 8.24 8.46 2kq7A9 VAL 33 HA 0.17 0.06 0.76 -0.75 4.13 4.37 2kq7A9 VAL 33 HB -0.02 -0.01 -0.05 -0.04 2.12 2.00 2kq7A9 VAL 33 HG13 -0.01 -0.01 -0.14 -0.04 0.97 0.76 2kq7A9 VAL 33 HG23 0.04 -0.01 0.12 -0.04 0.95 1.06 2kq7A9 ILE 34 H 0.00 0.62 0.29 -0.55 8.25 8.61 2kq7A9 ILE 34 HA 0.08 0.16 1.00 -0.75 4.18 4.66 2kq7A9 ILE 34 HB -0.33 0.02 0.06 -0.04 1.89 1.61 2kq7A9 ILE 34 HG12 -0.10 0.06 -0.13 -0.04 1.49 1.27 2kq7A9 ILE 34 HG13 -0.01 -0.02 -0.40 -0.04 1.21 0.74 2kq7A9 ILE 34 HG23 -0.10 -0.00 -0.14 -0.04 0.93 0.65 2kq7A9 ILE 34 HD13 -0.82 -0.01 -0.07 -0.04 0.88 -0.06 2kq7A9 CYS 35 H 0.18 0.27 0.16 -0.55 8.50 8.56 2kq7A9 CYS 35 HA 0.01 0.18 0.97 -0.75 4.58 4.99 2kq7A9 CYS 35 HB2 -0.29 -0.08 -0.10 -0.04 2.97 2.45 2kq7A9 CYS 35 HB3 0.05 0.07 0.01 -0.04 2.97 3.05 2kq7A9 GLU 36 H 0.06 0.58 0.40 -0.55 8.60 9.09 2kq7A9 GLU 36 HA 0.10 0.22 0.92 -0.75 4.29 4.78 2kq7A9 GLU 36 HB2 0.06 0.01 0.05 -0.04 2.09 2.16 2kq7A9 GLU 36 HB3 0.06 -0.03 0.07 -0.04 1.99 2.05 2kq7A9 GLU 36 HG2 0.12 0.07 -0.10 -0.04 2.34 2.40 2kq7A9 GLU 36 HG3 0.22 0.01 -0.12 -0.04 2.34 2.41 2kq7A9 LYS 37 H 0.08 0.16 0.13 -0.55 8.42 8.23 2kq7A9 LYS 37 HA 0.13 0.13 0.94 -0.75 4.32 4.77 2kq7A9 LYS 37 HB2 0.06 0.12 0.05 -0.04 1.87 2.05 2kq7A9 LYS 37 HB3 0.14 0.01 0.04 -0.04 1.79 1.94 2kq7A9 LYS 37 HG2 0.05 -0.10 0.24 -0.04 1.46 1.61 2kq7A9 LYS 37 HG3 0.04 0.05 0.08 -0.04 1.46 1.59 2kq7A9 LYS 37 HD2 0.04 -0.02 0.05 -0.04 1.69 1.72 2kq7A9 LYS 37 HD3 0.07 0.04 0.03 -0.04 1.68 1.78 2kq7A9 LYS 37 HE2 0.06 -0.10 0.13 -0.04 2.99 3.05 2kq7A9 LYS 37 HE3 0.05 0.01 0.05 -0.04 2.99 3.05 2kq7A9 ALA 38 H -0.05 0.18 0.11 -0.55 8.40 8.09 2kq7A9 ALA 38 HA 0.03 -0.00 0.26 -0.75 4.34 3.87 2kq7A9 ALA 38 HB3 0.01 -0.01 -0.02 -0.04 1.41 1.35 2kq7A9 GLU 39 H 0.03 0.03 0.10 -0.55 8.60 8.21 2kq7A9 GLU 39 HA 0.01 0.22 0.66 -0.75 4.29 4.42 2kq7A9 GLU 39 HB2 0.02 -0.09 0.15 -0.04 2.09 2.13 2kq7A9 GLU 39 HB3 0.01 0.02 0.02 -0.04 1.99 2.00 2kq7A9 GLU 39 HG2 0.01 -0.01 0.02 -0.04 2.34 2.33 2kq7A9 GLU 39 HG3 0.01 0.09 -0.00 -0.04 2.34 2.40 2kq7A9 LYS 40 H 0.01 0.03 0.04 -0.55 8.42 7.94 2kq7A9 LYS 40 HA -0.01 0.22 0.88 -0.75 4.32 4.66 2kq7A9 LYS 40 HB2 0.01 -0.03 0.03 -0.04 1.87 1.84 2kq7A9 LYS 40 HB3 0.01 -0.03 0.15 -0.04 1.79 1.89 2kq7A9 LYS 40 HG2 -0.01 0.03 -0.11 -0.04 1.46 1.33 2kq7A9 LYS 40 HG3 0.00 0.02 0.01 -0.04 1.46 1.45 2kq7A9 LYS 40 HD2 0.02 -0.07 0.02 -0.04 1.69 1.62 2kq7A9 LYS 40 HD3 0.00 0.21 0.06 -0.04 1.68 1.91 2kq7A9 LYS 40 HE2 0.02 0.03 0.00 -0.04 2.99 3.00 2kq7A9 LYS 40 HE3 0.04 -0.04 0.01 -0.04 2.99 2.96 2kq7A9 SER 41 H -0.03 0.38 0.01 -0.55 8.46 8.27 2kq7A9 SER 41 HA -0.06 0.03 0.47 -0.75 4.49 4.17 2kq7A9 SER 41 HB2 -0.15 -0.10 -0.00 -0.04 3.95 3.65 2kq7A9 SER 41 HB3 -0.10 0.06 0.10 -0.04 3.93 3.96 2kq7A9 ASP 42 H -0.07 0.14 0.10 -0.55 8.40 8.02 2kq7A9 ASP 42 HA -0.04 0.17 0.54 -0.75 4.63 4.55 2kq7A9 ASP 42 HB2 -0.05 0.00 0.02 -0.04 2.71 2.64 2kq7A9 ASP 42 HB3 -0.03 0.03 0.12 -0.04 2.70 2.78 2kq7A9 ILE 43 H -0.11 -0.13 -0.48 -0.55 8.25 6.98 2kq7A9 ILE 43 HA -0.05 0.13 0.47 -0.75 4.18 3.98 2kq7A9 ILE 43 HB -0.20 -0.28 0.09 -0.04 1.89 1.46 2kq7A9 ILE 43 HG12 0.07 0.25 -0.12 -0.04 1.49 1.64 2kq7A9 ILE 43 HG13 -0.03 0.01 -0.01 -0.04 1.21 1.14 2kq7A9 ILE 43 HG23 -0.44 0.06 -0.10 -0.04 0.93 0.41 2kq7A9 ILE 43 HD13 -0.13 -0.01 -0.22 -0.04 0.88 0.48 2kq7A9 PRO 44 HA 0.02 0.04 0.39 -0.51 4.44 