============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 3 1.000 48.296 31.011 15.732 -99.200 -91.000 PHE 18 1.000 41.627 32.203 20.834 -99.200 -91.000 TYR 36 0.840 61.732 25.019 25.434 -99.200 -91.000 HIS 40 0.900 51.316 39.706 20.297 -99.200 -91.000 PHE 49 1.000 41.061 37.488 3.655 -99.200 -91.000 HIS 62 0.900 57.749 33.441 12.801 -99.200 -91.000 TYR 75 0.840 51.503 22.610 12.188 -99.200 -91.000 TYR 95 0.840 45.173 35.555 2.900 -99.200 -91.000 TYR 98 0.840 51.161 27.404 8.471 -99.200 -91.000 TYR 99 0.840 57.128 33.768 8.807 -99.200 -91.000 TRP 108 1.040 64.412 30.498 25.501 -99.200 -91.000 TRP6 108 1.020 65.586 28.668 26.463 -99.200 -91.000 PHE 113 1.000 65.671 27.606 21.178 -99.200 -91.000 HIS 117 0.900 78.624 22.642 14.821 -99.200 -91.000 HIS 118 0.900 80.973 27.411 20.562 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gd0A1 PRO 1 HA 0.02 -0.01 0.34 -0.51 4.44 4.28 1gd0A1 PRO 1 HB2 -0.01 -0.07 -0.10 -0.04 2.28 2.05 1gd0A1 PRO 1 HB3 -0.01 0.04 0.10 -0.04 2.02 2.11 1gd0A1 PRO 1 HG2 -0.05 -0.02 -0.06 -0.04 2.03 1.85 1gd0A1 PRO 1 HG3 -0.06 -0.05 0.04 -0.04 2.03 1.92 1gd0A1 PRO 1 HD2 -0.03 0.00 -0.18 -0.04 3.68 3.43 1gd0A1 PRO 1 HD3 -0.11 -0.08 0.01 -0.04 3.65 3.42 1gd0A1 MET 2 H 0.10 0.46 0.34 -0.55 8.47 8.82 1gd0A1 MET 2 HA 0.08 0.34 1.01 -0.75 4.52 5.19 1gd0A1 MET 2 HB2 0.04 0.00 -0.01 -0.04 2.15 2.15 1gd0A1 MET 2 HB3 0.03 0.05 -0.05 -0.04 2.03 2.02 1gd0A1 MET 2 HG2 -0.03 -0.02 0.02 -0.04 2.63 2.56 1gd0A1 MET 2 HG3 0.11 -0.10 -0.00 -0.04 2.56 2.52 1gd0A1 MET 2 HE3 -0.07 0.01 -0.05 -0.04 2.10 1.94 1gd0A1 PHE 3 H 0.16 0.67 0.36 -0.55 8.34 8.97 1gd0A1 PHE 3 HA 0.03 0.32 1.17 -0.75 4.62 5.39 1gd0A1 PHE 3 HB2 -0.03 -0.01 -0.02 -0.04 3.15 3.06 1gd0A1 PHE 3 HB3 -0.03 -0.03 0.14 -0.04 3.06 3.10 1gd0A1 PHE 3 HD2 -0.05 0.00 -0.04 -0.04 7.28 7.15 1gd0A1 PHE 3 HE2 -0.03 -0.05 -0.15 -0.04 7.38 7.11 1gd0A1 PHE 3 HZ 0.03 -0.02 -0.13 -0.04 7.32 7.15 1gd0A1 ILE 4 H -0.37 0.58 0.39 -0.55 8.25 8.29 1gd0A1 ILE 4 HA -0.24 0.29 1.12 -0.75 4.18 4.59 1gd0A1 ILE 4 HB -0.14 -0.09 0.10 -0.04 1.89 1.72 1gd0A1 ILE 4 HG12 0.00 0.00 -0.17 -0.04 1.49 1.29 1gd0A1 ILE 4 HG13 0.00 -0.00 -0.09 -0.04 1.21 1.08 1gd0A1 ILE 4 HG23 -0.21 0.01 -0.09 -0.04 0.93 0.59 1gd0A1 ILE 4 HD13 0.07 0.04 -0.26 -0.04 0.88 0.69 1gd0A1 VAL 5 H -0.29 0.63 0.37 -0.55 8.24 8.41 1gd0A1 VAL 5 HA -0.25 0.16 0.95 -0.75 4.13 4.24 1gd0A1 VAL 5 HB -0.03 -0.08 0.18 -0.04 2.12 2.15 1gd0A1 VAL 5 HG13 0.05 -0.00 -0.24 -0.04 0.97 0.74 1gd0A1 VAL 5 HG23 -0.19 0.00 -0.19 -0.04 0.95 0.54 1gd0A1 ASN 6 H -0.08 0.67 0.29 -0.55 8.53 8.87 1gd0A1 ASN 6 HA -0.08 0.21 1.04 -0.75 4.76 5.17 1gd0A1 ASN 6 HB2 -0.03 0.10 0.27 -0.04 2.88 3.18 1gd0A1 ASN 6 HB3 -0.03 -0.00 0.05 -0.04 2.79 2.76 1gd0A1 ASN 6 HD21 -0.11 -0.04 -0.12 -0.04 7.03 6.72 1gd0A1 ASN 6 HD22 -0.09 0.14 -0.06 -0.04 7.74 7.68 1gd0A1 THR 7 H -0.02 0.83 0.37 -0.55 8.28 8.90 1gd0A1 THR 7 HA 0.00 0.20 0.90 -0.75 4.39 4.74 1gd0A1 THR 7 HB 0.00 0.01 -0.16 -0.04 4.32 4.13 1gd0A1 THR 7 HG23 -0.01 0.01 -0.15 -0.04 1.22 1.04 1gd0A1 ASN 8 H -0.00 0.27 0.21 -0.55 8.53 8.47 1gd0A1 ASN 8 HA -0.00 0.08 0.80 -0.75 4.76 4.88 1gd0A1 ASN 8 HB2 -0.00 0.01 0.17 -0.04 2.88 3.02 1gd0A1 ASN 8 HB3 0.01 0.03 0.08 -0.04 2.79 2.87 1gd0A1 ASN 8 HD21 0.00 0.38 -0.42 -0.04 7.03 6.95 1gd0A1 ASN 8 HD22 0.01 0.02 -0.00 -0.04 7.74 7.72 1gd0A1 VAL 9 H -0.02 0.02 -0.11 -0.55 8.24 7.59 1gd0A1 VAL 9 HA -0.02 0.14 0.51 -0.75 4.13 4.00 1gd0A1 VAL 9 HB -0.04 -0.09 0.02 -0.04 2.12 1.98 1gd0A1 VAL 9 HG13 -0.06 0.05 -0.10 -0.04 0.97 0.83 1gd0A1 VAL 9 HG23 -0.04 0.02 0.04 -0.04 0.95 0.93 1gd0A1 PRO 10 HA -0.01 0.07 0.53 -0.51 4.44 4.51 1gd0A1 PRO 10 HB2 -0.01 -0.14 0.01 -0.04 2.28 2.10 1gd0A1 PRO 10 HB3 -0.01 0.07 0.15 -0.04 2.02 2.19 1gd0A1 PRO 10 HG2 -0.02 0.04 0.09 -0.04 2.03 2.11 1gd0A1 PRO 10 HG3 -0.01 0.10 0.13 -0.04 2.03 2.21 1gd0A1 PRO 10 HD2 -0.03 0.13 0.21 -0.04 3.68 3.95 1gd0A1 PRO 10 HD3 -0.02 0.22 0.30 -0.04 3.65 4.10 1gd0A1 ARG 11 H -0.00 0.17 0.16 -0.55 8.46 8.24 1gd0A1 ARG 11 HA -0.00 0.11 0.36 -0.75 4.34 4.05 1gd0A1 ARG 11 HB2 0.01 0.04 0.13 -0.04 1.90 2.04 1gd0A1 ARG 11 HB3 0.00 -0.03 0.10 -0.04 1.80 1.83 1gd0A1 ARG 11 HG2 0.01 0.03 -0.08 -0.04 1.67 1.59 1gd0A1 ARG 11 HG3 0.02 0.03 0.07 -0.04 1.67 1.74 1gd0A1 ARG 11 HD2 0.02 0.02 0.02 -0.04 3.22 3.24 1gd0A1 ARG 11 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.16 1gd0A1 ALA 12 H -0.01 0.04 -0.20 -0.55 8.40 7.68 1gd0A1 ALA 12 HA -0.01 0.09 0.38 -0.75 4.34 4.05 1gd0A1 ALA 12 HB3 -0.01 -0.00 0.04 -0.04 1.41 1.40 1gd0A1 SER 13 H -0.03 0.33 -0.52 -0.55 8.46 7.70 1gd0A1 SER 13 HA -0.04 0.11 0.62 -0.75 4.49 4.43 1gd0A1 SER 13 HB2 -0.05 0.11 0.02 -0.04 3.95 3.99 1gd0A1 SER 13 HB3 -0.06 0.05 0.12 -0.04 3.93 4.00 1gd0A1 VAL 14 H -0.04 0.43 -0.33 -0.55 8.24 7.75 1gd0A1 VAL 14 HA -0.22 0.11 0.61 -0.75 4.13 3.88 1gd0A1 VAL 14 HB 0.00 0.08 0.16 -0.04 2.12 2.32 1gd0A1 VAL 14 HG13 0.05 -0.01 -0.12 -0.04 0.97 0.84 1gd0A1 VAL 14 HG23 -0.04 -0.00 -0.10 -0.04 0.95 0.77 1gd0A1 PRO 15 HA -0.01 0.08 0.39 -0.51 4.44 4.39 1gd0A1 PRO 15 HB2 0.03 0.09 -0.02 -0.04 2.28 2.33 1gd0A1 PRO 15 HB3 -0.02 0.06 0.10 -0.04 2.02 2.11 1gd0A1 PRO 15 HG2 -0.04 -0.13 0.01 -0.04 2.03 1.83 1gd0A1 PRO 15 HG3 -0.10 0.13 0.10 -0.04 2.03 2.11 1gd0A1 PRO 15 HD2 -0.54 -0.07 0.14 -0.04 3.68 3.16 1gd0A1 PRO 15 HD3 -0.23 0.57 0.25 -0.04 3.65 4.20 1gd0A1 ASP 16 H 0.02 0.14 0.19 -0.55 8.40 8.20 1gd0A1 ASP 16 HA 0.06 0.04 0.53 -0.75 4.63 4.50 1gd0A1 ASP 16 HB2 0.03 0.01 0.14 -0.04 2.71 2.85 1gd0A1 ASP 16 HB3 0.03 -0.02 0.05 -0.04 2.70 2.72 1gd0A1 GLY 17 H 0.07 0.11 0.19 -0.55 8.43 8.26 1gd0A1 GLY 17 HA2 0.05 -0.03 0.36 -0.51 4.01 3.88 1gd0A1 GLY 17 HA3 0.07 0.24 0.61 -0.51 4.01 4.42 1gd0A1 PHE 18 H 0.22 0.54 -0.34 -0.55 8.34 8.21 1gd0A1 PHE 18 HA 0.03 0.08 0.32 -0.75 4.62 4.29 1gd0A1 PHE 18 HB2 0.03 0.26 0.02 -0.04 3.15 3.42 1gd0A1 PHE 18 HB3 0.03 -0.05 0.02 -0.04 3.06 3.02 1gd0A1 PHE 18 HD2 0.04 -0.01 -0.07 -0.04 7.28 7.20 1gd0A1 PHE 18 HE2 0.05 0.01 -0.11 -0.04 7.38 7.29 1gd0A1 PHE 18 HZ 0.09 -0.00 -0.16 -0.04 7.32 7.20 1gd0A1 LEU 19 H 0.10 0.13 -0.11 -0.55 8.37 7.94 1gd0A1 LEU 19 HA -0.12 0.10 0.35 -0.75 4.35 3.93 1gd0A1 LEU 19 HB2 0.03 -0.06 0.05 -0.04 1.64 1.63 1gd0A1 LEU 19 HB3 0.01 0.07 -0.02 -0.04 1.64 1.66 1gd0A1 LEU 19 HG 0.10 -0.01 0.03 -0.04 1.64 1.71 1gd0A1 LEU 19 HD13 0.05 0.03 0.02 -0.04 0.93 0.99 1gd0A1 LEU 19 HD23 0.05 0.00 -0.12 -0.04 0.89 0.78 1gd0A1 SER 20 H 0.01 0.04 -0.34 -0.55 8.46 7.63 1gd0A1 SER 20 HA -0.01 0.09 0.43 -0.75 4.49 4.24 1gd0A1 SER 20 HB2 0.02 0.07 0.12 -0.04 3.95 4.12 1gd0A1 SER 20 HB3 0.01 0.03 -0.00 -0.04 3.93 3.92 1gd0A1 GLU 21 H -0.01 0.57 -0.10 -0.55 8.60 8.51 1gd0A1 GLU 21 HA -0.01 0.01 0.43 -0.75 4.29 3.96 1gd0A1 GLU 21 HB2 0.04 0.03 0.07 -0.04 2.09 2.19 1gd0A1 GLU 21 HB3 -0.01 0.09 0.12 -0.04 1.99 2.15 1gd0A1 GLU 21 HG2 -0.01 -0.01 -0.24 -0.04 2.34 2.04 1gd0A1 GLU 21 HG3 0.01 -0.05 0.02 -0.04 2.34 2.28 1gd0A1 LEU 22 H -0.22 0.57 -0.17 -0.55 8.37 8.01 1gd0A1 LEU 22 HA -0.17 -0.00 0.37 -0.75 4.35 3.80 1gd0A1 LEU 22 HB2 -0.20 0.10 0.10 -0.04 1.64 1.61 1gd0A1 LEU 22 HB3 -0.09 -0.03 -0.07 -0.04 1.64 1.41 1gd0A1 LEU 22 HG -0.91 0.08 -0.01 -0.04 1.64 0.76 1gd0A1 LEU 22 HD13 -0.33 -0.02 -0.14 -0.04 0.93 0.40 1gd0A1 LEU 22 HD23 -0.17 -0.01 -0.07 -0.04 0.89 0.60 1gd0A1 THR 23 H -0.07 0.49 -0.26 -0.55 8.28 7.90 1gd0A1 THR 23 HA -0.03 0.03 0.31 -0.75 4.39 3.95 1gd0A1 THR 23 HB -0.02 0.06 0.18 -0.04 4.32 4.50 1gd0A1 THR 23 HG23 -0.01 -0.01 -0.06 -0.04 1.22 1.10 1gd0A1 GLN 24 H -0.03 0.60 -0.09 -0.55 8.47 8.40 1gd0A1 GLN 24 HA -0.02 0.01 0.41 -0.75 4.36 4.01 1gd0A1 GLN 24 HB2 -0.02 0.08 0.17 -0.04 2.15 2.34 1gd0A1 GLN 24 HB3 -0.01 -0.05 0.02 -0.04 2.02 1.94 1gd0A1 GLN 24 HG2 -0.01 -0.06 0.03 -0.04 2.40 2.33 1gd0A1 GLN 24 HG3 -0.01 0.24 0.12 -0.04 2.39 2.70 1gd0A1 GLN 24 HE21 0.00 -0.03 -0.03 -0.04 6.97 6.87 1gd0A1 GLN 24 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 1gd0A1 GLN 25 H -0.05 0.67 -0.06 -0.55 8.47 8.49 1gd0A1 GLN 25 HA -0.02 0.00 0.42 -0.75 4.36 4.01 1gd0A1 GLN 25 HB2 -0.08 0.09 0.11 -0.04 2.15 2.23 1gd0A1 GLN 25 HB3 -0.05 -0.06 -0.02 -0.04 2.02 1.86 1gd0A1 GLN 25 HG2 -0.02 0.11 0.07 -0.04 2.40 2.52 1gd0A1 GLN 25 HG3 -0.02 -0.03 -0.03 -0.04 2.39 2.26 1gd0A1 GLN 25 HE21 -0.00 -0.01 -0.03 -0.04 6.97 6.88 1gd0A1 GLN 25 HE22 -0.00 -0.00 -0.04 -0.04 7.69 7.60 1gd0A1 LEU 26 H -0.08 0.67 -0.21 -0.55 8.37 8.19 1gd0A1 LEU 26 HA -0.12 -0.02 0.49 -0.75 4.35 3.95 1gd0A1 LEU 26 HB2 -0.09 0.19 0.09 -0.04 1.64 1.79 1gd0A1 LEU 26 HB3 -0.12 -0.05 -0.07 -0.04 1.64 1.36 1gd0A1 LEU 26 HG -0.24 -0.01 -0.01 -0.04 1.64 1.34 1gd0A1 LEU 26 HD13 -0.23 -0.01 -0.12 -0.04 0.93 0.52 1gd0A1 LEU 26 HD23 -0.35 -0.02 -0.04 -0.04 0.89 0.44 1gd0A1 ALA 27 H -0.04 0.55 -0.17 -0.55 8.40 8.19 1gd0A1 ALA 27 HA -0.03 0.06 0.37 -0.75 4.34 3.99 