============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 8 1.000 29.043 4.763 13.345 -99.200 -91.000 HIS 12 0.900 32.719 2.274 10.602 -99.200 -91.000 TYR 25 0.840 28.795 -2.042 -0.389 -99.200 -91.000 PHE 46 1.000 31.317 1.113 3.895 -99.200 -91.000 HIS 48 0.900 24.562 -2.360 3.622 -99.200 -91.000 TYR 73 0.840 26.046 2.064 25.023 -99.200 -91.000 TYR 76 0.840 18.550 -4.403 23.661 -99.200 -91.000 TYR 92 0.840 48.196 4.337 -1.131 -99.200 -91.000 TYR 97 0.840 39.406 -2.551 0.840 -99.200 -91.000 HIS 105 0.900 22.255 -9.639 17.684 -99.200 -91.000 TYR 115 0.840 26.264 7.800 25.056 -99.200 -91.000 HIS 119 0.900 35.607 5.841 18.215 -99.200 -91.000 PHE 120 1.000 30.673 -2.012 13.069 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3d6qA1 LYS 1 HA 0.01 -0.06 0.20 -0.75 4.32 3.71 3d6qA1 LYS 1 HB2 0.01 0.02 -0.04 -0.04 1.87 1.83 3d6qA1 LYS 1 HB3 0.01 -0.00 0.04 -0.04 1.79 1.79 3d6qA1 LYS 1 HG2 0.01 -0.01 0.01 -0.04 1.46 1.43 3d6qA1 LYS 1 HG3 0.01 -0.03 -0.16 -0.04 1.46 1.24 3d6qA1 LYS 1 HD2 0.01 0.02 -0.05 -0.04 1.69 1.63 3d6qA1 LYS 1 HD3 0.01 0.00 -0.01 -0.04 1.68 1.64 3d6qA1 LYS 1 HE2 0.01 0.01 -0.01 -0.04 2.99 2.95 3d6qA1 LYS 1 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.94 3d6qA1 GLU 2 H 0.01 0.10 0.08 -0.55 8.60 8.24 3d6qA1 GLU 2 HA 0.01 0.01 0.49 -0.75 4.29 4.06 3d6qA1 GLU 2 HB2 0.01 0.02 0.10 -0.04 2.09 2.17 3d6qA1 GLU 2 HB3 0.02 -0.00 0.13 -0.04 1.99 2.09 3d6qA1 GLU 2 HG2 0.02 0.15 -0.16 -0.04 2.34 2.31 3d6qA1 GLU 2 HG3 0.02 -0.05 -0.04 -0.04 2.34 2.23 3d6qA1 THR 3 H 0.02 0.11 0.24 -0.55 8.28 8.10 3d6qA1 THR 3 HA 0.01 0.18 0.59 -0.75 4.39 4.42 3d6qA1 THR 3 HB 0.01 -0.06 0.18 -0.04 4.32 4.41 3d6qA1 THR 3 HG23 0.01 0.07 0.09 -0.04 1.22 1.35 3d6qA1 ALA 4 H 0.01 0.19 0.18 -0.55 8.40 8.23 3d6qA1 ALA 4 HA 0.03 0.14 0.50 -0.75 4.34 4.26 3d6qA1 ALA 4 HB3 -0.04 0.03 0.12 -0.04 1.41 1.49 3d6qA1 ALA 5 H -0.01 0.06 -0.08 -0.55 8.40 7.82 3d6qA1 ALA 5 HA 0.00 0.35 0.51 -0.75 4.34 4.45 3d6qA1 ALA 5 HB3 -0.02 0.01 0.04 -0.04 1.41 1.40 3d6qA1 ALA 6 H 0.03 0.02 -0.24 -0.55 8.40 7.66 3d6qA1 ALA 6 HA 0.06 0.05 0.48 -0.75 4.34 4.18 3d6qA1 ALA 6 HB3 0.03 0.03 0.10 -0.04 1.41 1.52 3d6qA1 LYS 7 H 0.05 0.52 -0.20 -0.55 8.42 8.24 3d6qA1 LYS 7 HA 0.02 0.03 0.43 -0.75 4.32 4.05 3d6qA1 LYS 7 HB2 0.04 0.03 0.06 -0.04 1.87 1.95 3d6qA1 LYS 7 HB3 0.07 0.12 0.18 -0.04 1.79 2.12 3d6qA1 LYS 7 HG2 0.04 0.00 -0.12 -0.04 1.46 1.34 3d6qA1 LYS 7 HG3 0.01 -0.01 0.05 -0.04 1.46 1.48 3d6qA1 LYS 7 HD2 0.04 -0.01 -0.00 -0.04 1.69 1.68 3d6qA1 LYS 7 HD3 0.08 0.00 0.02 -0.04 1.68 1.74 3d6qA1 LYS 7 HE2 0.05 0.00 0.00 -0.04 2.99 3.00 3d6qA1 LYS 7 HE3 0.02 0.02 0.01 -0.04 2.99 3.00 3d6qA1 PHE 8 H 0.20 0.56 -0.14 -0.55 8.34 8.40 3d6qA1 PHE 8 HA 0.14 0.00 0.36 -0.75 4.62 4.37 3d6qA1 PHE 8 HB2 0.03 0.01 -0.09 -0.04 3.15 3.07 3d6qA1 PHE 8 HB3 0.02 0.22 0.12 -0.04 3.06 3.38 3d6qA1 PHE 8 HD2 0.10 -0.00 -0.43 -0.04 7.28 6.90 3d6qA1 PHE 8 HE2 0.06 -0.03 -0.28 -0.04 7.38 7.09 3d6qA1 PHE 8 HZ 0.13 -0.01 -0.14 -0.04 7.32 7.26 3d6qA1 GLU 9 H 0.20 0.46 -0.17 -0.55 8.60 8.55 3d6qA1 GLU 9 HA 0.10 -0.06 0.46 -0.75 4.29 4.04 3d6qA1 GLU 9 HB2 0.08 0.13 0.20 -0.04 2.09 2.46 3d6qA1 GLU 9 HB3 0.07 -0.06 0.06 -0.04 1.99 2.03 3d6qA1 GLU 9 HG2 0.20 -0.08 0.04 -0.04 2.34 2.46 3d6qA1 GLU 9 HG3 0.18 0.26 0.08 -0.04 2.34 2.82 3d6qA1 ARG 10 H 0.01 0.54 -0.10 -0.55 8.46 8.35 3d6qA1 ARG 10 HA 0.00 0.00 0.44 -0.75 4.34 4.03 3d6qA1 ARG 10 HB2 -0.00 -0.08 0.12 -0.04 1.90 1.91 3d6qA1 ARG 10 HB3 -0.03 0.06 0.19 -0.04 1.80 1.99 3d6qA1 ARG 10 HG2 -0.03 0.12 -0.14 -0.04 1.67 1.58 3d6qA1 ARG 10 HG3 -0.01 -0.08 0.09 -0.04 1.67 1.64 3d6qA1 ARG 10 HD2 -0.01 0.12 -0.02 -0.04 3.22 3.26 3d6qA1 ARG 10 HD3 -0.00 -0.10 0.01 -0.04 3.22 3.08 3d6qA1 GLN 11 H -0.19 0.53 -0.09 -0.55 8.47 8.17 3d6qA1 GLN 11 HA -0.29 0.10 0.46 -0.75 4.36 3.88 3d6qA1 GLN 11 HB2 -0.66 0.01 0.10 -0.04 2.15 1.56 3d6qA1 GLN 11 HB3 -0.93 -0.08 0.05 -0.04 2.02 1.02 3d6qA1 GLN 11 HG2 -0.19 0.02 -0.01 -0.04 2.40 2.18 3d6qA1 GLN 11 HG3 -0.14 0.13 0.07 -0.04 2.39 2.41 3d6qA1 GLN 11 HE21 0.05 -0.06 0.01 -0.04 6.97 6.94 3d6qA1 GLN 11 HE22 -0.17 0.02 -0.02 -0.04 7.69 7.48 3d6qA1 HIS 12 H -0.34 0.34 -0.14 -0.55 8.41 7.72 3d6qA1 HIS 12 HA -0.59 0.38 1.12 -0.75 4.63 4.79 3d6qA1 HIS 12 HB2 -1.39 0.07 0.01 -0.04 3.26 1.92 3d6qA1 HIS 12 HB3 -0.57 -0.13 0.09 -0.04 3.20 2.55 3d6qA1 HIS 12 HD2 -0.40 -0.02 -0.05 -0.04 6.97 6.46 3d6qA1 HIS 12 HE1 -0.24 -0.05 0.08 -0.04 7.75 7.50 3d6qA1 MET 13 H -0.04 0.50 0.14 -0.55 8.47 8.52 3d6qA1 MET 13 HA 0.06 0.10 1.02 -0.75 4.52 4.94 3d6qA1 MET 13 HB2 0.06 0.24 0.30 -0.04 2.15 2.71 3d6qA1 MET 13 HB3 0.08 -0.13 0.07 -0.04 2.03 2.01 3d6qA1 MET 13 HG2 0.12 0.04 -0.09 -0.04 2.63 2.65 3d6qA1 MET 13 HG3 0.17 -0.08 0.03 -0.04 2.56 2.65 3d6qA1 MET 13 HE3 0.10 -0.02 -0.10 -0.04 2.10 2.05 3d6qA1 ASP 14 H 0.07 0.70 0.16 -0.55 8.40 8.79 3d6qA1 ASP 14 HA 0.08 0.09 0.46 -0.75 4.63 4.50 3d6qA1 ASP 14 HB2 0.01 0.16 -0.10 -0.04 2.71 2.74 3d6qA1 ASP 14 HB3 0.19 0.00 -0.04 -0.04 2.70 2.82 3d6qA1 SER 15 H 0.08 0.14 0.03 -0.55 8.46 8.16 3d6qA1 SER 15 HA 0.11 0.13 0.33 -0.75 4.49 4.31 3d6qA1 SER 15 HB2 0.05 -0.02 0.01 -0.04 3.95 3.95 3d6qA1 SER 15 HB3 0.06 -0.06 -0.05 -0.04 3.93 3.84 3d6qA1 SER 16 H 0.07 0.02 -0.41 -0.55 8.46 7.59 3d6qA1 SER 16 HA 0.03 0.05 0.21 -0.75 4.49 4.01 3d6qA1 SER 16 HB2 0.03 0.01 -0.03 -0.04 3.95 3.92 3d6qA1 SER 16 HB3 0.01 0.00 -0.04 -0.04 3.93 3.86 3d6qA1 THR 17 H 0.06 0.23 -0.24 -0.55 8.28 7.78 3d6qA1 THR 17 HA -0.05 0.16 0.92 -0.75 4.39 4.67 3d6qA1 THR 17 HB -0.05 0.00 -0.06 -0.04 4.32 4.17 3d6qA1 THR 17 HG23 -0.30 0.02 -0.13 -0.04 1.22 0.77 3d6qA1 SER 18 H -0.09 0.06 0.08 -0.55 8.46 7.96 3d6qA1 SER 18 HA -0.03 0.20 0.42 -0.75 4.49 4.33 3d6qA1 SER 18 HB2 -0.07 -0.12 0.11 -0.04 3.95 3.83 3d6qA1 SER 18 HB3 -0.04 0.03 0.03 -0.04 3.93 3.92 3d6qA1 ALA 19 H -0.24 -0.08 -0.26 -0.55 8.40 7.27 3d6qA1 ALA 19 HA -0.33 0.16 0.32 -0.75 4.34 3.74 3d6qA1 ALA 19 HB3 -0.07 0.03 -0.05 -0.04 1.41 1.28 3d6qA1 ALA 20 H -0.12 0.12 0.03 -0.55 8.40 7.88 3d6qA1 ALA 20 HA -0.09 0.07 0.32 -0.75 4.34 3.88 3d6qA1 ALA 20 HB3 -0.09 -0.02 0.03 -0.04 1.41 1.29 3d6qA1 SER 21 H -0.21 -0.07 0.03 -0.55 8.46 7.66 3d6qA1 SER 21 HA -0.23 -0.12 0.41 -0.75 4.49 3.80 3d6qA1 SER 21 HB2 -0.28 0.19 0.16 -0.04 3.95 3.97 3d6qA1 SER 21 HB3 -0.49 -0.09 0.05 -0.04 3.93 3.36 3d6qA1 SER 22 H 0.04 0.04 0.10 -0.55 8.46 8.10 3d6qA1 SER 22 HA 0.00 0.17 0.42 -0.75 4.49 4.33 3d6qA1 SER 22 HB2 0.02 0.04 0.17 -0.04 3.95 4.14 3d6qA1 SER 22 HB3 0.02 0.07 0.13 -0.04 3.93 4.10 3d6qA1 SER 23 H 0.02 0.18 0.19 -0.55 8.46 8.30 3d6qA1 SER 23 HA 0.05 0.16 0.55 -0.75 4.49 4.50 3d6qA1 SER 23 HB2 0.03 0.05 0.13 -0.04 3.95 4.12 3d6qA1 SER 23 HB3 0.02 0.06 0.19 -0.04 3.93 4.16 3d6qA1 ASN 24 H 0.05 -0.01 -0.40 -0.55 8.53 7.62 3d6qA1 ASN 24 HA 0.04 0.18 0.59 -0.75 4.76 4.82 3d6qA1 ASN 24 HB2 0.03 -0.03 -0.03 -0.04 2.88 2.81 3d6qA1 ASN 24 HB3 0.01 0.03 0.04 -0.04 2.79 2.83 3d6qA1 ASN 24 HD21 0.01 0.05 -0.01 -0.04 7.03 7.04 3d6qA1 ASN 24 HD22 0.01 -0.01 -0.00 -0.04 7.74 7.70 3d6qA1 TYR 25 H 0.16 0.60 -0.40 -0.55 8.29 8.09 3d6qA1 TYR 25 HA -0.05 -0.01 0.15 -0.75 4.56 3.90 3d6qA1 TYR 25 HB2 -0.03 -0.18 0.07 -0.04 3.06 2.87 3d6qA1 TYR 25 HB3 -0.01 0.13 0.02 -0.04 2.98 3.08 3d6qA1 TYR 25 HD2 -0.04 -0.05 -0.12 -0.04 7.15 6.90 3d6qA1 TYR 25 HE2 -0.04 0.02 -0.11 -0.04 6.85 6.68 3d6qA1 CYS 26 H 0.18 0.20 -0.20 -0.55 8.50 8.14 3d6qA1 CYS 26 HA -0.11 0.07 0.29 -0.75 4.58 4.07 3d6qA1 CYS 26 HB2 0.15 0.03 -0.20 -0.04 2.97 2.91 3d6qA1 CYS 26 HB3 -0.04 0.03 -0.17 -0.04 2.97 2.75 3d6qA1 ASN 27 H 0.08 0.15 -0.21 -0.55 8.53 8.00 3d6qA1 ASN 27 HA 0.18 0.07 0.39 -0.75 4.76 4.65 3d6qA1 ASN 27 HB2 0.04 0.10 0.13 -0.04 2.88 3.10 3d6qA1 ASN 27 HB3 0.05 0.04 0.04 -0.04 2.79 2.88 3d6qA1 ASN 27 HD21 0.06 0.00 0.09 -0.04 7.03 7.14 3d6qA1 ASN 27 HD22 0.04 -0.02 0.07 -0.04 7.74 7.79 3d6qA1 GLN 28 H -0.08 0.44 -0.26 -0.55 8.47 8.01 3d6qA1 GLN 28 HA -0.07 0.07 0.45 -0.75 4.36 4.06 3d6qA1 GLN 28 HB2 -0.17 0.06 0.06 -0.04 2.15 2.06 3d6qA1 GLN 28 HB3 -0.12 -0.03 -0.02 -0.04 2.02 1.81 3d6qA1 GLN 28 HG2 -0.05 0.00 -0.03 -0.04 2.40 2.29 3d6qA1 GLN 28 HG3 -0.04 0.06 -0.02 -0.04 2.39 2.36 3d6qA1 GLN 28 HE21 -0.01 -0.04 -0.05 -0.04 6.97 6.82 3d6qA1 GLN 28 HE22 -0.02 0.02 -0.04 -0.04 7.69 7.62 3d6qA1 MET 29 H -0.37 0.66 0.06 -0.55 8.47 8.28 3d6qA1 MET 29 HA -0.34 0.01 0.37 -0.75 4.52 3.80 3d6qA1 MET 29 HB2 -0.74 0.02 0.03 -0.04 2.15 1.41 3d6qA1 MET 29 HB3 -1.09 0.06 -0.09 -0.04 2.03 0.86 3d6qA1 MET 29 HG2 -0.97 0.01 0.02 -0.04 2.63 1.65 3d6qA1 MET 29 HG3 -2.11 -0.05 -0.09 -0.04 2.56 0.28 3d6qA1 MET 29 HE3 -0.72 0.02 -0.06 -0.04 2.10 1.29 3d6qA1 MET 30 H -0.19 0.69 -0.08 -0.55 8.47 8.33 3d6qA1 MET 30 HA -0.03 0.08 0.34 -0.75 4.52 4.15 3d6qA1 MET 30 HB2 -0.26 0.09 -0.04 -0.04 2.15 1.90 3d6qA1 MET 30 HB3 -0.24 -0.02 -0.14 -0.04 2.03 1.58 3d6qA1 MET 30 HG2 -0.38 0.02 -0.01 -0.04 2.63 2.21 3d6qA1 MET 30 HG3 -1.76 -0.05 -0.20 -0.04 2.56 0.51 3d6qA1 MET 30 HE3 -0.21 0.02 -0.15 -0.04 2.10 1.72 3d6qA1 LYS 31 H -0.06 0.32 -0.39 -0.55 8.42 7.74 3d6qA1 LYS 31 