============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 19 1.000 27.831 -12.768 -15.606 -99.200 -91.000 PHE 27 1.000 13.051 -18.707 -14.289 -99.200 -91.000 HIS 29 0.900 7.680 -25.677 -15.901 -99.200 -91.000 TYR 31 0.840 2.357 -26.530 -15.595 -99.200 -91.000 TRP 44 1.040 -1.770 -0.231 -1.620 -99.200 -91.000 TRP6 44 1.020 0.279 -1.268 -1.131 -99.200 -91.000 TYR 53 0.840 4.703 4.129 -6.425 -99.200 -91.000 PHE 57 1.000 12.794 -3.050 -7.663 -99.200 -91.000 TYR 58 0.840 12.550 -4.010 -12.370 -99.200 -91.000 TRP 90 1.040 13.753 0.957 6.144 -99.200 -91.000 TRP6 90 1.020 14.374 0.709 3.883 -99.200 -91.000 PHE 106 1.000 11.249 2.772 -5.691 -99.200 -91.000 HIS 111 0.900 0.355 4.763 -2.898 -99.200 -91.000 HIS 120 0.900 -2.616 10.705 5.226 -99.200 -91.000 HIS 129 0.900 -6.666 0.991 3.079 -99.200 -91.000 HIS 138 0.900 -2.636 -19.310 7.113 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jq6A5 GLY 1 HA2 -0.00 -0.06 0.21 -0.51 4.01 3.65 2jq6A5 GLY 1 HA3 -0.00 -0.01 0.12 -0.51 4.01 3.61 2jq6A5 PRO 2 HA -0.00 0.11 0.47 -0.51 4.44 4.51 2jq6A5 PRO 2 HB2 -0.00 -0.01 0.01 -0.04 2.28 2.24 2jq6A5 PRO 2 HB3 -0.00 0.03 0.08 -0.04 2.02 2.09 2jq6A5 PRO 2 HG2 -0.00 0.01 0.08 -0.04 2.03 2.08 2jq6A5 PRO 2 HG3 -0.00 0.06 0.06 -0.04 2.03 2.11 2jq6A5 PRO 2 HD2 -0.00 0.01 0.20 -0.04 3.68 3.84 2jq6A5 PRO 2 HD3 -0.00 0.15 0.18 -0.04 3.65 3.94 2jq6A5 LEU 3 H -0.00 0.10 -0.03 -0.55 8.37 7.89 2jq6A5 LEU 3 HA -0.00 0.04 0.46 -0.75 4.35 4.09 2jq6A5 LEU 3 HB2 -0.00 -0.01 0.09 -0.04 1.64 1.68 2jq6A5 LEU 3 HB3 -0.00 0.02 0.07 -0.04 1.64 1.69 2jq6A5 LEU 3 HG -0.00 0.04 -0.15 -0.04 1.64 1.48 2jq6A5 LEU 3 HD13 -0.00 -0.01 0.04 -0.04 0.93 0.91 2jq6A5 LEU 3 HD23 -0.00 0.00 -0.02 -0.04 0.89 0.83 2jq6A5 GLY 4 H -0.00 0.14 0.17 -0.55 8.43 8.19 2jq6A5 GLY 4 HA2 -0.00 -0.03 0.30 -0.51 4.01 3.77 2jq6A5 GLY 4 HA3 -0.00 0.18 0.68 -0.51 4.01 4.35 2jq6A5 SER 5 H -0.00 0.26 -0.20 -0.55 8.46 7.97 2jq6A5 SER 5 HA -0.00 0.10 0.80 -0.75 4.49 4.63 2jq6A5 SER 5 HB2 -0.00 0.15 -0.04 -0.04 3.95 4.02 2jq6A5 SER 5 HB3 -0.00 0.10 0.11 -0.04 3.93 4.09 2jq6A5 GLU 6 H -0.00 0.16 0.13 -0.55 8.60 8.34 2jq6A5 GLU 6 HA -0.00 0.06 0.68 -0.75 4.29 4.27 2jq6A5 GLU 6 HB2 -0.00 -0.01 0.13 -0.04 2.09 2.17 2jq6A5 GLU 6 HB3 -0.00 0.03 -0.06 -0.04 1.99 1.91 2jq6A5 GLU 6 HG2 -0.00 0.03 -0.03 -0.04 2.34 2.30 2jq6A5 GLU 6 HG3 -0.00 -0.00 0.01 -0.04 2.34 2.30 2jq6A5 SER 7 H -0.00 0.15 0.13 -0.55 8.46 8.18 2jq6A5 SER 7 HA -0.01 0.08 0.58 -0.75 4.49 4.39 2jq6A5 SER 7 HB2 -0.01 -0.04 0.15 -0.04 3.95 4.01 2jq6A5 SER 7 HB3 -0.01 0.05 0.01 -0.04 3.93 3.94 2jq6A5 LEU 8 H -0.01 0.18 0.18 -0.55 8.37 8.18 2jq6A5 LEU 8 HA -0.01 0.02 0.40 -0.75 4.35 4.01 2jq6A5 LEU 8 HB2 -0.01 -0.02 0.11 -0.04 1.64 1.68 2jq6A5 LEU 8 HB3 -0.01 0.02 -0.08 -0.04 1.64 1.53 2jq6A5 LEU 8 HG -0.00 -0.01 0.01 -0.04 1.64 1.59 2jq6A5 LEU 8 HD13 -0.00 -0.00 -0.06 -0.04 0.93 0.82 2jq6A5 LEU 8 HD23 -0.00 0.04 0.08 -0.04 0.89 0.97 2jq6A5 MET 9 H -0.01 0.15 0.13 -0.55 8.47 8.19 2jq6A5 MET 9 HA -0.01 0.23 0.90 -0.75 4.52 4.88 2jq6A5 MET 9 HB2 -0.01 -0.03 0.02 -0.04 2.15 2.09 2jq6A5 MET 9 HB3 -0.01 -0.01 -0.07 -0.04 2.03 1.90 2jq6A5 MET 9 HG2 -0.01 0.02 -0.10 -0.04 2.63 2.50 2jq6A5 MET 9 HG3 -0.01 0.15 -0.10 -0.04 2.56 2.56 2jq6A5 MET 9 HE3 -0.01 0.00 -0.01 -0.04 2.10 2.04 2jq6A5 PRO 10 HA -0.01 0.08 0.35 -0.51 4.44 4.35 2jq6A5 PRO 10 HB2 -0.01 0.04 -0.05 -0.04 2.28 2.22 2jq6A5 PRO 10 HB3 -0.01 0.04 0.08 -0.04 2.02 2.09 2jq6A5 PRO 10 HG2 -0.00 0.00 0.09 -0.04 2.03 2.08 2jq6A5 PRO 10 HG3 -0.01 0.05 0.09 -0.04 2.03 2.11 2jq6A5 PRO 10 HD2 -0.01 0.11 0.25 -0.04 3.68 3.99 2jq6A5 PRO 10 HD3 -0.01 0.23 0.12 -0.04 3.65 3.95 2jq6A5 SER 11 H -0.01 0.13 -0.28 -0.55 8.46 7.75 2jq6A5 SER 11 HA -0.01 0.20 0.92 -0.75 4.49 4.84 2jq6A5 SER 11 HB2 -0.02 -0.00 0.08 -0.04 3.95 3.97 2jq6A5 SER 11 HB3 -0.01 0.04 0.01 -0.04 3.93 3.93 2jq6A5 GLN 12 H -0.01 0.30 -0.16 -0.55 8.47 8.06 2jq6A5 GLN 12 HA -0.01 0.18 0.80 -0.75 4.36 4.57 2jq6A5 GLN 12 HB2 -0.01 -0.04 0.16 -0.04 2.15 2.23 2jq6A5 GLN 12 HB3 -0.01 0.08 0.03 -0.04 2.02 2.08 2jq6A5 GLN 12 HG2 -0.01 0.09 0.03 -0.04 2.40 2.47 2jq6A5 GLN 12 HG3 -0.01 -0.03 0.10 -0.04 2.39 2.41 2jq6A5 GLN 12 HE21 -0.01 0.04 0.02 -0.04 6.97 6.98 2jq6A5 GLN 12 HE22 -0.01 -0.03 0.01 -0.04 7.69 7.63 2jq6A5 VAL 13 H -0.02 0.32 -0.47 -0.55 8.24 7.53 2jq6A5 VAL 13 HA -0.01 0.18 0.92 -0.75 4.13 4.47 2jq6A5 VAL 13 HB -0.02 -0.00 0.07 -0.04 2.12 2.13 2jq6A5 VAL 13 HG13 -0.01 -0.00 -0.18 -0.04 0.97 0.74 2jq6A5 VAL 13 HG23 -0.01 -0.00 -0.17 -0.04 0.95 0.73 2jq6A5 VAL 14 H -0.01 0.23 0.01 -0.55 8.24 7.92 2jq6A5 VAL 14 HA -0.01 0.13 0.68 -0.75 4.13 4.18 2jq6A5 VAL 14 HB -0.00 -0.01 -0.01 -0.04 2.12 2.06 2jq6A5 VAL 14 HG13 -0.01 0.01 -0.08 -0.04 0.97 0.86 2jq6A5 VAL 14 HG23 -0.01 0.01 0.12 -0.04 0.95 1.03 2jq6A5 LYS 15 H -0.01 0.29 0.11 -0.55 8.42 8.26 2jq6A5 LYS 15 HA -0.01 0.15 0.70 -0.75 4.32 4.40 2jq6A5 LYS 15 HB2 -0.01 0.03 0.24 -0.04 1.87 2.09 2jq6A5 LYS 15 HB3 -0.01 -0.00 0.10 -0.04 1.79 1.84 2jq6A5 LYS 15 HG2 -0.02 0.01 -0.07 -0.04 1.46 1.33 2jq6A5 LYS 15 HG3 -0.02 0.06 -0.09 -0.04 1.46 1.37 2jq6A5 LYS 15 HD2 -0.02 0.01 0.04 -0.04 1.69 1.68 2jq6A5 LYS 15 HD3 -0.02 0.00 -0.02 -0.04 1.68 1.60 2jq6A5 LYS 15 HE2 -0.01 0.02 -0.03 -0.04 2.99 2.92 2jq6A5 LYS 15 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.90 