1gd0A1 ALA 27 HB3 -0.01 0.02 0.09 -0.04 1.41 1.48 1gd0A1 GLN 28 H -0.02 0.48 -0.19 -0.55 8.47 8.19 1gd0A1 GLN 28 HA -0.00 0.01 0.38 -0.75 4.36 4.00 1gd0A1 GLN 28 HB2 -0.01 0.04 0.12 -0.04 2.15 2.26 1gd0A1 GLN 28 HB3 -0.00 0.10 0.15 -0.04 2.02 2.23 1gd0A1 GLN 28 HG2 0.00 -0.00 -0.14 -0.04 2.40 2.22 1gd0A1 GLN 28 HG3 -0.00 -0.04 0.02 -0.04 2.39 2.34 1gd0A1 GLN 28 HE21 0.00 -0.03 -0.03 -0.04 6.97 6.87 1gd0A1 GLN 28 HE22 0.00 -0.00 -0.05 -0.04 7.69 7.60 1gd0A1 ALA 29 H 0.00 0.53 -0.11 -0.55 8.40 8.28 1gd0A1 ALA 29 HA 0.07 0.01 0.41 -0.75 4.34 4.07 1gd0A1 ALA 29 HB3 0.13 -0.02 0.07 -0.04 1.41 1.55 1gd0A1 THR 30 H 0.01 0.59 -0.12 -0.55 8.28 8.21 1gd0A1 THR 30 HA 0.16 0.11 0.77 -0.75 4.39 4.68 1gd0A1 THR 30 HB -0.01 -0.05 0.06 -0.04 4.32 4.28 1gd0A1 THR 30 HG23 -0.18 -0.00 -0.01 -0.04 1.22 0.99 1gd0A1 GLY 31 H 0.01 0.48 -0.19 -0.55 8.43 8.18 1gd0A1 GLY 31 HA2 -0.01 0.03 0.29 -0.51 4.01 3.82 1gd0A1 GLY 31 HA3 -0.01 0.01 0.45 -0.51 4.01 3.95 1gd0A1 LYS 32 H -0.03 0.02 -0.38 -0.55 8.42 7.47 1gd0A1 LYS 32 HA -0.08 0.10 0.59 -0.75 4.32 4.18 1gd0A1 LYS 32 HB2 -0.05 -0.01 -0.09 -0.04 1.87 1.68 1gd0A1 LYS 32 HB3 -0.11 0.02 0.01 -0.04 1.79 1.67 1gd0A1 LYS 32 HG2 -0.05 0.07 -0.23 -0.04 1.46 1.20 1gd0A1 LYS 32 HG3 -0.07 -0.02 -0.06 -0.04 1.46 1.27 1gd0A1 LYS 32 HD2 -0.18 -0.01 -0.00 -0.04 1.69 1.46 1gd0A1 LYS 32 HD3 -0.14 -0.01 -0.04 -0.04 1.68 1.45 1gd0A1 LYS 32 HE2 -0.06 0.03 -0.09 -0.04 2.99 2.84 1gd0A1 LYS 32 HE3 -0.07 -0.05 -0.07 -0.04 2.99 2.76 1gd0A1 PRO 33 HA 0.01 0.16 0.46 -0.51 4.44 4.56 1gd0A1 PRO 33 HB2 0.13 -0.14 0.02 -0.04 2.28 2.25 1gd0A1 PRO 33 HB3 0.04 0.06 0.11 -0.04 2.02 2.19 1gd0A1 PRO 33 HG2 0.06 0.00 0.07 -0.04 2.03 2.12 1gd0A1 PRO 33 HG3 -0.04 0.06 0.09 -0.04 2.03 2.10 1gd0A1 PRO 33 HD2 -0.15 0.09 0.19 -0.04 3.68 3.76 1gd0A1 PRO 33 HD3 -0.09 0.20 0.22 -0.04 3.65 3.94 1gd0A1 PRO 34 HA 0.01 0.14 0.42 -0.51 4.44 4.50 1gd0A1 PRO 34 HB2 0.00 0.02 -0.04 -0.04 2.28 2.22 1gd0A1 PRO 34 HB3 -0.00 0.06 0.07 -0.04 2.02 2.11 1gd0A1 PRO 34 HG2 0.01 -0.00 0.07 -0.04 2.03 2.07 1gd0A1 PRO 34 HG3 0.01 0.05 0.07 -0.04 2.03 2.12 1gd0A1 PRO 34 HD2 0.02 0.05 0.22 -0.04 3.68 3.93 1gd0A1 PRO 34 HD3 0.01 0.23 0.18 -0.04 3.65 4.03 1gd0A1 GLN 35 H 0.04 0.07 -0.31 -0.55 8.47 7.73 1gd0A1 GLN 35 HA -0.04 0.07 0.40 -0.75 4.36 4.04 1gd0A1 GLN 35 HB2 0.03 -0.01 -0.02 -0.04 2.15 2.11 1gd0A1 GLN 35 HB3 -0.18 0.02 0.01 -0.04 2.02 1.84 1gd0A1 GLN 35 HG2 -0.01 0.00 0.02 -0.04 2.40 2.37 1gd0A1 GLN 35 HG3 -0.01 0.01 0.02 -0.04 2.39 2.37 1gd0A1 GLN 35 HE21 0.03 0.00 0.01 -0.04 6.97 6.97 1gd0A1 GLN 35 HE22 0.02 0.00 0.00 -0.04 7.69 7.68 1gd0A1 TYR 36 H 0.13 0.46 -0.46 -0.55 8.29 7.87 1gd0A1 TYR 36 HA -0.11 0.16 0.82 -0.75 4.56 4.67 1gd0A1 TYR 36 HB2 -0.15 0.09 0.04 -0.04 3.06 3.00 1gd0A1 TYR 36 HB3 -0.23 0.01 0.12 -0.04 2.98 2.84 1gd0A1 TYR 36 HD2 -0.31 -0.02 -0.05 -0.04 7.15 6.73 1gd0A1 TYR 36 HE2 -0.67 -0.03 -0.05 -0.04 6.85 6.06 1gd0A1 ILE 37 H 0.02 0.37 -0.25 -0.55 8.25 7.84 1gd0A1 ILE 37 HA 0.01 0.29 0.78 -0.75 4.18 4.51 1gd0A1 ILE 37 HB -0.00 0.01 0.14 -0.04 1.89 2.00 1gd0A1 ILE 37 HG12 0.01 0.04 -0.19 -0.04 1.49 1.31 1gd0A1 ILE 37 HG13 -0.01 -0.03 -0.10 -0.04 1.21 1.03 1gd0A1 ILE 37 HG23 -0.00 -0.03 -0.21 -0.04 0.93 0.66 1gd0A1 ILE 37 HD13 -0.03 0.00 -0.22 -0.04 0.88 0.59 1gd0A1 ALA 38 H 0.03 0.71 0.40 -0.55 8.40 9.00 1gd0A1 ALA 38 HA 0.02 0.12 0.91 -0.75 4.34 4.64 1gd0A1 ALA 38 HB3 0.03 -0.01 0.06 -0.04 1.41 1.45 1gd0A1 VAL 39 H 0.04 0.24 0.20 -0.55 8.24 8.17 1gd0A1 VAL 39 HA 0.10 0.33 1.03 -0.75 4.13 4.84 1gd0A1 VAL 39 HB 0.03 -0.05 0.04 -0.04 2.12 2.10 1gd0A1 VAL 39 HG13 0.06 -0.01 -0.11 -0.04 0.97 0.87 1gd0A1 VAL 39 HG23 0.07 -0.01 -0.31 -0.04 0.95 0.66 1gd0A1 HIS 40 H 0.06 0.58 0.33 -0.55 8.41 8.83 1gd0A1 HIS 40 HA -0.00 0.11 0.83 -0.75 4.63 4.81 1gd0A1 HIS 40 HB2 -0.02 0.03 -0.16 -0.04 3.26 3.08 1gd0A1 HIS 40 HB3 -0.05 -0.04 0.13 -0.04 3.20 3.19 1gd0A1 HIS 40 HD2 -0.00 0.02 -0.01 -0.04 6.97 6.94 1gd0A1 HIS 40 HE1 -0.01 -0.01 -0.06 -0.04 7.75 7.62 1gd0A1 VAL 41 H 0.20 0.21 0.16 -0.55 8.24 8.26 1gd0A1 VAL 41 HA -0.04 0.20 1.05 -0.75 4.13 4.58 1gd0A1 VAL 41 HB 0.14 -0.03 0.10 -0.04 2.12 2.29 1gd0A1 VAL 41 HG13 0.14 0.01 -0.16 -0.04 0.97 0.93 1gd0A1 VAL 41 HG23 0.18 -0.02 -0.17 -0.04 0.95 0.90 1gd0A1 VAL 42 H -0.10 0.75 0.31 -0.55 8.24 8.65 1gd0A1 VAL 42 HA -0.02 0.19 1.00 -0.75 4.13 4.55 1gd0A1 VAL 42 HB -0.12 -0.10 0.35 -0.04 2.12 2.21 