HA 0.00 -0.04 0.48 -0.75 4.32 4.01 3d6qA1 LYS 31 HB2 0.00 0.09 0.13 -0.04 1.87 2.06 3d6qA1 LYS 31 HB3 -0.04 0.13 0.19 -0.04 1.79 2.03 3d6qA1 LYS 31 HG2 -0.02 -0.02 -0.16 -0.04 1.46 1.22 3d6qA1 LYS 31 HG3 -0.01 -0.02 0.03 -0.04 1.46 1.42 3d6qA1 LYS 31 HD2 -0.01 0.02 0.02 -0.04 1.69 1.68 3d6qA1 LYS 31 HD3 -0.03 -0.01 0.02 -0.04 1.68 1.62 3d6qA1 LYS 31 HE2 -0.02 -0.02 -0.03 -0.04 2.99 2.88 3d6qA1 LYS 31 HE3 -0.03 0.01 -0.00 -0.04 2.99 2.93 3d6qA1 SER 32 H -0.09 0.59 0.03 -0.55 8.46 8.46 3d6qA1 SER 32 HA -0.04 0.03 0.34 -0.75 4.49 4.06 3d6qA1 SER 32 HB2 -0.07 -0.05 0.07 -0.04 3.95 3.87 3d6qA1 SER 32 HB3 -0.08 -0.03 0.11 -0.04 3.93 3.89 3d6qA1 ARG 33 H -0.05 0.52 -0.26 -0.55 8.46 8.12 3d6qA1 ARG 33 HA -0.02 0.10 0.70 -0.75 4.34 4.37 3d6qA1 ARG 33 HB2 0.07 0.03 0.05 -0.04 1.90 2.00 3d6qA1 ARG 33 HB3 0.03 0.08 0.13 -0.04 1.80 2.00 3d6qA1 ARG 33 HG2 -0.10 -0.07 0.03 -0.04 1.67 1.49 3d6qA1 ARG 33 HG3 0.17 0.06 0.03 -0.04 1.67 1.89 3d6qA1 ARG 33 HD2 0.01 0.09 0.14 -0.04 3.22 3.42 3d6qA1 ARG 33 HD3 -0.03 -0.04 -0.09 -0.04 3.22 3.02 3d6qA1 ASN 34 H -0.02 0.38 -0.56 -0.55 8.53 7.78 3d6qA1 ASN 34 HA 0.00 0.02 0.34 -0.75 4.76 4.38 3d6qA1 ASN 34 HB2 -0.00 0.16 0.03 -0.04 2.88 3.03 3d6qA1 ASN 34 HB3 0.01 -0.11 0.18 -0.04 2.79 2.82 3d6qA1 ASN 34 HD21 -0.01 -0.01 -0.05 -0.04 7.03 6.92 3d6qA1 ASN 34 HD22 -0.01 0.05 -0.22 -0.04 7.74 7.53 3d6qA1 LEU 35 H -0.00 0.63 0.01 -0.55 8.37 8.46 3d6qA1 LEU 35 HA -0.00 0.14 0.85 -0.75 4.35 4.58 3d6qA1 LEU 35 HB2 -0.04 0.03 0.08 -0.04 1.64 1.67 3d6qA1 LEU 35 HB3 -0.04 -0.09 0.16 -0.04 1.64 1.63 3d6qA1 LEU 35 HG -0.02 0.02 -0.28 -0.04 1.64 1.32 3d6qA1 LEU 35 HD13 -0.15 -0.01 -0.02 -0.04 0.93 0.71 3d6qA1 LEU 35 HD23 -0.08 0.01 -0.15 -0.04 0.89 0.62 3d6qA1 THR 36 H 0.05 0.09 -0.13 -0.55 8.28 7.74 3d6qA1 THR 36 HA 0.15 0.40 1.02 -0.75 4.39 5.20 3d6qA1 THR 36 HB 0.12 -0.03 0.12 -0.04 4.32 4.50 3d6qA1 THR 36 HG23 0.17 0.02 -0.35 -0.04 1.22 1.02 3d6qA1 LYS 37 H 0.08 0.11 -0.13 -0.55 8.42 7.93 3d6qA1 LYS 37 HA 0.13 0.16 0.56 -0.75 4.32 4.42 3d6qA1 LYS 37 HB2 0.04 -0.01 0.06 -0.04 1.87 1.92 3d6qA1 LYS 37 HB3 0.05 0.00 0.09 -0.04 1.79 1.89 3d6qA1 LYS 37 HG2 0.07 0.02 -0.08 -0.04 1.46 1.43 3d6qA1 LYS 37 HG3 0.04 -0.00 0.02 -0.04 1.46 1.48 3d6qA1 LYS 37 HD2 0.02 0.01 0.01 -0.04 1.69 1.70 3d6qA1 LYS 37 HD3 0.03 -0.00 -0.03 -0.04 1.68 1.64 3d6qA1 LYS 37 HE2 0.03 -0.00 -0.04 -0.04 2.99 2.95 3d6qA1 LYS 37 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.96 3d6qA1 ASP 38 H 0.06 0.07 0.03 -0.55 8.40 8.00 3d6qA1 ASP 38 HA 0.01 0.11 0.53 -0.75 4.63 4.52 3d6qA1 ASP 38 HB2 -0.00 -0.00 0.04 -0.04 2.71 2.70 3d6qA1 ASP 38 HB3 -0.03 0.01 -0.00 -0.04 2.70 2.63 3d6qA1 ARG 39 H 0.05 0.22 -0.16 -0.55 8.46 8.01 3d6qA1 ARG 39 HA -0.47 0.11 0.32 -0.75 4.34 3.54 3d6qA1 ARG 39 HB2 -0.09 -0.01 0.02 -0.04 1.90 1.77 3d6qA1 ARG 39 HB3 -0.15 0.11 -0.19 -0.04 1.80 1.53 3d6qA1 ARG 39 HG2 -0.03 -0.10 -0.29 -0.04 1.67 1.22 3d6qA1 ARG 39 HG3 0.01 0.01 -0.68 -0.04 1.67 0.98 3d6qA1 ARG 39 HD2 -0.02 0.09 -0.13 -0.04 3.22 3.12 3d6qA1 ARG 39 HD3 -0.03 -0.02 -0.12 -0.04 3.22 3.01 3d6qA1 CYS 40 H 0.08 0.13 0.01 -0.55 8.50 8.17 3d6qA1 CYS 40 HA 0.20 0.16 0.82 -0.75 4.58 5.01 3d6qA1 CYS 40 HB2 0.04 0.01 0.06 -0.04 2.97 3.04 3d6qA1 CYS 40 HB3 0.05 0.06 -0.07 -0.04 2.97 2.97 3d6qA1 LYS 41 H 0.14 0.57 0.13 -0.55 8.42 8.71 3d6qA1 LYS 41 HA 0.06 0.02 0.46 -0.75 4.32 4.10 3d6qA1 LYS 41 HB2 0.03 0.04 0.16 -0.04 1.87 2.05 3d6qA1 LYS 41 HB3 0.04 -0.02 0.10 -0.04 1.79 1.88 3d6qA1 LYS 41 HG2 0.01 -0.02 -0.25 -0.04 1.46 1.16 3d6qA1 LYS 41 HG3 0.02 -0.03 0.06 -0.04 1.46 1.46 3d6qA1 LYS 41 HD2 -0.04 -0.02 0.04 -0.04 1.69 1.63 3d6qA1 LYS 41 HD3 -0.10 -0.00 -0.01 -0.04 1.68 1.52 3d6qA1 LYS 41 HE2 -0.02 0.23 0.12 -0.04 2.99 3.28 3d6qA1 LYS 41 HE3 0.00 0.00 0.06 -0.04 2.99 3.01 3d6qA1 PRO 42 HA 0.09 0.04 0.33 -0.51 4.44 4.39 3d6qA1 PRO 42 HB2 0.04 0.01 0.06 -0.04 2.28 2.34 3d6qA1 PRO 42 HB3 0.03 0.01 0.11 -0.04 2.02 2.13 3d6qA1 PRO 42 HG2 0.02 0.00 0.11 -0.04 2.03 2.13 3d6qA1 PRO 42 HG3 0.02 0.08 0.13 -0.04 2.03 2.22 3d6qA1 PRO 42 HD2 0.04 0.07 0.22 -0.04 3.68 3.96 3d6qA1 PRO 42 HD3 0.04 0.13 0.29 -0.04 3.65 4.07 3d6qA1 VAL 43 H 0.06 0.22 -0.03 -0.55 8.24 7.93 3d6qA1 VAL 43 HA 0.08 0.33 1.01 -0.75 4.13 4.80 3d6qA1 VAL 43 HB 0.04 -0.04 0.07 -0.04 2.12 2.15 3d6qA1 VAL 43 HG13 0.02 -0.01 -0.13 -0.04 0.97 0.81 3d6qA1 VAL 43 HG23 0.05 -0.02 -0.15 -0.04 0.95 0.79 3d6qA1 ASN 44 H -0.03 0.56 0.29 -0.55 8.53 8.80 3d6qA1 ASN 44 HA -0.11 0.07 0.62 -0.75 4.76 4.59 3d6qA1 ASN 44 HB2 -0.15 