============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. HIS 27 0.900 -1.434 129.004 70.968 -99.200 -91.000 TRP 32 1.040 -0.994 141.164 71.348 -99.200 -91.000 TRP6 32 1.020 -3.055 142.267 70.988 -99.200 -91.000 TYR 58 0.840 27.705 135.066 116.715 -99.200 -91.000 HIS 68 0.900 25.624 131.424 107.458 -99.200 -91.000 PHE 76 1.000 21.348 133.178 107.382 -99.200 -91.000 PHE 83 1.000 18.776 134.857 89.992 -99.200 -91.000 TYR 90 0.840 3.903 138.455 78.518 -99.200 -91.000 TYR 92 0.840 3.484 139.915 72.461 -99.200 -91.000 PHE 122 1.000 -40.247 149.015 68.457 -99.200 -91.000 PHE 132 1.000 -31.730 139.969 74.987 -99.200 -91.000 TRP 135 1.040 -33.647 139.261 69.372 -99.200 -91.000 TRP6 135 1.020 -33.659 140.996 67.779 -99.200 -91.000 TRP 165 1.040 -30.106 133.691 78.648 -99.200 -91.000 TRP6 165 1.020 -29.155 132.447 80.428 -99.200 -91.000 TYR 177 0.840 -10.716 135.572 76.226 -99.200 -91.000 HIS 182 0.900 -18.880 135.374 74.999 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dllC1 ALA 2 HA 0.01 -0.18 -0.01 -0.75 4.34 3.41 3dllC1 ALA 2 HB3 0.01 -0.02 0.03 -0.04 1.41 1.39 3dllC1 GLN 3 H 0.01 0.30 -0.03 -0.55 8.47 8.20 3dllC1 GLN 3 HA 0.01 0.02 0.42 -0.75 4.36 4.06 3dllC1 GLN 3 HB2 0.02 0.01 0.01 -0.04 2.15 2.15 3dllC1 GLN 3 HB3 0.02 0.05 0.05 -0.04 2.02 2.10 3dllC1 GLN 3 HG2 0.03 -0.04 -0.31 -0.04 2.40 2.04 3dllC1 GLN 3 HG3 0.02 -0.08 -0.56 -0.04 2.39 1.73 3dllC1 GLN 3 HE21 0.01 0.02 0.00 -0.04 6.97 6.96 3dllC1 GLN 3 HE22 0.02 0.10 -0.62 -0.04 7.69 7.15 3dllC1 ILE 4 H 0.01 0.12 0.15 -0.55 8.25 7.98 3dllC1 ILE 4 HA 0.01 0.25 0.64 -0.75 4.18 4.33 3dllC1 ILE 4 HB -0.00 0.07 0.05 -0.04 1.89 1.97 3dllC1 ILE 4 HG12 0.00 -0.00 0.20 -0.04 1.49 1.64 3dllC1 ILE 4 HG13 -0.00 -0.05 0.14 -0.04 1.21 1.26 3dllC1 ILE 4 HG23 0.00 0.03 0.06 -0.04 0.93 0.98 3dllC1 ILE 4 HD13 -0.01 -0.01 0.05 -0.04 0.88 0.88 3dllC1 ASN 5 H 0.01 0.44 -0.13 -0.55 8.53 8.30 3dllC1 ASN 5 HA 0.03 -0.06 0.13 -0.75 4.76 4.10 3dllC1 ASN 5 HB2 0.02 -0.19 -0.29 -0.04 2.88 2.37 3dllC1 ASN 5 HB3 0.03 -0.09 -0.22 -0.04 2.79 2.47 3dllC1 ASN 5 HD21 0.02 0.08 -0.09 -0.04 7.03 7.00 3dllC1 ASN 5 HD22 0.02 -0.05 -0.11 -0.04 7.74 7.56 3dllC1 VAL 6 H 0.04 -0.16 -0.06 -0.55 8.24 7.52 3dllC1 VAL 6 HA -0.02 0.36 1.03 -0.75 4.13 4.76 3dllC1 VAL 6 HB 0.02 -0.04 0.01 -0.04 2.12 2.07 3dllC1 VAL 6 HG13 -0.14 -0.01 -0.07 -0.04 0.97 0.71 3dllC1 VAL 6 HG23 -0.01 0.03 -0.14 -0.04 0.95 0.79 3dllC1 ILE 7 H 0.07 -0.11 0.07 -0.55 8.25 7.73 3dllC1 ILE 7 HA 0.05 0.25 0.98 -0.75 4.18 4.70 3dllC1 ILE 7 HB 0.16 -1.26 0.12 -0.04 1.89 0.87 3dllC1 ILE 7 HG12 0.25 -0.00 0.13 -0.04 1.49 1.83 3dllC1 ILE 7 HG13 0.66 -0.02 -0.10 -0.04 1.21 1.71 3dllC1 ILE 7 HG23 0.22 0.03 -0.71 -0.04 0.93 0.42 3dllC1 ILE 7 HD13 -0.11 0.07 -0.27 -0.04 0.88 0.54 3dllC1 GLY 8 H 0.05 0.16 0.19 -0.55 8.43 8.28 3dllC1 GLY 8 HA2 0.03 -0.00 0.36 -0.51 4.01 3.89 3dllC1 GLY 8 HA3 0.05 0.09 0.45 -0.51 4.01 4.10 3dllC1 GLN 9 H 0.02 0.28 -0.43 -0.55 8.47 7.79 3dllC1 GLN 9 HA 0.01 0.04 0.14 -0.75 4.36 3.79 3dllC1 GLN 9 HB2 0.01 -0.22 0.20 -0.04 2.15 2.10 3dllC1 GLN 9 HB3 0.02 0.41 0.39 -0.04 2.02 2.80 3dllC1 GLN 9 HG2 0.03 0.23 -0.40 -0.04 2.40 2.22 3dllC1 GLN 9 HG3 0.02 -0.08 -0.37 -0.04 2.39 1.93 3dllC1 GLN 9 HE21 0.02 0.06 0.00 -0.04 6.97 7.01 3dllC1 GLN 9 HE22 0.02 -0.35 0.06 -0.04 7.69 7.38 3dllC1 ASN 10 H 0.01 -0.04 0.08 -0.55 8.53 8.03 3dllC1 ASN 10 HA 0.01 0.23 0.24 -0.75 4.76 4.49 3dllC1 ASN 10 HB2 -0.00 0.08 -0.40 -0.04 2.88 2.52 3dllC1 ASN 10 HB3 0.00 -0.07 -0.08 -0.04 2.79 2.60 3dllC1 ASN 10 HD21 -0.01 -0.03 0.06 -0.04 7.03 7.00 3dllC1 ASN 10 HD22 -0.01 0.04 0.07 -0.04 7.74 7.80 3dllC1 GLY 11 H 0.01 -0.07 0.09 -0.55 8.43 7.92 3dllC1 GLY 11 HA2 0.01 0.10 0.37 -0.51 4.01 3.97 3dllC1 GLY 11 HA3 0.01 -0.03 0.42 -0.51 4.01 3.90 3dllC1 GLY 12 H 0.01 0.04 0.08 -0.55 8.43 8.01 3dllC1 GLY 12 HA2 0.01 0.05 0.36 -0.51 4.01 3.93 3dllC1 GLY 12 HA3 0.01 0.41 0.88 -0.51 4.01 4.80 3dllC1 ARG 13 H 0.01 0.12 -0.07 -0.55 8.46 7.97 3dllC1 ARG 13 HA 0.01 0.11 0.33 -0.75 4.34 4.03 3dllC1 ARG 13 HB2 0.01 -0.13 0.00 -0.04 1.90 1.73 3dllC1 ARG 13 HB3 0.01 0.01 -0.00 -0.04 1.80 1.78 3dllC1 ARG 13 HG2 0.00 -0.04 0.01 -0.04 1.67 1.60 3dllC1 ARG 13 HG3 0.00 0.07 0.06 -0.04 1.67 1.77 3dllC1 ARG 13 HD2 0.00 -0.11 -0.02 -0.04 3.22 3.05 3dllC1 ARG 13 HD3 0.00 0.02 -0.01 -0.04 3.22 3.19 3dllC1 THR 14 H 0.01 -0.17 -0.66 -0.55 8.28 6.91 3dllC1 THR 14 HA 0.01 -0.08 0.33 -0.75 4.39 3.89 3dllC1 THR 14 HB 0.01 0.20 0.11 -0.04 4.32 4.60 3dllC1 THR 14 HG23 0.01 -0.11 0.17 -0.04 1.22 1.25 3dllC1 ILE 15 H 0.01 -0.09 0.15 -0.55 8.25 7.77 3dllC1 ILE 15 HA 0.01 -0.20 0.46 -0.75 4.18 3.69 3dllC1 ILE 15 HB 0.01 0.22 -0.19 -0.04 1.89 1.89 3dllC1 ILE 15 HG12 0.01 0.01 -0.06 -0.04 1.49 1.41 3dllC1 ILE 15 HG13 0.01 0.04 -0.21 -0.04 1.21 1.01 3dllC1 ILE 15 HG23 0.01 -0.03 -0.37 -0.04 0.93 0.50 3dllC1 ILE 15 HD13 0.01 -0.04 0.00 -0.04 0.88 0.80 3dllC1 GLU 16 H 0.01 0.02 0.13 -0.55 8.60 8.21 3dllC1 GLU 16 HA 0.01 0.14 0.54 -0.75 4.29 4.22 3dllC1 GLU 16 HB2 0.00 -0.03 0.07 -0.04 2.09 2.09 3dllC1 GLU 16 HB3 0.00 0.03 0.02 -0.04 1.99 2.00 3dllC1 GLU 16 HG2 0.00 0.07 -0.03 -0.04 2.34 2.34 3dllC1 GLU 16 HG3 0.00 -0.10 0.12 -0.04 2.34 2.33 3dllC1 LEU 17 H 0.01 0.20 0.12 -0.55 8.37 8.15 3dllC1 LEU 17 HA 0.01 0.18 0.90 -0.75 4.35 4.69 3dllC1 LEU 17 HB2 0.01 0.00 0.14 -0.04 1.64 1.75 3dllC1 LEU 17 HB3 0.01 0.04 -0.04 -0.04 1.64 1.62 3dllC1 LEU 17 HG 0.01 0.04 -0.05 -0.04 1.64 1.61 3dllC1 LEU 17 HD13 0.01 -0.02 -0.03 -0.04 0.93 0.86 3dllC1 LEU 17 HD23 0.01 -0.03 -0.33 -0.04 0.89 0.50 3dllC1 PRO 18 HA 0.00 -0.16 0.35 -0.51 4.44 4.12 3dllC1 PRO 18 HB2 0.01 0.03 -0.10 -0.04 2.28 2.18 3dllC1 PRO 18 HB3 0.01 0.01 -0.02 -0.04 2.02 1.97 3dllC1 PRO 18 HG2 0.01 -0.09 -0.01 -0.04 2.03 1.90 3dllC1 PRO 18 HG3 0.00 -0.01 0.06 -0.04 2.03 2.04 3dllC1 PRO 18 HD2 0.01 0.15 0.16 -0.04 3.68 3.96 3dllC1 PRO 18 HD3 0.01 0.36 0.26 -0.04 3.65 4.23 3dllC1 LEU 19 H 0.00 0.02 0.12 -0.55 8.37 7.97 3dllC1 LEU 19 HA 0.01 0.16 0.75 -0.75 4.35 4.51 3dllC1 LEU 19 HB2 0.00 -0.03 0.01 -0.04 1.64 1.58 3dllC1 LEU 19 HB3 0.00 0.01 0.06 -0.04 1.64 1.67 3dllC1 LEU 19 HG 0.00 -0.11 0.11 -0.04 1.64 1.60 3dllC1 LEU 19 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.87 3dllC1 LEU 19 HD23 0.00 0.08 -0.16 -0.04 0.89 0.77 3dllC1 PRO 20 HA 0.01 0.08 0.39 -0.51 4.44 4.41 3dllC1 PRO 20 HB2 0.01 -0.16 0.22 -0.04 2.28 2.31 3dllC1 PRO 20 HB3 0.01 0.02 0.09 -0.04 2.02 2.09 3dllC1 PRO 20 HG2 0.01 0.15 -0.15 -0.04 2.03 2.00 3dllC1 PRO 20 HG3 0.01 0.01 0.02 -0.04 2.03 2.03 3dllC1 PRO 20 HD2 0.01 0.05 0.08 -0.04 3.68 3.78 3dllC1 PRO 20 HD3 0.01 0.07 0.12 -0.04 3.65 3.80 3dllC1 GLU 21 H 0.01 0.08 0.09 -0.55 8.60 8.24 3dllC1 GLU 21 HA 0.01 0.17 0.49 -0.75 4.29 4.21 3dllC1 GLU 21 HB2 0.01 -0.09 0.22 -0.04 2.09 2.19 3dllC1 GLU 21 HB3 0.01 0.02 0.29 -0.04 1.99 2.27 3dllC1 GLU 21 HG2 0.01 0.10 0.05 -0.04 2.34 2.46 3dllC1 GLU 21 HG3 0.01 -0.03 0.05 -0.04 2.34 2.32 3dllC1 VAL 22 H 0.01 0.60 0.06 -0.55 8.24 8.36 3dllC1 VAL 22 HA 0.02 -0.02 0.28 -0.75 4.13 3.65 3dllC1 VAL 22 HB 0.02 0.17 -0.34 -0.04 2.12 1.93 3dllC1 VAL 22 HG13 0.02 -0.06 -0.13 -0.04 0.97 0.76 3dllC1 VAL 22 HG23 0.02 0.03 -0.09 -0.04 0.95 0.87 3dllC1 ASN 23 H 0.02 0.19 -0.10 -0.55 8.53 8.10 3dllC1 ASN 23 HA 0.02 0.21 0.69 -0.75 4.76 4.92 3dllC1 ASN 23 HB2 0.01 0.17 -0.16 -0.04 2.88 2.86 3dllC1 ASN 23 HB3 0.02 -0.02 0.07 -0.04 2.79 2.82 3dllC1 ASN 23 HD21 0.02 -0.01 -0.01 -0.04 7.03 6.99 3dllC1 ASN 23 HD22 0.01 0.10 -0.02 -0.04 7.74 7.79 3dllC1 SER 24 H 0.02 0.33 0.02 -0.55 8.46 8.28 3dllC1 SER 24 HA 0.04 0.11 0.38 -0.75 4.49 4.27 3dllC1 SER 24 HB2 -0.01 0.04 -0.01 -0.04 3.95 3.94 3dllC1 SER 24 HB3 0.01 0.14 0.11 -0.04 3.93 4.14 3dllC1 GLY 25 H 0.02 0.15 -0.24 -0.55 8.43 7.81 3dllC1 GLY 25 HA2 0.06 0.05 0.33 -0.51 4.01 3.94 3dllC1 GLY 25 HA3 0.05 0.08 0.26 -0.51 4.01 3.88 3dllC1 VAL 26 H 0.05 0.42 -0.28 -0.55 8.24 7.88 3dllC1 VAL 26 HA 0.06 0.00 0.50 -0.75 4.13 3.94 3dllC1 VAL 26 HB 0.03 0.11 0.02 -0.04 2.12 2.24 3dllC1 VAL 26 HG13 0.01 -0.01 -0.01 -0.04 0.97 0.91 3dllC1 VAL 26 HG23 0.02 -0.02 -0.02 -0.04 0.95 0.89 3dllC1 LEU 27 H 0.07 0.39 -0.05 -0.55 8.37 8.23 3dllC1 LEU 27 HA 0.08 0.02 0.44 -0.75 4.35 4.13 3dllC1 LEU 27 HB2 0.07 -0.01 0.19 -0.04 1.64 1.86 3dllC1 LEU 27 HB3 0.09 -0.01 -0.01 -0.04 1.64 1.67 3dllC1 LEU 27 HG 0.06 0.07 -0.07 -0.04 1.64 1.65 3dllC1 LEU 27 HD13 0.05 -0.02 -0.18 -0.04 0.93 0.74 3dllC1 LEU 27 HD23 0.04 0.04 -0.33 -0.04 0.89 0.60 3dllC1 HIS 28 H 0.17 0.86 -0.16 -0.55 8.41 8.74 3dllC1 HIS 28 HA 0.06 -0.01 0.24 -0.75 4.63 4.16 3dllC1 HIS 28 HB2 0.04 -0.04 0.02 -0.04 3.26 3.24 3dllC1 HIS 28 HB3 0.05 -0.01 0.26 -0.04 3.20 3.45 3dllC1 HIS 28 HD2 0.04 -0.01 -0.02 -0.04 6.97 6.93 3dllC1 HIS 28 HE1 0.03 