1gd0A1 VAL 42 HG13 -0.03 0.03 -0.02 -0.04 0.97 0.91 1gd0A1 VAL 42 HG23 -0.46 0.00 -0.17 -0.04 0.95 0.28 1gd0A1 PRO 43 HA -0.01 0.19 0.66 -0.51 4.44 4.77 1gd0A1 PRO 43 HB2 -0.00 -0.05 -0.05 -0.04 2.28 2.14 1gd0A1 PRO 43 HB3 0.00 0.03 -0.10 -0.04 2.02 1.91 1gd0A1 PRO 43 HG2 0.02 -0.04 0.00 -0.04 2.03 1.97 1gd0A1 PRO 43 HG3 0.03 0.04 0.00 -0.04 2.03 2.06 1gd0A1 PRO 43 HD2 0.02 0.08 0.20 -0.04 3.68 3.94 1gd0A1 PRO 43 HD3 0.03 0.26 -0.05 -0.04 3.65 3.85 1gd0A1 ASP 44 H -0.01 0.62 -0.00 -0.55 8.40 8.46 1gd0A1 ASP 44 HA -0.00 0.09 0.20 -0.75 4.63 4.16 1gd0A1 ASP 44 HB2 0.00 0.18 -0.19 -0.04 2.71 2.67 1gd0A1 ASP 44 HB3 0.00 -0.02 0.21 -0.04 2.70 2.85 1gd0A1 GLN 45 H -0.00 0.44 -0.04 -0.55 8.47 8.33 1gd0A1 GLN 45 HA 0.00 0.10 0.55 -0.75 4.36 4.26 1gd0A1 GLN 45 HB2 -0.00 -0.04 -0.35 -0.04 2.15 1.72 1gd0A1 GLN 45 HB3 -0.00 -0.04 -0.18 -0.04 2.02 1.76 1gd0A1 GLN 45 HG2 -0.01 0.23 -0.22 -0.04 2.40 2.35 1gd0A1 GLN 45 HG3 -0.02 -0.12 -0.04 -0.04 2.39 2.17 1gd0A1 GLN 45 HE21 0.00 -0.10 -0.08 -0.04 6.97 6.75 1gd0A1 GLN 45 HE22 -0.00 0.45 -0.27 -0.04 7.69 7.82 1gd0A1 LEU 46 H 0.00 0.14 0.09 -0.55 8.37 8.06 1gd0A1 LEU 46 HA 0.01 0.12 0.64 -0.75 4.35 4.36 1gd0A1 LEU 46 HB2 0.00 0.03 0.09 -0.04 1.64 1.73 1gd0A1 LEU 46 HB3 0.01 -0.03 0.21 -0.04 1.64 1.78 1gd0A1 LEU 46 HG 0.01 -0.02 -0.14 -0.04 1.64 1.45 1gd0A1 LEU 46 HD13 0.01 0.01 -0.01 -0.04 0.93 0.90 1gd0A1 LEU 46 HD23 0.01 -0.01 0.00 -0.04 0.89 0.85 1gd0A1 MET 47 H 0.01 0.36 0.15 -0.55 8.47 8.44 1gd0A1 MET 47 HA 0.02 0.15 0.79 -0.75 4.52 4.72 1gd0A1 MET 47 HB2 0.03 0.02 -0.24 -0.04 2.15 1.92 1gd0A1 MET 47 HB3 0.04 0.00 -0.07 -0.04 2.03 1.96 1gd0A1 MET 47 HG2 0.02 0.09 -0.48 -0.04 2.63 2.21 1gd0A1 MET 47 HG3 0.01 -0.04 -0.91 -0.04 2.56 1.58 1gd0A1 MET 47 HE3 0.05 0.01 -0.18 -0.04 2.10 1.94 1gd0A1 ALA 48 H 0.03 0.27 0.14 -0.55 8.40 8.30 1gd0A1 ALA 48 HA 0.06 0.39 0.58 -0.75 4.34 4.61 1gd0A1 ALA 48 HB3 0.02 -0.03 -0.22 -0.04 1.41 1.14 1gd0A1 PHE 49 H 0.14 0.69 0.19 -0.55 8.34 8.81 1gd0A1 PHE 49 HA -0.03 0.10 0.80 -0.75 4.62 4.73 1gd0A1 PHE 49 HB2 -0.07 0.03 -0.13 -0.04 3.15 2.94 1gd0A1 PHE 49 HB3 -0.06 0.06 0.13 -0.04 3.06 3.14 1gd0A1 PHE 49 HD2 -0.14 -0.01 -0.23 -0.04 7.28 6.86 1gd0A1 PHE 49 HE2 -0.61 -0.02 -0.19 -0.04 7.38 6.52 1gd0A1 PHE 49 HZ -0.82 0.02 -0.13 -0.04 7.32 6.34 1gd0A1 GLY 50 H -0.16 0.19 0.09 -0.55 8.43 8.01 1gd0A1 GLY 50 HA2 -0.00 0.04 0.33 -0.51 4.01 3.87 1gd0A1 GLY 50 HA3 0.12 0.14 0.45 -0.51 4.01 4.21 1gd0A1 GLY 51 H 0.02 0.03 -0.40 -0.55 8.43 7.53 1gd0A1 GLY 51 HA2 0.02 -0.00 0.21 -0.51 4.01 3.72 1gd0A1 GLY 51 HA3 0.02 0.17 0.58 -0.51 4.01 4.26 1gd0A1 SER 52 H 0.07 0.32 -0.37 -0.55 8.46 7.94 1gd0A1 SER 52 HA 0.02 0.18 0.92 -0.75 4.49 4.86 1gd0A1 SER 52 HB2 0.03 0.04 -0.03 -0.04 3.95 3.95 1gd0A1 SER 52 HB3 0.05 0.20 0.10 -0.04 3.93 4.24 1gd0A1 SER 53 H 0.02 0.14 0.13 -0.55 8.46 8.21 1gd0A1 SER 53 HA 0.03 0.29 1.02 -0.75 4.49 5.07 1gd0A1 SER 53 HB2 0.01 0.05 0.24 -0.04 3.95 4.20 1gd0A1 SER 53 HB3 0.01 0.00 0.06 -0.04 3.93 3.96 1gd0A1 GLU 54 H 0.01 -0.06 -0.27 -0.55 8.60 7.73 1gd0A1 GLU 54 HA -0.01 0.06 0.46 -0.75 4.29 4.05 1gd0A1 GLU 54 HB2 -0.02 -0.04 0.01 -0.04 2.09 2.00 1gd0A1 GLU 54 HB3 -0.03 0.11 0.06 -0.04 1.99 2.09 1gd0A1 GLU 54 HG2 -0.01 -0.09 0.04 -0.04 2.34 2.24 1gd0A1 GLU 54 HG3 -0.02 0.00 0.04 -0.04 2.34 2.33 1gd0A1 PRO 55 HA -0.03 -0.04 0.39 -0.51 4.44 4.25 1gd0A1 PRO 55 HB2 -0.05 -0.00 0.10 -0.04 2.28 2.28 1gd0A1 PRO 55 HB3 -0.04 0.04 0.03 -0.04 2.02 2.02 1gd0A1 PRO 55 HG2 -0.03 0.11 0.12 -0.04 2.03 2.19 1gd0A1 PRO 55 HG3 -0.03 0.03 0.09 -0.04 2.03 2.08 1gd0A1 PRO 55 HD2 -0.04 0.07 0.21 -0.04 3.68 3.88 1gd0A1 PRO 55 HD3 -0.02 0.07 0.24 -0.04 3.65 3.90 1gd0A1 CYS 56 H -0.02 0.10 0.27 -0.55 8.50 8.31 1gd0A1 CYS 56 HA -0.13 0.18 0.63 -0.75 4.58 4.51 1gd0A1 CYS 56 HB2 -0.03 0.11 0.16 -0.04 2.97 3.17 1gd0A1 CYS 56 HB3 -0.07 0.09 -0.18 -0.04 2.97 2.77 1gd0A1 ALA 57 H -0.03 0.63 0.39 -0.55 8.40 8.84 1gd0A1 ALA 57 HA 0.02 0.28 0.89 -0.75 4.34 4.78 1gd0A1 ALA 57 HB3 0.03 -0.02 -0.08 -0.04 1.41 1.30 1gd0A1 LEU 58 H 0.03 0.69 0.37 -0.55 8.37 8.91 1gd0A1 LEU 58 HA 0.14 0.13 0.98 -0.75 4.35 4.84 1gd0A1 LEU 58 HB2 0.04 -0.02 0.16 -0.04 1.64 1.79 1gd0A1 LEU 58 HB3 0.08 0.00 0.06 -0.04 1.64 1.75 1gd0A1 LEU 58 HG 0.11 -0.03 -0.22 -0.04 1.64 1.46 1gd0A1 LEU 58 HD13 0.06 0.00 -0.02 -0.04 0.93 0.93 1gd0A1 LEU 58 HD23 0.23 0.03 0.00 -0.04 0.89 1.12 1gd0A1 CYS 59 H 0.07 