============================================================================= 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 -9.336 -1.325 -0.266 -99.200 -91.000 TYR 36 0.840 -4.872 -14.099 0.650 -99.200 -91.000 TYR 39 0.840 -11.956 -16.017 3.619 -99.200 -91.000 PHE 44 1.000 -18.295 -12.705 8.678 -99.200 -91.000 TYR 46 0.840 -16.435 -8.878 -1.976 -99.200 -91.000 PHE 59 1.000 -19.543 -20.178 1.106 -99.200 -91.000 HIS 61 0.900 -23.404 -14.632 6.516 -99.200 -91.000 TRP 67 1.040 -10.685 -22.834 8.576 -99.200 -91.000 TRP6 67 1.020 -9.453 -21.976 6.756 -99.200 -91.000 PHE 73 1.000 -6.960 -16.729 5.385 -99.200 -91.000 PHE 92 1.000 -6.978 -20.708 -4.223 -99.200 -91.000 PHE 96 1.000 -4.229 -21.713 5.996 -99.200 -91.000 HIS 106 0.900 -6.925 -26.017 1.455 -99.200 -91.000 HIS 107 0.900 -1.759 -27.440 -4.799 -99.200 -91.000 PHE 112 1.000 -13.394 -18.680 -7.886 -99.200 -91.000 TRP 119 1.040 -15.869 -14.377 -13.717 -99.200 -91.000 TRP6 119 1.020 -15.391 -16.542 -14.506 -99.200 -91.000 TYR 120 0.840 -22.194 -14.636 -8.416 -99.200 -91.000 PHE 121 1.000 -15.803 -21.734 -3.465 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jq5A12 MET 1 HA 0.02 -0.08 0.24 -0.75 4.52 3.94 2jq5A12 MET 1 HB2 0.01 -0.01 0.06 -0.04 2.15 2.17 2jq5A12 MET 1 HB3 0.01 -0.06 0.07 -0.04 2.03 2.01 2jq5A12 MET 1 HG2 0.01 0.05 -0.25 -0.04 2.63 2.41 2jq5A12 MET 1 HG3 0.01 -0.03 0.00 -0.04 2.56 2.50 2jq5A12 MET 1 HE3 0.01 0.00 -0.02 -0.04 2.10 2.05 2jq5A12 ASN 2 H 0.03 0.09 0.04 -0.55 8.53 8.14 2jq5A12 ASN 2 HA 0.03 0.31 0.58 -0.75 4.76 4.92 2jq5A12 ASN 2 HB2 0.03 -0.08 0.21 -0.04 2.88 2.99 2jq5A12 ASN 2 HB3 0.02 -0.03 0.04 -0.04 2.79 2.78 2jq5A12 ASN 2 HD21 0.02 -0.01 0.01 -0.04 7.03 7.01 2jq5A12 ASN 2 HD22 0.02 -0.01 -0.02 -0.04 7.74 7.69 2jq5A12 CYS 3 H 0.04 0.20 0.12 -0.55 8.50 8.32 2jq5A12 CYS 3 HA 0.08 0.05 0.74 -0.75 4.58 4.70 2jq5A12 CYS 3 HB2 0.04 0.34 -0.39 -0.04 2.97 2.93 2jq5A12 CYS 3 HB3 0.04 0.03 -0.06 -0.04 2.97 2.93 2jq5A12 VAL 4 H 0.09 0.15 0.06 -0.55 8.24 7.99 2jq5A12 VAL 4 HA 0.12 0.09 0.61 -0.75 4.13 4.19 2jq5A12 VAL 4 HB 0.18 0.04 0.10 -0.04 2.12 2.40 2jq5A12 VAL 4 HG13 0.08 0.02 0.05 -0.04 0.97 1.07 2jq5A12 VAL 4 HG23 0.05 -0.01 0.15 -0.04 0.95 1.10 2jq5A12 CYS 5 H 0.08 0.62 0.40 -0.55 8.50 9.06 2jq5A12 CYS 5 HA 0.12 0.06 0.52 -0.75 4.58 4.52 2jq5A12 CYS 5 HB2 0.03 0.12 -0.19 -0.04 2.97 2.89 2jq5A12 CYS 5 HB3 0.02 -0.14 -0.02 -0.04 2.97 2.78 2jq5A12 GLY 6 H -0.06 0.12 0.07 -0.55 8.43 8.01 2jq5A12 GLY 6 HA2 -0.03 0.17 0.71 -0.51 4.01 4.35 2jq5A12 GLY 6 HA3 -0.06 -0.02 0.41 -0.51 4.01 3.83 2jq5A12 SER 7 H -0.00 0.65 -0.84 -0.55 8.46 7.72 2jq5A12 SER 7 HA -0.02 0.05 0.60 -0.75 4.49 4.36 2jq5A12 SER 7 HB2 -0.02 0.03 -0.07 -0.04 3.95 3.85 2jq5A12 SER 7 HB3 -0.02 -0.01 -0.02 -0.04 3.93 3.83 2jq5A12 GLY 8 H -0.01 0.16 0.09 -0.55 8.43 8.12 2jq5A12 GLY 8 HA2 0.01 0.09 0.42 -0.51 4.01 4.02 2jq5A12 GLY 8 HA3 0.00 0.01 0.35 -0.51 4.01 3.86 2jq5A12 LYS 9 H -0.00 -0.11 -0.87 -0.55 8.42 6.88 2jq5A12 LYS 9 HA 0.00 0.04 0.36 -0.75 4.32 3.96 2jq5A12 LYS 9 HB2 -0.02 0.06 -0.23 -0.04 1.87 1.65 2jq5A12 LYS 9 HB3 -0.01 -0.12 -0.13 -0.04 1.79 1.49 2jq5A12 LYS 9 HG2 -0.01 -0.01 -0.06 -0.04 1.46 1.34 2jq5A12 LYS 9 HG3 -0.02 -0.09 -0.09 -0.04 1.46 1.23 2jq5A12 LYS 9 HD2 -0.02 0.01 -0.07 -0.04 1.69 1.57 2jq5A12 LYS 9 HD3 -0.02 -0.03 -0.04 -0.04 1.68 1.55 2jq5A12 LYS 9 HE2 -0.03 -0.09 -0.05 -0.04 2.99 2.77 2jq5A12 LYS 9 HE3 -0.03 0.05 -0.19 -0.04 2.99 2.78 2jq5A12 THR 10 H 0.01 -0.02 0.08 -0.55 8.28 7.79 2jq5A12 THR 10 HA 0.04 0.42 0.16 -0.75 4.39 4.26 2jq5A12 THR 10 HB 0.06 -0.06 0.17 -0.04 4.32 4.45 2jq5A12 THR 10 HG23 0.02 0.12 0.14 -0.04 1.22 1.46 2jq5A12 TYR 11 H 0.15 0.25 0.08 -0.55 8.29 8.22 2jq5A12 TYR 11 HA -0.01 0.12 0.53 -0.75 4.56 4.44 2jq5A12 TYR 11 HB2 -0.01 0.14 0.14 -0.04 3.06 3.29 2jq5A12 TYR 11 HB3 -0.01 -0.08 0.16 -0.04 2.98 3.01 2jq5A12 TYR 11 HD2 -0.02 -0.01 -0.03 -0.04 7.15 7.05 2jq5A12 TYR 11 HE2 -0.05 0.04 -0.07 -0.04 6.85 6.73 2jq5A12 ASP 12 H 0.11 0.15 -0.03 -0.55 8.40 8.08 2jq5A12 ASP 12 HA -0.19 0.05 0.35 -0.75 4.63 4.10 2jq5A12 ASP 12 HB2 -0.01 0.08 -0.02 -0.04 2.71 2.71 2jq5A12 ASP 12 HB3 0.07 0.05 0.07 -0.04 2.70 2.84 2jq5A12 ASP 13 H -0.01 0.02 -0.22 -0.55 8.40 7.64 2jq5A12 ASP 13 HA -0.03 0.10 0.23 -0.75 4.63 4.17 2jq5A12 ASP 13 HB2 -0.01 -0.19 0.03 -0.04 2.71 2.50 2jq5A12 ASP 13 HB3 -0.02 0.06 0.00 -0.04 2.70 2.70 2jq5A12 CYS 14 H -0.08 0.08 -1.05 -0.55 8.50 6.91 2jq5A12 CYS 14 HA -0.06 0.17 0.85 -0.75 4.58 4.78 2jq5A12 CYS 14 HB2 -0.03 -0.10 -0.18 -0.04 2.97 2.62 2jq5A12 CYS 14 HB3 -0.04 0.39 -0.01 -0.04 2.97 3.26 2jq5A12 CYS 15 H -0.19 0.32 0.17 -0.55 8.50 8.25 2jq5A12 CYS 15 HA -0.15 0.03 0.35 -0.75 4.58 4.05 2jq5A12 CYS 15 HB2 -0.44 0.06 0.13 -0.04 2.97 2.68 2jq5A12 CYS 15 HB3 -0.30 -0.06 0.05 -0.04 2.97 2.63 2jq5A12 GLY 16 H -0.33 0.39 -0.16 -0.55 