============================================================================= 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. TYR 14 0.840 25.123 -31.399 50.276 -99.200 -91.000 PHE 15 1.000 29.476 -36.289 53.115 -99.200 -91.000 HIS 19 0.900 33.582 -31.271 65.555 -99.200 -91.000 TRP 20 1.040 37.865 -31.897 58.827 -99.200 -91.000 TRP6 20 1.020 35.679 -32.184 57.994 -99.200 -91.000 PHE 27 1.000 50.594 -28.102 67.462 -99.200 -91.000 HIS 31 0.900 38.529 -32.222 68.281 -99.200 -91.000 TYR 41 0.840 59.380 -33.541 81.360 -99.200 -91.000 HIS 46 0.900 48.203 -30.759 83.922 -99.200 -91.000 PHE 47 1.000 49.172 -27.175 81.198 -99.200 -91.000 TYR 48 0.840 55.372 -34.801 75.870 -99.200 -91.000 TRP 64 1.040 47.025 -42.408 76.803 -99.200 -91.000 TRP6 64 1.020 47.315 -42.093 79.126 -99.200 -91.000 TYR 74 0.840 43.807 -39.352 85.423 -99.200 -91.000 HIS 75 0.900 38.320 -43.800 80.510 -99.200 -91.000 HIS 77 0.900 36.189 -44.816 74.890 -99.200 -91.000 HIS 89 0.900 47.624 -40.380 72.399 -99.200 -91.000 TYR 91 0.840 51.279 -40.662 70.317 -99.200 -91.000 TRP 102 1.040 51.328 -40.255 84.604 -99.200 -91.000 TRP6 102 1.020 49.467 -41.687 84.300 -99.200 -91.000 TYR 104 0.840 46.829 -45.852 83.438 -99.200 -91.000 HIS 119 0.900 66.453 -38.023 78.292 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fd6A1 CYS 11 HA -0.11 -0.11 0.21 -0.75 4.58 3.82 2fd6A1 CYS 11 HB2 -0.07 -0.02 0.07 -0.04 2.97 2.91 2fd6A1 CYS 11 HB3 -0.05 0.03 0.12 -0.04 2.97 3.03 2fd6A1 ASP 12 H -0.04 0.08 0.01 -0.55 8.40 7.90 2fd6A1 ASP 12 HA 0.02 0.30 0.90 -0.75 4.63 5.10 2fd6A1 ASP 12 HB2 0.07 -0.02 0.16 -0.04 2.71 2.88 2fd6A1 ASP 12 HB3 0.02 0.02 -0.00 -0.04 2.70 2.70 2fd6A1 CYS 13 H 0.02 0.08 -0.39 -0.55 8.50 7.66 2fd6A1 CYS 13 HA 0.15 0.06 0.52 -0.75 4.58 4.56 2fd6A1 CYS 13 HB2 -0.02 0.11 -0.18 -0.04 2.97 2.84 2fd6A1 CYS 13 HB3 -0.01 0.03 -0.17 -0.04 2.97 2.79 2fd6A1 LEU 14 H 0.02 0.69 0.17 -0.55 8.37 8.70 2fd6A1 LEU 14 HA -0.06 0.17 0.88 -0.75 4.35 4.58 2fd6A1 LEU 14 HB2 -0.06 0.11 -0.20 -0.04 1.64 1.45 2fd6A1 LEU 14 HB3 -0.08 -0.08 0.03 -0.04 1.64 1.47 2fd6A1 LEU 14 HG 0.03 -0.01 -0.19 -0.04 1.64 1.43 2fd6A1 LEU 14 HD13 -0.02 -0.03 -0.08 -0.04 0.93 0.75 2fd6A1 LEU 14 HD23 -0.03 0.03 -0.20 -0.04 0.89 0.65 2fd6A1 ASN 15 H -0.15 0.11 0.12 -0.55 8.53 8.06 2fd6A1 ASN 15 HA -0.24 -0.00 0.33 -0.75 4.76 4.10 2fd6A1 ASN 15 HB2 -0.80 0.33 -0.02 -0.04 2.88 2.36 2fd6A1 ASN 15 HB3 -0.99 -0.18 0.21 -0.04 2.79 1.79 2fd6A1 ASN 15 HD21 -0.17 -0.03 -0.07 -0.04 7.03 6.71 2fd6A1 ASN 15 HD22 -0.53 0.57 -0.11 -0.04 7.74 7.62 2fd6A1 GLY 16 H -0.37 0.13 0.13 -0.55 8.43 7.77 2fd6A1 GLY 16 HA2 -0.07 0.17 0.78 -0.51 4.01 4.37 2fd6A1 GLY 16 HA3 -0.05 -0.07 0.40 -0.51 4.01 3.78 2fd6A1 GLY 17 H -0.08 0.30 -0.43 -0.55 8.43 7.67 2fd6A1 GLY 17 HA2 -0.03 0.36 0.92 -0.51 4.01 4.75 2fd6A1 GLY 17 HA3 -0.05 -0.01 0.04 -0.51 4.01 3.48 2fd6A1 THR 18 H -0.03 0.61 0.29 -0.55 8.28 8.60 2fd6A1 THR 18 HA -0.05 0.13 0.82 -0.75 4.39 4.53 2fd6A1 THR 18 HB -0.04 -0.09 0.21 -0.04 4.32 4.36 2fd6A1 THR 18 HG23 -0.05 0.03 -0.03 -0.04 1.22 1.13 2fd6A1 CYS 19 H -0.08 0.15 0.16 -0.55 8.50 8.18 2fd6A1 CYS 19 HA -0.16 0.26 0.68 -0.75 4.58 4.61 2fd6A1 CYS 19 HB2 -0.09 -0.03 0.09 -0.04 2.97 2.89 2fd6A1 CYS 19 HB3 -0.11 -0.01 0.09 -0.04 2.97 2.89 2fd6A1 VAL 20 H -0.43 0.51 0.38 -0.55 8.24 8.16 2fd6A1 VAL 20 HA -0.32 0.09 0.66 -0.75 4.13 3.79 2fd6A1 VAL 20 HB -0.35 0.08 -0.15 -0.04 2.12 1.67 2fd6A1 VAL 20 HG13 -1.44 0.00 -0.21 -0.04 0.97 -0.72 2fd6A1 VAL 20 HG23 -0.44 -0.01 -0.03 -0.04 0.95 0.43 2fd6A1 SER 21 H -0.32 0.25 0.22 -0.55 8.46 8.06 2fd6A1 SER 21 HA -0.48 0.31 0.67 -0.75 4.49 4.24 2fd6A1 SER 21 HB2 0.03 0.04 -0.05 -0.04 3.95 3.93 2fd6A1 SER 21 HB3 -0.09 0.06 -0.20 -0.04 3.93 3.66 2fd6A1 ASN 22 H 0.19 0.34 0.06 -0.55 8.53 8.56 2fd6A1 ASN 22 HA 0.16 0.16 0.88 -0.75 4.76 5.20 2fd6A1 ASN 22 HB2 0.39 0.12 -0.16 -0.04 2.88 3.19 2fd6A1 ASN 22 HB3 0.45 -0.04 0.12 -0.04 2.79 3.29 2fd6A1 ASN 22 HD21 0.31 0.02 0.01 -0.04 7.03 7.33 2fd6A1 ASN 22 HD22 0.25 0.08 -0.01 -0.04 7.74 8.02 2fd6A1 LYS 23 H 0.10 0.25 0.11 -0.55 8.42 8.32 2fd6A1 LYS 23 HA 0.02 0.10 0.34 -0.75 4.32 4.03 2fd6A1 LYS 23 HB2 -0.14 0.06 0.07 -0.04 1.87 1.82 2fd6A1 LYS 23 HB3 -0.04 0.04 0.10 -0.04 1.79 1.85 2fd6A1 LYS 23 HG2 -0.00 -0.07 0.09 -0.04 1.46 1.44 2fd6A1 LYS 23 HG3 -0.55 0.04 -0.18 -0.04 1.46 0.73 2fd6A1 LYS 23 HD2 -0.24 0.02 -0.02 -0.04 1.69 1.41 2fd6A1 LYS 23 HD3 -0.08 0.02 0.02 -0.04 1.68 1.60 2fd6A1 LYS 23 HE2 0.07 -0.01 0.01 -0.04 2.99 3.02 2fd6A1 LYS 23 HE3 -0.32 0.00 -0.02 -0.04 2.99 2.62 2fd6A1 TYR 24 H 0.31 0.04 -0.32 -0.55 8.29 7.76 2fd6A1 TYR 24 HA -0.08 0.19 0.65 -0.75 4.56 4.56 2fd6A1 TYR 24 HB2 0.12 -0.03 0.03 -0.04 3.06 3.14 2fd6A1 TYR 24 HB3 -0.39 