============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. PHE 3 1.000 78.880 16.294 38.416 -99.200 -91.000 HIS 10 0.900 82.386 8.691 34.736 -99.200 -91.000 HIS 15 0.900 74.099 12.193 31.337 -99.200 -91.000 PHE 17 1.000 76.738 17.296 27.011 -99.200 -91.000 TRP 25 1.040 79.839 20.715 25.483 -99.200 -91.000 TRP6 25 1.020 77.857 21.916 25.918 -99.200 -91.000 HIS 31 0.900 85.704 30.071 32.838 -99.200 -91.000 TYR 50 0.840 65.931 28.147 37.475 -99.200 -91.000 PHE 53 1.000 74.937 21.357 31.083 -99.200 -91.000 TYR 59 0.840 64.982 34.157 26.011 -99.200 -91.000 TRP 60 1.040 66.929 28.442 26.710 -99.200 -91.000 TRP6 60 1.020 66.813 27.581 24.505 -99.200 -91.000 TYR 94 0.840 76.971 23.030 20.303 -99.200 -91.000 HIS 97 0.900 70.150 30.472 20.285 -99.200 -91.000 PHE 99 1.000 80.401 25.191 22.961 -99.200 -91.000 TRP 102 1.040 75.474 28.199 28.306 -99.200 -91.000 TRP6 102 1.020 74.977 26.745 26.506 -99.200 -91.000 TYR 103 0.840 78.699 37.903 30.224 -99.200 -91.000 TRP 105 1.040 82.484 28.667 24.922 -99.200 -91.000 TRP6 105 1.020 82.376 29.825 22.855 -99.200 -91.000 HIS 108 0.900 85.501 34.587 32.136 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gd6A1 LYS 1 HA -0.15 -0.05 0.22 -0.75 4.32 3.59 1gd6A1 LYS 1 HB2 -0.16 -0.03 0.04 -0.04 1.87 1.69 1gd6A1 LYS 1 HB3 -0.23 -0.02 0.05 -0.04 1.79 1.56 1gd6A1 LYS 1 HG2 -0.73 0.01 -0.44 -0.04 1.46 0.25 1gd6A1 LYS 1 HG3 -0.32 0.00 -0.05 -0.04 1.46 1.05 1gd6A1 LYS 1 HD2 -0.23 -0.03 -0.02 -0.04 1.69 1.37 1gd6A1 LYS 1 HD3 -0.52 0.07 -0.03 -0.04 1.68 1.16 1gd6A1 LYS 1 HE2 -1.03 -0.03 -0.14 -0.04 2.99 1.74 1gd6A1 LYS 1 HE3 -0.31 0.01 -0.06 -0.04 2.99 2.60 1gd6A1 THR 2 H -0.18 0.13 0.11 -0.55 8.28 7.80 1gd6A1 THR 2 HA -0.09 0.40 1.21 -0.75 4.39 5.16 1gd6A1 THR 2 HB -0.08 -0.10 0.14 -0.04 4.32 4.24 1gd6A1 THR 2 HG23 -0.02 0.05 -0.13 -0.04 1.22 1.07 1gd6A1 PHE 3 H 0.13 0.57 0.28 -0.55 8.34 8.77 1gd6A1 PHE 3 HA -0.04 0.05 0.63 -0.75 4.62 4.50 1gd6A1 PHE 3 HB2 -0.07 0.03 0.08 -0.04 3.15 3.14 1gd6A1 PHE 3 HB3 -0.05 -0.10 0.01 -0.04 3.06 2.88 1gd6A1 PHE 3 HD2 -0.07 0.01 -0.10 -0.04 7.28 7.08 1gd6A1 PHE 3 HE2 -0.05 0.01 -0.06 -0.04 7.38 7.23 1gd6A1 PHE 3 HZ -0.02 0.05 -0.01 -0.04 7.32 7.29 1gd6A1 THR 4 H 0.12 0.03 0.20 -0.55 8.28 8.08 1gd6A1 THR 4 HA 0.02 0.25 0.63 -0.75 4.39 4.54 1gd6A1 THR 4 HB 0.01 -0.02 0.16 -0.04 4.32 4.42 1gd6A1 THR 4 HG23 0.00 0.06 0.05 -0.04 1.22 1.29 1gd6A1 ARG 5 H 0.01 0.22 0.13 -0.55 8.46 8.26 1gd6A1 ARG 5 HA -0.01 0.14 0.32 -0.75 4.34 4.03 1gd6A1 ARG 5 HB2 -0.01 0.10 0.11 -0.04 1.90 2.05 1gd6A1 ARG 5 HB3 -0.00 -0.04 0.14 -0.04 1.80 1.86 1gd6A1 ARG 5 HG2 -0.01 -0.04 -0.35 -0.04 1.67 1.23 1gd6A1 ARG 5 HG3 -0.02 0.00 -0.03 -0.04 1.67 1.58 1gd6A1 ARG 5 HD2 -0.00 0.02 -0.00 -0.04 3.22 3.19 1gd6A1 ARG 5 HD3 -0.00 0.02 -0.15 -0.04 3.22 3.05 1gd6A1 CYS 6 H 0.01 0.12 -0.13 -0.55 8.50 7.96 1gd6A1 CYS 6 HA 0.01 0.10 0.51 -0.75 4.58 4.44 1gd6A1 CYS 6 HB2 0.02 0.01 -0.00 -0.04 2.97 2.95 1gd6A1 CYS 6 HB3 0.03 0.11 -0.01 -0.04 2.97 3.05 1gd6A1 GLY 7 H 0.04 0.04 -0.34 -0.55 8.43 7.63 1gd6A1 GLY 7 HA2 0.04 0.12 0.49 -0.51 4.01 4.15 1gd6A1 GLY 7 HA3 0.14 0.00 0.32 -0.51 4.01 3.96 1gd6A1 LEU 8 H -0.01 0.59 -0.21 -0.55 8.37 8.19 1gd6A1 LEU 8 HA -0.76 0.03 0.38 -0.75 4.35 3.25 1gd6A1 LEU 8 HB2 -0.16 0.03 0.02 -0.04 1.64 1.49 1gd6A1 LEU 8 HB3 -0.12 0.20 0.12 -0.04 1.64 1.80 1gd6A1 LEU 8 HG -0.27 -0.04 -0.33 -0.04 1.64 0.96 1gd6A1 LEU 8 HD13 -0.55 -0.01 -0.04 -0.04 0.93 0.29 1gd6A1 LEU 8 HD23 -0.14 0.01 -0.06 -0.04 0.89 0.65 1gd6A1 VAL 9 H -0.07 0.41 -0.13 -0.55 8.24 7.91 1gd6A1 VAL 9 HA -0.09 0.00 0.35 -0.75 4.13 3.63 1gd6A1 VAL 9 HB -0.00 0.06 0.14 -0.04 2.12 2.28 1gd6A1 VAL 9 HG13 -0.01 -0.00 -0.11 -0.04 0.97 0.81 1gd6A1 VAL 9 HG23 -0.02 0.05 0.02 -0.04 0.95 0.96 1gd6A1 HIS 10 H 0.07 0.45 -0.39 -0.55 8.41 8.00 1gd6A1 HIS 10 HA -0.03 0.02 0.45 -0.75 4.63 4.32 1gd6A1 HIS 10 HB2 -0.01 0.06 0.14 -0.04 3.26 3.41 1gd6A1 HIS 10 HB3 -0.01 0.15 0.22 -0.04 3.20 3.52 1gd6A1 HIS 10 HD2 0.00 0.02 0.01 -0.04 6.97 6.96 1gd6A1 HIS 10 HE1 0.00 -0.01 -0.04 -0.04 7.75 7.66 1gd6A1 GLU 11 H -0.01 0.54 -0.04 -0.55 8.60 8.56 1gd6A1 GLU 11 HA 0.14 0.01 0.39 -0.75 4.29 4.08 1gd6A1 GLU 11 HB2 -0.43 0.11 0.17 -0.04 2.09 1.90 1gd6A1 GLU 11 HB3 -0.11 -0.06 -0.08 -0.04 1.99 1.70 1gd6A1 GLU 11 HG2 0.13 0.05 0.05 -0.04 2.34 2.53 1gd6A1 GLU 11 HG3 0.01 -0.00 0.00 -0.04 2.34 2.31 1gd6A1 LEU 12 H -0.20 0.68 -0.14 -0.55 8.37 8.16 1gd6A1 LEU 12 HA -0.30 0.01 0.35 -0.75 4.35 3.66 1gd6A1 LEU 12 HB2 -0.26 0.12 0.09 -0.04 1.64 1.55 1gd6A1 LEU 12 HB3 -0.28 -0.02 -0.11 -0.04 1.64 1.19 1gd6A1 LEU 12 HG -1.43 -0.04 -0.06 -0.04 1.64 0.08 1gd6A1 LEU 12 HD13 -0.61 0.01 -0.09 -0.04 0.93 0.21 1gd6A1 LEU 12 HD23 -0.32 -0.00 -0.18 -0.04 0.89 0.35 1gd6A1 ARG 13 H -0.08 0.55 -0.22 -0.55 8.46 8.16 1gd6A1 ARG 13 HA 0.00 0.05 0.44 -0.75 4.34 4.08 1gd6A1 ARG 13 HB2 -0.14 0.16 0.19 -0.04 1.90 2.08 1gd6A1 ARG 13 HB3 -0.08 -0.05 0.01 -0.04 1.80 1.64 1gd6A1 ARG 13 HG2 -0.02 -0.05 0.04 -0.04 1.67 1.59 1gd6A1 ARG 13 HG3 -0.04 0.13 0.09 -0.04 1.67 1.81 1gd6A1 ARG 13 HD2 -0.07 0.02 -0.03 -0.04 3.22 3.10 1gd6A1 ARG 13 HD3 -0.06 -0.02 0.01 -0.04 3.22 3.10 1gd6A1 LYS 14 H -0.09 0.48 -0.17 -0.55 8.42 8.09 1gd6A1 LYS 14 HA -0.13 0.00 0.39 -0.75 4.32 3.83 1gd6A1 LYS 14 HB2 -0.10 0.11 0.16 -0.04 1.87 2.00 1gd6A1 LYS 14 HB3 -0.13 0.11 0.09 -0.04 1.79 1.81 1gd6A1 LYS 14 HG2 -0.22 -0.02 0.06 -0.04 1.46 1.24 1gd6A1 LYS 14 HG3 -0.10 -0.02 0.08 -0.04 1.46 1.38 1gd6A1 LYS 14 HD2 0.02 -0.03 0.01 -0.04 1.69 1.64 1gd6A1 LYS 14 HD3 0.11 0.01 -0.01 -0.04 1.68 1.75 1gd6A1 LYS 14 HE2 0.03 0.06 0.00 -0.04 2.99 3.04 1gd6A1 LYS 14 HE3 -0.11 -0.03 -0.02 -0.04 2.99 2.79 1gd6A1 HIS 15 H 0.10 0.31 -0.68 -0.55 8.41 7.59 1gd6A1 HIS 15 HA 0.03 0.17 0.87 -0.75 4.63 4.94 1gd6A1 HIS 15 HB2 0.16 0.05 0.05 -0.04 3.26 3.48 1gd6A1 HIS 15 HB3 0.15 -0.05 0.14 -0.04 3.20 3.39 1gd6A1 HIS 15 HD2 0.04 0.03 0.01 -0.04 6.97 7.01 1gd6A1 HIS 15 HE1 0.05 -0.07 -0.05 -0.04 7.75 7.63 1gd6A1 GLY 16 H 0.02 0.53 -0.33 -0.55 8.43 8.11 1gd6A1 GLY 16 HA2 -0.01 0.03 0.28 -0.51 4.01 3.80 1gd6A1 GLY 16 HA3 -0.04 0.02 0.35 -0.51 4.01 3.83 1gd6A1 PHE 17 H 0.29 0.45 -0.11 -0.55 8.34 8.43 1gd6A1 PHE 17 HA -0.17 0.05 0.51 -0.75 4.62 4.27 1gd6A1 PHE 17 HB2 -0.22 0.01 -0.11 -0.04 3.15 2.78 1gd6A1 PHE 17 HB3 -0.34 -0.05 -0.12 -0.04 3.06 2.51 1gd6A1 PHE 17 HD2 -1.25 0.05 -0.11 -0.04 7.28 5.93 1gd6A1 PHE 17 HE2 -1.29 -0.02 -0.06 -0.04 7.38 5.97 1gd6A1 PHE 17 HZ -0.69 -0.01 0.03 -0.04 7.32 6.60 1gd6A1 GLU 18 H 0.02 0.13 0.13 -0.55 8.60 8.34 1gd6A1 GLU 18 HA 0.04 0.08 0.39 -0.75 4.29 4.05 1gd6A1 GLU 18 HB2 0.14 -0.06 0.12 -0.04 2.09 2.25 1gd6A1 GLU 18 HB3 0.07 -0.08 0.03 -0.04 1.99 1.97 1gd6A1 GLU 18 HG2 -0.01 0.07 0.14 -0.04 2.34 2.49 1gd6A1 GLU 18 HG3 0.04 0.03 0.05 -0.04 2.34 2.41 1gd6A1 GLU 19 H 0.05 0.21 0.20 -0.55 8.60 8.52 1gd6A1 GLU 19 HA 0.07 0.11 0.39 -0.75 4.29 4.11 1gd6A1 GLU 19 HB2 0.03 0.10 0.15 -0.04 2.09 2.33 1gd6A1 GLU 19 HB3 0.04 -0.02 0.12 -0.04 1.99 2.09 1gd6A1 GLU 19 HG2 0.02 0.04 0.01 -0.04 2.34 2.37 1gd6A1 GLU 19 HG3 0.04 -0.02 -0.16 -0.04 2.34 2.16 1gd6A1 ASN 20 H 0.07 0.11 -0.20 -0.55 8.53 7.97 1gd6A1 ASN 20 HA 0.07 0.15 0.54 -0.75 4.76 4.77 1gd6A1 ASN 20 HB2 0.06 0.05 0.12 -0.04 2.88 3.07 1gd6A1 ASN 20 HB3 0.05 0.01 0.07 -0.04 2.79 2.87 1gd6A1 ASN 20 HD21 0.05 0.05 -0.03 -0.04 7.03 7.07 1gd6A1 ASN 20 HD22 0.05 -0.04 0.02 -0.04 7.74 7.73 1gd6A1 LEU 21 H 0.15 0.39 -0.52 -0.55 8.37 7.84 1gd6A1 LEU 21 HA 0.15 0.19 0.78 -0.75 4.35 4.72 1gd6A1 LEU 21 HB2 0.18 -0.06 0.01 -0.04 1.64 1.72 1gd6A1 LEU 21 HB3 0.40 0.01 -0.01 -0.04 1.64 1.99 1gd6A1 LEU 21 HG 0.13 -0.03 0.05 -0.04 1.64 1.74 1gd6A1 LEU 21 HD13 0.15 0.01 -0.03 -0.04 0.93 1.02 1gd6A1 LEU 21 HD23 -0.04 0.00 -0.02 -0.04 0.89 0.80 1gd6A1 MET 22 H 0.16 0.31 -0.30 -0.55 8.47 8.10 1gd6A1 MET 22 HA 0.30 0.02 0.29 -0.75 4.52 4.38 1gd6A1 MET 22 HB2 0.11 0.12 0.13 -0.04 2.15 2.46 1gd6A1 MET 22 HB3 0.08 0.02 0.07 -0.04 2.03 2.16 1gd6A1 MET 22 HG2 0.04 0.04 -0.02 -0.04 2.63 2.64 1gd6A1 MET 22 HG3 0.05 -0.07 -0.14 -0.04 2.56 2.36 1gd6A1 MET 22 HE3 0.04 0.02 -0.22 -0.04 2.10 1.90 1gd6A1 ARG 23 H 0.09 0.21 -0.19 -0.55 8.46 8.01 1gd6A1 ARG 23 HA 0.05 0.04 0.32 -0.75 4.34 3.99 1gd6A1 ARG 23 HB2 0.04 0.05 -0.03 -0.04 1.90 1.91 1gd6A1 ARG 23 HB3 0.03 0.08 0.01 -0.04 1.80 1.87 1gd6A1 ARG 23 HG2 0.05 -0.08 0.03 -0.04 1.67 1.63 1gd6A1 ARG 23 HG3 0.04 0.06 0.00 -0.04 1.67 1.74 1gd6A1 ARG 23 HD2 0.03 -0.06 0.00 -0.04 3.22 3.15 1gd6A1 ARG 23 HD3 0.03 -0.05 0.00 -0.04 3.22 3.16 1gd6A1 ASN 24 H 0.05 0.18 -0.35 -0.55 8.53 7.86 1gd6A1 ASN 24 HA -0.02 0.12 0.48 -0.75 4.76 4.58 1gd6A1 ASN 24 HB2 -0.14 0.17 0.15 -0.04 2.88 3.02 1gd6A1 ASN 24 HB3 -1.05 -0.02 -0.03 -0.04 2.79 1.64 1gd6A1 ASN 24 HD21 0.17 0.05 0.02 -0.04 7.03 7.23 1gd6A1 ASN 24 HD22 0.12 -0.02 0.05 -0.04 7.74 7.85 1gd6A1 TRP 25 H 0.11 0.45 -0.06 -0.55 7.97 7.93 1gd6A1 TRP 25 HA -0.17 0.03 0.37 -0.75 4.62 4.09 1gd6A1 TRP 25 HB2 -0.03 0.09 0.08 -0.04 3.23 3.33 1gd6A1 TRP 25 HB3 -0.11 -0.03 -0.08 -0.04 3.23 2.96 1gd6A1 TRP 25 HD1 0.13 0.02 -0.31 -0.04 7.22 7.02 1gd6A1 TRP 25 HE1 -0.12 -0.04 -0.05 -0.04 10.20 9.95 1gd6A1 TRP 25 HE3 -0.07 -0.05 0.00 -0.04 7.59 7.43 1gd6A1 TRP 25 HZ2 -0.45 0.01 -0.07 -0.04 7.44 6.89 1gd6A1 TRP 25 HZ3 -0.43 0.01 -0.06 -0.04 7.13 6.61 1gd6A1 TRP 25 HH2 0.01 0.10 -0.13 -0.04 7.19 7.12 1gd6A1 VAL 26 H 0.12 0.57 -0.22 -0.55 8.24 8.15 1gd6A1 VAL 26 HA -0.01 -0.01 0.37 -0.75 4.13 3.73 1gd6A1 VAL 26 HB 0.03 0.14 0.08 -0.04 2.12 2.33 1gd6A1 VAL 26 HG13 -0.01 -0.02 -0.13 -0.04 0.97 0.77 1gd6A1 VAL 26 HG23 0.01 0.03 -0.03 -0.04 0.95 0.91 1gd6A1 CYS 27 H 0.03 0.49 -0.19 -0.55 8.50 8.30 1gd6A1 CYS 27 HA 0.11 -0.01 0.40 -0.75 4.58 4.33 1gd6A1 CYS 27 HB2 0.02 0.05 0.21 -0.04 2.97 3.20 1gd6A1 CYS 27 HB3 0.02 0.09 0.21 -0.04 2.97 3.25 1gd6A1 LEU 28 H 0.02 0.72 -0.11 -0.55 8.37 8.45 1gd6A1 LEU 28 HA 0.14 -0.02 0.24 -0.75 4.35 3.96 1gd6A1 LEU 28 HB2 -0.21 0.04 0.07 -0.04 1.64 1.50 1gd6A1 LEU 28 HB3 -0.12 0.09 0.15 -0.04 1.64 1.72 1gd6A1 LEU 28 HG -0.15 -0.12 -0.05 -0.04 1.64 1.28 1gd6A1 LEU 28 HD13 -1.19 -0.00 -0.03 -0.04 0.93 -0.34 1gd6A1 LEU 28 HD23 -0.54 0.01 -0.28 -0.04 0.89 0.04 1gd6A1 VAL 29 H 0.01 0.71 -0.04 -0.55 8.24 8.37 1gd6A1 VAL 29 HA -0.07 0.11 0.45 -0.75 4.13 3.86 1gd6A1 VAL 29 HB -0.10 0.06 0.12 -0.04 2.12 2.16 1gd6A1 VAL 29 HG13 -0.19 -0.00 -0.14 -0.04 0.97 0.60 1gd6A1 VAL 29 HG23 -0.30 0.03 -0.04 -0.04 0.95 0.61 1gd6A1 GLU 30 H -0.03 0.73 -0.11 -0.55 8.60 8.65 1gd6A1 GLU 30 HA -0.09 -0.14 0.46 -0.75 4.29 3.77 1gd6A1 GLU 30 HB2 -0.12 0.15 0.10 -0.04 2.09 2.18 1gd6A1 GLU 30 HB3 -0.19 -0.04 0.04 -0.04 1.99 1.75 1gd6A1 GLU 30 HG2 -0.07 -0.08 -0.02 -0.04 2.34 2.13 1gd6A1 GLU 30 HG3 -0.05 0.24 0.10 -0.04 2.34 2.58 1gd6A1 HIS 31 H 0.07 0.47 -0.37 -0.55 8.41 8.04 1gd6A1 HIS 31 HA -0.08 0.10 0.68 -0.75 4.63 4.57 1gd6A1 HIS 31 HB2 0.02 0.12 -0.02 -0.04 3.26 3.34 1gd6A1 HIS 31 HB3 -0.03 -0.07 0.01 -0.04 3.20 3.06 1gd6A1 HIS 31 HD2 -0.72 -0.02 0.03 -0.04 6.97 6.21 1gd6A1 HIS 31 HE1 -0.06 -0.03 -0.02 -0.04 7.75 7.60 1gd6A1 GLU 32 H 0.07 0.28 -0.13 -0.55 8.60 8.27 1gd6A1 GLU 32 HA 0.16 0.10 0.85 -0.75 4.29 4.65 1gd6A1 GLU 32 HB2 0.10 0.07 0.08 -0.04 2.09 2.30 1gd6A1 GLU 32 HB3 0.21 -0.01 -0.14 -0.04 1.99 2.01 1gd6A1 GLU 32 HG2 0.24 0.02 -0.13 -0.04 2.34 2.42 1gd6A1 GLU 32 HG3 0.24 -0.02 -0.13 -0.04 2.34 2.39 1gd6A1 SER 33 H 0.00 0.46 0.18 -0.55 8.46 8.56 1gd6A1 SER 33 HA 0.02 0.22 0.81 -0.75 4.49 4.78 1gd6A1 SER 33 HB2 0.01 -0.00 0.10 -0.04 3.95 4.01 1gd6A1 SER 33 HB3 0.04 0.14 -0.23 -0.04 3.93 3.84 1gd6A1 SER 34 H -0.04 0.26 0.06 -0.55 8.46 8.19 1gd6A1 SER 34 HA -0.07 0.11 0.41 -0.75 4.49 4.19 1gd6A1 SER 34 HB2 -0.03 0.23 -0.03 -0.04 3.95 4.08 1gd6A1 SER 34 HB3 -0.04 -0.06 0.22 -0.04 3.93 4.01 1gd6A1 ARG 35 H -0.05 0.17 -0.29 -0.55 8.46 7.75 1gd6A1 ARG 35 HA -0.03 -0.02 0.16 -0.75 4.34 3.70 1gd6A1 ARG 35 HB2 0.04 0.30 0.09 -0.04 1.90 2.29 1gd6A1 ARG 35 HB3 0.12 -0.16 0.14 -0.04 1.80 1.86 1gd6A1 ARG 35 HG2 -0.06 -0.03 -0.15 -0.04 1.67 1.38 1gd6A1 ARG 35 HG3 -0.04 -0.03 -0.40 -0.04 1.67 1.16 1gd6A1 ARG 35 HD2 0.04 0.24 -0.39 -0.04 3.22 3.07 1gd6A1 ARG 35 HD3 -0.03 -0.07 -0.20 -0.04 3.22 2.88 1gd6A1 ASP 36 H -0.01 0.24 -0.37 -0.55 8.40 7.72 1gd6A1 ASP 36 HA -0.01 0.26 0.95 -0.75 4.63 5.08 1gd6A1 ASP 36 HB2 -0.01 0.12 -0.09 -0.04 2.71 2.69 1gd6A1 ASP 36 HB3 -0.00 0.05 0.11 -0.04 2.70 2.82 1gd6A1 THR 37 H -0.01 0.81 0.24 -0.55 8.28 8.78 1gd6A1 THR 37 HA 0.04 -0.15 0.45 -0.75 4.39 3.98 1gd6A1 THR 37 HB 0.07 0.11 0.01 -0.04 4.32 4.47 1gd6A1 THR 37 HG23 0.14 0.01 0.01 -0.04 1.22 1.34 1gd6A1 SER 38 H 0.00 0.08 -0.38 -0.55 8.46 7.62 1gd6A1 SER 38 HA 0.05 0.25 0.97 -0.75 4.49 4.99 1gd6A1 SER 38 HB2 0.02 -0.02 0.14 -0.04 3.95 4.04 1gd6A1 SER 38 HB3 0.00 0.07 -0.04 -0.04 3.93 3.93 1gd6A1 LYS 39 H 0.02 0.25 -0.30 -0.55 8.42 7.84 1gd6A1 LYS 39 HA -0.00 0.06 0.58 -0.75 4.32 4.20 1gd6A1 LYS 39 HB2 0.01 0.00 0.07 -0.04 1.87 1.90 1gd6A1 LYS 39 HB3 0.02 0.07 0.01 -0.04 1.79 1.85 1gd6A1 LYS 39 HG2 -0.00 0.05 -0.15 -0.04 1.46 1.32 1gd6A1 LYS 39 HG3 -0.00 -0.05 0.05 -0.04 1.46 1.41 1gd6A1 LYS 39 HD2 0.01 0.08 0.02 -0.04 1.69 1.76 1gd6A1 LYS 39 HD3 0.02 0.10 -0.02 -0.04 1.68 1.74 1gd6A1 LYS 39 HE2 0.00 -0.00 -0.09 -0.04 2.99 2.86 1gd6A1 LYS 39 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.90 1gd6A1 THR 40 H -0.03 0.22 0.26 -0.55 8.28 8.18 1gd6A1 THR 40 HA -0.13 0.41 1.00 -0.75 4.39 4.92 1gd6A1 THR 40 HB -0.27 -0.06 0.01 -0.04 4.32 3.97 1gd6A1 THR 40 HG23 -0.15 0.01 -0.15 -0.04 1.22 0.89 1gd6A1 ASN 41 H -0.13 0.38 0.32 -0.55 8.53 8.55 1gd6A1 ASN 41 HA -0.04 0.16 0.88 -0.75 4.76 5.00 1gd6A1 ASN 41 HB2 -0.00 0.11 -0.16 -0.04 2.88 2.78 1gd6A1 ASN 41 HB3 -0.00 -0.07 0.05 -0.04 2.79 2.72 1gd6A1 ASN 41 HD21 -0.02 -0.01 -0.14 -0.04 7.03 6.83 1gd6A1 ASN 41 HD22 0.01 -0.07 -0.16 -0.04 7.74 7.47 1gd6A1 THR 42 H -0.03 0.22 0.16 -0.55 8.28 8.07 1gd6A1 THR 42 HA -0.04 0.21 1.04 -0.75 4.39 4.84 1gd6A1 THR 42 HB -0.02 -0.02 0.12 -0.04 4.32 4.36 1gd6A1 THR 42 HG23 -0.02 0.04 -0.14 -0.04 1.22 1.06 1gd6A1 ASN 43 H -0.01 0.73 0.26 -0.55 8.53 8.97 1gd6A1 ASN 43 HA -0.01 0.22 0.77 -0.75 4.76 4.98 1gd6A1 ASN 43 HB2 0.00 -0.12 0.04 -0.04 2.88 2.76 1gd6A1 ASN 43 HB3 -0.00 -0.12 0.16 -0.04 2.79 2.79 1gd6A1 ASN 43 HD21 0.04 0.03 -0.22 -0.04 7.03 6.84 1gd6A1 ASN 43 HD22 0.02 -0.13 -0.19 -0.04 7.74 7.40 1gd6A1 ARG 44 H -0.01 0.14 0.17 -0.55 8.46 8.21 1gd6A1 ARG 44 HA -0.00 0.16 0.44 -0.75 4.34 4.18 1gd6A1 ARG 44 HB2 -0.00 0.01 0.19 -0.04 1.90 2.06 1gd6A1 ARG 44 HB3 0.01 -0.01 0.10 -0.04 1.80 1.85 1gd6A1 ARG 44 HG2 0.01 0.01 0.03 -0.04 1.67 1.68 1gd6A1 ARG 44 HG3 0.00 0.02 0.01 -0.04 1.67 1.66 1gd6A1 ARG 44 HD2 0.00 0.02 0.03 -0.04 3.22 3.22 1gd6A1 ARG 44 HD3 -0.00 0.03 0.05 -0.04 3.22 3.25 1gd6A1 ASN 45 H 0.00 0.05 -0.01 -0.55 8.53 8.03 1gd6A1 ASN 45 HA -0.00 0.15 0.37 -0.75 4.76 4.52 1gd6A1 ASN 45 HB2 -0.01 0.05 0.14 -0.04 2.88 3.03 1gd6A1 ASN 45 HB3 0.01 0.03 0.11 -0.04 2.79 2.90 1gd6A1 ASN 45 HD21 0.02 0.01 0.01 -0.04 7.03 7.04 1gd6A1 ASN 45 HD22 0.02 0.06 0.05 -0.04 7.74 7.83 1gd6A1 GLY 46 H -0.01 0.30 -0.93 -0.55 8.43 7.24 1gd6A1 GLY 46 HA2 -0.01 0.09 0.26 -0.51 4.01 3.84 1gd6A1 GLY 46 HA3 -0.01 0.14 0.62 -0.51 4.01 4.25 1gd6A1 SER 47 H -0.01 -0.06 -0.25 -0.55 8.46 7.59 1gd6A1 SER 47 HA 0.01 0.21 0.73 -0.75 4.49 4.68 1gd6A1 SER 47 HB2 -0.01 -0.15 0.14 -0.04 3.95 3.89 1gd6A1 SER 47 HB3 -0.05 0.07 -0.00 -0.04 3.93 3.90 1gd6A1 LYS 48 H 0.10 0.10 0.26 -0.55 8.42 8.32 1gd6A1 LYS 48 HA -0.05 0.41 1.18 -0.75 4.32 5.11 1gd6A1 LYS 48 HB2 0.02 -0.08 0.05 -0.04 1.87 1.82 1gd6A1 LYS 48 HB3 -0.51 0.07 -0.04 -0.04 1.79 1.27 1gd6A1 LYS 48 HG2 -0.09 0.05 -0.12 -0.04 1.46 1.25 1gd6A1 LYS 48 HG3 -0.01 -0.01 -0.20 -0.04 1.46 1.19 1gd6A1 LYS 48 HD2 -0.14 -0.02 -0.08 -0.04 1.69 1.41 1gd6A1 LYS 48 HD3 -0.14 0.01 -0.12 -0.04 1.68 1.40 1gd6A1 LYS 48 HE2 0.04 -0.02 -0.04 -0.04 2.99 2.93 1gd6A1 LYS 48 HE3 0.01 0.00 -0.05 -0.04 2.99 2.91 1gd6A1 ASP 49 H -0.10 0.55 0.35 -0.55 8.40 8.65 1gd6A1 ASP 49 HA 0.22 0.26 0.60 -0.75 4.63 4.96 1gd6A1 ASP 49 HB2 0.05 -0.04 0.05 -0.04 2.71 2.74 1gd6A1 ASP 49 HB3 0.16 0.07 -0.20 -0.04 2.70 2.68 1gd6A1 TYR 50 H 0.45 0.59 0.15 -0.55 8.29 8.93 1gd6A1 TYR 50 HA 0.08 0.31 1.18 -0.75 4.56 5.38 1gd6A1 TYR 50 HB2 0.11 -0.07 0.01 -0.04 3.06 3.07 1gd6A1 TYR 50 HB3 0.08 0.09 -0.13 -0.04 2.98 2.99 1gd6A1 TYR 50 HD2 0.08 0.17 -0.16 -0.04 7.15 7.19 1gd6A1 TYR 50 HE2 0.04 -0.01 -0.15 -0.04 6.85 6.70 1gd6A1 GLY 51 H 0.14 0.40 0.16 -0.55 8.43 8.59 1gd6A1 GLY 51 HA2 0.10 0.18 0.26 -0.51 4.01 4.03 1gd6A1 GLY 51 HA3 0.16 0.18 0.52 -0.51 4.01 4.36 1gd6A1 LEU 52 H 0.05 0.21 0.20 -0.55 8.37 8.28 1gd6A1 LEU 52 HA -0.09 0.09 0.22 -0.75 4.35 3.82 1gd6A1 LEU 52 HB2 -0.14 0.01 0.12 -0.04 1.64 1.59 1gd6A1 LEU 52 HB3 -1.01 -0.00 -0.15 -0.04 1.64 0.43 1gd6A1 LEU 52 HG 0.01 0.06 -0.12 -0.04 1.64 1.55 1gd6A1 LEU 52 HD13 -0.54 -0.01 -0.10 -0.04 0.93 0.24 1gd6A1 LEU 52 HD23 -0.10 0.01 -0.24 -0.04 0.89 0.52 1gd6A1 PHE 53 H 0.27 0.10 -0.18 -0.55 8.34 7.97 1gd6A1 PHE 53 HA 0.13 0.19 0.74 -0.75 4.62 4.93 1gd6A1 PHE 53 HB2 0.29 -0.00 -0.06 -0.04 3.15 3.33 1gd6A1 PHE 53 HB3 0.42 0.00 0.05 -0.04 3.06 3.49 1gd6A1 PHE 53 HD2 0.05 0.01 -0.07 -0.04 7.28 7.24 1gd6A1 PHE 53 HE2 -0.35 -0.02 -0.14 -0.04 7.38 6.83 1gd6A1 PHE 53 HZ -0.54 0.00 -0.10 -0.04 7.32 6.65 1gd6A1 GLN 54 H 0.24 0.52 -0.61 -0.55 8.47 8.07 1gd6A1 GLN 54 HA 0.23 0.05 -0.08 -0.75 4.36 3.80 1gd6A1 GLN 54 HB2 0.39 0.02 -0.35 -0.04 2.15 2.17 1gd6A1 GLN 54 HB3 0.24 -0.12 0.05 -0.04 2.02 2.14 1gd6A1 GLN 54 HG2 0.15 0.07 -0.41 -0.04 2.40 2.18 1gd6A1 GLN 54 HG3 0.16 0.08 -0.15 -0.04 2.39 2.45 1gd6A1 GLN 54 HE21 0.05 0.03 -0.44 -0.04 6.97 6.57 1gd6A1 GLN 54 HE22 0.10 0.57 -0.21 -0.04 7.69 8.11 1gd6A1 ILE 55 H 0.33 0.46 -0.05 -0.55 8.25 8.44 1gd6A1 ILE 55 HA 0.17 0.09 0.54 -0.75 4.18 4.22 1gd6A1 ILE 55 HB 0.24 0.05 0.05 -0.04 1.89 2.18 1gd6A1 ILE 55 HG12 0.04 0.02 -0.10 -0.04 1.49 1.41 1gd6A1 ILE 55 HG13 0.38 0.03 -0.28 -0.04 1.21 1.29 1gd6A1 ILE 55 HG23 0.19 -0.02 -0.21 -0.04 0.93 0.85 1gd6A1 ILE 55 HD13 0.12 -0.01 -0.07 -0.04 0.88 0.88 1gd6A1 ASN 56 H 0.34 0.12 0.19 -0.55 8.53 8.63 1gd6A1 ASN 56 HA 0.27 0.40 0.88 -0.75 4.76 5.55 1gd6A1 ASN 56 HB2 0.23 0.16 0.11 -0.04 2.88 3.34 1gd6A1 ASN 56 HB3 0.41 -0.09 0.13 -0.04 2.79 3.20 1gd6A1 ASN 56 HD21 0.04 -0.07 -0.09 -0.04 7.03 6.87 1gd6A1 ASN 56 HD22 0.11 0.13 -0.13 -0.04 7.74 7.81 1gd6A1 ASP 57 H 0.16 0.38 0.31 -0.55 8.40 8.70 1gd6A1 ASP 57 HA 0.09 0.14 0.48 -0.75 4.63 4.58 1gd6A1 ASP 57 HB2 0.09 -0.15 0.36 -0.04 2.71 2.97 1gd6A1 ASP 57 HB3 0.01 0.08 -0.04 -0.04 2.70 2.71 1gd6A1 ARG 58 H -0.19 0.03 0.02 -0.55 8.46 7.77 1gd6A1 ARG 58 HA -0.22 0.13 0.52 -0.75 4.34 4.02 1gd6A1 ARG 58 HB2 -1.09 -0.07 0.10 -0.04 1.90 0.79 1gd6A1 ARG 58 HB3 -0.84 0.07 -0.02 -0.04 1.80 0.96 1gd6A1 ARG 58 HG2 -0.21 0.07 0.03 -0.04 