4.38 2kq7A9 PRO 44 HB2 0.04 0.09 -0.11 -0.04 2.28 2.27 2kq7A9 PRO 44 HB3 0.02 0.01 0.07 -0.04 2.02 2.09 2kq7A9 PRO 44 HG2 0.06 0.02 0.00 -0.04 2.03 2.07 2kq7A9 PRO 44 HG3 0.02 0.07 0.04 -0.04 2.03 2.13 2kq7A9 PRO 44 HD2 0.02 -0.00 0.17 -0.04 3.68 3.83 2kq7A9 PRO 44 HD3 0.00 0.21 0.22 -0.04 3.65 4.04 2kq7A9 GLU 45 H 0.05 0.09 0.11 -0.55 8.60 8.30 2kq7A9 GLU 45 HA 0.21 0.03 0.46 -0.75 4.29 4.24 2kq7A9 GLU 45 HB2 0.05 -0.03 0.14 -0.04 2.09 2.21 2kq7A9 GLU 45 HB3 0.05 0.01 0.04 -0.04 1.99 2.05 2kq7A9 GLU 45 HG2 0.12 -0.02 0.03 -0.04 2.34 2.43 2kq7A9 GLU 45 HG3 0.06 -0.05 0.01 -0.04 2.34 2.32 2kq7A9 ILE 46 H 0.13 0.10 0.14 -0.55 8.25 8.07 2kq7A9 ILE 46 HA -0.00 0.05 0.38 -0.75 4.18 3.85 2kq7A9 ILE 46 HB -0.13 0.08 -0.02 -0.04 1.89 1.79 2kq7A9 ILE 46 HG12 -0.05 0.02 -0.05 -0.04 1.49 1.37 2kq7A9 ILE 46 HG13 -0.23 0.05 0.05 -0.04 1.21 1.04 2kq7A9 ILE 46 HG23 -0.08 -0.03 -0.09 -0.04 0.93 0.69 2kq7A9 ILE 46 HD13 -0.48 -0.02 -0.08 -0.04 0.88 0.26 2kq7A9 ASP 47 H -0.04 0.10 0.13 -0.55 8.40 8.04 2kq7A9 ASP 47 HA -0.04 0.12 0.46 -0.75 4.63 4.41 2kq7A9 ASP 47 HB2 -0.05 -0.07 0.16 -0.04 2.71 2.71 2kq7A9 ASP 47 HB3 -0.05 -0.02 0.00 -0.04 2.70 2.59 2kq7A9 LYS 48 H -0.12 0.02 0.00 -0.55 8.42 7.77 2kq7A9 LYS 48 HA -0.17 -0.04 0.39 -0.75 4.32 3.75 2kq7A9 LYS 48 HB2 -0.24 -0.02 0.06 -0.04 1.87 1.63 2kq7A9 LYS 48 HB3 -0.46 0.11 -0.13 -0.04 1.79 1.27 2kq7A9 LYS 48 HG2 -0.15 -0.04 0.09 -0.04 1.46 1.32 2kq7A9 LYS 48 HG3 -0.12 -0.02 0.06 -0.04 1.46 1.35 2kq7A9 LYS 48 HD2 -0.08 -0.01 0.03 -0.04 1.69 1.59 2kq7A9 LYS 48 HD3 -0.16 0.00 0.00 -0.04 1.68 1.48 2kq7A9 LYS 48 HE2 -0.08 -0.05 0.05 -0.04 2.99 2.86 2kq7A9 LYS 48 HE3 -0.22 0.30 0.11 -0.04 2.99 3.14 2kq7A9 ARG 49 H -0.20 -0.02 0.21 -0.55 8.46 7.90 2kq7A9 ARG 49 HA -0.12 0.26 0.80 -0.75 4.34 4.53 2kq7A9 ARG 49 HB2 -0.08 0.00 0.03 -0.04 1.90 1.82 2kq7A9 ARG 49 HB3 -0.10 0.09 0.05 -0.04 1.80 1.80 2kq7A9 ARG 49 HG2 -0.14 -0.01 0.15 -0.04 1.67 1.62 2kq7A9 ARG 49 HG3 -0.11 -0.06 0.09 -0.04 1.67 1.55 2kq7A9 ARG 49 HD2 -0.08 -0.01 0.01 -0.04 3.22 3.09 2kq7A9 ARG 49 HD3 -0.09 0.04 0.01 -0.04 3.22 3.14 2kq7A9 LYS 50 H -0.19 -0.05 0.14 -0.55 8.42 7.77 2kq7A9 LYS 50 HA -0.02 0.28 0.90 -0.75 4.32 4.73 2kq7A9 LYS 50 HB2 -0.03 0.01 0.01 -0.04 1.87 1.82 2kq7A9 LYS 50 HB3 -0.03 -0.06 0.04 -0.04 1.79 1.70 2kq7A9 LYS 50 HG2 0.06 -0.07 -0.24 -0.04 1.46 1.17 2kq7A9 LYS 50 HG3 0.06 0.13 0.03 -0.04 1.46 1.63 2kq7A9 LYS 50 HD2 0.09 -0.03 -0.06 -0.04 1.69 1.65 2kq7A9 LYS 50 HD3 0.14 0.01 -0.08 -0.04 1.68 1.70 2kq7A9 LYS 50 HE2 0.09 0.04 -0.03 -0.04 2.99 3.04 2kq7A9 LYS 50 HE3 0.02 -0.04 -0.02 -0.04 2.99 2.90 2kq7A9 TYR 51 H 0.20 0.38 0.10 -0.55 8.29 8.42 2kq7A9 TYR 51 HA 0.05 0.16 0.87 -0.75 4.56 4.90 2kq7A9 TYR 51 HB2 0.16 -0.00 0.08 -0.04 3.06 3.26 2kq7A9 TYR 51 HB3 0.34 -0.01 -0.08 -0.04 2.98 3.19 2kq7A9 TYR 51 HD2 0.01 0.02 -0.13 -0.04 7.15 7.01 2kq7A9 TYR 51 HE2 -0.13 0.04 -0.12 -0.04 6.85 6.60 2kq7A9 LEU 52 H 0.04 0.19 -0.03 -0.55 8.37 8.02 2kq7A9 LEU 52 HA -0.06 0.08 0.44 -0.75 4.35 4.05 2kq7A9 LEU 52 HB2 -0.06 -0.01 0.13 -0.04 1.64 1.65 2kq7A9 LEU 52 HB3 -0.19 0.01 0.02 -0.04 1.64 1.43 2kq7A9 LEU 52 HG -0.64 0.00 -0.04 -0.04 1.64 0.92 2kq7A9 LEU 52 HD13 -0.65 0.03 -0.09 -0.04 0.93 0.18 2kq7A9 LEU 52 HD23 0.11 0.00 -0.13 -0.04 0.89 0.83 2kq7A9 VAL 53 H -0.05 0.34 0.33 -0.55 8.24 8.31 2kq7A9 VAL 53 HA 0.00 0.20 0.94 -0.75 4.13 4.52 2kq7A9 VAL 53 HB -0.11 -0.02 -0.02 -0.04 2.12 1.94 2kq7A9 VAL 53 HG13 0.06 -0.01 -0.14 -0.04 0.97 0.84 2kq7A9 VAL 53 HG23 -0.12 0.06 0.12 -0.04 0.95 0.96 2kq7A9 PRO 54 HA -0.08 0.20 0.53 -0.51 4.44 4.57 2kq7A9 PRO 54 HB2 -0.04 -0.17 0.04 -0.04 2.28 2.08 2kq7A9 PRO 54 HB3 -0.05 0.15 0.12 -0.04 2.02 2.20 2kq7A9 PRO 54 HG2 -0.02 -0.10 0.04 -0.04 2.03 1.90 2kq7A9 PRO 54 HG3 -0.01 0.12 0.05 -0.04 2.03 2.15 2kq7A9 PRO 54 HD2 0.00 0.06 0.24 -0.04 3.68 3.94 2kq7A9 PRO 54 HD3 -0.02 0.26 0.18 -0.04 3.65 4.03 2kq7A9 ALA 55 H -0.07 0.36 0.22 -0.55 8.40 8.36 2kq7A9 ALA 55 HA -0.10 0.09 0.40 -0.75 4.34 3.98 2kq7A9 ALA 55 HB3 -0.07 0.06 0.05 -0.04 1.41 1.41 2kq7A9 ASP 56 H -0.04 0.03 -0.48 -0.55 8.40 7.36 2kq7A9 ASP 56 HA -0.02 0.20 0.81 -0.75 4.63 4.87 2kq7A9 ASP 56 HB2 -0.01 0.01 0.00 -0.04 2.71 2.66 2kq7A9 ASP 56 HB3 -0.01 0.04 0.12 -0.04 2.70 2.81 2kq7A9 LEU 57 H -0.04 0.41 -0.38 -0.55 8.37 7.82 2kq7A9 LEU 57 HA 0.01 0.04 0.46 -0.75 4.35 4.10 2kq7A9 LEU 57 HB2 -0.03 0.14 0.14 -0.04 1.64 1.85 2kq7A9 LEU 57 HB3 -0.07 -0.07 -0.01 -0.04 1.64 1.45 2kq7A9 LEU 57 HG 0.04 0.04 0.01 -0.04 1.64 1.69 2kq7A9 LEU 57 HD13 0.06 -0.04 -0.19 -0.04 0.93 0.72 2kq7A9 LEU 57 HD23 0.07 -0.03 0.06 -0.04 0.89 0.94 2kq7A9 THR 58 H 0.05 0.12 0.23 -0.55 8.28 8.12 2kq7A9 THR 58 HA 0.02 0.20 0.90 -0.75 4.39 4.76 2kq7A9 THR 58 HB 0.04 0.15 0.13 -0.04 4.32 4.60 2kq7A9 THR 58 HG23 0.02 0.08 -0.00 -0.04 1.22 1.28 2kq7A9 VAL 59 H 0.05 0.32 -0.05 -0.55 8.24 8.00 2kq7A9 VAL 59 HA 0.11 0.07 0.30 -0.75 4.13 3.86 2kq7A9 VAL 59 HB 0.06 -0.04 0.10 -0.04 2.12 2.20 2kq7A9 VAL 59 HG13 0.10 0.03 -0.12 -0.04 0.97 0.94 2kq7A9 VAL 59 HG23 0.05 0.02 -0.09 -0.04 0.95 0.89 2kq7A9 GLY 60 H 0.08 0.29 -0.06 -0.55 8.43 8.18 2kq7A9 GLY 60 HA2 0.07 0.09 0.42 -0.51 4.01 4.08 2kq7A9 GLY 60 HA3 0.08 0.11 0.32 -0.51 4.01 4.01 2kq7A9 GLN 61 H 0.12 0.09 -0.27 -0.55 8.47 7.86 2kq7A9 GLN 61 HA 0.18 0.07 0.43 -0.75 4.36 4.29 2kq7A9 GLN 61 HB2 0.09 -0.06 0.19 -0.04 2.15 2.33 2kq7A9 GLN 61 HB3 0.12 0.04 0.09 -0.04 2.02 2.23 2kq7A9 GLN 61 HG2 0.08 0.02 0.05 -0.04 2.40 2.50 2kq7A9 GLN 61 HG3 0.06 0.02 0.07 -0.04 2.39 2.51 2kq7A9 GLN 61 HE21 0.04 -0.02 0.09 -0.04 6.97 7.04 2kq7A9 GLN 61 HE22 0.02 0.06 0.03 -0.04 7.69 7.77 2kq7A9 PHE 62 H 0.24 0.51 -0.16 -0.55 8.34 8.39 2kq7A9 PHE 62 HA 0.04 0.04 0.40 -0.75 4.62 4.35 2kq7A9 PHE 62 HB2 0.02 0.00 0.02 -0.04 3.15 3.15 2kq7A9 PHE 62 HB3 0.02 0.09 0.05 -0.04 3.06 3.18 2kq7A9 PHE 62 HD2 -0.01 -0.01 -0.09 -0.04 7.28 7.13 2kq7A9 PHE 62 HE2 -0.10 0.01 -0.15 -0.04 7.38 7.10 2kq7A9 PHE 62 HZ -0.49 0.03 -0.14 -0.04 7.32 6.68 2kq7A9 VAL 63 H 0.17 0.54 -0.09 -0.55 8.24 8.30 2kq7A9 VAL 63 HA -0.01 0.01 0.43 -0.75 4.13 3.80 2kq7A9 VAL 63 HB 0.04 0.08 0.16 -0.04 2.12 2.37 2kq7A9 VAL 63 HG13 0.04 0.00 0.10 -0.04 0.97 1.08 2kq7A9 VAL 63 HG23 0.14 -0.04 0.07 -0.04 0.95 1.07 2kq7A9 TYR 64 H 0.16 0.44 -0.24 -0.55 8.29 8.10 2kq7A9 TYR 64 HA 0.01 0.06 0.46 -0.75 4.56 4.33 2kq7A9 TYR 64 HB2 0.03 0.14 0.21 -0.04 3.06 3.40 2kq7A9 TYR 64 HB3 0.02 0.01 0.04 -0.04 2.98 3.01 2kq7A9 TYR 64 HD2 0.02 -0.02 0.02 -0.04 7.15 7.13 2kq7A9 TYR 64 HE2 0.01 -0.01 -0.00 -0.04 6.85 6.81 2kq7A9 VAL 65 H 0.11 0.53 -0.03 -0.55 8.24 8.30 2kq7A9 VAL 65 HA 0.04 0.04 0.42 -0.75 4.13 3.87 2kq7A9 VAL 65 HB 0.00 -0.02 0.01 -0.04 2.12 2.07 2kq7A9 VAL 65 HG13 0.04 -0.00 0.05 -0.04 0.97 1.02 2kq7A9 