0.05 0.05 -0.04 2.98 2.64 2fd6A1 TYR 24 HD2 -0.00 -0.01 0.03 -0.04 7.15 7.13 2fd6A1 TYR 24 HE2 0.01 0.01 -0.00 -0.04 6.85 6.83 2fd6A1 PHE 25 H 0.37 0.30 -0.27 -0.55 8.34 8.20 2fd6A1 PHE 25 HA 0.09 0.28 1.03 -0.75 4.62 5.27 2fd6A1 PHE 25 HB2 0.15 -0.01 0.18 -0.04 3.15 3.43 2fd6A1 PHE 25 HB3 0.08 0.03 0.17 -0.04 3.06 3.30 2fd6A1 PHE 25 HD2 0.11 -0.06 -0.06 -0.04 7.28 7.23 2fd6A1 PHE 25 HE2 0.02 -0.00 -0.04 -0.04 7.38 7.32 2fd6A1 PHE 25 HZ -0.01 0.01 -0.04 -0.04 7.32 7.24 2fd6A1 SER 26 H 0.06 0.27 -0.19 -0.55 8.46 8.05 2fd6A1 SER 26 HA 0.06 0.06 0.28 -0.75 4.49 4.13 2fd6A1 SER 26 HB2 0.12 0.12 -0.08 -0.04 3.95 4.06 2fd6A1 SER 26 HB3 0.07 0.02 0.16 -0.04 3.93 4.14 2fd6A1 ASN 27 H 0.16 0.09 -0.74 -0.55 8.53 7.50 2fd6A1 ASN 27 HA 0.14 -0.07 0.15 -0.75 4.76 4.23 2fd6A1 ASN 27 HB2 0.07 0.20 -0.27 -0.04 2.88 2.84 2fd6A1 ASN 27 HB3 0.07 -0.02 0.11 -0.04 2.79 2.91 2fd6A1 ASN 27 HD21 0.00 -0.01 -0.07 -0.04 7.03 6.91 2fd6A1 ASN 27 HD22 0.03 0.04 -0.21 -0.04 7.74 7.55 2fd6A1 ILE 28 H 0.21 0.40 -0.20 -0.55 8.25 8.11 2fd6A1 ILE 28 HA 0.17 0.02 0.40 -0.75 4.18 4.02 2fd6A1 ILE 28 HB 0.14 0.02 0.11 -0.04 1.89 2.12 2fd6A1 ILE 28 HG12 0.17 0.11 -0.12 -0.04 1.49 1.60 2fd6A1 ILE 28 HG13 0.05 -0.02 0.10 -0.04 1.21 1.31 2fd6A1 ILE 28 HG23 0.28 0.02 0.03 -0.04 0.93 1.21 2fd6A1 ILE 28 HD13 -0.01 -0.02 -0.00 -0.04 0.88 0.80 2fd6A1 HIS 29 H -0.02 0.10 0.26 -0.55 8.41 8.21 2fd6A1 HIS 29 HA -0.02 0.30 1.24 -0.75 4.63 5.39 2fd6A1 HIS 29 HB2 -0.15 0.03 0.17 -0.04 3.26 3.27 2fd6A1 HIS 29 HB3 -0.03 0.05 0.01 -0.04 3.20 3.18 2fd6A1 HIS 29 HD2 -0.11 0.03 -0.24 -0.04 6.97 6.60 2fd6A1 HIS 29 HE1 0.11 -0.01 0.01 -0.04 7.75 7.82 2fd6A1 TRP 30 H -0.37 0.55 0.39 -0.55 7.97 8.00 2fd6A1 TRP 30 HA -0.23 0.14 0.59 -0.75 4.62 4.37 2fd6A1 TRP 30 HB2 -0.09 -0.06 0.25 -0.04 3.23 3.28 2fd6A1 TRP 30 HB3 -0.12 0.04 -0.06 -0.04 3.23 3.04 2fd6A1 TRP 30 HD1 -0.04 0.14 -0.08 -0.04 7.22 7.20 2fd6A1 TRP 30 HE1 -0.03 -0.02 -0.13 -0.04 10.20 9.98 2fd6A1 TRP 30 HE3 -0.06 -0.10 -0.61 -0.04 7.59 6.78 2fd6A1 TRP 30 HZ2 -0.04 -0.02 -0.14 -0.04 7.44 7.21 2fd6A1 TRP 30 HZ3 -0.00 0.15 -0.12 -0.04 7.13 7.12 2fd6A1 TRP 30 HH2 -0.03 -0.07 -0.21 -0.04 7.19 6.84 2fd6A1 CYS 31 H 0.24 0.22 0.23 -0.55 8.50 8.64 2fd6A1 CYS 31 HA -0.13 0.30 1.01 -0.75 4.58 5.01 2fd6A1 CYS 31 HB2 0.02 -0.02 -0.27 -0.04 2.97 2.66 2fd6A1 CYS 31 HB3 -0.02 -0.05 -0.23 -0.04 2.97 2.62 2fd6A1 ASN 32 H -0.03 0.63 0.31 -0.55 8.53 8.90 2fd6A1 ASN 32 HA 0.08 0.08 0.77 -0.75 4.76 4.94 2fd6A1 ASN 32 HB2 -0.01 -0.07 0.25 -0.04 2.88 3.01 2fd6A1 ASN 32 HB3 0.03 0.02 0.04 -0.04 2.79 2.84 2fd6A1 ASN 32 HD21 -0.06 -0.04 -0.12 -0.04 7.03 6.77 2fd6A1 ASN 32 HD22 -0.06 0.03 -0.06 -0.04 7.74 7.60 2fd6A1 CYS 33 H 0.07 0.17 0.14 -0.55 8.50 8.33 2fd6A1 CYS 33 HA 0.04 0.38 1.02 -0.75 4.58 5.27 2fd6A1 CYS 33 HB2 0.12 0.24 0.05 -0.04 2.97 3.34 2fd6A1 CYS 33 HB3 0.15 -0.04 0.04 -0.04 2.97 3.07 2fd6A1 PRO 34 HA 0.07 0.07 0.47 -0.51 4.44 4.54 2fd6A1 PRO 34 HB2 0.14 -0.12 0.11 -0.04 2.28 2.37 2fd6A1 PRO 34 HB3 0.11 0.08 0.17 -0.04 2.02 2.33 2fd6A1 PRO 34 HG2 0.65 -0.07 0.00 -0.04 2.03 2.58 2fd6A1 PRO 34 HG3 0.35 0.01 0.11 -0.04 2.03 2.46 2fd6A1 PRO 34 HD2 0.11 0.09 0.22 -0.04 3.68 4.06 2fd6A1 PRO 34 HD3 0.06 0.45 0.33 -0.04 3.65 4.44 2fd6A1 LYS 35 H 0.04 0.11 0.18 -0.55 8.42 8.20 2fd6A1 LYS 35 HA 0.02 0.14 0.39 -0.75 4.32 4.12 2fd6A1 LYS 35 HB2 0.01 0.01 0.15 -0.04 1.87 2.01 2fd6A1 LYS 35 HB3 -0.00 -0.04 0.10 -0.04 1.79 1.81 2fd6A1 LYS 35 HG2 -0.02 0.02 -0.10 -0.04 1.46 1.32 2fd6A1 LYS 35 HG3 -0.00 0.01 0.06 -0.04 1.46 1.49 2fd6A1 LYS 35 HD2 -0.01 -0.00 0.01 -0.04 1.69 1.65 2fd6A1 LYS 35 HD3 -0.02 -0.01 -0.05 -0.04 1.68 1.56 2fd6A1 LYS 35 HE2 -0.02 0.01 -0.05 -0.04 2.99 2.89 2fd6A1 LYS 35 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.93 2fd6A1 LYS 36 H -0.01 0.01 -0.37 -0.55 8.42 7.49 2fd6A1 LYS 36 HA -0.14 0.20 0.63 -0.75 4.32 4.25 2fd6A1 LYS 36 HB2 -0.35 0.02 0.00 -0.04 1.87 1.51 2fd6A1 LYS 36 HB3 -0.31 -0.06 0.10 -0.04 1.79 1.49 2fd6A1 LYS 36 HG2 -0.06 -0.07 -0.03 -0.04 1.46 1.26 2fd6A1 LYS 36 HG3 -0.10 0.02 -0.02 -0.04 1.46 1.32 2fd6A1 LYS 36 HD2 -0.09 0.03 -0.08 -0.04 1.69 1.50 2fd6A1 LYS 36 HD3 -0.07 0.07 -0.36 -0.04 1.68 1.27 2fd6A1 LYS 36 HE2 -0.03 -0.05 -0.06 -0.04 2.99 2.81 2fd6A1 LYS 36 HE3 -0.04 0.01 -0.04 -0.04 2.99 2.88 2fd6A1 PHE 37 H 0.09 0.59 -0.39 -0.55 8.34 8.07 2fd6A1 PHE 37 HA -0.02 0.21 1.05 -0.75 4.62 5.11 2fd6A1 PHE 37 HB2 0.00 -0.03 0.06 -0.04 3.15 3.14 2fd6A1 PHE 37 HB3 0.01 0.05 -0.04 -0.04 3.06 3.04 2fd6A1 PHE 37 HD2 -0.01 0.06 -0.18 -0.04 7.28 7.11 2fd6A1 PHE 37 HE2 -0.03 -0.02 -0.06 -0.04 7.38 7.23 2fd6A1 PHE 37 HZ -0.02 -0.02 -0.02 -0.04 7.32 7.23 2fd6A1 GLY 38 H 0.13 0.48 0.19 -0.55 8.43 8.68 2fd6A1 GLY 38 HA2 