============================================================================= 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 -8.601 -2.251 1.033 -99.200 -91.000 TYR 36 0.840 -5.443 -14.649 0.852 -99.200 -91.000 TYR 39 0.840 -12.604 -16.409 3.960 -99.200 -91.000 PHE 44 1.000 -19.216 -12.597 8.097 -99.200 -91.000 TYR 46 0.840 -15.463 -9.221 -2.763 -99.200 -91.000 PHE 59 1.000 -19.894 -19.577 1.841 -99.200 -91.000 HIS 61 0.900 -24.890 -15.418 8.501 -99.200 -91.000 TRP 67 1.040 -13.965 -22.173 7.853 -99.200 -91.000 TRP6 67 1.020 -15.573 -21.693 6.194 -99.200 -91.000 PHE 73 1.000 -7.155 -17.025 5.560 -99.200 -91.000 PHE 92 1.000 -6.532 -20.755 -4.038 -99.200 -91.000 PHE 96 1.000 -3.430 -21.376 6.095 -99.200 -91.000 HIS 106 0.900 -6.123 -25.516 2.257 -99.200 -91.000 HIS 107 0.900 -0.825 -27.395 -4.207 -99.200 -91.000 PHE 112 1.000 -13.106 -19.047 -7.567 -99.200 -91.000 TRP 119 1.040 -15.641 -15.083 -13.837 -99.200 -91.000 TRP6 119 1.020 -15.367 -17.350 -14.416 -99.200 -91.000 TYR 120 0.840 -21.891 -14.729 -8.312 -99.200 -91.000 PHE 121 1.000 -15.549 -21.497 -3.014 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jq5A17 MET 1 HA 0.02 -0.05 0.20 -0.75 4.52 3.94 2jq5A17 MET 1 HB2 0.02 0.02 0.09 -0.04 2.15 2.24 2jq5A17 MET 1 HB3 0.03 -0.06 0.05 -0.04 2.03 2.00 2jq5A17 MET 1 HG2 0.06 -0.09 0.09 -0.04 2.63 2.65 2jq5A17 MET 1 HG3 0.06 0.06 -0.00 -0.04 2.56 2.64 2jq5A17 MET 1 HE3 0.01 0.01 0.06 -0.04 2.10 2.14 2jq5A17 ASN 2 H 0.03 0.08 0.08 -0.55 8.53 8.18 2jq5A17 ASN 2 HA 0.03 0.23 0.55 -0.75 4.76 4.82 2jq5A17 ASN 2 HB2 0.03 -0.02 0.15 -0.04 2.88 3.00 2jq5A17 ASN 2 HB3 0.03 0.05 -0.11 -0.04 2.79 2.72 2jq5A17 ASN 2 HD21 0.02 0.00 -0.07 -0.04 7.03 6.94 2jq5A17 ASN 2 HD22 0.03 0.02 -0.05 -0.04 7.74 7.70 2jq5A17 CYS 3 H 0.05 0.26 0.18 -0.55 8.50 8.44 2jq5A17 CYS 3 HA 0.10 0.00 0.59 -0.75 4.58 4.52 2jq5A17 CYS 3 HB2 0.06 0.22 -0.45 -0.04 2.97 2.76 2jq5A17 CYS 3 HB3 0.06 0.00 -0.01 -0.04 2.97 2.98 2jq5A17 VAL 4 H 0.09 0.14 0.08 -0.55 8.24 8.00 2jq5A17 VAL 4 HA 0.15 0.07 0.63 -0.75 4.13 4.23 2jq5A17 VAL 4 HB 0.15 0.03 0.04 -0.04 2.12 2.30 2jq5A17 VAL 4 HG13 0.08 0.05 0.11 -0.04 0.97 1.17 2jq5A17 VAL 4 HG23 0.04 -0.02 0.15 -0.04 0.95 1.08 2jq5A17 CYS 5 H 0.13 0.45 0.55 -0.55 8.50 9.07 2jq5A17 CYS 5 HA 0.15 0.01 0.52 -0.75 4.58 4.50 2jq5A17 CYS 5 HB2 0.06 0.09 -0.18 -0.04 2.97 2.90 2jq5A17 CYS 5 HB3 0.03 -0.10 -0.07 -0.04 2.97 2.79 2jq5A17 GLY 6 H -0.09 0.11 0.05 -0.55 8.43 7.95 2jq5A17 GLY 6 HA2 -0.03 0.29 0.60 -0.51 4.01 4.35 2jq5A17 GLY 6 HA3 -0.07 -0.12 0.31 -0.51 4.01 3.61 2jq5A17 SER 7 H 0.00 0.81 -0.36 -0.55 8.46 8.37 2jq5A17 SER 7 HA -0.02 0.07 0.64 -0.75 4.49 4.42 2jq5A17 SER 7 HB2 -0.01 -0.01 -0.13 -0.04 3.95 3.76 2jq5A17 SER 7 HB3 -0.02 0.01 -0.10 -0.04 3.93 3.78 2jq5A17 GLY 8 H -0.01 0.16 0.06 -0.55 8.43 8.10 2jq5A17 GLY 8 HA2 0.01 0.13 0.47 -0.51 4.01 4.11 2jq5A17 GLY 8 HA3 0.00 0.02 0.42 -0.51 4.01 3.94 2jq5A17 LYS 9 H 0.01 0.63 -0.18 -0.55 8.42 8.32 2jq5A17 LYS 9 HA 0.00 0.20 0.82 -0.75 4.32 4.59 2jq5A17 LYS 9 HB2 -0.01 0.03 -0.13 -0.04 1.87 1.71 2jq5A17 LYS 9 HB3 -0.01 -0.10 -0.00 -0.04 1.79 1.63 2jq5A17 LYS 9 HG2 -0.01 0.13 -0.33 -0.04 1.46 1.22 2jq5A17 LYS 9 HG3 -0.01 -0.08 -0.33 -0.04 1.46 0.99 2jq5A17 LYS 9 HD2 -0.02 -0.00 -0.10 -0.04 1.69 1.52 2jq5A17 LYS 9 HD3 -0.02 0.00 -0.12 -0.04 1.68 1.50 2jq5A17 LYS 9 HE2 -0.03 -0.03 -0.14 -0.04 2.99 2.75 2jq5A17 LYS 9 HE3 -0.03 -0.02 -0.27 -0.04 2.99 2.62 2jq5A17 THR 10 H 0.01 0.08 0.05 -0.55 8.28 7.86 2jq5A17 THR 10 HA 0.05 0.28 0.06 -0.75 4.39 4.01 2jq5A17 THR 10 HB 0.05 -0.07 0.11 -0.04 4.32 4.37 2jq5A17 THR 10 HG23 0.02 0.07 -0.01 -0.04 1.22 1.26 2jq5A17 TYR 11 H 0.15 0.26 0.16 -0.55 8.29 8.31 2jq5A17 TYR 11 HA -0.01 0.09 0.55 -0.75 4.56 4.43 2jq5A17 TYR 11 HB2 -0.01 0.10 0.20 -0.04 3.06 3.32 2jq5A17 TYR 11 HB3 -0.01 -0.06 0.20 -0.04 2.98 3.07 2jq5A17 TYR 11 HD2 -0.02 -0.02 -0.00 -0.04 7.15 7.07 2jq5A17 TYR 11 HE2 -0.04 0.03 -0.06 -0.04 6.85 6.74 2jq5A17 ASP 12 H 0.06 0.12 -0.05 -0.55 8.40 7.98 2jq5A17 ASP 12 HA -0.31 0.09 0.33 -0.75 4.63 3.99 2jq5A17 ASP 12 HB2 -0.01 -0.07 0.07 -0.04 2.71 2.66 2jq5A17 ASP 12 HB3 -0.05 0.09 -0.04 -0.04 2.70 2.65 2jq5A17 ASP 13 H -0.04 -0.01 -0.29 -0.55 8.40 7.51 2jq5A17 ASP 13 HA -0.05 0.08 0.22 -0.75 4.63 4.13 2jq5A17 ASP 13 HB2 -0.02 -0.05 0.07 -0.04 2.71 2.67 2jq5A17 ASP 13 HB3 -0.02 -0.02 -0.01 -0.04 2.70 2.60 2jq5A17 CYS 14 H -0.06 0.40 -0.44 -0.55 8.50 7.85 2jq5A17 CYS 14 HA -0.05 0.07 0.39 -0.75 4.58 4.23 2jq5A17 CYS 14 HB2 -0.02 -0.09 -0.10 -0.04 2.97 2.71 2jq5A17 CYS 14 HB3 -0.02 0.32 0.03 -0.04 2.97 3.26 2jq5A17 CYS 15 H -0.15 0.30 0.12 -0.55 8.50 8.22 2jq5A17 CYS 15 HA -0.15 0.01 0.37 -0.75 4.58 4.06 2jq5A17 CYS 15 HB2 -0.28 0.07 0.14 -0.04 2.97 2.86 2jq5A17 CYS 15 HB3 -0.21 -0.05 0.04 -0.04 2.97 2.71 2jq5A17 GLY 16 H -0.32 0.37 -0.27 -0.55 8.43 7.66 2jq5A17 GLY 16 HA2 -0.39 -0.07 0.17 -0.51 4.01 3.21 2jq5A17 GLY 16 HA3 -0.26 0.14 0.36 -0.51 4.01 3.74 2jq5A17 PRO 17 HA -0.07 0.03 0.36 -0.51 4.44 4.25 2jq5A17 PRO 17 HB2 -0.04 -0.00 -0.10 -0.04 2.28 2.10 2jq5A17 PRO 17 HB3 -0.05 0.00 0.01 -0.04 2.02 1.94 2jq5A17 PRO 17 HG2 -0.07 0.06 -0.03 -0.04 2.03 1.95 2jq5A17 PRO 17 HG3 -0.06 0.06 0.02 -0.04 2.03 2.01 2jq5A17 PRO 17 HD2 -0.14 0.18 -0.46 -0.04 3.68 3.22 2jq5A17 PRO 17 HD3 -0.11 0.17 0.05 -0.04 3.65 3.73 2jq5A17 LEU 18 H -0.14 0.31 -0.41 -0.55 8.37 7.59 2jq5A17 LEU 18 HA -0.01 0.20 0.52 -0.75 4.35 4.31 2jq5A17 LEU 18 HB2 -0.15 0.11 0.15 -0.04 1.64 1.71 2jq5A17 LEU 18 HB3 -0.01 -0.04 -0.03 -0.04 1.64 1.52 2jq5A17 LEU 18 HG 0.01 -0.05 -0.05 -0.04 1.64 1.52 2jq5A17 LEU 18 HD13 0.06 0.04 -0.03 -0.04 0.93 0.96 2jq5A17 LEU 18 HD23 -0.05 0.08 -0.07 -0.04 0.89 0.82 2jq5A17 LEU 19 H -0.33 0.80 0.06 -0.55 8.37 8.35 2jq5A17 LEU 19 HA -0.98 0.01 0.34 -0.75 4.35 2.97 2jq5A17 LEU 19 HB2 -0.27 0.12 0.05 -0.04 1.64 1.51 2jq5A17 LEU 19 HB3 -0.19 -0.04 -0.02 -0.04 1.64 1.34 2jq5A17 LEU 19 HG -0.47 0.03 0.03 -0.04 1.64 1.18 2jq5A17 LEU 19 HD13 -0.06 -0.02 -0.10 -0.04 0.93 0.71 2jq5A17 LEU 19 HD23 -0.35 -0.02 0.02 -0.04 0.89 0.50 2jq5A17 ALA 20 H -0.14 0.29 -0.41 -0.55 8.40 7.59 2jq5A17 ALA 20 HA -0.03 0.11 0.56 -0.75 4.34 4.23 2jq5A17 ALA 20 HB3 -0.04 -0.00 0.07 -0.04 1.41 1.39 2jq5A17 ARG 21 H -0.02 0.36 -0.63 -0.55 8.46 7.62 2jq5A17 ARG 21 HA 0.07 0.11 0.30 -0.75 4.34 4.07 2jq5A17 ARG 21 HB2 0.06 0.12 -0.24 -0.04 1.90 1.81 2jq5A17 ARG 21 HB3 0.07 -0.07 0.14 -0.04 1.80 1.90 2jq5A17 ARG 21 HG2 0.12 -0.06 -0.04 -0.04 1.67 1.65 2jq5A17 ARG 21 HG3 0.19 0.01 0.03 -0.04 1.67 1.86 2jq5A17 ARG 21 HD2 0.44 -0.03 -0.04 -0.04 3.22 3.55 2jq5A17 ARG 21 HD3 0.11 -0.03 -0.48 -0.04 3.22 2.78 2jq5A17 THR 22 H -0.01 0.09 -0.62 -0.55 8.28 7.19 2jq5A17 THR 22 HA 0.01 0.10 0.47 -0.75 4.39 4.21 2jq5A17 THR 22 HB -0.01 0.03 0.00 -0.04 4.32 4.31 2jq5A17 THR 22 HG23 -0.03 0.01 -0.05 -0.04 1.22 1.11 2jq5A17 ARG 23 H 0.00 0.36 -0.19 -0.55 8.46 8.08 2jq5A17 ARG 23 HA 0.01 0.14 0.72 -0.75 4.34 4.46 2jq5A17 ARG 23 HB2 -0.01 0.01 -0.15 -0.04 1.90 1.71 2jq5A17 ARG 23 HB3 -0.01 -0.06 -0.18 -0.04 1.80 1.50 2jq5A17 ARG 23 HG2 0.01 0.05 -0.54 -0.04 1.67 1.15 2jq5A17 ARG 23 HG3 0.00 0.01 -0.06 -0.04 1.67 1.58 2jq5A17 ARG 23 HD2 -0.02 -0.02 -0.09 -0.04 3.22 3.05 2jq5A17 ARG 23 HD3 -0.02 -0.03 -0.17 -0.04 3.22 2.95 2jq5A17 SER 24 H 0.03 0.18 0.01 -0.55 8.46 8.13 2jq5A17 SER 24 HA 0.05 0.13 0.78 -0.75 4.49 4.69 2jq5A17 SER 24 HB2 0.06 -0.09 0.05 -0.04 3.95 3.93 2jq5A17 SER 24 HB3 0.03 0.10 0.02 -0.04 3.93 4.04 2jq5A17 ALA 25 H 0.06 0.21 0.14 -0.55 8.40 8.26 2jq5A17 ALA 25 HA 0.01 0.13 0.26 -0.75 4.34 3.98 2jq5A17 ALA 25 HB3 -0.01 -0.01 0.04 -0.04 1.41 1.38 2jq5A17 ALA 26 H 0.20 0.02 -0.28 -0.55 8.40 7.80 2jq5A17 ALA 26 HA 0.37 0.08 0.20 -0.75 4.34 4.23 2jq5A17 ALA 26 HB3 0.10 0.08 -0.02 -0.04 1.41 1.53 2jq5A17 SER 27 H -0.12 0.03 -0.60 -0.55 8.46 7.23 2jq5A17 SER 27 HA -0.68 0.18 0.46 -0.75 4.49 3.69 2jq5A17 SER 27 HB2 -0.30 -0.12 -0.03 -0.04 3.95 3.45 2jq5A17 SER 27 HB3 -0.14 0.24 -0.12 -0.04 3.93 3.87 2jq5A17 PRO 28 HA -0.93 0.12 0.18 -0.51 4.44 3.30 2jq5A17 PRO 28 HB2 -0.52 0.07 -0.17 -0.04 2.28 1.62 2jq5A17 PRO 28 HB3 -0.89 0.06 -0.05 -0.04 2.02 1.10 2jq5A17 PRO 28 HG2 -0.47 -0.04 -0.02 -0.04 2.03 1.45 2jq5A17 PRO 28 HG3 -0.64 0.11 -0.02 -0.04 2.03 1.44 2jq5A17 PRO 28 HD2 -0.66 0.16 0.12 -0.04 3.68 3.26 2jq5A17 PRO 28 HD3 -1.98 0.22 0.02 -0.04 3.65 1.87 2jq5A17 GLU 29 H -0.44 0.18 -0.14 -0.55 8.60 7.66 2jq5A17 GLU 29 HA -0.32 0.09 0.26 -0.75 4.29 3.57 2jq5A17 GLU 29 HB2 -0.16 0.08 -0.08 -0.04 2.09 1.89 2jq5A17 GLU 29 HB3 -0.16 0.02 -0.01 -0.04 1.99 1.80 2jq5A17 GLU 29 HG2 -0.14 0.08 -0.07 -0.04 2.34 2.18 2jq5A17 GLU 29 HG3 -0.25 -0.09 -0.02 -0.04 2.34 1.95 2jq5A17 ALA 30 H -0.30 0.07 -0.52 -0.55 8.40 7.11 2jq5A17 ALA 30 HA -0.13 0.11 0.45 -0.75 4.34 4.02 2jq5A17 ALA 30 HB3 -0.13 0.05 -0.00 -0.04 1.41 1.29 2jq5A17 LEU 31 H -0.27 0.44 -0.11 -0.55 8.37 7.88 2jq5A17 LEU 31 HA -0.00 0.05 0.36 -0.75 4.35 4.00 2jq5A17 LEU 31 HB2 -0.07 -0.07 0.09 -0.04 1.64 1.55 2jq5A17 LEU 31 HB3 -0.27 0.08 0.02 -0.04 1.64 1.42 2jq5A17 LEU 31 HG 0.11 0.15 -0.04 -0.04 1.64 1.83 2jq5A17 LEU 31 HD13 0.17 -0.00 -0.19 -0.04 0.93 0.87 2jq5A17 LEU 31 HD23 0.04 -0.03 0.10 -0.04 0.89 0.96 2jq5A17 MET 32 H -0.39 0.42 -0.39 -0.55 8.47 7.56 2jq5A17 MET 32 HA -0.06 0.07 0.31 -0.75 4.52 4.08 2jq5A17 MET 32 HB2 -0.70 0.05 -0.03 -0.04 2.15 1.43 2jq5A17 MET 32 HB3 -0.35 0.07 0.06 -0.04 2.03 1.77 2jq5A17 MET 32 HG2 -0.16 -0.01 -0.07 -0.04 2.63 2.35 2jq5A17 MET 32 HG3 -0.33 -0.02 -0.12 -0.04 2.56 2.06 2jq5A17 MET 32 HE3 -0.31 0.02 -0.09 -0.04 2.10 1.68 2jq5A17 ARG 33 H -0.16 0.47 -0.20 -0.55 8.46 8.02 2jq5A17 ARG 33 HA -0.09 0.01 0.33 -0.75 4.34 3.84 2jq5A17 ARG 