============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. HIS 2 0.900 48.791 86.196 -15.835 -99.200 -91.000 TRP 21 1.040 58.700 98.385 -17.399 -99.200 -91.000 TRP6 21 1.020 59.546 96.629 -16.085 -99.200 -91.000 TYR 31 0.840 68.962 89.650 -9.920 -99.200 -91.000 PHE 38 1.000 69.544 86.257 0.128 -99.200 -91.000 HIS 39 0.900 74.204 90.362 3.860 -99.200 -91.000 TYR 56 0.840 67.634 90.974 -14.479 -99.200 -91.000 TYR 65 0.840 68.522 84.687 -26.054 -99.200 -91.000 HIS 67 0.900 66.067 89.051 -31.260 -99.200 -91.000 PHE 71 1.000 67.440 95.312 -38.599 -99.200 -91.000 PHE 74 1.000 76.623 91.049 -28.766 -99.200 -91.000 TRP 75 1.040 72.929 90.829 -22.283 -99.200 -91.000 TRP6 75 1.020 72.314 92.862 -21.255 -99.200 -91.000 TYR 83 0.840 69.158 81.713 -5.158 -99.200 -91.000 TRP 88 1.040 73.318 84.908 -1.392 -99.200 -91.000 TRP6 88 1.020 72.198 86.058 -3.125 -99.200 -91.000 TRP 91 1.040 73.423 82.035 -8.221 -99.200 -91.000 TRP6 91 1.020 72.870 84.317 -8.028 -99.200 -91.000 TRP 92 1.040 76.937 87.689 -4.087 -99.200 -91.000 TRP6 92 1.020 76.409 88.533 -6.230 -99.200 -91.000 PHE 95 1.000 77.246 87.708 -11.405 -99.200 -91.000 PHE 101 1.000 88.949 82.082 -15.308 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gh6A1 SER 4 HA -0.07 0.04 0.21 -0.75 4.49 3.92 1gh6A1 SER 4 HB2 0.05 0.06 0.10 -0.04 3.95 4.11 1gh6A1 SER 4 HB3 0.14 -0.34 0.21 -0.04 3.93 3.89 1gh6A1 HIS 5 H 0.20 0.19 0.09 -0.55 8.41 8.34 1gh6A1 HIS 5 HA 0.01 0.12 0.48 -0.75 4.63 4.49 1gh6A1 HIS 5 HB2 0.01 0.05 0.07 -0.04 3.26 3.35 1gh6A1 HIS 5 HB3 0.00 -0.04 0.17 -0.04 3.20 3.29 1gh6A1 HIS 5 HD2 -0.00 -0.00 0.01 -0.04 6.97 6.93 1gh6A1 HIS 5 HE1 -0.00 0.03 0.00 -0.04 7.75 7.74 1gh6A1 MET 6 H 0.06 0.31 -0.66 -0.55 8.47 7.63 1gh6A1 MET 6 HA 0.10 0.05 0.30 -0.75 4.52 4.22 1gh6A1 MET 6 HB2 0.06 0.09 0.04 -0.04 2.15 2.30 1gh6A1 MET 6 HB3 0.07 0.03 0.05 -0.04 2.03 2.13 1gh6A1 MET 6 HG2 0.10 0.06 -0.04 -0.04 2.63 2.70 1gh6A1 MET 6 HG3 0.18 -0.05 -0.24 -0.04 2.56 2.41 1gh6A1 MET 6 HE3 0.06 0.01 -0.02 -0.04 2.10 2.10 1gh6A1 ARG 7 H 0.04 0.27 -0.10 -0.55 8.46 8.11 1gh6A1 ARG 7 HA 0.02 0.07 0.46 -0.75 4.34 4.14 1gh6A1 ARG 7 HB2 0.02 0.05 0.11 -0.04 1.90 2.03 1gh6A1 ARG 7 HB3 -0.01 0.04 -0.03 -0.04 1.80 1.76 1gh6A1 ARG 7 HG2 -0.05 -0.02 0.09 -0.04 1.67 1.65 1gh6A1 ARG 7 HG3 0.04 -0.01 0.05 -0.04 1.67 1.71 1gh6A1 ARG 7 HD2 -0.01 0.02 0.01 -0.04 3.22 3.20 1gh6A1 ARG 7 HD3 0.02 0.00 0.02 -0.04 3.22 3.22 1gh6A1 GLU 8 H 0.03 0.27 -0.44 -0.55 8.60 7.92 1gh6A1 GLU 8 HA -0.02 0.09 0.54 -0.75 4.29 4.15 1gh6A1 GLU 8 HB2 0.04 -0.04 0.09 -0.04 2.09 2.14 1gh6A1 GLU 8 HB3 0.08 0.10 0.10 -0.04 1.99 2.23 1gh6A1 GLU 8 HG2 0.02 -0.01 -0.02 -0.04 2.34 2.28 1gh6A1 GLU 8 HG3 0.01 -0.00 0.04 -0.04 2.34 2.35 1gh6A1 GLU 9 H 0.05 0.50 0.00 -0.55 8.60 8.61 1gh6A1 GLU 9 HA 0.02 0.04 0.39 -0.75 4.29 3.98 1gh6A1 GLU 9 HB2 0.09 0.11 0.06 -0.04 2.09 2.31 1gh6A1 GLU 9 HB3 0.07 -0.02 -0.03 -0.04 1.99 1.97 1gh6A1 GLU 9 HG2 0.03 -0.02 -0.03 -0.04 2.34 2.29 1gh6A1 GLU 9 HG3 0.06 0.04 0.00 -0.04 2.34 2.40 1gh6A1 SER 10 H -0.01 0.37 -0.36 -0.55 8.46 7.91 1gh6A1 SER 10 HA -0.27 0.04 0.29 -0.75 4.49 3.80 1gh6A1 SER 10 HB2 -0.13 0.04 0.11 -0.04 3.95 3.93 1gh6A1 SER 10 HB3 -0.23 0.33 0.14 -0.04 3.93 4.13 1gh6A1 LEU 11 H -0.23 0.33 -0.07 -0.55 8.37 7.86 1gh6A1 LEU 11 HA -0.24 0.01 0.41 -0.75 4.35 3.78 1gh6A1 LEU 11 HB2 -0.10 0.00 0.03 -0.04 1.64 1.53 1gh6A1 LEU 11 HB3 -0.17 -0.01 0.12 -0.04 1.64 1.54 1gh6A1 LEU 11 HG -0.09 0.11 0.10 -0.04 1.64 1.72 1gh6A1 LEU 11 HD13 -0.05 -0.01 -0.06 -0.04 0.93 0.77 1gh6A1 LEU 11 HD23 -0.09 0.00 0.08 -0.04 0.89 0.84 1gh6A1 GLN 12 H -0.07 0.30 -0.46 -0.55 8.47 7.69 1gh6A1 GLN 12 HA -0.03 -0.01 0.37 -0.75 4.36 3.94 1gh6A1 GLN 12 HB2 -0.02 0.06 0.11 -0.04 2.15 2.26 1gh6A1 GLN 12 HB3 -0.00 -0.01 0.18 -0.04 2.02 2.15 1gh6A1 GLN 12 HG2 0.01 0.00 -0.13 -0.04 2.40 2.24 1gh6A1 GLN 12 HG3 -0.00 -0.04 0.08 -0.04 2.39 2.38 1gh6A1 GLN 12 HE21 -0.01 -0.02 -0.04 -0.04 6.97 6.87 1gh6A1 GLN 12 HE22 0.00 -0.01 -0.04 -0.04 7.69 7.60 1gh6A1 LEU 13 H -0.03 0.60 -0.33 -0.55 8.37 8.06 1gh6A1 LEU 13 HA 0.07 0.09 0.80 -0.75 4.35 4.55 1gh6A1 LEU 13 HB2 0.13 -0.08 -0.05 -0.04 1.64 1.60 1gh6A1 LEU 13 HB3 0.15 0.15 0.08 -0.04 1.64 1.98 1gh6A1 LEU 13 HG 0.33 0.01 -0.21 -0.04 1.64 1.74 1gh6A1 LEU 13 HD13 0.22 -0.01 -0.09 -0.04 0.93 1.01 1gh6A1 LEU 13 HD23 0.24 -0.04 -0.23 -0.04 0.89 0.82 1gh6A1 MET 14 H -0.07 0.64 0.17 -0.55 8.47 8.66 1gh6A1 MET 14 HA 0.12 0.02 0.33 -0.75 4.52 4.23 1gh6A1 MET 14 HB2 -0.16 -0.01 0.09 -0.04 2.15 2.03 1gh6A1 MET 14 HB3 -0.02 0.10 -0.07 -0.04 2.03 2.00 1gh6A1 MET 14 HG2 -0.36 0.10 0.00 -0.04 2.63 2.34 1gh6A1 MET 14 