0.57 0.37 -0.55 8.50 8.96 1gd0A1 CYS 59 HA -0.12 0.21 1.09 -0.75 4.58 5.00 1gd0A1 CYS 59 HB2 0.08 -0.10 0.06 -0.04 2.97 2.97 1gd0A1 CYS 59 HB3 -0.26 0.16 0.23 -0.04 2.97 3.06 1gd0A1 SER 60 H -0.20 0.53 0.43 -0.55 8.46 8.67 1gd0A1 SER 60 HA -0.02 0.18 0.82 -0.75 4.49 4.72 1gd0A1 SER 60 HB2 0.18 0.05 0.05 -0.04 3.95 4.19 1gd0A1 SER 60 HB3 0.14 0.01 -0.06 -0.04 3.93 3.97 1gd0A1 LEU 61 H -0.03 0.66 0.32 -0.55 8.37 8.78 1gd0A1 LEU 61 HA 0.26 0.33 1.05 -0.75 4.35 5.24 1gd0A1 LEU 61 HB2 0.17 -0.02 -0.02 -0.04 1.64 1.74 1gd0A1 LEU 61 HB3 0.12 -0.09 0.11 -0.04 1.64 1.74 1gd0A1 LEU 61 HG 0.08 0.01 -0.31 -0.04 1.64 1.38 1gd0A1 LEU 61 HD13 0.02 0.06 -0.05 -0.04 0.93 0.92 1gd0A1 LEU 61 HD23 -0.24 -0.01 -0.08 -0.04 0.89 0.51 1gd0A1 HIS 62 H 0.26 0.65 0.34 -0.55 8.41 9.12 1gd0A1 HIS 62 HA 0.18 0.18 1.04 -0.75 4.63 5.28 1gd0A1 HIS 62 HB2 0.01 -0.02 0.17 -0.04 3.26 3.39 1gd0A1 HIS 62 HB3 0.01 -0.00 0.00 -0.04 3.20 3.17 1gd0A1 HIS 62 HD2 -0.04 0.05 -0.18 -0.04 6.97 6.76 1gd0A1 HIS 62 HE1 -1.02 -0.01 -0.07 -0.04 7.75 6.61 1gd0A1 SER 63 H 0.15 0.59 0.38 -0.55 8.46 9.04 1gd0A1 SER 63 HA 0.03 0.10 0.64 -0.75 4.49 4.50 1gd0A1 SER 63 HB2 0.02 0.01 -0.16 -0.04 3.95 3.78 1gd0A1 SER 63 HB3 0.07 -0.02 -0.09 -0.04 3.93 3.84 1gd0A1 ILE 64 H -0.06 0.22 0.09 -0.55 8.25 7.95 1gd0A1 ILE 64 HA 0.01 0.25 0.76 -0.75 4.18 4.45 1gd0A1 ILE 64 HB -0.16 0.03 0.20 -0.04 1.89 1.92 1gd0A1 ILE 64 HG12 0.01 0.01 -0.28 -0.04 1.49 1.19 1gd0A1 ILE 64 HG13 -0.07 -0.03 -0.07 -0.04 1.21 1.00 1gd0A1 ILE 64 HG23 -0.04 0.00 -0.03 -0.04 0.93 0.82 1gd0A1 ILE 64 HD13 -0.20 -0.00 -0.01 -0.04 0.88 0.62 1gd0A1 GLY 65 H 0.03 0.14 0.13 -0.55 8.43 8.18 1gd0A1 GLY 65 HA2 0.01 -0.04 0.36 -0.51 4.01 3.84 1gd0A1 GLY 65 HA3 -0.01 0.14 0.57 -0.51 4.01 4.21 1gd0A1 LYS 66 H 0.01 0.10 0.13 -0.55 8.42 8.10 1gd0A1 LYS 66 HA 0.03 -0.02 0.29 -0.75 4.32 3.87 1gd0A1 LYS 66 HB2 0.06 0.22 0.07 -0.04 1.87 2.19 1gd0A1 LYS 66 HB3 0.14 0.00 0.23 -0.04 1.79 2.12 1gd0A1 LYS 66 HG2 -0.01 -0.02 -0.26 -0.04 1.46 1.13 1gd0A1 LYS 66 HG3 0.01 0.29 0.03 -0.04 1.46 1.75 1gd0A1 LYS 66 HD2 0.00 -0.15 0.08 -0.04 1.69 1.59 1gd0A1 LYS 66 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.63 1gd0A1 LYS 66 HE2 0.01 0.37 0.05 -0.04 2.99 3.39 1gd0A1 LYS 66 HE3 0.02 -0.07 0.05 -0.04 2.99 2.95 1gd0A1 ILE 67 H 0.03 0.09 -0.23 -0.55 8.25 7.59 1gd0A1 ILE 67 HA 0.10 0.17 0.74 -0.75 4.18 4.43 1gd0A1 ILE 67 HB 0.06 -0.09 -0.04 -0.04 1.89 1.78 1gd0A1 ILE 67 HG12 0.11 0.20 -0.59 -0.04 1.49 1.17 1gd0A1 ILE 67 HG13 0.13 0.08 -0.22 -0.04 1.21 1.16 1gd0A1 ILE 67 HG23 0.07 -0.02 -0.27 -0.04 0.93 0.66 1gd0A1 ILE 67 HD13 0.26 0.01 -0.13 -0.04 0.88 0.98 1gd0A1 GLY 68 H -0.12 0.30 0.13 -0.55 8.43 8.19 1gd0A1 GLY 68 HA2 -0.05 0.15 0.38 -0.51 4.01 3.97 1gd0A1 GLY 68 HA3 -0.07 0.07 0.37 -0.51 4.01 3.88 1gd0A1 GLY 69 H -0.06 0.21 0.15 -0.55 8.43 8.18 1gd0A1 GLY 69 HA2 -0.08 0.12 0.36 -0.51 4.01 3.90 1gd0A1 GLY 69 HA3 -0.07 0.09 0.38 -0.51 4.01 3.91 1gd0A1 ALA 70 H -0.09 0.11 -0.01 -0.55 8.40 7.86 1gd0A1 ALA 70 HA -0.10 0.15 0.56 -0.75 4.34 4.19 1gd0A1 ALA 70 HB3 -0.09 0.03 0.06 -0.04 1.41 1.37 1gd0A1 GLN 71 H -0.19 0.03 -0.24 -0.55 8.47 7.52 1gd0A1 GLN 71 HA -0.41 0.13 0.43 -0.75 4.36 3.75 1gd0A1 GLN 71 HB2 -0.26 -0.15 -0.06 -0.04 2.15 1.64 1gd0A1 GLN 71 HB3 -0.63 0.21 -0.06 -0.04 2.02 1.49 1gd0A1 GLN 71 HG2 -0.22 0.13 -0.02 -0.04 2.40 2.25 1gd0A1 GLN 71 HG3 -0.16 -0.13 -0.06 -0.04 2.39 2.00 1gd0A1 GLN 71 HE21 -0.04 -0.03 -0.23 -0.04 6.97 6.64 1gd0A1 GLN 71 HE22 -0.09 -0.13 -0.27 -0.04 7.69 7.16 1gd0A1 ASN 72 H -0.32 0.64 -0.13 -0.55 8.53 8.17 1gd0A1 ASN 72 HA -0.57 0.06 0.45 -0.75 4.76 3.94 1gd0A1 ASN 72 HB2 -0.29 0.12 0.08 -0.04 2.88 2.75 1gd0A1 ASN 72 HB3 -0.72 -0.00 0.03 -0.04 2.79 2.05 1gd0A1 ASN 72 HD21 -0.08 -0.05 -0.10 -0.04 7.03 6.76 1gd0A1 ASN 72 HD22 -0.15 0.04 -0.08 -0.04 7.74 7.51 1gd0A1 ARG 73 H -0.19 0.32 -0.25 -0.55 8.46 7.78 1gd0A1 ARG 73 HA -0.04 0.05 0.52 -0.75 4.34 4.11 1gd0A1 ARG 73 HB2 -0.10 0.10 0.22 -0.04 1.90 2.09 1gd0A1 ARG 73 HB3 -0.05 -0.03 0.05 -0.04 1.80 1.73 1gd0A1 ARG 73 HG2 -0.03 -0.03 0.06 -0.04 1.67 1.63 1gd0A1 ARG 73 HG3 -0.07 0.23 0.14 -0.04 1.67 1.92 1gd0A1 ARG 73 HD2 -0.03 -0.00 0.02 -0.04 3.22 3.17 1gd0A1 ARG 73 HD3 -0.03 -0.02 0.01 -0.04 3.22 3.14 1gd0A1 SER 74 H -0.21 0.44 -0.17 -0.55 8.46 7.98 1gd0A1 SER 74 HA -0.06 0.01 0.43 -0.75 4.49 4.12 1gd0A1 SER 74 HB2 -0.15 -0.00 0.13 -0.04 3.95 3.89 1gd0A1 