0.09 0.27 0.90 -0.51 4.01 4.76 2fd6A1 GLY 38 HA3 0.07 -0.03 0.29 -0.51 4.01 3.83 2fd6A1 GLY 39 H 0.07 0.16 0.10 -0.55 8.43 8.22 2fd6A1 GLY 39 HA2 0.09 0.06 0.41 -0.51 4.01 4.07 2fd6A1 GLY 39 HA3 0.11 0.05 0.67 -0.51 4.01 4.34 2fd6A1 GLN 40 H 0.10 0.16 0.15 -0.55 8.47 8.34 2fd6A1 GLN 40 HA 0.06 0.07 0.38 -0.75 4.36 4.12 2fd6A1 GLN 40 HB2 0.06 -0.00 0.18 -0.04 2.15 2.34 2fd6A1 GLN 40 HB3 0.23 -0.02 0.09 -0.04 2.02 2.28 2fd6A1 GLN 40 HG2 -0.39 0.00 -0.09 -0.04 2.40 1.88 2fd6A1 GLN 40 HG3 -0.01 0.02 0.19 -0.04 2.39 2.54 2fd6A1 GLN 40 HE21 -0.13 -0.07 0.06 -0.04 6.97 6.79 2fd6A1 GLN 40 HE22 -0.35 0.54 0.20 -0.04 7.69 8.04 2fd6A1 HIS 41 H 0.23 -0.07 -0.42 -0.55 8.41 7.61 2fd6A1 HIS 41 HA 0.07 0.26 0.87 -0.75 4.63 5.07 2fd6A1 HIS 41 HB2 0.04 -0.07 -0.03 -0.04 3.26 3.17 2fd6A1 HIS 41 HB3 0.03 0.10 0.15 -0.04 3.20 3.44 2fd6A1 HIS 41 HD2 0.05 -0.17 -0.15 -0.04 6.97 6.65 2fd6A1 HIS 41 HE1 0.38 -0.01 -0.09 -0.04 7.75 7.99 2fd6A1 CYS 42 H 0.10 0.56 -0.29 -0.55 8.50 8.32 2fd6A1 CYS 42 HA 0.11 0.10 0.05 -0.75 4.58 4.09 2fd6A1 CYS 42 HB2 -0.08 0.34 0.16 -0.04 2.97 3.34 2fd6A1 CYS 42 HB3 -0.10 -0.09 0.04 -0.04 2.97 2.77 2fd6A1 GLU 43 H 0.11 -0.14 -0.21 -0.55 8.60 7.82 2fd6A1 GLU 43 HA 0.02 0.19 0.46 -0.75 4.29 4.21 2fd6A1 GLU 43 HB2 0.02 0.11 -0.01 -0.04 2.09 2.17 2fd6A1 GLU 43 HB3 0.06 0.00 -0.08 -0.04 1.99 1.93 2fd6A1 GLU 43 HG2 0.10 0.04 -0.25 -0.04 2.34 2.19 2fd6A1 GLU 43 HG3 0.09 0.03 -0.16 -0.04 2.34 2.26 2fd6A1 ILE 44 H 0.12 0.32 -0.02 -0.55 8.25 8.11 2fd6A1 ILE 44 HA 0.01 0.12 0.64 -0.75 4.18 4.20 2fd6A1 ILE 44 HB 0.09 -0.08 -0.10 -0.04 1.89 1.75 2fd6A1 ILE 44 HG12 0.07 0.10 -0.14 -0.04 1.49 1.48 2fd6A1 ILE 44 HG13 0.12 -0.07 -0.14 -0.04 1.21 1.08 2fd6A1 ILE 44 HG23 -0.04 -0.01 -0.23 -0.04 0.93 0.61 2fd6A1 ILE 44 HD13 0.22 -0.01 -0.12 -0.04 0.88 0.93 2fd6A1 ASP 45 H -0.09 0.14 0.04 -0.55 8.40 7.93 2fd6A1 ASP 45 HA -0.30 0.27 0.84 -0.75 4.63 4.69 2fd6A1 ASP 45 HB2 0.08 0.11 -0.01 -0.04 2.71 2.86 2fd6A1 ASP 45 HB3 -0.17 0.07 -0.09 -0.04 2.70 2.47 2fd6A1 LYS 46 H -0.18 0.30 -0.06 -0.55 8.42 7.93 2fd6A1 LYS 46 HA -0.17 0.01 0.29 -0.75 4.32 3.69 2fd6A1 LYS 46 HB2 -0.09 -0.08 -0.02 -0.04 1.87 1.64 2fd6A1 LYS 46 HB3 -0.12 0.08 -0.06 -0.04 1.79 1.66 2fd6A1 LYS 46 HG2 -0.09 0.05 0.12 -0.04 1.46 1.51 2fd6A1 LYS 46 HG3 -0.09 -0.05 0.06 -0.04 1.46 1.34 2fd6A1 LYS 46 HD2 -0.04 -0.04 -0.03 -0.04 1.69 1.54 2fd6A1 LYS 46 HD3 -0.05 0.07 -0.04 -0.04 1.68 1.62 2fd6A1 LYS 46 HE2 -0.04 0.02 0.01 -0.04 2.99 2.93 2fd6A1 LYS 46 HE3 -0.03 -0.03 0.01 -0.04 2.99 2.89 2fd6A1 SER 47 H -0.24 0.01 -0.57 -0.55 8.46 7.11 2fd6A1 SER 47 HA -0.10 0.19 0.85 -0.75 4.49 4.67 2fd6A1 SER 47 HB2 -0.18 -0.03 0.02 -0.04 3.95 3.72 2fd6A1 SER 47 HB3 -0.19 -0.04 0.09 -0.04 3.93 3.75 2fd6A1 LYS 48 H -0.13 0.02 0.07 -0.55 8.42 7.82 2fd6A1 LYS 48 HA 0.00 -0.12 0.41 -0.75 4.32 3.86 2fd6A1 LYS 48 HB2 -0.08 0.02 0.23 -0.04 1.87 1.99 2fd6A1 LYS 48 HB3 0.15 0.18 0.04 -0.04 1.79 2.11 2fd6A1 LYS 48 HG2 0.09 0.01 0.11 -0.04 1.46 1.64 2fd6A1 LYS 48 HG3 0.01 -0.11 0.11 -0.04 1.46 1.43 2fd6A1 LYS 48 HD2 -0.02 -0.02 0.14 -0.04 1.69 1.75 2fd6A1 LYS 48 HD3 0.25 0.09 0.13 -0.04 1.68 2.11 2fd6A1 LYS 48 HE2 0.12 -0.01 -0.00 -0.04 2.99 3.06 2fd6A1 LYS 48 HE3 0.07 -0.03 0.04 -0.04 2.99 3.03 2fd6A1 THR 49 H 0.04 -0.06 0.27 -0.55 8.28 7.98 2fd6A1 THR 49 HA 0.03 0.18 0.85 -0.75 4.39 4.70 2fd6A1 THR 49 HB -0.00 0.07 0.10 -0.04 4.32 4.44 2fd6A1 THR 49 HG23 0.01 -0.01 0.07 -0.04 1.22 1.25 2fd6A1 CYS 50 H 0.06 -0.07 0.18 -0.55 8.50 8.12 2fd6A1 CYS 50 HA 0.04 0.21 0.83 -0.75 4.58 4.90 2fd6A1 CYS 50 HB2 -0.05 0.09 -0.14 -0.04 2.97 2.83 2fd6A1 CYS 50 HB3 0.02 -0.04 -0.12 -0.04 2.97 2.79 2fd6A1 TYR 51 H -0.05 0.55 0.21 -0.55 8.29 8.45 2fd6A1 TYR 51 HA 0.09 0.17 0.83 -0.75 4.56 4.90 2fd6A1 TYR 51 HB2 -0.30 -0.13 0.04 -0.04 3.06 2.62 2fd6A1 TYR 51 HB3 -0.62 0.08 -0.12 -0.04 2.98 2.28 2fd6A1 TYR 51 HD2 -0.05 -0.14 -0.51 -0.04 7.15 6.41 2fd6A1 TYR 51 HE2 0.02 0.05 -0.53 -0.04 6.85 6.35 2fd6A1 GLU 52 H 0.34 0.05 0.06 -0.55 8.60 8.50 2fd6A1 GLU 52 HA 0.02 0.15 0.35 -0.75 4.29 4.06 2fd6A1 GLU 52 HB2 0.26 -0.44 0.24 -0.04 2.09 2.11 2fd6A1 GLU 52 HB3 0.13 0.08 0.20 -0.04 1.99 2.36 2fd6A1 GLU 52 HG2 0.18 0.15 -0.01 -0.04 2.34 2.63 2fd6A1 GLU 52 HG3 0.32 0.04 0.04 -0.04 2.34 2.70 2fd6A1 GLY 53 H 0.14 -0.06 0.18 -0.55 8.43 8.14 2fd6A1 GLY 53 HA2 -0.01 0.25 0.82 -0.51 4.01 4.55 2fd6A1 GLY 53 HA3 0.07 0.03 0.31 -0.51 4.01 3.91 2fd6A1 ASN 54 H 0.22 -0.18 0.17 -0.55 8.53 8.19 2fd6A1 ASN 54 HA 0.16 0.30 0.61 -0.75 4.76 5.08 2fd6A1 ASN 54 HB2 0.16 0.04 0.02 -0.04 2.88 3.06 2fd6A1 ASN 54 HB3 0.24 -0.18 0.10 -0.04 2.79 2.90 2fd6A1 ASN 54 HD21 -0.07 0.07 -0.10 -0.04 7.03 6.88 2fd6A1 ASN 54 HD22 0.21 -0.10 -0.05 -0.04 7.74 7.76 2fd6A1 