HG3 -0.35 -0.14 -0.12 -0.04 2.56 1.91 1gh6A1 MET 14 HE3 0.20 -0.03 -0.51 -0.04 2.10 1.72 1gh6A1 ASP 15 H -0.02 0.36 -0.62 -0.55 8.40 7.57 1gh6A1 ASP 15 HA -0.01 0.05 0.43 -0.75 4.63 4.33 1gh6A1 ASP 15 HB2 -0.03 0.01 0.08 -0.04 2.71 2.73 1gh6A1 ASP 15 HB3 -0.01 0.10 0.08 -0.04 2.70 2.82 1gh6A1 LEU 16 H 0.01 0.27 0.03 -0.55 8.37 8.13 1gh6A1 LEU 16 HA -0.01 0.02 0.35 -0.75 4.35 3.96 1gh6A1 LEU 16 HB2 -0.01 -0.00 0.19 -0.04 1.64 1.78 1gh6A1 LEU 16 HB3 -0.00 -0.05 0.18 -0.04 1.64 1.73 1gh6A1 LEU 16 HG 0.04 0.13 0.18 -0.04 1.64 1.94 1gh6A1 LEU 16 HD13 0.04 0.02 -0.18 -0.04 0.93 0.77 1gh6A1 LEU 16 HD23 0.02 -0.02 0.02 -0.04 0.89 0.87 1gh6A1 LEU 17 H 0.04 0.24 -0.94 -0.55 8.37 7.16 1gh6A1 LEU 17 HA 0.03 0.05 0.56 -0.75 4.35 4.23 1gh6A1 LEU 17 HB2 0.13 0.08 0.00 -0.04 1.64 1.81 1gh6A1 LEU 17 HB3 0.11 0.00 -0.01 -0.04 1.64 1.70 1gh6A1 LEU 17 HG 0.10 -0.03 -0.01 -0.04 1.64 1.67 1gh6A1 LEU 17 HD13 0.15 -0.01 0.07 -0.04 0.93 1.09 1gh6A1 LEU 17 HD23 0.22 -0.01 -0.02 -0.04 0.89 1.05 1gh6A1 GLY 18 H 0.02 0.76 -0.02 -0.55 8.43 8.64 1gh6A1 GLY 18 HA2 0.01 0.00 0.35 -0.51 4.01 3.86 1gh6A1 GLY 18 HA3 0.02 0.01 0.47 -0.51 4.01 4.00 1gh6A1 LEU 19 H 0.05 0.56 0.11 -0.55 8.37 8.55 1gh6A1 LEU 19 HA 0.06 0.18 0.94 -0.75 4.35 4.78 1gh6A1 LEU 19 HB2 0.12 -0.01 -0.04 -0.04 1.64 1.67 1gh6A1 LEU 19 HB3 0.12 -0.03 -0.12 -0.04 1.64 1.57 1gh6A1 LEU 19 HG 0.09 0.06 -0.13 -0.04 1.64 1.62 1gh6A1 LEU 19 HD13 0.15 0.03 -0.04 -0.04 0.93 1.03 1gh6A1 LEU 19 HD23 0.08 0.01 0.07 -0.04 0.89 1.01 1gh6A1 GLU 20 H 0.06 0.16 0.08 -0.55 8.60 8.36 1gh6A1 GLU 20 HA 0.02 0.18 0.76 -0.75 4.29 4.50 1gh6A1 GLU 20 HB2 0.03 0.06 -0.03 -0.04 2.09 2.11 1gh6A1 GLU 20 HB3 0.05 -0.00 0.02 -0.04 1.99 2.01 1gh6A1 GLU 20 HG2 0.03 -0.05 -0.62 -0.04 2.34 1.65 1gh6A1 GLU 20 HG3 0.01 0.00 -0.10 -0.04 2.34 2.22 1gh6A1 ARG 21 H -0.02 0.22 0.07 -0.55 8.46 8.18 1gh6A1 ARG 21 HA 0.01 -0.00 0.32 -0.75 4.34 3.92 1gh6A1 ARG 21 HB2 -0.18 0.03 0.09 -0.04 1.90 1.80 1gh6A1 ARG 21 HB3 -0.07 0.03 0.18 -0.04 1.80 1.91 1gh6A1 ARG 21 HG2 -0.13 0.02 0.06 -0.04 1.67 1.58 1gh6A1 ARG 21 HG3 -0.05 0.02 0.15 -0.04 1.67 1.75 1gh6A1 ARG 21 HD2 -0.41 -0.02 -0.02 -0.04 3.22 2.73 1gh6A1 ARG 21 HD3 -0.32 0.01 -0.00 -0.04 3.22 2.87 1gh6A1 SER 22 H 0.12 0.38 0.39 -0.55 8.46 8.81 1gh6A1 SER 22 HA 0.09 0.03 0.37 -0.75 4.49 4.22 1gh6A1 SER 22 HB2 0.05 -0.01 0.16 -0.04 3.95 4.11 1gh6A1 SER 22 HB3 0.04 0.16 0.03 -0.04 3.93 4.11 1gh6A1 ALA 23 H 0.19 0.01 0.15 -0.55 8.40 8.20 1gh6A1 ALA 23 HA 0.11 0.07 0.42 -0.75 4.34 4.18 1gh6A1 ALA 23 HB3 0.10 0.07 0.08 -0.04 1.41 1.62 1gh6A1 TRP 24 H 0.30 0.14 0.06 -0.55 7.97 7.93 1gh6A1 TRP 24 HA 0.04 0.20 0.48 -0.75 4.62 4.59 1gh6A1 TRP 24 HB2 0.02 -0.02 0.05 -0.04 3.23 3.24 1gh6A1 TRP 24 HB3 0.02 -0.05 0.16 -0.04 3.23 3.32 1gh6A1 TRP 24 HD1 0.01 0.01 -0.01 -0.04 7.22 7.19 1gh6A1 TRP 24 HE1 0.00 0.02 -0.05 -0.04 10.20 10.13 1gh6A1 TRP 24 HE3 0.04 0.02 -0.02 -0.04 7.59 7.59 1gh6A1 TRP 24 HZ2 0.00 0.02 -0.08 -0.04 7.44 7.35 1gh6A1 TRP 24 HZ3 0.05 0.03 -0.10 -0.04 7.13 7.08 1gh6A1 TRP 24 HH2 0.02 0.03 -0.10 -0.04 7.19 7.10 1gh6A1 GLY 25 H -0.17 0.11 0.03 -0.55 8.43 7.86 1gh6A1 GLY 25 HA2 -0.98 0.12 0.25 -0.51 4.01 2.90 1gh6A1 GLY 25 HA3 -0.45 0.04 0.31 -0.51 4.01 3.40 1gh6A1 ASN 26 H -0.04 0.10 -1.21 -0.55 8.53 6.83 1gh6A1 ASN 26 HA -0.02 0.10 0.49 -0.75 4.76 4.57 1gh6A1 ASN 26 HB2 0.04 -0.04 -0.07 -0.04 2.88 2.77 1gh6A1 ASN 26 HB3 0.06 0.16 0.01 -0.04 2.79 2.99 1gh6A1 ASN 26 HD21 0.06 0.02 0.02 -0.04 7.03 7.09 1gh6A1 ASN 26 HD22 0.06 0.05 0.02 -0.04 7.74 7.82 1gh6A1 ILE 27 H -0.09 0.43 0.14 -0.55 8.25 8.18 1gh6A1 ILE 27 HA 0.01 0.06 0.22 -0.75 4.18 3.72 1gh6A1 ILE 27 HB -0.10 0.03 0.06 -0.04 1.89 1.84 1gh6A1 ILE 27 HG12 -0.22 0.15 0.10 -0.04 1.49 1.48 1gh6A1 ILE 27 HG13 -0.33 0.05 0.01 -0.04 1.21 0.89 1gh6A1 ILE 27 HG23 -0.17 -0.02 -0.13 -0.04 0.93 0.58 1gh6A1 ILE 27 HD13 -0.32 -0.02 -0.21 -0.04 0.88 0.29 1gh6A1 PRO 28 HA 0.32 0.09 0.49 -0.51 4.44 4.82 1gh6A1 PRO 28 HB2 0.13 0.07 -0.01 -0.04 2.28 2.42 1gh6A1 PRO 28 HB3 0.24 0.11 0.07 -0.04 2.02 2.40 1gh6A1 PRO 28 HG2 0.11 -0.10 0.02 -0.04 2.03 2.02 1gh6A1 PRO 28 HG3 0.15 0.11 0.03 -0.04 2.03 2.28 1gh6A1 PRO 28 HD2 0.08 -0.02 -0.08 -0.04 3.68 3.63 1gh6A1 PRO 28 HD3 0.24 0.19 0.07 -0.04 3.65 4.11 1gh6A1 LEU 29 H 0.11 0.17 -0.18 -0.55 8.37 7.92 1gh6A1 LEU 29 HA 0.10 0.05 0.41 -0.75 4.35 4.15 1gh6A1 LEU 29 HB2 0.08 -0.05 0.10 -0.04 1.64 1.72 1gh6A1 LEU 29 HB3 0.09 0.14 0.05 -0.04 1.64 1.88 1gh6A1 LEU 29 HG 0.08 -0.01 0.11 -0.04 1.64 1.77 1gh6A1 LEU 29 HD13 0.06 -0.01 0.03 -0.04 0.93 0.98 1gh6A1 LEU 29 HD23 0.09 0.01 -0.02 -0.04 0.89 0.93 1gh6A1 MET 30 H 0.15 0.28 -0.53 -0.55 8.47 7.82 1gh6A1 MET 30 HA 0.16 0.08 0.56 -0.75 4.52 4.57 1gh6A1 MET 30 HB2 0.23 0.06 0.07 -0.04 2.15 2.47 1gh6A1 MET 30 HB3 0.30 -0.08 -0.02 -0.04 2.03 2.18 1gh6A1 MET 30 HG2 0.23 -0.05 -0.01 -0.04 2.63 2.75 1gh6A1 MET 30 HG3 0.11 0.26 -0.13 -0.04 2.56 2.77 1gh6A1 MET 30 HE3 0.38 -0.04 -0.10 -0.04 2.10 2.30 1gh6A1 ARG 31 H 0.21 0.52 -0.06 -0.55 8.46 8.58 1gh6A1 ARG 31 HA -0.15 -0.00 0.51 -0.75 4.34 3.94 1gh6A1 ARG 31 HB2 0.36 0.03 0.10 -0.04 1.90 2.34 1gh6A1 ARG 31 HB3 0.21 0.14 0.23 -0.04 1.80 2.34 1gh6A1 ARG 31 HG2 0.14 0.02 -0.19 -0.04 1.67 1.59 1gh6A1 ARG 31 HG3 0.02 -0.06 -0.02 -0.04 1.67 1.57 1gh6A1 ARG 31 HD2 0.50 -0.04 -0.07 -0.04 3.22 3.57 1gh6A1 ARG 31 HD3 0.30 0.04 -0.05 -0.04 3.22 3.47 1gh6A1 LYS 32 H 0.12 0.69 0.03 -0.55 8.42 8.71 1gh6A1 LYS 32 HA 0.10 -0.00 0.29 -0.75 4.32 3.96 1gh6A1 LYS 32 HB2 0.09 0.05 0.12 -0.04 1.87 2.08 1gh6A1 LYS 32 HB3 0.09 0.10 -0.00 -0.04 1.79 1.93 1gh6A1 LYS 32 HG2 0.07 -0.02 0.00 -0.04 1.46 1.47 1gh6A1 LYS 32 HG3 0.07 -0.00 0.01 -0.04 1.46 1.51 1gh6A1 LYS 32 HD2 0.09 -0.01 0.04 -0.04 1.69 1.76 1gh6A1 LYS 32 HD3 0.07 -0.01 0.01 -0.04 1.68 1.71 1gh6A1 LYS 32 HE2 0.05 -0.01 0.00 -0.04 2.99 2.99 1gh6A1 LYS 32 HE3 0.07 -0.00 0.01 -0.04 2.99 3.03 1gh6A1 ALA 33 H 0.10 0.16 -0.86 -0.55 8.40 7.25 1gh6A1 ALA 33 HA 0.06 0.04 0.52 -0.75 4.34 4.21 1gh6A1 ALA 33 HB3 0.09 0.09 0.11 -0.04 1.41 1.65 1gh6A1 TYR 34 H 0.11 0.66 0.17 -0.55 8.29 8.68 1gh6A1 TYR 34 HA -0.07 -0.00 0.35 -0.75 4.56 4.09 1gh6A1 TYR 34 HB2 -0.33 0.04 0.17 -0.04 3.06 2.90 1gh6A1 TYR 34 HB3 -0.40 0.01 0.17 -0.04 2.98 2.72 1gh6A1 TYR 34 HD2 -0.13 0.06 -0.20 -0.04 7.15 6.83 1gh6A1 TYR 34 HE2 0.08 0.03 -0.18 -0.04 6.85 6.74 1gh6A1 LEU 35 H 0.13 0.68 -0.49 -0.55 8.37 8.15 1gh6A1 LEU 35 HA 0.07 -0.02 0.44 -0.75 4.35 4.09 1gh6A1 LEU 35 HB2 0.16 0.17 0.02 -0.04 1.64 1.94 1gh6A1 LEU 35 HB3 0.28 -0.06 -0.02 -0.04 1.64 1.80 1gh6A1 LEU 35 HG 0.15 0.03 -0.07 -0.04 1.64 1.71 1gh6A1 LEU 35 HD13 0.25 -0.01 -0.09 -0.04 0.93 1.04 1gh6A1 LEU 35 HD23 0.11 -0.02 -0.05 -0.04 0.89 0.89 1gh6A1 LYS 36 H 0.06 0.67 0.01 -0.55 8.42 8.61 1gh6A1 LYS 36 HA 0.09 -0.03 0.47 -0.75 4.32 4.09 1gh6A1 LYS 36 HB2 0.06 0.14 0.28 -0.04 1.87 2.31 1gh6A1 LYS 36 HB3 0.02 0.06 0.17 -0.04 1.79 2.01 1gh6A1 LYS 36 HG2 0.03 -0.05 -0.09 -0.04 1.46 1.31 1gh6A1 LYS 36 HG3 0.06 -0.04 0.06 -0.04 1.46 1.49 1gh6A1 LYS 36 HD2 0.04 0.03 0.03 -0.04 1.69 1.76 1gh6A1 LYS 36 HD3 0.03 0.01 -0.03 -0.04 1.68 1.65 1gh6A1 LYS 36 HE2 0.05 -0.01 0.01 -0.04 2.99 2.99 1gh6A1 LYS 36 HE3 0.04 -0.01 -0.00 -0.04 2.99 2.97 1gh6A1 LYS 37 H -0.08 0.46 -0.20 -0.55 8.42 8.06 1gh6A1 LYS 37 HA -0.10 0.01 0.30 -0.75 4.32 3.78 1gh6A1 LYS 37 HB2 -0.14 0.06 0.05 -0.04 1.87 1.80 1gh6A1 LYS 37 HB3 -0.28 0.01 -0.03 -0.04 1.79 1.45 1gh6A1 LYS 37 HG2 -0.11 0.06 0.07 -0.04 1.46 1.44 1gh6A1 LYS 37 HG3 -0.12 -0.13 0.08 -0.04 1.46 1.25 1gh6A1 LYS 37 HD2 -0.06 -0.06 -0.05 -0.04 1.69 1.48 1gh6A1 LYS 37 HD3 -0.04 0.15 -0.05 -0.04 1.68 1.70 1gh6A1 LYS 37 HE2 -0.03 -0.02 -0.07 -0.04 2.99 2.82 1gh6A1 LYS 37 HE3 -0.05 0.17 0.02 -0.04 2.99 3.10 1gh6A1 CYS 38 H -0.17 0.35 -0.94 -0.55 8.50 7.20 1gh6A1 CYS 38 HA -0.12 0.03 0.78 -0.75 4.58 4.52 1gh6A1 CYS 38 HB2 -0.62 0.29 0.23 -0.04 2.97 2.84 1gh6A1 CYS 38 HB3 -2.10 -0.08 0.02 -0.04 2.97 0.77 1gh6A1 LYS 39 H 0.03 0.51 0.16 -0.55 8.42 8.56 1gh6A1 LYS 39 HA 0.51 0.02 0.46 -0.75 4.32 4.56 1gh6A1 LYS 39 HB2 0.44 0.00 0.16 -0.04 1.87 2.43 1gh6A1 LYS 39 HB3 0.19 0.08 0.14 -0.04 1.79 2.16 1gh6A1 LYS 39 HG2 0.23 -0.01 0.17 -0.04 1.46 1.82 1gh6A1 LYS 39 HG3 0.36 -0.04 0.11 -0.04 1.46 1.85 1gh6A1 LYS 39 HD2 0.21 -0.00 0.03 -0.04 1.69 1.89 1gh6A1 LYS 39 HD3 0.16 0.01 0.03 -0.04 1.68 1.83 1gh6A1 LYS 39 HE2 0.13 -0.01 0.03 -0.04 2.99 3.10 1gh6A1 LYS 39 HE3 0.14 -0.01 0.02 -0.04 2.99 3.10 1gh6A1 GLU 40 H -0.08 -0.02 -1.07 -0.55 8.60 6.89 1gh6A1 GLU 40 HA -0.02 0.16 0.85 -0.75 4.29 4.53 1gh6A1 GLU 40 HB2 -0.07 0.05 -0.07 -0.04 2.09 1.96 1gh6A1 GLU 40 HB3 -0.05 -0.10 0.03 -0.04 1.99 1.83 1gh6A1 GLU 40 HG2 0.06 0.00 -0.09 -0.04 2.34 2.28 1gh6A1 GLU 40 HG3 0.04 0.12 -0.25 -0.04 2.34 2.21 1gh6A1 PHE 41 H -0.23 0.25 -0.14 -0.55 8.34 7.68 1gh6A1 PHE 41 HA -0.58 -0.03 0.60 -0.75 4.62 3.86 1gh6A1 PHE 41 HB2 -0.80 0.22 0.19 -0.04 3.15 2.71 1gh6A1 PHE 41 HB3 -1.35 0.12 0.22 -0.04 3.06 2.00 1gh6A1 PHE 41 HD2 -1.18 0.09 -0.32 -0.04 7.28 5.83 1gh6A1 PHE 41 HE2 -0.43 -0.10 -0.21 -0.04 7.38 6.60 1gh6A1 PHE 41 HZ -0.21 -0.06 -0.13 -0.04 7.32 6.88 1gh6A1 HIS 42 H -0.91 0.11 0.17 -0.55 8.41 7.24 1gh6A1 HIS 42 HA -0.04 0.24 0.68 -0.75 4.63 4.76 1gh6A1 HIS 42 HB2 -0.17 -0.29 0.19 -0.04 3.26 2.96 1gh6A1 HIS 42 HB3 -0.04 