8.43 7.78 2jq5A12 GLY 16 HA2 -0.43 -0.03 0.13 -0.51 4.01 3.17 2jq5A12 GLY 16 HA3 -0.22 0.02 0.34 -0.51 4.01 3.63 2jq5A12 PRO 17 HA -0.05 0.02 0.31 -0.51 4.44 4.21 2jq5A12 PRO 17 HB2 -0.03 0.03 -0.13 -0.04 2.28 2.11 2jq5A12 PRO 17 HB3 -0.03 -0.00 0.01 -0.04 2.02 1.95 2jq5A12 PRO 17 HG2 -0.06 0.08 -0.08 -0.04 2.03 1.93 2jq5A12 PRO 17 HG3 -0.05 0.05 -0.06 -0.04 2.03 1.93 2jq5A12 PRO 17 HD2 -0.13 0.20 -0.40 -0.04 3.68 3.30 2jq5A12 PRO 17 HD3 -0.09 0.18 0.05 -0.04 3.65 3.75 2jq5A12 LEU 18 H -0.10 0.29 -0.42 -0.55 8.37 7.59 2jq5A12 LEU 18 HA 0.04 0.21 0.48 -0.75 4.35 4.32 2jq5A12 LEU 18 HB2 -0.07 0.10 0.16 -0.04 1.64 1.78 2jq5A12 LEU 18 HB3 0.14 -0.03 -0.02 -0.04 1.64 1.70 2jq5A12 LEU 18 HG 0.02 -0.00 -0.03 -0.04 1.64 1.59 2jq5A12 LEU 18 HD13 0.04 0.01 -0.14 -0.04 0.93 0.80 2jq5A12 LEU 18 HD23 -0.05 0.00 -0.07 -0.04 0.89 0.73 2jq5A12 LEU 19 H -0.24 0.72 0.08 -0.55 8.37 8.39 2jq5A12 LEU 19 HA -0.75 0.07 0.44 -0.75 4.35 3.36 2jq5A12 LEU 19 HB2 -0.28 0.09 0.03 -0.04 1.64 1.44 2jq5A12 LEU 19 HB3 -0.19 -0.02 -0.02 -0.04 1.64 1.37 2jq5A12 LEU 19 HG -0.62 -0.01 -0.02 -0.04 1.64 0.95 2jq5A12 LEU 19 HD13 -0.07 -0.01 -0.05 -0.04 0.93 0.76 2jq5A12 LEU 19 HD23 -0.53 -0.00 0.03 -0.04 0.89 0.35 2jq5A12 ALA 20 H -0.11 0.41 -0.31 -0.55 8.40 7.84 2jq5A12 ALA 20 HA -0.03 0.07 0.55 -0.75 4.34 4.18 2jq5A12 ALA 20 HB3 -0.03 -0.01 0.08 -0.04 1.41 1.40 2jq5A12 ARG 21 H -0.01 0.29 -0.74 -0.55 8.46 7.44 2jq5A12 ARG 21 HA 0.10 0.12 0.26 -0.75 4.34 4.07 2jq5A12 ARG 21 HB2 0.04 0.16 -0.09 -0.04 1.90 1.97 2jq5A12 ARG 21 HB3 0.07 -0.07 0.11 -0.04 1.80 1.87 2jq5A12 ARG 21 HG2 0.04 0.17 -0.40 -0.04 1.67 1.44 2jq5A12 ARG 21 HG3 0.08 -0.08 -0.11 -0.04 1.67 1.52 2jq5A12 ARG 21 HD2 0.29 0.13 0.05 -0.04 3.22 3.65 2jq5A12 ARG 21 HD3 0.37 -0.05 0.00 -0.04 3.22 3.50 2jq5A12 THR 22 H 0.01 0.08 -0.61 -0.55 8.28 7.20 2jq5A12 THR 22 HA 0.02 0.11 0.48 -0.75 4.39 4.24 2jq5A12 THR 22 HB 0.00 0.07 -0.03 -0.04 4.32 4.32 2jq5A12 THR 22 HG23 -0.01 -0.00 -0.04 -0.04 1.22 1.13 2jq5A12 ARG 23 H 0.01 0.40 0.03 -0.55 8.46 8.35 2jq5A12 ARG 23 HA 0.02 0.15 0.86 -0.75 4.34 4.61 2jq5A12 ARG 23 HB2 0.00 -0.02 -0.13 -0.04 1.90 1.71 2jq5A12 ARG 23 HB3 -0.00 -0.06 -0.11 -0.04 1.80 1.59 2jq5A12 ARG 23 HG2 0.01 0.17 -0.39 -0.04 1.67 1.42 2jq5A12 ARG 23 HG3 0.01 -0.04 -0.00 -0.04 1.67 1.59 2jq5A12 ARG 23 HD2 -0.00 -0.04 -0.07 -0.04 3.22 3.06 2jq5A12 ARG 23 HD3 -0.01 -0.04 -0.14 -0.04 3.22 2.99 2jq5A12 SER 24 H 0.03 0.15 0.08 -0.55 8.46 8.17 2jq5A12 SER 24 HA 0.04 0.15 0.73 -0.75 4.49 4.65 2jq5A12 SER 24 HB2 0.07 -0.09 0.05 -0.04 3.95 3.94 2jq5A12 SER 24 HB3 0.02 0.08 -0.04 -0.04 3.93 3.96 2jq5A12 ALA 25 H 0.07 0.16 0.13 -0.55 8.40 8.22 2jq5A12 ALA 25 HA -0.01 0.14 0.21 -0.75 4.34 3.93 2jq5A12 ALA 25 HB3 -0.04 -0.02 -0.03 -0.04 1.41 1.27 2jq5A12 ALA 26 H 0.28 0.04 -0.32 -0.55 8.40 7.85 2jq5A12 ALA 26 HA 0.42 0.07 0.19 -0.75 4.34 4.27 2jq5A12 ALA 26 HB3 0.09 0.06 -0.02 -0.04 1.41 1.50 2jq5A12 SER 27 H -0.41 0.03 -0.52 -0.55 8.46 7.02 2jq5A12 SER 27 HA -0.70 0.15 0.40 -0.75 4.49 3.59 2jq5A12 SER 27 HB2 -0.18 0.32 -0.12 -0.04 3.95 3.92 2jq5A12 SER 27 HB3 -0.26 -0.00 -0.17 -0.04 3.93 3.46 2jq5A12 PRO 28 HA -1.02 0.12 0.27 -0.51 4.44 3.31 2jq5A12 PRO 28 HB2 -0.38 0.08 -0.26 -0.04 2.28 1.68 2jq5A12 PRO 28 HB3 -0.59 0.08 -0.05 -0.04 2.02 1.42 2jq5A12 PRO 28 HG2 -0.39 -0.04 -0.07 -0.04 2.03 1.49 2jq5A12 PRO 28 HG3 -0.41 0.06 -0.06 -0.04 2.03 1.59 2jq5A12 PRO 28 HD2 -0.63 0.18 0.13 -0.04 3.68 3.32 2jq5A12 PRO 28 HD3 -1.79 0.22 0.00 -0.04 3.65 2.05 2jq5A12 GLU 29 H -0.41 0.20 -0.14 -0.55 8.60 7.69 2jq5A12 GLU 29 HA -0.27 0.08 0.36 -0.75 4.29 3.71 2jq5A12 GLU 29 HB2 -0.15 0.07 -0.04 -0.04 2.09 1.93 2jq5A12 GLU 29 HB3 -0.16 0.02 0.03 -0.04 1.99 1.84 2jq5A12 GLU 29 HG2 -0.23 -0.06 -0.03 -0.04 2.34 1.98 2jq5A12 GLU 29 HG3 -0.20 0.05 -0.15 -0.04 2.34 2.00 2jq5A12 ALA 30 H -0.33 0.04 -0.55 -0.55 8.40 7.01 2jq5A12 ALA 30 HA -0.15 0.07 0.25 -0.75 4.34 3.76 2jq5A12 ALA 30 HB3 -0.17 0.05 -0.02 -0.04 1.41 1.22 2jq5A12 LEU 31 H -0.37 0.40 -0.29 -0.55 8.37 7.56 2jq5A12 LEU 31 HA -0.06 0.07 0.46 -0.75 4.35 4.07 2jq5A12 LEU 31 HB2 -0.19 -0.03 0.09 -0.04 1.64 1.47 2jq5A12 LEU 31 HB3 -0.50 0.08 0.04 -0.04 1.64 1.22 2jq5A12 LEU 31 HG 0.18 0.04 -0.17 -0.04 1.64 1.66 2jq5A12 LEU 31 HD13 0.22 -0.00 -0.10 -0.04 0.93 1.01 2jq5A12 LEU 31 HD23 0.02 -0.03 0.11 -0.04 0.89 0.96 2jq5A12 MET 32 H -0.41 0.42 -0.27 -0.55 8.47 7.67 2jq5A12 MET 32 HA -0.07 0.04 0.22 -0.75 4.52 3.96 2jq5A12 MET 32 HB2 -0.36 0.02 0.02 -0.04 2.15 1.79 2jq5A12 MET 32 HB3 -0.28 0.06 0.16 -0.04 2.03 1.92 2jq5A12 MET 32 HG2 -0.50 -0.01 -0.10 -0.04 2.63 1.98 2jq5A12 MET 32 HG3 -0.39 -0.01 -0.31 -0.04 2.56 1.81 2jq5A12 MET 32 HE3 -0.92 -0.00 -0.13 -0.04 2.10 1.01 2jq5A12 ARG 33 H -0.15 0.68 -0.03 -0.55 8.46 8.41 2jq5A12 ARG 33 HA -0.05 0.02 0.33 -0.75 4.34 3.89 2jq5A12 ARG 33 