0.03 -0.29 -0.04 2.88 2.44 3d6qA1 ASN 44 HB3 -0.27 -0.06 -0.06 -0.04 2.79 2.36 3d6qA1 ASN 44 HD21 -1.23 0.76 0.06 -0.04 7.03 6.58 3d6qA1 ASN 44 HD22 -1.12 -0.20 -0.26 -0.04 7.74 6.12 3d6qA1 THR 45 H -0.33 0.21 0.16 -0.55 8.28 7.77 3d6qA1 THR 45 HA -0.26 0.28 1.08 -0.75 4.39 4.72 3d6qA1 THR 45 HB -1.52 -0.02 0.01 -0.04 4.32 2.75 3d6qA1 THR 45 HG23 -0.39 -0.00 -0.27 -0.04 1.22 0.52 3d6qA1 PHE 46 H -0.04 0.61 0.35 -0.55 8.34 8.70 3d6qA1 PHE 46 HA -0.17 0.31 0.86 -0.75 4.62 4.86 3d6qA1 PHE 46 HB2 0.01 -0.08 0.05 -0.04 3.15 3.09 3d6qA1 PHE 46 HB3 -0.08 -0.02 -0.19 -0.04 3.06 2.72 3d6qA1 PHE 46 HD2 -0.00 -0.03 -0.31 -0.04 7.28 6.89 3d6qA1 PHE 46 HE2 -0.17 0.04 -0.21 -0.04 7.38 7.00 3d6qA1 PHE 46 HZ -0.20 0.01 -0.26 -0.04 7.32 6.84 3d6qA1 VAL 47 H -0.04 0.76 0.33 -0.55 8.24 8.74 3d6qA1 VAL 47 HA -0.15 0.18 0.96 -0.75 4.13 4.36 3d6qA1 VAL 47 HB 0.07 -0.03 0.16 -0.04 2.12 2.28 3d6qA1 VAL 47 HG13 0.09 -0.03 -0.13 -0.04 0.97 0.85 3d6qA1 VAL 47 HG23 0.12 0.03 -0.12 -0.04 0.95 0.95 3d6qA1 HIS 48 H -0.11 0.85 0.23 -0.55 8.41 8.84 3d6qA1 HIS 48 HA 0.05 0.21 0.58 -0.75 4.63 4.72 3d6qA1 HIS 48 HB2 0.00 -0.04 0.16 -0.04 3.26 3.35 3d6qA1 HIS 48 HB3 -0.00 0.32 0.13 -0.04 3.20 3.60 3d6qA1 HIS 48 HD2 -0.05 -0.06 -0.42 -0.04 6.97 6.39 3d6qA1 HIS 48 HE1 -0.03 -0.09 -0.16 -0.04 7.75 7.42 3d6qA1 GLU 49 H 0.08 0.33 -0.23 -0.55 8.60 8.23 3d6qA1 GLU 49 HA 0.07 0.16 0.68 -0.75 4.29 4.44 3d6qA1 GLU 49 HB2 0.07 0.01 -0.08 -0.04 2.09 2.05 3d6qA1 GLU 49 HB3 0.06 -0.10 0.12 -0.04 1.99 2.03 3d6qA1 GLU 49 HG2 0.07 0.02 -0.42 -0.04 2.34 1.97 3d6qA1 GLU 49 HG3 0.06 0.00 -0.05 -0.04 2.34 2.31 3d6qA1 SER 50 H 0.05 0.12 0.14 -0.55 8.46 8.23 3d6qA1 SER 50 HA 0.05 0.14 0.54 -0.75 4.49 4.47 3d6qA1 SER 50 HB2 0.03 -0.00 0.16 -0.04 3.95 4.10 3d6qA1 SER 50 HB3 0.04 0.14 0.15 -0.04 3.93 4.21 3d6qA1 LEU 51 H 0.05 0.19 0.20 -0.55 8.37 8.27 3d6qA1 LEU 51 HA 0.08 0.15 0.51 -0.75 4.35 4.33 3d6qA1 LEU 51 HB2 0.06 0.06 0.16 -0.04 1.64 1.88 3d6qA1 LEU 51 HB3 0.04 -0.03 0.13 -0.04 1.64 1.74 3d6qA1 LEU 51 HG 0.04 -0.01 -0.14 -0.04 1.64 1.48 3d6qA1 LEU 51 HD13 0.10 0.01 0.05 -0.04 0.93 1.06 3d6qA1 LEU 51 HD23 0.04 0.02 -0.00 -0.04 0.89 0.91 3d6qA1 ALA 52 H 0.03 0.08 -0.10 -0.55 8.40 7.87 3d6qA1 ALA 52 HA 0.01 0.12 0.42 -0.75 4.34 4.14 3d6qA1 ALA 52 HB3 0.02 0.02 0.05 -0.04 1.41 1.46 3d6qA1 ASP 53 H 0.04 0.02 -0.34 -0.55 8.40 7.57 3d6qA1 ASP 53 HA 0.03 0.09 0.36 -0.75 4.63 4.35 3d6qA1 ASP 53 HB2 0.04 0.01 0.10 -0.04 2.71 2.82 3d6qA1 ASP 53 HB3 0.04 0.06 -0.02 -0.04 2.70 2.74 3d6qA1 VAL 54 H 0.05 0.41 -0.22 -0.55 8.24 7.93 3d6qA1 VAL 54 HA 0.05 0.06 0.46 -0.75 4.13 3.94 3d6qA1 VAL 54 HB 0.12 0.04 0.10 -0.04 2.12 2.33 3d6qA1 VAL 54 HG13 0.21 0.00 -0.12 -0.04 0.97 1.02 3d6qA1 VAL 54 HG23 0.12 0.03 -0.10 -0.04 0.95 0.96 3d6qA1 GLN 55 H 0.01 0.67 0.00 -0.55 8.47 8.61 3d6qA1 GLN 55 HA -0.11 0.02 0.47 -0.75 4.36 3.99 3d6qA1 GLN 55 HB2 -0.01 0.04 0.15 -0.04 2.15 2.29 3d6qA1 GLN 55 HB3 -0.04 0.01 0.03 -0.04 2.02 1.97 3d6qA1 GLN 55 HG2 -0.06 -0.02 0.07 -0.04 2.40 2.35 3d6qA1 GLN 55 HG3 -0.00 0.05 0.09 -0.04 2.39 2.48 3d6qA1 GLN 55 HE21 0.01 -0.03 -0.05 -0.04 6.97 6.85 3d6qA1 GLN 55 HE22 -0.00 0.02 -0.03 -0.04 7.69 7.64 3d6qA1 ALA 56 H -0.01 0.42 -0.41 -0.55 8.40 7.85 3d6qA1 ALA 56 HA -0.03 0.02 0.31 -0.75 4.34 3.89 3d6qA1 ALA 56 HB3 0.01 0.04 0.06 -0.04 1.41 1.49 3d6qA1 VAL 57 H -0.05 0.44 -0.53 -0.55 8.24 7.56 3d6qA1 VAL 57 HA -0.07 -0.04 0.32 -0.75 4.13 3.58 3d6qA1 VAL 57 HB -0.07 0.18 0.04 -0.04 2.12 2.24 3d6qA1 VAL 57 HG13 -0.04 -0.03 -0.28 -0.04 0.97 0.58 3d6qA1 VAL 57 HG23 -0.01 0.00 0.09 -0.04 0.95 0.99 3d6qA1 CYS 58 H -0.17 0.49 -0.38 -0.55 8.50 7.89 3d6qA1 CYS 58 HA -0.63 0.02 0.21 -0.75 4.58 3.43 3d6qA1 CYS 58 HB2 -0.19 0.19 -0.01 -0.04 2.97 2.92 3d6qA1 CYS 58 HB3 -0.36 -0.07 -0.08 -0.04 2.97 2.42 3d6qA1 SER 59 H -0.14 0.44 -0.59 -0.55 8.46 7.62 3d6qA1 SER 59 HA -0.12 0.16 0.80 -0.75 4.49 4.57 3d6qA1 SER 59 HB2 -0.01 -0.06 0.15 -0.04 3.95 3.99 3d6qA1 SER 59 HB3 -0.04 -0.05 -0.04 -0.04 3.93 3.76 3d6qA1 GLN 60 H -0.11 0.48 -0.26 -0.55 8.47 8.04 3d6qA1 GLN 60 HA 0.02 0.11 0.70 -0.75 4.36 4.43 3d6qA1 GLN 60 HB2 -0.23 0.15 0.14 -0.04 2.15 2.16 3d6qA1 GLN 60 HB3 -1.01 -0.09 0.24 -0.04 2.02 1.13 3d6qA1 GLN 60 HG2 0.12 0.01 -0.09 -0.04 2.40 2.40 3d6qA1 GLN 60 HG3 -0.04 0.21 -0.11 -0.04 2.39 2.41 3d6qA1 GLN 60 HE21 0.06 -0.04 -0.08 -0.04 6.97 6.87 3d6qA1 GLN 60 HE22 0.06 0.09 -0.20 -0.04 7.69 7.59 3d6qA1 LYS 61 H -0.55 0.40 0.19 -0.55 8.42 7.91 3d6qA1 LYS 61 HA 0.04 0.06 0.41 -0.75 4.32 4.08 