2jq6A5 GLY 16 H 0.00 0.38 0.01 -0.55 8.43 8.28 2jq6A5 GLY 16 HA2 0.01 0.03 0.44 -0.51 4.01 3.99 2jq6A5 GLY 16 HA3 0.01 0.07 0.31 -0.51 4.01 3.89 2jq6A5 GLY 17 H 0.04 0.22 0.22 -0.55 8.43 8.36 2jq6A5 GLY 17 HA2 0.09 0.00 0.30 -0.51 4.01 3.89 2jq6A5 GLY 17 HA3 0.06 0.12 0.47 -0.51 4.01 4.16 2jq6A5 ALA 18 H 0.04 0.25 -0.65 -0.55 8.40 7.49 2jq6A5 ALA 18 HA -0.08 0.15 0.67 -0.75 4.34 4.33 2jq6A5 ALA 18 HB3 -0.04 0.01 -0.06 -0.04 1.41 1.27 2jq6A5 PHE 19 H -0.13 0.27 0.08 -0.55 8.34 8.02 2jq6A5 PHE 19 HA 0.01 0.10 0.74 -0.75 4.62 4.72 2jq6A5 PHE 19 HB2 0.01 0.03 -0.03 -0.04 3.15 3.12 2jq6A5 PHE 19 HB3 0.01 -0.00 0.00 -0.04 3.06 3.03 2jq6A5 PHE 19 HD2 0.01 0.06 -0.01 -0.04 7.28 7.30 2jq6A5 PHE 19 HE2 0.01 0.01 0.04 -0.04 7.38 7.40 2jq6A5 PHE 19 HZ 0.01 -0.01 0.03 -0.04 7.32 7.32 2jq6A5 ASP 20 H 0.08 0.21 0.19 -0.55 8.40 8.32 2jq6A5 ASP 20 HA -0.03 0.17 0.89 -0.75 4.63 4.91 2jq6A5 ASP 20 HB2 0.04 -0.01 -0.01 -0.04 2.71 2.69 2jq6A5 ASP 20 HB3 -0.00 0.04 -0.04 -0.04 2.70 2.66 2jq6A5 GLY 21 H 0.05 0.19 0.05 -0.55 8.43 8.17 2jq6A5 GLY 21 HA2 0.09 0.21 0.93 -0.51 4.01 4.74 2jq6A5 GLY 21 HA3 0.09 0.02 0.37 -0.51 4.01 3.97 2jq6A5 THR 22 H 0.10 0.36 -0.09 -0.55 8.28 8.10 2jq6A5 THR 22 HA 0.07 0.09 0.68 -0.75 4.39 4.48 2jq6A5 THR 22 HB 0.16 0.01 -0.09 -0.04 4.32 4.35 2jq6A5 THR 22 HG23 0.04 0.06 -0.04 -0.04 1.22 1.23 2jq6A5 MET 23 H 0.06 0.11 0.10 -0.55 8.47 8.19 2jq6A5 MET 23 HA 0.08 0.02 0.43 -0.75 4.52 4.29 2jq6A5 MET 23 HB2 0.04 -0.01 0.11 -0.04 2.15 2.26 2jq6A5 MET 23 HB3 0.02 -0.01 0.09 -0.04 2.03 2.09 2jq6A5 MET 23 HG2 0.03 -0.02 -0.01 -0.04 2.63 2.59 2jq6A5 MET 23 HG3 0.04 0.18 -0.22 -0.04 2.56 2.53 2jq6A5 MET 23 HE3 0.04 0.06 0.05 -0.04 2.10 2.22 2jq6A5 ASN 24 H 0.11 0.09 0.23 -0.55 8.53 8.41 2jq6A5 ASN 24 HA 0.51 0.11 0.72 -0.75 4.76 5.35 2jq6A5 ASN 24 HB2 0.12 -0.00 0.11 -0.04 2.88 3.06 2jq6A5 ASN 24 HB3 0.16 -0.01 0.10 -0.04 2.79 3.00 2jq6A5 ASN 24 HD21 -0.01 -0.03 0.04 -0.04 7.03 6.99 2jq6A5 ASN 24 HD22 0.02 0.02 0.02 -0.04 7.74 7.77 2jq6A5 GLY 25 H 0.47 0.08 0.15 -0.55 8.43 8.58 2jq6A5 GLY 25 HA2 0.14 0.04 0.38 -0.51 4.01 4.06 2jq6A5 GLY 25 HA3 0.08 0.25 0.91 -0.51 4.01 4.74 2jq6A5 PRO 26 HA -0.09 0.12 0.49 -0.51 4.44 4.45 2jq6A5 PRO 26 HB2 -0.39 0.00 -0.04 -0.04 2.28 1.81 2jq6A5 PRO 26 HB3 -0.15 0.02 0.08 -0.04 2.02 1.93 2jq6A5 PRO 26 HG2 -0.21 0.06 -0.04 -0.04 2.03 1.81 2jq6A5 PRO 26 HG3 -0.09 0.03 -0.08 -0.04 2.03 1.84 2jq6A5 PRO 26 HD2 -0.30 0.12 0.02 -0.04 3.68 3.48 2jq6A5 PRO 26 HD3 -0.02 0.19 -0.70 -0.04 3.65 3.08 2jq6A5 PHE 27 H 0.02 -0.10 -0.60 -0.55 8.34 7.11 2jq6A5 PHE 27 HA -0.07 0.06 0.63 -0.75 4.62 4.48 2jq6A5 PHE 27 HB2 -0.07 -0.04 0.09 -0.04 3.15 3.09 2jq6A5 PHE 27 HB3 -0.08 0.08 0.03 -0.04 3.06 3.05 2jq6A5 PHE 27 HD2 -0.01 -0.17 0.07 -0.04 7.28 7.12 2jq6A5 PHE 27 HE2 0.00 0.03 -0.01 -0.04 7.38 7.36 2jq6A5 PHE 27 HZ 0.01 0.01 -0.08 -0.04 7.32 7.21 2jq6A5 GLY 28 H -0.02 0.07 0.17 -0.55 8.43 8.11 2jq6A5 GLY 28 HA2 -0.16 0.13 0.44 -0.51 4.01 3.92 2jq6A5 GLY 28 HA3 -0.08 0.02 0.32 -0.51 4.01 3.77 2jq6A5 HIS 29 H -0.23 0.19 0.19 -0.55 8.41 8.02 2jq6A5 HIS 29 HA -0.18 0.18 0.79 -0.75 4.63 4.66 2jq6A5 HIS 29 HB2 -1.09 -0.01 -0.06 -0.04 3.26 2.06 2jq6A5 HIS 29 HB3 -0.38 -0.02 0.04 -0.04 3.20 2.80 2jq6A5 HIS 29 HD2 -0.04 -0.00 -0.02 -0.04 6.97 6.86 2jq6A5 HIS 29 HE1 0.10 -0.02 -0.03 -0.04 7.75 7.77 2jq6A5 GLY 30 H -0.14 0.15 0.09 -0.55 8.43 7.99 2jq6A5 GLY 30 HA2 -0.11 0.10 0.57 -0.51 4.01 4.07 2jq6A5 GLY 30 HA3 -0.08 0.02 0.37 -0.51 4.01 3.81 2jq6A5 TYR 31 H -0.06 0.27 0.26 -0.55 8.29 8.21 2jq6A5 TYR 31 HA 0.03 0.15 0.87 -0.75 4.56 4.85 2jq6A5 TYR 31 HB2 0.03 0.07 0.02 -0.04 3.06 3.14 2jq6A5 TYR 31 HB3 0.03 -0.04 0.13 -0.04 2.98 3.05 2jq6A5 TYR 31 HD2 0.04 0.03 -0.04 -0.04 7.15 7.15 2jq6A5 TYR 31 HE2 0.06 0.00 -0.03 -0.04 6.85 6.84 2jq6A5 GLY 32 H 0.16 0.08 0.12 -0.55 8.43 8.24 2jq6A5 GLY 32 HA2 0.06 0.07 0.62 -0.51 4.01 4.25 2jq6A5 GLY 32 HA3 0.06 0.04 0.33 -0.51 4.01 3.92 2jq6A5 GLU 33 H 0.04 0.06 0.12 -0.55 8.60 8.28 2jq6A5 GLU 33 HA 0.04 0.03 0.30 -0.75 4.29 3.91 2jq6A5 GLU 33 HB2 0.02 -0.03 0.10 -0.04 2.09 2.14 2jq6A5 GLU 33 HB3 0.02 0.02 -0.09 -0.04 1.99 1.90 2jq6A5 GLU 33 HG2 0.02 0.04 0.04 -0.04 2.34 2.40 2jq6A5 GLU 33 HG3 0.02 -0.02 0.10 -0.04 2.34 2.41 2jq6A5 GLY 34 H 0.04 0.14 0.12 -0.55 8.43 8.18 2jq6A5 GLY 34 HA2 0.02 0.15 0.96 -0.51 4.01 4.62 2jq6A5 GLY 34 HA3 0.03 0.04 0.36 -0.51 4.01 3.92 2jq6A5 ALA 35 H 0.01 0.17 0.06 -0.55 8.40 8.09 2jq6A5 ALA 35 HA 0.01 0.04 0.43 -0.75 4.34 4.06 2jq6A5 ALA 35 HB3 0.00 0.01 0.03 -0.04 1.41 1.41 2jq6A5 GLY 36 H 0.01 0.13 0.15 -0.55 8.43 8.17 2jq6A5 GLY 36 HA2 0.00 0.13 0.86 -0.51 4.01 4.49 2jq6A5 GLY 36 HA3 0.00 0.04 0.38 -0.51 4.01 3.92 2jq6A5 GLU 37 H 0.00 0.17 0.11 -0.55 8.60 8.33 2jq6A5 GLU 37 HA -0.00 0.16 0.64 -0.75 4.29 4.33 2jq6A5 GLU 37 HB2 -0.00 -0.11 0.10 -0.04 2.09 2.04 2jq6A5 GLU 37 HB3 -0.00 0.04 0.05 -0.04 1.99 2.03 2jq6A5 GLU 37 HG2 -0.00 -0.04 -0.08 -0.04 2.34 2.18 2jq6A5 GLU 37 HG3 -0.01 0.03 -0.04 -0.04 2.34 2.28 2jq6A5 GLY 38 H -0.00 0.12 0.07 -0.55 8.43 8.07 2jq6A5 GLY 38 HA2 0.00 0.17 0.38 -0.51 4.01 4.04 2jq6A5 GLY 38 HA3 -0.00 0.00 0.38 -0.51 4.01 3.88 2jq6A5 ILE 39 H 0.00 0.59 0.13 -0.55 8.25 8.42 2jq6A5 ILE 39 HA -0.00 0.08 0.64 -0.75 4.18 4.15 2jq6A5 ILE 39 HB 0.01 0.01 -0.05 -0.04 1.89 1.82 2jq6A5 ILE 39 HG12 0.01 0.00 0.00 -0.04 1.49 1.46 2jq6A5 ILE 39 HG13 0.00 0.20 0.12 -0.04 1.21 1.49 2jq6A5 ILE 39 HG23 0.00 -0.00 -0.00 -0.04 0.93 0.88 2jq6A5 ILE 39 HD13 0.01 -0.02 -0.05 -0.04 0.88 0.78 2jq6A5 ASP 40 H 0.00 0.13 0.07 -0.55 8.40 8.06 2jq6A5 ASP 40 HA 0.01 0.12 0.36 -0.75 4.63 4.37 2jq6A5 ASP 40 HB2 0.01 -0.00 0.20 -0.04 2.71 2.88 2jq6A5 ASP 40 HB3 0.01 0.00 0.13 -0.04 2.70 2.81 2jq6A5 ASP 41 H 0.01 0.64 0.16 -0.55 8.40 8.67 2jq6A5 ASP 41 HA 0.03 0.13 0.82 -0.75 4.63 4.86 2jq6A5 ASP 41 HB2 0.01 0.04 0.03 -0.04 2.71 2.74 2jq6A5 ASP 41 HB3 0.02 -0.02 0.18 -0.04 2.70 2.83 2jq6A5 VAL 42 H 0.05 0.28 -0.01 -0.55 8.24 8.01 2jq6A5 VAL 42 HA 0.05 0.06 0.55 -0.75 4.13 4.03 2jq6A5 VAL 42 HB 0.04 -0.02 -0.00 -0.04 2.12 2.10 2jq6A5 VAL 42 HG13 0.09 0.03 0.07 -0.04 0.97 1.11 2jq6A5 VAL 42 HG23 0.07 0.01 -0.18 -0.04 0.95 0.81 2jq6A5 GLU 43 H 0.07 0.14 0.14 -0.55 8.60 8.41 2jq6A5 GLU 43 HA 0.08 0.09 0.66 -0.75 4.29 4.37 2jq6A5 GLU 43 HB2 0.04 0.05 0.09 -0.04 2.09 2.23 2jq6A5 GLU 43 HB3 0.06 -0.02 0.18 -0.04 1.99 2.17 2jq6A5 GLU 43 HG2 0.06 -0.04 -0.25 -0.04 2.34 2.07 2jq6A5 GLU 43 HG3 0.04 0.01 -0.06 -0.04 2.34 2.29 2jq6A5 TRP 44 H 0.19 0.25 0.23 -0.55 7.97 8.09 2jq6A5 TRP 44 HA 0.03 0.29 0.93 -0.75 4.62 5.12 2jq6A5 TRP 44 HB2 0.03 0.07 -0.30 -0.04 3.23 2.99 2jq6A5 TRP 44 HB3 -0.01 0.01 0.00 -0.04 3.23 3.18 2jq6A5 TRP 44 HD1 0.00 -0.21 0.23 -0.04 7.22 7.20 2jq6A5 TRP 44 HE1 -0.21 0.07 0.01 -0.04 10.20 10.02 2jq6A5 TRP 44 HE3 -0.03 0.12 -0.34 -0.04 7.59 7.30 2jq6A5 TRP 44 HZ2 -0.05 0.03 -0.02 -0.04 7.44 7.35 2jq6A5 TRP 44 HZ3 -0.05 -0.11 -0.32 -0.04 7.13 6.62 2jq6A5 TRP 44 HH2 -0.05 -0.01 -0.02 -0.04 7.19 7.07 2jq6A5 VAL 45 H 0.56 0.36 0.16 -0.55 8.24 8.78 2jq6A5 VAL 45 HA 0.01 0.08 0.34 -0.75 4.13 3.81 2jq6A5 VAL 45 HB 0.24 0.05 0.06 -0.04 2.12 2.42 2jq6A5 VAL 45 HG13 0.18 0.01 0.05 -0.04 0.97 1.16 2jq6A5 VAL 45 HG23 0.23 0.04 0.10 -0.04 0.95 1.28 2jq6A5 VAL 46 H -1.58 0.12 -0.66 -0.55 8.24 5.57 2jq6A5 VAL 46 HA -0.56 0.07 0.56 -0.75 4.13 3.44 2jq6A5 VAL 46 HB -3.50 0.05 -0.03 -0.04 2.12 -1.41 2jq6A5 VAL 46 HG13 -0.77 0.00 -0.13 -0.04 0.97 0.04 2jq6A5 VAL 46 HG23 -0.70 0.02 -0.14 -0.04 0.95 0.09 2jq6A5 GLY 47 H -0.37 0.74 -0.11 -0.55 8.43 8.15 2jq6A5 GLY 47 HA2 -0.21 0.05 0.43 -0.51 4.01 3.77 2jq6A5 GLY 47 HA3 -0.14 0.09 0.34 -0.51 4.01 3.79 2jq6A5 LYS 48 H -0.19 0.20 -0.56 -0.55 8.42 7.31 2jq6A5 LYS 48 HA -0.11 0.21 0.91 -0.75 4.32 4.58 2jq6A5 LYS 48 HB2 -0.06 0.00 0.05 -0.04 1.87 1.81 2jq6A5 LYS 48 HB3 -0.06 -0.01 -0.01 -0.04 1.79 1.67 2jq6A5 LYS 48 HG2 -0.03 -0.07 0.04 -0.04 1.46 1.36 2jq6A5 LYS 48 HG3 -0.10 0.45 0.23 -0.04 1.46 2.00 2jq6A5 LYS 48 HD2 0.03 -0.02 0.01 -0.04 1.69 1.67 2jq6A5 LYS 48 HD3 -0.04 -0.01 -0.26 -0.04 1.68 1.33 2jq6A5 LYS 48 HE2 -0.03 -0.01 -0.04 -0.04 2.99 2.87 2jq6A5 LYS 48 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.92 2jq6A5 ASP 49 H -0.21 0.15 0.07 -0.55 8.40 7.86 2jq6A5 ASP 49 HA -0.26 0.13 0.57 -0.75 4.63 4.32 2jq6A5 ASP 49 HB2 -0.10 0.02 0.14 -0.04 2.71 2.73 2jq6A5 ASP 49 HB3 -0.11 -0.03 0.03 -0.04 2.70 2.55 2jq6A5 LYS 50 H -0.27 0.42 -0.15 -0.55 8.42 7.87 2jq6A5 LYS 50 HA -0.14 -0.05 0.30 -0.75 4.32 3.68 2jq6A5 LYS 50 HB2 -0.23 0.27 0.13 -0.04 1.87 2.00 2jq6A5 LYS 50 HB3 -0.17 0.07 0.01 -0.04 1.79 1.66 2jq6A5 LYS 50 HG2 -0.13 -0.08 -0.19 -0.04 1.46 1.02 2jq6A5 LYS 50 HG3 -0.15 -0.05 -0.01 -0.04 1.46 1.22 2jq6A5 LYS 50 HD2 -0.15 0.01 -0.06 -0.04 1.69 1.45 2jq6A5 LYS 50 HD3 -0.11 0.06 -0.07 -0.04 1.68 1.52 2jq6A5 LYS 50 HE2 -0.15 -0.07 -0.22 -0.04 2.99 2.51 2jq6A5 LYS 50 HE3 -0.09 0.02 -0.08 -0.04 2.99 2.80 2jq6A5 PRO 51 HA -0.09 0.03 0.30 -0.51 4.44 4.17 2jq6A5 PRO 51 HB2 -0.14 0.06 -0.01 -0.04 2.28 2.15 2jq6A5 PRO 51 HB3 -0.08 0.02 0.05 -0.04 2.02 1.97 2jq6A5 PRO 51 HG2 -0.11 0.16 0.01 -0.04 2.03 2.05 2jq6A5 PRO 51 HG3 -0.09 0.02 0.03 -0.04 2.03 1.95 2jq6A5 PRO 51 HD2 -0.21 0.19 -0.61 -0.04 3.68 3.01 2jq6A5 PRO 51 HD3 -0.15 0.13 -0.07 -0.04 3.65 3.52 2jq6A5 THR 52 H -0.36 0.39 -0.44 -0.55 8.28 7.33 2jq6A5 THR 52 HA -0.13 0.07 0.40 -0.75 4.39 3.97 2jq6A5 THR 52 HB -0.56 0.17 0.15 -0.04 4.32 4.03 2jq6A5 THR 52 HG23 -0.04 -0.00 -0.07 -0.04 1.22 1.07 2jq6A5 TYR 53 H -0.60 0.41 0.03 -0.55 8.29 7.58 2jq6A5 TYR 53 HA -0.45 0.07 0.36 -0.75 4.56 3.79 2jq6A5 TYR 53 HB2 -0.24 0.05 -0.00 -0.04 3.06 2.83 2jq6A5 TYR 53 HB3 -0.27 -0.03 -0.22 -0.04 2.98 2.41 2jq6A5 TYR 53 HD2 -0.06 -0.08 -0.07 -0.04 7.15 6.88 2jq6A5 TYR 53 HE2 -0.00 -0.04 -0.11 -0.04 6.85 6.66 2jq6A5 ASP 54 H -0.17 0.58 -0.30 -0.55 8.40 7.97 2jq6A5 ASP 54 HA -0.17 0.03 0.46 -0.75 4.63 4.19 2jq6A5 ASP 54 HB2 -0.11 0.03 -0.07 -0.04 2.71 2.52 2jq6A5 ASP 54 HB3 -0.03 0.09 -0.00 -0.04 2.70 2.72 2jq6A5 GLU 55 H -0.06 0.53 -0.10 -0.55 8.60 8.43 2jq6A5 GLU 55 HA 0.14 0.04 0.52 -0.75 4.29 4.24 2jq6A5 GLU 55 HB2 0.02 -0.03 0.06 -0.04 2.09 2.10 2jq6A5 GLU 55 HB3 0.00 0.06 0.16 -0.04 1.99 2.17 2jq6A5 GLU 55 HG2 -0.07 0.14 0.35 -0.04 2.34 2.73 2jq6A5 GLU 55 HG3 -0.01 -0.01 -0.01 -0.04 2.34 2.26 2jq6A5 ILE 56 H -0.10 0.48 -0.18 -0.55 8.25 7.90 2jq6A5 ILE 56 HA 0.05 0.08 0.46 -0.75 4.18 4.02 2jq6A5 ILE 56 HB -0.24 0.05 0.04 -0.04 1.89 1.69 2jq6A5 ILE 56 HG12 0.06 -0.03 0.00 -0.04 1.49 1.48 2jq6A5 ILE 56 HG13 -0.02 0.19 0.13 -0.04 1.21 1.48 2jq6A5 ILE 56 HG23 0.31 -0.01 -0.06 -0.04 