HB2 -0.04 -0.25 0.11 -0.04 1.90 1.68 2jq5A12 ARG 33 HB3 -0.10 0.04 0.06 -0.04 1.80 1.76 2jq5A12 ARG 33 HG2 -0.03 0.06 -0.39 -0.04 1.67 1.27 2jq5A12 ARG 33 HG3 -0.05 -0.02 -0.20 -0.04 1.67 1.36 2jq5A12 ARG 33 HD2 -0.12 0.12 -0.12 -0.04 3.22 3.07 2jq5A12 ARG 33 HD3 -0.09 0.20 0.04 -0.04 3.22 3.32 2jq5A12 SER 34 H -0.03 0.30 -0.48 -0.55 8.46 7.70 2jq5A12 SER 34 HA 0.03 0.07 0.62 -0.75 4.49 4.45 2jq5A12 SER 34 HB2 0.07 0.14 0.11 -0.04 3.95 4.22 2jq5A12 SER 34 HB3 0.05 -0.06 0.03 -0.04 3.93 3.91 2jq5A12 ARG 35 H 0.08 0.53 -0.10 -0.55 8.46 8.41 2jq5A12 ARG 35 HA 0.24 0.02 0.38 -0.75 4.34 4.23 2jq5A12 ARG 35 HB2 0.14 0.11 0.09 -0.04 1.90 2.21 2jq5A12 ARG 35 HB3 0.11 0.10 0.17 -0.04 1.80 2.13 2jq5A12 ARG 35 HG2 0.24 -0.03 -0.20 -0.04 1.67 1.63 2jq5A12 ARG 35 HG3 0.19 -0.02 -0.00 -0.04 1.67 1.80 2jq5A12 ARG 35 HD2 0.11 -0.02 -0.09 -0.04 3.22 3.18 2jq5A12 ARG 35 HD3 0.27 0.03 -0.08 -0.04 3.22 3.40 2jq5A12 TYR 36 H 0.13 0.59 -0.13 -0.55 8.29 8.33 2jq5A12 TYR 36 HA -0.12 0.02 0.38 -0.75 4.56 4.09 2jq5A12 TYR 36 HB2 -0.16 -0.04 0.04 -0.04 3.06 2.86 2jq5A12 TYR 36 HB3 -0.08 0.09 0.11 -0.04 2.98 3.07 2jq5A12 TYR 36 HD2 -0.10 0.11 -0.08 -0.04 7.15 7.03 2jq5A12 TYR 36 HE2 0.16 0.01 -0.23 -0.04 6.85 6.74 2jq5A12 ALA 37 H 0.12 0.31 -0.35 -0.55 8.40 7.94 2jq5A12 ALA 37 HA -0.09 0.09 0.43 -0.75 4.34 4.02 2jq5A12 ALA 37 HB3 0.06 0.05 0.13 -0.04 1.41 1.61 2jq5A12 ALA 38 H 0.09 0.50 -0.30 -0.55 8.40 8.15 2jq5A12 ALA 38 HA 0.03 0.00 0.39 -0.75 4.34 4.01 2jq5A12 ALA 38 HB3 0.18 0.07 0.08 -0.04 1.41 1.70 2jq5A12 TYR 39 H 0.11 0.44 -0.30 -0.55 8.29 7.98 2jq5A12 TYR 39 HA 0.00 -0.02 0.37 -0.75 4.56 4.16 2jq5A12 TYR 39 HB2 -0.51 0.19 0.20 -0.04 3.06 2.89 2jq5A12 TYR 39 HB3 -0.76 0.00 -0.02 -0.04 2.98 2.16 2jq5A12 TYR 39 HD2 0.09 0.17 0.00 -0.04 7.15 7.36 2jq5A12 TYR 39 HE2 0.19 -0.01 -0.03 -0.04 6.85 6.96 2jq5A12 ALA 40 H -0.18 0.44 -0.18 -0.55 8.40 7.93 2jq5A12 ALA 40 HA 0.05 0.07 0.54 -0.75 4.34 4.24 2jq5A12 ALA 40 HB3 -0.13 0.02 0.15 -0.04 1.41 1.40 2jq5A12 LEU 41 H -0.00 0.28 -0.47 -0.55 8.37 7.63 2jq5A12 LEU 41 HA 0.01 0.13 0.75 -0.75 4.35 4.49 2jq5A12 LEU 41 HB2 0.02 -0.01 0.16 -0.04 1.64 1.77 2jq5A12 LEU 41 HB3 0.01 -0.07 0.19 -0.04 1.64 1.73 2jq5A12 LEU 41 HG 0.04 0.31 -0.03 -0.04 1.64 1.92 2jq5A12 LEU 41 HD13 0.17 -0.04 -0.06 -0.04 0.93 0.96 2jq5A12 LEU 41 HD23 -0.00 0.00 -0.04 -0.04 0.89 0.81 2jq5A12 LYS 42 H 0.04 0.33 -0.72 -0.55 8.42 7.53 2jq5A12 LYS 42 HA 0.09 0.12 0.28 -0.75 4.32 4.04 2jq5A12 LYS 42 HB2 0.11 -0.10 0.18 -0.04 1.87 2.02 2jq5A12 LYS 42 HB3 0.07 0.07 -0.01 -0.04 1.79 1.88 2jq5A12 LYS 42 HG2 0.04 -0.05 -0.09 -0.04 1.46 1.32 2jq5A12 LYS 42 HG3 0.03 0.07 -0.69 -0.04 1.46 0.82 2jq5A12 LYS 42 HD2 0.02 -0.05 -0.04 -0.04 1.69 1.59 2jq5A12 LYS 42 HD3 0.04 0.08 -0.18 -0.04 1.68 1.58 2jq5A12 LYS 42 HE2 0.08 -0.07 0.03 -0.04 2.99 2.99 2jq5A12 LYS 42 HE3 0.14 -0.03 0.12 -0.04 2.99 3.18 2jq5A12 ASP 43 H 0.01 0.53 -0.67 -0.55 8.40 7.72 2jq5A12 ASP 43 HA -0.10 0.08 0.77 -0.75 4.63 4.63 2jq5A12 ASP 43 HB2 -0.02 0.17 0.07 -0.04 2.71 2.88 2jq5A12 ASP 43 HB3 0.01 -0.01 0.18 -0.04 2.70 2.84 2jq5A12 PHE 44 H 0.00 0.44 0.01 -0.55 8.34 8.25 2jq5A12 PHE 44 HA -0.27 0.13 0.40 -0.75 4.62 4.13 2jq5A12 PHE 44 HB2 -0.07 -0.04 -0.11 -0.04 3.15 2.89 2jq5A12 PHE 44 HB3 -0.13 0.14 -0.08 -0.04 3.06 2.94 2jq5A12 PHE 44 HD2 0.08 0.10 -0.06 -0.04 7.28 7.36 2jq5A12 PHE 44 HE2 0.13 -0.01 0.01 -0.04 7.38 7.47 2jq5A12 PHE 44 HZ 0.04 -0.01 -0.01 -0.04 7.32 7.30 2jq5A12 ASP 45 H -0.66 0.14 -0.15 -0.55 8.40 7.17 2jq5A12 ASP 45 HA 0.10 0.09 0.34 -0.75 4.63 4.41 2jq5A12 ASP 45 HB2 -0.48 0.01 0.08 -0.04 2.71 2.29 2jq5A12 ASP 45 HB3 -0.20 0.03 0.04 -0.04 2.70 2.52 2jq5A12 TYR 46 H 0.04 0.12 -0.29 -0.55 8.29 7.61 2jq5A12 TYR 46 HA 0.01 0.10 0.42 -0.75 4.56 4.34 2jq5A12 TYR 46 HB2 -0.02 0.02 0.07 -0.04 3.06 3.09 2jq5A12 TYR 46 HB3 -0.02 0.13 0.03 -0.04 2.98 3.08 2jq5A12 TYR 46 HD2 0.02 0.01 -0.06 -0.04 7.15 7.08 2jq5A12 TYR 46 HE2 0.02 0.05 -0.12 -0.04 6.85 6.76 2jq5A12 ILE 47 H 0.05 0.19 -0.52 -0.55 8.25 7.42 2jq5A12 ILE 47 HA -0.04 0.04 0.34 -0.75 4.18 3.77 2jq5A12 ILE 47 HB 0.11 0.18 0.10 -0.04 1.89 2.24 2jq5A12 ILE 47 HG12 -0.05 0.12 0.10 -0.04 1.49 1.62 2jq5A12 ILE 47 HG13 -0.51 -0.02 -0.03 -0.04 1.21 0.61 2jq5A12 ILE 47 HG23 0.33 -0.02 -0.14 -0.04 0.93 1.06 2jq5A12 ILE 47 HD13 0.21 -0.04 -0.03 -0.04 0.88 0.97 2jq5A12 VAL 48 H 0.10 0.41 -0.14 -0.55 8.24 8.06 2jq5A12 VAL 48 HA 0.04 -0.01 0.33 -0.75 4.13 3.74 2jq5A12 VAL 48 HB 0.11 0.15 0.12 -0.04 2.12 2.46 2jq5A12 VAL 48 HG13 -0.02 -0.01 -0.01 -0.04 0.97 0.89 2jq5A12 VAL 48 HG23 0.00 0.04 0.00 -0.04 0.95 0.95 2jq5A12 GLU 49 H -0.01 0.34 -0.41 -0.55 8.60 7.97 2jq5A12 GLU 49 HA 0.03 0.01 0.40 -0.75 4.29 3.97 2jq5A12 GLU 49 HB2 -0.12 0.18 0.16 -0.04 2.09 2.27 2jq5A12 GLU 49 HB3 0.03 -0.03 0.04 -0.04 1.99 1.98 2jq5A12 GLU 49 HG2 0.06 -0.05 