1.67 1.52 1gd6A1 ARG 58 HG3 -0.22 -0.11 0.05 -0.04 1.67 1.35 1gd6A1 ARG 58 HD2 -0.14 -0.00 -0.01 -0.04 3.22 3.03 1gd6A1 ARG 58 HD3 -0.40 -0.01 0.01 -0.04 3.22 2.78 1gd6A1 TYR 59 H -0.39 -0.03 -0.16 -0.55 8.29 7.16 1gd6A1 TYR 59 HA -0.35 0.30 1.09 -0.75 4.56 4.86 1gd6A1 TYR 59 HB2 -1.33 0.01 0.00 -0.04 3.06 1.71 1gd6A1 TYR 59 HB3 -0.98 0.04 0.06 -0.04 2.98 2.06 1gd6A1 TYR 59 HD2 -0.13 0.05 -0.05 -0.04 7.15 6.97 1gd6A1 TYR 59 HE2 -0.05 0.03 -0.02 -0.04 6.85 6.77 1gd6A1 TRP 60 H 0.07 0.33 0.05 -0.55 7.97 7.87 1gd6A1 TRP 60 HA 0.05 0.13 1.23 -0.75 4.62 5.28 1gd6A1 TRP 60 HB2 0.05 0.07 0.02 -0.04 3.23 3.33 1gd6A1 TRP 60 HB3 0.05 0.01 -0.01 -0.04 3.23 3.24 1gd6A1 TRP 60 HD1 0.08 -0.12 0.12 -0.04 7.22 7.26 1gd6A1 TRP 60 HE1 -0.04 0.04 0.01 -0.04 10.20 10.17 1gd6A1 TRP 60 HE3 0.04 -0.03 -0.15 -0.04 7.59 7.41 1gd6A1 TRP 60 HZ2 -0.15 0.02 -0.02 -0.04 7.44 7.25 1gd6A1 TRP 60 HZ3 0.03 0.08 -0.13 -0.04 7.13 7.08 1gd6A1 TRP 60 HH2 0.12 0.06 -0.03 -0.04 7.19 7.30 1gd6A1 CYS 61 H 0.11 0.36 0.13 -0.55 8.50 8.55 1gd6A1 CYS 61 HA 0.05 0.33 0.83 -0.75 4.58 5.03 1gd6A1 CYS 61 HB2 -0.06 -0.04 -0.25 -0.04 2.97 2.58 1gd6A1 CYS 61 HB3 0.05 0.02 -0.32 -0.04 2.97 2.68 1gd6A1 SER 62 H -0.02 0.44 0.28 -0.55 8.46 8.62 1gd6A1 SER 62 HA -0.03 0.26 0.93 -0.75 4.49 4.90 1gd6A1 SER 62 HB2 -0.01 -0.14 0.04 -0.04 3.95 3.80 1gd6A1 SER 62 HB3 -0.01 -0.02 -0.09 -0.04 3.93 3.77 1gd6A1 LYS 63 H -0.02 0.22 0.18 -0.55 8.42 8.25 1gd6A1 LYS 63 HA -0.03 0.05 0.57 -0.75 4.32 4.16 1gd6A1 LYS 63 HB2 0.02 0.01 0.04 -0.04 1.87 1.89 1gd6A1 LYS 63 HB3 0.04 0.03 0.14 -0.04 1.79 1.96 1gd6A1 LYS 63 HG2 0.07 -0.01 -0.00 -0.04 1.46 1.48 1gd6A1 LYS 63 HG3 0.02 0.03 0.10 -0.04 1.46 1.57 1gd6A1 LYS 63 HD2 0.09 0.02 0.02 -0.04 1.69 1.78 1gd6A1 LYS 63 HD3 0.09 -0.03 0.03 -0.04 1.68 1.74 1gd6A1 LYS 63 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 1gd6A1 LYS 63 HE3 0.03 0.04 0.01 -0.04 2.99 3.03 1gd6A1 GLY 64 H -0.01 -0.07 -0.35 -0.55 8.43 7.45 1gd6A1 GLY 64 HA2 0.00 0.12 0.39 -0.51 4.01 4.02 1gd6A1 GLY 64 HA3 -0.00 -0.02 0.32 -0.51 4.01 3.80 1gd6A1 ALA 65 H 0.00 0.11 0.14 -0.55 8.40 8.11 1gd6A1 ALA 65 HA 0.00 0.18 0.69 -0.75 4.34 4.46 1gd6A1 ALA 65 HB3 0.01 0.01 0.06 -0.04 1.41 1.45 1gd6A1 SER 66 H -0.00 -0.05 -0.08 -0.55 8.46 7.79 1gd6A1 SER 66 HA 0.00 0.25 0.82 -0.75 4.49 4.81 1gd6A1 SER 66 HB2 0.00 -0.04 -0.03 -0.04 3.95 3.84 1gd6A1 SER 66 HB3 -0.00 -0.07 0.02 -0.04 3.93 3.83 1gd6A1 PRO 67 HA 0.00 -0.03 0.12 -0.51 4.44 4.02 1gd6A1 PRO 67 HB2 0.01 0.20 -0.35 -0.04 2.28 2.11 1gd6A1 PRO 67 HB3 0.01 -0.06 -0.03 -0.04 2.02 1.90 1gd6A1 PRO 67 HG2 0.01 0.03 0.03 -0.04 2.03 2.05 1gd6A1 PRO 67 HG3 0.01 0.06 0.03 -0.04 2.03 2.09 1gd6A1 PRO 67 HD2 0.01 0.07 0.20 -0.04 3.68 3.92 1gd6A1 PRO 67 HD3 0.01 0.15 0.10 -0.04 3.65 3.87 1gd6A1 GLY 68 H 0.01 0.26 0.04 -0.55 8.43 8.20 1gd6A1 GLY 68 HA2 0.01 0.17 0.47 -0.51 4.01 4.15 1gd6A1 GLY 68 HA3 -0.00 -0.00 0.26 -0.51 4.01 3.76 1gd6A1 LYS 69 H -0.01 0.11 0.06 -0.55 8.42 8.03 1gd6A1 LYS 69 HA -0.03 0.09 0.27 -0.75 4.32 3.89 1gd6A1 LYS 69 HB2 0.03 0.17 -0.62 -0.04 1.87 1.41 1gd6A1 LYS 69 HB3 -0.02 0.06 -0.38 -0.04 1.79 1.41 1gd6A1 LYS 69 HG2 -0.02 -0.18 -0.45 -0.04 1.46 0.76 1gd6A1 LYS 69 HG3 -0.03 0.32 -0.55 -0.04 1.46 1.16 1gd6A1 LYS 69 HD2 -0.10 0.12 -0.19 -0.04 1.69 1.48 1gd6A1 LYS 69 HD3 -0.06 -0.06 0.00 -0.04 1.68 1.52 1gd6A1 LYS 69 HE2 -0.06 0.03 0.06 -0.04 2.99 2.97 1gd6A1 LYS 69 HE3 -0.04 -0.14 -0.02 -0.04 2.99 2.75 1gd6A1 ASP 70 H -0.10 0.49 0.25 -0.55 8.40 8.49 1gd6A1 ASP 70 HA 0.03 0.03 0.31 -0.75 4.63 4.24 1gd6A1 ASP 70 HB2 -0.33 0.13 0.20 -0.04 2.71 2.67 1gd6A1 ASP 70 HB3 0.15 0.00 0.06 -0.04 2.70 2.87 1gd6A1 CYS 71 H 0.20 0.41 -0.21 -0.55 8.50 8.36 1gd6A1 CYS 71 HA 0.17 0.17 0.85 -0.75 4.58 5.02 1gd6A1 CYS 71 HB2 0.22 0.35 0.11 -0.04 2.97 3.61 1gd6A1 CYS 71 HB3 0.12 -0.07 0.02 -0.04 2.97 2.99 1gd6A1 ASN 72 H 0.08 0.60 -0.28 -0.55 8.53 8.38 1gd6A1 ASN 72 HA 0.03 -0.08 0.10 -0.75 4.76 4.06 1gd6A1 ASN 72 HB2 0.04 0.02 -0.19 -0.04 2.88 2.70 1gd6A1 ASN 72 HB3 0.04 0.13 0.01 -0.04 2.79 2.93 1gd6A1 ASN 72 HD21 0.02 -0.04 -0.02 -0.04 7.03 6.94 1gd6A1 ASN 72 HD22 0.02 0.01 -0.01 -0.04 7.74 7.72 1gd6A1 VAL 73 H 0.04 0.48 0.12 -0.55 8.24 8.34 1gd6A1 VAL 73 HA 0.02 0.12 0.74 -0.75 4.13 4.27 1gd6A1 VAL 73 HB 0.04 0.24 -0.37 -0.04 2.12 2.00 1gd6A1 VAL 73 HG13 0.06 -0.02 -0.29 -0.04 0.97 0.68 1gd6A1 VAL 73 HG23 0.02 0.01 -0.06 -0.04 0.95 0.89 1gd6A1 LYS 74 H 0.00 0.19 0.11 -0.55 8.42 8.16 1gd6A1 LYS 74 HA -0.03 0.20 0.72 -0.75 4.32 4.46 1gd6A1 LYS 74 HB2 -0.01 -0.13 0.03 -0.04 1.87 1.72 1gd6A1 LYS 74 HB3 -0.02 0.18 -0.04 -0.04 1.79 1.86 1gd6A1 LYS 74 HG2 -0.00 0.07 -0.62 -0.04 1.46 0.87 1gd6A1 LYS 74 HG3 0.00 -0.12 -0.13 -0.04 1.46 1.17 1gd6A1 LYS 74 HD2 0.01 0.04 -0.07 -0.04 1.69 1.62 1gd6A1 LYS 74 HD3 0.01 -0.08 -0.04 -0.04 1.68 1.53 1gd6A1 LYS 74 HE2 0.00 0.37 -0.19 -0.04 2.99 3.13 1gd6A1 LYS 74 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.90 1gd6A1 CYS 75 H -0.13 0.63 0.11 -0.55 8.50 8.56 1gd6A1 CYS 75 HA -0.25 0.06 0.18 -0.75 4.58 3.81 1gd6A1 CYS 75 HB2 -0.45 0.03 -0.06 -0.04 2.97 2.45 1gd6A1 CYS 75 HB3 -1.76 0.02 -0.14 -0.04 2.97 1.04 1gd6A1 SER 76 H -0.07 0.18 -0.29 -0.55 8.46 7.73 1gd6A1 SER 76 HA 0.07 0.10 0.32 -0.75 4.49 4.23 1gd6A1 SER 76 HB2 0.04 0.03 0.02 -0.04 3.95 4.00 1gd6A1 SER 76 HB3 0.03 0.05 0.04 -0.04 3.93 4.01 1gd6A1 ASP 77 H -0.01 0.48 -0.46 -0.55 8.40 7.86 1gd6A1 ASP 77 HA 0.03 0.08 0.52 -0.75 4.63 4.51 1gd6A1 ASP 77 HB2 0.01 0.21 0.09 -0.04 2.71 2.98 1gd6A1 ASP 77 HB3 0.03 -0.07 0.10 -0.04 2.70 2.72 1gd6A1 LEU 78 H 0.04 0.58 -0.59 -0.55 8.37 7.85 1gd6A1 LEU 78 HA 0.09 0.06 0.78 -0.75 4.35 4.53 1gd6A1 LEU 78 HB2 0.11 0.15 -0.04 -0.04 1.64 1.83 1gd6A1 LEU 78 HB3 0.16 -0.08 0.05 -0.04 1.64 1.74 1gd6A1 LEU 78 HG 0.01 0.05 -0.23 -0.04 1.64 1.43 1gd6A1 LEU 78 HD13 0.06 -0.01 -0.15 -0.04 0.93 0.78 1gd6A1 LEU 78 HD23 0.08 -0.00 -0.26 -0.04 0.89 0.66 1gd6A1 LEU 79 H 0.08 0.31 -0.28 -0.55 8.37 7.94 1gd6A1 LEU 79 HA 0.11 0.43 1.02 -0.75 4.35 5.15 1gd6A1 LEU 79 HB2 0.10 0.07 0.10 -0.04 1.64 1.87 1gd6A1 LEU 79 HB3 0.08 -0.03 0.19 -0.04 1.64 1.84 1gd6A1 LEU 79 HG 0.12 -0.01 -0.01 -0.04 1.64 1.70 1gd6A1 LEU 79 HD13 0.14 0.02 -0.07 -0.04 0.93 0.98 1gd6A1 LEU 79 HD23 0.37 -0.02 -0.15 -0.04 0.89 1.05 1gd6A1 THR 80 H 0.07 0.06 -0.25 -0.55 8.28 7.61 1gd6A1 THR 80 HA 0.03 0.15 0.66 -0.75 4.39 4.48 1gd6A1 THR 80 HB 0.04 -0.18 0.16 -0.04 4.32 4.30 1gd6A1 THR 80 HG23 0.04 0.00 0.01 -0.04 1.22 1.23 1gd6A1 ASP 81 H 0.02 0.09 0.15 -0.55 8.40 8.11 1gd6A1 ASP 81 HA -0.01 0.17 0.45 -0.75 4.63 4.49 1gd6A1 ASP 81 HB2 0.00 -0.07 0.11 -0.04 2.71 2.71 1gd6A1 ASP 81 HB3 -0.03 -0.02 -0.00 -0.04 2.70 2.61 1gd6A1 ASP 82 H 0.04 0.02 -0.09 -0.55 8.40 7.83 1gd6A1 ASP 82 HA 0.10 0.09 0.59 -0.75 4.63 4.65 1gd6A1 ASP 82 HB2 0.06 0.05 0.09 -0.04 2.71 2.87 1gd6A1 ASP 82 HB3 0.05 0.01 0.13 -0.04 2.70 2.85 1gd6A1 ILE 83 H 0.08 0.19 0.12 -0.55 8.25 8.09 1gd6A1 ILE 83 HA 0.05 0.29 0.87 -0.75 4.18 4.64 1gd6A1 ILE 83 HB 0.06 -0.08 0.11 -0.04 1.89 1.94 1gd6A1 ILE 83 HG12 -0.02 0.03 0.01 -0.04 1.49 1.46 1gd6A1 ILE 83 HG13 -0.50 -0.01 -0.28 -0.04 1.21 0.38 1gd6A1 ILE 83 HG23 0.12 0.08 -0.11 -0.04 0.93 0.98 1gd6A1 ILE 83 HD13 -0.18 0.01 -0.12 -0.04 0.88 0.55 1gd6A1 THR 84 H 0.02 0.12 -0.17 -0.55 8.28 7.71 1gd6A1 THR 84 HA -0.30 0.12 0.30 -0.75 4.39 3.75 1gd6A1 THR 84 HB 0.21 0.09 0.08 -0.04 4.32 4.65 1gd6A1 THR 84 HG23 0.24 0.00 0.04 -0.04 1.22 1.46 1gd6A1 LYS 85 H 0.02 0.14 -0.18 -0.55 8.42 7.86 1gd6A1 LYS 85 HA 0.02 0.13 0.47 -0.75 4.32 4.18 1gd6A1 LYS 85 HB2 0.04 0.09 0.09 -0.04 1.87 2.05 1gd6A1 LYS 85 HB3 0.03 0.04 -0.08 -0.04 1.79 1.74 1gd6A1 LYS 85 HG2 0.03 0.06 0.03 -0.04 1.46 1.53 1gd6A1 LYS 85 HG3 0.03 -0.06 0.01 -0.04 1.46 1.40 1gd6A1 LYS 85 HD2 0.03 0.02 0.05 -0.04 1.69 1.75 1gd6A1 LYS 85 HD3 0.03 -0.02 0.02 -0.04 1.68 1.67 1gd6A1 LYS 85 HE2 0.02 -0.02 0.03 -0.04 2.99 2.99 1gd6A1 LYS 85 HE3 0.02 0.05 0.03 -0.04 2.99 3.06 1gd6A1 ALA 86 H 0.05 0.13 -0.20 -0.55 8.40 7.83 1gd6A1 ALA 86 HA 0.07 0.06 0.39 -0.75 4.34 4.12 1gd6A1 ALA 86 HB3 0.26 0.02 0.09 -0.04 1.41 1.75 1gd6A1 ALA 87 H -0.03 0.67 -0.14 -0.55 8.40 8.35 1gd6A1 ALA 87 HA -0.28 -0.02 0.41 -0.75 4.34 3.70 1gd6A1 ALA 87 HB3 0.00 0.03 0.06 -0.04 1.41 1.47 1gd6A1 LYS 88 H -0.05 0.48 -0.16 -0.55 8.42 8.14 1gd6A1 LYS 88 HA -0.09 0.05 0.43 -0.75 4.32 3.96 1gd6A1 LYS 88 HB2 -0.01 0.10 0.12 -0.04 1.87 2.04 1gd6A1 LYS 88 HB3 -0.02 -0.02 0.06 -0.04 1.79 1.77 1gd6A1 LYS 88 HG2 -0.00 -0.05 0.07 -0.04 1.46 1.44 1gd6A1 LYS 88 HG3 0.01 0.09 0.07 -0.04 1.46 1.59 1gd6A1 LYS 88 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.66 1gd6A1 LYS 88 HD3 0.02 -0.02 0.01 -0.04 1.68 1.65 1gd6A1 LYS 88 HE2 0.01 0.04 -0.00 -0.04 2.99 3.00 1gd6A1 LYS 88 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 1gd6A1 CYS 89 H -0.05 0.39 -0.29 -0.55 8.50 8.00 1gd6A1 CYS 89 HA -0.01 0.09 0.48 -0.75 4.58 4.38 1gd6A1 CYS 89 HB2 0.03 0.09 0.06 -0.04 2.97 3.11 1gd6A1 CYS 89 HB3 -0.01 0.07 0.11 -0.04 2.97 3.10 1gd6A1 ALA 90 H -0.24 0.65 -0.05 -0.55 8.40 8.21 1gd6A1 ALA 90 HA 0.10 0.01 0.45 -0.75 4.34 4.14 1gd6A1 ALA 90 HB3 -0.74 0.02 0.07 -0.04 1.41 0.71 1gd6A1 LYS 91 H -0.18 0.60 -0.20 -0.55 8.42 8.08 1gd6A1 LYS 91 HA 0.03 -0.03 0.44 -0.75 4.32 4.00 1gd6A1 LYS 91 HB2 -0.18 0.16 0.14 -0.04 1.87 1.95 1gd6A1 LYS 91 HB3 -0.15 -0.05 0.05 -0.04 1.79 1.59 1gd6A1 LYS 91 HG2 -0.81 -0.13 0.00 -0.04 