GLY 55 H 0.33 -0.18 -0.00 -0.55 8.43 8.03 2fd6A1 GLY 55 HA2 0.34 -0.14 0.24 -0.51 4.01 3.94 2fd6A1 GLY 55 HA3 -0.02 0.31 0.39 -0.51 4.01 4.18 2fd6A1 HIS 56 H 0.23 -0.09 -0.38 -0.55 8.41 7.64 2fd6A1 HIS 56 HA -0.14 0.29 0.34 -0.75 4.63 4.36 2fd6A1 HIS 56 HB2 -0.08 -0.03 -0.01 -0.04 3.26 3.10 2fd6A1 HIS 56 HB3 -0.32 -0.15 0.04 -0.04 3.20 2.73 2fd6A1 HIS 56 HD2 -0.31 0.08 -0.06 -0.04 6.97 6.63 2fd6A1 HIS 56 HE1 -0.18 -0.05 -0.02 -0.04 7.75 7.45 2fd6A1 PHE 57 H 0.33 -0.11 -0.13 -0.55 8.34 7.88 2fd6A1 PHE 57 HA -0.10 0.32 0.61 -0.75 4.62 4.70 2fd6A1 PHE 57 HB2 0.02 -0.11 0.03 -0.04 3.15 3.05 2fd6A1 PHE 57 HB3 -0.05 0.07 0.14 -0.04 3.06 3.18 2fd6A1 PHE 57 HD2 -0.04 -0.04 0.01 -0.04 7.28 7.17 2fd6A1 PHE 57 HE2 -0.03 -0.00 -0.02 -0.04 7.38 7.29 2fd6A1 PHE 57 HZ -0.02 0.01 -0.02 -0.04 7.32 7.24 2fd6A1 TYR 58 H 0.23 0.25 -0.78 -0.55 8.29 7.44 2fd6A1 TYR 58 HA 0.10 -0.02 0.56 -0.75 4.56 4.45 2fd6A1 TYR 58 HB2 0.17 -0.39 0.08 -0.04 3.06 2.88 2fd6A1 TYR 58 HB3 0.05 0.30 0.10 -0.04 2.98 3.39 2fd6A1 TYR 58 HD2 0.05 -0.02 -0.07 -0.04 7.15 7.07 2fd6A1 TYR 58 HE2 0.03 0.01 -0.31 -0.04 6.85 6.54 2fd6A1 ARG 59 H -0.40 0.10 0.28 -0.55 8.46 7.89 2fd6A1 ARG 59 HA -0.35 0.26 0.82 -0.75 4.34 4.31 2fd6A1 ARG 59 HB2 -0.10 -0.10 0.11 -0.04 1.90 1.77 2fd6A1 ARG 59 HB3 -0.12 -0.12 0.22 -0.04 1.80 1.75 2fd6A1 ARG 59 HG2 -0.05 0.06 -0.31 -0.04 1.67 1.33 2fd6A1 ARG 59 HG3 -0.00 0.02 -0.01 -0.04 1.67 1.64 2fd6A1 ARG 59 HD2 -0.05 -0.03 -0.01 -0.04 3.22 3.09 2fd6A1 ARG 59 HD3 -0.12 -0.01 0.09 -0.04 3.22 3.14 2fd6A1 GLY 60 H -0.31 0.06 0.14 -0.55 8.43 7.78 2fd6A1 GLY 60 HA2 -0.33 -0.06 0.27 -0.51 4.01 3.37 2fd6A1 GLY 60 HA3 -0.35 0.40 1.00 -0.51 4.01 4.55 2fd6A1 LYS 61 H -0.34 0.18 0.10 -0.55 8.42 7.81 2fd6A1 LYS 61 HA -0.84 0.03 0.58 -0.75 4.32 3.33 2fd6A1 LYS 61 HB2 -0.68 -0.02 0.08 -0.04 1.87 1.21 2fd6A1 LYS 61 HB3 -0.22 0.11 0.07 -0.04 1.79 1.71 2fd6A1 LYS 61 HG2 0.01 -0.10 0.07 -0.04 1.46 1.41 2fd6A1 LYS 61 HG3 0.10 -0.06 0.11 -0.04 1.46 1.57 2fd6A1 LYS 61 HD2 -0.03 0.03 0.02 -0.04 1.69 1.66 2fd6A1 LYS 61 HD3 -0.02 0.08 0.01 -0.04 1.68 1.70 2fd6A1 LYS 61 HE2 0.09 -0.05 0.04 -0.04 2.99 3.03 2fd6A1 LYS 61 HE3 0.24 -0.03 0.03 -0.04 2.99 3.19 2fd6A1 ALA 62 H 0.17 -0.01 0.16 -0.55 8.40 8.17 2fd6A1 ALA 62 HA 0.07 0.04 0.36 -0.75 4.34 4.06 2fd6A1 ALA 62 HB3 0.14 0.07 0.19 -0.04 1.41 1.77 2fd6A1 SER 63 H 0.15 0.07 0.19 -0.55 8.46 8.32 2fd6A1 SER 63 HA 0.14 0.36 0.49 -0.75 4.49 4.73 2fd6A1 SER 63 HB2 0.08 0.02 0.04 -0.04 3.95 4.05 2fd6A1 SER 63 HB3 0.09 0.04 0.18 -0.04 3.93 4.19 2fd6A1 THR 64 H 0.06 -0.09 -0.64 -0.55 8.28 7.06 2fd6A1 THR 64 HA 0.04 0.36 0.84 -0.75 4.39 4.88 2fd6A1 THR 64 HB 0.03 -0.03 -0.06 -0.04 4.32 4.22 2fd6A1 THR 64 HG23 0.02 -0.04 -0.06 -0.04 1.22 1.10 2fd6A1 ASP 65 H 0.03 -0.28 0.28 -0.55 8.40 7.89 2fd6A1 ASP 65 HA 0.05 0.27 0.74 -0.75 4.63 4.93 2fd6A1 ASP 65 HB2 0.04 0.14 -0.07 -0.04 2.71 2.78 2fd6A1 ASP 65 HB3 0.03 -0.12 0.01 -0.04 2.70 2.58 2fd6A1 THR 66 H 0.04 0.49 0.05 -0.55 8.28 8.31 2fd6A1 THR 66 HA 0.04 0.11 0.20 -0.75 4.39 3.99 2fd6A1 THR 66 HB 0.03 -0.09 0.02 -0.04 4.32 4.24 2fd6A1 THR 66 HG23 0.03 0.00 -0.11 -0.04 1.22 1.10 2fd6A1 MET 67 H 0.03 0.05 -0.46 -0.55 8.47 7.54 2fd6A1 MET 67 HA 0.02 0.23 0.92 -0.75 4.52 4.94 2fd6A1 MET 67 HB2 0.02 0.03 0.14 -0.04 2.15 2.29 2fd6A1 MET 67 HB3 0.02 0.01 -0.02 -0.04 2.03 2.00 2fd6A1 MET 67 HG2 0.02 -0.09 -0.06 -0.04 2.63 2.46 2fd6A1 MET 67 HG3 0.02 0.04 -0.06 -0.04 2.56 2.51 2fd6A1 MET 67 HE3 0.01 0.00 -0.00 -0.04 2.10 2.07 2fd6A1 GLY 68 H 0.02 0.44 -0.31 -0.55 8.43 8.04 2fd6A1 GLY 68 HA2 0.02 -0.04 0.33 -0.51 4.01 3.81 2fd6A1 GLY 68 HA3 0.02 0.01 0.31 -0.51 4.01 3.84 2fd6A1 ARG 69 H 0.02 -0.25 0.13 -0.55 8.46 7.81 2fd6A1 ARG 69 HA 0.02 0.23 0.78 -0.75 4.34 4.60 2fd6A1 ARG 69 HB2 0.02 -0.02 -0.41 -0.04 1.90 1.45 2fd6A1 ARG 69 HB3 0.02 -0.05 -0.09 -0.04 1.80 1.65 2fd6A1 ARG 69 HG2 0.01 0.05 -0.03 -0.04 1.67 1.66 2fd6A1 ARG 69 HG3 0.01 0.05 0.11 -0.04 1.67 1.81 2fd6A1 ARG 69 HD2 0.01 0.02 -0.03 -0.04 3.22 3.18 2fd6A1 ARG 69 HD3 0.01 0.05 -0.05 -0.04 3.22 3.19 2fd6A1 PRO 70 HA 0.02 0.21 0.65 -0.51 4.44 4.82 2fd6A1 PRO 70 HB2 0.00 0.10 0.06 -0.04 2.28 2.40 2fd6A1 PRO 70 HB3 0.01 -0.05 0.11 -0.04 2.02 2.05 2fd6A1 PRO 70 HG2 0.00 0.01 0.17 -0.04 2.03 2.17 2fd6A1 PRO 70 HG3 0.01 0.01 0.10 -0.04 2.03 2.10 2fd6A1 PRO 70 HD2 0.01 0.12 0.25 -0.04 3.68 4.02 2fd6A1 PRO 70 HD3 0.01 0.11 0.12 -0.04 3.65 3.85 2fd6A1 CYS 71 H 0.02 0.69 0.46 -0.55 8.50 9.12 2fd6A1 CYS 71 HA -0.03 0.08 0.44 -0.75 4.58 4.32 2fd6A1 CYS 71 HB2 -0.00 -0.02 0.18 -0.04 2.97 3.09 2fd6A1 CYS 71 HB3 -0.15 -0.05 0.06 -0.04 2.97 2.79 2fd6A1 LEU 72 H -0.15 0.58 0.32 -0.55 8.37 8.58 2fd6A1 LEU 72 HA -0.09 0.13 0.72 -0.75 4.35 4.37 2fd6A1 LEU 