0.06 0.02 -0.04 3.20 3.21 1gh6A1 HIS 42 HD2 -0.10 -0.09 -0.02 -0.04 6.97 6.72 1gh6A1 HIS 42 HE1 0.12 0.06 -0.15 -0.04 7.75 7.73 1gh6A1 PRO 43 HA -0.31 0.35 0.68 -0.51 4.44 4.66 1gh6A1 PRO 43 HB2 0.07 0.06 0.28 -0.04 2.28 2.65 1gh6A1 PRO 43 HB3 0.17 -0.05 0.16 -0.04 2.02 2.27 1gh6A1 PRO 43 HG2 0.15 0.08 0.05 -0.04 2.03 2.27 1gh6A1 PRO 43 HG3 0.30 -0.06 0.10 -0.04 2.03 2.33 1gh6A1 PRO 43 HD2 0.21 0.16 0.10 -0.04 3.68 4.12 1gh6A1 PRO 43 HD3 0.25 0.12 0.07 -0.04 3.65 4.04 1gh6A1 ASP 44 H -0.13 0.27 -0.37 -0.55 8.40 7.63 1gh6A1 ASP 44 HA -0.03 0.14 0.62 -0.75 4.63 4.61 1gh6A1 ASP 44 HB2 0.02 0.04 -0.26 -0.04 2.71 2.48 1gh6A1 ASP 44 HB3 0.00 -0.03 -0.14 -0.04 2.70 2.49 1gh6A1 LYS 45 H -0.11 -0.02 0.38 -0.55 8.42 8.11 1gh6A1 LYS 45 HA -0.06 0.19 0.83 -0.75 4.32 4.52 1gh6A1 LYS 45 HB2 -0.04 0.04 0.02 -0.04 1.87 1.84 1gh6A1 LYS 45 HB3 0.03 -0.02 0.17 -0.04 1.79 1.93 1gh6A1 LYS 45 HG2 0.02 0.06 0.01 -0.04 1.46 1.51 1gh6A1 LYS 45 HG3 -0.06 -0.03 -0.15 -0.04 1.46 1.18 1gh6A1 LYS 45 HD2 -0.03 -0.01 0.05 -0.04 1.69 1.65 1gh6A1 LYS 45 HD3 -0.05 0.00 0.15 -0.04 1.68 1.74 1gh6A1 LYS 45 HE2 -0.05 0.01 0.03 -0.04 2.99 2.94 1gh6A1 LYS 45 HE3 -0.03 0.02 0.02 -0.04 2.99 2.96 1gh6A1 GLY 46 H -0.27 0.35 0.52 -0.55 8.43 8.47 1gh6A1 GLY 46 HA2 -0.21 0.24 0.97 -0.51 4.01 4.50 1gh6A1 GLY 46 HA3 -0.44 0.00 0.39 -0.51 4.01 3.45 1gh6A1 GLY 47 H -0.17 0.27 0.06 -0.55 8.43 8.05 1gh6A1 GLY 47 HA2 -0.13 0.19 0.86 -0.51 4.01 4.42 1gh6A1 GLY 47 HA3 -0.09 0.12 0.39 -0.51 4.01 3.92 1gh6A1 ASP 48 H -0.32 0.23 -0.29 -0.55 8.40 7.47 1gh6A1 ASP 48 HA -0.03 0.09 0.62 -0.75 4.63 4.56 1gh6A1 ASP 48 HB2 0.29 0.07 -0.08 -0.04 2.71 2.96 1gh6A1 ASP 48 HB3 0.05 0.07 -0.12 -0.04 2.70 2.66 1gh6A1 GLU 49 H 0.05 0.12 -0.46 -0.55 8.60 7.77 1gh6A1 GLU 49 HA 0.21 0.07 0.28 -0.75 4.29 4.10 1gh6A1 GLU 49 HB2 0.05 -0.02 0.04 -0.04 2.09 2.12 1gh6A1 GLU 49 HB3 0.03 0.08 -0.07 -0.04 1.99 1.99 1gh6A1 GLU 49 HG2 0.16 -0.00 0.08 -0.04 2.34 2.54 1gh6A1 GLU 49 HG3 0.09 0.05 0.06 -0.04 2.34 2.50 1gh6A1 GLU 50 H 0.01 -0.07 -0.86 -0.55 8.60 7.14 1gh6A1 GLU 50 HA -0.05 0.23 0.95 -0.75 4.29 4.67 1gh6A1 GLU 50 HB2 -0.02 0.03 -0.01 -0.04 2.09 2.04 1gh6A1 GLU 50 HB3 -0.02 0.01 0.07 -0.04 1.99 2.02 1gh6A1 GLU 50 HG2 -0.03 -0.04 -0.01 -0.04 2.34 2.22 1gh6A1 GLU 50 HG3 -0.03 0.04 0.06 -0.04 2.34 2.36 1gh6A1 LYS 51 H -0.00 -0.03 0.12 -0.55 8.42 7.95 1gh6A1 LYS 51 HA -0.01 0.11 0.52 -0.75 4.32 4.18 1gh6A1 LYS 51 HB2 -0.02 0.02 0.18 -0.04 1.87 2.00 1gh6A1 LYS 51 HB3 -0.02 -0.08 0.18 -0.04 1.79 1.83 1gh6A1 LYS 51 HG2 -0.02 0.01 0.20 -0.04 1.46 1.61 1gh6A1 LYS 51 HG3 -0.03 0.02 0.10 -0.04 1.46 1.51 1gh6A1 LYS 51 HD2 -0.04 -0.05 0.04 -0.04 1.69 1.60 1gh6A1 LYS 51 HD3 -0.02 0.01 0.18 -0.04 1.68 1.80 1gh6A1 LYS 51 HE2 -0.02 -0.03 0.13 -0.04 2.99 3.03 1gh6A1 LYS 51 HE3 -0.03 -0.01 0.07 -0.04 2.99 2.97 1gh6A1 MET 52 H 0.02 0.24 -0.54 -0.55 8.47 7.64 1gh6A1 MET 52 HA -0.03 0.19 0.80 -0.75 4.52 4.72 1gh6A1 MET 52 HB2 0.03 -0.05 -0.10 -0.04 2.15 1.99 1gh6A1 MET 52 HB3 0.06 0.07 -0.16 -0.04 2.03 1.97 1gh6A1 MET 52 HG2 -0.62 -0.03 -0.13 -0.04 2.63 1.81 1gh6A1 MET 52 HG3 0.08 0.00 -0.30 -0.04 2.56 2.30 1gh6A1 MET 52 HE3 -0.14 -0.00 -0.10 -0.04 2.10 1.82 1gh6A1 LYS 53 H -0.04 0.10 -0.17 -0.55 8.42 7.75 1gh6A1 LYS 53 HA -0.18 0.16 0.45 -0.75 4.32 4.00 1gh6A1 LYS 53 HB2 -0.15 0.13 0.28 -0.04 1.87 2.09 1gh6A1 LYS 53 HB3 -0.10 -0.01 0.10 -0.04 1.79 1.74 1gh6A1 LYS 53 HG2 -0.17 -0.10 0.14 -0.04 1.46 1.30 1gh6A1 LYS 53 HG3 -0.28 0.09 0.27 -0.04 1.46 1.50 1gh6A1 LYS 53 HD2 -0.43 0.38 0.26 -0.04 1.69 1.86 1gh6A1 LYS 53 HD3 -0.68 -0.10 0.13 -0.04 1.68 1.00 1gh6A1 LYS 53 HE2 -0.19 -0.07 0.16 -0.04 2.99 2.84 1gh6A1 LYS 53 HE3 -0.15 0.15 0.34 -0.04 2.99 3.29 1gh6A1 LYS 54 H -0.01 0.17 -0.45 -0.55 8.42 7.58 1gh6A1 LYS 54 HA 0.01 0.07 0.61 -0.75 4.32 4.26 1gh6A1 LYS 54 HB2 -0.01 0.08 0.06 -0.04 1.87 1.96 1gh6A1 LYS 54 HB3 0.01 0.06 -0.04 -0.04 1.79 1.78 1gh6A1 LYS 54 HG2 0.02 -0.09 0.02 -0.04 1.46 1.37 1gh6A1 LYS 54 HG3 0.00 0.01 -0.01 -0.04 1.46 1.41 1gh6A1 LYS 54 HD2 0.03 0.05 -0.18 -0.04 1.69 1.55 1gh6A1 LYS 54 HD3 0.02 -0.02 -0.08 -0.04 1.68 1.55 1gh6A1 LYS 54 HE2 -0.00 -0.03 -0.02 -0.04 2.99 2.90 1gh6A1 LYS 54 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.94 1gh6A1 MET 55 H 0.02 0.07 -0.34 -0.55 8.47 7.67 1gh6A1 MET 55 HA 0.10 0.03 0.32 -0.75 4.52 4.21 1gh6A1 MET 55 HB2 -0.02 0.12 0.19 -0.04 2.15 2.40 1gh6A1 MET 55 HB3 -0.03 -0.04 0.24 -0.04 2.03 2.16 1gh6A1 MET 55 HG2 -0.23 0.03 -0.00 -0.04 2.63 2.38 1gh6A1 MET 55 HG3 -0.24 -0.01 -0.28 -0.04 2.56 1.99 1gh6A1 MET 55 HE3 -0.08 0.02 -0.02 -0.04 2.10 1.97 1gh6A1 ASN 56 H 0.12 0.33 -0.72 -0.55 8.53 7.71 1gh6A1 ASN 56 HA 0.60 0.09 0.55 -0.75 4.76 5.24 1gh6A1 ASN 56 HB2 0.22 0.03 0.00 -0.04 2.88 3.09 1gh6A1 ASN 56 HB3 0.10 0.11 0.12 -0.04 2.79 3.08 1gh6A1 ASN 56 HD21 0.19 0.18 -0.21 -0.04 7.03 7.15 1gh6A1 ASN 56 HD22 0.24 0.03 -0.08 -0.04 7.74 7.89 1gh6A1 THR 57 H 0.07 0.46 0.05 -0.55 8.28 8.31 1gh6A1 THR 57 HA 0.05 -0.04 0.32 -0.75 4.39 3.96 1gh6A1 THR 57 HB 0.01 0.07 0.19 -0.04 4.32 4.55 1gh6A1 THR 57 HG23 0.03 -0.02 0.23 -0.04 1.22 1.41 1gh6A1 LEU 58 H 0.09 0.52 -0.20 -0.55 8.37 8.23 1gh6A1 LEU 58 HA 0.06 -0.01 0.36 -0.75 4.35 4.01 1gh6A1 LEU 58 HB2 0.12 0.14 0.01 -0.04 1.64 1.87 1gh6A1 LEU 58 HB3 0.13 -0.02 -0.13 -0.04 1.64 1.58 1gh6A1 LEU 58 HG 0.05 0.02 -0.04 -0.04 1.64 1.64 1gh6A1 LEU 58 HD13 0.07 -0.00 -0.12 -0.04 0.93 0.83 1gh6A1 LEU 58 HD23 0.04 -0.02 -0.07 -0.04 0.89 0.80 1gh6A1 TYR 59 H 0.26 0.34 -0.15 -0.55 8.29 8.19 1gh6A1 TYR 59 HA 0.06 -0.02 0.29 -0.75 4.56 4.14 1gh6A1 TYR 59 HB2 0.16 0.07 0.14 -0.04 3.06 3.39 1gh6A1 TYR 59 HB3 -0.04 0.16 0.20 -0.04 2.98 3.26 1gh6A1 TYR 59 HD2 -0.17 0.03 -0.12 -0.04 7.15 6.84 1gh6A1 TYR 59 HE2 -0.08 -0.01 -0.13 -0.04 6.85 6.59 1gh6A1 LYS 60 H 0.08 0.63 -0.24 -0.55 8.42 8.34 1gh6A1 LYS 60 HA -0.30 -0.03 0.45 -0.75 4.32 3.68 1gh6A1 LYS 60 HB2 0.03 0.16 0.04 -0.04 1.87 2.05 1gh6A1 LYS 60 HB3 -0.01 -0.06 -0.02 -0.04 1.79 1.65 1gh6A1 LYS 60 HG2 0.07 -0.08 0.02 -0.04 1.46 1.43 1gh6A1 LYS 60 HG3 0.11 0.03 -0.10 -0.04 1.46 1.46 1gh6A1 LYS 60 HD2 0.13 0.46 -0.07 -0.04 1.69 2.17 1gh6A1 LYS 60 HD3 0.08 -0.11 -0.08 -0.04 1.68 1.52 1gh6A1 LYS 60 HE2 0.02 -0.05 -0.01 -0.04 2.99 2.91 1gh6A1 LYS 60 HE3 0.05 -0.06 0.02 -0.04 2.99 2.96 1gh6A1 LYS 61 H -0.05 0.54 -0.20 -0.55 8.42 8.16 1gh6A1 LYS 61 HA -0.06 -0.03 0.40 -0.75 4.32 3.88 1gh6A1 LYS 61 HB2 -0.01 0.03 0.14 -0.04 1.87 2.00 1gh6A1 LYS 61 HB3 -0.00 0.15 0.12 -0.04 1.79 2.01 1gh6A1 LYS 61 HG2 -0.01 -0.02 0.11 -0.04 1.46 1.50 1gh6A1 LYS 61 HG3 -0.01 -0.04 0.08 -0.04 1.46 1.45 1gh6A1 LYS 61 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 1gh6A1 LYS 61 HD3 0.03 -0.00 -0.04 -0.04 1.68 1.63 1gh6A1 LYS 61 HE2 0.02 0.00 -0.00 -0.04 2.99 2.97 1gh6A1 LYS 61 HE3 0.01 0.00 -0.00 -0.04 2.99 2.96 1gh6A1 MET 62 H -0.26 0.49 -0.61 -0.55 8.47 7.54 1gh6A1 MET 62 HA -0.16 0.13 0.84 -0.75 4.52 4.58 1gh6A1 MET 62 HB2 -0.28 0.09 -0.01 -0.04 2.15 1.91 1gh6A1 MET 62 HB3 -0.27 -0.07 0.01 -0.04 2.03 1.66 1gh6A1 MET 62 HG2 0.00 0.27 -0.19 -0.04 2.63 2.66 1gh6A1 MET 62 HG3 0.16 -0.06 -0.16 -0.04 2.56 2.47 1gh6A1 MET 62 HE3 0.32 -0.02 -0.10 -0.04 2.10 2.26 1gh6A1 GLU 63 H -0.49 0.38 0.07 -0.55 8.60 8.02 1gh6A1 GLU 63 HA -0.51 0.05 0.47 -0.75 4.29 3.55 1gh6A1 GLU 63 HB2 -0.94 0.13 0.13 -0.04 2.09 1.37 1gh6A1 GLU 63 HB3 -0.37 0.05 0.11 -0.04 1.99 1.73 1gh6A1 GLU 63 HG2 -0.64 -0.08 -0.00 -0.04 2.34 1.58 1gh6A1 GLU 63 HG3 -0.20 0.02 -0.02 -0.04 2.34 2.09 1gh6A1 ASP 64 H -0.22 0.56 -0.03 -0.55 8.40 8.16 1gh6A1 ASP 64 HA -0.03 -0.02 0.32 -0.75 4.63 4.15 1gh6A1 ASP 64 HB2 -0.08 0.09 -0.04 -0.04 2.71 2.64 1gh6A1 ASP 64 HB3 -0.01 -0.02 -0.07 -0.04 2.70 2.56 1gh6A1 GLY 65 H -0.16 0.18 -0.66 -0.55 8.43 7.25 1gh6A1 GLY 65 HA2 -0.04 0.02 0.30 -0.51 4.01 3.78 1gh6A1 GLY 65 HA3 -0.11 0.02 0.28 -0.51 4.01 3.68 1gh6A1 VAL 66 H -0.22 0.22 -0.82 -0.55 8.24 6.86 1gh6A1 VAL 66 HA -0.11 0.12 0.60 -0.75 4.13 3.99 1gh6A1 VAL 66 HB -0.26 0.08 -0.21 -0.04 2.12 1.69 1gh6A1 VAL 66 HG13 -0.83 0.04 0.01 -0.04 0.97 0.15 1gh6A1 VAL 66 HG23 -0.18 -0.03 -0.06 -0.04 0.95 0.64 1gh6A1 LYS 67 H -0.65 0.43 0.12 -0.55 8.42 7.76 1gh6A1 LYS 67 HA -1.08 -0.02 0.23 -0.75 4.32 2.70 1gh6A1 LYS 67 HB2 -0.40 -0.08 0.10 -0.04 1.87 1.46 1gh6A1 LYS 67 HB3 -1.03 -0.02 0.04 -0.04 1.79 0.75 1gh6A1 LYS 67 HG2 -0.31 0.04 -0.03 -0.04 1.46 1.12 1gh6A1 LYS 67 HG3 -0.92 0.04 -0.22 -0.04 1.46 0.32 1gh6A1 LYS 67 HD2 -0.26 -0.02 -0.05 -0.04 1.69 1.33 1gh6A1 LYS 67 HD3 -0.20 -0.04 -0.08 -0.04 1.68 1.32 1gh6A1 LYS 67 HE2 0.05 -0.01 -0.02 -0.04 2.99 2.98 1gh6A1 LYS 67 HE3 -0.41 0.01 -0.05 -0.04 2.99 2.51 1gh6A1 TYR 68 H -0.04 0.09 -0.65 -0.55 8.29 7.14 1gh6A1 TYR 68 HA -0.13 0.16 0.99 -0.75 4.56 4.83 1gh6A1 TYR 68 HB2 -0.30 0.03 -0.07 -0.04 3.06 2.69 1gh6A1 TYR 68 HB3 -0.25 0.03 -0.06 -0.04 2.98 2.66 1gh6A1 TYR 68 HD2 -0.10 0.11 0.01 -0.04 7.15 7.13 1gh6A1 TYR 68 HE2 -0.05 -0.03 -0.01 -0.04 6.85 6.72 1gh6A1 ALA 69 H 0.06 0.14 0.16 -0.55 8.40 8.21 1gh6A1 ALA 69 HA 0.03 0.23 0.76 -0.75 4.34 4.61 1gh6A1 ALA 69 HB3 0.18 -0.01 0.06 -0.04 1.41 1.61 1gh6A1 HIS 70 H 0.04 0.28 0.08 -0.55 8.41 8.26 1gh6A1 HIS 70 HA 0.06 0.05 0.64 -0.75 4.63 4.64 1gh6A1 HIS 70 HB2 0.10 0.17 0.12 -0.04 3.26 3.62 1gh6A1 HIS 70 HB3 0.07 -0.06 0.01 -0.04 3.20 