33 HB2 -0.06 -0.22 0.06 -0.04 1.90 1.63 2jq5A17 ARG 33 HB3 -0.13 0.10 0.07 -0.04 1.80 1.80 2jq5A17 ARG 33 HG2 -0.02 0.12 -0.36 -0.04 1.67 1.37 2jq5A17 ARG 33 HG3 -0.03 -0.06 -0.20 -0.04 1.67 1.34 2jq5A17 ARG 33 HD2 -0.11 0.25 0.20 -0.04 3.22 3.52 2jq5A17 ARG 33 HD3 -0.07 0.02 0.03 -0.04 3.22 3.17 2jq5A17 SER 34 H 0.00 0.38 -0.38 -0.55 8.46 7.92 2jq5A17 SER 34 HA 0.05 0.04 0.39 -0.75 4.49 4.23 2jq5A17 SER 34 HB2 0.08 -0.04 -0.02 -0.04 3.95 3.93 2jq5A17 SER 34 HB3 0.03 0.05 0.01 -0.04 3.93 3.98 2jq5A17 ARG 35 H 0.17 0.48 -0.18 -0.55 8.46 8.38 2jq5A17 ARG 35 HA 0.47 0.04 0.36 -0.75 4.34 4.46 2jq5A17 ARG 35 HB2 0.09 -0.06 -0.01 -0.04 1.90 1.88 2jq5A17 ARG 35 HB3 0.06 0.12 0.08 -0.04 1.80 2.02 2jq5A17 ARG 35 HG2 0.11 0.24 0.15 -0.04 1.67 2.13 2jq5A17 ARG 35 HG3 0.13 -0.07 -0.23 -0.04 1.67 1.45 2jq5A17 ARG 35 HD2 0.28 0.03 -0.13 -0.04 3.22 3.36 2jq5A17 ARG 35 HD3 0.24 -0.09 -0.08 -0.04 3.22 3.25 2jq5A17 TYR 36 H 0.15 0.42 -0.28 -0.55 8.29 8.04 2jq5A17 TYR 36 HA -0.11 0.01 0.35 -0.75 4.56 4.05 2jq5A17 TYR 36 HB2 -0.19 -0.00 0.05 -0.04 3.06 2.88 2jq5A17 TYR 36 HB3 -0.08 0.15 0.12 -0.04 2.98 3.13 2jq5A17 TYR 36 HD2 -0.18 0.12 -0.08 -0.04 7.15 6.97 2jq5A17 TYR 36 HE2 0.02 -0.03 -0.31 -0.04 6.85 6.48 2jq5A17 ALA 37 H 0.12 0.35 -0.37 -0.55 8.40 7.96 2jq5A17 ALA 37 HA -0.16 0.08 0.42 -0.75 4.34 3.92 2jq5A17 ALA 37 HB3 0.09 0.06 0.11 -0.04 1.41 1.63 2jq5A17 ALA 38 H 0.12 0.31 -0.36 -0.55 8.40 7.91 2jq5A17 ALA 38 HA 0.07 -0.01 0.34 -0.75 4.34 3.98 2jq5A17 ALA 38 HB3 0.23 0.11 0.12 -0.04 1.41 1.83 2jq5A17 TYR 39 H 0.12 0.45 -0.32 -0.55 8.29 7.98 2jq5A17 TYR 39 HA 0.06 -0.02 0.37 -0.75 4.56 4.22 2jq5A17 TYR 39 HB2 -0.47 0.24 0.17 -0.04 3.06 2.96 2jq5A17 TYR 39 HB3 -0.38 0.01 -0.03 -0.04 2.98 2.55 2jq5A17 TYR 39 HD2 0.15 0.07 -0.03 -0.04 7.15 7.30 2jq5A17 TYR 39 HE2 0.27 0.02 -0.02 -0.04 6.85 7.08 2jq5A17 ALA 40 H -0.13 0.37 -0.14 -0.55 8.40 7.96 2jq5A17 ALA 40 HA 0.18 0.05 0.47 -0.75 4.34 4.29 2jq5A17 ALA 40 HB3 -0.05 0.02 0.14 -0.04 1.41 1.48 2jq5A17 LEU 41 H 0.02 0.24 -0.62 -0.55 8.37 7.47 2jq5A17 LEU 41 HA -0.01 0.14 0.75 -0.75 4.35 4.48 2jq5A17 LEU 41 HB2 0.02 -0.01 0.12 -0.04 1.64 1.73 2jq5A17 LEU 41 HB3 -0.02 -0.07 0.17 -0.04 1.64 1.68 2jq5A17 LEU 41 HG 0.01 0.29 -0.07 -0.04 1.64 1.83 2jq5A17 LEU 41 HD13 0.13 -0.04 -0.09 -0.04 0.93 0.89 2jq5A17 LEU 41 HD23 -0.12 0.00 -0.03 -0.04 0.89 0.70 2jq5A17 LYS 42 H 0.05 0.43 -0.40 -0.55 8.42 7.95 2jq5A17 LYS 42 HA 0.08 0.06 0.33 -0.75 4.32 4.03 2jq5A17 LYS 42 HB2 0.04 0.03 -0.18 -0.04 1.87 1.72 2jq5A17 LYS 42 HB3 0.01 0.23 0.11 -0.04 1.79 2.10 2jq5A17 LYS 42 HG2 0.04 -0.02 0.05 -0.04 1.46 1.49 2jq5A17 LYS 42 HG3 0.07 -0.11 0.22 -0.04 1.46 1.60 2jq5A17 LYS 42 HD2 0.09 -0.07 0.07 -0.04 1.69 1.74 2jq5A17 LYS 42 HD3 0.11 0.01 0.12 -0.04 1.68 1.88 2jq5A17 LYS 42 HE2 0.05 -0.00 -0.00 -0.04 2.99 3.00 2jq5A17 LYS 42 HE3 0.06 0.08 -0.02 -0.04 2.99 3.08 2jq5A17 ASP 43 H -0.00 0.43 -0.54 -0.55 8.40 7.74 2jq5A17 ASP 43 HA -0.18 0.09 0.58 -0.75 4.63 4.37 2jq5A17 ASP 43 HB2 -0.03 0.16 0.03 -0.04 2.71 2.83 2jq5A17 ASP 43 HB3 0.02 -0.02 0.21 -0.04 2.70 2.88 2jq5A17 PHE 44 H -0.25 0.51 0.09 -0.55 8.34 8.15 2jq5A17 PHE 44 HA -0.16 0.11 0.51 -0.75 4.62 4.34 2jq5A17 PHE 44 HB2 -0.07 -0.04 0.06 -0.04 3.15 3.06 2jq5A17 PHE 44 HB3 -0.20 0.09 -0.04 -0.04 3.06 2.87 2jq5A17 PHE 44 HD2 0.01 0.04 -0.09 -0.04 7.28 7.20 2jq5A17 PHE 44 HE2 0.07 0.01 0.01 -0.04 7.38 7.43 2jq5A17 PHE 44 HZ 0.00 -0.02 -0.00 -0.04 7.32 7.26 2jq5A17 ASP 45 H -0.36 0.10 -0.34 -0.55 8.40 7.25 2jq5A17 ASP 45 HA 0.01 0.09 0.38 -0.75 4.63 4.36 2jq5A17 ASP 45 HB2 -0.23 0.02 0.08 -0.04 2.71 2.54 2jq5A17 ASP 45 HB3 -0.07 -0.01 0.05 -0.04 2.70 2.63 2jq5A17 TYR 46 H 0.12 0.18 -0.20 -0.55 8.29 7.84 2jq5A17 TYR 46 HA 0.04 0.14 0.40 -0.75 4.56 4.38 2jq5A17 TYR 46 HB2 0.01 0.05 0.10 -0.04 3.06 3.18 2jq5A17 TYR 46 HB3 0.03 0.05 0.06 -0.04 2.98 3.08 2jq5A17 TYR 46 HD2 0.04 0.03 -0.04 -0.04 7.15 7.14 2jq5A17 TYR 46 HE2 0.03 0.02 -0.27 -0.04 6.85 6.58 2jq5A17 ILE 47 H 0.12 0.10 -0.53 -0.55 8.25 7.39 2jq5A17 ILE 47 HA 0.01 0.05 0.32 -0.75 4.18 3.81 2jq5A17 ILE 47 HB 0.18 0.11 0.14 -0.04 1.89 2.29 2jq5A17 ILE 47 HG12 0.03 0.12 0.04 -0.04 1.49 1.64 2jq5A17 ILE 47 HG13 -0.39 -0.01 -0.08 -0.04 1.21 0.69 2jq5A17 ILE 47 HG23 0.40 -0.00 -0.19 -0.04 0.93 1.10 2jq5A17 ILE 47 HD13 0.25 0.02 -0.06 -0.04 0.88 1.05 2jq5A17 VAL 48 H 0.23 0.66 -0.02 -0.55 8.24 8.56 2jq5A17 VAL 48 HA 0.12 0.00 0.31 -0.75 4.13 3.82 2jq5A17 VAL 48 HB 0.37 -0.04 0.07 -0.04 2.12 2.48 2jq5A17 VAL 48 HG13 0.18 0.04 0.05 -0.04 0.97 1.20 2jq5A17 VAL 48 HG23 0.10 -0.00 -0.03 -0.04 0.95 0.97 2jq5A17 GLU 49 H 0.08 0.33 -0.46 -0.55 8.60 8.00 2jq5A17 GLU 49 HA 0.10 0.02 0.42 -0.75 4.29 4.08 2jq5A17 GLU 49 HB2 0.04 0.10 0.10 -0.04 2.09 2.29 2jq5A17 GLU 49 HB3 0.09 -0.04 0.02 -0.04 1.99 2.03 2jq5A17 GLU 49 HG2 0.09 0.19 