SER 74 HB3 -0.32 0.16 0.19 -0.04 3.93 3.92 1gd0A1 TYR 75 H -0.28 0.59 -0.04 -0.55 8.29 8.01 1gd0A1 TYR 75 HA -0.02 0.03 0.40 -0.75 4.56 4.22 1gd0A1 TYR 75 HB2 -0.07 0.04 0.11 -0.04 3.06 3.10 1gd0A1 TYR 75 HB3 0.14 -0.05 -0.01 -0.04 2.98 3.02 1gd0A1 TYR 75 HD2 -0.16 -0.09 -0.06 -0.04 7.15 6.80 1gd0A1 TYR 75 HE2 -0.05 0.12 -0.12 -0.04 6.85 6.76 1gd0A1 SER 76 H 0.11 0.52 -0.31 -0.55 8.46 8.24 1gd0A1 SER 76 HA 0.21 -0.02 0.36 -0.75 4.49 4.29 1gd0A1 SER 76 HB2 0.09 0.12 0.17 -0.04 3.95 4.28 1gd0A1 SER 76 HB3 0.14 -0.04 0.03 -0.04 3.93 4.01 1gd0A1 LYS 77 H 0.04 0.51 -0.11 -0.55 8.42 8.31 1gd0A1 LYS 77 HA 0.04 0.01 0.46 -0.75 4.32 4.07 1gd0A1 LYS 77 HB2 0.01 0.04 0.13 -0.04 1.87 2.01 1gd0A1 LYS 77 HB3 0.01 0.09 0.13 -0.04 1.79 1.99 1gd0A1 LYS 77 HG2 0.02 -0.02 -0.09 -0.04 1.46 1.33 1gd0A1 LYS 77 HG3 0.01 -0.03 0.04 -0.04 1.46 1.44 1gd0A1 LYS 77 HD2 -0.00 -0.02 -0.00 -0.04 1.69 1.62 1gd0A1 LYS 77 HD3 -0.00 0.02 -0.01 -0.04 1.68 1.65 1gd0A1 LYS 77 HE2 0.01 0.01 -0.05 -0.04 2.99 2.91 1gd0A1 LYS 77 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 1gd0A1 LEU 78 H 0.05 0.57 -0.18 -0.55 8.37 8.26 1gd0A1 LEU 78 HA 0.02 0.01 0.41 -0.75 4.35 4.03 1gd0A1 LEU 78 HB2 0.04 0.00 0.09 -0.04 1.64 1.73 1gd0A1 LEU 78 HB3 0.07 0.10 0.20 -0.04 1.64 1.97 1gd0A1 LEU 78 HG -0.03 -0.03 -0.37 -0.04 1.64 1.17 1gd0A1 LEU 78 HD13 0.00 -0.02 -0.01 -0.04 0.93 0.86 1gd0A1 LEU 78 HD23 -0.01 -0.01 -0.10 -0.04 0.89 0.74 1gd0A1 LEU 79 H 0.05 0.83 0.02 -0.55 8.37 8.72 1gd0A1 LEU 79 HA -0.02 0.01 0.39 -0.75 4.35 3.97 1gd0A1 LEU 79 HB2 0.07 0.05 0.04 -0.04 1.64 1.76 1gd0A1 LEU 79 HB3 0.01 -0.05 -0.05 -0.04 1.64 1.50 1gd0A1 LEU 79 HG -0.10 0.08 0.06 -0.04 1.64 1.64 1gd0A1 LEU 79 HD13 -0.20 -0.02 -0.13 -0.04 0.93 0.54 1gd0A1 LEU 79 HD23 -0.63 -0.01 -0.08 -0.04 0.89 0.13 1gd0A1 CYS 80 H 0.07 0.70 -0.06 -0.55 8.50 8.67 1gd0A1 CYS 80 HA 0.07 0.01 0.43 -0.75 4.58 4.34 1gd0A1 CYS 80 HB2 0.05 0.14 0.14 -0.04 2.97 3.25 1gd0A1 CYS 80 HB3 0.03 -0.09 0.03 -0.04 2.97 2.90 1gd0A1 GLY 81 H 0.04 0.50 -0.36 -0.55 8.43 8.07 1gd0A1 GLY 81 HA2 0.03 -0.02 0.41 -0.51 4.01 3.92 1gd0A1 GLY 81 HA3 0.03 0.11 0.33 -0.51 4.01 3.97 1gd0A1 LEU 82 H 0.06 0.48 -0.16 -0.55 8.37 8.20 1gd0A1 LEU 82 HA 0.09 0.01 0.46 -0.75 4.35 4.16 1gd0A1 LEU 82 HB2 0.09 0.12 0.13 -0.04 1.64 1.93 1gd0A1 LEU 82 HB3 0.21 -0.07 -0.04 -0.04 1.64 1.71 1gd0A1 LEU 82 HG 0.03 0.13 0.03 -0.04 1.64 1.78 1gd0A1 LEU 82 HD13 -0.05 -0.02 -0.11 -0.04 0.93 0.71 1gd0A1 LEU 82 HD23 0.07 -0.02 -0.04 -0.04 0.89 0.86 1gd0A1 LEU 83 H 0.11 0.61 -0.15 -0.55 8.37 8.40 1gd0A1 LEU 83 HA 0.13 -0.02 0.39 -0.75 4.35 4.10 1gd0A1 LEU 83 HB2 0.08 0.11 0.07 -0.04 1.64 1.86 1gd0A1 LEU 83 HB3 0.06 -0.05 -0.09 -0.04 1.64 1.53 1gd0A1 LEU 83 HG 0.22 0.12 -0.02 -0.04 1.64 1.92 1gd0A1 LEU 83 HD13 0.16 -0.02 -0.17 -0.04 0.93 0.86 1gd0A1 LEU 83 HD23 0.26 -0.02 -0.10 -0.04 0.89 0.99 1gd0A1 ALA 84 H 0.04 0.52 -0.28 -0.55 8.40 8.13 1gd0A1 ALA 84 HA -0.01 0.05 0.43 -0.75 4.34 4.05 1gd0A1 ALA 84 HB3 0.00 0.00 0.08 -0.04 1.41 1.46 1gd0A1 GLU 85 H 0.03 0.57 -0.03 -0.55 8.60 8.63 1gd0A1 GLU 85 HA 0.00 0.02 0.43 -0.75 4.29 3.99 1gd0A1 GLU 85 HB2 0.03 0.06 0.16 -0.04 2.09 2.29 1gd0A1 GLU 85 HB3 0.04 -0.00 0.17 -0.04 1.99 2.16 1gd0A1 GLU 85 HG2 0.02 0.02 -0.09 -0.04 2.34 2.24 1gd0A1 GLU 85 HG3 0.01 -0.04 0.03 -0.04 2.34 2.30 1gd0A1 ARG 86 H 0.02 0.64 -0.03 -0.55 8.46 8.53 1gd0A1 ARG 86 HA -0.06 0.13 0.64 -0.75 4.34 4.30 1gd0A1 ARG 86 HB2 -0.19 0.04 0.07 -0.04 1.90 1.78 1gd0A1 ARG 86 HB3 -0.30 -0.04 0.04 -0.04 1.80 1.45 1gd0A1 ARG 86 HG2 0.14 0.06 0.10 -0.04 1.67 1.93 1gd0A1 ARG 86 HG3 0.36 -0.09 -0.00 -0.04 1.67 1.90 1gd0A1 ARG 86 HD2 0.05 -0.00 -0.02 -0.04 3.22 3.21 1gd0A1 ARG 86 HD3 0.03 0.03 -0.24 -0.04 3.22 3.01 1gd0A1 LEU 87 H -0.09 0.33 -0.04 -0.55 8.37 8.02 1gd0A1 LEU 87 HA -0.15 0.30 0.91 -0.75 4.35 4.66 1gd0A1 LEU 87 HB2 -0.08 0.10 0.06 -0.04 1.64 1.68 1gd0A1 LEU 87 HB3 -0.10 -0.08 0.06 -0.04 1.64 1.48 1gd0A1 LEU 87 HG -0.46 -0.05 -0.11 -0.04 1.64 0.97 1gd0A1 LEU 87 HD13 -0.05 -0.03 -0.10 -0.04 0.93 0.71 1gd0A1 LEU 87 HD23 -0.39 0.04 -0.16 -0.04 0.89 0.34 1gd0A1 ARG 88 H -0.05 0.23 -0.27 -0.55 8.46 7.81 1gd0A1 ARG 88 HA -0.03 0.24 0.33 -0.75 4.34 4.12 1gd0A1 ARG 88 HB2 -0.04 0.18 -0.14 -0.04 1.90 1.86 1gd0A1 ARG 88 HB3 -0.03 0.00 0.21 -0.04 1.80 1.93 1gd0A1 ARG 88 HG2 -0.03 0.16 -0.09 -0.04 1.67 1.67 1gd0A1 ARG 88 HG3 -0.04 0.00 -0.18 -0.04 1.67 