0.00 -0.02 -0.04 7.75 7.72 3dllC1 GLU 29 H 0.13 0.40 0.04 -0.55 8.60 8.63 3dllC1 GLU 29 HA -0.00 -0.01 0.30 -0.75 4.29 3.82 3dllC1 GLU 29 HB2 0.05 0.06 0.15 -0.04 2.09 2.32 3dllC1 GLU 29 HB3 0.04 0.00 0.10 -0.04 1.99 2.09 3dllC1 GLU 29 HG2 0.10 -0.01 -0.08 -0.04 2.34 2.30 3dllC1 GLU 29 HG3 0.06 -0.01 0.03 -0.04 2.34 2.39 3dllC1 VAL 30 H 0.07 0.36 -0.28 -0.55 8.24 7.83 3dllC1 VAL 30 HA 0.09 -0.07 0.26 -0.75 4.13 3.65 3dllC1 VAL 30 HB 0.09 0.21 0.12 -0.04 2.12 2.49 3dllC1 VAL 30 HG13 0.10 -0.06 -0.12 -0.04 0.97 0.85 3dllC1 VAL 30 HG23 -0.01 0.02 0.03 -0.04 0.95 0.95 3dllC1 VAL 31 H 0.13 0.75 0.02 -0.55 8.24 8.58 3dllC1 VAL 31 HA 0.12 -0.06 0.58 -0.75 4.13 4.02 3dllC1 VAL 31 HB -0.03 -0.07 -0.03 -0.04 2.12 1.96 3dllC1 VAL 31 HG13 0.17 -0.00 -0.11 -0.04 0.97 0.99 3dllC1 VAL 31 HG23 0.11 0.11 0.06 -0.04 0.95 1.18 3dllC1 THR 32 H 0.05 0.67 0.07 -0.55 8.28 8.51 3dllC1 THR 32 HA -0.01 -0.03 0.36 -0.75 4.39 3.95 3dllC1 THR 32 HB 0.04 0.25 0.13 -0.04 4.32 4.69 3dllC1 THR 32 HG23 0.06 -0.03 -0.11 -0.04 1.22 1.10 3dllC1 TRP 33 H 0.26 0.69 -0.39 -0.55 7.97 7.98 3dllC1 TRP 33 HA -0.08 -0.01 0.38 -0.75 4.62 4.16 3dllC1 TRP 33 HB2 -0.12 -0.07 -0.03 -0.04 3.23 2.98 3dllC1 TRP 33 HB3 -0.09 0.28 0.07 -0.04 3.23 3.44 3dllC1 TRP 33 HD1 -1.58 -0.01 0.01 -0.04 7.22 5.60 3dllC1 TRP 33 HE1 -0.42 0.47 0.35 -0.04 10.20 10.56 3dllC1 TRP 33 HE3 -0.06 0.31 0.05 -0.04 7.59 7.85 3dllC1 TRP 33 HZ2 -0.11 -0.03 0.02 -0.04 7.44 7.29 3dllC1 TRP 33 HZ3 -0.03 -0.04 0.03 -0.04 7.13 7.05 3dllC1 TRP 33 HH2 -0.05 0.00 0.02 -0.04 7.19 7.12 3dllC1 GLN 34 H 0.07 0.34 -0.04 -0.55 8.47 8.29 3dllC1 GLN 34 HA -1.04 -0.00 0.43 -0.75 4.36 3.00 3dllC1 GLN 34 HB2 -0.10 0.07 0.18 -0.04 2.15 2.27 3dllC1 GLN 34 HB3 -0.14 -0.04 0.03 -0.04 2.02 1.82 3dllC1 GLN 34 HG2 0.17 -0.03 0.07 -0.04 2.40 2.57 3dllC1 GLN 34 HG3 0.48 0.24 0.16 -0.04 2.39 3.23 3dllC1 GLN 34 HE21 0.21 -0.17 -0.19 -0.04 6.97 6.78 3dllC1 GLN 34 HE22 0.26 0.27 -0.34 -0.04 7.69 7.84 3dllC1 LEU 35 H -0.19 0.54 -0.16 -0.55 8.37 8.02 3dllC1 LEU 35 HA -0.18 0.00 0.36 -0.75 4.35 3.78 3dllC1 LEU 35 HB2 -0.07 0.01 0.14 -0.04 1.64 1.69 3dllC1 LEU 35 HB3 -0.12 -0.05 0.04 -0.04 1.64 1.47 3dllC1 LEU 35 HG -0.13 0.41 0.14 -0.04 1.64 2.01 3dllC1 LEU 35 HD13 -0.05 0.01 0.06 -0.04 0.93 0.90 3dllC1 LEU 35 HD23 -0.30 -0.04 -0.04 -0.04 0.89 0.46 3dllC1 ALA 36 H -0.07 0.40 -0.10 -0.55 8.40 8.09 3dllC1 ALA 36 HA 0.28 -0.04 0.29 -0.75 4.34 4.12 3dllC1 ALA 36 HB3 -0.07 0.14 0.09 -0.04 1.41 1.53 3dllC1 SER 37 H -0.57 0.34 -0.12 -0.55 8.46 7.56 3dllC1 SER 37 HA -0.14 -0.07 0.53 -0.75 4.49 4.05 3dllC1 SER 37 HB2 -0.39 -0.09 0.14 -0.04 3.95 3.56 3dllC1 SER 37 HB3 -0.49 0.08 0.10 -0.04 3.93 3.58 3dllC1 ARG 38 H -0.21 0.67 -0.14 -0.55 8.46 8.22 3dllC1 ARG 38 HA -0.09 -0.01 0.67 -0.75 4.34 4.16 3dllC1 ARG 38 HB2 -0.13 0.04 0.27 -0.04 1.90 2.04 3dllC1 ARG 38 HB3 -0.07 -0.14 0.07 -0.04 1.80 1.62 3dllC1 ARG 38 HG2 -0.09 -0.09 0.01 -0.04 1.67 1.46 3dllC1 ARG 38 HG3 -0.20 0.36 0.08 -0.04 1.67 1.87 3dllC1 ARG 38 HD2 -0.14 -0.07 -0.25 -0.04 3.22 2.72 3dllC1 ARG 38 HD3 -0.04 -0.04 -0.04 -0.04 3.22 3.07 3dllC1 ARG 39 H -0.08 0.46 -0.13 -0.55 8.46 8.16 3dllC1 ARG 39 HA -0.06 -0.03 0.43 -0.75 4.34 3.92 3dllC1 ARG 39 HB2 -0.10 -0.05 -0.12 -0.04 1.90 1.59 3dllC1 ARG 39 HB3 -0.05 0.05 0.02 -0.04 1.80 1.78 3dllC1 ARG 39 HG2 -0.10 -0.04 -0.14 -0.04 1.67 1.35 3dllC1 ARG 39 HG3 -0.11 -0.02 -0.01 -0.04 1.67 1.49 3dllC1 ARG 39 HD2 -0.25 -0.01 -0.06 -0.04 3.22 2.85 3dllC1 ARG 39 HD3 -0.30 -0.02 -0.07 -0.04 3.22 2.80 3dllC1 ARG 40 H -0.04 0.11 0.13 -0.55 8.46 8.11 3dllC1 ARG 40 HA -0.01 0.19 1.02 -0.75 4.34 4.78 3dllC1 ARG 40 HB2 -0.03 0.12 -0.05 -0.04 1.90 1.90 3dllC1 ARG 40 HB3 -0.02 -0.08 0.16 -0.04 1.80 1.82 3dllC1 ARG 40 HG2 -0.01 -0.02 -0.15 -0.04 1.67 1.44 3dllC1 ARG 40 HG3 -0.01 0.06 -0.02 -0.04 1.67 1.66 3dllC1 ARG 40 HD2 -0.02 0.05 -0.02 -0.04 3.22 3.19 3dllC1 ARG 40 HD3 -0.01 -0.04 -0.01 -0.04 3.22 3.11 3dllC1 GLY 41 H 0.00 0.23 0.16 -0.55 8.43 8.28 3dllC1 GLY 41 HA2 -0.02 -0.03 0.45 -0.51 4.01 3.90 3dllC1 GLY 41 HA3 0.01 0.52 0.60 -0.51 4.01 4.63 3dllC1 THR 42 H -0.01 0.18 0.38 -0.55 8.28 8.28 3dllC1 THR 42 HA -0.00 0.17 0.86 -0.75 4.39 4.67 3dllC1 THR 42 HB -0.01 -0.02 0.09 -0.04 4.32 4.34 3dllC1 THR 42 HG23 -0.01 -0.01 -0.29 -0.04 1.22 0.87 3dllC1 ALA 43 H -0.01 -0.01 0.10 -0.55 8.40 7.94 3dllC1 ALA 43 HA -0.01 0.09 0.54 -0.75 4.34 4.21 3dllC1 ALA 43 HB3 -0.01 0.01 0.11 -0.04 1.41 1.47 3dllC1 SER 44 H -0.00 0.32 0.25 -0.55 8.46 8.49 3dllC1 SER 44 HA 0.01 0.32 0.69 -0.75 4.49 4.75 3dllC1 SER 44 HB2 0.01 0.02 0.08 -0.04 3.95 4.02 3dllC1 SER 44 HB3 0.00 -0.06 -0.12 -0.04 3.93 3.72 3dllC1 THR 45 H 0.01 0.71 0.45 -0.55 8.28 8.90 3dllC1 THR 45 HA 0.00 0.15 0.88 -0.75 4.39 4.67 3dllC1 THR 45 HB 0.01 0.06 0.02 -0.04 4.32 4.36 3dllC1 THR 45 HG23 0.02 -0.01 -0.04 -0.04 1.22 1.15 3dllC1 ARG 46 H 0.00 0.20 0.08 -0.55 8.46 8.19 3dllC1 ARG 46 HA 0.00 0.08 0.36 -0.75 4.34 4.02 3dllC1 ARG 46 HB2 -0.00 -0.02 0.10 -0.04 1.90 1.94 3dllC1 ARG 46 HB3 -0.00 0.07 0.07 -0.04 1.80 1.90 3dllC1 ARG 46 HG2 -0.00 -0.05 0.01 -0.04 1.67 1.59 3dllC1 ARG 46 HG3 -0.00 0.01 -0.01 -0.04 1.67 1.63 3dllC1 ARG 46 HD2 -0.00 0.07 -0.10 -0.04 3.22 3.14 3dllC1 ARG 46 HD3 0.00 -0.07 -0.03 -0.04 3.22 3.07 3dllC1 THR 47 H 0.01 0.51 -1.42 -0.55 8.28 6.83 3dllC1 THR 47 HA 0.00 -0.01 0.19 -0.75 4.39 3.82 3dllC1 THR 47 HB 0.02 -0.26 0.12 -0.04 4.32 4.16 3dllC1 THR 47 HG23 0.05 -0.07 -0.14 -0.04 1.22 1.01 3dllC1 ARG 48 H 0.01 0.07 0.04 -0.55 8.46 8.02 3dllC1 ARG 48 HA -0.02 -0.03 0.40 -0.75 4.34 3.94 3dllC1 ARG 48 HB2 -0.01 -0.14 0.12 -0.04 1.90 1.83 3dllC1 ARG 48 HB3 -0.01 -0.01 0.12 -0.04 1.80 1.85 3dllC1 ARG 48 HG2 0.01 0.05 0.06 -0.04 1.67 1.74 3dllC1 ARG 48 HG3 0.01 0.02 0.11 -0.04 1.67 1.78 3dllC1 ARG 48 HD2 0.01 -0.07 0.03 -0.04 3.22 3.15 3dllC1 ARG 48 HD3 0.01 0.05 0.02 -0.04 3.22 3.25 3dllC1 ALA 49 H -0.04 0.09 0.14 -0.55 8.40 8.04 3dllC1 ALA 49 HA -0.05 0.20 0.37 -0.75 4.34 4.11 3dllC1 ALA 49 HB3 -0.06 -0.03 0.01 -0.04 1.41 1.29 3dllC1 GLN 50 H -0.02 -0.25 -1.01 -0.55 8.47 6.64 3dllC1 GLN 50 HA -0.02 0.27 0.95 -0.75 4.36 4.80 3dllC1 GLN 50 HB2 -0.02 -0.02 -0.06 -0.04 2.15 2.01 3dllC1 GLN 50 HB3 -0.01 -0.09 -0.01 -0.04 2.02 1.87 3dllC1 GLN 50 HG2 -0.01 0.03 -0.39 -0.04 2.40 1.99 3dllC1 GLN 50 HG3 -0.01 0.07 -0.01 -0.04 2.39 2.40 3dllC1 GLN 50 HE21 -0.00 -0.01 -0.04 -0.04 6.97 6.87 3dllC1 GLN 50 HE22 -0.00 -0.01 -0.07 -0.04 7.69 7.57 3dllC1 VAL 51 H -0.01 -0.07 -0.06 -0.55 8.24 7.56 3dllC1 VAL 51 HA -0.01 0.01 0.28 -0.75 4.13 3.67 3dllC1 VAL 51 HB -0.00 -0.00 0.06 -0.04 2.12 2.13 3dllC1 VAL 51 HG13 0.00 -0.03 0.03 -0.04 0.97 0.93 3dllC1 VAL 51 HG23 -0.00 0.06 -0.23 -0.04 0.95 0.74 3dllC1 SER 52 H -0.02 -0.08 -1.23 -0.55 8.46 6.59 3dllC1 SER 52 HA -0.01 0.12 0.70 -0.75 4.49 4.55 3dllC1 SER 52 HB2 -0.01 -0.14 0.12 -0.04 3.95 3.88 3dllC1 SER 52 HB3 -0.01 0.10 -0.08 -0.04 3.93 3.90 3dllC1 LYS 53 H -0.01 0.19 0.11 -0.55 8.42 8.16 3dllC1 LYS 53 HA -0.01 0.21 0.98 -0.75 4.32 4.75 3dllC1 LYS 53 HB2 -0.00 -0.03 0.07 -0.04 1.87 1.86 3dllC1 LYS 53 HB3 -0.00 -0.04 0.02 -0.04 1.79 1.73 3dllC1 LYS 53 HG2 -0.00 0.12 -0.07 -0.04 1.46 1.47 3dllC1 LYS 53 HG3 -0.00 -0.05 -0.02 -0.04 1.46 1.35 3dllC1 LYS 53 HD2 -0.00 -0.06 -0.04 -0.04 1.69 1.55 3dllC1 LYS 53 HD3 -0.00 0.04 0.09 -0.04 1.68 1.76 3dllC1 LYS 53 HE2 -0.00 0.05 0.01 -0.04 2.99 3.00 3dllC1 LYS 53 HE3 -0.00 -0.03 -0.01 -0.04 2.99 2.91 3dllC1 THR 54 H -0.01 0.26 0.11 -0.55 8.28 8.09 3dllC1 THR 54 HA -0.00 0.01 0.60 -0.75 4.39 4.24 3dllC1 THR 54 HB -0.02 -0.03 -0.22 -0.04 4.32 4.01 3dllC1 THR 54 HG23 -0.02 0.09 -0.26 -0.04 1.22 0.98 3dllC1 GLY 55 H 0.01 0.08 0.12 -0.55 8.43 8.09 3dllC1 GLY 55 HA2 0.00 0.10 0.39 -0.51 4.01 3.99 3dllC1 GLY 55 HA3 0.01 -0.02 0.40 -0.51 4.01 3.88 3dllC1 ARG 56 H 0.01 0.03 0.18 -0.55 8.46 8.12 3dllC1 ARG 56 HA -0.01 0.14 0.71 -0.75 4.34 4.42 3dllC1 ARG 56 HB2 -0.00 -0.03 -0.01 -0.04 1.90 1.82 3dllC1 ARG 56 HB3 -0.01 -0.02 0.11 -0.04 1.80 1.85 3dllC1 ARG 56 HG2 -0.01 0.45 -0.63 -0.04 1.67 1.44 3dllC1 ARG 56 HG3 -0.01 -0.04 -0.11 -0.04 1.67 1.47 3dllC1 ARG 56 HD2 -0.02 -0.08 0.03 -0.04 3.22 3.10 3dllC1 ARG 56 HD3 -0.03 -0.03 0.07 -0.04 3.22 3.19 3dllC1 LYS 57 H 0.02 0.04 0.10 -0.55 8.42 8.03 3dllC1 LYS 57 HA 0.02 0.38 1.25 -0.75 4.32 5.21 3dllC1 LYS 57 HB2 0.01 -0.01 0.13 -0.04 1.87 1.96 3dllC1 LYS 57 HB3 0.01 0.05 0.15 -0.04 1.79 1.97 3dllC1 LYS 57 HG2 0.00 0.14 -0.32 -0.04 1.46 1.24 3dllC1 LYS 57 HG3 0.00 -0.10 -0.17 -0.04 1.46 1.15 3dllC1 LYS 57 HD2 0.00 -0.01 -0.02 -0.04 1.69 1.62 3dllC1 LYS 57 HD3 0.00 0.02 -0.01 -0.04 1.68 1.65 3dllC1 LYS 57 HE2 -0.00 0.02 -0.05 -0.04 2.99 2.93 3dllC1 LYS 57 HE3 -0.00 -0.02 -0.04 -0.04 2.99 2.89 3dllC1 MET 58 H 0.04 0.05 -0.10 -0.55 8.47 7.92 3dllC1 MET 58 HA 0.12 -0.11 0.31 -0.75 4.52 4.08 3dllC1 MET 58 HB2 0.08 0.23 0.11 -0.04 2.15 2.52 3dllC1 MET 58 HB3 0.12 0.07 0.21 -0.04 2.03 2.39 3dllC1 MET 58 HG2 0.22 0.00 -0.03 -0.04 2.63 2.78 3dllC1 MET 58 HG3 0.24 -0.01 -0.07 -0.04 2.56 2.68 3dllC1 MET 58 HE3 0.16 -0.01 -0.14 -0.04 2.10 2.07 3dllC1 TYR 59 H 0.21 0.18 0.13 -0.55 8.29 8.26 3dllC1 TYR 59 HA 0.03 0.20 0.90 -0.75 4.56 4.94 3dllC1 TYR 59 HB2 0.07 -0.03 0.02 -0.04 3.06 3.08 3dllC1 TYR 59 HB3 0.04 -0.18 0.25 -0.04 2.98 3.06 3dllC1 TYR 59 HD2 0.03 0.05 -0.01 -0.04 7.15 7.18 3dllC1 TYR 59 HE2 0.02 0.01 0.03 -0.04 6.85 6.87 3dllC1 GLY 60 H 0.25 0.07 0.13 -0.55 8.43 8.33 3dllC1 GLY 60 HA2 0.00 0.11 0.44 -0.51 4.01 4.06 3dllC1 GLY 60 HA3 0.05 0.00 0.28 -0.51 4.01 3.84 3dllC1 GLN 61 H 0.02 0.09 0.24 -0.55 8.47 8.27 3dllC1 GLN 61 HA 0.03 0.17 0.77 -0.75 4.36 4.58 3dllC1 GLN 61 HB2 0.01 0.09 0.06 -0.04 2.15 2.27 3dllC1 GLN 61 HB3 0.01 -0.03 0.16 -0.04 2.02 2.12 3dllC1 GLN 61 HG2 0.00 0.01 -0.03 -0.04 2.40 2.35 3dllC1 GLN 61 HG3 0.01 -0.03 -0.30 -0.04 2.39 2.02 3dllC1 GLN 61 HE21 0.00 -0.00 -0.01 -0.04 6.97 6.92 3dllC1 GLN 61 HE22 0.00 -0.01 -0.04 -0.04 7.69 7.60 3dllC1 LYS 62 H 0.01 0.24 0.26 -0.55 8.42 8.38 3dllC1 LYS 62 HA 0.01 0.09 0.59 -0.75 4.32 4.26 3dllC1 LYS 62 HB2 0.00 0.11 -0.11 -0.04 1.87 1.84 3dllC1 LYS 62 HB3 0.00 0.02 0.00 -0.04 1.79 1.78 3dllC1 LYS 62 HG2 0.00 -0.07 0.11 -0.04 1.46 1.46 3dllC1 LYS 62 HG3 0.00 0.06 0.01 -0.04 1.46 1.48 3dllC1 LYS 62 HD2 0.00 0.04 -0.11 -0.04 1.69 1.58 3dllC1 LYS 62 HD3 0.01 0.10 -0.44 -0.04 1.68 1.31 3dllC1 LYS 62 HE2 0.00 0.03 0.00 -0.04 2.99 2.99 3dllC1 LYS 62 HE3 0.00 -0.07 0.04 -0.04 2.99 2.93 3dllC1 GLY 63 H 0.01 0.15 0.11 -0.55 8.43 8.15 3dllC1 GLY 63 HA2 0.01 0.08 0.35 -0.51 4.01 3.94 3dllC1 GLY 63 HA3 0.01 0.21 0.47 -0.51 4.01 4.19 3dllC1 THR 64 H 0.04 0.06 -0.43 -0.55 8.28 7.40 3dllC1 THR 64 HA 0.07 0.13 0.51 -0.75 4.39 4.35 3dllC1 THR 64 HB 0.13 0.20 -0.03 -0.04 4.32 4.57 3dllC1 THR 64 HG23 0.25 -0.02 0.01 -0.04 1.22 1.42 3dllC1 GLY 65 H 0.02 -0.31 -0.44 -0.55 8.43 7.15 3dllC1 GLY 65 HA2 0.01 -0.12 0.27 -0.51 4.01 3.67 3dllC1 GLY 65 HA3 0.02 0.16 0.27 -0.51 4.01 3.95 3dllC1 ASN 66 H -0.00 -0.00 -0.01 -0.55 8.53 7.98 3dllC1 ASN 66 HA -0.01 -0.03 0.35 -0.75 4.76 4.31 3dllC1 ASN 66 HB2 -0.00 0.25 0.13 -0.04 2.88 3.21 3dllC1 ASN 66 HB3 -0.01 0.00 0.01 -0.04 2.79 2.75 3dllC1 ASN 66 HD21 -0.00 -0.00 -0.05 -0.04 7.03 6.93 3dllC1 ASN 66 HD22 -0.00 0.02 -0.03 -0.04 7.74 7.69 3dllC1 ALA 67 H -0.05 0.13 -0.05 -0.55 8.40 7.88 3dllC1 ALA 67 HA -0.06 0.11 0.21 -0.75 4.34 3.85 3dllC1 ALA 67 HB3 0.01 0.07 -0.04 -0.04 1.41 1.41 3dllC1 ARG 68 H -0.06 0.12 -0.03 -0.55 8.46 7.94 3dllC1 ARG 68 HA -0.06 0.07 0.36 -0.75 4.34 3.96 3dllC1 ARG 68 HB2 -0.07 -0.02 -0.03 -0.04 1.90 1.74 3dllC1 ARG 68 HB3 -0.16 0.27 0.28 -0.04 1.80 2.15 3dllC1 ARG 68 HG2 -0.09 -0.01 0.01 -0.04 1.67 1.54 3dllC1 ARG 68 HG3 -0.04 -0.00 -0.07 -0.04 1.67 1.52 3dllC1 ARG 68 HD2 -0.05 0.01 0.05 -0.04 3.22 3.20 3dllC1 ARG 68 HD3 -0.03 -0.02 0.02 -0.04 3.22 3.15 3dllC1 HIS 69 H 0.06 0.27 0.11 -0.55 8.41 8.30 3dllC1 HIS 69 HA 0.02 0.11 0.78 -0.75 4.63 4.79 3dllC1 HIS 69 HB2 0.13 -0.04 -0.12 -0.04 3.26 3.20 3dllC1 HIS 69 HB3 0.00 0.02 -0.20 -0.04 3.20 2.98 3dllC1 HIS 69 HD2 0.14 -0.05 -0.24 -0.04 6.97 6.78 3dllC1 HIS 69 HE1 0.16 -0.02 -0.08 -0.04 7.75 7.77 3dllC1 GLY 70 H 0.03 0.10 0.09 -0.55 8.43 8.10 3dllC1 GLY 70 HA2 0.01 0.10 0.40 -0.51 4.01 4.01 3dllC1 GLY 70 HA3 -0.02 -0.04 0.44 -0.51 4.01 3.87 3dllC1 ASP 71 H -0.10 0.05 0.18 -0.55 8.40 7.98 3dllC1 ASP 71 HA -0.05 0.12 0.65 -0.75 4.63 4.60 3dllC1 ASP 71 HB2 -0.05 0.08 0.08 -0.04 2.71 2.77 3dllC1 ASP 71 HB3 -0.11 -0.11 0.00 -0.04 2.70 2.44 3dllC1 ARG 72 H -0.08 0.20 -0.04 -0.55 8.46 7.98 3dllC1 ARG 72 HA -0.66 0.10 0.50 -0.75 4.34 3.53 3dllC1 ARG 72 HB2 0.04 -0.05 0.03 -0.04 1.90 1.88 3dllC1 ARG 72 HB3 0.01 0.04 0.15 -0.04 1.80 1.96 3dllC1 ARG 72 HG2 0.27 0.09 0.06 -0.04 1.67 2.06 3dllC1 ARG 72 HG3 0.58 -0.02 -0.01 -0.04 1.67 2.17 3dllC1 ARG 72 HD2 0.08 -0.03 0.04 -0.04 3.22 3.27 3dllC1 ARG 72 HD3 0.11 0.05 0.03 -0.04 3.22 3.37 3dllC1 SER 73 H -0.30 -0.01 -0.46 -0.55 8.46 7.14 3dllC1 SER 73 HA -0.08 0.28 0.87 -0.75 4.49 4.80 3dllC1 SER 73 HB2 -0.06 0.10 0.01 -0.04 3.95 3.97 3dllC1 SER 73 HB3 -0.06 0.02 -0.23 -0.04 3.93 3.61 3dllC1 VAL 74 H -0.31 -0.05 