0.93 1.14 2jq6A5 ILE 56 HD13 0.12 -0.03 -0.06 -0.04 0.88 0.88 2jq6A5 PHE 57 H -0.23 0.23 -0.59 -0.55 8.34 7.20 2jq6A5 PHE 57 HA 0.26 0.00 0.33 -0.75 4.62 4.46 2jq6A5 PHE 57 HB2 -0.41 0.13 0.17 -0.04 3.15 3.00 2jq6A5 PHE 57 HB3 -0.41 0.24 0.28 -0.04 3.06 3.14 2jq6A5 PHE 57 HD2 -0.57 0.07 -0.05 -0.04 7.28 6.69 2jq6A5 PHE 57 HE2 -0.23 -0.06 -0.06 -0.04 7.38 7.00 2jq6A5 PHE 57 HZ -0.06 -0.04 -0.69 -0.04 7.32 6.49 2jq6A5 TYR 58 H -0.02 0.60 -0.09 -0.55 8.29 8.24 2jq6A5 TYR 58 HA -0.30 0.02 0.46 -0.75 4.56 3.99 2jq6A5 TYR 58 HB2 -0.00 0.11 0.11 -0.04 3.06 3.23 2jq6A5 TYR 58 HB3 -0.04 -0.01 0.08 -0.04 2.98 2.96 2jq6A5 TYR 58 HD2 -0.00 0.07 0.01 -0.04 7.15 7.18 2jq6A5 TYR 58 HE2 0.13 -0.04 -0.04 -0.04 6.85 6.86 2jq6A5 THR 59 H 0.06 0.24 -0.62 -0.55 8.28 7.41 2jq6A5 THR 59 HA 0.04 0.04 0.54 -0.75 4.39 4.26 2jq6A5 THR 59 HB 0.07 0.04 0.21 -0.04 4.32 4.59 2jq6A5 THR 59 HG23 0.05 -0.03 -0.03 -0.04 1.22 1.17 2jq6A5 LEU 60 H 0.02 0.37 -0.42 -0.55 8.37 7.79 2jq6A5 LEU 60 HA 0.04 0.11 0.70 -0.75 4.35 4.44 2jq6A5 LEU 60 HB2 0.12 0.07 0.05 -0.04 1.64 1.85 2jq6A5 LEU 60 HB3 0.05 -0.14 0.12 -0.04 1.64 1.63 2jq6A5 LEU 60 HG 0.26 0.27 -0.05 -0.04 1.64 2.07 2jq6A5 LEU 60 HD13 0.14 -0.05 -0.14 -0.04 0.93 0.84 2jq6A5 LEU 60 HD23 0.08 0.00 -0.08 -0.04 0.89 0.85 2jq6A5 SER 61 H -0.05 0.18 -0.72 -0.55 8.46 7.32 2jq6A5 SER 61 HA -0.05 0.10 0.34 -0.75 4.49 4.12 2jq6A5 SER 61 HB2 -0.01 0.02 -0.16 -0.04 3.95 3.76 2jq6A5 SER 61 HB3 -0.02 0.12 0.02 -0.04 3.93 4.01 2jq6A5 PRO 62 HA -0.20 0.10 0.31 -0.51 4.44 4.14 2jq6A5 PRO 62 HB2 -0.08 -0.11 -0.16 -0.04 2.28 1.89 2jq6A5 PRO 62 HB3 -0.68 -0.08 -0.28 -0.04 2.02 0.94 2jq6A5 PRO 62 HG2 -0.11 0.01 -0.03 -0.04 2.03 1.85 2jq6A5 PRO 62 HG3 -1.64 0.07 -0.32 -0.04 2.03 0.10 2jq6A5 PRO 62 HD2 -0.03 0.09 0.21 -0.04 3.68 3.91 2jq6A5 PRO 62 HD3 -0.22 0.17 0.25 -0.04 3.65 3.81 2jq6A5 VAL 63 H 0.02 0.89 0.36 -0.55 8.24 8.96 2jq6A5 VAL 63 HA 0.03 0.17 0.97 -0.75 4.13 4.55 2jq6A5 VAL 63 HB 0.04 -0.03 0.18 -0.04 2.12 2.27 2jq6A5 VAL 63 HG13 0.04 0.00 -0.03 -0.04 0.97 0.94 2jq6A5 VAL 63 HG23 0.01 0.04 -0.07 -0.04 0.95 0.90 2jq6A5 ASN 64 H 0.06 0.26 0.13 -0.55 8.53 8.44 2jq6A5 ASN 64 HA 0.06 0.11 0.35 -0.75 4.76 4.53 2jq6A5 ASN 64 HB2 0.06 0.23 0.05 -0.04 2.88 3.18 2jq6A5 ASN 64 HB3 0.06 -0.01 0.19 -0.04 2.79 2.98 2jq6A5 ASN 64 HD21 0.05 0.04 -0.13 -0.04 7.03 6.94 2jq6A5 ASN 64 HD22 0.04 0.01 -0.08 -0.04 7.74 7.68 2jq6A5 GLY 65 H 0.11 0.05 -0.45 -0.55 8.43 7.59 2jq6A5 GLY 65 HA2 0.22 0.02 0.21 -0.51 4.01 3.96 2jq6A5 GLY 65 HA3 0.12 0.18 0.63 -0.51 4.01 4.43 2jq6A5 LYS 66 H 0.17 0.20 -0.27 -0.55 8.42 7.97 2jq6A5 LYS 66 HA 0.55 0.00 0.46 -0.75 4.32 4.58 2jq6A5 LYS 66 HB2 0.16 -0.09 -0.55 -0.04 1.87 1.34 2jq6A5 LYS 66 HB3 0.12 0.01 -0.21 -0.04 1.79 1.66 2jq6A5 LYS 66 HG2 0.11 0.10 -0.24 -0.04 1.46 1.40 2jq6A5 LYS 66 HG3 0.09 -0.06 -0.27 -0.04 1.46 1.18 2jq6A5 LYS 66 HD2 0.11 -0.16 -0.99 -0.04 1.69 0.60 2jq6A5 LYS 66 HD3 0.08 0.16 -0.26 -0.04 1.68 1.63 2jq6A5 LYS 66 HE2 0.06 -0.01 -0.12 -0.04 2.99 2.88 2jq6A5 LYS 66 HE3 0.05 -0.11 -0.17 -0.04 2.99 2.73 2jq6A5 ILE 67 H 0.48 0.75 0.24 -0.55 8.25 9.17 2jq6A5 ILE 67 HA 0.03 0.19 0.83 -0.75 4.18 4.48 2jq6A5 ILE 67 HB 0.09 0.05 -0.05 -0.04 1.89 1.94 2jq6A5 ILE 67 HG12 0.52 0.20 0.20 -0.04 1.49 2.37 2jq6A5 ILE 67 HG13 0.19 -0.22 0.08 -0.04 1.21 1.22 2jq6A5 ILE 67 HG23 -0.06 0.05 -0.20 -0.04 0.93 0.68 2jq6A5 ILE 67 HD13 0.09 -0.02 -0.04 -0.04 0.88 0.87 2jq6A5 THR 68 H 0.05 0.30 0.24 -0.55 8.28 8.32 2jq6A5 THR 68 HA 0.09 0.09 0.72 -0.75 4.39 4.54 2jq6A5 THR 68 HB 0.02 -0.05 0.10 -0.04 4.32 4.35 2jq6A5 THR 68 HG23 0.04 0.03 0.10 -0.04 1.22 1.35 2jq6A5 GLY 69 H 0.12 0.52 0.44 -0.55 8.43 8.96 2jq6A5 GLY 69 HA2 0.38 -0.02 0.05 -0.51 4.01 3.92 2jq6A5 GLY 69 HA3 0.08 0.17 0.11 -0.51 4.01 3.86 2jq6A5 ALA 70 H -0.06 0.15 -0.30 -0.55 8.40 7.64 2jq6A5 ALA 70 HA -0.17 0.05 0.32 -0.75 4.34 3.79 2jq6A5 ALA 70 HB3 -0.07 0.04 0.05 -0.04 1.41 1.39 2jq6A5 ASN 71 H -0.01 0.60 -0.29 -0.55 8.53 8.28 2jq6A5 ASN 71 HA -0.02 0.11 0.52 -0.75 4.76 4.62 2jq6A5 ASN 71 HB2 0.01 -0.03 0.04 -0.04 2.88 2.86 2jq6A5 ASN 71 HB3 0.01 0.06 0.10 -0.04 2.79 2.92 2jq6A5 ASN 71 HD21 0.02 -0.05 0.12 -0.04 7.03 7.07 2jq6A5 ASN 71 HD22 0.01 -0.10 0.18 -0.04 7.74 7.79 2jq6A5 ALA 72 H 0.02 0.23 -0.10 -0.55 8.40 8.00 2jq6A5 ALA 72 HA -0.23 0.10 0.49 -0.75 4.34 3.95 2jq6A5 ALA 72 HB3 0.09 0.02 0.02 -0.04 1.41 1.50 2jq6A5 LYS 73 H -0.06 0.61 -0.21 -0.55 8.42 8.21 2jq6A5 LYS 73 HA -0.04 0.04 0.46 -0.75 4.32 4.02 2jq6A5 LYS 73 HB2 -0.18 0.11 0.06 -0.04 1.87 1.82 2jq6A5 LYS 73 HB3 -0.19 -0.02 -0.04 -0.04 1.79 1.51 2jq6A5 LYS 73 HG2 -0.60 0.26 -0.18 -0.04 1.46 0.90 2jq6A5 LYS 73 HG3 -0.56 -0.04 -0.14 -0.04 1.46 0.69 2jq6A5 LYS 73 HD2 -0.14 -0.01 -0.09 -0.04 1.69 1.41 2jq6A5 LYS 73 HD3 -1.56 -0.04 -0.10 -0.04 1.68 -0.06 2jq6A5 LYS 73 HE2 -0.55 -0.00 -0.08 -0.04 2.99 2.31 2jq6A5 LYS 73 HE3 -0.23 0.00 -0.07 -0.04 2.99 2.65 2jq6A5 LYS 74 H -0.06 0.30 -0.43 -0.55 8.42 7.68 2jq6A5 LYS 74 HA -0.03 -0.00 0.41 -0.75 4.32 3.95 2jq6A5 LYS 74 HB2 -0.03 0.13 0.30 -0.04 1.87 2.23 2jq6A5 LYS 74 HB3 -0.01 0.16 0.16 -0.04 1.79 2.06 2jq6A5 LYS 74 HG2 -0.01 -0.00 0.04 -0.04 1.46 1.45 2jq6A5 LYS 74 HG3 -0.00 -0.03 -0.02 -0.04 1.46 1.37 2jq6A5 LYS 74 HD2 -0.01 -0.01 0.03 -0.04 1.69 1.65 2jq6A5 LYS 74 HD3 -0.02 -0.05 