3d6qA1 LYS 61 HB2 -0.08 -0.03 0.08 -0.04 1.87 1.79 3d6qA1 LYS 61 HB3 -0.16 0.01 0.18 -0.04 1.79 1.78 3d6qA1 LYS 61 HG2 -0.03 0.13 -0.37 -0.04 1.46 1.15 3d6qA1 LYS 61 HG3 0.07 -0.01 -0.02 -0.04 1.46 1.46 3d6qA1 LYS 61 HD2 0.04 -0.01 -0.04 -0.04 1.69 1.64 3d6qA1 LYS 61 HD3 -0.05 -0.05 -0.09 -0.04 1.68 1.46 3d6qA1 LYS 61 HE2 -0.02 0.03 -0.07 -0.04 2.99 2.88 3d6qA1 LYS 61 HE3 0.02 0.00 -0.03 -0.04 2.99 2.94 3d6qA1 ASN 62 H 0.06 0.14 0.24 -0.55 8.53 8.42 3d6qA1 ASN 62 HA -0.48 0.26 0.61 -0.75 4.76 4.40 3d6qA1 ASN 62 HB2 0.08 0.04 0.14 -0.04 2.88 3.09 3d6qA1 ASN 62 HB3 -0.03 -0.10 0.17 -0.04 2.79 2.79 3d6qA1 ASN 62 HD21 -0.37 0.39 0.22 -0.04 7.03 7.22 3d6qA1 ASN 62 HD22 -0.86 0.36 0.23 -0.04 7.74 7.43 3d6qA1 VAL 63 H -0.33 0.74 0.25 -0.55 8.24 8.35 3d6qA1 VAL 63 HA -0.10 0.11 0.72 -0.75 4.13 4.11 3d6qA1 VAL 63 HB -0.08 -0.02 -0.02 -0.04 2.12 1.95 3d6qA1 VAL 63 HG13 -0.08 0.02 -0.29 -0.04 0.97 0.58 3d6qA1 VAL 63 HG23 -0.13 -0.00 -0.39 -0.04 0.95 0.39 3d6qA1 ALA 64 H -0.07 0.10 0.06 -0.55 8.40 7.94 3d6qA1 ALA 64 HA -0.08 0.10 0.50 -0.75 4.34 4.10 3d6qA1 ALA 64 HB3 -0.05 0.01 0.03 -0.04 1.41 1.37 3d6qA1 CYS 65 H -0.07 0.57 0.18 -0.55 8.50 8.64 3d6qA1 CYS 65 HA -0.07 0.12 0.52 -0.75 4.58 4.40 3d6qA1 CYS 65 HB2 -0.04 -0.12 0.00 -0.04 2.97 2.78 3d6qA1 CYS 65 HB3 -0.04 -0.07 0.00 -0.04 2.97 2.83 3d6qA1 LYS 66 H -0.04 0.17 0.07 -0.55 8.42 8.06 3d6qA1 LYS 66 HA -0.03 0.13 0.34 -0.75 4.32 4.00 3d6qA1 LYS 66 HB2 -0.02 -0.03 0.09 -0.04 1.87 1.87 3d6qA1 LYS 66 HB3 -0.02 0.04 0.01 -0.04 1.79 1.78 3d6qA1 LYS 66 HG2 -0.02 0.01 0.01 -0.04 1.46 1.43 3d6qA1 LYS 66 HG3 -0.03 -0.04 0.00 -0.04 1.46 1.35 3d6qA1 LYS 66 HD2 -0.01 0.12 0.06 -0.04 1.69 1.82 3d6qA1 LYS 66 HD3 -0.00 -0.02 0.02 -0.04 1.68 1.64 3d6qA1 LYS 66 HE2 -0.00 -0.04 -0.00 -0.04 2.99 2.91 3d6qA1 LYS 66 HE3 -0.01 -0.06 -0.07 -0.04 2.99 2.81 3d6qA1 ASN 67 H -0.03 -0.01 -0.32 -0.55 8.53 7.62 3d6qA1 ASN 67 HA -0.02 0.21 0.59 -0.75 4.76 4.79 3d6qA1 ASN 67 HB2 -0.02 0.06 0.12 -0.04 2.88 2.99 3d6qA1 ASN 67 HB3 -0.03 0.02 0.03 -0.04 2.79 2.77 3d6qA1 ASN 67 HD21 -0.02 -0.02 -0.05 -0.04 7.03 6.90 3d6qA1 ASN 67 HD22 -0.05 0.07 -0.02 -0.04 7.74 7.70 3d6qA1 GLY 68 H -0.03 0.55 -0.50 -0.55 8.43 7.90 3d6qA1 GLY 68 HA2 -0.02 0.07 0.26 -0.51 4.01 3.81 3d6qA1 GLY 68 HA3 -0.02 0.13 0.55 -0.51 4.01 4.16 3d6qA1 GLN 69 H -0.02 -0.04 -0.37 -0.55 8.47 7.50 3d6qA1 GLN 69 HA -0.01 0.16 0.58 -0.75 4.36 4.34 3d6qA1 GLN 69 HB2 -0.00 -0.07 0.00 -0.04 2.15 2.04 3d6qA1 GLN 69 HB3 0.01 -0.05 0.10 -0.04 2.02 2.04 3d6qA1 GLN 69 HG2 -0.01 0.04 -0.09 -0.04 2.40 2.30 3d6qA1 GLN 69 HG3 0.01 0.02 -0.02 -0.04 2.39 2.37 3d6qA1 GLN 69 HE21 0.01 0.03 0.01 -0.04 6.97 6.99 3d6qA1 GLN 69 HE22 0.02 -0.02 0.02 -0.04 7.69 7.67 3d6qA1 THR 70 H -0.01 0.16 0.15 -0.55 8.28 8.03 3d6qA1 THR 70 HA -0.06 0.19 0.68 -0.75 4.39 4.44 3d6qA1 THR 70 HB -0.04 0.05 0.13 -0.04 4.32 4.42 3d6qA1 THR 70 HG23 -0.02 0.01 -0.02 -0.04 1.22 1.15 3d6qA1 ASN 71 H -0.02 -0.02 -0.21 -0.55 8.53 7.74 3d6qA1 ASN 71 HA -0.02 0.30 0.72 -0.75 4.76 5.00 3d6qA1 ASN 71 HB2 0.22 0.19 0.27 -0.04 2.88 3.52 3d6qA1 ASN 71 HB3 0.12 -0.04 0.06 -0.04 2.79 2.89 3d6qA1 ASN 71 HD21 0.07 -0.09 -0.07 -0.04 7.03 6.91 3d6qA1 ASN 71 HD22 0.05 0.63 0.14 -0.04 7.74 8.52 3d6qA1 CYS 72 H -0.25 0.29 -0.34 -0.55 8.50 7.65 3d6qA1 CYS 72 HA -0.09 0.30 1.12 -0.75 4.58 5.16 3d6qA1 CYS 72 HB2 -0.15 0.20 -0.30 -0.04 2.97 2.68 3d6qA1 CYS 72 HB3 -0.14 -0.02 -0.24 -0.04 2.97 2.53 3d6qA1 TYR 73 H -0.03 0.46 0.27 -0.55 8.29 8.44 3d6qA1 TYR 73 HA -0.09 0.34 0.83 -0.75 4.56 4.90 3d6qA1 TYR 73 HB2 -0.11 -0.13 -0.18 -0.04 3.06 2.60 3d6qA1 TYR 73 HB3 -0.11 0.13 -0.21 -0.04 2.98 2.75 3d6qA1 TYR 73 HD2 -0.07 0.01 -0.41 -0.04 7.15 6.64 3d6qA1 TYR 73 HE2 0.06 -0.03 -0.11 -0.04 6.85 6.73 3d6qA1 GLN 74 H -0.07 0.76 0.26 -0.55 8.47 8.87 3d6qA1 GLN 74 HA -0.07 0.33 1.05 -0.75 4.36 4.92 3d6qA1 GLN 74 HB2 -0.08 -0.06 -0.05 -0.04 2.15 1.92 3d6qA1 GLN 74 HB3 -0.10 -0.02 0.08 -0.04 2.02 1.94 3d6qA1 GLN 74 HG2 -0.06 0.20 -0.22 -0.04 2.40 2.28 3d6qA1 GLN 74 HG3 -0.02 -0.00 -0.14 -0.04 2.39 2.19 3d6qA1 GLN 74 HE21 -0.17 -0.05 -0.06 -0.04 6.97 6.65 3d6qA1 GLN 74 HE22 -0.30 0.10 -0.08 -0.04 7.69 7.37 3d6qA1 SER 75 H -0.01 0.51 0.29 -0.55 8.46 8.71 3d6qA1 SER 75 HA -0.10 -0.01 0.55 -0.75 4.49 4.18 3d6qA1 SER 75 HB2 0.04 -0.02 0.13 -0.04 3.95 4.06 3d6qA1 SER 75 HB3 0.01 -0.00 0.19 -0.04 3.93 4.09 3d6qA1 TYR 76 H -0.02 0.10 0.22 -0.55 8.29 8.04 3d6qA1 TYR 76 HA 0.08 0.11 0.50 -0.75 4.56 4.50 3d6qA1 TYR 76 HB2 0.05 -0.04 0.13 -0.04 3.06 