72 HB2 -0.13 -0.02 0.04 -0.04 1.64 1.49 2fd6A1 LEU 72 HB3 -0.11 -0.07 0.01 -0.04 1.64 1.43 2fd6A1 LEU 72 HG -0.04 0.03 -0.09 -0.04 1.64 1.51 2fd6A1 LEU 72 HD13 -0.04 -0.04 -0.26 -0.04 0.93 0.55 2fd6A1 LEU 72 HD23 -0.05 -0.00 -0.02 -0.04 0.89 0.78 2fd6A1 PRO 73 HA -0.13 0.20 0.30 -0.51 4.44 4.30 2fd6A1 PRO 73 HB2 -0.05 -0.14 0.07 -0.04 2.28 2.12 2fd6A1 PRO 73 HB3 -0.04 0.05 -0.03 -0.04 2.02 1.96 2fd6A1 PRO 73 HG2 -0.04 0.04 0.05 -0.04 2.03 2.05 2fd6A1 PRO 73 HG3 -0.04 0.09 -0.00 -0.04 2.03 2.04 2fd6A1 PRO 73 HD2 -0.07 -0.02 0.22 -0.04 3.68 3.77 2fd6A1 PRO 73 HD3 -0.06 0.26 0.25 -0.04 3.65 4.06 2fd6A1 TRP 74 H -0.03 0.66 0.46 -0.55 7.97 8.51 2fd6A1 TRP 74 HA 0.04 0.09 0.39 -0.75 4.62 4.39 2fd6A1 TRP 74 HB2 -0.23 0.25 0.18 -0.04 3.23 3.39 2fd6A1 TRP 74 HB3 -0.05 -0.13 0.06 -0.04 3.23 3.07 2fd6A1 TRP 74 HD1 -0.41 0.19 0.15 -0.04 7.22 7.12 2fd6A1 TRP 74 HE1 0.06 0.38 -0.06 -0.04 10.20 10.54 2fd6A1 TRP 74 HE3 0.15 0.03 -0.14 -0.04 7.59 7.59 2fd6A1 TRP 74 HZ2 -0.34 0.11 0.12 -0.04 7.44 7.29 2fd6A1 TRP 74 HZ3 -0.02 -0.04 -0.06 -0.04 7.13 6.98 2fd6A1 TRP 74 HH2 -1.40 0.01 -0.06 -0.04 7.19 5.70 2fd6A1 ASN 75 H 0.02 -0.04 -0.93 -0.55 8.53 7.03 2fd6A1 ASN 75 HA -0.07 0.16 0.84 -0.75 4.76 4.94 2fd6A1 ASN 75 HB2 -0.01 0.04 0.05 -0.04 2.88 2.93 2fd6A1 ASN 75 HB3 0.04 -0.02 -0.24 -0.04 2.79 2.53 2fd6A1 ASN 75 HD21 0.02 0.01 -0.08 -0.04 7.03 6.94 2fd6A1 ASN 75 HD22 0.05 0.03 -0.05 -0.04 7.74 7.74 2fd6A1 SER 76 H -0.05 0.76 0.00 -0.55 8.46 8.63 2fd6A1 SER 76 HA -0.04 0.08 0.50 -0.75 4.49 4.28 2fd6A1 SER 76 HB2 -0.06 -0.05 0.12 -0.04 3.95 3.92 2fd6A1 SER 76 HB3 -0.06 0.05 0.19 -0.04 3.93 4.06 2fd6A1 ALA 77 H -0.05 0.16 0.16 -0.55 8.40 8.13 2fd6A1 ALA 77 HA -0.07 0.12 0.29 -0.75 4.34 3.93 2fd6A1 ALA 77 HB3 -0.04 0.02 0.08 -0.04 1.41 1.43 2fd6A1 THR 78 H -0.07 -0.01 -0.37 -0.55 8.28 7.28 2fd6A1 THR 78 HA -0.09 0.13 0.34 -0.75 4.39 4.02 2fd6A1 THR 78 HB -0.09 -0.10 0.02 -0.04 4.32 4.11 2fd6A1 THR 78 HG23 -0.12 0.02 -0.23 -0.04 1.22 0.86 2fd6A1 VAL 79 H -0.12 0.07 -0.13 -0.55 8.24 7.52 2fd6A1 VAL 79 HA -0.29 0.04 0.36 -0.75 4.13 3.49 2fd6A1 VAL 79 HB -0.05 0.06 -0.04 -0.04 2.12 2.05 2fd6A1 VAL 79 HG13 0.16 -0.03 0.06 -0.04 0.97 1.12 2fd6A1 VAL 79 HG23 -0.20 -0.02 -0.11 -0.04 0.95 0.58 2fd6A1 LEU 80 H -0.12 0.45 -0.61 -0.55 8.37 7.54 2fd6A1 LEU 80 HA -0.30 -0.03 0.33 -0.75 4.35 3.59 2fd6A1 LEU 80 HB2 -0.16 0.18 -0.06 -0.04 1.64 1.56 2fd6A1 LEU 80 HB3 -0.25 -0.04 -0.01 -0.04 1.64 1.30 2fd6A1 LEU 80 HG -0.18 0.08 -0.40 -0.04 1.64 1.09 2fd6A1 LEU 80 HD13 -0.20 -0.02 -0.11 -0.04 0.93 0.56 2fd6A1 LEU 80 HD23 -0.43 -0.02 -0.01 -0.04 0.89 0.39 2fd6A1 GLN 81 H -0.16 0.43 -0.58 -0.55 8.47 7.62 2fd6A1 GLN 81 HA -0.15 0.15 0.83 -0.75 4.36 4.43 2fd6A1 GLN 81 HB2 -0.11 0.12 0.10 -0.04 2.15 2.22 2fd6A1 GLN 81 HB3 -0.09 -0.08 0.14 -0.04 2.02 1.95 2fd6A1 GLN 81 HG2 -0.10 0.16 -0.06 -0.04 2.40 2.35 2fd6A1 GLN 81 HG3 -0.07 -0.09 0.00 -0.04 2.39 2.19 2fd6A1 GLN 81 HE21 -0.06 -0.04 -0.06 -0.04 6.97 6.77 2fd6A1 GLN 81 HE22 -0.08 -0.01 -0.10 -0.04 7.69 7.46 2fd6A1 GLN 82 H -0.13 0.35 -0.34 -0.55 8.47 7.79 2fd6A1 GLN 82 HA -0.09 0.11 0.64 -0.75 4.36 4.26 2fd6A1 GLN 82 HB2 -0.27 0.22 0.03 -0.04 2.15 2.09 2fd6A1 GLN 82 HB3 -0.27 -0.21 0.14 -0.04 2.02 1.64 2fd6A1 GLN 82 HG2 -0.33 0.10 -0.07 -0.04 2.40 2.06 2fd6A1 GLN 82 HG3 -0.98 -0.08 -0.06 -0.04 2.39 1.23 2fd6A1 GLN 82 HE21 -0.11 0.01 -0.02 -0.04 6.97 6.80 2fd6A1 GLN 82 HE22 -0.19 -0.03 -0.11 -0.04 7.69 7.33 2fd6A1 THR 83 H 0.09 0.06 0.10 -0.55 8.28 7.97 2fd6A1 THR 83 HA -0.02 0.11 0.38 -0.75 4.39 4.11 2fd6A1 THR 83 HB -0.15 -0.08 0.12 -0.04 4.32 4.17 2fd6A1 THR 83 HG23 -0.60 -0.00 -0.10 -0.04 1.22 0.47 2fd6A1 TYR 84 H 0.50 0.04 -0.02 -0.55 8.29 8.26 2fd6A1 TYR 84 HA 0.18 0.14 0.88 -0.75 4.56 5.00 2fd6A1 TYR 84 HB2 0.70 -0.04 0.09 -0.04 3.06 3.78 2fd6A1 TYR 84 HB3 0.20 0.05 -0.04 -0.04 2.98 3.15 2fd6A1 TYR 84 HD2 0.39 0.02 -0.04 -0.04 7.15 7.47 2fd6A1 TYR 84 HE2 0.16 0.01 -0.09 -0.04 6.85 6.89 2fd6A1 HIS 85 H -0.06 0.21 0.17 -0.55 8.41 8.18 2fd6A1 HIS 85 HA 0.45 0.15 0.64 -0.75 4.63 5.11 2fd6A1 HIS 85 HB2 0.04 -0.04 0.02 -0.04 3.26 3.24 2fd6A1 HIS 85 HB3 0.11 0.47 -0.26 -0.04 3.20 3.48 2fd6A1 HIS 85 HD2 0.09 0.16 -0.50 -0.04 6.97 6.67 2fd6A1 HIS 85 HE1 0.09 0.00 -0.21 -0.04 7.75 7.59 2fd6A1 ALA 86 H 0.22 0.90 0.16 -0.55 8.40 9.13 2fd6A1 ALA 86 HA 0.01 0.18 0.12 -0.75 4.34 3.90 2fd6A1 ALA 86 HB3 0.09 -0.02 -0.26 -0.04 1.41 1.18 2fd6A1 HIS 87 H 0.38 0.10 -0.26 -0.55 8.41 8.08 2fd6A1 HIS 87 HA 0.06 0.20 0.63 -0.75 4.63 4.76 2fd6A1 HIS 87 HB2 0.36 0.05 0.01 -0.04 3.26 3.64 2fd6A1 HIS 87 HB3 0.13 0.00 0.12 -0.04 3.20 3.41 2fd6A1 HIS 87 HD2 0.07 -0.02 -0.42 -0.04 6.97 6.56 2fd6A1 HIS 87 HE1 0.03 0.00 -0.02 -0.04 7.75 7.71 2fd6A1 