VAL 65 HG23 -0.05 0.04 0.09 -0.04 0.95 0.99 2kq7A9 ILE 66 H -0.12 0.49 -0.31 -0.55 8.25 7.77 2kq7A9 ILE 66 HA -0.16 0.00 0.35 -0.75 4.18 3.62 2kq7A9 ILE 66 HB -0.14 0.14 0.16 -0.04 1.89 2.01 2kq7A9 ILE 66 HG12 -0.82 0.15 0.02 -0.04 1.49 0.80 2kq7A9 ILE 66 HG13 -0.47 -0.09 -0.13 -0.04 1.21 0.48 2kq7A9 ILE 66 HG23 -0.05 -0.02 -0.24 -0.04 0.93 0.57 2kq7A9 ILE 66 HD13 -0.41 -0.02 -0.08 -0.04 0.88 0.33 2kq7A9 ARG 67 H -0.00 0.51 -0.15 -0.55 8.46 8.26 2kq7A9 ARG 67 HA 0.01 -0.02 0.33 -0.75 4.34 3.91 2kq7A9 ARG 67 HB2 0.03 0.16 0.20 -0.04 1.90 2.24 2kq7A9 ARG 67 HB3 0.05 0.04 -0.05 -0.04 1.80 1.79 2kq7A9 ARG 67 HG2 0.01 0.03 0.02 -0.04 1.67 1.69 2kq7A9 ARG 67 HG3 0.01 -0.09 0.09 -0.04 1.67 1.63 2kq7A9 ARG 67 HD2 0.02 -0.01 -0.00 -0.04 3.22 3.18 2kq7A9 ARG 67 HD3 0.01 0.16 0.02 -0.04 3.22 3.36 2kq7A9 LYS 68 H 0.04 0.29 -0.48 -0.55 8.42 7.71 2kq7A9 LYS 68 HA 0.02 0.09 0.53 -0.75 4.32 4.21 2kq7A9 LYS 68 HB2 0.05 0.01 0.09 -0.04 1.87 1.97 2kq7A9 LYS 68 HB3 0.02 0.10 0.09 -0.04 1.79 1.96 2kq7A9 LYS 68 HG2 0.00 -0.06 0.01 -0.04 1.46 1.38 2kq7A9 LYS 68 HG3 0.01 0.00 0.06 -0.04 1.46 1.49 2kq7A9 LYS 68 HD2 0.02 0.03 0.07 -0.04 1.69 1.77 2kq7A9 LYS 68 HD3 0.03 -0.00 0.01 -0.04 1.68 1.68 2kq7A9 LYS 68 HE2 0.00 -0.01 0.02 -0.04 2.99 2.96 2kq7A9 LYS 68 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 2kq7A9 ARG 69 H -0.01 0.39 -0.23 -0.55 8.46 8.06 2kq7A9 ARG 69 HA -0.01 0.05 0.59 -0.75 4.34 4.21 2kq7A9 ARG 69 HB2 -0.04 0.09 0.24 -0.04 1.90 2.15 2kq7A9 ARG 69 HB3 -0.03 -0.07 -0.03 -0.04 1.80 1.63 2kq7A9 ARG 69 HG2 -0.02 0.05 -0.04 -0.04 1.67 1.63 2kq7A9 ARG 69 HG3 -0.01 -0.06 -0.06 -0.04 1.67 1.50 2kq7A9 ARG 69 HD2 -0.02 0.04 0.06 -0.04 3.22 3.25 2kq7A9 ARG 69 HD3 -0.03 -0.04 0.00 -0.04 3.22 3.11 2kq7A9 ILE 70 H -0.01 0.65 0.04 -0.55 8.25 8.38 2kq7A9 ILE 70 HA 0.00 0.07 0.49 -0.75 4.18 3.99 2kq7A9 ILE 70 HB 0.03 -0.03 -0.02 -0.04 1.89 1.83 2kq7A9 ILE 70 HG12 -0.02 -0.04 -0.07 -0.04 1.49 1.33 2kq7A9 ILE 70 HG13 -0.01 0.24 0.02 -0.04 1.21 1.42 2kq7A9 ILE 70 HG23 0.07 0.01 0.01 -0.04 0.93 0.98 2kq7A9 ILE 70 HD13 0.16 -0.02 -0.13 -0.04 0.88 0.85 2kq7A9 MET 71 H 0.00 0.10 -0.92 -0.55 8.47 7.11 2kq7A9 MET 71 HA 0.01 0.05 0.22 -0.75 4.52 4.04 2kq7A9 MET 71 HB2 0.01 0.10 -0.01 -0.04 2.15 2.20 2kq7A9 MET 71 HB3 0.01 -0.08 0.11 -0.04 2.03 2.02 2kq7A9 MET 71 HG2 -0.00 0.07 -0.47 -0.04 2.63 2.19 2kq7A9 MET 71 HG3 0.00 -0.08 -0.09 -0.04 2.56 2.35 2kq7A9 MET 71 HE3 0.00 -0.04 0.02 -0.04 2.10 2.04 2kq7A9 LEU 72 H 0.01 0.07 -0.51 -0.55 8.37 7.39 2kq7A9 LEU 72 HA 0.01 0.08 0.43 -0.75 4.35 4.11 2kq7A9 LEU 72 HB2 0.02 -0.03 -0.04 -0.04 1.64 1.54 2kq7A9 LEU 72 HB3 0.01 -0.04 0.02 -0.04 1.64 1.59 2kq7A9 LEU 72 HG 0.00 0.21 -0.17 -0.04 1.64 1.64 2kq7A9 LEU 72 HD13 -0.00 -0.03 -0.07 -0.04 0.93 0.78 2kq7A9 LEU 72 HD23 -0.00 0.04 -0.33 -0.04 0.89 0.55 2kq7A9 PRO 73 HA 0.01 0.13 0.42 -0.51 4.44 4.49 2kq7A9 PRO 73 HB2 0.01 -0.18 0.08 -0.04 2.28 2.15 2kq7A9 PRO 73 HB3 0.01 0.06 0.14 -0.04 2.02 2.19 2kq7A9 PRO 73 HG2 0.00 -0.07 0.02 -0.04 2.03 1.94 2kq7A9 PRO 73 HG3 0.00 0.05 0.08 -0.04 2.03 2.12 2kq7A9 PRO 73 HD2 0.00 0.05 0.18 -0.04 3.68 3.87 2kq7A9 PRO 73 HD3 0.01 0.24 0.23 -0.04 3.65 4.09 2kq7A9 PRO 74 HA 0.01 0.19 0.45 -0.51 4.44 4.58 2kq7A9 PRO 74 HB2 0.01 0.02 -0.01 -0.04 2.28 2.26 2kq7A9 PRO 74 HB3 0.02 0.03 0.11 -0.04 2.02 2.14 2kq7A9 PRO 74 HG2 0.01 -0.00 