0.01 -0.04 2.34 2.32 2jq5A12 GLU 49 HG3 0.06 0.22 0.04 -0.04 2.34 2.62 2jq5A12 THR 50 H -0.17 0.43 -0.26 -0.55 8.28 7.73 2jq5A12 THR 50 HA 0.03 0.12 0.61 -0.75 4.39 4.39 2jq5A12 THR 50 HB -0.02 -0.12 0.23 -0.04 4.32 4.37 2jq5A12 THR 50 HG23 -0.39 -0.01 0.01 -0.04 1.22 0.79 2jq5A12 THR 51 H 0.02 0.37 -0.74 -0.55 8.28 7.38 2jq5A12 THR 51 HA 0.14 -0.10 0.92 -0.75 4.39 4.59 2jq5A12 THR 51 HB -0.42 0.18 0.06 -0.04 4.32 4.11 2jq5A12 THR 51 HG23 -0.73 -0.00 -0.08 -0.04 1.22 0.37 2jq5A12 ASP 52 H 0.01 0.65 0.18 -0.55 8.40 8.69 2jq5A12 ASP 52 HA -0.11 0.09 0.33 -0.75 4.63 4.19 2jq5A12 ASP 52 HB2 -0.11 0.20 -0.10 -0.04 2.71 2.67 2jq5A12 ASP 52 HB3 -0.13 -0.19 0.21 -0.04 2.70 2.55 2jq5A12 PRO 53 HA -0.20 0.17 0.37 -0.51 4.44 4.27 2jq5A12 PRO 53 HB2 -0.15 0.02 -0.02 -0.04 2.28 2.09 2jq5A12 PRO 53 HB3 -0.24 0.09 0.13 -0.04 2.02 1.96 2jq5A12 PRO 53 HG2 -0.20 -0.04 0.08 -0.04 2.03 1.83 2jq5A12 PRO 53 HG3 -0.33 0.07 0.07 -0.04 2.03 1.80 2jq5A12 PRO 53 HD2 -0.30 0.01 0.22 -0.04 3.68 3.57 2jq5A12 PRO 53 HD3 -0.89 0.28 0.17 -0.04 3.65 3.17 2jq5A12 GLU 54 H -0.13 0.05 -0.41 -0.55 8.60 7.56 2jq5A12 GLU 54 HA -0.06 0.15 0.57 -0.75 4.29 4.19 2jq5A12 GLU 54 HB2 -0.08 -0.01 0.04 -0.04 2.09 2.00 2jq5A12 GLU 54 HB3 -0.05 0.04 0.02 -0.04 1.99 1.96 2jq5A12 GLU 54 HG2 -0.09 -0.05 0.00 -0.04 2.34 2.16 2jq5A12 GLU 54 HG3 -0.06 0.02 0.00 -0.04 2.34 2.26 2jq5A12 ARG 55 H -0.11 0.13 -0.14 -0.55 8.46 7.79 2jq5A12 ARG 55 HA 0.01 0.08 0.48 -0.75 4.34 4.16 2jq5A12 ARG 55 HB2 -0.15 0.08 0.15 -0.04 1.90 1.94 2jq5A12 ARG 55 HB3 0.04 -0.03 0.04 -0.04 1.80 1.80 2jq5A12 ARG 55 HG2 -0.10 -0.18 0.11 -0.04 1.67 1.47 2jq5A12 ARG 55 HG3 -0.14 0.32 0.20 -0.04 1.67 2.01 2jq5A12 ARG 55 HD2 -0.01 -0.05 -0.07 -0.04 3.22 3.06 2jq5A12 ARG 55 HD3 -0.05 0.03 0.06 -0.04 3.22 3.22 2jq5A12 ARG 56 H -0.16 0.57 -0.22 -0.55 8.46 8.10 2jq5A12 ARG 56 HA -0.38 0.02 0.25 -0.75 4.34 3.48 2jq5A12 ARG 56 HB2 -0.18 0.18 -0.13 -0.04 1.90 1.72 2jq5A12 ARG 56 HB3 -0.11 -0.00 -0.00 -0.04 1.80 1.65 2jq5A12 ARG 56 HG2 -0.03 -0.08 -0.17 -0.04 1.67 1.36 2jq5A12 ARG 56 HG3 -0.10 0.00 0.05 -0.04 1.67 1.59 2jq5A12 ARG 56 HD2 0.00 -0.12 -0.12 -0.04 3.22 2.94 2jq5A12 ARG 56 HD3 -0.06 0.24 0.04 -0.04 3.22 3.40 2jq5A12 ASP 57 H -0.04 0.24 -0.42 -0.55 8.40 7.63 2jq5A12 ASP 57 HA 0.03 0.06 0.36 -0.75 4.63 4.32 2jq5A12 ASP 57 HB2 -0.01 0.03 0.08 -0.04 2.71 2.77 2jq5A12 ASP 57 HB3 0.00 0.11 0.01 -0.04 2.70 2.78 2jq5A12 LEU 58 H 0.08 0.34 -0.62 -0.55 8.37 7.63 2jq5A12 LEU 58 HA 0.08 0.07 0.53 -0.75 4.35 4.27 2jq5A12 LEU 58 HB2 0.21 0.19 0.09 -0.04 1.64 2.09 2jq5A12 LEU 58 HB3 0.10 -0.09 0.10 -0.04 1.64 1.70 2jq5A12 LEU 58 HG 0.05 0.08 0.02 -0.04 1.64 1.74 2jq5A12 LEU 58 HD13 0.05 -0.03 0.02 -0.04 0.93 0.93 2jq5A12 LEU 58 HD23 0.03 -0.01 -0.07 -0.04 0.89 0.81 2jq5A12 PHE 59 H 0.26 0.36 -0.38 -0.55 8.34 8.04 2jq5A12 PHE 59 HA -0.03 -0.00 0.45 -0.75 4.62 4.28 2jq5A12 PHE 59 HB2 -0.05 0.23 0.22 -0.04 3.15 3.51 2jq5A12 PHE 59 HB3 -0.12 -0.10 0.01 -0.04 3.06 2.81 2jq5A12 PHE 59 HD2 0.00 -0.01 -0.16 -0.04 7.28 7.08 2jq5A12 PHE 59 HE2 0.07 -0.02 -0.14 -0.04 7.38 7.25 2jq5A12 PHE 59 HZ -0.04 -0.04 -0.12 -0.04 7.32 7.08 2jq5A12 ASP 60 H -0.03 0.33 0.25 -0.55 8.40 8.41 2jq5A12 ASP 60 HA 0.06 0.13 0.65 -0.75 4.63 4.71 2jq5A12 ASP 60 HB2 -0.03 -0.04 0.22 -0.04 2.71 2.82 2jq5A12 ASP 60 HB3 0.02 -0.12 0.08 -0.04 2.70 2.64 2jq5A12 HIS 61 H 0.17 0.29 0.19 -0.55 8.41 8.51 2jq5A12 HIS 61 HA 0.18 0.09 0.22 -0.75 4.63 4.37 2jq5A12 HIS 61 HB2 0.15 -0.02 0.13 -0.04 3.26 3.48 2jq5A12 HIS 61 HB3 0.43 0.01 -0.01 -0.04 3.20 3.60 2jq5A12 HIS 61 HD2 0.31 -0.09 -0.06 -0.04 6.97 7.08 2jq5A12 HIS 61 HE1 0.09 0.05 0.02 -0.04 7.75 7.87 2jq5A12 ASP 62 H 0.08 0.10 -0.22 -0.55 8.40 7.81 2jq5A12 ASP 62 HA -0.08 0.11 0.39 -0.75 4.63 4.28 2jq5A12 ASP 62 HB2 0.00 -0.05 0.08 -0.04 2.71 2.70 2jq5A12 ASP 62 HB3 -0.02 0.06 0.01 -0.04 2.70 2.71 2jq5A12 VAL 63 H -0.04 0.13 -0.17 -0.55 8.24 7.62 2jq5A12 VAL 63 HA -0.02 0.05 0.38 -0.75 4.13 3.78 2jq5A12 VAL 63 HB -0.09 0.11 0.12 -0.04 2.12 2.22 2jq5A12 VAL 63 HG13 -0.06 0.01 -0.05 -0.04 0.97 0.82 2jq5A12 VAL 63 HG23 -0.03 -0.01 0.06 -0.04 0.95 0.93 2jq5A12 ASN 64 H -0.10 0.53 -0.19 -0.55 8.53 8.23 2jq5A12 ASN 64 HA -0.04 0.02 0.28 -0.75 4.76 4.26 2jq5A12 ASN 64 HB2 -0.09 0.06 -0.08 -0.04 2.88 2.72 2jq5A12 ASN 64 HB3 0.00 0.05 -0.03 -0.04 2.79 2.78 2jq5A12 ASN 64 HD21 0.19 -0.02 -0.08 -0.04 7.03 7.09 2jq5A12 ASN 64 HD22 0.11 0.00 -0.13 -0.04 7.74 7.68 2jq5A12 ARG 65 H -0.32 0.43 -0.36 -0.55 8.46 7.66 2jq5A12 ARG 65 HA -0.27 0.07 0.57 -0.75 4.34 3.96 2jq5A12 ARG 65 HB2 -1.43 0.02 0.13 -0.04 1.90 0.57 2jq5A12 ARG 65 HB3 -0.38 0.07 0.18 -0.04 1.80 1.62 2jq5A12 ARG 65 HG2 -0.17 -0.02 -0.06 -0.04 1.67 1.39 2jq5A12 ARG 65 HG3 -0.38 0.00 0.06 -0.04 1.67 1.32 2jq5A12 ARG 65 HD2 -0.03 0.02 0.01 -0.04 3.22 3.18 2jq5A12 ARG 65 HD3 -0.25 -0.03 