3.16 3d6qA1 TYR 76 HB3 0.06 0.00 0.05 -0.04 2.98 3.05 3d6qA1 TYR 76 HD2 0.03 0.01 0.05 -0.04 7.15 7.19 3d6qA1 TYR 76 HE2 0.02 0.06 0.01 -0.04 6.85 6.90 3d6qA1 SER 77 H 0.16 0.02 -0.08 -0.55 8.46 8.02 3d6qA1 SER 77 HA 0.12 0.17 0.87 -0.75 4.49 4.90 3d6qA1 SER 77 HB2 0.06 -0.02 0.00 -0.04 3.95 3.95 3d6qA1 SER 77 HB3 0.02 0.07 0.06 -0.04 3.93 4.05 3d6qA1 THR 78 H -0.19 0.09 0.04 -0.55 8.28 7.67 3d6qA1 THR 78 HA -0.45 0.10 0.14 -0.75 4.39 3.42 3d6qA1 THR 78 HB -0.15 -0.02 -0.39 -0.04 4.32 3.72 3d6qA1 THR 78 HG23 -0.33 0.00 -0.08 -0.04 1.22 0.76 3d6qA1 MET 79 H -0.06 0.78 0.27 -0.55 8.47 8.91 3d6qA1 MET 79 HA 0.01 0.13 0.81 -0.75 4.52 4.72 3d6qA1 MET 79 HB2 0.05 0.02 0.04 -0.04 2.15 2.22 3d6qA1 MET 79 HB3 0.05 0.02 -0.03 -0.04 2.03 2.03 3d6qA1 MET 79 HG2 0.03 0.03 -0.11 -0.04 2.63 2.54 3d6qA1 MET 79 HG3 0.02 0.09 -0.29 -0.04 2.56 2.34 3d6qA1 MET 79 HE3 0.04 0.00 -0.14 -0.04 2.10 1.97 3d6qA1 SER 80 H 0.05 0.17 0.14 -0.55 8.46 8.27 3d6qA1 SER 80 HA 0.05 0.15 0.84 -0.75 4.49 4.78 3d6qA1 SER 80 HB2 0.05 -0.08 0.21 -0.04 3.95 4.09 3d6qA1 SER 80 HB3 0.12 0.16 0.32 -0.04 3.93 4.49 3d6qA1 ILE 81 H 0.07 0.66 0.50 -0.55 8.25 8.93 3d6qA1 ILE 81 HA -0.13 0.20 1.05 -0.75 4.18 4.55 3d6qA1 ILE 81 HB -0.05 0.04 -0.03 -0.04 1.89 1.81 3d6qA1 ILE 81 HG12 0.04 0.06 -0.07 -0.04 1.49 1.48 3d6qA1 ILE 81 HG13 0.03 -0.05 -0.25 -0.04 1.21 0.90 3d6qA1 ILE 81 HG23 0.07 -0.01 -0.35 -0.04 0.93 0.60 3d6qA1 ILE 81 HD13 0.08 -0.01 -0.20 -0.04 0.88 0.70 3d6qA1 THR 82 H -0.08 0.71 0.33 -0.55 8.28 8.69 3d6qA1 THR 82 HA 0.04 0.26 0.93 -0.75 4.39 4.87 3d6qA1 THR 82 HB 0.20 -0.05 0.08 -0.04 4.32 4.51 3d6qA1 THR 82 HG23 0.05 -0.02 -0.24 -0.04 1.22 0.97 3d6qA1 ASP 83 H 0.04 0.69 0.28 -0.55 8.40 8.86 3d6qA1 ASP 83 HA -0.03 0.14 0.93 -0.75 4.63 4.92 3d6qA1 ASP 83 HB2 0.04 0.00 0.12 -0.04 2.71 2.82 3d6qA1 ASP 83 HB3 0.03 0.02 -0.08 -0.04 2.70 2.63 3d6qA1 CYS 84 H -0.00 0.67 0.32 -0.55 8.50 8.94 3d6qA1 CYS 84 HA 0.12 0.30 1.00 -0.75 4.58 5.25 3d6qA1 CYS 84 HB2 -0.09 0.07 0.14 -0.04 2.97 3.06 3d6qA1 CYS 84 HB3 -0.15 -0.06 -0.09 -0.04 2.97 2.64 3d6qA1 ARG 85 H 0.19 0.42 0.23 -0.55 8.46 8.75 3d6qA1 ARG 85 HA 0.16 0.34 1.11 -0.75 4.34 5.19 3d6qA1 ARG 85 HB2 0.08 -0.05 -0.11 -0.04 1.90 1.77 3d6qA1 ARG 85 HB3 0.08 -0.09 0.09 -0.04 1.80 1.84 3d6qA1 ARG 85 HG2 0.04 0.12 -0.09 -0.04 1.67 1.71 3d6qA1 ARG 85 HG3 0.06 0.08 0.10 -0.04 1.67 1.87 3d6qA1 ARG 85 HD2 0.04 -0.05 -0.04 -0.04 3.22 3.13 3d6qA1 ARG 85 HD3 0.03 0.00 -0.02 -0.04 3.22 3.19 3d6qA1 GLU 86 H 0.12 0.66 0.30 -0.55 8.60 9.14 3d6qA1 GLU 86 HA -0.51 0.11 0.59 -0.75 4.29 3.72 3d6qA1 GLU 86 HB2 -0.15 0.08 0.09 -0.04 2.09 2.07 3d6qA1 GLU 86 HB3 -0.06 -0.04 0.16 -0.04 1.99 2.01 3d6qA1 GLU 86 HG2 -0.16 0.24 -0.05 -0.04 2.34 2.33 3d6qA1 GLU 86 HG3 -0.42 -0.07 0.11 -0.04 2.34 1.93 3d6qA1 THR 87 H -0.19 0.48 0.33 -0.55 8.28 8.36 3d6qA1 THR 87 HA -0.03 0.11 0.55 -0.75 4.39 4.27 3d6qA1 THR 87 HB -0.02 -0.08 0.10 -0.04 4.32 4.28 3d6qA1 THR 87 HG23 -0.02 0.02 -0.16 -0.04 1.22 1.02 3d6qA1 GLY 88 H -0.02 0.12 0.17 -0.55 8.43 8.16 3d6qA1 GLY 88 HA2 -0.02 0.15 0.42 -0.51 4.01 4.05 3d6qA1 GLY 88 HA3 -0.01 0.01 0.34 -0.51 4.01 3.84 3d6qA1 SER 89 H -0.03 -0.05 -0.29 -0.55 8.46 7.55 3d6qA1 SER 89 HA -0.02 0.23 0.67 -0.75 4.49 4.63 3d6qA1 SER 89 HB2 -0.01 0.03 0.07 -0.04 3.95 4.00 3d6qA1 SER 89 HB3 -0.01 -0.02 -0.02 -0.04 3.93 3.84 3d6qA1 SER 90 H -0.06 0.16 -0.34 -0.55 8.46 7.67 3d6qA1 SER 90 HA -0.05 0.05 0.46 -0.75 4.49 4.20 3d6qA1 SER 90 HB2 -0.16 -0.05 0.25 -0.04 3.95 3.95 3d6qA1 SER 90 HB3 -0.12 0.27 0.15 -0.04 3.93 4.19 3d6qA1 LYS 91 H -0.02 0.30 0.12 -0.55 8.42 8.26 3d6qA1 LYS 91 HA 0.02 0.13 0.83 -0.75 4.32 4.55 3d6qA1 LYS 91 HB2 -0.00 -0.05 0.11 -0.04 1.87 1.89 3d6qA1 LYS 91 HB3 0.02 0.06 -0.01 -0.04 1.79 1.82 3d6qA1 LYS 91 HG2 -0.01 0.19 -0.35 -0.04 1.46 1.26 3d6qA1 LYS 91 HG3 0.00 -0.06 -0.04 -0.04 1.46 1.31 3d6qA1 LYS 91 HD2 0.02 -0.05 0.02 -0.04 1.69 1.63 3d6qA1 LYS 91 HD3 0.01 0.19 0.03 -0.04 1.68 1.87 3d6qA1 LYS 91 HE2 -0.00 0.03 -0.08 -0.04 2.99 2.89 3d6qA1 LYS 91 HE3 0.00 -0.07 -0.02 -0.04 2.99 2.86 3d6qA1 TYR 92 H 0.14 0.15 -0.03 -0.55 8.29 8.00 3d6qA1 TYR 92 HA -0.01 -0.02 0.22 -0.75 4.56 4.00 3d6qA1 TYR 92 HB2 -0.01 -0.07 0.03 -0.04 3.06 2.97 3d6qA1 TYR 92 HB3 -0.01 0.02 0.04 -0.04 2.98 3.00 3d6qA1 TYR 92 HD2 0.01 -0.07 -0.32 -0.04 7.15 6.73 3d6qA1 TYR 92 HE2 0.01 0.06 -0.28 -0.04 6.85 6.59 3d6qA1 PRO 93 HA -1.16 0.06 0.29 -0.51 4.44 3.12 3d6qA1 PRO 93 HB2 -0.34 0.02 0.07 -0.04 2.28 1.99 3d6qA1 PRO 93 HB3 -0.74 0.06 0.09 -0.04 2.02 1.39 3d6qA1 PRO 93 HG2 -0.17 0.01 0.00 -0.04 2.03 1.84 3d6qA1 PRO 93 HG3 -0.18 0.02 0.07 -0.04 2.03 1.90 3d6qA1 PRO 93 HD2 -0.10 0.10 0.15 -0.04 3.68 3.79 3d6qA1 PRO 93 HD3 -0.11 0.11 0.32 -0.04 3.65 3.93 3d6qA1 ASN 94 H -0.10 0.50 0.06 -0.55 8.53 8.44 3d6qA1 ASN 94 HA -0.06 0.11 0.60 -0.75 4.76 4.66 3d6qA1 ASN 94 HB2 -0.04 0.10 0.22 -0.04 2.88 3.12 3d6qA1 ASN 94 HB3 -0.03 -0.05 0.10 -0.04 2.79 2.77 3d6qA1 ASN 94 HD21 -0.05 -0.02 -0.05 -0.04 7.03 6.87 3d6qA1 ASN 94 HD22 -0.05 0.04 -0.05 -0.04 7.74 7.64 3d6qA1 CYS 95 H -0.02 0.42 -0.15 -0.55 8.50 8.21 3d6qA1 CYS 95 HA -0.06 -0.05 0.21 -0.75 4.58 3.92 3d6qA1 CYS 95 HB2 0.18 0.03 0.03 -0.04 2.97 3.17 3d6qA1 CYS 95 HB3 0.06 0.02 -0.10 -0.04 2.97 2.91 3d6qA1 ALA 96 H -0.24 0.14 0.20 -0.55 8.40 7.95 3d6qA1 ALA 96 HA 0.00 0.18 0.91 -0.75 4.34 4.68 3d6qA1 ALA 96 HB3 -0.05 0.01 0.01 -0.04 1.41 1.33 3d6qA1 TYR 97 H 0.13 0.22 0.14 -0.55 8.29 8.23 3d6qA1 TYR 97 HA 0.03 0.25 0.91 -0.75 4.56 4.99 3d6qA1 TYR 97 HB2 0.04 -0.15 -0.25 -0.04 3.06 2.66 3d6qA1 TYR 97 HB3 0.05 0.07 -0.23 -0.04 2.98 2.83 3d6qA1 TYR 97 HD2 0.03 -0.05 -0.56 -0.04 7.15 6.52 3d6qA1 TYR 97 HE2 0.02 0.15 -0.25 -0.04 6.85 6.73 3d6qA1 LYS 98 H 0.13 0.71 0.29 -0.55 8.42 8.99 3d6qA1 LYS 98 HA 0.08 0.09 0.86 -0.75 4.32 4.60 3d6qA1 LYS 98 HB2 0.05 -0.03 0.11 -0.04 1.87 1.95 3d6qA1 LYS 98 HB3 0.07 0.07 0.17 -0.04 1.79 2.06 3d6qA1 LYS 98 HG2 0.06 0.02 -0.34 -0.04 1.46 1.16 3d6qA1 LYS 98 HG3 0.05 -0.00 0.02 -0.04 1.46 1.49 3d6qA1 LYS 98 HD2 0.03 0.01 -0.05 -0.04 1.69 1.64 3d6qA1 LYS 98 HD3 0.03 -0.03 -0.00 -0.04 1.68 1.64 3d6qA1 LYS 98 HE2 0.03 -0.01 -0.03 -0.04 2.99 2.95 3d6qA1 LYS 98 HE3 0.04 0.03 -0.01 -0.04 2.99 3.01 3d6qA1 THR 99 H 0.08 0.18 0.18 -0.55 8.28 8.18 3d6qA1 THR 99 HA 0.12 0.26 0.89 -0.75 4.39 4.92 3d6qA1 THR 99 HB 0.08 0.01 0.18 -0.04 4.32 4.55 3d6qA1 THR 99 HG23 0.08 0.03 -0.17 -0.04 1.22 1.12 3d6qA1 THR 100 H 0.07 0.67 0.25 -0.55 8.28 8.72 3d6qA1 THR 100 HA 0.03 0.16 1.03 -0.75 4.39 4.85 3d6qA1 THR 100 HB 0.04 -0.06 0.11 -0.04 4.32 4.37 3d6qA1 THR 100 HG23 0.03 0.02 -0.11 -0.04 1.22 1.11 3d6qA1 GLN 101 H 0.00 0.17 0.15 -0.55 8.47 8.24 3d6qA1 GLN 101 HA 0.01 0.26 0.91 -0.75 4.36 4.78 3d6qA1 GLN 101 HB2 -0.05 0.14 0.05 -0.04 2.15 2.25 3d6qA1 GLN 101 HB3 -0.02 -0.06 0.13 -0.04 2.02 2.03 3d6qA1 GLN 101 HG2 -0.05 -0.08 -0.15 -0.04 2.40 2.08 3d6qA1 GLN 101 HG3 -0.01 -0.05 -0.23 -0.04 2.39 2.06 3d6qA1 GLN 101 HE21 0.12 -0.08 0.08 -0.04 6.97 7.05 3d6qA1 GLN 101 HE22 0.02 -0.07 -0.02 -0.04 7.69 7.58 3d6qA1 ALA 102 H 0.03 0.68 0.41 -0.55 8.40 8.97 3d6qA1 ALA 102 HA 0.02 0.08 0.54 -0.75 4.34 4.22 3d6qA1 ALA 102 HB3 0.03 0.01 -0.12 -0.04 1.41 1.30 3d6qA1 ASN 103 H 0.01 0.20 0.11 -0.55 8.53 8.31 3d6qA1 ASN 103 HA 0.01 0.40 0.89 -0.75 4.76 5.30 3d6qA1 ASN 103 HB2 -0.00 -0.03 0.13 -0.04 2.88 2.94 3d6qA1 ASN 103 HB3 -0.02 -0.01 -0.08 -0.04 2.79 2.64 3d6qA1 ASN 103 HD21 0.00 0.00 -0.13 -0.04 7.03 6.87 3d6qA1 ASN 103 HD22 0.00 -0.03 -0.11 -0.04 7.74 7.57 3d6qA1 LYS 104 H -0.00 0.60 0.22 -0.55 8.42 8.68 3d6qA1 LYS 104 HA -0.02 0.17 0.82 -0.75 4.32 4.53 3d6qA1 LYS 104 HB2 0.06 -0.03 -0.15 -0.04 1.87 1.71 3d6qA1 LYS 104 HB3 0.08 0.13 -0.02 -0.04 1.79 1.93 3d6qA1 LYS 104 HG2 0.05 0.05 -0.07 -0.04 1.46 1.45 3d6qA1 LYS 104 HG3 0.03 -0.11 -0.57 -0.04 1.46 0.77 3d6qA1 LYS 104 HD2 0.05 -0.00 -0.15 -0.04 1.69 1.54 3d6qA1 LYS 104 HD3 0.06 -0.01 -0.20 -0.04 1.68 1.49 3d6qA1 LYS 104 HE2 0.07 -0.05 -0.48 -0.04 2.99 2.50 3d6qA1 LYS 104 HE3 0.06 -0.04 -0.12 -0.04 2.99 2.85 3d6qA1 HIS 105 H 0.14 0.52 0.15 -0.55 8.41 8.66 3d6qA1 HIS 105 HA 0.03 0.15 0.71 -0.75 4.63 4.76 3d6qA1 HIS 105 HB2 0.00 -0.10 0.10 -0.04 3.26 3.23 3d6qA1 HIS 105 HB3 -0.01 0.14 0.02 -0.04 3.20 3.31 3d6qA1 HIS 105 HD2 0.02 0.03 0.04 -0.04 6.97 7.01 3d6qA1 HIS 105 HE1 0.06 0.21 -0.11 -0.04 7.75 7.87 3d6qA1 ILE 106 H 0.06 0.14 0.23 -0.55 8.25 8.13 3d6qA1 ILE 106 HA -0.01 0.21 0.99 -0.75 4.18 4.62 3d6qA1 ILE 106 HB -0.13 0.04 0.04 -0.04 1.89 1.81 3d6qA1 ILE 106 HG12 0.05 -0.02 0.10 -0.04 1.49 1.57 3d6qA1 ILE 106 HG13 -0.03 -0.01 -0.14 -0.04 1.21 0.99 3d6qA1 ILE 106 HG23 0.23 0.02 -0.10 -0.04 0.93 1.04 3d6qA1 ILE 106 HD13 0.13 0.01 -0.06 -0.04 0.88 0.92 3d6qA1 ILE 107 H -0.42 0.70 0.35 -0.55 8.25 8.33 3d6qA1 ILE 107 HA -0.14 0.45 0.97 -0.75 4.18 4.71 3d6qA1 ILE 107 HB -0.19 -0.12 0.05 -0.04 1.89 1.59 3d6qA1 ILE 107 HG12 -0.08 0.06 -0.21 -0.04 1.49 1.21 3d6qA1 ILE 107 HG13 -0.08 -0.04 -0.52 -0.04 1.21 0.53 3d6qA1 ILE 107 HG23 -0.13 -0.01 -0.31 -0.04 0.93 0.45 3d6qA1 ILE 