1.46 0.48 1gd6A1 LYS 91 HG3 -0.65 0.22 0.04 -0.04 1.46 1.03 1gd6A1 LYS 91 HD2 -0.39 -0.06 0.01 -0.04 1.69 1.21 1gd6A1 LYS 91 HD3 -1.11 -0.05 -0.08 -0.04 1.68 0.40 1gd6A1 LYS 91 HE2 -0.23 -0.03 -0.01 -0.04 2.99 2.69 1gd6A1 LYS 91 HE3 -0.27 0.01 -0.02 -0.04 2.99 2.67 1gd6A1 LYS 92 H -0.05 0.33 -0.42 -0.55 8.42 7.73 1gd6A1 LYS 92 HA 0.01 0.04 0.53 -0.75 4.32 4.15 1gd6A1 LYS 92 HB2 0.02 0.07 0.13 -0.04 1.87 2.05 1gd6A1 LYS 92 HB3 -0.01 0.11 0.16 -0.04 1.79 2.01 1gd6A1 LYS 92 HG2 0.20 -0.04 -0.18 -0.04 1.46 1.40 1gd6A1 LYS 92 HG3 0.08 -0.06 0.07 -0.04 1.46 1.51 1gd6A1 LYS 92 HD2 0.08 -0.03 0.03 -0.04 1.69 1.73 1gd6A1 LYS 92 HD3 0.17 0.04 0.02 -0.04 1.68 1.88 1gd6A1 LYS 92 HE2 0.21 -0.04 0.03 -0.04 2.99 3.14 1gd6A1 LYS 92 HE3 0.10 -0.09 0.02 -0.04 2.99 2.98 1gd6A1 ILE 93 H -0.17 0.48 -0.09 -0.55 8.25 7.92 1gd6A1 ILE 93 HA -0.51 0.05 0.47 -0.75 4.18 3.44 1gd6A1 ILE 93 HB -0.22 0.09 0.13 -0.04 1.89 1.86 1gd6A1 ILE 93 HG12 -3.10 -0.06 -0.01 -0.04 1.49 -1.71 1gd6A1 ILE 93 HG13 -0.79 0.36 0.10 -0.04 1.21 0.83 1gd6A1 ILE 93 HG23 -0.87 -0.02 -0.08 -0.04 0.93 -0.08 1gd6A1 ILE 93 HD13 -0.91 -0.04 -0.05 -0.04 0.88 -0.15 1gd6A1 TYR 94 H 0.29 0.57 -0.16 -0.55 8.29 8.43 1gd6A1 TYR 94 HA 0.08 0.20 0.43 -0.75 4.56 4.52 1gd6A1 TYR 94 HB2 0.38 0.01 0.04 -0.04 3.06 3.46 1gd6A1 TYR 94 HB3 0.17 0.10 0.13 -0.04 2.98 3.34 1gd6A1 TYR 94 HD2 -0.46 0.08 -0.24 -0.04 7.15 6.49 1gd6A1 TYR 94 HE2 -0.99 -0.02 -0.06 -0.04 6.85 5.74 1gd6A1 LYS 95 H 0.10 0.56 -0.16 -0.55 8.42 8.36 1gd6A1 LYS 95 HA -0.12 -0.03 0.39 -0.75 4.32 3.81 1gd6A1 LYS 95 HB2 0.04 0.03 0.17 -0.04 1.87 2.07 1gd6A1 LYS 95 HB3 0.00 0.12 0.15 -0.04 1.79 2.03 1gd6A1 LYS 95 HG2 -0.05 0.00 -0.04 -0.04 1.46 1.33 1gd6A1 LYS 95 HG3 -0.02 -0.06 0.07 -0.04 1.46 1.41 1gd6A1 LYS 95 HD2 -0.00 -0.03 0.01 -0.04 1.69 1.63 1gd6A1 LYS 95 HD3 0.00 0.06 0.00 -0.04 1.68 1.71 1gd6A1 LYS 95 HE2 -0.02 0.00 -0.03 -0.04 2.99 2.89 1gd6A1 LYS 95 HE3 -0.01 -0.04 0.00 -0.04 2.99 2.90 1gd6A1 ARG 96 H -0.07 0.22 -0.69 -0.55 8.46 7.36 1gd6A1 ARG 96 HA -0.18 0.17 0.92 -0.75 4.34 4.50 1gd6A1 ARG 96 HB2 -0.02 -0.00 0.03 -0.04 1.90 1.87 1gd6A1 ARG 96 HB3 0.03 0.07 0.11 -0.04 1.80 1.97 1gd6A1 ARG 96 HG2 -0.92 -0.01 -0.18 -0.04 1.67 0.52 1gd6A1 ARG 96 HG3 -0.23 -0.03 0.07 -0.04 1.67 1.44 1gd6A1 ARG 96 HD2 0.26 -0.02 -0.03 -0.04 3.22 3.39 1gd6A1 ARG 96 HD3 -0.09 -0.05 -0.01 -0.04 3.22 3.03 1gd6A1 HIS 97 H -0.09 0.52 0.18 -0.55 8.41 8.48 1gd6A1 HIS 97 HA -0.10 0.22 1.01 -0.75 4.63 5.00 1gd6A1 HIS 97 HB2 -0.14 0.09 0.03 -0.04 3.26 3.20 1gd6A1 HIS 97 HB3 -0.08 -0.14 0.06 -0.04 3.20 3.00 1gd6A1 HIS 97 HD2 0.14 0.07 0.01 -0.04 6.97 7.15 1gd6A1 HIS 97 HE1 -0.05 -0.03 -0.03 -0.04 7.75 7.60 1gd6A1 ARG 98 H -0.43 0.70 0.15 -0.55 8.46 8.33 1gd6A1 ARG 98 HA -1.31 0.09 0.36 -0.75 4.34 2.73 1gd6A1 ARG 98 HB2 -0.23 0.16 -0.40 -0.04 1.90 1.39 1gd6A1 ARG 98 HB3 -0.29 -0.31 0.36 -0.04 1.80 1.52 1gd6A1 ARG 98 HG2 -0.19 -0.01 0.02 -0.04 1.67 1.45 1gd6A1 ARG 98 HG3 -0.48 -0.03 0.08 -0.04 1.67 1.19 1gd6A1 ARG 98 HD2 -0.33 0.03 -0.19 -0.04 3.22 2.69 1gd6A1 ARG 98 HD3 -0.21 -0.02 -0.05 -0.04 3.22 2.90 1gd6A1 PHE 99 H -0.44 0.16 0.17 -0.55 8.34 7.68 1gd6A1 PHE 99 HA -0.05 0.16 0.60 -0.75 4.62 4.57 1gd6A1 PHE 99 HB2 -2.22 0.04 0.05 -0.04 3.15 0.99 1gd6A1 PHE 99 HB3 -2.46 -0.01 0.08 -0.04 3.06 0.63 1gd6A1 PHE 99 HD2 -0.82 0.04 -0.02 -0.04 7.28 6.44 1gd6A1 PHE 99 HE2 -1.71 0.01 -0.04 -0.04 7.38 5.59 1gd6A1 PHE 99 HZ -1.28 -0.00 -0.03 -0.04 7.32 5.96 1gd6A1 ASP 100 H -0.04 0.31 -0.19 -0.55 8.40 7.94 1gd6A1 ASP 100 HA 0.27 0.08 0.38 -0.75 4.63 4.60 1gd6A1 ASP 100 HB2 0.06 0.23 0.10 -0.04 2.71 3.05 1gd6A1 ASP 100 HB3 0.10 -0.01 0.04 -0.04 2.70 2.79 1gd6A1 ALA 101 H 0.03 0.21 -0.57 -0.55 8.40 7.53 1gd6A1 ALA 101 HA -0.18 0.06 0.36 -0.75 4.34 3.83 1gd6A1 ALA 101 HB3 -0.64 0.01 -0.02 -0.04 1.41 0.71 1gd6A1 TRP 102 H 0.43 0.40 -0.44 -0.55 7.97 7.81 1gd6A1 TRP 102 HA 0.19 0.18 0.95 -0.75 4.62 5.19 1gd6A1 TRP 102 HB2 0.19 0.09 0.12 -0.04 3.23 3.58 1gd6A1 TRP 102 HB3 0.25 -0.15 -0.06 -0.04 3.23 3.23 1gd6A1 TRP 102 HD1 0.20 -0.01 -0.05 -0.04 7.22 7.33 1gd6A1 TRP 102 HE1 0.24 0.57 0.01 -0.04 10.20 10.98 1gd6A1 TRP 102 HE3 0.03 0.02 -0.02 -0.04 7.59 7.58 1gd6A1 TRP 102 HZ2 0.11 -0.04 -0.02 -0.04 7.44 7.45 1gd6A1 TRP 102 HZ3 0.04 0.14 -0.09 -0.04 7.13 7.18 1gd6A1 TRP 102 HH2 0.19 0.11 0.02 -0.04 7.19 7.46 1gd6A1 TYR 103 H 0.41 0.23 0.13 -0.55 8.29 8.50 1gd6A1 TYR 103 HA 0.19 0.09 0.35 -0.75 4.56 4.44 1gd6A1 TYR 103 HB2 0.14 0.04 0.12 -0.04 3.06 3.31 1gd6A1 TYR 103 HB3 0.18 -0.03 0.13 -0.04 2.98 3.22 1gd6A1 TYR 103 HD2 0.12 0.02 -0.23 -0.04 7.15 7.03 1gd6A1 TYR 103 HE2 0.07 0.02 -0.04 -0.04 6.85 6.85 1gd6A1 GLY 104 H 0.49 0.12 -0.13 -0.55 