0.01 -0.04 3.22 2.91 2jq5A12 ALA 66 H -0.11 0.61 0.08 -0.55 8.40 8.44 2jq5A12 ALA 66 HA -0.05 0.01 0.27 -0.75 4.34 3.81 2jq5A12 ALA 66 HB3 -0.01 0.00 0.11 -0.04 1.41 1.47 2jq5A12 TRP 67 H 0.18 0.50 -0.28 -0.55 7.97 7.82 2jq5A12 TRP 67 HA -0.09 0.02 0.40 -0.75 4.62 4.21 2jq5A12 TRP 67 HB2 -0.07 0.01 0.07 -0.04 3.23 3.19 2jq5A12 TRP 67 HB3 -0.01 0.07 0.02 -0.04 3.23 3.28 2jq5A12 TRP 67 HD1 -0.10 -0.02 -0.01 -0.04 7.22 7.06 2jq5A12 TRP 67 HE1 -0.14 -0.02 -0.04 -0.04 10.20 9.96 2jq5A12 TRP 67 HE3 0.11 0.07 -0.20 -0.04 7.59 7.54 2jq5A12 TRP 67 HZ2 -0.29 -0.03 -0.07 -0.04 7.44 7.01 2jq5A12 TRP 67 HZ3 0.17 0.01 -0.10 -0.04 7.13 7.17 2jq5A12 TRP 67 HH2 -0.22 -0.03 -0.08 -0.04 7.19 6.82 2jq5A12 MET 68 H 0.25 0.31 -0.17 -0.55 8.47 8.31 2jq5A12 MET 68 HA -0.02 0.07 0.44 -0.75 4.52 4.25 2jq5A12 MET 68 HB2 0.66 0.02 0.12 -0.04 2.15 2.92 2jq5A12 MET 68 HB3 0.65 -0.02 0.14 -0.04 2.03 2.77 2jq5A12 MET 68 HG2 0.09 0.20 0.27 -0.04 2.63 3.16 2jq5A12 MET 68 HG3 0.12 0.01 -0.19 -0.04 2.56 2.45 2jq5A12 MET 68 HE3 0.17 -0.00 0.02 -0.04 2.10 2.24 2jq5A12 GLU 69 H -0.03 0.35 -0.37 -0.55 8.60 7.99 2jq5A12 GLU 69 HA -0.04 0.07 0.41 -0.75 4.29 3.98 2jq5A12 GLU 69 HB2 -0.07 0.13 0.12 -0.04 2.09 2.22 2jq5A12 GLU 69 HB3 -0.05 -0.05 -0.00 -0.04 1.99 1.85 2jq5A12 GLU 69 HG2 -0.02 -0.02 -0.01 -0.04 2.34 2.25 2jq5A12 GLU 69 HG3 -0.04 0.33 -0.14 -0.04 2.34 2.45 2jq5A12 GLU 70 H -0.21 0.33 -0.13 -0.55 8.60 8.04 2jq5A12 GLU 70 HA -0.17 0.12 0.51 -0.75 4.29 4.00 2jq5A12 GLU 70 HB2 -0.22 -0.18 0.18 -0.04 2.09 1.83 2jq5A12 GLU 70 HB3 -0.16 -0.01 0.13 -0.04 1.99 1.92 2jq5A12 GLU 70 HG2 -0.29 0.19 0.22 -0.04 2.34 2.42 2jq5A12 GLU 70 HG3 -0.63 0.11 -0.03 -0.04 2.34 1.75 2jq5A12 SER 71 H -0.47 0.20 -0.75 -0.55 8.46 6.90 2jq5A12 SER 71 HA -0.58 0.06 0.69 -0.75 4.49 3.91 2jq5A12 SER 71 HB2 -1.44 0.02 0.11 -0.04 3.95 2.59 2jq5A12 SER 71 HB3 -1.80 -0.09 -0.13 -0.04 3.93 1.87 2jq5A12 ASP 72 H -0.25 0.54 0.04 -0.55 8.40 8.18 2jq5A12 ASP 72 HA -0.10 0.12 0.60 -0.75 4.63 4.50 2jq5A12 ASP 72 HB2 -0.06 0.07 0.25 -0.04 2.71 2.94 2jq5A12 ASP 72 HB3 -0.01 -0.03 0.01 -0.04 2.70 2.63 2jq5A12 PHE 73 H 0.14 0.25 0.20 -0.55 8.34 8.37 2jq5A12 PHE 73 HA 0.28 0.00 0.51 -0.75 4.62 4.66 2jq5A12 PHE 73 HB2 -0.03 0.02 0.10 -0.04 3.15 3.19 2jq5A12 PHE 73 HB3 0.28 -0.04 -0.11 -0.04 3.06 3.14 2jq5A12 PHE 73 HD2 0.29 -0.01 -0.07 -0.04 7.28 7.46 2jq5A12 PHE 73 HE2 0.31 -0.04 -0.02 -0.04 7.38 7.60 2jq5A12 PHE 73 HZ 0.25 -0.06 -0.06 -0.04 7.32 7.40 2jq5A12 LEU 74 H 0.27 0.48 0.44 -0.55 8.37 9.01 2jq5A12 LEU 74 HA 0.16 0.19 0.89 -0.75 4.35 4.83 2jq5A12 LEU 74 HB2 0.09 -0.01 0.08 -0.04 1.64 1.75 2jq5A12 LEU 74 HB3 0.08 -0.03 -0.03 -0.04 1.64 1.61 2jq5A12 LEU 74 HG 0.07 0.03 -0.04 -0.04 1.64 1.66 2jq5A12 LEU 74 HD13 0.06 -0.05 -0.22 -0.04 0.93 0.68 2jq5A12 LEU 74 HD23 0.03 -0.01 -0.05 -0.04 0.89 0.82 2jq5A12 GLU 75 H 0.17 0.50 0.27 -0.55 8.60 9.00 2jq5A12 GLU 75 HA 0.08 0.19 0.89 -0.75 4.29 4.70 2jq5A12 GLU 75 HB2 0.04 0.03 -0.12 -0.04 2.09 2.00 2jq5A12 GLU 75 HB3 0.02 -0.06 0.11 -0.04 1.99 2.02 2jq5A12 GLU 75 HG2 -0.02 -0.03 -0.45 -0.04 2.34 1.80 2jq5A12 GLU 75 HG3 0.00 0.05 -0.07 -0.04 2.34 2.28 2jq5A12 LEU 76 H -0.11 0.23 0.09 -0.55 8.37 8.04 2jq5A12 LEU 76 HA -0.21 0.21 1.02 -0.75 4.35 4.62 2jq5A12 LEU 76 HB2 -1.77 0.07 -0.03 -0.04 1.64 -0.13 2jq5A12 LEU 76 HB3 -0.48 -0.03 0.04 -0.04 1.64 1.13 2jq5A12 LEU 76 HG -0.25 -0.06 -0.34 -0.04 1.64 0.95 2jq5A12 LEU 76 HD13 -0.35 0.03 -0.12 -0.04 0.93 0.44 2jq5A12 LEU 76 HD23 -0.39 -0.03 -0.07 -0.04 0.89 0.36 2jq5A12 ARG 77 H -0.01 0.68 0.20 -0.55 8.46 8.77 2jq5A12 ARG 77 HA -0.03 0.20 0.93 -0.75 4.34 4.67 2jq5A12 ARG 77 HB2 -0.03 0.02 -0.10 -0.04 1.90 1.75 2jq5A12 ARG 77 HB3 -0.01 -0.01 0.22 -0.04 1.80 1.95 2jq5A12 ARG 77 HG2 -0.03 -0.03 -0.26 -0.04 1.67 1.31 2jq5A12 ARG 77 HG3 -0.03 0.05 -0.06 -0.04 1.67 1.58 2jq5A12 ARG 77 HD2 -0.07 -0.03 -0.06 -0.04 3.22 3.01 2jq5A12 ARG 77 HD3 -0.05 0.02 -0.07 -0.04 3.22 3.07 2jq5A12 VAL 78 H -0.02 0.24 0.03 -0.55 8.24 7.94 2jq5A12 VAL 78 HA 0.13 0.02 0.75 -0.75 4.13 4.28 2jq5A12 VAL 78 HB -0.02 0.04 0.15 -0.04 2.12 2.24 2jq5A12 VAL 78 HG13 0.02 0.01 -0.20 -0.04 0.97 0.76 2jq5A12 VAL 78 HG23 -0.08 -0.01 -0.07 -0.04 0.95 0.75 2jq5A12 LEU 79 H 0.09 0.36 0.48 -0.55 8.37 8.76 2jq5A12 LEU 79 HA -0.01 0.06 0.45 -0.75 4.35 4.10 2jq5A12 LEU 79 HB2 0.05 0.02 0.04 -0.04 1.64 1.71 2jq5A12 LEU 79 HB3 -0.00 -0.03 -0.01 -0.04 1.64 1.56 2jq5A12 LEU 79 HG -0.04 0.02 -0.08 -0.04 1.64 1.50 2jq5A12 LEU 79 HD13 -0.24 -0.01 -0.11 -0.04 0.93 0.53 2jq5A12 LEU 79 HD23 -0.09 -0.01 -0.13 -0.04 0.89 0.62 2jq5A12 GLY 80 H 0.06 0.54 0.27 -0.55 8.43 8.76 2jq5A12 GLY 80 HA2 0.01 0.16 0.49 -0.51 4.01 4.16 2jq5A12 GLY 80 HA3 0.03 0.02 0.32 -0.51 4.01 3.86 2jq5A12 SER 81 H 0.00 0.27 0.10 -0.55 8.46 8.28 2jq5A12 SER 81 HA 0.01 0.15 0.90 -0.75 4.49 4.80 2jq5A12 SER 81 