107 HD13 -0.06 -0.00 -0.23 -0.04 0.88 0.54 3d6qA1 VAL 108 H -0.11 0.64 0.29 -0.55 8.24 8.51 3d6qA1 VAL 108 HA -0.18 0.07 1.15 -0.75 4.13 4.41 3d6qA1 VAL 108 HB -0.19 0.07 0.13 -0.04 2.12 2.08 3d6qA1 VAL 108 HG13 -0.04 -0.03 -0.14 -0.04 0.97 0.73 3d6qA1 VAL 108 HG23 -0.11 0.03 -0.12 -0.04 0.95 0.70 3d6qA1 ALA 109 H -0.01 0.48 0.32 -0.55 8.40 8.63 3d6qA1 ALA 109 HA 0.00 0.34 0.97 -0.75 4.34 4.90 3d6qA1 ALA 109 HB3 0.11 -0.03 0.02 -0.04 1.41 1.46 3d6qA1 CYS 110 H -0.00 0.67 0.30 -0.55 8.50 8.92 3d6qA1 CYS 110 HA -0.38 0.22 1.02 -0.75 4.58 4.68 3d6qA1 CYS 110 HB2 -0.81 0.05 -0.02 -0.04 2.97 2.16 3d6qA1 CYS 110 HB3 -1.13 0.00 -0.22 -0.04 2.97 1.58 3d6qA1 GLU 111 H -0.37 0.62 0.34 -0.55 8.60 8.65 3d6qA1 GLU 111 HA 0.06 0.13 0.74 -0.75 4.29 4.47 3d6qA1 GLU 111 HB2 -0.11 -0.03 -0.05 -0.04 2.09 1.86 3d6qA1 GLU 111 HB3 -0.00 -0.04 0.05 -0.04 1.99 1.95 3d6qA1 GLU 111 HG2 0.04 0.07 0.03 -0.04 2.34 2.44 3d6qA1 GLU 111 HG3 -0.07 -0.05 -0.53 -0.04 2.34 1.65 3d6qA1 GLY 112 H 0.14 0.09 0.13 -0.55 8.43 8.24 3d6qA1 GLY 112 HA2 0.05 -0.02 0.29 -0.51 4.01 3.82 3d6qA1 GLY 112 HA3 0.02 0.17 0.40 -0.51 4.01 4.09 3d6qA1 ASN 113 H 0.03 0.18 0.05 -0.55 8.53 8.25 3d6qA1 ASN 113 HA 0.05 0.02 0.47 -0.75 4.76 4.54 3d6qA1 ASN 113 HB2 0.02 0.01 -0.05 -0.04 2.88 2.81 3d6qA1 ASN 113 HB3 0.01 -0.01 0.16 -0.04 2.79 2.91 3d6qA1 ASN 113 HD21 -0.01 -0.00 -0.01 -0.04 7.03 6.97 3d6qA1 ASN 113 HD22 -0.00 -0.01 -0.00 -0.04 7.74 7.68 3d6qA1 PRO 114 HA 0.03 0.05 0.27 -0.51 4.44 4.28 3d6qA1 PRO 114 HB2 0.01 0.10 -0.16 -0.04 2.28 2.18 3d6qA1 PRO 114 HB3 0.01 0.02 0.04 -0.04 2.02 2.05 3d6qA1 PRO 114 HG2 -0.01 0.01 -0.06 -0.04 2.03 1.94 3d6qA1 PRO 114 HG3 0.00 0.02 0.03 -0.04 2.03 2.04 3d6qA1 PRO 114 HD2 0.00 0.08 0.19 -0.04 3.68 3.92 3d6qA1 PRO 114 HD3 0.01 0.09 0.28 -0.04 3.65 3.99 3d6qA1 TYR 115 H 0.11 0.10 0.02 -0.55 8.29 7.97 3d6qA1 TYR 115 HA -0.06 0.21 0.27 -0.75 4.56 4.22 3d6qA1 TYR 115 HB2 -0.06 -0.03 0.08 -0.04 3.06 3.01 3d6qA1 TYR 115 HB3 -0.11 -0.02 0.12 -0.04 2.98 2.93 3d6qA1 TYR 115 HD2 -0.14 0.10 -0.15 -0.04 7.15 6.92 3d6qA1 TYR 115 HE2 -0.19 0.04 -0.06 -0.04 6.85 6.60 3d6qA1 VAL 116 H -0.22 0.55 0.30 -0.55 8.24 8.32 3d6qA1 VAL 116 HA -0.21 0.21 0.89 -0.75 4.13 4.26 3d6qA1 VAL 116 HB -0.14 0.03 0.06 -0.04 2.12 2.03 3d6qA1 VAL 116 HG13 -0.05 -0.03 -0.38 -0.04 0.97 0.47 3d6qA1 VAL 116 HG23 -0.10 0.04 -0.05 -0.04 0.95 0.80 3d6qA1 PRO 117 HA -0.46 0.20 0.62 -0.51 4.44 4.29 3d6qA1 PRO 117 HB2 -1.91 -0.01 -0.04 -0.04 2.28 0.27 3d6qA1 PRO 117 HB3 -0.93 0.03 0.00 -0.04 2.02 1.08 3d6qA1 PRO 117 HG2 -0.35 -0.02 -0.16 -0.04 2.03 1.46 3d6qA1 PRO 117 HG3 -0.33 0.11 -0.05 -0.04 2.03 1.72 3d6qA1 PRO 117 HD2 -0.26 0.05 0.16 -0.04 3.68 3.59 3d6qA1 PRO 117 HD3 -0.23 0.17 0.23 -0.04 3.65 3.78 3d6qA1 VAL 118 H -0.36 0.69 0.47 -0.55 8.24 8.49 3d6qA1 VAL 118 HA -0.13 0.21 0.80 -0.75 4.13 4.25 3d6qA1 VAL 118 HB -0.39 -0.06 0.04 -0.04 2.12 1.67 3d6qA1 VAL 118 HG13 -0.18 0.00 -0.24 -0.04 0.97 0.51 3d6qA1 VAL 118 HG23 -0.56 0.01 -0.19 -0.04 0.95 0.18 3d6qA1 HIS 119 H -0.09 0.28 0.31 -0.55 8.41 8.36 3d6qA1 HIS 119 HA 0.26 0.19 0.76 -0.75 4.63 5.07 3d6qA1 HIS 119 HB2 0.01 -0.15 0.04 -0.04 3.26 3.13 3d6qA1 HIS 119 HB3 0.06 0.00 -0.05 -0.04 3.20 3.17 3d6qA1 HIS 119 HD2 0.00 -0.06 -0.13 -0.04 6.97 6.74 3d6qA1 HIS 119 HE1 0.05 -0.00 -0.02 -0.04 7.75 7.73 3d6qA1 PHE 120 H 0.22 0.25 0.13 -0.55 8.34 8.39 3d6qA1 PHE 120 HA 0.04 0.13 0.99 -0.75 4.62 5.03 3d6qA1 PHE 120 HB2 -0.99 0.03 0.05 -0.04 3.15 2.20 3d6qA1 PHE 120 HB3 -0.74 0.02 0.15 -0.04 3.06 2.44 3d6qA1 PHE 120 HD2 -0.11 0.01 -0.25 -0.04 7.28 6.88 3d6qA1 PHE 120 HE2 -0.03 -0.06 -0.24 -0.04 7.38 7.00 3d6qA1 PHE 120 HZ -0.03 -0.03 -0.18 -0.04 7.32 7.05 3d6qA1 ASP 121 H -0.42 0.66 0.39 -0.55 8.40 8.49 3d6qA1 ASP 121 HA -0.01 0.12 0.59 -0.75 4.63 4.58 3d6qA1 ASP 121 HB2 -0.09 -0.07 -0.14 -0.04 2.71 2.37 3d6qA1 ASP 121 HB3 -0.14 0.06 -0.07 -0.04 2.70 2.50 3d6qA1 ALA 122 H -0.48 0.41 0.30 -0.55 8.40 8.09 3d6qA1 ALA 122 HA 0.10 0.11 0.52 -0.75 4.34 4.31 3d6qA1 ALA 122 HB3 -0.03 0.05 -0.13 -0.04 1.41 1.25 3d6qA1 SER 123 H 0.10 0.26 0.16 -0.55 8.46 8.44 3d6qA1 SER 123 HA 0.04 0.27 0.72 -0.75 4.49 4.77 3d6qA1 SER 123 HB2 0.13 0.04 -0.06 -0.04 3.95 4.01 3d6qA1 SER 123 HB3 0.30 -0.02 -0.08 -0.04 3.93 4.09 3d6qA1 VAL 124 H 0.09 0.71 0.11 -0.55 8.24 8.60 3d6qA1 VAL 124 HA 0.05 0.24 0.68 -0.75 4.13 4.34 3d6qA1 VAL 124 HB 0.02 0.02 0.02 -0.04 2.12 2.14 3d6qA1 VAL 124 HG13 0.00 -0.00 -0.31 -0.04 0.97 0.62 3d6qA1 VAL 124 HG23 0.01 0.01 -0.08 -0.04 0.95 0.86