0.07 -0.04 2.03 2.06 2kq7A9 PRO 74 HG3 0.01 0.04 0.08 -0.04 2.03 2.12 2kq7A9 PRO 74 HD2 0.01 0.06 0.24 -0.04 3.68 3.95 2kq7A9 PRO 74 HD3 0.01 0.19 0.19 -0.04 3.65 4.01 2kq7A9 GLU 75 H 0.01 0.05 -0.23 -0.55 8.60 7.88 2kq7A9 GLU 75 HA 0.00 0.02 0.33 -0.75 4.29 3.88 2kq7A9 GLU 75 HB2 0.00 0.01 -0.02 -0.04 2.09 2.04 2kq7A9 GLU 75 HB3 0.00 -0.00 0.03 -0.04 1.99 1.98 2kq7A9 GLU 75 HG2 0.00 -0.00 0.04 -0.04 2.34 2.34 2kq7A9 GLU 75 HG3 0.00 -0.05 0.07 -0.04 2.34 2.32 2kq7A9 LYS 76 H 0.01 0.22 -0.60 -0.55 8.42 7.49 2kq7A9 LYS 76 HA 0.01 0.16 0.85 -0.75 4.32 4.59 2kq7A9 LYS 76 HB2 -0.00 0.03 -0.07 -0.04 1.87 1.78 2kq7A9 LYS 76 HB3 -0.01 -0.04 0.13 -0.04 1.79 1.83 2kq7A9 LYS 76 HG2 -0.00 0.12 -0.20 -0.04 1.46 1.34 2kq7A9 LYS 76 HG3 -0.00 -0.07 -0.23 -0.04 1.46 1.11 2kq7A9 LYS 76 HD2 -0.02 0.00 -0.04 -0.04 1.69 1.59 2kq7A9 LYS 76 HD3 -0.02 0.01 0.01 -0.04 1.68 1.64 2kq7A9 LYS 76 HE2 -0.01 0.00 -0.05 -0.04 2.99 2.89 2kq7A9 LYS 76 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.88 2kq7A9 ALA 77 H 0.02 0.20 0.19 -0.55 8.40 8.26 2kq7A9 ALA 77 HA 0.02 0.20 0.76 -0.75 4.34 4.57 2kq7A9 ALA 77 HB3 0.08 0.00 -0.06 -0.04 1.41 1.40 2kq7A9 ILE 78 H 0.03 0.24 0.16 -0.55 8.25 8.14 2kq7A9 ILE 78 HA -0.31 0.18 0.87 -0.75 4.18 4.16 2kq7A9 ILE 78 HB -0.02 -0.01 -0.07 -0.04 1.89 1.75 2kq7A9 ILE 78 HG12 -0.11 -0.06 -0.23 -0.04 1.49 1.05 2kq7A9 ILE 78 HG13 -0.04 -0.06 -0.73 -0.04 1.21 0.33 2kq7A9 ILE 78 HG23 -0.06 -0.00 -0.27 -0.04 0.93 0.55 2kq7A9 ILE 78 HD13 0.02 0.01 -0.15 -0.04 0.88 0.72 2kq7A9 PHE 79 H -0.70 0.67 0.32 -0.55 8.34 8.07 2kq7A9 PHE 79 HA 0.04 0.11 0.81 -0.75 4.62 4.83 2kq7A9 PHE 79 HB2 0.08 0.05 -0.06 -0.04 3.15 3.18 2kq7A9 PHE 79 HB3 0.03 0.03 -0.06 -0.04 3.06 3.02 2kq7A9 PHE 79 HD2 0.07 -0.00 -0.37 -0.04 7.28 6.94 2kq7A9 PHE 79 HE2 -0.00 0.06 -0.48 -0.04 7.38 6.92 2kq7A9 PHE 79 HZ -0.01 -0.18 -0.36 -0.04 7.32 6.73 2kq7A9 ILE 80 H 0.24 0.13 0.16 -0.55 8.25 8.22 2kq7A9 ILE 80 HA 0.11 0.34 1.16 -0.75 4.18 5.03 2kq7A9 ILE 80 HB 0.21 -0.05 0.01 -0.04 1.89 2.02 2kq7A9 ILE 80 HG12 0.12 -0.06 -0.05 -0.04 1.49 1.46 2kq7A9 ILE 80 HG13 0.12 0.01 -0.14 -0.04 1.21 1.16 2kq7A9 ILE 80 HG23 0.07 -0.00 -0.15 -0.04 0.93 0.80 2kq7A9 ILE 80 HD13 0.01 0.03 -0.25 -0.04 0.88 0.62 2kq7A9 PHE 81 H -0.18 0.65 0.40 -0.55 8.34 8.66 2kq7A9 PHE 81 HA 0.08 0.19 0.99 -0.75 4.62 5.13 2kq7A9 PHE 81 HB2 0.06 0.15 -0.26 -0.04 3.15 3.05 2kq7A9 PHE 81 HB3 0.15 -0.00 -0.25 -0.04 3.06 2.92 2kq7A9 PHE 81 HD2 0.06 -0.00 -0.27 -0.04 7.28 7.03 2kq7A9 PHE 81 HE2 -0.01 -0.05 -0.13 -0.04 7.38 7.15 2kq7A9 PHE 81 HZ 0.00 -0.03 -0.10 -0.04 7.32 7.16 2kq7A9 VAL 82 H 0.21 0.87 0.39 -0.55 8.24 9.15 2kq7A9 VAL 82 HA -0.15 0.12 1.00 -0.75 4.13 4.34 2kq7A9 VAL 82 HB -0.91 0.04 0.02 -0.04 2.12 1.22 2kq7A9 VAL 82 HG13 -0.15 0.05 0.07 -0.04 0.97 0.91 2kq7A9 VAL 82 HG23 0.07 -0.00 0.02 -0.04 0.95 1.00 2kq7A9 ASN 83 H -0.09 0.24 0.17 -0.55 8.53 8.30 2kq7A9 ASN 83 HA 0.02 0.05 0.34 -0.75 4.76 4.42 2kq7A9 ASN 83 HB2 -0.14 -0.01 -0.23 -0.04 2.88 2.46 2kq7A9 ASN 83 HB3 0.06 0.07 0.22 -0.04 2.79 3.10 2kq7A9 ASN 83 HD21 0.24 0.02 -0.00 -0.04 7.03 7.25 2kq7A9 ASN 83 HD22 0.10 0.01 0.02 -0.04 7.74 7.84 2kq7A9 ASP 84 H 0.36 0.05 -0.29 -0.55 8.40 7.98 2kq7A9 ASP 84 HA 0.00 -0.01 0.16 -0.75 4.63 4.03 2kq7A9 ASP 84 HB2 0.07 -0.08 -0.19 -0.04 2.71 2.46 2kq7A9 ASP 84 HB3 0.02 0.20 0.06 -0.04 2.70 2.95 