HB2 -0.05 0.04 0.10 -0.04 3.95 4.00 2jq5A12 SER 81 HB3 -0.09 -0.10 0.03 -0.04 3.93 3.73 2jq5A12 SER 82 H 0.01 0.78 0.34 -0.55 8.46 9.04 2jq5A12 SER 82 HA -0.00 0.18 1.02 -0.75 4.49 4.92 2jq5A12 SER 82 HB2 0.03 -0.02 0.17 -0.04 3.95 4.09 2jq5A12 SER 82 HB3 0.02 0.05 0.01 -0.04 3.93 3.98 2jq5A12 GLU 83 H -0.01 0.23 0.14 -0.55 8.60 8.42 2jq5A12 GLU 83 HA 0.05 0.05 0.96 -0.75 4.29 4.59 2jq5A12 GLU 83 HB2 -0.11 -0.08 0.06 -0.04 2.09 1.92 2jq5A12 GLU 83 HB3 0.01 0.03 0.20 -0.04 1.99 2.19 2jq5A12 GLU 83 HG2 0.19 0.04 -0.24 -0.04 2.34 2.28 2jq5A12 GLU 83 HG3 0.19 -0.04 -0.12 -0.04 2.34 2.33 2jq5A12 LYS 84 H 0.15 0.60 0.29 -0.55 8.42 8.91 2jq5A12 LYS 84 HA 0.07 0.13 0.91 -0.75 4.32 4.67 2jq5A12 LYS 84 HB2 0.09 0.01 0.25 -0.04 1.87 2.18 2jq5A12 LYS 84 HB3 0.06 -0.02 0.09 -0.04 1.79 1.88 2jq5A12 LYS 84 HG2 0.08 0.04 -0.08 -0.04 1.46 1.47 2jq5A12 LYS 84 HG3 0.06 -0.01 -0.03 -0.04 1.46 1.43 2jq5A12 LYS 84 HD2 0.05 0.07 -0.58 -0.04 1.69 1.19 2jq5A12 LYS 84 HD3 0.04 -0.03 -0.19 -0.04 1.68 1.46 2jq5A12 LYS 84 HE2 0.03 -0.01 -0.04 -0.04 2.99 2.94 2jq5A12 LYS 84 HE3 0.04 0.01 -0.01 -0.04 2.99 2.99 2jq5A12 GLY 85 H 0.09 0.24 -0.02 -0.55 8.43 8.20 2jq5A12 GLY 85 HA2 0.07 0.07 0.33 -0.51 4.01 3.97 2jq5A12 GLY 85 HA3 0.06 0.01 0.53 -0.51 4.01 4.10 2jq5A12 SER 86 H 0.03 0.17 0.27 -0.55 8.46 8.38 2jq5A12 SER 86 HA -0.11 0.15 0.62 -0.75 4.49 4.40 2jq5A12 SER 86 HB2 -0.06 0.01 0.13 -0.04 3.95 3.98 2jq5A12 SER 86 HB3 -0.18 0.08 0.23 -0.04 3.93 4.02 2jq5A12 ARG 87 H 0.12 0.43 -0.17 -0.55 8.46 8.28 2jq5A12 ARG 87 HA 0.17 0.21 1.09 -0.75 4.34 5.05 2jq5A12 ARG 87 HB2 0.05 -0.05 0.04 -0.04 1.90 1.90 2jq5A12 ARG 87 HB3 0.10 0.04 0.13 -0.04 1.80 2.04 2jq5A12 ARG 87 HG2 0.09 0.03 0.07 -0.04 1.67 1.82 2jq5A12 ARG 87 HG3 0.06 -0.02 -0.00 -0.04 1.67 1.66 2jq5A12 ARG 87 HD2 0.21 0.10 -0.15 -0.04 3.22 3.34 2jq5A12 ARG 87 HD3 0.10 -0.05 -0.08 -0.04 3.22 3.15 2jq5A12 GLY 88 H 0.63 0.67 0.34 -0.55 8.43 9.52 2jq5A12 GLY 88 HA2 0.19 0.13 1.16 -0.51 4.01 4.98 2jq5A12 GLY 88 HA3 0.10 -0.05 0.29 -0.51 4.01 3.84 2jq5A12 THR 89 H 0.08 0.78 0.38 -0.55 8.28 8.98 2jq5A12 THR 89 HA 0.22 0.26 1.07 -0.75 4.39 5.18 2jq5A12 THR 89 HB 0.08 -0.01 0.13 -0.04 4.32 4.48 2jq5A12 THR 89 HG23 0.08 0.00 -0.23 -0.04 1.22 1.03 2jq5A12 VAL 90 H 0.28 0.67 0.22 -0.55 8.24 8.86 2jq5A12 VAL 90 HA 0.10 0.14 1.01 -0.75 4.13 4.62 2jq5A12 VAL 90 HB -0.02 -0.12 -0.07 -0.04 2.12 1.87 2jq5A12 VAL 90 HG13 0.22 0.00 -0.04 -0.04 0.97 1.10 2jq5A12 VAL 90 HG23 0.13 0.05 -0.11 -0.04 0.95 0.97 2jq5A12 GLU 91 H 0.12 0.34 0.16 -0.55 8.60 8.67 2jq5A12 GLU 91 HA 0.04 0.14 1.07 -0.75 4.29 4.79 2jq5A12 GLU 91 HB2 0.06 -0.03 0.04 -0.04 2.09 2.12 2jq5A12 GLU 91 HB3 0.08 -0.08 0.16 -0.04 1.99 2.11 2jq5A12 GLU 91 HG2 0.21 0.05 -0.11 -0.04 2.34 2.45 2jq5A12 GLU 91 HG3 0.00 0.04 -0.02 -0.04 2.34 2.32 2jq5A12 PHE 92 H -0.28 0.62 0.45 -0.55 8.34 8.58 2jq5A12 PHE 92 HA 0.02 0.01 1.09 -0.75 4.62 4.98 2jq5A12 PHE 92 HB2 -0.00 -0.04 -0.09 -0.04 3.15 2.98 2jq5A12 PHE 92 HB3 0.02 -0.02 -0.22 -0.04 3.06 2.79 2jq5A12 PHE 92 HD2 0.10 0.02 -0.32 -0.04 7.28 7.03 2jq5A12 PHE 92 HE2 0.23 0.01 -0.05 -0.04 7.38 7.52 2jq5A12 PHE 92 HZ 0.17 0.01 -0.09 -0.04 7.32 7.37 2jq5A12 ILE 93 H 0.21 0.49 0.25 -0.55 8.25 8.66 2jq5A12 ILE 93 HA 0.07 0.30 1.03 -0.75 4.18 4.83 2jq5A12 ILE 93 HB -0.03 -0.03 0.16 -0.04 1.89 1.95 2jq5A12 ILE 93 HG12 -0.19 0.01 -0.04 -0.04 1.49 1.23 2jq5A12 ILE 93 HG13 -0.21 -0.06 -0.38 -0.04 1.21 0.51 2jq5A12 ILE 93 HG23 -0.04 -0.01 -0.34 -0.04 0.93 0.50 2jq5A12 ILE 93 HD13 -0.29 -0.00 -0.08 -0.04 0.88 0.46 2jq5A12 ALA 94 H 0.24 0.62 0.27 -0.55 8.40 8.99 2jq5A12 ALA 94 HA 0.20 0.15 0.98 -0.75 4.34 4.91 2jq5A12 ALA 94 HB3 0.63 -0.00 0.08 -0.04 1.41 2.07 2jq5A12 ARG 95 H 0.05 0.76 0.36 -0.55 8.46 9.07 2jq5A12 ARG 95 HA -0.38 0.29 1.10 -0.75 4.34 4.60 2jq5A12 ARG 95 HB2 -0.07 -0.03 0.01 -0.04 1.90 1.77 2jq5A12 ARG 95 HB3 -0.01 -0.02 0.25 -0.04 1.80 1.98 2jq5A12 ARG 95 HG2 -0.03 -0.06 -0.33 -0.04 1.67 1.22 2jq5A12 ARG 95 HG3 -0.09 0.06 -0.18 -0.04 1.67 1.42 2jq5A12 ARG 95 HD2 -0.00 -0.04 -0.05 -0.04 3.22 3.08 2jq5A12 ARG 95 HD3 -0.01 0.00 -0.10 -0.04 3.22 3.07 2jq5A12 PHE 96 H -0.65 0.81 0.37 -0.55 8.34 8.32 2jq5A12 PHE 96 HA -0.02 0.05 1.00 -0.75 4.62 4.90 2jq5A12 PHE 96 HB2 -0.44 0.05 -0.50 -0.04 3.15 2.22 2jq5A12 PHE 96 HB3 -0.32 -0.05 -0.37 -0.04 3.06 2.28 2jq5A12 PHE 96 HD2 0.04 -0.05 -0.20 -0.04 7.28 7.03 2jq5A12 PHE 96 HE2 0.26 -0.07 -0.06 -0.04 7.38 7.46 2jq5A12 PHE 96 HZ 0.31 -0.06 -0.08 -0.04 7.32 7.44 2jq5A12 ARG 97 H 0.05 0.64 0.25 -0.55 8.46 8.84 2jq5A12 ARG 97 HA 0.03 0.10 0.97 -0.75 4.34 4.69 2jq5A12 ARG 97 HB2 0.01 -0.08 0.07 -0.04 1.90 1.86 2jq5A12 ARG 97 HB3 -0.01 0.01 0.17 -0.04 1.80 1.94 2jq5A12 ARG 97 HG2 -0.00 0.07 -0.23 -0.04 1.67 1.47 2jq5A12 ARG 97 HG3 -0.00 -0.06 -0.05 -0.04 1.67 1.52 2jq5A12 ARG 97 HD2 -0.03 -0.04 -0.16 -0.04 3.22 2.95 2jq5A12 ARG 97 HD3 -0.03 0.08 -0.52 -0.04 3.22 2.71 2jq5A12 ARG 98 H 0.02 0.32 0.25 -0.55 8.46 8.50 2jq5A12 ARG 98 HA -0.22 0.36 0.80 -0.75 4.34 4.53 2jq5A12 ARG 98 HB2 -0.26 -0.01 -0.00 -0.04 1.90 1.59 2jq5A12 ARG 98 HB3 -0.12 -0.03 -0.07 -0.04 1.80 1.54 2jq5A12 ARG 98 HG2 0.04 0.09 0.12 -0.04 1.67 1.88 2jq5A12 ARG 98 HG3 -0.03 -0.04 -0.18 -0.04 1.67 1.37 2jq5A12 ARG 98 HD2 0.22 -0.02 -0.01 -0.04 3.22 3.37 2jq5A12 ARG 98 HD3 0.08 -0.03 -0.04 -0.04 3.22 3.18 2jq5A12 GLY 99 H -0.19 0.52 0.27 -0.55 8.43 8.48 2jq5A12 GLY 99 HA2 -0.10 0.01 0.44 -0.51 4.01 3.85 2jq5A12 GLY 99 HA3 -0.07 -0.08 0.41 -0.51 4.01 3.76 2jq5A12 GLY 100 H -0.04 0.10 0.25 -0.55 8.43 8.19 2jq5A12 GLY 100 HA2 -0.03 0.14 0.44 -0.51 4.01 4.06 2jq5A12 GLY 100 HA3 -0.03 -0.03 0.39 -0.51 4.01 3.84 2jq5A12 GLY 101 H -0.02 0.41 0.04 -0.55 8.43 8.31 2jq5A12 GLY 101 HA2 -0.01 0.09 0.56 -0.51 4.01 4.14 2jq5A12 GLY 101 HA3 -0.01 -0.00 0.45 -0.51 4.01 3.94 2jq5A12 PRO 102 HA 0.00 0.07 0.37 -0.51 4.44 4.37 2jq5A12 PRO 102 HB2 0.01 0.11 -0.01 -0.04 2.28 2.35 2jq5A12 PRO 102 HB3 0.00 0.01 0.10 -0.04 2.02 2.09 2jq5A12 PRO 102 HG2 0.02 0.02 -0.02 -0.04 2.03 2.00 2jq5A12 PRO 102 HG3 0.01 0.03 0.05 -0.04 2.03 2.08 2jq5A12 PRO 102 HD2 -0.00 0.10 0.19 -0.04 3.68 3.92 2jq5A12 PRO 102 HD3 0.00 0.12 0.20 -0.04 3.65 3.93 2jq5A12 GLU 103 H 0.00 0.11 0.17 -0.55 8.60 8.33 2jq5A12 GLU 103 HA 0.01 0.19 0.89 -0.75 4.29 4.63 2jq5A12 GLU 103 HB2 -0.01 -0.04 0.13 -0.04 2.09 2.12 2jq5A12 GLU 103 HB3 -0.03 0.01 -0.12 -0.04 1.99 1.82 2jq5A12 GLU 103 HG2 0.01 0.02 -0.11 -0.04 2.34 2.22 2jq5A12 GLU 103 HG3 0.00 -0.00 -0.01 -0.04 2.34 2.29 2jq5A12 GLN 104 H 0.03 0.72 0.42 -0.55 8.47 9.09 2jq5A12 GLN 104 HA -0.02 0.13 0.89 -0.75 4.36 4.61 2jq5A12 GLN 104 HB2 0.12 0.01 0.02 -0.04 2.15 2.26 2jq5A12 GLN 104 HB3 0.31 0.03 0.10 -0.04 2.02 2.42 2jq5A12 GLN 104 HG2 0.10 -0.00 -0.21 -0.04 2.40 2.24 2jq5A12 GLN 104 HG3 0.10 -0.00 0.03 -0.04 2.39 2.48 2jq5A12 GLN 104 HE21 0.12 0.01 -0.03 -0.04 6.97 7.03 2jq5A12 GLN 104 HE22 0.16 -0.01 -0.04 -0.04 7.69 7.76 2jq5A12 SER 105 H -0.06 0.19 0.12 -0.55 8.46 8.17 2jq5A12 SER 105 HA -0.32 0.30 1.03 -0.75 4.49 4.75 2jq5A12 SER 105 HB2 -0.07 0.00 -0.13 -0.04 3.95 3.71 2jq5A12 SER 105 HB3 -0.10 0.01 -0.13 -0.04 3.93 3.67 2jq5A12 HIS 106 H -0.14 0.75 0.23 -0.55 8.41 8.69 2jq5A12 HIS 106 HA 0.09 0.12 0.82 -0.75 4.63 4.91 2jq5A12 HIS 106 HB2 0.45 0.03 0.03 -0.04 3.26 3.73 2jq5A12 HIS 106 HB3 0.34 -0.02 0.18 -0.04 3.20 3.65 2jq5A12 HIS 106 HD2 0.14 0.03 -0.01 -0.04 6.97 7.09 2jq5A12 HIS 106 HE1 0.00 0.01 -0.16 -0.04 7.75 7.55 2jq5A12 HIS 107 H -0.20 0.22 0.15 -0.55 8.41 8.04 2jq5A12 HIS 107 HA -0.19 0.25 1.17 -0.75 4.63 5.10 2jq5A12 HIS 107 HB2 -0.09 -0.02 -0.02 -0.04 3.26 3.09 2jq5A12 HIS 107 HB3 -0.13 0.02 0.22 -0.04 3.20 3.26 2jq5A12 HIS 107 HD2 -0.16 0.41 0.04 -0.04 6.97 7.22 2jq5A12 HIS 107 HE1 -0.05 -0.06 -0.10 -0.04 7.75 7.50 2jq5A12 GLU 108 H -0.35 0.33 0.23 -0.55 8.60 8.27 2jq5A12 GLU 108 HA -0.36 -0.12 1.14 -0.75 4.29 4.20 2jq5A12 GLU 108 HB2 -0.12 0.10 -0.34 -0.04 2.09 1.69 2jq5A12 GLU 108 HB3 -0.22 -0.02 -0.25 -0.04 1.99 1.46 2jq5A12 GLU 108 HG2 -0.85 -0.04 -0.23 -0.04 2.34 1.18 2jq5A12 GLU 108 HG3 -0.01 0.00 -0.20 -0.04 2.34 2.09 2jq5A12 ARG 109 H -0.17 0.76 0.24 -0.55 8.46 8.74 2jq5A12 ARG 109 HA -0.09 0.13 0.96 -0.75 4.34 4.59 2jq5A12 ARG 109 HB2 -0.09 0.01 -0.02 -0.04 1.90 1.76 2jq5A12 ARG 109 HB3 -0.07 0.02 0.16 -0.04 1.80 1.86 2jq5A12 ARG 109 HG2 0.02 -0.02 -0.21 -0.04 1.67 1.42 2jq5A12 ARG 109 HG3 0.05 -0.02 -0.24 -0.04 1.67 1.42 2jq5A12 ARG 109 HD2 0.02 -0.01 -0.11 -0.04 3.22 3.08 2jq5A12 ARG 109 HD3 0.01 -0.00 -0.07 -0.04 3.22 3.12 2jq5A12 SER 110 H 0.18 0.44 0.19 -0.55 8.46 8.72 2jq5A12 SER 110 HA 0.10 0.13 0.92 -0.75 4.49 4.89 2jq5A12 SER 110 HB2 0.73 0.00 0.13 -0.04 3.95 4.77 2jq5A12 SER 110 HB3 0.28 0.07 0.02 -0.04 3.93 4.26 2jq5A12 GLN 111 H -0.08 0.55 0.46 -0.55 8.47 8.86 2jq5A12 GLN 111 HA 0.20 0.23 1.13 -0.75 4.36 5.17 2jq5A12 GLN 111 HB2 -0.07 -0.07 0.20 -0.04 2.15 2.18 2jq5A12 GLN 111 HB3 0.05 0.04 0.06 -0.04 2.02 2.13 2jq5A12 GLN 111 HG2 0.02 0.00 -0.01 -0.04 2.40 2.37 2jq5A12 GLN 111 HG3 0.07 0.01 -0.04 -0.04 2.39 2.39 2jq5A12 GLN 111 HE21 0.03 -0.04 -0.15 -0.04 6.97 6.77 2jq5A12 GLN 111 HE22 0.01 0.17 -0.06 -0.04 7.69 7.76 2jq5A12 PHE 112 H 0.43 0.84 0.46 -0.55 8.34 9.52 2jq5A12 PHE 112 HA 0.16 0.11 1.15 -0.75 4.62 5.29 2jq5A12 PHE 112 HB2 0.36 -0.08 0.06 -0.04 3.15 3.45 2jq5A12 PHE 112 HB3 0.54 0.03 -0.12 -0.04 3.06 3.48 2jq5A12 PHE 112 HD2 0.21 0.05 -0.38 -0.04 7.28 7.12 2jq5A12 PHE 112 HE2 0.25 0.06 -0.14 -0.04 7.38 7.52 2jq5A12 PHE 112 HZ 0.21 0.01 -0.11 -0.04 7.32 7.38 2jq5A12 ARG 113 H 0.22 0.64 0.37 -0.55 8.46 9.13 2jq5A12 ARG 113 HA 0.02 0.16 1.02 -0.75 4.34 4.79 2jq5A12 ARG 113 HB2 -0.00 -0.02 0.04 -0.04 1.90 1.88 2jq5A12 ARG 