0.09 -0.04 1.68 1.65 2jq6A5 LYS 74 HE2 -0.03 -0.05 0.01 -0.04 2.99 2.87 2jq6A5 LYS 74 HE3 -0.04 0.16 0.08 -0.04 2.99 3.14 2jq6A5 GLU 75 H -0.04 0.41 -0.26 -0.55 8.60 8.17 2jq6A5 GLU 75 HA 0.02 0.04 0.36 -0.75 4.29 3.96 2jq6A5 GLU 75 HB2 -0.09 0.17 0.15 -0.04 2.09 2.28 2jq6A5 GLU 75 HB3 0.01 -0.02 -0.02 -0.04 1.99 1.92 2jq6A5 GLU 75 HG2 -0.10 0.17 0.10 -0.04 2.34 2.47 2jq6A5 GLU 75 HG3 -0.11 -0.06 -0.01 -0.04 2.34 2.12 2jq6A5 MET 76 H -0.01 0.47 -0.19 -0.55 8.47 8.19 2jq6A5 MET 76 HA 0.01 0.08 0.31 -0.75 4.52 4.17 2jq6A5 MET 76 HB2 0.03 -0.04 0.01 -0.04 2.15 2.10 2jq6A5 MET 76 HB3 0.04 -0.01 0.02 -0.04 2.03 2.03 2jq6A5 MET 76 HG2 0.03 0.30 0.25 -0.04 2.63 3.17 2jq6A5 MET 76 HG3 0.00 0.12 0.03 -0.04 2.56 2.67 2jq6A5 MET 76 HE3 0.29 -0.01 -0.17 -0.04 2.10 2.17 2jq6A5 VAL 77 H -0.01 0.51 -0.37 -0.55 8.24 7.82 2jq6A5 VAL 77 HA -0.01 0.01 0.54 -0.75 4.13 3.91 2jq6A5 VAL 77 HB -0.02 0.12 0.22 -0.04 2.12 2.40 2jq6A5 VAL 77 HG13 -0.02 -0.02 -0.14 -0.04 0.97 0.75 2jq6A5 VAL 77 HG23 -0.04 0.03 -0.03 -0.04 0.95 0.86 2jq6A5 LYS 78 H -0.00 0.67 0.02 -0.55 8.42 8.56 2jq6A5 LYS 78 HA 0.00 0.01 0.39 -0.75 4.32 3.97 2jq6A5 LYS 78 HB2 0.01 -0.05 0.11 -0.04 1.87 1.90 2jq6A5 LYS 78 HB3 0.01 -0.03 0.13 -0.04 1.79 1.85 2jq6A5 LYS 78 HG2 0.02 0.24 0.21 -0.04 1.46 1.88 2jq6A5 LYS 78 HG3 0.03 0.00 -0.20 -0.04 1.46 1.25 2jq6A5 LYS 78 HD2 0.03 -0.05 -0.03 -0.04 1.69 1.59 2jq6A5 LYS 78 HD3 0.02 -0.02 -0.09 -0.04 1.68 1.55 2jq6A5 LYS 78 HE2 0.04 -0.07 0.03 -0.04 2.99 2.95 2jq6A5 LYS 78 HE3 0.05 -0.00 -0.04 -0.04 2.99 2.96 2jq6A5 SER 79 H 0.01 0.21 -0.71 -0.55 8.46 7.42 2jq6A5 SER 79 HA 0.02 0.02 0.48 -0.75 4.49 4.26 2jq6A5 SER 79 HB2 0.02 0.08 0.07 -0.04 3.95 4.08 2jq6A5 SER 79 HB3 0.01 0.15 -0.08 -0.04 3.93 3.97 2jq6A5 LYS 80 H 0.00 0.38 -0.58 -0.55 8.42 7.67 2jq6A5 LYS 80 HA 0.00 -0.00 0.33 -0.75 4.32 3.89 2jq6A5 LYS 80 HB2 0.01 0.22 0.07 -0.04 1.87 2.12 2jq6A5 LYS 80 HB3 0.00 -0.10 0.09 -0.04 1.79 1.74 2jq6A5 LYS 80 HG2 0.00 -0.07 -0.03 -0.04 1.46 1.32 2jq6A5 LYS 80 HG3 0.01 0.27 -0.30 -0.04 1.46 1.40 2jq6A5 LYS 80 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.60 2jq6A5 LYS 80 HD3 0.01 0.03 -0.05 -0.04 1.68 1.62 2jq6A5 LYS 80 HE2 0.00 0.00 0.00 -0.04 2.99 2.96 2jq6A5 LYS 80 HE3 0.00 -0.04 -0.01 -0.04 2.99 2.91 2jq6A5 LEU 81 H -0.00 0.24 0.18 -0.55 8.37 8.24 2jq6A5 LEU 81 HA -0.00 0.20 0.87 -0.75 4.35 4.67 2jq6A5 LEU 81 HB2 -0.00 -0.01 -0.04 -0.04 1.64 1.55 2jq6A5 LEU 81 HB3 -0.00 -0.11 0.08 -0.04 1.64 1.56 2jq6A5 LEU 81 HG 0.00 0.01 -0.61 -0.04 1.64 1.01 2jq6A5 LEU 81 HD13 0.01 -0.01 -0.13 -0.04 0.93 0.76 2jq6A5 LEU 81 HD23 -0.00 0.05 -0.09 -0.04 0.89 0.80 2jq6A5 PRO 82 HA -0.01 0.19 0.71 -0.51 4.44 4.82 2jq6A5 PRO 82 HB2 -0.00 -0.17 0.11 -0.04 2.28 2.18 2jq6A5 PRO 82 HB3 -0.00 0.14 0.15 -0.04 2.02 2.26 2jq6A5 PRO 82 HG2 -0.00 -0.24 0.08 -0.04 2.03 1.82 2jq6A5 PRO 82 HG3 -0.00 0.14 0.09 -0.04 2.03 2.22 2jq6A5 PRO 82 HD2 -0.00 0.12 0.25 -0.04 3.68 4.00 2jq6A5 PRO 82 HD3 -0.00 0.25 0.14 -0.04 3.65 4.00 2jq6A5 ASN 83 H -0.01 0.20 0.16 -0.55 8.53 8.33 2jq6A5 ASN 83 HA -0.02 0.14 0.29 -0.75 4.76 4.42 2jq6A5 ASN 83 HB2 -0.01 -0.01 0.11 -0.04 2.88 2.93 2jq6A5 ASN 83 HB3 -0.02 0.04 0.04 -0.04 2.79 2.81 2jq6A5 ASN 83 HD21 -0.02 0.05 0.03 -0.04 7.03 7.05 2jq6A5 ASN 83 HD22 -0.02 0.00 0.04 -0.04 7.74 7.73 2jq6A5 THR 84 H -0.00 0.06 -0.18 -0.55 8.28 7.61 2jq6A5 THR 84 HA 0.00 0.11 0.36 -0.75 4.39 4.12 2jq6A5 THR 84 HB -0.00 -0.00 0.05 -0.04 4.32 4.33 2jq6A5 THR 84 HG23 0.00 0.03 -0.05 -0.04 1.22 1.16 2jq6A5 VAL 85 H 0.00 0.09 -0.20 -0.55 8.24 7.59 2jq6A5 VAL 85 HA 0.00 0.09 0.36 -0.75 4.13 3.83 2jq6A5 VAL 85 HB 0.00 0.10 0.08 -0.04 2.12 2.26 2jq6A5 VAL 85 HG13 -0.01 0.02 -0.07 -0.04 0.97 0.88 2jq6A5 VAL 85 HG23 -0.01 -0.00 0.05 -0.04 0.95 0.95 2jq6A5 LEU 86 H 0.01 0.41 -0.30 -0.55 8.37 7.94 2jq6A5 LEU 86 HA 0.04 0.07 0.34 -0.75 4.35 4.04 2jq6A5 LEU 86 HB2 -0.00 0.10 0.06 -0.04 1.64 1.76 2jq6A5 LEU 86 HB3 -0.01 -0.01 -0.12 -0.04 1.64 1.46 2jq6A5 LEU 86 HG 0.01 -0.03 -0.13 -0.04 1.64 1.44 2jq6A5 LEU 86 HD13 -0.01 0.02 -0.19 -0.04 0.93 0.71 2jq6A5 LEU 86 HD23 -0.04 -0.01 -0.12 -0.04 0.89 0.68 2jq6A5 GLY 87 H 0.02 0.61 -0.15 -0.55 8.43 8.36 2jq6A5 GLY 87 HA2 0.08 -0.01 0.40 -0.51 4.01 3.97 2jq6A5 GLY 87 HA3 0.04 0.09 0.32 -0.51 4.01 3.95 2jq6A5 LYS 88 H 0.05 0.40 -0.36 -0.55 8.42 7.95 2jq6A5 LYS 88 HA 0.05 0.08 0.42 -0.75 4.32 4.12 2jq6A5 LYS 88 HB2 0.01 -0.02 0.00 -0.04 1.87 1.83 2jq6A5 LYS 88 HB3 0.02 0.03 0.03 -0.04 1.79 1.82 2jq6A5 LYS 88 HG2 0.01 0.07 0.17 -0.04 1.46 1.67 2jq6A5 LYS 88 HG3 0.01 -0.00 -0.21 -0.04 1.46 1.22 2jq6A5 LYS 88 HD2 0.00 -0.06 -0.12 -0.04 1.69 1.47 2jq6A5 LYS 88 HD3 -0.01 -0.01 -0.04 -0.04 1.68 1.59 2jq6A5 LYS 88 HE2 -0.01 -0.08 -0.16 -0.04 2.99 2.70 2jq6A5 LYS 88 HE3 -0.00 -0.03 -0.09 -0.04 2.99 2.83 2jq6A5 ILE 89 H 0.05 0.64 -0.08 -0.55 8.25 8.31 2jq6A5 ILE 89 HA 0.02 0.04 0.53 -0.75 4.18 4.01 2jq6A5 ILE 89 HB 0.08 0.10 0.19 -0.04 1.89 2.21 2jq6A5 ILE 89 HG12 0.01 0.15 0.06 -0.04 1.49 1.68 2jq6A5 ILE 89 HG13 0.02 -0.01 -0.08 -0.04 1.21 1.10 2jq6A5 ILE 89 HG23 0.06 -0.02 -0.15 -0.04 0.93 0.78 2jq6A5 ILE 89 HD13 -0.01 -0.02 -0.06 -0.04 0.88 0.75 2jq6A5 TRP 90 H 0.24 0.66 -0.18 -0.55 7.97 8.14 2jq6A5 TRP 90 HA -0.03 -0.03 0.34 -0.75 4.62 4.15 2jq6A5 TRP 90 HB2 -0.03 0.04 0.08 -0.04 