ARG 88 H -0.23 0.32 -0.30 -0.55 8.46 7.69 2fd6A1 ARG 88 HA 0.00 0.14 0.57 -0.75 4.34 4.29 2fd6A1 ARG 88 HB2 -0.06 -0.11 0.09 -0.04 1.90 1.78 2fd6A1 ARG 88 HB3 -0.32 0.13 0.11 -0.04 1.80 1.68 2fd6A1 ARG 88 HG2 -0.33 0.27 0.19 -0.04 1.67 1.76 2fd6A1 ARG 88 HG3 -0.11 -0.14 0.06 -0.04 1.67 1.44 2fd6A1 ARG 88 HD2 0.09 0.02 -0.01 -0.04 3.22 3.27 2fd6A1 ARG 88 HD3 0.03 -0.11 -0.08 -0.04 3.22 3.02 2fd6A1 SER 89 H 0.01 0.17 0.20 -0.55 8.46 8.30 2fd6A1 SER 89 HA 0.00 0.12 0.36 -0.75 4.49 4.22 2fd6A1 SER 89 HB2 0.01 0.03 0.12 -0.04 3.95 4.07 2fd6A1 SER 89 HB3 0.02 0.03 0.18 -0.04 3.93 4.12 2fd6A1 ASP 90 H -0.02 0.04 -0.46 -0.55 8.40 7.42 2fd6A1 ASP 90 HA -0.03 0.22 0.89 -0.75 4.63 4.96 2fd6A1 ASP 90 HB2 -0.02 -0.01 0.13 -0.04 2.71 2.76 2fd6A1 ASP 90 HB3 -0.00 0.05 -0.00 -0.04 2.70 2.70 2fd6A1 ALA 91 H -0.05 0.80 -0.16 -0.55 8.40 8.44 2fd6A1 ALA 91 HA -0.12 -0.05 0.37 -0.75 4.34 3.78 2fd6A1 ALA 91 HB3 -0.06 0.08 0.16 -0.04 1.41 1.55 2fd6A1 LEU 92 H -0.08 0.14 -0.38 -0.55 8.37 7.51 2fd6A1 LEU 92 HA -0.10 0.07 0.46 -0.75 4.35 4.03 2fd6A1 LEU 92 HB2 -0.16 -0.01 0.03 -0.04 1.64 1.46 2fd6A1 LEU 92 HB3 -0.11 0.02 0.02 -0.04 1.64 1.53 2fd6A1 LEU 92 HG -0.10 0.05 -0.22 -0.04 1.64 1.33 2fd6A1 LEU 92 HD13 -0.15 -0.02 -0.01 -0.04 0.93 0.72 2fd6A1 LEU 92 HD23 -0.28 0.05 -0.02 -0.04 0.89 0.60 2fd6A1 GLN 93 H -0.08 0.21 -0.10 -0.55 8.47 7.95 2fd6A1 GLN 93 HA -0.07 0.11 0.50 -0.75 4.36 4.15 2fd6A1 GLN 93 HB2 -0.06 0.06 0.13 -0.04 2.15 2.24 2fd6A1 GLN 93 HB3 -0.06 -0.00 0.03 -0.04 2.02 1.95 2fd6A1 GLN 93 HG2 -0.02 -0.01 0.03 -0.04 2.40 2.35 2fd6A1 GLN 93 HG3 -0.04 0.03 0.00 -0.04 2.39 2.34 2fd6A1 GLN 93 HE21 -0.05 0.07 0.06 -0.04 6.97 7.01 2fd6A1 GLN 93 HE22 -0.06 -0.04 -0.08 -0.04 7.69 7.47 2fd6A1 LEU 94 H -0.13 0.31 -0.21 -0.55 8.37 7.80 2fd6A1 LEU 94 HA -0.21 0.18 0.58 -0.75 4.35 4.14 2fd6A1 LEU 94 HB2 -0.21 -0.01 -0.01 -0.04 1.64 1.37 2fd6A1 LEU 94 HB3 -0.33 -0.03 -0.00 -0.04 1.64 1.24 2fd6A1 LEU 94 HG -0.15 0.07 0.00 -0.04 1.64 1.52 2fd6A1 LEU 94 HD13 -0.07 0.02 -0.14 -0.04 0.93 0.70 2fd6A1 LEU 94 HD23 -0.13 -0.03 -0.08 -0.04 0.89 0.61 2fd6A1 GLY 95 H -0.15 0.18 -0.41 -0.55 8.43 7.51 2fd6A1 GLY 95 HA2 -0.08 -0.02 0.19 -0.51 4.01 3.59 2fd6A1 GLY 95 HA3 -0.15 0.16 0.46 -0.51 4.01 3.97 2fd6A1 LEU 96 H -0.26 0.51 0.01 -0.55 8.37 8.08 2fd6A1 LEU 96 HA -0.88 0.12 0.70 -0.75 4.35 3.54 2fd6A1 LEU 96 HB2 -0.25 -0.01 0.07 -0.04 1.64 1.41 2fd6A1 LEU 96 HB3 -0.45 -0.07 -0.22 -0.04 1.64 0.86 2fd6A1 LEU 96 HG -0.42 -0.06 -0.22 -0.04 1.64 0.90 2fd6A1 LEU 96 HD13 -0.17 -0.03 -0.11 -0.04 0.93 0.58 2fd6A1 LEU 96 HD23 -1.45 0.03 -0.27 -0.04 0.89 -0.84 2fd6A1 GLY 97 H -0.70 0.23 0.07 -0.55 8.43 7.48 2fd6A1 GLY 97 HA2 -0.06 0.22 0.64 -0.51 4.01 4.31 2fd6A1 GLY 97 HA3 -0.06 -0.00 0.19 -0.51 4.01 3.63 2fd6A1 LYS 98 H 0.01 0.17 0.05 -0.55 8.42 8.10 2fd6A1 LYS 98 HA -0.01 0.03 0.48 -0.75 4.32 4.07 2fd6A1 LYS 98 HB2 0.05 -0.01 0.21 -0.04 1.87 2.08 2fd6A1 LYS 98 HB3 0.03 0.03 0.12 -0.04 1.79 1.93 2fd6A1 LYS 98 HG2 0.07 0.02 -0.03 -0.04 1.46 1.48 2fd6A1 LYS 98 HG3 0.06 -0.01 0.04 -0.04 1.46 1.51 2fd6A1 LYS 98 HD2 0.05 0.01 0.02 -0.04 1.69 1.72 2fd6A1 LYS 98 HD3 0.08 0.04 -0.00 -0.04 1.68 1.76 2fd6A1 LYS 98 HE2 0.05 0.01 0.03 -0.04 2.99 3.05 2fd6A1 LYS 98 HE3 0.05 -0.04 0.06 -0.04 2.99 3.02 2fd6A1 HIS 99 H -0.18 0.69 0.40 -0.55 8.41 8.77 2fd6A1 HIS 99 HA -0.19 0.10 0.46 -0.75 4.63 4.25 2fd6A1 HIS 99 HB2 -1.32 -0.07 0.08 -0.04 3.26 1.92 2fd6A1 HIS 99 HB3 -0.29 0.13 -0.23 -0.04 3.20 2.76 2fd6A1 HIS 99 HD2 -0.02 -0.06 -0.33 -0.04 6.97 6.51 2fd6A1 HIS 99 HE1 -0.14 0.36 0.04 -0.04 7.75 7.96 2fd6A1 ASN 100 H -0.25 0.15 0.04 -0.55 8.53 7.92 2fd6A1 ASN 100 HA -0.04 0.24 0.88 -0.75 4.76 5.09 2fd6A1 ASN 100 HB2 -0.08 0.10 -0.31 -0.04 2.88 2.56 2fd6A1 ASN 100 HB3 -0.07 -0.09 -0.38 -0.04 2.79 2.21 2fd6A1 ASN 100 HD21 0.06 -0.08 0.06 -0.04 7.03 7.03 2fd6A1 ASN 100 HD22 0.01 0.36 0.02 -0.04 7.74 8.08 2fd6A1 TYR 101 H 0.72 0.07 -0.16 -0.55 8.29 8.36 2fd6A1 TYR 101 HA 0.17 -0.10 0.50 -0.75 4.56 4.37 2fd6A1 TYR 101 HB2 -0.15 0.05 -0.00 -0.04 3.06 2.92 2fd6A1 TYR 101 HB3 -0.00 0.62 0.15 -0.04 2.98 3.71 2fd6A1 TYR 101 HD2 -0.36 0.01 -0.14 -0.04 7.15 6.61 2fd6A1 TYR 101 HE2 -0.07 0.00 -0.06 -0.04 6.85 6.69 2fd6A1 CYS 102 H 0.30 0.01 -0.02 -0.55 8.50 8.25 2fd6A1 CYS 102 HA 0.23 0.14 0.44 -0.75 4.58 4.63 2fd6A1 CYS 102 HB2 0.21 -0.06 0.01 -0.04 2.97 3.09 2fd6A1 CYS 102 HB3 0.05 0.00 -0.16 -0.04 2.97 2.83 2fd6A1 ARG 103 H -0.04 0.48 0.41 -0.55 8.46 8.76 2fd6A1 ARG 103 HA -0.05 0.28 0.81 -0.75 4.34 4.63 2fd6A1 ARG 103 HB2 -0.79 -0.16 0.01 -0.04 1.90 0.92 2fd6A1 ARG 103 HB3 -0.47 0.05 0.10 -0.04 1.80 1.44 2fd6A1 ARG 103 HG2 0.01 0.13 -0.57 -0.04 1.67 1.20 2fd6A1 ARG 103 HG3 -0.59 -0.05 -0.15 -0.04 1.67 