1.42 1gd0A1 ARG 88 HD2 -0.02 0.00 0.00 -0.04 3.22 3.16 1gd0A1 ARG 88 HD3 -0.02 -0.05 -0.01 -0.04 3.22 3.09 1gd0A1 ILE 89 H -0.03 0.36 -0.19 -0.55 8.25 7.83 1gd0A1 ILE 89 HA -0.06 0.15 0.69 -0.75 4.18 4.21 1gd0A1 ILE 89 HB -0.02 -0.06 -0.27 -0.04 1.89 1.50 1gd0A1 ILE 89 HG12 -0.04 -0.06 -0.28 -0.04 1.49 1.07 1gd0A1 ILE 89 HG13 -0.04 0.12 -0.45 -0.04 1.21 0.80 1gd0A1 ILE 89 HG23 -0.08 0.05 -0.46 -0.04 0.93 0.39 1gd0A1 ILE 89 HD13 -0.01 -0.03 -0.21 -0.04 0.88 0.59 1gd0A1 SER 90 H -0.08 0.21 0.04 -0.55 8.46 8.08 1gd0A1 SER 90 HA -0.05 0.13 0.39 -0.75 4.49 4.20 1gd0A1 SER 90 HB2 -0.13 0.03 0.07 -0.04 3.95 3.88 1gd0A1 SER 90 HB3 -0.08 -0.10 -0.00 -0.04 3.93 3.71 1gd0A1 PRO 91 HA -0.03 0.10 0.38 -0.51 4.44 4.38 1gd0A1 PRO 91 HB2 -0.01 -0.00 0.01 -0.04 2.28 2.23 1gd0A1 PRO 91 HB3 0.01 0.02 0.07 -0.04 2.02 2.08 1gd0A1 PRO 91 HG2 -0.00 0.02 0.04 -0.04 2.03 2.04 1gd0A1 PRO 91 HG3 -0.00 0.14 0.02 -0.04 2.03 2.14 1gd0A1 PRO 91 HD2 -0.03 0.04 0.17 -0.04 3.68 3.82 1gd0A1 PRO 91 HD3 -0.03 0.22 0.22 -0.04 3.65 4.02 1gd0A1 ASP 92 H -0.09 0.08 -0.37 -0.55 8.40 7.47 1gd0A1 ASP 92 HA -0.08 0.19 0.65 -0.75 4.63 4.63 1gd0A1 ASP 92 HB2 -0.04 0.01 0.15 -0.04 2.71 2.79 1gd0A1 ASP 92 HB3 -0.04 -0.02 0.04 -0.04 2.70 2.64 1gd0A1 ARG 93 H -0.29 0.59 -0.56 -0.55 8.46 7.65 1gd0A1 ARG 93 HA -1.89 0.13 0.76 -0.75 4.34 2.57 1gd0A1 ARG 93 HB2 -0.32 0.07 0.10 -0.04 1.90 1.71 1gd0A1 ARG 93 HB3 -0.50 -0.01 0.27 -0.04 1.80 1.52 1gd0A1 ARG 93 HG2 -0.59 0.02 -0.04 -0.04 1.67 1.02 1gd0A1 ARG 93 HG3 -0.33 -0.13 -0.35 -0.04 1.67 0.81 1gd0A1 ARG 93 HD2 -0.13 -0.08 -0.05 -0.04 3.22 2.93 1gd0A1 ARG 93 HD3 -0.15 -0.03 -0.01 -0.04 3.22 2.99 1gd0A1 VAL 94 H -0.30 0.34 -0.20 -0.55 8.24 7.53 1gd0A1 VAL 94 HA -0.06 0.27 1.09 -0.75 4.13 4.68 1gd0A1 VAL 94 HB -0.01 0.11 0.12 -0.04 2.12 2.30 1gd0A1 VAL 94 HG13 0.10 -0.03 -0.29 -0.04 0.97 0.71 1gd0A1 VAL 94 HG23 -0.03 0.01 -0.27 -0.04 0.95 0.62 1gd0A1 TYR 95 H 0.19 0.59 0.38 -0.55 8.29 8.89 1gd0A1 TYR 95 HA 0.12 0.21 0.95 -0.75 4.56 5.08 1gd0A1 TYR 95 HB2 0.11 -0.01 0.18 -0.04 3.06 3.30 1gd0A1 TYR 95 HB3 0.05 -0.02 -0.01 -0.04 2.98 2.95 1gd0A1 TYR 95 HD2 0.05 0.04 0.07 -0.04 7.15 7.27 1gd0A1 TYR 95 HE2 -0.12 -0.02 -0.01 -0.04 6.85 6.67 1gd0A1 ILE 96 H 0.15 0.26 0.09 -0.55 8.25 8.20 1gd0A1 ILE 96 HA 0.01 0.18 0.84 -0.75 4.18 4.45 1gd0A1 ILE 96 HB -0.07 -0.02 0.02 -0.04 1.89 1.77 1gd0A1 ILE 96 HG12 0.18 0.04 -0.21 -0.04 1.49 1.46 1gd0A1 ILE 96 HG13 0.14 -0.07 -0.59 -0.04 1.21 0.64 1gd0A1 ILE 96 HG23 -0.31 -0.01 -0.34 -0.04 0.93 0.23 1gd0A1 ILE 96 HD13 0.18 -0.00 -0.14 -0.04 0.88 0.88 1gd0A1 ASN 97 H -0.09 0.74 0.28 -0.55 8.53 8.91 1gd0A1 ASN 97 HA -0.19 0.09 0.81 -0.75 4.76 4.72 1gd0A1 ASN 97 HB2 0.00 0.05 0.24 -0.04 2.88 3.13 1gd0A1 ASN 97 HB3 -0.38 0.02 -0.00 -0.04 2.79 2.38 1gd0A1 ASN 97 HD21 -0.03 -0.01 -0.02 -0.04 7.03 6.92 1gd0A1 ASN 97 HD22 0.05 0.01 -0.01 -0.04 7.74 7.75 1gd0A1 TYR 98 H -0.10 0.16 0.21 -0.55 8.29 8.01 1gd0A1 TYR 98 HA 0.02 0.27 0.93 -0.75 4.56 5.03 1gd0A1 TYR 98 HB2 -0.04 -0.05 0.10 -0.04 3.06 3.03 1gd0A1 TYR 98 HB3 0.03 -0.01 -0.04 -0.04 2.98 2.92 1gd0A1 TYR 98 HD2 0.06 0.04 0.01 -0.04 7.15 7.22 1gd0A1 TYR 98 HE2 0.10 0.02 -0.05 -0.04 6.85 6.88 1gd0A1 TYR 99 H 0.18 0.69 0.38 -0.55 8.29 8.99 1gd0A1 TYR 99 HA -0.00 0.13 0.93 -0.75 4.56 4.86 1gd0A1 TYR 99 HB2 -0.34 -0.04 0.17 -0.04 3.06 2.82 1gd0A1 TYR 99 HB3 -0.01 -0.00 -0.08 -0.04 2.98 2.85 1gd0A1 TYR 99 HD2 -0.30 0.06 -0.14 -0.04 7.15 6.73 1gd0A1 TYR 99 HE2 -0.08 0.00 -0.07 -0.04 6.85 6.66 1gd0A1 ASP 100 H 0.11 0.19 0.09 -0.55 8.40 8.24 1gd0A1 ASP 100 HA 0.10 0.26 0.80 -0.75 4.63 5.03 1gd0A1 ASP 100 HB2 0.06 -0.02 0.06 -0.04 2.71 2.76 1gd0A1 ASP 100 HB3 0.06 -0.01 0.22 -0.04 2.70 2.92 1gd0A1 MET 101 H 0.11 0.65 0.21 -0.55 8.47 8.89 1gd0A1 MET 101 HA 0.11 0.08 0.64 -0.75 4.52 4.60 1gd0A1 MET 101 HB2 0.08 -0.04 -0.22 -0.04 2.15 1.93 1gd0A1 MET 101 HB3 0.10 0.09 -0.14 -0.04 2.03 2.04 1gd0A1 MET 101 HG2 0.20 0.02 -0.11 -0.04 2.63 2.70 1gd0A1 MET 101 HG3 0.15 0.03 -0.14 -0.04 2.56 2.56 1gd0A1 MET 101 HE3 0.07 -0.00 -0.03 -0.04 2.10 2.10 1gd0A1 ASN 102 H 0.07 0.15 0.15 -0.55 8.53 8.36 1gd0A1 ASN 102 HA 0.05 0.13 0.65 -0.75 4.76 4.83 1gd0A1 ASN 102 HB2 0.06 0.00 0.12 -0.04 2.88 3.01 1gd0A1 ASN 102 HB3 0.05 -0.09 0.04 -0.04 2.79 2.74 1gd0A1 ASN 102 HD21 0.03 0.04 0.02 -0.04 7.03 7.09 1gd0A1 ASN 102 HD22 0.04 -0.02 0.01 -0.04 7.74 7.74 1gd0A1 ALA 103 H 