3.23 3.28 2jq6A5 TRP 90 HB3 -0.02 0.19 0.17 -0.04 3.23 3.53 2jq6A5 TRP 90 HD1 -0.02 0.10 -0.11 -0.04 7.22 7.16 2jq6A5 TRP 90 HE1 -0.01 -0.03 -0.08 -0.04 10.20 10.03 2jq6A5 TRP 90 HE3 -0.05 0.07 -0.10 -0.04 7.59 7.47 2jq6A5 TRP 90 HZ2 -0.01 -0.32 -0.03 -0.04 7.44 7.04 2jq6A5 TRP 90 HZ3 -0.07 -0.03 -0.13 -0.04 7.13 6.86 2jq6A5 TRP 90 HH2 -0.02 -0.12 -0.27 -0.04 7.19 6.74 2jq6A5 LYS 91 H 0.17 0.53 -0.14 -0.55 8.42 8.42 2jq6A5 LYS 91 HA -0.13 0.03 0.29 -0.75 4.32 3.75 2jq6A5 LYS 91 HB2 0.03 -0.00 0.10 -0.04 1.87 1.96 2jq6A5 LYS 91 HB3 0.16 -0.02 0.11 -0.04 1.79 1.99 2jq6A5 LYS 91 HG2 0.06 0.05 0.16 -0.04 1.46 1.69 2jq6A5 LYS 91 HG3 0.01 0.05 -0.23 -0.04 1.46 1.24 2jq6A5 LYS 91 HD2 0.03 -0.04 -0.07 -0.04 1.69 1.57 2jq6A5 LYS 91 HD3 0.03 -0.02 -0.03 -0.04 1.68 1.62 2jq6A5 LYS 91 HE2 0.10 -0.03 -0.01 -0.04 2.99 3.01 2jq6A5 LYS 91 HE3 0.08 0.02 -0.31 -0.04 2.99 2.74 2jq6A5 LEU 92 H -0.04 0.21 -0.71 -0.55 8.37 7.28 2jq6A5 LEU 92 HA -0.07 0.15 0.72 -0.75 4.35 4.40 2jq6A5 LEU 92 HB2 -0.03 0.12 0.04 -0.04 1.64 1.74 2jq6A5 LEU 92 HB3 -0.03 0.01 0.05 -0.04 1.64 1.63 2jq6A5 LEU 92 HG -0.07 -0.00 -0.09 -0.04 1.64 1.44 2jq6A5 LEU 92 HD13 -0.05 0.01 -0.36 -0.04 0.93 0.48 2jq6A5 LEU 92 HD23 -0.03 -0.01 -0.05 -0.04 0.89 0.76 2jq6A5 ALA 93 H -0.13 0.42 -0.10 -0.55 8.40 8.03 2jq6A5 ALA 93 HA -0.07 0.09 0.58 -0.75 4.34 4.18 2jq6A5 ALA 93 HB3 -0.14 -0.00 0.07 -0.04 1.41 1.30 2jq6A5 ASP 94 H -0.44 0.74 0.09 -0.55 8.40 8.24 2jq6A5 ASP 94 HA -0.30 -0.03 0.72 -0.75 4.63 4.26 2jq6A5 ASP 94 HB2 -1.19 0.04 0.15 -0.04 2.71 1.67 2jq6A5 ASP 94 HB3 -0.69 0.11 0.21 -0.04 2.70 2.29 2jq6A5 VAL 95 H -0.13 0.22 0.21 -0.55 8.24 7.99 2jq6A5 VAL 95 HA -0.10 0.24 0.37 -0.75 4.13 3.90 2jq6A5 VAL 95 HB -0.06 0.04 0.03 -0.04 2.12 2.09 2jq6A5 VAL 95 HG13 -0.09 0.06 0.00 -0.04 0.97 0.90 2jq6A5 VAL 95 HG23 -0.05 -0.01 -0.00 -0.04 0.95 0.85 2jq6A5 ASP 96 H -0.10 -0.07 -0.11 -0.55 8.40 7.57 2jq6A5 ASP 96 HA -0.03 0.22 0.58 -0.75 4.63 4.64 2jq6A5 ASP 96 HB2 -0.03 -0.08 -0.16 -0.04 2.71 2.40 2jq6A5 ASP 96 HB3 -0.02 0.08 0.03 -0.04 2.70 2.75 2jq6A5 LYS 97 H -0.12 -0.09 -0.45 -0.55 8.42 7.21 2jq6A5 LYS 97 HA -0.06 -0.06 0.28 -0.75 4.32 3.73 2jq6A5 LYS 97 HB2 0.01 0.21 0.10 -0.04 1.87 2.15 2jq6A5 LYS 97 HB3 0.06 -0.06 0.10 -0.04 1.79 1.84 2jq6A5 LYS 97 HG2 -0.05 0.02 0.03 -0.04 1.46 1.42 2jq6A5 LYS 97 HG3 -0.05 0.07 -0.37 -0.04 1.46 1.07 2jq6A5 LYS 97 HD2 -0.00 -0.01 -0.06 -0.04 1.69 1.58 2jq6A5 LYS 97 HD3 0.03 -0.09 -0.01 -0.04 1.68 1.57 2jq6A5 LYS 97 HE2 -0.01 -0.08 0.00 -0.04 2.99 2.86 2jq6A5 LYS 97 HE3 -0.02 0.06 0.06 -0.04 2.99 3.05 2jq6A5 ASP 98 H 0.01 -0.02 0.06 -0.55 8.40 7.91 2jq6A5 ASP 98 HA 0.07 0.29 0.57 -0.75 4.63 4.80 2jq6A5 ASP 98 HB2 0.10 -0.21 0.10 -0.04 2.71 2.66 2jq6A5 ASP 98 HB3 0.07 0.08 -0.04 -0.04 2.70 2.77 2jq6A5 GLY 99 H 0.40 0.01 0.15 -0.55 8.43 8.44 2jq6A5 GLY 99 HA2 0.48 0.04 0.35 -0.51 4.01 4.37 2jq6A5 GLY 99 HA3 0.19 0.28 0.76 -0.51 4.01 4.72 2jq6A5 LEU 100 H 0.31 0.04 0.23 -0.55 8.37 8.41 2jq6A5 LEU 100 HA 0.36 0.07 0.56 -0.75 4.35 4.58 2jq6A5 LEU 100 HB2 0.14 0.13 -0.05 -0.04 1.64 1.81 2jq6A5 LEU 100 HB3 0.14 0.01 0.01 -0.04 1.64 1.77 2jq6A5 LEU 100 HG 0.12 -0.13 -0.23 -0.04 1.64 1.35 2jq6A5 LEU 100 HD13 0.06 -0.01 -0.33 -0.04 0.93 0.62 2jq6A5 LEU 100 HD23 0.08 0.04 -0.17 -0.04 0.89 0.80 2jq6A5 LEU 101 H 0.17 0.69 0.15 -0.55 8.37 8.84 2jq6A5 LEU 101 HA -0.07 0.09 0.93 -0.75 4.35 4.55 2jq6A5 LEU 101 HB2 0.08 0.01 0.03 -0.04 1.64 1.71 2jq6A5 LEU 101 HB3 -0.04 -0.04 -0.26 -0.04 1.64 1.26 2jq6A5 LEU 101 HG -0.27 -0.08 -0.44 -0.04 1.64 0.81 2jq6A5 LEU 101 HD13 -0.16 0.04 -0.14 -0.04 0.93 0.63 2jq6A5 LEU 101 HD23 -0.61 0.07 -0.01 -0.04 0.89 0.29 2jq6A5 ASP 102 H -0.03 0.14 0.16 -0.55 8.40 8.11 2jq6A5 ASP 102 HA 0.07 0.18 0.75 -0.75 4.63 4.89 2jq6A5 ASP 102 HB2 -0.06 0.11 0.32 -0.04 2.71 3.04 2jq6A5 ASP 102 HB3 0.00 0.12 0.13 -0.04 2.70 2.92 2jq6A5 ASP 103 H -0.39 0.41 0.22 -0.55 8.40 8.09 2jq6A5 ASP 103 HA -1.80 0.12 0.32 -0.75 4.63 2.51 2jq6A5 ASP 103 HB2 -0.27 0.01 0.06 -0.04 2.71 2.47 2jq6A5 ASP 103 HB3 -0.44 0.06 0.08 -0.04 2.70 2.35 2jq6A5 GLU 104 H -0.21 0.06 -0.28 -0.55 8.60 7.62 2jq6A5 GLU 104 HA -0.14 0.18 0.36 -0.75 4.29 3.94 2jq6A5 GLU 104 HB2 -0.09 0.05 0.05 -0.04 2.09 2.05 2jq6A5 GLU 104 HB3 -0.05 0.01 0.00 -0.04 1.99 1.92 2jq6A5 GLU 104 HG2 0.05 0.03 0.01 -0.04 2.34 2.40 2jq6A5 GLU 104 HG3 -0.09 0.06 0.04 -0.04 2.34 2.31 2jq6A5 GLU 105 H -0.11 0.00 -0.34 -0.55 8.60 7.60 2jq6A5 GLU 105 HA -0.02 0.25 0.62 -0.75 4.29 4.39 2jq6A5 GLU 105 HB2 -0.08 -0.23 0.19 -0.04 2.09 1.93 2jq6A5 GLU 105 HB3 -0.12 0.02 0.01 -0.04 1.99 1.86 2jq6A5 GLU 105 HG2 -0.19 0.17 -0.03 -0.04 2.34 2.25 2jq6A5 GLU 105 HG3 -0.07 0.08 0.12 -0.04 2.34 2.44 2jq6A5 PHE 106 H -0.01 0.69 -0.19 -0.55 8.34 8.28 2jq6A5 PHE 106 HA -0.03 0.04 0.56 -0.75 4.62 4.44 2jq6A5 PHE 106 HB2 0.04 0.04 0.02 -0.04 3.15 3.21 2jq6A5 PHE 106 HB3 -0.13 0.10 -0.01 -0.04 3.06 2.98 2jq6A5 PHE 106 HD2 0.19 -0.09 -0.06 -0.04 7.28 7.27 2jq6A5 PHE 106 HE2 0.09 0.05 -0.20 -0.04 7.38 7.28 2jq6A5 PHE 106 HZ 0.10 0.03 -0.10 -0.04 7.32 7.31 2jq6A5 ALA 107 H 0.01 0.30 -0.39 -0.55 8.40 7.78 2jq6A5 ALA 107 HA 0.16 -0.00 0.31 -0.75 4.34 4.04 2jq6A5 ALA 107 HB3 -0.08 0.10 0.11 -0.04 1.41 1.50 2jq6A5 LEU 108 H 0.05 0.36 -0.28 -0.55 8.37 7.95 2jq6A5 LEU 108 HA 0.36 0.02 