0.08 -0.55 8.24 7.41 3dllC1 VAL 74 HA -0.12 0.08 0.37 -0.75 4.13 3.70 3dllC1 VAL 74 HB -0.12 0.04 0.19 -0.04 2.12 2.19 3dllC1 VAL 74 HG13 -0.34 -0.01 0.16 -0.04 0.97 0.74 3dllC1 VAL 74 HG23 -0.12 -0.04 -0.08 -0.04 0.95 0.67 3dllC1 PRO 75 HA -0.02 0.40 0.69 -0.51 4.44 4.99 3dllC1 PRO 75 HB2 -0.05 -0.00 -0.01 -0.04 2.28 2.17 3dllC1 PRO 75 HB3 -0.06 0.04 0.07 -0.04 2.02 2.03 3dllC1 PRO 75 HG2 -0.13 -0.01 0.01 -0.04 2.03 1.87 3dllC1 PRO 75 HG3 -0.10 0.07 -0.22 -0.04 2.03 1.74 3dllC1 PRO 75 HD2 -0.07 0.08 0.20 -0.04 3.68 3.85 3dllC1 PRO 75 HD3 -0.09 0.06 0.21 -0.04 3.65 3.78 3dllC1 THR 76 H 0.01 0.00 -0.18 -0.55 8.28 7.57 3dllC1 THR 76 HA 0.05 0.15 0.47 -0.75 4.39 4.31 3dllC1 THR 76 HB 0.10 0.02 0.09 -0.04 4.32 4.48 3dllC1 THR 76 HG23 0.05 -0.02 0.02 -0.04 1.22 1.23 3dllC1 PHE 77 H 0.20 0.08 -0.58 -0.55 8.34 7.49 3dllC1 PHE 77 HA -0.09 0.14 0.63 -0.75 4.62 4.55 3dllC1 PHE 77 HB2 -0.08 0.06 -0.28 -0.04 3.15 2.81 3dllC1 PHE 77 HB3 -0.08 0.09 -0.13 -0.04 3.06 2.90 3dllC1 PHE 77 HD2 -0.13 -0.01 -0.31 -0.04 7.28 6.79 3dllC1 PHE 77 HE2 -0.54 0.00 -0.12 -0.04 7.38 6.68 3dllC1 PHE 77 HZ -0.91 -0.01 -0.16 -0.04 7.32 6.19 3dllC1 VAL 78 H -0.01 0.17 0.04 -0.55 8.24 7.89 3dllC1 VAL 78 HA 0.02 0.23 0.98 -0.75 4.13 4.61 3dllC1 VAL 78 HB -0.05 -0.03 0.11 -0.04 2.12 2.11 3dllC1 VAL 78 HG13 -0.01 -0.01 -0.25 -0.04 0.97 0.66 3dllC1 VAL 78 HG23 -0.03 0.01 -0.06 -0.04 0.95 0.83 3dllC1 GLY 79 H 0.02 0.14 0.04 -0.55 8.43 8.08 3dllC1 GLY 79 HA2 0.01 0.00 0.30 -0.51 4.01 3.82 3dllC1 GLY 79 HA3 0.02 0.11 0.64 -0.51 4.01 4.26 3dllC1 GLY 80 H 0.02 0.04 -0.15 -0.55 8.43 7.79 3dllC1 GLY 80 HA2 0.00 0.18 0.75 -0.51 4.01 4.43 3dllC1 GLY 80 HA3 0.01 0.03 0.18 -0.51 4.01 3.72 3dllC1 GLY 81 H -0.03 0.52 0.02 -0.55 8.43 8.39 3dllC1 GLY 81 HA2 -0.03 0.22 0.61 -0.51 4.01 4.30 3dllC1 GLY 81 HA3 -0.05 -0.07 0.13 -0.51 4.01 3.51 3dllC1 VAL 82 H -0.02 0.59 0.05 -0.55 8.24 8.31 3dllC1 VAL 82 HA -0.01 0.10 0.60 -0.75 4.13 4.05 3dllC1 VAL 82 HB -0.00 -0.15 0.02 -0.04 2.12 1.94 3dllC1 VAL 82 HG13 0.01 0.04 -0.08 -0.04 0.97 0.89 3dllC1 VAL 82 HG23 -0.00 0.01 -0.18 -0.04 0.95 0.74 3dllC1 ALA 83 H -0.05 0.20 0.13 -0.55 8.40 8.14 3dllC1 ALA 83 HA -0.22 0.04 0.56 -0.75 4.34 3.96 3dllC1 ALA 83 HB3 -0.20 0.01 0.06 -0.04 1.41 1.24 3dllC1 PHE 84 H -0.48 0.07 0.09 -0.55 8.34 7.46 3dllC1 PHE 84 HA -0.00 0.00 0.31 -0.75 4.62 4.18 3dllC1 PHE 84 HB2 0.00 0.00 -0.14 -0.04 3.15 2.97 3dllC1 PHE 84 HB3 0.00 0.06 0.19 -0.04 3.06 3.27 3dllC1 PHE 84 HD2 0.00 0.03 0.04 -0.04 7.28 7.31 3dllC1 PHE 84 HE2 0.00 -0.00 0.02 -0.04 7.38 7.36 3dllC1 PHE 84 HZ 0.00 -0.00 0.02 -0.04 7.32 7.30 3dllC1 GLY 85 H 0.07 -0.05 -0.60 -0.55 8.43 7.31 3dllC1 GLY 85 HA2 0.06 0.09 0.44 -0.51 4.01 4.09 3dllC1 GLY 85 HA3 0.04 -0.06 0.30 -0.51 4.01 3.78 3dllC1 PRO 86 HA 0.02 0.14 0.85 -0.51 4.44 4.95 3dllC1 PRO 86 HB2 0.00 0.24 -0.02 -0.04 2.28 2.47 3dllC1 PRO 86 HB3 0.01 0.01 0.01 -0.04 2.02 2.00 3dllC1 PRO 86 HG2 0.01 -0.04 -0.12 -0.04 2.03 1.83 3dllC1 PRO 86 HG3 0.00 0.02 -0.05 -0.04 2.03 1.96 3dllC1 PRO 86 HD2 0.02 0.01 0.18 -0.04 3.68 3.85 3dllC1 PRO 86 HD3 0.02 0.16 0.07 -0.04 3.65 3.86 3dllC1 LYS 87 H 0.02 0.20 0.18 -0.55 8.42 8.26 3dllC1 LYS 87 HA 0.01 0.08 0.98 -0.75 4.32 4.63 3dllC1 LYS 87 HB2 0.02 -0.04 0.05 -0.04 1.87 1.86 3dllC1 LYS 87 HB3 0.02 0.13 0.03 -0.04 1.79 1.93 3dllC1 LYS 87 HG2 0.03 -0.05 -0.15 -0.04 1.46 1.24 3dllC1 LYS 87 HG3 0.02 -0.06 -0.00 -0.04 1.46 1.38 3dllC1 LYS 87 HD2 0.01 0.02 0.09 -0.04 1.69 1.77 3dllC1 LYS 87 HD3 0.01 0.03 0.18 -0.04 1.68 1.86 3dllC1 LYS 87 HE2 0.01 -0.08 0.03 -0.04 2.99 2.91 3dllC1 LYS 87 HE3 0.01 0.01 0.02 -0.04 2.99 2.99 3dllC1 PRO 88 HA 0.01 0.04 0.15 -0.51 4.44 4.12 3dllC1 PRO 88 HB2 0.01 -0.04 0.03 -0.04 2.28 2.23 3dllC1 PRO 88 HB3 0.01 0.13 0.09 -0.04 2.02 2.20 3dllC1 PRO 88 HG2 0.01 0.01 0.05 -0.04 2.03 2.06 3dllC1 PRO 88 HG3 0.00 0.07 -0.05 -0.04 2.03 2.02 3dllC1 PRO 88 HD2 0.01 0.07 0.17 -0.04 3.68 3.89 3dllC1 PRO 88 HD3 0.01 0.08 0.21 -0.04 3.65 3.91 3dllC1 ARG 89 H 0.01 0.33 0.26 -0.55 8.46 8.51 3dllC1 ARG 89 HA 0.02 0.01 0.41 -0.75 4.34 4.03 3dllC1 ARG 89 HB2 0.04 -0.03 0.15 -0.04 1.90 2.01 3dllC1 ARG 89 HB3 0.02 0.25 -0.11 -0.04 1.80 1.92 3dllC1 ARG 89 HG2 0.02 0.08 -0.16 -0.04 1.67 1.58 3dllC1 ARG 89 HG3 0.05 -0.07 -0.39 -0.04 1.67 1.22 3dllC1 ARG 89 HD2 0.07 0.06 -0.09 -0.04 3.22 3.22 3dllC1 ARG 89 HD3 0.03 -0.01 -0.06 -0.04 3.22 3.14 3dllC1 SER 90 H 0.04 0.16 0.19 -0.55 8.46 8.31 3dllC1 SER 90 HA 0.05 0.13 0.90 -0.75 4.49 4.82 3dllC1 SER 90 HB2 0.03 0.04 0.11 -0.04 3.95 4.09 3dllC1 SER 90 HB3 0.03 -0.00 0.14 -0.04 3.93 4.06 3dllC1 TYR 91 H 0.14 0.14 0.22 -0.55 8.29 8.24 3dllC1 TYR 91 HA 0.03 0.20 0.83 -0.75 4.56 4.88 3dllC1 TYR 91 HB2 -0.00 -0.02 -0.09 -0.04 3.06 2.90 3dllC1 TYR 91 HB3 -0.01 0.20 0.02 -0.04 2.98 3.14 3dllC1 TYR 91 HD2 0.01 -0.01 -0.00 -0.04 7.15 7.11 3dllC1 TYR 91 HE2 0.04 -0.00 -0.00 -0.04 6.85 6.84 3dllC1 ASP 92 H 0.07 -0.08 0.09 -0.55 8.40 7.94 3dllC1 ASP 92 HA -0.06 0.01 0.25 -0.75 4.63 4.07 3dllC1 ASP 92 HB2 0.00 0.00 0.17 -0.04 2.71 2.85 3dllC1 ASP 92 HB3 0.02 -0.02 0.03 -0.04 2.70 2.68 3dllC1 TYR 93 H -0.10 0.25 0.23 -0.55 8.29 8.11 3dllC1 TYR 93 HA 0.04 0.08 0.66 -0.75 4.56 4.58 3dllC1 TYR 93 HB2 -0.01 -0.04 0.05 -0.04 3.06 3.02 3dllC1 TYR 93 HB3 -0.12 0.16 -0.16 -0.04 2.98 2.82 3dllC1 TYR 93 HD2 -0.15 0.18 -0.16 -0.04 7.15 6.98 3dllC1 TYR 93 HE2 0.01 -0.02 -0.09 -0.04 6.85 6.71 3dllC1 THR 94 H 0.18 0.14 0.09 -0.55 8.28 8.14 3dllC1 THR 94 HA 0.21 0.13 0.77 -0.75 4.39 4.75 3dllC1 THR 94 HB -0.01 0.03 -0.08 -0.04 4.32 4.21 3dllC1 THR 94 HG23 0.10 0.01 -0.04 -0.04 1.22 1.24 3dllC1 LEU 95 H -0.70 0.17 0.18 -0.55 8.37 7.48 3dllC1 LEU 95 HA -0.22 0.14 0.53 -0.75 4.35 4.04 3dllC1 LEU 95 HB2 -2.31 0.06 0.11 -0.04 1.64 -0.54 3dllC1 LEU 95 HB3 -1.05 -0.04 -0.00 -0.04 1.64 0.50 3dllC1 LEU 95 HG -0.29 0.03 -0.08 -0.04 1.64 1.26 3dllC1 LEU 95 HD13 -0.40 -0.00 -0.12 -0.04 0.93 0.37 3dllC1 LEU 95 HD23 -0.16 0.00 -0.04 -0.04 0.89 0.66 3dllC1 PRO 96 HA -0.09 0.01 0.39 -0.51 4.44 4.23 3dllC1 PRO 96 HB2 -0.09 -0.06 0.11 -0.04 2.28 2.21 3dllC1 PRO 96 HB3 -0.06 0.03 0.07 -0.04 2.02 2.02 3dllC1 PRO 96 HG2 -0.04 0.06 0.09 -0.04 2.03 2.10 3dllC1 PRO 96 HG3 -0.04 0.08 0.11 -0.04 2.03 2.14 3dllC1 PRO 96 HD2 -0.09 0.07 0.19 -0.04 3.68 3.82 3dllC1 PRO 96 HD3 -0.03 0.32 0.26 -0.04 3.65 4.16 3dllC1 ARG 97 H -0.10 0.16 0.19 -0.55 8.46 8.16 3dllC1 ARG 97 HA -0.14 0.14 0.42 -0.75 4.34 4.01 3dllC1 ARG 97 HB2 -0.06 0.08 0.17 -0.04 1.90 2.04 3dllC1 ARG 97 HB3 -0.05 -0.09 0.19 -0.04 1.80 1.80 3dllC1 ARG 97 HG2 -0.05 -0.02 -0.19 -0.04 1.67 1.38 3dllC1 ARG 97 HG3 -0.06 0.03 -0.04 -0.04 1.67 1.56 3dllC1 ARG 97 HD2 -0.03 -0.00 0.02 -0.04 3.22 3.16 3dllC1 ARG 97 HD3 -0.03 0.03 -0.01 -0.04 3.22 3.17 3dllC1 GLN 98 H -0.06 0.15 -0.03 -0.55 8.47 7.99 3dllC1 GLN 98 HA -0.04 0.06 0.38 -0.75 4.36 4.00 3dllC1 GLN 98 HB2 -0.04 -0.01 0.05 -0.04 2.15 2.12 3dllC1 GLN 98 HB3 -0.03 0.06 0.02 -0.04 2.02 2.03 3dllC1 GLN 98 HG2 -0.03 0.02 0.08 -0.04 2.40 2.43 3dllC1 GLN 98 HG3 -0.03 -0.03 0.07 -0.04 2.39 2.36 3dllC1 GLN 98 HE21 -0.01 0.03 0.01 -0.04 6.97 6.96 3dllC1 GLN 98 HE22 -0.02 -0.00 0.03 -0.04 7.69 7.66 3dllC1 VAL 99 H -0.10 0.36 -0.61 -0.55 8.24 7.35 3dllC1 VAL 99 HA -0.06 0.07 0.60 -0.75 4.13 3.99 3dllC1 VAL 99 HB -0.15 0.16 -0.01 -0.04 2.12 2.07 3dllC1 VAL 99 HG13 -0.06 -0.01 -0.02 -0.04 0.97 0.85 3dllC1 VAL 99 HG23 -0.06 -0.03 -0.04 -0.04 0.95 0.78 3dllC1 ARG 100 H -0.18 0.47 0.06 -0.55 8.46 8.26 3dllC1 ARG 100 HA -0.20 0.02 0.48 -0.75 4.34 3.88 3dllC1 ARG 100 HB2 -0.21 0.06 0.12 -0.04 1.90 1.83 3dllC1 ARG 100 HB3 -0.24 -0.05 0.12 -0.04 1.80 1.60 3dllC1 ARG 100 HG2 -0.86 -0.05 -0.01 -0.04 1.67 0.71 3dllC1 ARG 100 HG3 -0.50 0.13 -0.23 -0.04 1.67 1.02 3dllC1 ARG 100 HD2 -0.71 -0.03 0.04 -0.04 3.22 2.48 3dllC1 ARG 100 HD3 -1.13 -0.13 0.08 -0.04 3.22 2.00 3dllC1 GLN 101 H -0.08 0.20 -0.72 -0.55 8.47 7.32 3dllC1 GLN 101 HA -0.03 0.09 0.55 -0.75 4.36 4.21 3dllC1 GLN 101 HB2 -0.03 0.02 0.24 -0.04 2.15 2.34 3dllC1 GLN 101 HB3 -0.02 -0.00 0.05 -0.04 2.02 2.00 3dllC1 GLN 101 HG2 -0.06 0.34 -0.15 -0.04 2.40 2.49 3dllC1 GLN 101 HG3 -0.03 -0.08 0.01 -0.04 2.39 2.25 3dllC1 GLN 101 HE21 -0.02 0.01 -0.04 -0.04 6.97 6.88 3dllC1 GLN 101 HE22 -0.02 -0.03 -0.04 -0.04 7.69 7.55 3dllC1 LEU 102 H -0.03 0.62 0.15 -0.55 8.37 8.55 3dllC1 LEU 102 HA -0.01 -0.02 0.31 -0.75 4.35 3.87 3dllC1 LEU 102 HB2 -0.02 0.10 0.24 -0.04 1.64 1.91 3dllC1 LEU 102 HB3 -0.03 0.05 0.14 -0.04 1.64 1.77 3dllC1 LEU 102 HG -0.00 -0.02 0.06 -0.04 1.64 1.63 3dllC1 LEU 102 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.86 3dllC1 LEU 102 HD23 0.00 -0.01 -0.07 -0.04 0.89 0.77 3dllC1 GLY 103 H -0.03 0.13 -1.24 -0.55 8.43 6.74 3dllC1 GLY 103 HA2 0.01 0.04 