0.05 0.19 0.13 -0.55 8.40 8.23 1gd0A1 ALA 103 HA 0.13 0.14 0.31 -0.75 4.34 4.17 1gd0A1 ALA 103 HB3 0.09 0.04 -0.01 -0.04 1.41 1.49 1gd0A1 ALA 104 H 0.07 0.07 -0.26 -0.55 8.40 7.73 1gd0A1 ALA 104 HA 0.07 0.04 0.43 -0.75 4.34 4.12 1gd0A1 ALA 104 HB3 0.05 0.01 0.03 -0.04 1.41 1.47 1gd0A1 ASN 105 H 0.08 0.41 -0.57 -0.55 8.53 7.91 1gd0A1 ASN 105 HA 0.06 0.20 0.77 -0.75 4.76 5.03 1gd0A1 ASN 105 HB2 0.07 -0.01 0.09 -0.04 2.88 3.00 1gd0A1 ASN 105 HB3 0.06 0.01 0.18 -0.04 2.79 3.00 1gd0A1 ASN 105 HD21 0.04 0.02 -0.02 -0.04 7.03 7.04 1gd0A1 ASN 105 HD22 0.06 -0.06 0.04 -0.04 7.74 7.75 1gd0A1 VAL 106 H 0.14 0.34 -0.30 -0.55 8.24 7.87 1gd0A1 VAL 106 HA 0.11 0.18 0.94 -0.75 4.13 4.60 1gd0A1 VAL 106 HB 0.41 -0.04 0.10 -0.04 2.12 2.54 1gd0A1 VAL 106 HG13 0.29 0.02 -0.17 -0.04 0.97 1.08 1gd0A1 VAL 106 HG23 0.11 0.01 -0.25 -0.04 0.95 0.78 1gd0A1 GLY 107 H 0.08 0.13 0.05 -0.55 8.43 8.14 1gd0A1 GLY 107 HA2 0.01 0.23 0.85 -0.51 4.01 4.59 1gd0A1 GLY 107 HA3 0.03 -0.02 0.29 -0.51 4.01 3.80 1gd0A1 TRP 108 H -0.02 0.79 0.18 -0.55 7.97 8.38 1gd0A1 TRP 108 HA -0.06 0.03 0.49 -0.75 4.62 4.33 1gd0A1 TRP 108 HB2 -0.04 0.14 -0.22 -0.04 3.23 3.07 1gd0A1 TRP 108 HB3 -0.68 -0.01 -0.23 -0.04 3.23 2.27 1gd0A1 TRP 108 HD1 0.04 0.02 0.04 -0.04 7.22 7.28 1gd0A1 TRP 108 HE1 -0.04 0.02 -0.01 -0.04 10.20 10.13 1gd0A1 TRP 108 HE3 -0.41 0.01 -0.22 -0.04 7.59 6.93 1gd0A1 TRP 108 HZ2 -0.06 0.00 -0.04 -0.04 7.44 7.30 1gd0A1 TRP 108 HZ3 0.11 -0.00 -0.08 -0.04 7.13 7.11 1gd0A1 TRP 108 HH2 0.14 -0.02 -0.05 -0.04 7.19 7.23 1gd0A1 ASN 109 H -0.60 0.16 0.09 -0.55 8.53 7.63 1gd0A1 ASN 109 HA -0.58 0.03 0.35 -0.75 4.76 3.80 1gd0A1 ASN 109 HB2 -2.83 -0.00 -0.12 -0.04 2.88 -0.12 1gd0A1 ASN 109 HB3 -1.24 0.15 -0.21 -0.04 2.79 1.45 1gd0A1 ASN 109 HD21 -0.37 -0.01 0.01 -0.04 7.03 6.62 1gd0A1 ASN 109 HD22 -0.79 0.02 -0.02 -0.04 7.74 6.91 1gd0A1 ASN 110 H -0.21 0.04 -0.13 -0.55 8.53 7.68 1gd0A1 ASN 110 HA -0.11 -0.02 0.27 -0.75 4.76 4.14 1gd0A1 ASN 110 HB2 -0.15 0.25 0.04 -0.04 2.88 2.98 1gd0A1 ASN 110 HB3 -0.09 -0.02 0.17 -0.04 2.79 2.81 1gd0A1 ASN 110 HD21 -0.13 -0.02 -0.08 -0.04 7.03 6.76 1gd0A1 ASN 110 HD22 -0.15 0.09 -0.14 -0.04 7.74 7.50 1gd0A1 SER 111 H -0.14 0.43 -0.46 -0.55 8.46 7.74 1gd0A1 SER 111 HA -0.04 0.09 0.65 -0.75 4.49 4.43 1gd0A1 SER 111 HB2 -0.06 0.04 -0.20 -0.04 3.95 3.69 1gd0A1 SER 111 HB3 -0.07 0.13 0.04 -0.04 3.93 4.00 1gd0A1 THR 112 H -0.03 0.19 0.16 -0.55 8.28 8.04 1gd0A1 THR 112 HA -0.09 0.22 1.04 -0.75 4.39 4.81 1gd0A1 THR 112 HB 0.05 0.09 0.18 -0.04 4.32 4.60 1gd0A1 THR 112 HG23 0.02 0.01 -0.23 -0.04 1.22 0.98 1gd0A1 PHE 113 H 0.13 0.50 0.25 -0.55 8.34 8.66 1gd0A1 PHE 113 HA 0.10 0.17 0.68 -0.75 4.62 4.81 1gd0A1 PHE 113 HB2 0.03 0.08 0.20 -0.04 3.15 3.42 1gd0A1 PHE 113 HB3 -0.00 -0.07 0.20 -0.04 3.06 3.14 1gd0A1 PHE 113 HD2 0.01 0.00 0.01 -0.04 7.28 7.26 1gd0A1 PHE 113 HE2 -0.23 0.01 -0.12 -0.04 7.38 7.01 1gd0A1 PHE 113 HZ -0.78 0.02 -0.09 -0.04 7.32 6.43 1gd0A1 ALA 114 H 0.07 0.14 -0.50 -0.55 8.40 7.56 1gd0A1 ALA 114 HA 0.06 0.07 0.71 -0.75 4.34 4.43 1gd0A1 ALA 114 HB3 0.05 -0.01 0.03 -0.04 1.41 1.44 1gd0A1 LEU 115 H 0.02 0.24 -0.02 -0.55 8.37 8.06 1gd0A1 LEU 115 HA -0.03 0.24 0.79 -0.75 4.35 4.60 1gd0A1 LEU 115 HB2 0.03 -0.00 -0.02 -0.04 1.64 1.60 1gd0A1 LEU 115 HB3 0.03 0.02 0.10 -0.04 1.64 1.74 1gd0A1 LEU 115 HG 0.08 -0.07 -0.35 -0.04 1.64 1.26 1gd0A1 LEU 115 HD13 0.12 0.01 -0.03 -0.04 0.93 0.99 1gd0A1 LEU 115 HD23 0.03 0.06 -0.09 -0.04 0.89 0.85 1gd0A1 GLU 116 H -0.11 -0.01 -0.06 -0.55 8.60 7.87 1gd0A1 GLU 116 HA -0.21 0.23 0.62 -0.75 4.29 4.18 1gd0A1 GLU 116 HB2 -0.33 -0.04 0.06 -0.04 2.09 1.73 1gd0A1 GLU 116 HB3 -0.61 0.03 0.03 -0.04 1.99 1.39 1gd0A1 GLU 116 HG2 -0.08 0.02 0.02 -0.04 2.34 2.26 1gd0A1 GLU 116 HG3 -0.11 0.06 -0.02 -0.04 2.34 2.24 1gd0A1 HIS 117 H -0.21 0.13 -0.08 -0.55 8.41 7.71 1gd0A1 HIS 117 HA -0.14 0.21 0.89 -0.75 4.63 4.83 1gd0A1 HIS 117 HB2 -0.07 -0.01 -0.05 -0.04 3.26 3.10 1gd0A1 HIS 117 HB3 -0.04 -0.03 0.01 -0.04 3.20 3.09 1gd0A1 HIS 117 HD2 -0.02 -0.04 -0.08 -0.04 6.97 6.78 1gd0A1 HIS 117 HE1 0.00 0.02 -0.03 -0.04 7.75 7.69 1gd0A1 HIS 118 H 0.12 0.12 0.03 -0.55 8.41 8.13 1gd0A1 HIS 118 HA 0.05 0.28 0.74 -0.75 4.63 4.95 1gd0A1 HIS 118 HB2 0.04 0.00 0.04 -0.04 3.26 3.30 1gd0A1 HIS 118 HB3 0.03 0.03 0.03 -0.04 3.20 3.25 1gd0A1 HIS 118 HD2 0.02 0.00 -0.13 -0.04 6.97 6.83 1gd0A1 HIS 118 HE1 0.00 0.02 -0.10 -0.04 7.75 7.64