3.17 1gh6A1 HIS 70 HD2 0.07 0.15 0.06 -0.04 6.97 7.21 1gh6A1 HIS 70 HE1 -0.05 -0.03 -0.09 -0.04 7.75 7.53 1gh6A1 GLN 71 H 0.14 0.09 0.11 -0.55 8.47 8.26 1gh6A1 GLN 71 HA 0.06 0.03 0.31 -0.75 4.36 4.00 1gh6A1 GLN 71 HB2 0.07 -0.03 0.16 -0.04 2.15 2.31 1gh6A1 GLN 71 HB3 0.07 0.03 0.04 -0.04 2.02 2.11 1gh6A1 GLN 71 HG2 0.04 -0.02 0.02 -0.04 2.40 2.40 1gh6A1 GLN 71 HG3 0.04 -0.01 -0.00 -0.04 2.39 2.38 1gh6A1 GLN 71 HE21 0.03 0.00 0.01 -0.04 6.97 6.97 1gh6A1 GLN 71 HE22 0.03 -0.02 0.02 -0.04 7.69 7.68 1gh6A1 PRO 72 HA 0.14 0.06 0.60 -0.51 4.44 4.73 1gh6A1 PRO 72 HB2 0.21 -0.01 0.13 -0.04 2.28 2.58 1gh6A1 PRO 72 HB3 0.23 0.02 0.06 -0.04 2.02 2.29 1gh6A1 PRO 72 HG2 0.06 0.02 0.04 -0.04 2.03 2.12 1gh6A1 PRO 72 HG3 0.08 0.04 -0.01 -0.04 2.03 2.10 1gh6A1 PRO 72 HD2 0.11 0.05 0.06 -0.04 3.68 3.86 1gh6A1 PRO 72 HD3 0.08 0.05 0.06 -0.04 3.65 3.80 1gh6A1 ASP 73 H -0.03 0.13 0.14 -0.55 8.40 8.09 1gh6A1 ASP 73 HA 0.08 0.18 0.57 -0.75 4.63 4.70 1gh6A1 ASP 73 HB2 -0.02 0.10 0.11 -0.04 2.71 2.86 1gh6A1 ASP 73 HB3 -0.16 -0.11 0.23 -0.04 2.70 2.62 1gh6A1 PHE 74 H 0.28 0.39 0.34 -0.55 8.34 8.80 1gh6A1 PHE 74 HA 0.06 0.14 0.87 -0.75 4.62 4.94 1gh6A1 PHE 74 HB2 0.04 0.02 0.02 -0.04 3.15 3.20 1gh6A1 PHE 74 HB3 0.04 -0.10 0.10 -0.04 3.06 3.06 1gh6A1 PHE 74 HD2 0.03 0.04 -0.18 -0.04 7.28 7.13 1gh6A1 PHE 74 HE2 0.02 -0.04 -0.08 -0.04 7.38 7.24 1gh6A1 PHE 74 HZ 0.02 -0.02 -0.05 -0.04 7.32 7.21 1gh6A1 GLY 75 H 0.22 0.01 0.09 -0.55 8.43 8.21 1gh6A1 GLY 75 HA2 0.13 -0.10 0.42 -0.51 4.01 3.95 1gh6A1 GLY 75 HA3 0.16 0.21 0.68 -0.51 4.01 4.55 1gh6A1 GLY 76 H 0.11 0.01 0.13 -0.55 8.43 8.13 1gh6A1 GLY 76 HA2 0.13 -0.00 0.33 -0.51 4.01 3.96 1gh6A1 GLY 76 HA3 0.13 0.01 0.32 -0.51 4.01 3.97 1gh6A1 PHE 77 H 0.24 0.07 0.16 -0.55 8.34 8.26 1gh6A1 PHE 77 HA 0.10 0.22 0.76 -0.75 4.62 4.94 1gh6A1 PHE 77 HB2 0.03 0.01 0.02 -0.04 3.15 3.17 1gh6A1 PHE 77 HB3 0.03 -0.01 0.04 -0.04 3.06 3.08 1gh6A1 PHE 77 HD2 0.01 0.07 -0.15 -0.04 7.28 7.17 1gh6A1 PHE 77 HE2 -0.00 -0.00 -0.07 -0.04 7.38 7.27 1gh6A1 PHE 77 HZ 0.01 -0.01 -0.02 -0.04 7.32 7.25 1gh6A1 TRP 78 H -0.60 0.15 -0.02 -0.55 7.97 6.96 1gh6A1 TRP 78 HA -0.22 0.09 0.34 -0.75 4.62 4.08 1gh6A1 TRP 78 HB2 -0.32 0.19 -0.02 -0.04 3.23 3.04 1gh6A1 TRP 78 HB3 -0.53 -0.09 0.22 -0.04 3.23 2.79 1gh6A1 TRP 78 HD1 -0.23 0.06 0.07 -0.04 7.22 7.07 1gh6A1 TRP 78 HE1 -0.07 -0.08 -0.07 -0.04 10.20 9.94 1gh6A1 TRP 78 HE3 -0.10 0.09 -0.17 -0.04 7.59 7.37 1gh6A1 TRP 78 HZ2 0.04 -0.04 -0.11 -0.04 7.44 7.29 1gh6A1 TRP 78 HZ3 -0.02 -0.03 -0.09 -0.04 7.13 6.95 1gh6A1 TRP 78 HH2 0.03 -0.06 -0.17 -0.04 7.19 6.96 1gh6A1 ASP 79 H -0.41 0.10 0.06 -0.55 8.40 7.61 1gh6A1 ASP 79 HA -0.24 -0.04 0.34 -0.75 4.63 3.94 1gh6A1 ASP 79 HB2 0.31 -0.06 -0.11 -0.04 2.71 2.81 1gh6A1 ASP 79 HB3 -0.06 0.29 -0.10 -0.04 2.70 2.78 1gh6A1 ALA 80 H -0.45 0.00 0.00 -0.55 8.40 7.40 1gh6A1 ALA 80 HA -0.49 0.28 0.89 -0.75 4.34 4.27 1gh6A1 ALA 80 HB3 -0.80 -0.03 -0.09 -0.04 1.41 0.46 1gh6A1 THR 81 H -0.01 0.06 -0.06 -0.55 8.28 7.72 1gh6A1 THR 81 HA -0.05 0.12 0.34 -0.75 4.39 4.05 1gh6A1 THR 81 HB 0.15 -0.17 -0.05 -0.04 4.32 4.21 1gh6A1 THR 81 HG23 -0.12 0.04 -0.01 -0.04 1.22 1.09 1gh6A1 GLU 82 H 0.24 0.18 -0.08 -0.55 8.60 8.39 1gh6A1 GLU 82 HA 0.16 -0.03 0.33 -0.75 4.29 4.00 1gh6A1 GLU 82 HB2 0.10 -0.04 -0.05 -0.04 2.09 2.07 1gh6A1 GLU 82 HB3 0.07 0.25 0.31 -0.04 1.99 2.58 1gh6A1 GLU 82 HG2 0.03 -0.09 -0.54 -0.04 2.34 1.70 1gh6A1 GLU 82 HG3 0.08 -0.00 0.01 -0.04 2.34 2.40 1gh6A1 ILE 83 H 0.20 0.14 0.02 -0.55 8.25 8.06 1gh6A1 ILE 83 HA 0.19 0.18 0.66 -0.75 4.18 4.45 1gh6A1 ILE 83 HB 0.15 -0.04 0.13 -0.04 1.89 2.09 1gh6A1 ILE 83 HG12 0.21 -0.12 0.00 -0.04 1.49 1.54 1gh6A1 ILE 83 HG13 0.02 0.03 -0.04 -0.04 1.21 1.19 1gh6A1 ILE 83 HG23 0.12 0.03 -0.10 -0.04 0.93 0.95 1gh6A1 ILE 83 HD13 -0.00 0.03 -0.15 -0.04 0.88 0.72 1gh6A1 PRO 84 HA 0.20 0.00 0.40 -0.51 4.44 4.53 1gh6A1 PRO 84 HB2 0.53 0.03 -0.10 -0.04 2.28 2.70 1gh6A1 PRO 84 HB3 0.23 -0.00 0.02 -0.04 2.02 2.23 1gh6A1 PRO 84 HG2 0.17 0.02 0.02 -0.04 2.03 2.20 1gh6A1 PRO 84 HG3 0.17 0.05 -0.07 -0.04 2.03 2.13 1gh6A1 PRO 84 HD2 0.45 0.03 0.14 -0.04 3.68 4.26 1gh6A1 PRO 84 HD3 0.23 0.65 0.43 -0.04 3.65 4.92 1gh6A1 THR 85 H 0.14 0.09 0.11 -0.55 8.28 8.06 1gh6A1 THR 85 HA 0.09 0.04 0.29 -0.75 4.39 4.06 1gh6A1 THR 85 HB 0.03 0.02 -0.02 -0.04 4.32 4.31 1gh6A1 THR 85 HG23 0.06 0.01 0.06 -0.04 1.22 1.31 1gh6A1 TYR 86 H 0.02 0.12 0.10 -0.55 8.29 7.98 1gh6A1 TYR 86 HA -0.44 0.09 0.66 -0.75 4.56 4.11 1gh6A1 TYR 86 HB2 -1.30 0.09 0.01 -0.04 3.06 1.82 1gh6A1 TYR 86 HB3 -0.42 -0.04 0.16 -0.04 2.98 2.64 1gh6A1 TYR 86 HD2 -0.46 -0.02 -0.18 -0.04 7.15 6.45 1gh6A1 