113 HB3 0.04 -0.01 0.14 -0.04 1.80 1.92 2jq5A12 ARG 113 HG2 -0.05 0.00 -0.39 -0.04 1.67 1.19 2jq5A12 ARG 113 HG3 -0.07 0.05 -0.01 -0.04 1.67 1.60 2jq5A12 ARG 113 HD2 -0.05 -0.05 -0.03 -0.04 3.22 3.04 2jq5A12 ARG 113 HD3 -0.06 0.02 -0.06 -0.04 3.22 3.09 2jq5A12 LYS 114 H -0.45 0.56 0.31 -0.55 8.42 8.29 2jq5A12 LYS 114 HA -0.82 0.25 0.81 -0.75 4.32 3.80 2jq5A12 LYS 114 HB2 -2.31 -0.03 -0.00 -0.04 1.87 -0.51 2jq5A12 LYS 114 HB3 -0.65 -0.04 0.26 -0.04 1.79 1.32 2jq5A12 LYS 114 HG2 -0.48 -0.13 -0.31 -0.04 1.46 0.50 2jq5A12 LYS 114 HG3 -1.32 0.02 -0.40 -0.04 1.46 -0.28 2jq5A12 LYS 114 HD2 -0.33 0.01 -0.13 -0.04 1.69 1.20 2jq5A12 LYS 114 HD3 -0.24 -0.05 -0.07 -0.04 1.68 1.28 2jq5A12 LYS 114 HE2 -0.10 -0.06 -0.09 -0.04 2.99 2.70 2jq5A12 LYS 114 HE3 0.10 0.00 -0.15 -0.04 2.99 2.90 2jq5A12 ALA 115 H -0.07 0.81 0.29 -0.55 8.40 8.89 2jq5A12 ALA 115 HA -0.07 0.11 0.94 -0.75 4.34 4.56 2jq5A12 ALA 115 HB3 0.03 0.02 -0.02 -0.04 1.41 1.39 2jq5A12 ARG 116 H -0.03 0.19 0.14 -0.55 8.46 8.21 2jq5A12 ARG 116 HA -0.01 0.05 0.33 -0.75 4.34 3.96 2jq5A12 ARG 116 HB2 0.10 0.21 0.06 -0.04 1.90 2.23 2jq5A12 ARG 116 HB3 0.03 0.03 0.21 -0.04 1.80 2.04 2jq5A12 ARG 116 HG2 0.01 -0.10 -0.22 -0.04 1.67 1.32 2jq5A12 ARG 116 HG3 0.02 0.06 -0.04 -0.04 1.67 1.67 2jq5A12 ARG 116 HD2 0.00 0.03 0.05 -0.04 3.22 3.27 2jq5A12 ARG 116 HD3 -0.01 -0.04 0.08 -0.04 3.22 3.20 2jq5A12 GLY 117 H -0.08 0.04 -0.55 -0.55 8.43 7.29 2jq5A12 GLY 117 HA2 -0.09 -0.01 0.19 -0.51 4.01 3.59 2jq5A12 GLY 117 HA3 -0.03 0.17 0.57 -0.51 4.01 4.21 2jq5A12 ARG 118 H -0.04 0.40 -0.59 -0.55 8.46 7.68 2jq5A12 ARG 118 HA -0.06 -0.02 0.71 -0.75 4.34 4.23 2jq5A12 ARG 118 HB2 -0.12 0.14 0.05 -0.04 1.90 1.92 2jq5A12 ARG 118 HB3 -0.52 0.05 -0.01 -0.04 1.80 1.28 2jq5A12 ARG 118 HG2 -0.02 0.07 -0.04 -0.04 1.67 1.64 2jq5A12 ARG 118 HG3 -0.03 -0.09 -0.05 -0.04 1.67 1.45 2jq5A12 ARG 118 HD2 0.00 -0.08 -0.24 -0.04 3.22 2.86 2jq5A12 ARG 118 HD3 0.07 0.02 -0.02 -0.04 3.22 3.24 2jq5A12 TRP 119 H 0.04 0.06 0.15 -0.55 7.97 7.68 2jq5A12 TRP 119 HA -0.02 0.23 0.84 -0.75 4.62 4.91 2jq5A12 TRP 119 HB2 -0.10 -0.07 0.06 -0.04 3.23 3.07 2jq5A12 TRP 119 HB3 -0.00 0.02 -0.17 -0.04 3.23 3.03 2jq5A12 TRP 119 HD1 -0.06 -0.15 -0.11 -0.04 7.22 6.86 2jq5A12 TRP 119 HE1 -0.02 0.12 -0.45 -0.04 10.20 9.80 2jq5A12 TRP 119 HE3 0.16 -0.01 -0.37 -0.04 7.59 7.32 2jq5A12 TRP 119 HZ2 0.00 0.13 -0.21 -0.04 7.44 7.32 2jq5A12 TRP 119 HZ3 0.11 -0.00 -0.02 -0.04 7.13 7.18 2jq5A12 TRP 119 HH2 0.03 0.02 -0.67 -0.04 7.19 6.53 2jq5A12 TYR 120 H 0.30 0.57 0.25 -0.55 8.29 8.86 2jq5A12 TYR 120 HA 0.21 0.48 0.83 -0.75 4.56 5.33 2jq5A12 TYR 120 HB2 0.02 -0.08 0.00 -0.04 3.06 2.96 2jq5A12 TYR 120 HB3 0.02 -0.02 -0.65 -0.04 2.98 2.28 2jq5A12 TYR 120 HD2 -0.02 0.03 -0.24 -0.04 7.15 6.88 2jq5A12 TYR 120 HE2 -0.03 0.20 0.01 -0.04 6.85 7.00 2jq5A12 PHE 121 H 0.37 0.74 0.37 -0.55 8.34 9.28 2jq5A12 PHE 121 HA -0.63 0.03 0.62 -0.75 4.62 3.88 2jq5A12 PHE 121 HB2 -0.03 0.04 0.05 -0.04 3.15 3.17 2jq5A12 PHE 121 HB3 -0.02 0.03 0.20 -0.04 3.06 3.23 2jq5A12 PHE 121 HD2 -0.32 -0.02 -0.12 -0.04 7.28 6.77 2jq5A12 PHE 121 HE2 0.11 -0.00 -0.25 -0.04 7.38 7.20 2jq5A12 PHE 121 HZ 0.04 -0.05 -0.16 -0.04 7.32 7.11 2jq5A12 SER 122 H -0.61 0.51 0.53 -0.55 8.46 8.35 2jq5A12 SER 122 HA -0.29 0.04 0.76 -0.75 4.49 4.25 2jq5A12 SER 122 HB2 -0.23 0.08 0.11 -0.04 3.95 3.87 2jq5A12 SER 122 HB3 -0.17 -0.02 0.03 -0.04 3.93 3.73 2jq5A12 GLU 123 H -0.70 0.46 0.35 -0.55 8.60 8.16 2jq5A12 GLU 123 HA -0.45 0.17 0.67 -0.75 4.29 3.93 2jq5A12 GLU 123 HB2 -0.11 -0.01 0.04 -0.04 2.09 1.97 2jq5A12 GLU 123 HB3 -0.17 0.13 -0.15 -0.04 1.99 1.76 2jq5A12 GLU 123 HG2 -0.18 -0.05 0.02 -0.04 2.34 2.10 2jq5A12 GLU 123 HG3 -0.11 -0.05 -0.00 -0.04 2.34 2.13 2jq5A12 GLY 124 H 0.08 0.23 0.01 -0.55 8.43 8.21 2jq5A12 GLY 124 HA2 0.14 0.13 0.83 -0.51 4.01 4.60 2jq5A12 GLY 124 HA3 0.39 0.05 0.27 -0.51 4.01 4.21 2jq5A12 GLU 125 H 0.01 0.28 0.03 -0.55 8.60 8.37 2jq5A12 GLU 125 HA 0.01 0.13 0.71 -0.75 4.29 4.38 2jq5A12 GLU 125 HB2 -0.03 0.09 -0.01 -0.04 2.09 2.11 2jq5A12 GLU 125 HB3 -0.02 -0.02 0.04 -0.04 1.99 1.95 2jq5A12 GLU 125 HG2 -0.03 0.06 0.13 -0.04 2.34 2.46 2jq5A12 GLU 125 HG3 -0.06 -0.06 -0.07 -0.04 2.34 2.12 2jq5A12 ALA 126 H -0.01 0.16 0.15 -0.55 8.40 8.15 2jq5A12 ALA 126 HA -0.23 0.02 0.71 -0.75 4.34 4.09 2jq5A12 ALA 126 HB3 -0.05 0.02 0.10 -0.04 1.41 1.44 2jq5A12 VAL 127 H -0.36 0.17 0.39 -0.55 8.24 7.90 2jq5A12 VAL 127 HA -0.15 0.07 0.61 -0.75 4.13 3.90 2jq5A12 VAL 127 HB -0.19 -0.01 0.01 -0.04 2.12 1.89 2jq5A12 VAL 127 HG13 -0.74 -0.03 -0.18 -0.04 0.97 -0.02 2jq5A12 VAL 127 HG23 -0.13 -0.01 -0.12 -0.04 0.95 0.65 2jq5A12 ASP 128 H -0.10 0.18 0.07 -0.55 8.40 8.00 2jq5A12 ASP 128 HA -0.07 0.27 0.71 -0.75 4.63 4.79 2jq5A12 ASP 128 HB2 -0.05 0.06 -0.08 -0.04 2.71 2.60 2jq5A12 ASP 128 HB3 -0.04 -0.01 0.08 -0.04 2.70 2.69