0.84 2fd6A1 ARG 103 HD2 -0.21 0.12 0.12 -0.04 3.22 3.21 2fd6A1 ARG 103 HD3 -0.06 0.25 0.16 -0.04 3.22 3.53 2fd6A1 ASN 104 H -0.20 0.36 0.09 -0.55 8.53 8.23 2fd6A1 ASN 104 HA -0.37 0.08 0.86 -0.75 4.76 4.57 2fd6A1 ASN 104 HB2 -0.05 -0.06 -0.25 -0.04 2.88 2.47 2fd6A1 ASN 104 HB3 -0.00 -0.06 -0.22 -0.04 2.79 2.46 2fd6A1 ASN 104 HD21 0.01 -0.35 0.17 -0.04 7.03 6.82 2fd6A1 ASN 104 HD22 0.00 -0.23 -0.21 -0.04 7.74 7.27 2fd6A1 PRO 105 HA -0.19 0.10 0.40 -0.51 4.44 4.24 2fd6A1 PRO 105 HB2 -1.11 -0.02 -0.07 -0.04 2.28 1.04 2fd6A1 PRO 105 HB3 -0.54 0.04 0.04 -0.04 2.02 1.53 2fd6A1 PRO 105 HG2 -0.46 -0.11 0.03 -0.04 2.03 1.45 2fd6A1 PRO 105 HG3 -0.62 0.02 -0.03 -0.04 2.03 1.35 2fd6A1 PRO 105 HD2 -0.86 0.20 -0.20 -0.04 3.68 2.78 2fd6A1 PRO 105 HD3 -0.70 0.16 -0.12 -0.04 3.65 2.95 2fd6A1 ASP 106 H -0.02 0.09 -0.18 -0.55 8.40 7.74 2fd6A1 ASP 106 HA -0.03 0.08 0.61 -0.75 4.63 4.53 2fd6A1 ASP 106 HB2 0.11 0.03 -0.09 -0.04 2.71 2.72 2fd6A1 ASP 106 HB3 0.33 -0.01 -0.00 -0.04 2.70 2.98 2fd6A1 ASN 107 H -0.12 0.10 0.06 -0.55 8.53 8.03 2fd6A1 ASN 107 HA -0.23 0.16 0.39 -0.75 4.76 4.33 2fd6A1 ASN 107 HB2 -0.08 -0.04 0.18 -0.04 2.88 2.91 2fd6A1 ASN 107 HB3 -0.08 -0.03 0.02 -0.04 2.79 2.66 2fd6A1 ASN 107 HD21 -0.09 0.02 0.02 -0.04 7.03 6.94 2fd6A1 ASN 107 HD22 -0.07 -0.04 0.06 -0.04 7.74 7.65 2fd6A1 ARG 108 H 0.02 0.48 0.28 -0.55 8.46 8.70 2fd6A1 ARG 108 HA 0.00 0.08 0.81 -0.75 4.34 4.47 2fd6A1 ARG 108 HB2 0.16 0.18 0.15 -0.04 1.90 2.35 2fd6A1 ARG 108 HB3 -0.00 -0.03 0.05 -0.04 1.80 1.78 2fd6A1 ARG 108 HG2 -0.05 0.00 -0.20 -0.04 1.67 1.38 2fd6A1 ARG 108 HG3 0.06 0.07 -0.36 -0.04 1.67 1.40 2fd6A1 ARG 108 HD2 -0.62 0.02 -0.04 -0.04 3.22 2.54 2fd6A1 ARG 108 HD3 -0.28 0.00 -0.05 -0.04 3.22 2.85 2fd6A1 ARG 109 H 0.02 0.13 0.09 -0.55 8.46 8.15 2fd6A1 ARG 109 HA 0.06 -0.03 0.32 -0.75 4.34 3.94 2fd6A1 ARG 109 HB2 0.03 -0.03 0.09 -0.04 1.90 1.95 2fd6A1 ARG 109 HB3 0.06 0.05 0.19 -0.04 1.80 2.06 2fd6A1 ARG 109 HG2 0.04 -0.01 0.05 -0.04 1.67 1.71 2fd6A1 ARG 109 HG3 0.05 -0.02 0.06 -0.04 1.67 1.72 2fd6A1 ARG 109 HD2 0.02 0.00 0.08 -0.04 3.22 3.28 2fd6A1 ARG 109 HD3 0.02 -0.00 0.02 -0.04 3.22 3.22 2fd6A1 ARG 110 H 0.04 0.21 -1.20 -0.55 8.46 6.95 2fd6A1 ARG 110 HA -0.22 0.15 0.62 -0.75 4.34 4.13 2fd6A1 ARG 110 HB2 0.00 -0.18 -0.33 -0.04 1.90 1.35 2fd6A1 ARG 110 HB3 -0.01 -0.02 -0.12 -0.04 1.80 1.60 2fd6A1 ARG 110 HG2 0.02 0.15 0.06 -0.04 1.67 1.85 2fd6A1 ARG 110 HG3 0.01 -0.11 -0.06 -0.04 1.67 1.48 2fd6A1 ARG 110 HD2 -0.10 -0.02 -0.02 -0.04 3.22 3.04 2fd6A1 ARG 110 HD3 -0.48 0.06 0.05 -0.04 3.22 2.81 2fd6A1 PRO 111 HA -0.05 0.07 0.34 -0.51 4.44 4.29 2fd6A1 PRO 111 HB2 -0.17 0.06 -0.20 -0.04 2.28 1.93 2fd6A1 PRO 111 HB3 -0.17 0.07 -0.03 -0.04 2.02 1.84 2fd6A1 PRO 111 HG2 -0.47 0.02 0.00 -0.04 2.03 1.54 2fd6A1 PRO 111 HG3 -0.86 -0.04 -0.07 -0.04 2.03 1.02 2fd6A1 PRO 111 HD2 -1.07 0.11 0.09 -0.04 3.68 2.77 2fd6A1 PRO 111 HD3 -0.78 0.05 -0.10 -0.04 3.65 2.78 2fd6A1 TRP 112 H -0.34 0.54 0.23 -0.55 7.97 7.86 2fd6A1 TRP 112 HA -0.02 0.11 0.88 -0.75 4.62 4.84 2fd6A1 TRP 112 HB2 -0.04 -0.09 0.16 -0.04 3.23 3.22 2fd6A1 TRP 112 HB3 -0.04 -0.02 -0.16 -0.04 3.23 2.98 2fd6A1 TRP 112 HD1 -0.05 0.23 0.12 -0.04 7.22 7.48 2fd6A1 TRP 112 HE1 -0.08 -0.01 0.04 -0.04 10.20 10.12 2fd6A1 TRP 112 HE3 -0.22 -0.02 -0.11 -0.04 7.59 7.20 2fd6A1 TRP 112 HZ2 -0.00 -0.11 -0.02 -0.04 7.44 7.26 2fd6A1 TRP 112 HZ3 -1.56 -0.06 -0.16 -0.04 7.13 5.31 2fd6A1 TRP 112 HH2 0.16 -0.06 -0.02 -0.04 7.19 7.22 2fd6A1 CYS 113 H 0.63 0.37 0.28 -0.55 8.50 9.23 2fd6A1 CYS 113 HA -0.31 0.03 0.42 -0.75 4.58 3.96 2fd6A1 CYS 113 HB2 -0.22 -0.02 0.07 -0.04 2.97 2.76 2fd6A1 CYS 113 HB3 0.07 0.20 -0.16 -0.04 2.97 3.03 2fd6A1 TYR 114 H -0.45 0.18 0.14 -0.55 8.29 7.61 2fd6A1 TYR 114 HA 0.12 0.13 0.57 -0.75 4.56 4.62 2fd6A1 TYR 114 HB2 -0.27 -0.01 0.11 -0.04 3.06 2.84 2fd6A1 TYR 114 HB3 -0.06 -0.00 -0.15 -0.04 2.98 2.73 2fd6A1 TYR 114 HD2 -0.11 0.01 -0.13 -0.04 7.15 6.88 2fd6A1 TYR 114 HE2 0.33 0.19 0.05 -0.04 6.85 7.38 2fd6A1 VAL 115 H 0.13 0.63 0.29 -0.55 8.24 8.74 2fd6A1 VAL 115 HA 0.02 0.22 0.95 -0.75 4.13 4.56 2fd6A1 VAL 115 HB 0.04 -0.00 0.04 -0.04 2.12 2.16 2fd6A1 VAL 115 HG13 0.02 0.08 -0.18 -0.04 0.97 0.84 2fd6A1 VAL 115 HG23 0.05 0.02 -0.26 -0.04 0.95 0.71 2fd6A1 GLN 116 H 0.00 0.25 0.09 -0.55 8.47 8.26 2fd6A1 GLN 116 HA -0.00 0.03 0.48 -0.75 4.36 4.12 2fd6A1 GLN 116 HB2 -0.02 -0.05 -0.01 -0.04 2.15 2.03 2fd6A1 GLN 116 HB3 -0.01 0.03 0.08 -0.04 2.02 2.07 2fd6A1 GLN 116 HG2 -0.02 -0.02 -0.14 -0.04 2.40 2.19 2fd6A1 GLN 116 HG3 -0.01 -0.02 -0.43 -0.04 2.39 1.89 2fd6A1 GLN 116 HE21 -0.04 0.04 -0.25 -0.04 6.97 6.69 2fd6A1 GLN 116 HE22 -0.04 -0.08 -0.15 -0.04 7.69 7.39 2fd6A1 VAL 117 H -0.00 0.57 0.05 -0.55 8.24 8.31 