TYR 86 HE2 -0.15 0.22 -0.17 -0.04 6.85 6.71 1gh6A1 GLY 87 H -0.05 0.21 -0.09 -0.55 8.43 7.95 1gh6A1 GLY 87 HA2 -0.21 0.17 0.65 -0.51 4.01 4.11 1gh6A1 GLY 87 HA3 -0.09 -0.02 0.28 -0.51 4.01 3.66 1gh6A1 THR 88 H -0.03 -0.04 0.12 -0.55 8.28 7.78 1gh6A1 THR 88 HA -0.09 0.30 1.00 -0.75 4.39 4.85 1gh6A1 THR 88 HB -0.02 0.04 -0.03 -0.04 4.32 4.27 1gh6A1 THR 88 HG23 0.03 -0.03 0.08 -0.04 1.22 1.25 1gh6A1 ASP 89 H 0.08 -0.01 0.09 -0.55 8.40 8.02 1gh6A1 ASP 89 HA 0.13 -0.02 0.34 -0.75 4.63 4.32 1gh6A1 ASP 89 HB2 0.28 0.04 -0.10 -0.04 2.71 2.89 1gh6A1 ASP 89 HB3 0.18 0.05 0.03 -0.04 2.70 2.91 1gh6A1 GLU 90 H 0.15 0.05 0.16 -0.55 8.60 8.41 1gh6A1 GLU 90 HA 0.24 0.13 0.50 -0.75 4.29 4.41 1gh6A1 GLU 90 HB2 0.14 0.10 0.18 -0.04 2.09 2.47 1gh6A1 GLU 90 HB3 0.15 -0.07 0.18 -0.04 1.99 2.21 1gh6A1 GLU 90 HG2 0.16 0.05 0.04 -0.04 2.34 2.54 1gh6A1 GLU 90 HG3 0.24 -0.25 -0.09 -0.04 2.34 2.21 1gh6A1 TRP 91 H 0.45 0.19 0.20 -0.55 7.97 8.26 1gh6A1 TRP 91 HA -0.10 0.12 0.31 -0.75 4.62 4.19 1gh6A1 TRP 91 HB2 -0.13 0.05 0.12 -0.04 3.23 3.23 1gh6A1 TRP 91 HB3 0.17 -0.04 0.12 -0.04 3.23 3.45 1gh6A1 TRP 91 HD1 0.22 -0.05 -0.23 -0.04 7.22 7.12 1gh6A1 TRP 91 HE1 0.05 0.18 -0.03 -0.04 10.20 10.36 1gh6A1 TRP 91 HE3 -1.37 -0.01 -0.03 -0.04 7.59 6.14 1gh6A1 TRP 91 HZ2 -1.04 0.46 0.19 -0.04 7.44 7.02 1gh6A1 TRP 91 HZ3 -0.95 0.02 -0.05 -0.04 7.13 6.10 1gh6A1 TRP 91 HH2 -0.77 0.02 0.06 -0.04 7.19 6.46 1gh6A1 GLU 92 H 0.33 0.08 -0.24 -0.55 8.60 8.22 1gh6A1 GLU 92 HA 0.14 0.16 0.54 -0.75 4.29 4.38 1gh6A1 GLU 92 HB2 0.27 -0.03 0.09 -0.04 2.09 2.38 1gh6A1 GLU 92 HB3 0.16 0.04 -0.06 -0.04 1.99 2.09 1gh6A1 GLU 92 HG2 0.20 0.03 -0.00 -0.04 2.34 2.53 1gh6A1 GLU 92 HG3 0.20 0.02 0.03 -0.04 2.34 2.55 1gh6A1 GLN 93 H 0.14 0.18 -0.10 -0.55 8.47 8.14 1gh6A1 GLN 93 HA 0.05 0.07 0.43 -0.75 4.36 4.16 1gh6A1 GLN 93 HB2 0.08 -0.01 0.10 -0.04 2.15 2.28 1gh6A1 GLN 93 HB3 0.13 0.07 0.11 -0.04 2.02 2.29 1gh6A1 GLN 93 HG2 0.11 0.04 -0.34 -0.04 2.40 2.17 1gh6A1 GLN 93 HG3 0.06 0.02 0.04 -0.04 2.39 2.46 1gh6A1 GLN 93 HE21 0.08 -0.01 0.01 -0.04 6.97 7.00 1gh6A1 GLN 93 HE22 0.08 0.04 -0.03 -0.04 7.69 7.74 1gh6A1 TRP 94 H 0.16 0.33 -0.47 -0.55 7.97 7.45 1gh6A1 TRP 94 HA -0.06 0.07 0.50 -0.75 4.62 4.38 1gh6A1 TRP 94 HB2 -0.11 0.02 -0.16 -0.04 3.23 2.94 1gh6A1 TRP 94 HB3 -0.52 0.07 0.06 -0.04 3.23 2.79 1gh6A1 TRP 94 HD1 0.03 -0.05 -0.06 -0.04 7.22 7.09 1gh6A1 TRP 94 HE1 0.05 0.06 -0.12 -0.04 10.20 10.15 1gh6A1 TRP 94 HE3 -1.51 0.03 -0.05 -0.04 7.59 6.02 1gh6A1 TRP 94 HZ2 -0.01 0.02 -0.08 -0.04 7.44 7.33 1gh6A1 TRP 94 HZ3 -1.11 0.03 -0.05 -0.04 7.13 5.96 1gh6A1 TRP 94 HH2 -0.07 0.01 -0.08 -0.04 7.19 7.01 1gh6A1 TRP 95 H -0.17 0.74 0.11 -0.55 7.97 8.11 1gh6A1 TRP 95 HA -0.82 0.01 0.34 -0.75 4.62 3.39 1gh6A1 TRP 95 HB2 -1.43 0.08 0.16 -0.04 3.23 2.00 1gh6A1 TRP 95 HB3 -0.40 -0.01 0.07 -0.04 3.23 2.85 1gh6A1 TRP 95 HD1 0.16 -0.02 -0.05 -0.04 7.22 7.28 1gh6A1 TRP 95 HE1 0.15 0.02 -0.08 -0.04 10.20 10.25 1gh6A1 TRP 95 HE3 -0.99 -0.04 0.02 -0.04 7.59 6.54 1gh6A1 TRP 95 HZ2 0.08 0.03 -0.03 -0.04 7.44 7.48 1gh6A1 TRP 95 HZ3 -1.01 -0.02 -0.03 -0.04 7.13 6.04 1gh6A1 TRP 95 HH2 -0.03 0.01 0.01 -0.04 7.19 7.13 1gh6A1 ASN 96 H -0.07 0.54 -0.35 -0.55 8.53 8.09 1gh6A1 ASN 96 HA -0.26 0.03 0.47 -0.75 4.76 4.23 1gh6A1 ASN 96 HB2 -0.05 -0.02 0.09 -0.04 2.88 2.86 1gh6A1 ASN 96 HB3 -0.06 0.01 0.15 -0.04 2.79 2.85 1gh6A1 ASN 96 HD21 -0.06 -0.02 -0.08 -0.04 7.03 6.83 1gh6A1 ASN 96 HD22 -0.05 0.01 -0.02 -0.04 7.74 7.64 1gh6A1 ALA 97 H -0.14 0.33 -0.24 -0.55 8.40 7.80 1gh6A1 ALA 97 HA -0.16 -0.03 0.31 -0.75 4.34 3.71 1gh6A1 ALA 97 HB3 -0.15 0.05 0.18 -0.04 1.41 1.45 1gh6A1 PHE 98 H -0.38 0.57 -0.10 -0.55 8.34 7.88 1gh6A1 PHE 98 HA -0.35 -0.00 0.32 -0.75 4.62 3.83 1gh6A1 PHE 98 HB2 -0.84 -0.00 0.07 -0.04 3.15 2.34 1gh6A1 PHE 98 HB3 -0.70 0.09 0.08 -0.04 3.06 2.50 1gh6A1 PHE 98 HD2 -0.52 0.08 -0.03 -0.04 7.28 6.77 1gh6A1 PHE 98 HE2 -0.01 -0.08 -0.11 -0.04 7.38 7.14 1gh6A1 PHE 98 HZ 0.03 -0.01 -0.08 -0.04 7.32 7.21 1gh6A1 ASN 99 H -0.53 0.47 -0.16 -0.55 8.53 7.77 1gh6A1 ASN 99 HA -0.58 -0.00 0.51 -0.75 4.76 3.94 1gh6A1 ASN 99 HB2 -0.45 0.08 0.15 -0.04 2.88 2.62 1gh6A1 ASN 99 HB3 -0.35 -0.04 -0.01 -0.04 2.79 2.34 1gh6A1 ASN 99 HD21 -0.57 -0.00 -0.01 -0.04 7.03 6.41 1gh6A1 ASN 99 HD22 -0.36 -0.02 0.01 -0.04 7.74 7.33 1gh6A1 GLU 100 H -0.29 0.73 0.05 -0.55 8.60 8.55 1gh6A1 GLU 100 HA -0.13 -0.03 0.32 -0.75 4.29 3.68 1gh6A1 GLU 100 HB2 -0.16 0.00 0.04 -0.04 2.09 1.94 1gh6A1 GLU 100 HB3 -0.18 0.16 0.05 -0.04 1.99 1.98 1gh6A1 GLU 100 HG2 -0.11 -0.01 -0.01 -0.04 2.34 2.17 1gh6A1 GLU 100 HG3 -0.06 -0.03 0.07 -0.04 2.34 2.27 1gh6A1 GLU 101 H -0.33 