0.06 -0.04 2.34 2.64 2jq5A17 GLU 49 HG3 0.10 -0.04 -0.03 -0.04 2.34 2.33 2jq5A17 THR 50 H -0.05 0.40 -0.36 -0.55 8.28 7.72 2jq5A17 THR 50 HA -0.03 0.14 0.75 -0.75 4.39 4.49 2jq5A17 THR 50 HB -0.05 -0.14 0.22 -0.04 4.32 4.32 2jq5A17 THR 50 HG23 -0.60 0.00 0.01 -0.04 1.22 0.59 2jq5A17 THR 51 H 0.14 0.40 -0.63 -0.55 8.28 7.65 2jq5A17 THR 51 HA 0.25 -0.11 1.04 -0.75 4.39 4.81 2jq5A17 THR 51 HB -0.29 0.15 0.08 -0.04 4.32 4.22 2jq5A17 THR 51 HG23 -0.41 0.03 -0.13 -0.04 1.22 0.67 2jq5A17 ASP 52 H 0.09 0.49 0.15 -0.55 8.40 8.58 2jq5A17 ASP 52 HA -0.21 0.11 0.41 -0.75 4.63 4.19 2jq5A17 ASP 52 HB2 -0.07 0.23 0.17 -0.04 2.71 3.00 2jq5A17 ASP 52 HB3 -0.10 -0.18 0.00 -0.04 2.70 2.39 2jq5A17 PRO 53 HA -0.13 0.16 0.44 -0.51 4.44 4.40 2jq5A17 PRO 53 HB2 -0.10 0.04 0.01 -0.04 2.28 2.19 2jq5A17 PRO 53 HB3 -0.13 0.10 0.14 -0.04 2.02 2.09 2jq5A17 PRO 53 HG2 -0.15 -0.04 0.12 -0.04 2.03 1.92 2jq5A17 PRO 53 HG3 -0.20 0.09 0.10 -0.04 2.03 1.98 2jq5A17 PRO 53 HD2 -0.29 0.04 0.24 -0.04 3.68 3.63 2jq5A17 PRO 53 HD3 -0.46 0.28 0.20 -0.04 3.65 3.64 2jq5A17 GLU 54 H -0.10 0.14 -0.20 -0.55 8.60 7.89 2jq5A17 GLU 54 HA -0.05 0.09 0.32 -0.75 4.29 3.89 2jq5A17 GLU 54 HB2 -0.06 -0.00 0.01 -0.04 2.09 1.99 2jq5A17 GLU 54 HB3 -0.04 0.05 0.03 -0.04 1.99 1.99 2jq5A17 GLU 54 HG2 -0.05 0.04 0.03 -0.04 2.34 2.31 2jq5A17 GLU 54 HG3 -0.07 -0.06 0.05 -0.04 2.34 2.22 2jq5A17 ARG 55 H -0.09 0.23 -0.49 -0.55 8.46 7.56 2jq5A17 ARG 55 HA 0.02 0.14 0.79 -0.75 4.34 4.53 2jq5A17 ARG 55 HB2 -0.07 0.12 0.07 -0.04 1.90 1.97 2jq5A17 ARG 55 HB3 0.09 -0.05 0.02 -0.04 1.80 1.82 2jq5A17 ARG 55 HG2 -0.07 -0.20 -0.01 -0.04 1.67 1.34 2jq5A17 ARG 55 HG3 -0.12 0.30 0.11 -0.04 1.67 1.92 2jq5A17 ARG 55 HD2 0.05 -0.06 0.05 -0.04 3.22 3.21 2jq5A17 ARG 55 HD3 -0.00 -0.01 -0.12 -0.04 3.22 3.05 2jq5A17 ARG 56 H -0.15 0.39 -0.07 -0.55 8.46 8.08 2jq5A17 ARG 56 HA -0.57 0.01 0.32 -0.75 4.34 3.34 2jq5A17 ARG 56 HB2 -0.19 0.20 -0.13 -0.04 1.90 1.74 2jq5A17 ARG 56 HB3 -0.11 -0.01 0.15 -0.04 1.80 1.79 2jq5A17 ARG 56 HG2 -0.05 -0.06 -0.12 -0.04 1.67 1.40 2jq5A17 ARG 56 HG3 -0.13 -0.02 0.06 -0.04 1.67 1.54 2jq5A17 ARG 56 HD2 -0.05 -0.09 -0.02 -0.04 3.22 3.02 2jq5A17 ARG 56 HD3 0.00 -0.08 -0.07 -0.04 3.22 3.04 2jq5A17 ASP 57 H -0.05 0.44 -0.22 -0.55 8.40 8.01 2jq5A17 ASP 57 HA 0.00 0.04 0.39 -0.75 4.63 4.31 2jq5A17 ASP 57 HB2 -0.02 0.01 0.08 -0.04 2.71 2.75 2jq5A17 ASP 57 HB3 -0.00 0.07 -0.02 -0.04 2.70 2.71 2jq5A17 LEU 58 H 0.06 0.25 -0.65 -0.55 8.37 7.49 2jq5A17 LEU 58 HA 0.08 0.08 0.50 -0.75 4.35 4.25 2jq5A17 LEU 58 HB2 0.19 0.16 0.07 -0.04 1.64 2.01 2jq5A17 LEU 58 HB3 0.13 -0.08 0.10 -0.04 1.64 1.75 2jq5A17 LEU 58 HG 0.05 0.05 -0.00 -0.04 1.64 1.70 2jq5A17 LEU 58 HD13 0.06 -0.02 0.05 -0.04 0.93 0.98 2jq5A17 LEU 58 HD23 0.04 -0.01 -0.07 -0.04 0.89 0.81 2jq5A17 PHE 59 H 0.23 0.29 -0.43 -0.55 8.34 7.88 2jq5A17 PHE 59 HA 0.04 -0.03 0.43 -0.75 4.62 4.32 2jq5A17 PHE 59 HB2 0.00 0.34 0.17 -0.04 3.15 3.62 2jq5A17 PHE 59 HB3 -0.07 -0.11 -0.11 -0.04 3.06 2.73 2jq5A17 PHE 59 HD2 0.12 -0.01 -0.11 -0.04 7.28 7.24 2jq5A17 PHE 59 HE2 0.22 -0.03 -0.18 -0.04 7.38 7.35 2jq5A17 PHE 59 HZ 0.11 -0.03 -0.13 -0.04 7.32 7.23 2jq5A17 ASP 60 H -0.26 0.15 0.16 -0.55 8.40 7.91 2jq5A17 ASP 60 HA -0.25 0.24 0.90 -0.75 4.63 4.76 2jq5A17 ASP 60 HB2 -0.32 -0.08 0.14 -0.04 2.71 2.41 2jq5A17 ASP 60 HB3 -0.20 -0.13 0.07 -0.04 2.70 2.40 2jq5A17 HIS 61 H -0.41 0.26 0.12 -0.55 8.41 7.83 2jq5A17 HIS 61 HA -0.54 0.12 0.33 -0.75 4.63 3.78 2jq5A17 HIS 61 HB2 -0.14 -0.04 0.14 -0.04 3.26 3.18 2jq5A17 HIS 61 HB3 -0.17 0.05 0.05 -0.04 3.20 3.09 2jq5A17 HIS 61 HD2 0.25 0.00 -0.03 -0.04 6.97 7.15 2jq5A17 HIS 61 HE1 0.03 0.05 0.03 -0.04 7.75 7.81 2jq5A17 ASP 62 H -0.14 0.11 -0.04 -0.55 8.40 7.78 2jq5A17 ASP 62 HA -0.23 0.14 0.39 -0.75 4.63 4.18 2jq5A17 ASP 62 HB2 -0.15 -0.03 0.09 -0.04 2.71 2.58 2jq5A17 ASP 62 HB3 -0.13 0.07 0.03 -0.04 2.70 2.63 2jq5A17 VAL 63 H -0.35 0.05 -0.19 -0.55 8.24 7.20 2jq5A17 VAL 63 HA -0.49 0.08 0.37 -0.75 4.13 3.34 2jq5A17 VAL 63 HB -0.59 0.03 0.07 -0.04 2.12 1.58 2jq5A17 VAL 63 HG13 -0.79 0.02 -0.06 -0.04 0.97 0.10 2jq5A17 VAL 63 HG23 -0.22 0.00 0.03 -0.04 0.95 0.72 2jq5A17 ASN 64 H -0.73 0.45 -0.32 -0.55 8.53 7.39 2jq5A17 ASN 64 HA -1.16 0.02 0.39 -0.75 4.76 3.26 2jq5A17 ASN 64 HB2 -0.58 0.18 0.15 -0.04 2.88 2.58 2jq5A17 ASN 64 HB3 -0.73 0.09 0.13 -0.04 2.79 2.24 2jq5A17 ASN 64 HD21 -0.07 0.01 -0.05 -0.04 7.03 6.88 2jq5A17 ASN 64 HD22 0.13 -0.03 -0.03 -0.04 7.74 7.77 2jq5A17 ARG 65 H -0.52 0.38 -0.17 -0.55 8.46 7.59 2jq5A17 ARG 65 HA -0.04 0.05 0.52 -0.75 4.34 4.12 2jq5A17 ARG 65 HB2 -0.13 -0.00 0.16 -0.04 1.90 1.88 2jq5A17 ARG 65 HB3 -0.21 0.12 0.23 -0.04 1.80 1.90 2jq5A17 ARG 65 HG2 -0.04 -0.01 -0.21 -0.04 1.67 1.37 2jq5A17 ARG 65 HG3 0.04 0.00 0.07 -0.04 1.67 1.74 2jq5A17 ARG 65 HD2 -0.02 -0.03 0.02 -0.04 3.22 3.15 2jq5A17 ARG 65 