2fd6A1 VAL 117 HA 0.00 0.13 0.81 -0.75 4.13 4.32 2fd6A1 VAL 117 HB 0.00 -0.04 0.04 -0.04 2.12 2.08 2fd6A1 VAL 117 HG13 0.01 0.01 -0.26 -0.04 0.97 0.69 2fd6A1 VAL 117 HG23 0.01 -0.01 0.15 -0.04 0.95 1.05 2fd6A1 GLY 118 H -0.00 0.18 -0.02 -0.55 8.43 8.05 2fd6A1 GLY 118 HA2 -0.01 0.03 0.34 -0.51 4.01 3.87 2fd6A1 GLY 118 HA3 -0.01 0.02 0.47 -0.51 4.01 3.99 2fd6A1 LEU 119 H -0.01 0.14 0.31 -0.55 8.37 8.26 2fd6A1 LEU 119 HA -0.01 0.20 0.88 -0.75 4.35 4.66 2fd6A1 LEU 119 HB2 -0.01 -0.01 0.12 -0.04 1.64 1.70 2fd6A1 LEU 119 HB3 -0.02 0.01 0.03 -0.04 1.64 1.63 2fd6A1 LEU 119 HG -0.01 -0.05 -0.07 -0.04 1.64 1.47 2fd6A1 LEU 119 HD13 -0.01 0.00 0.00 -0.04 0.93 0.88 2fd6A1 LEU 119 HD23 -0.01 0.02 -0.01 -0.04 0.89 0.85 2fd6A1 LYS 120 H -0.01 0.25 0.14 -0.55 8.42 8.25 2fd6A1 LYS 120 HA -0.03 0.27 1.03 -0.75 4.32 4.84 2fd6A1 LYS 120 HB2 -0.01 -0.03 0.03 -0.04 1.87 1.83 2fd6A1 LYS 120 HB3 -0.02 0.11 0.02 -0.04 1.79 1.86 2fd6A1 LYS 120 HG2 -0.02 0.08 -0.11 -0.04 1.46 1.36 2fd6A1 LYS 120 HG3 -0.02 -0.14 -0.21 -0.04 1.46 1.05 2fd6A1 LYS 120 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.60 2fd6A1 LYS 120 HD3 -0.02 0.04 -0.02 -0.04 1.68 1.64 2fd6A1 LYS 120 HE2 -0.02 0.02 -0.03 -0.04 2.99 2.92 2fd6A1 LYS 120 HE3 -0.01 -0.04 -0.03 -0.04 2.99 2.87 2fd6A1 PRO 121 HA 0.01 0.20 0.67 -0.51 4.44 4.80 2fd6A1 PRO 121 HB2 -0.05 -0.01 -0.18 -0.04 2.28 2.00 2fd6A1 PRO 121 HB3 -0.06 -0.03 -0.12 -0.04 2.02 1.77 2fd6A1 PRO 121 HG2 -0.10 0.03 0.09 -0.04 2.03 2.01 2fd6A1 PRO 121 HG3 -0.13 0.03 -0.06 -0.04 2.03 1.83 2fd6A1 PRO 121 HD2 -0.05 0.11 0.22 -0.04 3.68 3.91 2fd6A1 PRO 121 HD3 -0.05 0.17 0.09 -0.04 3.65 3.82 2fd6A1 LEU 122 H 0.06 0.75 0.34 -0.55 8.37 8.98 2fd6A1 LEU 122 HA 0.09 0.16 0.97 -0.75 4.35 4.82 2fd6A1 LEU 122 HB2 0.02 0.02 -0.15 -0.04 1.64 1.48 2fd6A1 LEU 122 HB3 0.03 0.02 0.01 -0.04 1.64 1.66 2fd6A1 LEU 122 HG -0.01 0.16 -0.20 -0.04 1.64 1.55 2fd6A1 LEU 122 HD13 -0.01 -0.14 0.13 -0.04 0.93 0.86 2fd6A1 LEU 122 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.80 2fd6A1 VAL 123 H 0.01 0.13 0.14 -0.55 8.24 7.96 2fd6A1 VAL 123 HA 0.02 0.13 0.53 -0.75 4.13 4.06 2fd6A1 VAL 123 HB -0.72 0.05 -0.02 -0.04 2.12 1.39 2fd6A1 VAL 123 HG13 -0.52 -0.01 0.01 -0.04 0.97 0.41 2fd6A1 VAL 123 HG23 -0.24 -0.01 0.11 -0.04 0.95 0.78 2fd6A1 GLN 124 H 0.13 0.59 0.43 -0.55 8.47 9.07 2fd6A1 GLN 124 HA 0.02 0.11 0.96 -0.75 4.36 4.70 2fd6A1 GLN 124 HB2 0.07 0.04 0.07 -0.04 2.15 2.30 2fd6A1 GLN 124 HB3 0.05 -0.03 0.03 -0.04 2.02 2.02 2fd6A1 GLN 124 HG2 0.05 0.15 -0.15 -0.04 2.40 2.41 2fd6A1 GLN 124 HG3 0.03 -0.04 -0.07 -0.04 2.39 2.28 2fd6A1 GLN 124 HE21 -0.00 -0.04 -0.11 -0.04 6.97 6.79 2fd6A1 GLN 124 HE22 0.02 -0.06 -0.45 -0.04 7.69 7.15 2fd6A1 GLU 125 H 0.03 0.07 0.14 -0.55 8.60 8.30 2fd6A1 GLU 125 HA 0.12 0.11 0.40 -0.75 4.29 4.17 2fd6A1 GLU 125 HB2 0.02 -0.06 0.12 -0.04 2.09 2.13 2fd6A1 GLU 125 HB3 0.04 -0.03 0.02 -0.04 1.99 1.97 2fd6A1 GLU 125 HG2 0.02 0.17 0.02 -0.04 2.34 2.52 2fd6A1 GLU 125 HG3 0.03 0.01 -0.02 -0.04 2.34 2.32 2fd6A1 CYS 126 H 0.05 0.55 0.31 -0.55 8.50 8.86 2fd6A1 CYS 126 HA 0.06 0.10 0.67 -0.75 4.58 4.65 2fd6A1 CYS 126 HB2 0.03 0.00 -0.16 -0.04 2.97 2.80 2fd6A1 CYS 126 HB3 -0.08 0.08 -0.02 -0.04 2.97 2.91 2fd6A1 MET 127 H 0.03 0.40 0.16 -0.55 8.47 8.50 2fd6A1 MET 127 HA 0.04 0.06 0.30 -0.75 4.52 4.16 2fd6A1 MET 127 HB2 0.02 -0.00 -0.37 -0.04 2.15 1.76 2fd6A1 MET 127 HB3 0.00 -0.03 0.02 -0.04 2.03 1.97 2fd6A1 MET 127 HG2 -0.03 -0.08 -0.11 -0.04 2.63 2.37 2fd6A1 MET 127 HG3 -0.09 0.00 -0.28 -0.04 2.56 2.15 2fd6A1 MET 127 HE3 0.01 0.02 -0.04 -0.04 2.10 2.05 2fd6A1 VAL 128 H -0.02 0.02 -0.05 -0.55 8.24 7.65 2fd6A1 VAL 128 HA -0.05 -0.02 0.36 -0.75 4.13 3.67 2fd6A1 VAL 128 HB -0.09 0.00 0.07 -0.04 2.12 2.06 2fd6A1 VAL 128 HG13 -0.23 -0.02 -0.14 -0.04 0.97 0.53 2fd6A1 VAL 128 HG23 -0.11 0.12 -0.11 -0.04 0.95 0.81 2fd6A1 HIS 129 H 0.02 0.07 0.21 -0.55 8.41 8.16 2fd6A1 HIS 129 HA 0.11 0.18 0.67 -0.75 4.63 4.83 2fd6A1 HIS 129 HB2 0.01 -0.04 0.10 -0.04 3.26 3.29 2fd6A1 HIS 129 HB3 0.01 0.01 0.13 -0.04 3.20 3.31 2fd6A1 HIS 129 HD2 0.05 0.22 -0.08 -0.04 6.97 7.11 2fd6A1 HIS 129 HE1 0.01 -0.04 0.01 -0.04 7.75 7.69 2fd6A1 ASP 130 H 0.05 0.10 0.21 -0.55 8.40 8.22 2fd6A1 ASP 130 HA -0.90 0.22 0.63 -0.75 4.63 3.83 2fd6A1 ASP 130 HB2 -0.09 0.09 0.15 -0.04 2.71 2.82 2fd6A1 ASP 130 HB3 -0.11 -0.13 0.15 -0.04 2.70 2.57 2fd6A1 CYS 131 H -0.33 0.58 0.24 -0.55 8.50 8.45 2fd6A1 CYS 131 HA -0.06 0.08 0.44 -0.75 4.58 4.28 2fd6A1 CYS 131 HB2 -0.09 -0.01 0.09 -0.04 2.97 2.92 2fd6A1 CYS 131 HB3 -0.04 -0.04 0.18 -0.04 2.97 3.02 2fd6A1 ALA 132 H -0.10 0.07 -1.11 -0.55 8.40 6.71 2fd6A1 ALA 132 HA -0.04 0.21 0.62 -0.75 4.34 4.38 2fd6A1 ALA 132 HB3 -0.05 0.01 -0.06 -0.04 1.41 1.27