0.17 -1.26 -0.55 8.60 6.63 1gh6A1 GLU 101 HA -0.13 0.09 0.88 -0.75 4.29 4.39 1gh6A1 GLU 101 HB2 -0.36 0.28 0.13 -0.04 2.09 2.11 1gh6A1 GLU 101 HB3 -0.25 -0.06 -0.02 -0.04 1.99 1.62 1gh6A1 GLU 101 HG2 -0.24 -0.01 -0.16 -0.04 2.34 1.89 1gh6A1 GLU 101 HG3 -0.20 -0.02 -0.11 -0.04 2.34 1.97 1gh6A1 ASN 102 H -0.49 0.38 0.31 -0.55 8.53 8.19 1gh6A1 ASN 102 HA -0.22 0.06 0.48 -0.75 4.76 4.33 1gh6A1 ASN 102 HB2 -0.67 0.03 0.20 -0.04 2.88 2.40 1gh6A1 ASN 102 HB3 -0.30 -0.01 0.09 -0.04 2.79 2.54 1gh6A1 ASN 102 HD21 -0.11 0.02 0.02 -0.04 7.03 6.92 1gh6A1 ASN 102 HD22 -0.41 -0.04 0.03 -0.04 7.74 7.28 1gh6A1 LEU 103 H -0.14 0.03 -1.07 -0.55 8.37 6.64 1gh6A1 LEU 103 HA -0.09 0.15 0.85 -0.75 4.35 4.50 1gh6A1 LEU 103 HB2 -0.12 0.12 -0.11 -0.04 1.64 1.49 1gh6A1 LEU 103 HB3 -0.08 -0.08 0.00 -0.04 1.64 1.45 1gh6A1 LEU 103 HG -0.13 0.03 -0.24 -0.04 1.64 1.26 1gh6A1 LEU 103 HD13 -0.14 -0.02 -0.15 -0.04 0.93 0.57 1gh6A1 LEU 103 HD23 -0.07 -0.02 -0.00 -0.04 0.89 0.75 1gh6A1 PHE 104 H 0.05 0.33 -0.09 -0.55 8.34 8.08 1gh6A1 PHE 104 HA -0.09 0.03 0.68 -0.75 4.62 4.48 1gh6A1 PHE 104 HB2 -0.11 0.32 0.26 -0.04 3.15 3.58 1gh6A1 PHE 104 HB3 -0.11 0.04 0.24 -0.04 3.06 3.18 1gh6A1 PHE 104 HD2 -0.07 -0.01 -0.14 -0.04 7.28 7.01 1gh6A1 PHE 104 HE2 -0.05 -0.05 -0.08 -0.04 7.38 7.16 1gh6A1 PHE 104 HZ -0.04 -0.03 -0.02 -0.04 7.32 7.19 1gh6A1 CYS 105 H -0.90 0.14 0.16 -0.55 8.50 7.35 1gh6A1 CYS 105 HA -0.24 0.16 0.81 -0.75 4.58 4.55 1gh6A1 CYS 105 HB2 -0.25 0.07 0.05 -0.04 2.97 2.80 1gh6A1 CYS 105 HB3 -0.42 0.00 0.21 -0.04 2.97 2.73 1gh6A1 SER 106 H -0.08 0.24 0.09 -0.55 8.46 8.16 1gh6A1 SER 106 HA 0.05 0.20 0.73 -0.75 4.49 4.71 1gh6A1 SER 106 HB2 0.08 -0.02 0.21 -0.04 3.95 4.17 1gh6A1 SER 106 HB3 0.28 -0.00 0.05 -0.04 3.93 4.22 1gh6A1 GLU 107 H -0.13 0.04 -0.55 -0.55 8.60 7.41 1gh6A1 GLU 107 HA -0.03 0.16 0.71 -0.75 4.29 4.38 1gh6A1 GLU 107 HB2 -0.08 -0.02 -0.07 -0.04 2.09 1.88 1gh6A1 GLU 107 HB3 -0.05 0.00 0.12 -0.04 1.99 2.02 1gh6A1 GLU 107 HG2 -0.04 0.04 -0.02 -0.04 2.34 2.27 1gh6A1 GLU 107 HG3 -0.07 -0.08 -0.09 -0.04 2.34 2.06 1gh6A1 GLU 108 H -0.04 0.33 0.19 -0.55 8.60 8.53 1gh6A1 GLU 108 HA -0.04 0.08 0.66 -0.75 4.29 4.24 1gh6A1 GLU 108 HB2 -0.02 -0.02 0.03 -0.04 2.09 2.04 1gh6A1 GLU 108 HB3 -0.02 0.04 0.04 -0.04 1.99 2.02 1gh6A1 GLU 108 HG2 -0.01 0.22 -0.36 -0.04 2.34 2.14 1gh6A1 GLU 108 HG3 -0.01 -0.03 -0.11 -0.04 2.34 2.16 1gh6A1 MET 109 H -0.03 0.07 0.11 -0.55 8.47 8.07 1gh6A1 MET 109 HA -0.03 0.03 0.39 -0.75 4.52 4.15 1gh6A1 MET 109 HB2 -0.02 -0.01 0.08 -0.04 2.15 2.16 1gh6A1 MET 109 HB3 -0.02 0.10 0.14 -0.04 2.03 2.21 1gh6A1 MET 109 HG2 -0.03 -0.06 0.08 -0.04 2.63 2.57 1gh6A1 MET 109 HG3 -0.03 -0.00 0.06 -0.04 2.56 2.55 1gh6A1 MET 109 HE3 -0.04 -0.02 -0.08 -0.04 2.10 1.92 1gh6A1 PRO 110 HA -0.02 0.15 0.67 -0.51 4.44 4.73 1gh6A1 PRO 110 HB2 -0.02 -0.02 0.04 -0.04 2.28 2.25 1gh6A1 PRO 110 HB3 -0.02 0.03 0.08 -0.04 2.02 2.07 1gh6A1 PRO 110 HG2 -0.02 0.04 -0.10 -0.04 2.03 1.91 1gh6A1 PRO 110 HG3 -0.02 0.02 0.01 -0.04 2.03 2.00 1gh6A1 PRO 110 HD2 -0.02 0.06 0.20 -0.04 3.68 3.87 1gh6A1 PRO 110 HD3 -0.03 0.13 0.14 -0.04 3.65 3.85 1gh6A1 SER 111 H -0.01 0.08 0.12 -0.55 8.46 8.10 1gh6A1 SER 111 HA -0.01 0.05 0.36 -0.75 4.49 4.14 1gh6A1 SER 111 HB2 -0.01 -0.00 0.15 -0.04 3.95 4.05 1gh6A1 SER 111 HB3 -0.01 -0.03 0.24 -0.04 3.93 4.09 1gh6A1 SER 112 H -0.01 0.24 0.14 -0.55 8.46 8.28 1gh6A1 SER 112 HA -0.01 0.07 0.26 -0.75 4.49 4.05 1gh6A1 SER 112 HB2 -0.01 -0.03 -0.21 -0.04 3.95 3.65 1gh6A1 SER 112 HB3 -0.01 -0.27 0.20 -0.04 3.93 3.81 1gh6A1 ASP 113 H -0.01 0.07 0.12 -0.55 8.40 8.03 1gh6A1 ASP 113 HA -0.01 0.02 0.29 -0.75 4.63 4.18 1gh6A1 ASP 113 HB2 -0.01 -0.00 0.16 -0.04 2.71 2.82 1gh6A1 ASP 113 HB3 -0.01 0.13 0.06 -0.04 2.70 2.84 1gh6A1 ASP 114 H -0.01 0.01 0.10 -0.55 8.40 7.96 1gh6A1 ASP 114 HA -0.01 0.33 0.87 -0.75 4.63 5.07 1gh6A1 ASP 114 HB2 -0.01 -0.18 0.12 -0.04 2.71 2.60 1gh6A1 ASP 114 HB3 -0.01 0.07 0.03 -0.04 2.70 2.75 1gh6A1 GLU 115 H -0.01 0.09 -0.09 -0.55 8.60 8.04 1gh6A1 GLU 115 HA -0.01 -0.02 0.34 -0.75 4.29 3.86 1gh6A1 GLU 115 HB2 -0.01 0.25 0.33 -0.04 2.09 2.63 1gh6A1 GLU 115 HB3 -0.01 -0.02 -0.10 -0.04 1.99 1.82 1gh6A1 GLU 115 HG2 -0.00 -0.01 -0.03 -0.04 2.34 2.25 1gh6A1 GLU 115 HG3 -0.01 -0.00 0.01 -0.04 2.34 2.30 1gh6A1 ALA 116 H -0.01 0.02 0.10 -0.55 8.40 7.97 1gh6A1 ALA 116 HA -0.01 0.30 1.06 -0.75 4.34 4.93 1gh6A1 ALA 116 HB3 -0.01 -0.02 0.03 -0.04 1.41 1.38 1gh6A1 THR 117 H -0.00 -0.01 0.08 -0.55 8.28 7.79 1gh6A1 THR 117 HA -0.00 0.12 0.18 -0.75 4.39 3.94 1gh6A1 THR 117 HB -0.00 0.06 0.08 -0.04 4.32 4.41 1gh6A1 THR 117 HG23 -0.00 0.01 0.05 -0.04 1.22 1.23