HD3 0.02 0.00 0.00 -0.04 3.22 3.20 2jq5A17 ALA 66 H -0.33 0.51 -0.11 -0.55 8.40 7.93 2jq5A17 ALA 66 HA -0.09 -0.01 0.29 -0.75 4.34 3.78 2jq5A17 ALA 66 HB3 -0.25 0.03 0.09 -0.04 1.41 1.24 2jq5A17 TRP 67 H -0.23 0.45 -0.40 -0.55 7.97 7.24 2jq5A17 TRP 67 HA -0.04 -0.00 0.34 -0.75 4.62 4.17 2jq5A17 TRP 67 HB2 0.20 0.19 0.14 -0.04 3.23 3.71 2jq5A17 TRP 67 HB3 0.07 -0.04 -0.02 -0.04 3.23 3.19 2jq5A17 TRP 67 HD1 -0.04 -0.03 -0.04 -0.04 7.22 7.07 2jq5A17 TRP 67 HE1 -0.04 -0.04 -0.04 -0.04 10.20 10.04 2jq5A17 TRP 67 HE3 0.22 0.08 0.07 -0.04 7.59 7.92 2jq5A17 TRP 67 HZ2 -0.09 -0.01 -0.05 -0.04 7.44 7.25 2jq5A17 TRP 67 HZ3 -0.39 -0.02 -0.03 -0.04 7.13 6.65 2jq5A17 TRP 67 HH2 -0.35 -0.00 -0.05 -0.04 7.19 6.75 2jq5A17 MET 68 H 0.34 0.31 -0.09 -0.55 8.47 8.47 2jq5A17 MET 68 HA 0.05 0.17 0.39 -0.75 4.52 4.37 2jq5A17 MET 68 HB2 0.35 0.01 0.06 -0.04 2.15 2.53 2jq5A17 MET 68 HB3 0.61 -0.07 0.12 -0.04 2.03 2.65 2jq5A17 MET 68 HG2 0.15 0.05 0.23 -0.04 2.63 3.02 2jq5A17 MET 68 HG3 0.11 0.02 -0.13 -0.04 2.56 2.52 2jq5A17 MET 68 HE3 0.13 -0.03 -0.02 -0.04 2.10 2.14 2jq5A17 GLU 69 H 0.06 0.44 -0.28 -0.55 8.60 8.27 2jq5A17 GLU 69 HA 0.01 0.02 0.35 -0.75 4.29 3.92 2jq5A17 GLU 69 HB2 -0.01 0.14 0.14 -0.04 2.09 2.32 2jq5A17 GLU 69 HB3 -0.01 -0.05 0.01 -0.04 1.99 1.90 2jq5A17 GLU 69 HG2 0.01 0.27 -0.07 -0.04 2.34 2.51 2jq5A17 GLU 69 HG3 -0.02 -0.11 -0.14 -0.04 2.34 2.03 2jq5A17 GLU 70 H -0.01 0.48 -0.21 -0.55 8.60 8.32 2jq5A17 GLU 70 HA -0.03 0.18 0.78 -0.75 4.29 4.47 2jq5A17 GLU 70 HB2 -0.02 -0.12 0.22 -0.04 2.09 2.13 2jq5A17 GLU 70 HB3 -0.01 -0.04 0.07 -0.04 1.99 1.97 2jq5A17 GLU 70 HG2 0.03 0.39 0.13 -0.04 2.34 2.84 2jq5A17 GLU 70 HG3 -0.01 0.01 -0.10 -0.04 2.34 2.20 2jq5A17 SER 71 H -0.15 0.32 -0.80 -0.55 8.46 7.29 2jq5A17 SER 71 HA -0.32 0.05 0.60 -0.75 4.49 4.06 2jq5A17 SER 71 HB2 -0.47 -0.03 -0.16 -0.04 3.95 3.25 2jq5A17 SER 71 HB3 -0.60 0.11 0.06 -0.04 3.93 3.46 2jq5A17 ASP 72 H -0.12 0.39 -0.03 -0.55 8.40 8.10 2jq5A17 ASP 72 HA -0.07 0.13 0.50 -0.75 4.63 4.44 2jq5A17 ASP 72 HB2 -0.01 0.13 0.11 -0.04 2.71 2.90 2jq5A17 ASP 72 HB3 0.02 -0.15 0.18 -0.04 2.70 2.72 2jq5A17 PHE 73 H 0.01 0.23 0.29 -0.55 8.34 8.31 2jq5A17 PHE 73 HA 0.32 0.01 0.43 -0.75 4.62 4.63 2jq5A17 PHE 73 HB2 -0.02 -0.02 0.13 -0.04 3.15 3.19 2jq5A17 PHE 73 HB3 0.09 -0.04 -0.10 -0.04 3.06 2.97 2jq5A17 PHE 73 HD2 0.31 -0.02 -0.12 -0.04 7.28 7.41 2jq5A17 PHE 73 HE2 0.16 -0.07 -0.09 -0.04 7.38 7.34 2jq5A17 PHE 73 HZ -0.20 -0.06 -0.12 -0.04 7.32 6.90 2jq5A17 LEU 74 H 0.34 0.57 0.47 -0.55 8.37 9.20 2jq5A17 LEU 74 HA 0.15 0.14 0.75 -0.75 4.35 4.64 2jq5A17 LEU 74 HB2 0.13 0.01 -0.04 -0.04 1.64 1.70 2jq5A17 LEU 74 HB3 0.10 -0.04 -0.05 -0.04 1.64 1.62 2jq5A17 LEU 74 HG 0.08 0.01 -0.04 -0.04 1.64 1.65 2jq5A17 LEU 74 HD13 0.11 -0.04 -0.17 -0.04 0.93 0.80 2jq5A17 LEU 74 HD23 0.05 -0.01 -0.11 -0.04 0.89 0.78 2jq5A17 GLU 75 H 0.23 0.39 0.25 -0.55 8.60 8.93 2jq5A17 GLU 75 HA 0.23 0.10 0.73 -0.75 4.29 4.60 2jq5A17 GLU 75 HB2 0.09 0.07 -0.31 -0.04 2.09 1.90 2jq5A17 GLU 75 HB3 0.06 -0.03 -0.09 -0.04 1.99 1.89 2jq5A17 GLU 75 HG2 0.04 -0.00 -0.03 -0.04 2.34 2.30 2jq5A17 GLU 75 HG3 0.03 0.13 -0.02 -0.04 2.34 2.44 2jq5A17 LEU 76 H 0.02 0.17 0.02 -0.55 8.37 8.03 2jq5A17 LEU 76 HA -0.25 0.19 0.95 -0.75 4.35 4.49 2jq5A17 LEU 76 HB2 -1.27 0.10 -0.10 -0.04 1.64 0.32 2jq5A17 LEU 76 HB3 -0.26 -0.21 -0.02 -0.04 1.64 1.12 2jq5A17 LEU 76 HG -0.24 -0.02 -0.22 -0.04 1.64 1.12 2jq5A17 LEU 76 HD13 -0.48 0.06 -0.11 -0.04 0.93 0.35 2jq5A17 LEU 76 HD23 -0.42 -0.04 -0.06 -0.04 0.89 0.33 2jq5A17 ARG 77 H -0.06 0.56 0.26 -0.55 8.46 8.66 2jq5A17 ARG 77 HA -0.03 0.14 0.88 -0.75 4.34 4.58 2jq5A17 ARG 77 HB2 -0.02 0.03 -0.10 -0.04 1.90 1.77 2jq5A17 ARG 77 HB3 -0.01 0.02 0.22 -0.04 1.80 1.99 2jq5A17 ARG 77 HG2 -0.02 -0.03 -0.29 -0.04 1.67 1.29 2jq5A17 ARG 77 HG3 -0.02 0.04 -0.03 -0.04 1.67 1.62 2jq5A17 ARG 77 HD2 -0.05 -0.05 -0.06 -0.04 3.22 3.02 2jq5A17 ARG 77 HD3 -0.04 0.02 -0.07 -0.04 3.22 3.08 2jq5A17 VAL 78 H -0.03 0.23 0.10 -0.55 8.24 7.99 2jq5A17 VAL 78 HA 0.07 0.01 0.70 -0.75 4.13 4.16 2jq5A17 VAL 78 HB -0.04 0.09 0.18 -0.04 2.12 2.31 2jq5A17 VAL 78 HG13 -0.03 0.00 -0.19 -0.04 0.97 0.71 2jq5A17 VAL 78 HG23 -0.11 -0.01 -0.01 -0.04 0.95 0.78 2jq5A17 LEU 79 H 0.10 0.22 0.45 -0.55 8.37 8.60 2jq5A17 LEU 79 HA 0.00 0.07 0.47 -0.75 4.35 4.14 2jq5A17 LEU 79 HB2 0.06 0.14 0.14 -0.04 1.64 1.94 2jq5A17 LEU 79 HB3 0.01 -0.02 0.01 -0.04 1.64 1.59 2jq5A17 LEU 79 HG 0.03 -0.04 0.03 -0.04 1.64 1.61 2jq5A17 LEU 79 HD13 -0.13 -0.00 -0.13 -0.04 0.93 0.62 2jq5A17 LEU 79 HD23 -0.06 -0.00 -0.11 -0.04 0.89 0.67 2jq5A17 GLY 80 H 0.07 0.59 0.36 -0.55 8.43 8.89 2jq5A17 GLY 80 HA2 0.01 0.17 0.80 -0.51 4.01 4.47 2jq5A17 GLY 80 HA3 0.02 0.03 0.29 -0.51 4.01 3.84 2jq5A17 SER 81 H -0.01 0.28 0.24 -0.55 8.46 8.42 2jq5A17 SER 81 HA 0.00 0.19 1.09 -0.75 4.49 5.02 