0.42 -0.75 4.35 4.40 2jq6A5 LEU 108 HB2 0.30 0.03 0.24 -0.04 1.64 2.16 2jq6A5 LEU 108 HB3 0.07 0.04 0.19 -0.04 1.64 1.90 2jq6A5 LEU 108 HG 0.51 -0.03 0.10 -0.04 1.64 2.18 2jq6A5 LEU 108 HD13 -0.02 0.04 0.21 -0.04 0.93 1.11 2jq6A5 LEU 108 HD23 0.09 -0.03 -0.04 -0.04 0.89 0.87 2jq6A5 ALA 109 H 0.00 0.58 -0.11 -0.55 8.40 8.32 2jq6A5 ALA 109 HA -0.02 0.06 0.32 -0.75 4.34 3.94 2jq6A5 ALA 109 HB3 -0.08 0.01 0.12 -0.04 1.41 1.42 2jq6A5 ASN 110 H -0.03 0.74 -0.08 -0.55 8.53 8.61 2jq6A5 ASN 110 HA 0.00 0.05 0.33 -0.75 4.76 4.39 2jq6A5 ASN 110 HB2 0.46 0.02 0.08 -0.04 2.88 3.40 2jq6A5 ASN 110 HB3 -0.80 0.04 0.00 -0.04 2.79 1.99 2jq6A5 ASN 110 HD21 0.26 0.02 -0.05 -0.04 7.03 7.22 2jq6A5 ASN 110 HD22 0.30 0.00 -0.18 -0.04 7.74 7.81 2jq6A5 HIS 111 H -0.32 0.38 -0.38 -0.55 8.41 7.56 2jq6A5 HIS 111 HA -0.03 0.00 0.46 -0.75 4.63 4.31 2jq6A5 HIS 111 HB2 -0.16 0.16 0.16 -0.04 3.26 3.38 2jq6A5 HIS 111 HB3 0.12 0.12 0.15 -0.04 3.20 3.55 2jq6A5 HIS 111 HD2 0.41 0.06 -0.09 -0.04 6.97 7.30 2jq6A5 HIS 111 HE1 0.15 0.01 -0.07 -0.04 7.75 7.80 2jq6A5 LEU 112 H 0.06 0.69 -0.11 -0.55 8.37 8.46 2jq6A5 LEU 112 HA 0.02 0.02 0.58 -0.75 4.35 4.23 2jq6A5 LEU 112 HB2 0.02 0.19 0.18 -0.04 1.64 2.00 2jq6A5 LEU 112 HB3 0.00 -0.08 0.03 -0.04 1.64 1.55 2jq6A5 LEU 112 HG 0.10 0.08 0.02 -0.04 1.64 1.80 2jq6A5 LEU 112 HD13 -0.01 0.00 -0.09 -0.04 0.93 0.79 2jq6A5 LEU 112 HD23 0.04 -0.02 0.03 -0.04 0.89 0.90 2jq6A5 ILE 113 H -0.01 0.38 -0.27 -0.55 8.25 7.80 2jq6A5 ILE 113 HA -0.00 0.04 0.45 -0.75 4.18 3.92 2jq6A5 ILE 113 HB 0.01 0.17 0.21 -0.04 1.89 2.25 2jq6A5 ILE 113 HG12 0.01 -0.01 -0.01 -0.04 1.49 1.44 2jq6A5 ILE 113 HG13 0.01 0.23 0.05 -0.04 1.21 1.45 2jq6A5 ILE 113 HG23 0.03 0.00 -0.14 -0.04 0.93 0.78 2jq6A5 ILE 113 HD13 0.02 -0.03 -0.19 -0.04 0.88 0.64 2jq6A5 LYS 114 H -0.02 0.55 -0.08 -0.55 8.42 8.33 2jq6A5 LYS 114 HA 0.01 0.10 0.60 -0.75 4.32 4.27 2jq6A5 LYS 114 HB2 0.02 -0.03 0.07 -0.04 1.87 1.89 2jq6A5 LYS 114 HB3 0.07 0.00 0.09 -0.04 1.79 1.91 2jq6A5 LYS 114 HG2 -0.06 0.06 0.25 -0.04 1.46 1.67 2jq6A5 LYS 114 HG3 -0.19 0.05 -0.08 -0.04 1.46 1.21 2jq6A5 LYS 114 HD2 0.22 -0.02 -0.01 -0.04 1.69 1.85 2jq6A5 LYS 114 HD3 0.23 -0.07 0.01 -0.04 1.68 1.82 2jq6A5 LYS 114 HE2 -0.00 -0.00 -0.04 -0.04 2.99 2.90 2jq6A5 LYS 114 HE3 0.04 0.01 -0.02 -0.04 2.99 2.98 2jq6A5 VAL 115 H -0.08 0.38 -0.35 -0.55 8.24 7.64 2jq6A5 VAL 115 HA 0.00 0.00 0.49 -0.75 4.13 3.87 2jq6A5 VAL 115 HB -0.03 0.03 0.31 -0.04 2.12 2.39 2jq6A5 VAL 115 HG13 -0.00 -0.01 -0.13 -0.04 0.97 0.78 2jq6A5 VAL 115 HG23 -0.05 0.04 0.04 -0.04 0.95 0.94 2jq6A5 LYS 116 H -0.05 0.64 -0.06 -0.55 8.42 8.39 2jq6A5 LYS 116 HA -0.13 0.41 0.51 -0.75 4.32 4.36 2jq6A5 LYS 116 HB2 -0.05 -0.06 0.03 -0.04 1.87 1.75 2jq6A5 LYS 116 HB3 -0.08 -0.11 0.13 -0.04 1.79 1.69 2jq6A5 LYS 116 HG2 -0.03 0.22 0.27 -0.04 1.46 1.87 2jq6A5 LYS 116 HG3 -0.02 0.15 -0.05 -0.04 1.46 1.50 2jq6A5 LYS 116 HD2 -0.02 -0.03 -0.05 -0.04 1.69 1.56 2jq6A5 LYS 116 HD3 -0.02 -0.10 -0.03 -0.04 1.68 1.50 2jq6A5 LYS 116 HE2 0.00 -0.05 -0.07 -0.04 2.99 2.84 2jq6A5 LYS 116 HE3 -0.00 -0.12 0.05 -0.04 2.99 2.88 2jq6A5 LEU 117 H -0.01 0.19 -0.61 -0.55 8.37 7.40 2jq6A5 LEU 117 HA 0.01 0.07 0.49 -0.75 4.35 4.16 2jq6A5 LEU 117 HB2 0.01 0.19 0.19 -0.04 1.64 1.99 2jq6A5 LEU 117 HB3 0.01 0.11 0.15 -0.04 1.64 1.88 2jq6A5 LEU 117 HG 0.02 -0.03 0.04 -0.04 1.64 1.63 2jq6A5 LEU 117 HD13 0.02 0.00 0.07 -0.04 0.93 0.97 2jq6A5 LEU 117 HD23 0.03 -0.02 0.00 -0.04 0.89 0.86 2jq6A5 GLU 118 H 0.02 0.35 -0.46 -0.55 8.60 7.96 2jq6A5 GLU 118 HA 0.04 0.03 0.53 -0.75 4.29 4.14 2jq6A5 GLU 118 HB2 0.13 0.22 0.16 -0.04 2.09 2.56 2jq6A5 GLU 118 HB3 0.07 -0.10 0.15 -0.04 1.99 2.06 2jq6A5 GLU 118 HG2 0.04 -0.07 0.06 -0.04 2.34 2.32 2jq6A5 GLU 118 HG3 0.04 0.34 0.21 -0.04 2.34 2.88 2jq6A5 GLY 119 H 0.02 0.38 -0.81 -0.55 8.43 7.48 2jq6A5 GLY 119 HA2 0.02 0.04 0.25 -0.51 4.01 3.82 2jq6A5 GLY 119 HA3 0.04 0.10 0.67 -0.51 4.01 4.32 2jq6A5 HIS 120 H 0.12 0.14 -0.38 -0.55 8.41 7.74 2jq6A5 HIS 120 HA 0.01 0.08 0.80 -0.75 4.63 4.76 2jq6A5 HIS 120 HB2 0.01 -0.03 0.01 -0.04 3.26 3.22 2jq6A5 HIS 120 HB3 0.01 0.01 -0.01 -0.04 3.20 3.17 2jq6A5 HIS 120 HD2 0.01 0.07 0.01 -0.04 6.97 7.02 2jq6A5 HIS 120 HE1 0.02 -0.04 -0.09 -0.04 7.75 7.60 2jq6A5 GLU 121 H -0.01 0.11 0.14 -0.55 8.60 8.30 2jq6A5 GLU 121 HA -0.16 0.07 0.46 -0.75 4.29 3.91 2jq6A5 GLU 121 HB2 -0.05 0.03 0.02 -0.04 2.09 2.05 2jq6A5 GLU 121 HB3 -0.03 0.04 0.06 -0.04 1.99 2.01 2jq6A5 GLU 121 HG2 0.01 -0.04 0.12 -0.04 2.34 2.39 2jq6A5 GLU 121 HG3 -0.01 0.02 -0.14 -0.04 2.34 2.17 2jq6A5 LEU 122 H -0.14 0.10 0.15 -0.55 8.37 7.93 2jq6A5 LEU 122 HA -0.12 0.15 0.54 -0.75 4.35 4.17 2jq6A5 LEU 122 HB2 -0.04 -0.08 -0.05 -0.04 1.64 1.43 2jq6A5 LEU 122 HB3 -0.06 0.06 0.10 -0.04 1.64 1.70 2jq6A5 LEU 122 HG -0.03 0.02 -0.01 -0.04 1.64 1.58 2jq6A5 LEU 122 HD13 -0.09 0.01 0.11 -0.04 0.93 0.92 2jq6A5 LEU 122 HD23 -0.03 -0.03 0.05 -0.04 0.89 0.84 2jq6A5 PRO 123 HA 0.00 0.14 0.24 -0.51 4.44 4.31 2jq6A5 PRO 123 HB2 0.01 0.01 0.07 -0.04 2.28 2.33 2jq6A5 PRO 123 HB3 0.04 0.08 0.08 -0.04 2.02 2.19 2jq6A5 PRO 123 HG2 -0.00 -0.33 0.06 -0.04 2.03 1.72 2jq6A5 PRO 123 HG3 0.04 0.07 0.06 -0.04 2.03 2.16 2jq6A5 PRO 123 HD2 -0.00 0.14 0.21 -0.04 3.68 3.99 2jq6A5 PRO 123 HD3 0.06 0.23 0.26 -0.04 3.65 4.15 2jq6A5 ALA 124 H -0.02 0.12 -0.47 -0.55 8.40 7.48 2jq6A5 ALA 124 HA -0.02 0.06 0.18 -0.75 4.34 3.80 2jq6A5 ALA 124 HB3 -0.01 0.06 0.12 -0.04 1.41 1.53 2jq6A5 ASP 125 H -0.02 -0.02 -0.36 -0.55 8.40 7.46 2jq6A5 ASP 125 HA -0.04 0.18 0.79 -0.75 4.63 4.80 2jq6A5 ASP 125 HB2 -0.02 0.07 -0.10 -0.04 2.71 2.62 2jq6A5 ASP 125 HB3 -0.02 -0.03 -0.02 -0.04 2.70 2.58 2jq6A5 LEU 126 H -0.08 0.18 0.02 -0.55 8.37 7.94 2jq6A5 LEU 126 HA -0.16 0.24 0.90 -0.75 4.35 4.58 2jq6A5 LEU 126 HB2 -0.10 0.00 -0.06 -0.04 1.64 1.44 2jq6A5 LEU 126 HB3 -0.13 -0.05 0.07 -0.04 1.64 1.49 2jq6A5 LEU 126 HG -0.12 0.06 -0.04 -0.04 1.64 1.50 2jq6A5 LEU 126 HD13 -0.12 0.00 -0.03 -0.04 0.93 0.74 2jq6A5 LEU 126 HD23 -0.26 -0.00 -0.10 -0.04 0.89 0.49 2jq6A5 PRO 127 HA -0.24 0.17 0.51 -0.51 4.44 4.37 2jq6A5 PRO 127 HB2 -1.20 -0.18 -0.09 -0.04 2.28 0.77 2jq6A5 PRO 127 HB3 -0.44 0.07 0.03 -0.04 2.02 1.64 2jq6A5 PRO 127 HG2 -0.40 0.05 -0.05 -0.04 2.03 1.59 2jq6A5 PRO 127 HG3 -0.20 0.06 -0.10 -0.04 2.03 1.75 2jq6A5 PRO 127 HD2 -0.37 0.06 0.09 -0.04 3.68 3.42 2jq6A5 PRO 127 HD3 -0.18 0.36 0.07 -0.04 3.65 3.86 2jq6A5 PRO 128 HA -0.16 0.14 0.39 -0.51 4.44 4.30 2jq6A5 PRO 128 HB2 -0.05 0.03 -0.03 -0.04 2.28 2.19 2jq6A5 PRO 128 HB3 -0.06 0.06 0.11 -0.04 2.02 2.09 2jq6A5 PRO 128 HG2 -0.06 0.05 0.07 -0.04 2.03 2.05 2jq6A5 PRO 128 HG3 -0.08 0.09 0.09 -0.04 2.03 2.09 2jq6A5 PRO 128 HD2 -0.19 0.08 0.18 -0.04 3.68 3.71 2jq6A5 PRO 128 HD3 -0.16 0.20 0.24 -0.04 3.65 3.90 2jq6A5 HIS 129 H -0.44 0.11 -0.46 -0.55 8.41 7.08 2jq6A5 HIS 129 HA -0.05 0.21 0.61 -0.75 4.63 4.64 2jq6A5 HIS 129 HB2 0.01 0.05 0.21 -0.04 3.26 3.50 2jq6A5 HIS 129 HB3 -0.03 -0.00 0.04 -0.04 3.20 3.17 2jq6A5 HIS 129 HD2 -0.03 0.00 -0.00 -0.04 6.97 6.89 2jq6A5 HIS 129 HE1 -0.03 0.04 -0.05 -0.04 7.75 7.66 2jq6A5 LEU 130 H -0.55 0.29 -0.68 -0.55 8.37 6.89 2jq6A5 LEU 130 HA -3.44 -0.02 0.36 -0.75 4.35 0.50 2jq6A5 LEU 130 HB2 -0.54 -0.09 -0.19 -0.04 1.64 0.77 2jq6A5 LEU 130 HB3 -0.65 0.08 0.09 -0.04 1.64 1.11 2jq6A5 LEU 130 HG -0.66 -0.08 0.12 -0.04 1.64 0.97 2jq6A5 LEU 130 HD13 0.17 0.05 0.02 -0.04 0.93 1.14 2jq6A5 LEU 130 HD23 0.04 0.01 0.02 -0.04 0.89 0.93 2jq6A5 VAL 131 H -0.51 0.14 -0.16 -0.55 8.24 7.16 2jq6A5 VAL 131 HA -0.36 0.26 0.78 -0.75 4.13 4.05 2jq6A5 VAL 131 HB -0.23 0.08 -0.12 -0.04 2.12 1.80 2jq6A5 VAL 131 HG13 -0.08 0.05 0.08 -0.04 0.97 0.98 2jq6A5 VAL 131 HG23 -0.10 0.01 -0.11 -0.04 0.95 0.71 2jq6A5 PRO 132 HA 0.48 0.08 0.41 -0.51 4.44 4.90 2jq6A5 PRO 132 HB2 0.07 -0.12 0.09 -0.04 2.28 2.28 2jq6A5 PRO 132 HB3 0.19 -0.02 0.03 -0.04 2.02 2.18 2jq6A5 PRO 132 HG2 0.04 0.00 0.14 -0.04 2.03 2.17 2jq6A5 PRO 132 HG3 0.29 0.09 0.11 -0.04 2.03 2.48 2jq6A5 PRO 132 HD2 -0.06 0.08 0.21 -0.04 3.68 3.86 2jq6A5 PRO 132 HD3 -0.19 0.46 0.35 -0.04 3.65 4.23 2jq6A5 PRO 133 HA 0.04 0.14 0.37 -0.51 4.44 4.48 2jq6A5 PRO 133 HB2 0.04 0.06 0.09 -0.04 2.28 2.43 2jq6A5 PRO 133 HB3 0.07 0.10 0.20 -0.04 2.02 2.35 2jq6A5 PRO 133 HG2 0.05 -0.03 0.08 -0.04 2.03 2.09 2jq6A5 PRO 133 HG3 0.09 0.08 0.13 -0.04 2.03 2.29 2jq6A5 PRO 133 HD2 0.15 -0.03 0.23 -0.04 3.68 3.99 2jq6A5 PRO 133 HD3 0.27 0.34 0.31 -0.04 3.65 4.53 2jq6A5 SER 134 H 0.04 0.07 -0.26 -0.55 8.46 7.75 2jq6A5 SER 134 HA 0.01 0.20 0.44 -0.75 4.49 4.39 2jq6A5 SER 134 HB2 -0.01 -0.10 0.01 -0.04 3.95 3.81 2jq6A5 SER 134 HB3 -0.01 0.05 0.10 -0.04 3.93 4.03 2jq6A5 LYS 135 H 0.01 0.19 -0.45 -0.55 8.42 7.62 2jq6A5 LYS 135 HA -0.01 0.20 0.81 -0.75 4.32 4.57 2jq6A5 LYS 135 HB2 -0.02 0.05 -0.01 -0.04 1.87 1.85 2jq6A5 LYS 135 HB3 -0.02 -0.07 0.01 -0.04 1.79 1.68 2jq6A5 LYS 135 HG2 0.00 0.50 0.04 -0.04 1.46 1.96 2jq6A5 LYS 135 HG3 -0.02 -0.08 0.01 -0.04 1.46 1.33 2jq6A5 LYS 135 HD2 -0.00 -0.06 -0.38 -0.04 1.69 1.20 2jq6A5 LYS 135 HD3 0.03 -0.11 -0.15 -0.04 1.68 1.41 2jq6A5 LYS 135 HE2 -0.02 -0.16 -0.08 -0.04 2.99 2.68 2jq6A5 LYS 135 HE3 -0.01 0.09 -0.03 -0.04 2.99 3.00 2jq6A5 ARG 136 H 0.01 -0.03 -0.32 -0.55 8.46 7.57 2jq6A5 ARG 136 HA -0.00 0.12 0.87 -0.75 4.34 4.57 2jq6A5 ARG 136 HB2 0.02 0.02 0.19 -0.04 1.90 2.08 2jq6A5 ARG 136 HB3 0.01 -0.03 0.01 -0.04 1.80 1.75 2jq6A5 ARG 136 HG2 0.01 0.27 -0.17 -0.04 1.67 1.73 2jq6A5 ARG 136 HG3 -0.01 -0.02 -0.15 -0.04 1.67 1.44 2jq6A5 ARG 136 HD2 -0.02 -0.05 -0.59 -0.04 3.22 2.52 2jq6A5 ARG 136 HD3 -0.04 -0.01 -0.16 -0.04 3.22 2.97 2jq6A5 ARG 137 H 0.00 0.31 0.09 -0.55 8.46 8.31 2jq6A5 ARG 137 HA 0.04 0.08 0.48 -0.75 4.34 4.19 2jq6A5 ARG 137 HB2 0.02 0.02 -0.07 -0.04 1.90 1.83 2jq6A5 ARG 137 HB3 0.02 0.12 -0.06 -0.04 1.80 1.84 2jq6A5 ARG 137 HG2 -0.00 -0.03 -0.07 -0.04 1.67 1.53 2jq6A5 ARG 137 HG3 0.00 -0.01 -0.16 -0.04 1.67 1.47 2jq6A5 ARG 137 HD2 0.00 -0.11 -0.94 -0.04 3.22 2.14 2jq6A5 ARG 137 HD3 -0.00 0.02 -0.22 -0.04 3.22 2.97 2jq6A5 HIS 138 H 0.11 0.17 0.10 -0.55 8.41 8.24 2jq6A5 HIS 138 HA -0.01 0.09 0.71 -0.75 4.63 4.67 2jq6A5 HIS 138 HB2 -0.00 -0.00 0.06 -0.04 3.26 3.27 2jq6A5 HIS 138 HB3 -0.00 0.03 0.13 -0.04 3.20 3.32 2jq6A5 HIS 138 HD2 -0.01 0.01 -0.00 -0.04 6.97 6.93 2jq6A5 HIS 138 HE1 -0.00 0.02 -0.04 -0.04 7.75 7.68 2jq6A5 GLU 139 H -0.29 0.16 0.10 -0.55 8.60 8.03 2jq6A5 GLU 139 HA 0.00 0.22 0.64 -0.75 4.29 4.40 2jq6A5 GLU 139 HB2 -0.04 0.01 0.07 -0.04 2.09 2.08 2jq6A5 GLU 139 HB3 -0.05 0.05 0.00 -0.04 1.99 1.95 2jq6A5 GLU 139 HG2 -0.18 0.00 0.12 -0.04 2.34 2.24 2jq6A5 GLU 139 HG3 -0.15 -0.01 0.07 -0.04 2.34 2.21