2kq7A9 THR 85 H 0.21 0.34 -0.69 -0.55 8.28 7.59 2kq7A9 THR 85 HA 0.01 0.14 0.87 -0.75 4.39 4.65 2kq7A9 THR 85 HB 0.09 0.12 0.03 -0.04 4.32 4.52 2kq7A9 THR 85 HG23 0.06 -0.07 -0.11 -0.04 1.22 1.06 2kq7A9 LEU 86 H 0.03 0.19 0.10 -0.55 8.37 8.14 2kq7A9 LEU 86 HA 0.16 0.16 1.03 -0.75 4.35 4.94 2kq7A9 LEU 86 HB2 0.04 -0.03 -0.02 -0.04 1.64 1.59 2kq7A9 LEU 86 HB3 -0.00 -0.03 0.15 -0.04 1.64 1.72 2kq7A9 LEU 86 HG 0.06 0.14 -0.06 -0.04 1.64 1.74 2kq7A9 LEU 86 HD13 0.29 -0.01 -0.13 -0.04 0.93 1.04 2kq7A9 LEU 86 HD23 -0.18 -0.03 -0.07 -0.04 0.89 0.57 2kq7A9 PRO 87 HA 0.06 0.08 0.42 -0.51 4.44 4.49 2kq7A9 PRO 87 HB2 0.07 0.02 0.05 -0.04 2.28 2.38 2kq7A9 PRO 87 HB3 0.09 0.02 0.09 -0.04 2.02 2.19 2kq7A9 PRO 87 HG2 0.09 0.01 0.01 -0.04 2.03 2.09 2kq7A9 PRO 87 HG3 0.11 0.02 0.04 -0.04 2.03 2.16 2kq7A9 PRO 87 HD2 0.14 0.17 0.35 -0.04 3.68 4.29 2kq7A9 PRO 87 HD3 0.13 0.22 0.17 -0.04 3.65 4.13 2kq7A9 PRO 88 HA 0.02 0.14 0.49 -0.51 4.44 4.58 2kq7A9 PRO 88 HB2 0.02 -0.17 0.06 -0.04 2.28 2.14 2kq7A9 PRO 88 HB3 0.01 0.13 0.14 -0.04 2.02 2.27 2kq7A9 PRO 88 HG2 0.03 -0.09 0.11 -0.04 2.03 2.04 2kq7A9 PRO 88 HG3 0.02 0.12 0.09 -0.04 2.03 2.21 2kq7A9 PRO 88 HD2 0.04 0.08 0.24 -0.04 3.68 4.00 2kq7A9 PRO 88 HD3 0.03 0.21 0.21 -0.04 3.65 4.06 2kq7A9 THR 89 H 0.02 0.23 0.19 -0.55 8.28 8.17 2kq7A9 THR 89 HA 0.04 0.06 0.43 -0.75 4.39 4.17 2kq7A9 THR 89 HB 0.02 0.04 0.01 -0.04 4.32 4.36 2kq7A9 THR 89 HG23 0.03 -0.00 0.06 -0.04 1.22 1.27 2kq7A9 ALA 90 H 0.02 -0.00 -0.44 -0.55 8.40 7.43 2kq7A9 ALA 90 HA 0.02 0.17 0.74 -0.75 4.34 4.52 2kq7A9 ALA 90 HB3 0.02 0.01 0.05 -0.04 1.41 1.44 2kq7A9 ALA 91 H 0.03 0.25 -0.38 -0.55 8.40 7.75 2kq7A9 ALA 91 HA 0.02 0.08 0.35 -0.75 4.34 4.03 2kq7A9 ALA 91 HB3 0.03 0.04 0.11 -0.04 1.41 1.55 2kq7A9 LEU 92 H 0.02 0.18 0.16 -0.55 8.37 8.18 2kq7A9 LEU 92 HA 0.01 0.26 0.88 -0.75 4.35 4.74 2kq7A9 LEU 92 HB2 0.01 0.06 -0.11 -0.04 1.64 1.55 2kq7A9 LEU 92 HB3 0.00 -0.18 0.02 -0.04 1.64 1.44 2kq7A9 LEU 92 HG -0.00 0.02 0.01 -0.04 1.64 1.62 2kq7A9 LEU 92 HD13 -0.01 0.00 0.08 -0.04 0.93 0.95 2kq7A9 LEU 92 HD23 0.00 0.06 -0.01 -0.04 0.89 0.90 2kq7A9 MET 93 H -0.02 0.89 0.21 -0.55 8.47 9.00 2kq7A9 MET 93 HA -0.03 0.02 0.34 -0.75 4.52 4.10 2kq7A9 MET 93 HB2 -0.07 0.13 -0.05 -0.04 2.15 2.12 2kq7A9 MET 93 HB3 -0.08 0.08 -0.03 -0.04 2.03 1.96 2kq7A9 MET 93 HG2 -0.23 0.06 -0.11 -0.04 2.63 2.31 2kq7A9 MET 93 HG3 -0.13 -0.02 -0.11 -0.04 2.56 2.26 2kq7A9 MET 93 HE3 -0.19 0.00 -0.14 -0.04 2.10 1.73 2kq7A9 SER 94 H -0.03 0.28 -0.08 -0.55 8.46 8.08 2kq7A9 SER 94 HA -0.02 0.07 0.33 -0.75 4.49 4.10 2kq7A9 SER 94 HB2 -0.04 0.01 0.14 -0.04 3.95 4.02 2kq7A9 SER 94 HB3 -0.03 0.30 0.22 -0.04 3.93 4.39 2kq7A9 ALA 95 H 0.01 0.14 -0.68 -0.55 8.40 7.32 2kq7A9 ALA 95 HA 0.01 0.13 0.62 -0.75 4.34 4.34 2kq7A9 ALA 95 HB3 0.00 -0.00 0.07 -0.04 1.41 1.44 2kq7A9 ILE 96 H 0.03 0.44 0.11 -0.55 8.25 8.29 2kq7A9 ILE 96 HA 0.03 0.04 0.42 -0.75 4.18 3.92 2kq7A9 ILE 96 HB 0.04 0.04 0.07 -0.04 1.89 2.00 2kq7A9 ILE 96 HG12 0.04 0.16 0.05 -0.04 1.49 1.70 2kq7A9 ILE 96 HG13 0.05 -0.04 -0.10 -0.04 1.21 1.07 2kq7A9 ILE 96 HG23 0.18 0.00 -0.10 -0.04 0.93 0.98 2kq7A9 ILE 96 HD13 0.11 -0.00 0.00 -0.04 0.88 0.95 2kq7A9 TYR 97 H 0.13 0.65 -0.27 -0.55 8.29 8.25 2kq7A9 TYR 97 HA 0.02 0.03 0.37 -0.75 4.56 4.22 2kq7A9 TYR 97 HB2 -0.05 -0.03 -0.09 -0.04 3.06 2.85 2kq7A9 TYR 97 HB3 -0.04 0.07 -0.01 -0.04 2.98 2.96 2kq7A9 TYR 97 HD2 -0.03 0.01 -0.24 -0.04 7.15 6.84 2kq7A9 TYR 97 HE2 -0.03 0.17 -0.10 -0.04 6.85 6.84 2kq7A9 GLN 98 H 0.15 0.29 -0.20 -0.55 8.47 8.16 2kq7A9 GLN 98 HA -0.08 0.07 0.46 -0.75 4.36 4.06 2kq7A9 GLN 98 HB2 0.12 0.05 0.14 -0.04 2.15 2.42 2kq7A9 GLN 98 HB3 0.02 0.02 0.15 -0.04 2.02 2.17 2kq7A9 GLN 98 HG2 0.01 -0.04 -0.00 -0.04 2.40 2.33 2kq7A9 GLN 98 HG3 -0.02 0.02 -0.06 -0.04 2.39 2.29 2kq7A9 GLN 98 HE21 -0.00 -0.01 0.01 -0.04 6.97 6.93 2kq7A9 GLN 98 HE22 0.01 -0.00 0.01 -0.04 7.69 7.67 2kq7A9 GLU 99 H -0.07 0.57 -0.15 -0.55 8.60 8.41 2kq7A9 GLU 99 HA -0.14 0.02 0.40 -0.75 4.29 3.81 2kq7A9 GLU 99 HB2 -0.18 -0.02 0.10 -0.04 2.09 1.96 2kq7A9 GLU 99 HB3 -0.38 -0.01 0.15 -0.04 1.99 1.71 2kq7A9 GLU 99 HG2 -0.38 -0.07 -0.04 -0.04 2.34 1.81 2kq7A9 GLU 99 HG3 -1.09 0.03 -0.29 -0.04 2.34 0.95 2kq7A9 HIS 100 H -0.18 0.37 -0.27 -0.55 8.41 7.78 2kq7A9 HIS 100 HA 0.00 0.16 0.71 -0.75 4.63 4.75 2kq7A9 HIS 100 HB2 -0.00 0.02 0.13 -0.04 3.26 3.38 2kq7A9 HIS 100 HB3 0.04 -0.06 0.21 -0.04 3.20 3.35 2kq7A9 HIS 100 HD2 0.01 0.16 0.09 -0.04 6.97 7.20 2kq7A9 HIS 100 HE1 0.04 0.02 -0.10 -0.04 7.75 7.66 2kq7A9 LYS 101 H -0.12 0.18 -0.89 -0.55 8.42 7.03 2kq7A9 LYS 101 HA -0.34 -0.11 0.25 -0.75 4.32 3.37 2kq7A9 LYS 101 HB2 -0.45 0.01 0.12 -0.04 1.87 1.52 2kq7A9 LYS 101 HB3 -0.14 0.23 0.19 -0.04 1.79 2.03 2kq7A9 LYS 101 HG2 -0.10 0.02 -0.09 -0.04 1.46 1.25 2kq7A9 LYS 101 HG3 -0.22 -0.18 -0.11 -0.04 1.46 0.92 2kq7A9 LYS 101 HD2 -0.14 -0.03 -0.06 -0.04 1.69 1.42 2kq7A9 LYS 101 HD3 -0.05 -0.01 0.01 -0.04 1.68 1.59 2kq7A9 LYS 101 HE2 -0.08 0.01 -0.03 -0.04 2.99 2.86 2kq7A9 LYS 101 HE3 -0.02 0.00 -0.02 -0.04 2.99 2.91 2kq7A9 ASP 102 H -0.04 0.44 0.25 -0.55 8.40 8.50 2kq7A9 ASP 102 HA 0.13 0.09 0.42 -0.75 4.63 4.51 2kq7A9 ASP 102 HB2 0.37 0.26 0.27 -0.04 2.71 3.57 2kq7A9 ASP 102 HB3 0.18 -0.14 0.09 -0.04 2.70 2.79 2kq7A9 LYS 103 H 0.09 0.15 0.19 -0.55 8.42 8.29 2kq7A9 LYS 103 HA 0.01 0.15 0.41 -0.75 4.32 4.15 2kq7A9 LYS 103 HB2 0.03 0.02 0.08 -0.04 1.87 1.96 2kq7A9 LYS 103 HB3 0.03 0.03 0.15 -0.04 1.79 1.96 2kq7A9 LYS 103 HG2 0.07 -0.02 0.14 -0.04 1.46 1.61 2kq7A9 LYS 103 HG3 0.08 0.00 -0.04 -0.04 1.46 1.46 2kq7A9 LYS 103 HD2 0.03 0.01 0.03 -0.04 1.69 1.72 2kq7A9 LYS 103 HD3 0.04 -0.00 0.02 -0.04 1.68 1.70 2kq7A9 LYS 103 HE2 0.04 -0.01 -0.02 -0.04 2.99 2.96 2kq7A9 LYS 103 HE3 0.05 0.01 -0.07 -0.04 2.99 2.93 2kq7A9 ASP 104 H 0.09 -0.02 -0.59 -0.55 8.40 7.33 2kq7A9 ASP 104 HA -0.00 0.22 0.79 -0.75 4.63 4.88 2kq7A9 ASP 104 HB2 0.23 -0.02 -0.05 -0.04 2.71 2.83 2kq7A9 ASP 104 HB3 0.09 0.05 0.12 -0.04 2.70 2.92 2kq7A9 GLY 105 H -0.06 0.58 -0.45 -0.55 8.43 7.95 2kq7A9 GLY 105 HA2 -0.18 0.04 0.26 -0.51 4.01 3.62 2kq7A9 GLY 105 HA3 -0.24 0.06 0.40 -0.51 4.01 3.73 2kq7A9 PHE 106 H -0.12 0.09 0.04 -0.55 8.34 7.79 2kq7A9 PHE 106 HA -0.09 0.23 0.63 -0.75 4.62 4.63 2kq7A9 PHE 106 HB2 -0.14 -0.17 -0.15 -0.04 3.15 2.64 2kq7A9 PHE 106 HB3 -0.43 0.02 -0.09 -0.04 3.06 2.52 2kq7A9 PHE 106 HD2 -0.03 -0.07 -0.06 -0.04 7.28 7.09 2kq7A9 PHE 106 HE2 -0.00 -0.06 0.00 -0.04 7.38 7.28 2kq7A9 PHE 106 HZ -0.01 -0.06 0.02 -0.04 7.32 7.23 2kq7A9 LEU 107 H 0.03 0.32 0.15 -0.55 8.37 8.33 2kq7A9 LEU 107 HA -0.11 0.19 0.56 -0.75 4.35 4.24 2kq7A9 LEU 107 HB2 -0.18 0.04 0.06 -0.04 1.64 1.53 2kq7A9 LEU 107 HB3 0.17 -0.06 0.15 -0.04 1.64 1.85 2kq7A9 LEU 107 HG 0.09 -0.08 -0.26 -0.04 1.64 1.35 2kq7A9 LEU 107 HD13 -0.01 -0.06 -0.38 -0.04 0.93 0.44 2kq7A9 LEU 107 HD23 0.09 0.07 -0.17 -0.04 0.89 0.83 2kq7A9 TYR 108 H 0.12 0.28 0.26 -0.55 8.29 8.40 2kq7A9 TYR 108 HA -0.01 0.34 0.94 -0.75 4.56 5.08 2kq7A9 TYR 108 HB2 -0.01 0.01 0.26 -0.04 3.06 3.27 2kq7A9 TYR 108 HB3 -0.03 -0.04 0.05 -0.04 2.98 2.91 2kq7A9 TYR 108 HD2 0.01 0.06 0.06 -0.04 7.15 7.24 2kq7A9 TYR 108 HE2 0.01 -0.06 -0.01 -0.04 6.85 6.76 2kq7A9 VAL 109 H 0.03 0.67 0.43 -0.55 8.24 8.82 2kq7A9 VAL 109 HA -0.12 0.19 1.01 -0.75 4.13 4.46 2kq7A9 VAL 109 HB -0.05 -0.01 -0.20 -0.04 2.12 1.82 2kq7A9 VAL 109 HG13 -0.04 -0.03 -0.27 -0.04 0.97 0.59 2kq7A9 VAL 109 HG23 -0.05 0.04 -0.09 -0.04 0.95 0.81 2kq7A9 THR 110 H -0.35 0.57 0.36 -0.55 8.28 8.31 2kq7A9 THR 110 HA -0.10 0.20 1.00 -0.75 4.39 4.74 2kq7A9 THR 110 HB -1.61 -0.03 -0.01 -0.04 4.32 2.63 2kq7A9 THR 110 HG23 -0.08 0.01 -0.03 -0.04 1.22 1.08 2kq7A9 TYR 111 H 0.16 0.33 0.24 -0.55 8.29 8.47 2kq7A9 TYR 111 HA -0.10 0.25 1.08 -0.75 4.56 5.04 2kq7A9 TYR 111 HB2 -0.11 0.00 -0.06 -0.04 3.06 2.85 2kq7A9 TYR 111 HB3 -0.13 -0.04 -0.10 -0.04 2.98 2.67 2kq7A9 TYR 111 HD2 -0.07 0.01 -0.00 -0.04 7.15 7.06 2kq7A9 TYR 111 HE2 -0.01 0.07 -0.05 -0.04 6.85 6.81 2kq7A9 SER 112 H -0.16 0.61 0.35 -0.55 8.46 8.71 2kq7A9 SER 112 HA -0.39 0.09 0.54 -0.75 4.49 3.98 2kq7A9 SER 112 HB2 -0.15 0.13 -0.04 -0.04 3.95 3.85 2kq7A9 SER 112 HB3 -0.01 0.12 -0.03 -0.04 3.93 3.96 2kq7A9 GLY 113 H -0.24 0.11 0.17 -0.55 8.43 7.93 2kq7A9 GLY 113 HA2 -0.46 0.18 0.90 -0.51 4.01 4.11 2kq7A9 GLY 113 HA3 -0.18 0.04 0.46 -0.51 4.01 3.83 2kq7A9 GLU 114 H -0.35 0.12 -0.46 -0.55 8.60 7.37 2kq7A9 GLU 114 HA 0.26 0.16 0.66 -0.75 4.29 4.62 2kq7A9 GLU 114 HB2 0.02 0.04 0.07 -0.04 2.09 2.17 2kq7A9 GLU 114 HB3 -0.01 0.10 -0.05 -0.04 1.99 1.99 2kq7A9 GLU 114 HG2 -0.09 -0.22 -0.09 -0.04 2.34 1.90 2kq7A9 GLU 114 HG3 -0.04 0.02 -0.05 -0.04 2.34 2.23 2kq7A9 ASN 115 H 0.20 0.19 0.07 -0.55 8.53 8.45 2kq7A9 ASN 115 HA 0.06 0.21 0.81 -0.75 4.76 5.09 2kq7A9 ASN 115 HB2 0.06 -0.01 -0.11 -0.04 2.88 2.78 2kq7A9 ASN 115 HB3 -0.02 0.01 0.07 -0.04 2.79 2.80 2kq7A9 ASN 115 HD21 0.28 0.11 -0.08 -0.04 7.03 7.30 2kq7A9 ASN 115 HD22 -0.03 -0.05 -0.16 -0.04 7.74 7.46 2kq7A9 THR 116 H 0.03 0.21 -0.07 -0.55 8.28 7.91 2kq7A9 THR 116 HA 0.04 0.07 0.37 -0.75 4.39 4.11 2kq7A9 THR 116 HB 0.07 0.21 -0.09 -0.04 4.32 4.45 2kq7A9 THR 116 HG23 0.09 0.02 -0.13 -0.04 1.22 1.15 2kq7A9 PHE 117 H 0.39 0.08 0.12 -0.55 8.34 8.38 2kq7A9 PHE 117 HA -0.02 0.07 0.34 -0.75 4.62 4.25 2kq7A9 PHE 117 HB2 -0.01 -0.01 0.09 -0.04 3.15 3.18 2kq7A9 PHE 117 HB3 -0.02 0.01 0.13 -0.04 3.06 3.14 2kq7A9 PHE 117 HD2 -0.01 -0.05 -0.04 -0.04 7.28 7.14 2kq7A9 PHE 117 HE2 -0.01 0.01 -0.06 -0.04 7.38 7.28 2kq7A9 PHE 117 HZ -0.01 0.01 -0.05 -0.04 7.32 7.23 2kq7A9 GLY 118 H -0.04 0.16 0.10 -0.55 8.43 8.11 2kq7A9 GLY 118 HA2 -0.53 0.01 0.49 -0.51 4.01 3.47 2kq7A9 GLY 118 HA3 -0.20 0.11 0.29 -0.51 4.01 3.70 2kq7A9 ARG 119 H -0.22 0.11 0.02 -0.55 8.46 7.81 2kq7A9 ARG 119 HA -0.03 0.16 0.38 -0.75 4.34 4.09 2kq7A9 ARG 119 HB2 -0.07 0.02 0.09 -0.04 1.90 1.90 2kq7A9 ARG 119 HB3 -0.02 0.04 0.06 -0.04 1.80 1.84 2kq7A9 ARG 119 HG2 0.02 0.03 -0.04 -0.04 1.67 1.65 2kq7A9 ARG 119 HG3 -0.06 -0.05 -0.02 -0.04 1.67 1.50 2kq7A9 ARG 119 HD2 0.00 0.02 0.01 -0.04 3.22 3.21 2kq7A9 ARG 119 HD3 0.05 0.01 -0.01 -0.04 3.22 3.22