2jq5A17 SER 81 HB2 -0.11 -0.08 0.03 -0.04 3.95 3.75 2jq5A17 SER 81 HB3 -0.07 0.01 -0.08 -0.04 3.93 3.75 2jq5A17 SER 82 H -0.03 0.57 0.33 -0.55 8.46 8.78 2jq5A17 SER 82 HA -0.01 0.10 0.71 -0.75 4.49 4.53 2jq5A17 SER 82 HB2 0.03 0.00 0.12 -0.04 3.95 4.06 2jq5A17 SER 82 HB3 0.02 0.03 0.00 -0.04 3.93 3.94 2jq5A17 GLU 83 H -0.02 0.22 0.13 -0.55 8.60 8.39 2jq5A17 GLU 83 HA 0.04 0.11 0.98 -0.75 4.29 4.66 2jq5A17 GLU 83 HB2 -0.13 -0.08 0.05 -0.04 2.09 1.89 2jq5A17 GLU 83 HB3 0.01 0.03 0.17 -0.04 1.99 2.16 2jq5A17 GLU 83 HG2 0.20 -0.03 -0.26 -0.04 2.34 2.21 2jq5A17 GLU 83 HG3 0.33 -0.02 -0.14 -0.04 2.34 2.47 2jq5A17 LYS 84 H 0.21 0.67 0.19 -0.55 8.42 8.94 2jq5A17 LYS 84 HA 0.08 0.16 0.93 -0.75 4.32 4.73 2jq5A17 LYS 84 HB2 0.11 0.07 0.26 -0.04 1.87 2.26 2jq5A17 LYS 84 HB3 0.07 -0.02 0.11 -0.04 1.79 1.90 2jq5A17 LYS 84 HG2 0.08 -0.04 -0.35 -0.04 1.46 1.11 2jq5A17 LYS 84 HG3 0.06 -0.00 -0.08 -0.04 1.46 1.40 2jq5A17 LYS 84 HD2 0.05 0.14 -0.16 -0.04 1.69 1.67 2jq5A17 LYS 84 HD3 0.04 -0.02 -0.15 -0.04 1.68 1.51 2jq5A17 LYS 84 HE2 0.04 -0.01 -0.03 -0.04 2.99 2.95 2jq5A17 LYS 84 HE3 0.04 -0.01 0.01 -0.04 2.99 2.98 2jq5A17 GLY 85 H 0.10 0.24 -0.05 -0.55 8.43 8.18 2jq5A17 GLY 85 HA2 0.07 0.06 0.38 -0.51 4.01 4.01 2jq5A17 GLY 85 HA3 0.06 0.04 0.46 -0.51 4.01 4.06 2jq5A17 SER 86 H 0.05 0.27 0.44 -0.55 8.46 8.67 2jq5A17 SER 86 HA -0.17 0.18 0.83 -0.75 4.49 4.58 2jq5A17 SER 86 HB2 -0.06 0.00 0.11 -0.04 3.95 3.96 2jq5A17 SER 86 HB3 -0.18 0.11 0.24 -0.04 3.93 4.06 2jq5A17 ARG 87 H 0.13 0.53 0.21 -0.55 8.46 8.78 2jq5A17 ARG 87 HA 0.18 0.17 1.13 -0.75 4.34 5.06 2jq5A17 ARG 87 HB2 0.06 -0.03 0.09 -0.04 1.90 1.98 2jq5A17 ARG 87 HB3 0.10 0.04 0.22 -0.04 1.80 2.12 2jq5A17 ARG 87 HG2 0.12 0.08 0.15 -0.04 1.67 1.98 2jq5A17 ARG 87 HG3 0.06 -0.03 0.04 -0.04 1.67 1.70 2jq5A17 ARG 87 HD2 0.16 0.02 -0.54 -0.04 3.22 2.82 2jq5A17 ARG 87 HD3 0.09 -0.00 -0.08 -0.04 3.22 3.18 2jq5A17 GLY 88 H 0.54 0.81 0.41 -0.55 8.43 9.64 2jq5A17 GLY 88 HA2 0.18 0.22 1.15 -0.51 4.01 5.05 2jq5A17 GLY 88 HA3 0.14 -0.09 0.33 -0.51 4.01 3.88 2jq5A17 THR 89 H 0.05 0.65 0.38 -0.55 8.28 8.81 2jq5A17 THR 89 HA 0.21 0.21 0.88 -0.75 4.39 4.94 2jq5A17 THR 89 HB 0.07 -0.03 0.05 -0.04 4.32 4.38 2jq5A17 THR 89 HG23 0.08 0.01 -0.18 -0.04 1.22 1.08 2jq5A17 VAL 90 H 0.25 0.77 0.31 -0.55 8.24 9.02 2jq5A17 VAL 90 HA 0.09 0.18 1.08 -0.75 4.13 4.73 2jq5A17 VAL 90 HB -0.03 -0.14 -0.10 -0.04 2.12 1.81 2jq5A17 VAL 90 HG13 0.28 -0.00 -0.05 -0.04 0.97 1.15 2jq5A17 VAL 90 HG23 0.10 0.03 -0.13 -0.04 0.95 0.90 2jq5A17 GLU 91 H 0.12 0.64 0.36 -0.55 8.60 9.17 2jq5A17 GLU 91 HA 0.04 0.21 1.25 -0.75 4.29 5.03 2jq5A17 GLU 91 HB2 0.06 -0.03 0.05 -0.04 2.09 2.13 2jq5A17 GLU 91 HB3 0.08 -0.07 0.19 -0.04 1.99 2.16 2jq5A17 GLU 91 HG2 0.18 0.01 -0.06 -0.04 2.34 2.43 2jq5A17 GLU 91 HG3 -0.00 0.08 -0.06 -0.04 2.34 2.31 2jq5A17 PHE 92 H -0.25 0.65 0.44 -0.55 8.34 8.63 2jq5A17 PHE 92 HA 0.02 -0.03 1.00 -0.75 4.62 4.86 2jq5A17 PHE 92 HB2 -0.04 0.06 0.07 -0.04 3.15 3.20 2jq5A17 PHE 92 HB3 -0.00 -0.03 -0.19 -0.04 3.06 2.80 2jq5A17 PHE 92 HD2 0.02 -0.01 -0.38 -0.04 7.28 6.87 2jq5A17 PHE 92 HE2 0.10 0.01 -0.09 -0.04 7.38 7.36 2jq5A17 PHE 92 HZ 0.06 0.01 -0.12 -0.04 7.32 7.23 2jq5A17 ILE 93 H 0.20 0.72 0.37 -0.55 8.25 8.99 2jq5A17 ILE 93 HA 0.09 0.39 0.94 -0.75 4.18 4.84 2jq5A17 ILE 93 HB -0.01 -0.01 0.12 -0.04 1.89 1.95 2jq5A17 ILE 93 HG12 -0.05 0.01 -0.07 -0.04 1.49 1.35 2jq5A17 ILE 93 HG13 -0.11 -0.08 -0.36 -0.04 1.21 0.63 2jq5A17 ILE 93 HG23 -0.03 -0.01 -0.37 -0.04 0.93 0.48 2jq5A17 ILE 93 HD13 -0.24 0.00 -0.08 -0.04 0.88 0.52 2jq5A17 ALA 94 H 0.17 0.67 0.23 -0.55 8.40 8.93 2jq5A17 ALA 94 HA 0.01 0.10 1.02 -0.75 4.34 4.71 2jq5A17 ALA 94 HB3 0.40 0.01 0.03 -0.04 1.41 1.80 2jq5A17 ARG 95 H 0.05 0.66 0.35 -0.55 8.46 8.97 2jq5A17 ARG 95 HA -0.32 0.21 0.91 -0.75 4.34 4.38 2jq5A17 ARG 95 HB2 -0.05 -0.03 -0.03 -0.04 1.90 1.76 2jq5A17 ARG 95 HB3 0.04 -0.04 0.17 -0.04 1.80 1.92 2jq5A17 ARG 95 HG2 -0.02 0.03 -0.26 -0.04 1.67 1.38 2jq5A17 ARG 95 HG3 -0.08 0.03 -0.15 -0.04 1.67 1.43 2jq5A17 ARG 95 HD2 0.03 -0.06 -0.09 -0.04 3.22 3.06 2jq5A17 ARG 95 HD3 0.00 0.02 -0.10 -0.04 3.22 3.09 2jq5A17 PHE 96 H -0.50 0.75 0.34 -0.55 8.34 8.38 2jq5A17 PHE 96 HA 0.07 0.06 0.76 -0.75 4.62 4.76 2jq5A17 PHE 96 HB2 -0.18 0.06 -0.55 -0.04 3.15 2.43 2jq5A17 PHE 96 HB3 0.00 -0.05 -0.37 -0.04 3.06 2.60 2jq5A17 PHE 96 HD2 0.19 -0.05 -0.41 -0.04 7.28 6.96 2jq5A17 PHE 96 HE2 0.13 -0.07 -0.09 -0.04 7.38 7.31 2jq5A17 PHE 96 HZ 0.20 -0.07 -0.12 -0.04 7.32 7.29 2jq5A17 ARG 97 H 0.15 0.68 0.16 -0.55 8.46 8.89 2jq5A17 ARG 97 HA 0.11 0.13 0.73 -0.75 4.34 4.56 2jq5A17 ARG 97 HB2 0.05 0.01 0.05 -0.04 1.90 1.98 2jq5A17 ARG 97 HB3 0.05 0.02 -0.30 -0.04 1.80 1.52 2jq5A17 ARG 97 HG2 0.05 0.05 -0.13 -0.04 1.67 1.59 2jq5A17 ARG 97 HG3 0.06 -0.08 -0.10 -0.04 1.67 1.52 2jq5A17 ARG 97 HD2 0.03 -0.06 -0.06 -0.04 3.22 3.09 2jq5A17 ARG 97 HD3 0.04 -0.01 -0.07 -0.04 3.22 3.14 2jq5A17 ARG 98 H 0.13 0.72 0.21 -0.55 8.46 8.97 2jq5A17 ARG 98 HA 0.05 0.11 0.42 -0.75 4.34 4.16 2jq5A17 ARG 98 HB2 0.19 -0.02 0.14 -0.04 1.90 2.16 2jq5A17 ARG 98 HB3 0.08 -0.02 0.21 -0.04 1.80 2.03 2jq5A17 ARG 98 HG2 0.04 -0.02 -0.16 -0.04 1.67 1.49 2jq5A17 ARG 98 HG3 0.05 0.06 0.05 -0.04 1.67 1.78 2jq5A17 ARG 98 HD2 0.11 -0.02 0.01 -0.04 3.22 3.28 2jq5A17 ARG 98 HD3 0.06 -0.03 0.01 -0.04 3.22 3.22 2jq5A17 GLY 99 H -0.03 0.65 0.24 -0.55 8.43 8.74 2jq5A17 GLY 99 HA2 -0.01 0.05 0.47 -0.51 4.01 4.00 2jq5A17 GLY 99 HA3 0.00 -0.04 0.55 -0.51 4.01 4.01 2jq5A17 GLY 100 H 0.01 0.24 0.29 -0.55 8.43 8.43 2jq5A17 GLY 100 HA2 0.01 0.13 0.29 -0.51 4.01 3.93 2jq5A17 GLY 100 HA3 0.01 -0.01 0.34 -0.51 4.01 3.84 2jq5A17 GLY 101 H 0.03 0.43 -0.05 -0.55 8.43 8.29 2jq5A17 GLY 101 HA2 0.02 0.19 0.93 -0.51 4.01 4.64 2jq5A17 GLY 101 HA3 0.02 0.00 0.37 -0.51 4.01 3.89 2jq5A17 PRO 102 HA 0.02 0.03 0.30 -0.51 4.44 4.28 2jq5A17 PRO 102 HB2 0.03 0.05 -0.06 -0.04 2.28 2.26 2jq5A17 PRO 102 HB3 0.02 0.03 0.10 -0.04 2.02 2.13 2jq5A17 PRO 102 HG2 0.04 -0.00 0.15 -0.04 2.03 2.18 2jq5A17 PRO 102 HG3 0.03 0.05 0.10 -0.04 2.03 2.16 2jq5A17 PRO 102 HD2 0.03 0.19 0.28 -0.04 3.68 4.13 2jq5A17 PRO 102 HD3 0.02 0.12 0.22 -0.04 3.65 3.97 2jq5A17 GLU 103 H 0.02 0.11 0.18 -0.55 8.60 8.36 2jq5A17 GLU 103 HA 0.04 0.24 0.73 -0.75 4.29 4.55 2jq5A17 GLU 103 HB2 -0.00 -0.05 0.20 -0.04 2.09 2.19 2jq5A17 GLU 103 HB3 -0.01 -0.00 -0.03 -0.04 1.99 1.91 2jq5A17 GLU 103 HG2 0.03 0.03 -0.09 -0.04 2.34 2.27 2jq5A17 GLU 103 HG3 0.02 0.02 0.06 -0.04 2.34 2.40 2jq5A17 GLN 104 H 0.05 0.50 0.48 -0.55 8.47 8.94 2jq5A17 GLN 104 HA -0.06 0.11 0.84 -0.75 4.36 4.49 2jq5A17 GLN 104 HB2 0.10 0.00 0.03 -0.04 2.15 2.24 2jq5A17 GLN 104 HB3 0.29 0.01 0.08 -0.04 2.02 2.36 2jq5A17 GLN 104 HG2 0.01 -0.00 -0.28 -0.04 2.40 2.09 2jq5A17 GLN 104 HG3 0.02 -0.01 0.04 -0.04 2.39 2.39 2jq5A17 GLN 104 HE21 0.08 -0.01 -0.02 -0.04 6.97 6.98 2jq5A17 GLN 104 HE22 0.04 0.01 -0.02 -0.04 7.69 7.68 2jq5A17 SER 105 H -0.13 0.17 0.13 -0.55 8.46 8.09 2jq5A17 SER 105 HA -0.44 0.35 1.03 -0.75 4.49 4.68 2jq5A17 SER 105 HB2 -0.09 -0.02 -0.15 -0.04 3.95 3.65 2jq5A17 SER 105 HB3 -0.13 0.01 -0.12 -0.04 3.93 3.65 2jq5A17 HIS 106 H -0.23 0.74 0.23 -0.55 8.41 8.61 2jq5A17 HIS 106 HA 0.06 0.07 0.64 -0.75 4.63 4.65 2jq5A17 HIS 106 HB2 0.59 0.05 0.04 -0.04 3.26 3.89 2jq5A17 HIS 106 HB3 0.32 -0.06 0.17 -0.04 3.20 3.59 2jq5A17 HIS 106 HD2 -0.06 -0.07 -0.58 -0.04 6.97 6.20 2jq5A17 HIS 106 HE1 -0.03 0.00 -0.08 -0.04 7.75 7.61 2jq5A17 HIS 107 H -0.06 0.23 0.25 -0.55 8.41 8.29 2jq5A17 HIS 107 HA -0.08 0.30 1.11 -0.75 4.63 5.20 2jq5A17 HIS 107 HB2 -0.06 -0.00 0.03 -0.04 3.26 3.19 2jq5A17 HIS 107 HB3 -0.09 -0.02 0.22 -0.04 3.20 3.27 2jq5A17 HIS 107 HD2 -0.10 0.23 0.06 -0.04 6.97 7.12 2jq5A17 HIS 107 HE1 -0.04 -0.01 -0.05 -0.04 7.75 7.61 2jq5A17 GLU 108 H -0.17 0.60 0.37 -0.55 8.60 8.85 2jq5A17 GLU 108 HA -0.30 0.01 0.63 -0.75 4.29 3.88 2jq5A17 GLU 108 HB2 -0.07 0.26 -0.14 -0.04 2.09 2.10 2jq5A17 GLU 108 HB3 0.05 0.03 -0.35 -0.04 1.99 1.69 2jq5A17 GLU 108 HG2 -0.12 0.02 -0.25 -0.04 2.34 1.94 2jq5A17 GLU 108 HG3 -0.47 -0.03 -0.34 -0.04 2.34 1.45 2jq5A17 ARG 109 H -0.12 0.71 0.20 -0.55 8.46 8.69 2jq5A17 ARG 109 HA -0.05 0.17 1.10 -0.75 4.34 4.80 2jq5A17 ARG 109 HB2 -0.05 -0.04 -0.10 -0.04 1.90 1.67 2jq5A17 ARG 109 HB3 -0.04 0.06 0.09 -0.04 1.80 1.86 2jq5A17 ARG 109 HG2 0.04 0.02 -0.31 -0.04 1.67 1.38 2jq5A17 ARG 109 HG3 0.05 -0.03 -0.24 -0.04 1.67 1.41 2jq5A17 ARG 109 HD2 0.03 -0.00 -0.12 -0.04 3.22 3.08 2jq5A17 ARG 109 HD3 0.01 -0.01 -0.08 -0.04 3.22 3.10 2jq5A17 SER 110 H 0.20 0.53 0.34 -0.55 8.46 8.98 2jq5A17 SER 110 HA 0.08 0.10 1.02 -0.75 4.49 4.94 2jq5A17 SER 110 HB2 0.72 -0.03 0.11 -0.04 3.95 4.70 2jq5A17 SER 110 HB3 0.27 0.09 0.04 -0.04 3.93 4.29 2jq5A17 GLN 111 H -0.11 0.71 0.48 -0.55 8.47 9.01 2jq5A17 GLN 111 HA 0.15 0.17 1.11 -0.75 4.36 5.03 2jq5A17 GLN 111 HB2 -0.11 -0.04 0.18 -0.04 2.15 2.14 2jq5A17 GLN 111 HB3 0.01 0.05 0.11 -0.04 2.02 2.14 2jq5A17 GLN 111 HG2 -0.00 -0.01 0.00 -0.04 2.40 2.35 2jq5A17 GLN 111 HG3 0.05 0.02 0.02 -0.04 2.39 2.44 2jq5A17 GLN 111 HE21 -0.03 0.04 -0.04 -0.04 6.97 6.90 2jq5A17 GLN 111 HE22 -0.04 -0.03 -0.05 -0.04 7.69 7.53 2jq5A17 PHE 112 H 0.34 0.77 0.35 -0.55 8.34 9.25 2jq5A17 PHE 112 HA 0.15 0.03 1.11 -0.75 4.62 5.16 2jq5A17 PHE 112 HB2 0.22 -0.14 -0.05 -0.04 3.15 3.14 2jq5A17 PHE 112 HB3 0.49 0.08 -0.04 -0.04 3.06 3.55 2jq5A17 PHE 112 HD2 0.19 0.04 -0.47 -0.04 7.28 7.01 2jq5A17 PHE 112 HE2 0.22 0.05 -0.18 -0.04 7.38 7.43 2jq5A17 PHE 112 HZ 0.16 0.01 -0.12 -0.04 7.32 7.33 2jq5A17 ARG 113 H 0.33 0.66 0.30 -0.55 8.46 9.19 2jq5A17 ARG 113 HA 0.10 0.18 1.12 -0.75 4.34 4.99 2jq5A17 ARG 113 HB2 0.03 -0.01 -0.03 -0.04 1.90 1.85 2jq5A17 ARG 