8.43 8.36 1gd6A1 GLY 104 HA2 0.46 0.10 0.22 -0.51 4.01 4.28 1gd6A1 GLY 104 HA3 0.35 0.12 0.10 -0.51 4.01 4.07 1gd6A1 TRP 105 H 0.50 0.12 -0.46 -0.55 7.97 7.58 1gd6A1 TRP 105 HA -0.06 0.05 0.38 -0.75 4.62 4.24 1gd6A1 TRP 105 HB2 -0.08 -0.07 0.04 -0.04 3.23 3.08 1gd6A1 TRP 105 HB3 0.14 0.22 0.11 -0.04 3.23 3.67 1gd6A1 TRP 105 HD1 -0.50 0.02 0.00 -0.04 7.22 6.70 1gd6A1 TRP 105 HE1 -0.64 -0.05 0.00 -0.04 10.20 9.48 1gd6A1 TRP 105 HE3 0.10 0.13 -0.28 -0.04 7.59 7.50 1gd6A1 TRP 105 HZ2 0.04 0.01 -0.03 -0.04 7.44 7.42 1gd6A1 TRP 105 HZ3 0.09 0.01 -0.14 -0.04 7.13 7.04 1gd6A1 TRP 105 HH2 0.10 0.00 -0.05 -0.04 7.19 7.21 1gd6A1 LYS 106 H 0.45 0.53 -0.04 -0.55 8.42 8.80 1gd6A1 LYS 106 HA 0.06 -0.03 0.28 -0.75 4.32 3.88 1gd6A1 LYS 106 HB2 0.27 0.18 0.11 -0.04 1.87 2.38 1gd6A1 LYS 106 HB3 -0.08 0.03 0.05 -0.04 1.79 1.76 1gd6A1 LYS 106 HG2 0.00 -0.04 -0.01 -0.04 1.46 1.38 1gd6A1 LYS 106 HG3 0.26 -0.05 0.03 -0.04 1.46 1.66 1gd6A1 LYS 106 HD2 -0.03 -0.03 -0.03 -0.04 1.69 1.55 1gd6A1 LYS 106 HD3 0.07 -0.05 -0.01 -0.04 1.68 1.65 1gd6A1 LYS 106 HE2 0.19 -0.03 0.06 -0.04 2.99 3.17 1gd6A1 LYS 106 HE3 0.18 0.03 -0.17 -0.04 2.99 2.99 1gd6A1 ASN 107 H -0.15 0.43 -0.39 -0.55 8.53 7.87 1gd6A1 ASN 107 HA -0.29 0.20 1.05 -0.75 4.76 4.96 1gd6A1 ASN 107 HB2 -0.32 -0.03 0.17 -0.04 2.88 2.66 1gd6A1 ASN 107 HB3 -0.29 -0.01 -0.10 -0.04 2.79 2.35 1gd6A1 ASN 107 HD21 -1.68 -0.06 -0.07 -0.04 7.03 5.18 1gd6A1 ASN 107 HD22 -0.71 -0.04 -0.05 -0.04 7.74 6.90 1gd6A1 HIS 108 H -0.34 0.04 -0.05 -0.55 8.41 7.51 1gd6A1 HIS 108 HA -0.26 0.05 0.57 -0.75 4.63 4.24 1gd6A1 HIS 108 HB2 -0.49 0.46 0.05 -0.04 3.26 3.24 1gd6A1 HIS 108 HB3 -1.21 -0.08 0.05 -0.04 3.20 1.91 1gd6A1 HIS 108 HD2 0.07 -0.04 -0.08 -0.04 6.97 6.88 1gd6A1 HIS 108 HE1 0.06 -0.07 0.05 -0.04 7.75 7.74 1gd6A1 CYS 109 H -0.53 0.37 0.17 -0.55 8.50 7.96 1gd6A1 CYS 109 HA -0.31 0.26 0.84 -0.75 4.58 4.62 1gd6A1 CYS 109 HB2 -1.46 0.07 0.10 -0.04 2.97 1.64 1gd6A1 CYS 109 HB3 -0.46 -0.05 0.15 -0.04 2.97 2.57 1gd6A1 GLN 110 H -0.38 0.03 -0.19 -0.55 8.47 7.38 1gd6A1 GLN 110 HA -0.42 0.14 0.65 -0.75 4.36 3.97 1gd6A1 GLN 110 HB2 -0.25 -0.05 0.03 -0.04 2.15 1.83 1gd6A1 GLN 110 HB3 -0.21 -0.02 0.03 -0.04 2.02 1.78 1gd6A1 GLN 110 HG2 -0.48 0.06 -0.01 -0.04 2.40 1.93 1gd6A1 GLN 110 HG3 -0.26 0.01 0.07 -0.04 2.39 2.18 1gd6A1 GLN 110 HE21 -2.16 -0.08 -0.13 -0.04 6.97 4.55 1gd6A1 GLN 110 HE22 -1.36 0.11 -0.16 -0.04 7.69 6.24 1gd6A1 GLY 111 H -0.19 0.01 -0.21 -0.55 8.43 7.49 1gd6A1 GLY 111 HA2 -0.09 0.14 0.58 -0.51 4.01 4.13 1gd6A1 GLY 111 HA3 -0.09 -0.06 0.33 -0.51 4.01 3.68 1gd6A1 SER 112 H -0.05 0.06 0.08 -0.55 8.46 8.00 1gd6A1 SER 112 HA -0.03 0.09 0.46 -0.75 4.49 4.25 1gd6A1 SER 112 HB2 -0.02 -0.05 0.11 -0.04 3.95 3.95 1gd6A1 SER 112 HB3 -0.02 0.02 -0.03 -0.04 3.93 3.86 1gd6A1 LEU 113 H -0.02 0.09 0.14 -0.55 8.37 8.03 1gd6A1 LEU 113 HA -0.02 0.25 0.86 -0.75 4.35 4.69 1gd6A1 LEU 113 HB2 0.00 -0.07 0.03 -0.04 1.64 1.56 1gd6A1 LEU 113 HB3 0.00 0.01 -0.01 -0.04 1.64 1.60 1gd6A1 LEU 113 HG -0.04 0.09 -0.18 -0.04 1.64 1.47 1gd6A1 LEU 113 HD13 0.02 -0.04 -0.09 -0.04 0.93 0.78 1gd6A1 LEU 113 HD23 -0.07 0.06 -0.13 -0.04 0.89 0.71 1gd6A1 PRO 114 HA 0.01 0.03 0.35 -0.51 4.44 4.31 1gd6A1 PRO 114 HB2 0.01 -0.05 -0.11 -0.04 2.28 2.09 1gd6A1 PRO 114 HB3 0.00 0.02 -0.00 -0.04 2.02 2.00 1gd6A1 PRO 114 HG2 0.03 0.00 -0.08 -0.04 2.03 1.93 1gd6A1 PRO 114 HG3 0.03 0.09 0.04 -0.04 2.03 2.15 1gd6A1 PRO 114 HD2 0.02 0.16 0.18 -0.04 3.68 3.99 1gd6A1 PRO 114 HD3 0.01 0.21 0.24 -0.04 3.65 4.07 1gd6A1 ASP 115 H 0.00 0.15 0.14 -0.55 8.40 8.15 1gd6A1 ASP 115 HA 0.01 0.14 0.71 -0.75 4.63 4.73 1gd6A1 ASP 115 HB2 0.00 0.10 0.12 -0.04 2.71 2.89 1gd6A1 ASP 115 HB3 0.00 0.00 0.22 -0.04 2.70 2.89 1gd6A1 ILE 116 H 0.01 0.27 0.10 -0.55 8.25 8.08 1gd6A1 ILE 116 HA 0.01 0.23 0.94 -0.75 4.18 4.60 1gd6A1 ILE 116 HB 0.01 -0.04 0.12 -0.04 1.89 1.93 1gd6A1 ILE 116 HG12 0.02 0.08 -0.02 -0.04 1.49 1.53 1gd6A1 ILE 116 HG13 0.02 0.01 -0.19 -0.04 1.21 1.01 1gd6A1 ILE 116 HG23 0.01 0.03 -0.26 -0.04 0.93 0.68 1gd6A1 ILE 116 HD13 0.03 0.01 -0.11 -0.04 0.88 0.77 1gd6A1 SER 117 H 0.01 0.14 -0.15 -0.55 8.46 7.91 1gd6A1 SER 117 HA 0.01 0.14 0.42 -0.75 4.49 4.30 1gd6A1 SER 117 HB2 0.01 0.07 0.08 -0.04 3.95 4.07 1gd6A1 SER 117 HB3 0.01 0.01 0.09 -0.04 3.93 3.99 1gd6A1 SER 118 H 0.01 0.03 -0.46 -0.55 8.46 7.50 1gd6A1 SER 118 HA 0.01 0.18 0.52 -0.75 4.49 4.44 1gd6A1 SER 118 HB2 0.01 -0.04 -0.06 -0.04 3.95 3.81 1gd6A1 SER 118 HB3 0.01 0.03 0.00 -0.04 3.93 3.93 1gd6A1 CYS 119 H 0.01 0.26 -0.45 -0.55 8.50 7.77 1gd6A1 CYS 119 HA 0.02 0.12 0.38 -0.75 4.58 4.35 1gd6A1 CYS 119 HB2 0.01 0.18 0.08 -0.04 2.97 3.20 1gd6A1 CYS 119 HB3 0.02 0.01 0.05 -0.04 2.97 3.01