113 HB3 0.06 -0.05 0.05 -0.04 1.80 1.82 2jq5A17 ARG 113 HG2 -0.05 0.00 -0.41 -0.04 1.67 1.17 2jq5A17 ARG 113 HG3 -0.05 0.09 0.03 -0.04 1.67 1.70 2jq5A17 ARG 113 HD2 -0.04 -0.06 -0.05 -0.04 3.22 3.02 2jq5A17 ARG 113 HD3 -0.05 0.02 -0.05 -0.04 3.22 3.09 2jq5A17 LYS 114 H -0.51 0.76 0.30 -0.55 8.42 8.42 2jq5A17 LYS 114 HA -0.80 0.19 0.84 -0.75 4.32 3.80 2jq5A17 LYS 114 HB2 -2.68 -0.08 -0.05 -0.04 1.87 -0.99 2jq5A17 LYS 114 HB3 -0.72 -0.02 0.23 -0.04 1.79 1.25 2jq5A17 LYS 114 HG2 -0.49 -0.12 -0.33 -0.04 1.46 0.48 2jq5A17 LYS 114 HG3 -1.28 -0.00 -0.43 -0.04 1.46 -0.29 2jq5A17 LYS 114 HD2 -0.37 -0.01 -0.12 -0.04 1.69 1.14 2jq5A17 LYS 114 HD3 -0.27 -0.01 -0.04 -0.04 1.68 1.32 2jq5A17 LYS 114 HE2 -0.13 -0.07 -0.11 -0.04 2.99 2.63 2jq5A17 LYS 114 HE3 -0.02 0.01 -0.17 -0.04 2.99 2.76 2jq5A17 ALA 115 H -0.00 0.77 0.32 -0.55 8.40 8.94 2jq5A17 ALA 115 HA -0.07 0.11 0.95 -0.75 4.34 4.58 2jq5A17 ALA 115 HB3 -0.04 0.01 -0.03 -0.04 1.41 1.32 2jq5A17 ARG 116 H -0.04 0.20 0.15 -0.55 8.46 8.21 2jq5A17 ARG 116 HA -0.01 0.05 0.33 -0.75 4.34 3.96 2jq5A17 ARG 116 HB2 0.02 -0.04 -0.18 -0.04 1.90 1.65 2jq5A17 ARG 116 HB3 0.11 0.16 0.06 -0.04 1.80 2.08 2jq5A17 ARG 116 HG2 0.03 0.03 0.05 -0.04 1.67 1.74 2jq5A17 ARG 116 HG3 0.03 0.02 0.18 -0.04 1.67 1.86 2jq5A17 ARG 116 HD2 0.00 0.02 0.04 -0.04 3.22 3.24 2jq5A17 ARG 116 HD3 -0.00 -0.02 0.08 -0.04 3.22 3.24 2jq5A17 GLY 117 H -0.07 0.03 -0.58 -0.55 8.43 7.27 2jq5A17 GLY 117 HA2 -0.07 -0.01 0.21 -0.51 4.01 3.63 2jq5A17 GLY 117 HA3 -0.02 0.17 0.58 -0.51 4.01 4.24 2jq5A17 ARG 118 H 0.00 0.44 -0.46 -0.55 8.46 7.90 2jq5A17 ARG 118 HA -0.03 0.05 0.80 -0.75 4.34 4.41 2jq5A17 ARG 118 HB2 -0.10 0.11 0.01 -0.04 1.90 1.89 2jq5A17 ARG 118 HB3 -0.34 0.03 0.04 -0.04 1.80 1.48 2jq5A17 ARG 118 HG2 -0.01 0.06 -0.02 -0.04 1.67 1.66 2jq5A17 ARG 118 HG3 -0.01 -0.06 -0.06 -0.04 1.67 1.50 2jq5A17 ARG 118 HD2 0.02 -0.09 -0.28 -0.04 3.22 2.83 2jq5A17 ARG 118 HD3 0.10 0.02 -0.04 -0.04 3.22 3.26 2jq5A17 TRP 119 H 0.09 0.06 0.12 -0.55 7.97 7.70 2jq5A17 TRP 119 HA 0.03 0.19 0.86 -0.75 4.62 4.95 2jq5A17 TRP 119 HB2 -0.08 -0.08 -0.01 -0.04 3.23 3.03 2jq5A17 TRP 119 HB3 0.01 0.03 -0.20 -0.04 3.23 3.04 2jq5A17 TRP 119 HD1 -0.04 -0.13 -0.25 -0.04 7.22 6.77 2jq5A17 TRP 119 HE1 -0.01 0.25 -0.52 -0.04 10.20 9.89 2jq5A17 TRP 119 HE3 0.16 0.04 -0.42 -0.04 7.59 7.33 2jq5A17 TRP 119 HZ2 0.01 0.11 -0.23 -0.04 7.44 7.30 2jq5A17 TRP 119 HZ3 0.11 0.06 -0.26 -0.04 7.13 7.00 2jq5A17 TRP 119 HH2 0.04 -0.01 -0.72 -0.04 7.19 6.46 2jq5A17 TYR 120 H 0.38 0.63 0.28 -0.55 8.29 9.02 2jq5A17 TYR 120 HA 0.23 0.38 0.77 -0.75 4.56 5.19 2jq5A17 TYR 120 HB2 0.05 -0.03 -0.03 -0.04 3.06 3.01 2jq5A17 TYR 120 HB3 0.07 -0.09 -0.40 -0.04 2.98 2.51 2jq5A17 TYR 120 HD2 0.00 -0.02 -0.27 -0.04 7.15 6.82 2jq5A17 TYR 120 HE2 -0.01 0.32 0.04 -0.04 6.85 7.16 2jq5A17 PHE 121 H 0.39 0.68 0.40 -0.55 8.34 9.26 2jq5A17 PHE 121 HA -0.49 0.06 0.78 -0.75 4.62 4.22 2jq5A17 PHE 121 HB2 0.02 0.05 0.08 -0.04 3.15 3.26 2jq5A17 PHE 121 HB3 0.05 0.02 0.24 -0.04 3.06 3.33 2jq5A17 PHE 121 HD2 -0.36 -0.00 -0.11 -0.04 7.28 6.76 2jq5A17 PHE 121 HE2 0.02 0.00 -0.20 -0.04 7.38 7.17 2jq5A17 PHE 121 HZ -0.04 -0.03 -0.12 -0.04 7.32 7.09 2jq5A17 SER 122 H -0.61 0.50 0.46 -0.55 8.46 8.27 2jq5A17 SER 122 HA -0.23 0.05 0.66 -0.75 4.49 4.22 2jq5A17 SER 122 HB2 -0.23 0.06 -0.10 -0.04 3.95 3.65 2jq5A17 SER 122 HB3 -0.14 -0.00 -0.04 -0.04 3.93 3.70 2jq5A17 GLU 123 H -0.95 0.45 0.29 -0.55 8.60 7.85 2jq5A17 GLU 123 HA -0.56 0.09 0.40 -0.75 4.29 3.46 2jq5A17 GLU 123 HB2 -0.12 -0.00 0.05 -0.04 2.09 1.97 2jq5A17 GLU 123 HB3 -0.18 0.25 0.12 -0.04 1.99 2.14 2jq5A17 GLU 123 HG2 -0.22 -0.14 -0.23 -0.04 2.34 1.71 2jq5A17 GLU 123 HG3 -0.12 -0.01 -0.12 -0.04 2.34 2.04 2jq5A17 GLY 124 H 0.04 0.27 0.15 -0.55 8.43 8.35 2jq5A17 GLY 124 HA2 0.05 0.12 0.93 -0.51 4.01 4.61 2jq5A17 GLY 124 HA3 0.25 0.03 0.27 -0.51 4.01 4.04 2jq5A17 GLU 125 H 0.01 0.43 0.16 -0.55 8.60 8.65 2jq5A17 GLU 125 HA 0.02 0.12 0.70 -0.75 4.29 4.37 2jq5A17 GLU 125 HB2 -0.01 -0.04 0.13 -0.04 2.09 2.13 2jq5A17 GLU 125 HB3 -0.00 0.06 -0.15 -0.04 1.99 1.86 2jq5A17 GLU 125 HG2 -0.02 -0.09 -0.11 -0.04 2.34 2.08 2jq5A17 GLU 125 HG3 -0.03 0.19 -0.12 -0.04 2.34 2.34 2jq5A17 ALA 126 H -0.02 0.11 0.16 -0.55 8.40 8.10 2jq5A17 ALA 126 HA -0.12 0.09 0.53 -0.75 4.34 4.08 2jq5A17 ALA 126 HB3 -0.08 0.03 0.11 -0.04 1.41 1.43 2jq5A17 VAL 127 H -0.23 0.20 0.23 -0.55 8.24 7.89 2jq5A17 VAL 127 HA -0.09 0.18 0.84 -0.75 4.13 4.31 2jq5A17 VAL 127 HB -0.17 -0.02 -0.08 -0.04 2.12 1.81 2jq5A17 VAL 127 HG13 -0.46 0.01 -0.04 -0.04 0.97 0.44 2jq5A17 VAL 127 HG23 -0.05 0.01 -0.10 -0.04 0.95 0.77 2jq5A17 ASP 128 H -0.05 0.18 0.04 -0.55 8.40 8.03 2jq5A17 ASP 128 HA -0.04 0.21 0.53 -0.75 4.63 4.58 2jq5A17 ASP 128 HB2 -0.02 0.03 0.05 -0.04 2.71 2.73 2jq5A17 ASP 128 HB3 -0.03 0.03 -0.01 -0.04 2.70 2.66