0.27 -0.51 4.01 3.82 3dllC1 GLY 103 HA3 -0.00 -0.01 0.29 -0.51 4.01 3.78 3dllC1 LEU 104 H 0.03 0.27 0.07 -0.55 8.37 8.18 3dllC1 LEU 104 HA 0.05 0.03 0.39 -0.75 4.35 4.06 3dllC1 LEU 104 HB2 0.04 -0.03 -0.02 -0.04 1.64 1.59 3dllC1 LEU 104 HB3 0.05 -0.09 0.06 -0.04 1.64 1.62 3dllC1 LEU 104 HG 0.02 0.04 -0.17 -0.04 1.64 1.50 3dllC1 LEU 104 HD13 0.04 0.00 -0.11 -0.04 0.93 0.82 3dllC1 LEU 104 HD23 0.02 0.02 0.10 -0.04 0.89 0.99 3dllC1 ALA 105 H 0.01 0.36 -0.52 -0.55 8.40 7.71 3dllC1 ALA 105 HA 0.01 0.01 0.29 -0.75 4.34 3.91 3dllC1 ALA 105 HB3 0.01 0.10 -0.00 -0.04 1.41 1.47 3dllC1 MET 106 H 0.02 0.71 -0.26 -0.55 8.47 8.39 3dllC1 MET 106 HA 0.02 0.07 0.37 -0.75 4.52 4.23 3dllC1 MET 106 HB2 0.02 0.06 0.08 -0.04 2.15 2.27 3dllC1 MET 106 HB3 0.03 0.10 0.01 -0.04 2.03 2.13 3dllC1 MET 106 HG2 0.03 -0.05 -0.08 -0.04 2.63 2.49 3dllC1 MET 106 HG3 0.02 0.07 0.10 -0.04 2.56 2.71 3dllC1 MET 106 HE3 0.01 0.05 -0.20 -0.04 2.10 1.92 3dllC1 ALA 107 H 0.04 0.04 -0.30 -0.55 8.40 7.63 3dllC1 ALA 107 HA 0.05 0.06 0.47 -0.75 4.34 4.16 3dllC1 ALA 107 HB3 0.05 -0.05 0.11 -0.04 1.41 1.49 3dllC1 ILE 108 H 0.03 0.61 0.03 -0.55 8.25 8.38 3dllC1 ILE 108 HA 0.03 -0.02 0.26 -0.75 4.18 3.69 3dllC1 ILE 108 HB 0.02 0.07 0.09 -0.04 1.89 2.03 3dllC1 ILE 108 HG12 0.03 0.19 -0.10 -0.04 1.49 1.57 3dllC1 ILE 108 HG13 0.02 -0.01 -0.13 -0.04 1.21 1.05 3dllC1 ILE 108 HG23 0.02 -0.01 -0.06 -0.04 0.93 0.85 3dllC1 ILE 108 HD13 0.03 -0.03 -0.10 -0.04 0.88 0.73 3dllC1 ALA 109 H 0.02 0.56 -0.16 -0.55 8.40 8.28 3dllC1 ALA 109 HA 0.02 -0.01 0.14 -0.75 4.34 3.73 3dllC1 ALA 109 HB3 0.02 -0.01 0.01 -0.04 1.41 1.38 3dllC1 SER 110 H 0.03 0.45 -0.48 -0.55 8.46 7.91 3dllC1 SER 110 HA 0.02 -0.03 0.37 -0.75 4.49 4.09 3dllC1 SER 110 HB2 0.03 0.08 0.19 -0.04 3.95 4.21 3dllC1 SER 110 HB3 0.03 -0.09 0.02 -0.04 3.93 3.85 3dllC1 ARG 111 H 0.03 0.60 -0.04 -0.55 8.46 8.50 3dllC1 ARG 111 HA 0.03 0.04 0.42 -0.75 4.34 4.07 3dllC1 ARG 111 HB2 0.03 0.09 0.12 -0.04 1.90 2.10 3dllC1 ARG 111 HB3 0.03 -0.02 -0.17 -0.04 1.80 1.60 3dllC1 ARG 111 HG2 0.04 -0.03 -0.08 -0.04 1.67 1.56 3dllC1 ARG 111 HG3 0.04 -0.08 -0.15 -0.04 1.67 1.44 3dllC1 ARG 111 HD2 0.04 -0.05 -0.17 -0.04 3.22 2.99 3dllC1 ARG 111 HD3 0.03 -0.11 0.02 -0.04 3.22 3.12 3dllC1 GLN 112 H 0.02 0.72 -0.13 -0.55 8.47 8.53 3dllC1 GLN 112 HA 0.02 -0.04 0.24 -0.75 4.36 3.82 3dllC1 GLN 112 HB2 0.02 0.05 -0.09 -0.04 2.15 2.09 3dllC1 GLN 112 HB3 0.02 -0.02 0.06 -0.04 2.02 2.03 3dllC1 GLN 112 HG2 0.02 0.35 -0.19 -0.04 2.40 2.54 3dllC1 GLN 112 HG3 0.02 -0.05 -0.20 -0.04 2.39 2.11 3dllC1 GLN 112 HE21 0.03 -0.03 0.06 -0.04 6.97 6.98 3dllC1 GLN 112 HE22 0.03 0.07 -0.02 -0.04 7.69 7.73 3dllC1 GLU 113 H 0.02 0.22 -1.65 -0.55 8.60 6.65 3dllC1 GLU 113 HA 0.01 0.05 0.69 -0.75 4.29 4.29 3dllC1 GLU 113 HB2 0.01 0.21 0.06 -0.04 2.09 2.33 3dllC1 GLU 113 HB3 0.01 -0.18 0.12 -0.04 1.99 1.90 3dllC1 GLU 113 HG2 0.01 -0.15 -0.05 -0.04 2.34 2.11 3dllC1 GLU 113 HG3 0.02 0.78 0.21 -0.04 2.34 3.30 3dllC1 GLY 114 H 0.01 0.75 0.02 -0.55 8.43 8.67 3dllC1 GLY 114 HA2 0.01 0.05 0.56 -0.51 4.01 4.12 3dllC1 GLY 114 HA3 0.01 -0.06 0.43 -0.51 4.01 3.88 3dllC1 GLY 115 H 0.01 0.14 0.19 -0.55 8.43 8.23 3dllC1 GLY 115 HA2 0.01 0.09 0.53 -0.51 4.01 4.13 3dllC1 GLY 115 HA3 0.02 -0.01 0.47 -0.51 4.01 3.98 3dllC1 LYS 116 H 0.02 0.36 0.08 -0.55 8.42 8.32 3dllC1 LYS 116 HA 0.03 0.13 0.69 -0.75 4.32 4.41 3dllC1 LYS 116 HB2 0.03 -0.11 0.11 -0.04 1.87 1.85 3dllC1 LYS 116 HB3 0.02 -0.03 -0.31 -0.04 1.79 1.44 3dllC1 LYS 116 HG2 0.02 0.15 -0.03 -0.04 1.46 1.55 3dllC1 LYS 116 HG3 0.02 -0.06 -0.19 -0.04 1.46 1.19 3dllC1 LYS 116 HD2 0.02 -0.06 -0.02 -0.04 1.69 1.59 3dllC1 LYS 116 HD3 0.02 -0.07 0.05 -0.04 1.68 1.64 3dllC1 LYS 116 HE2 0.01 0.05 -0.09 -0.04 2.99 2.93 3dllC1 LYS 116 HE3 0.01 -0.14 -0.12 -0.04 2.99 2.70 3dllC1 LEU 117 H 0.03 0.19 0.18 -0.55 8.37 8.23 3dllC1 LEU 117 HA 0.03 0.03 0.31 -0.75 4.35 3.97 3dllC1 LEU 117 HB2 0.04 0.08 0.35 -0.04 1.64 2.07 3dllC1 LEU 117 HB3 0.05 0.06 -0.59 -0.04 1.64 1.12 3dllC1 LEU 117 HG 0.09 0.02 0.05 -0.04 1.64 1.76 3dllC1 LEU 117 HD13 0.09 -0.01 -0.06 -0.04 0.93 0.92 3dllC1 LEU 117 HD23 0.10 -0.02 -0.41 -0.04 0.89 0.52 3dllC1 VAL 118 H 0.05 0.23 0.07 -0.55 8.24 8.05 3dllC1 VAL 118 HA 0.07 0.10 0.65 -0.75 4.13 4.19 3dllC1 VAL 118 HB 0.05 -0.15 0.24 -0.04 2.12 2.22 3dllC1 VAL 118 HG13 0.04 0.02 -0.22 -0.04 0.97 0.77 3dllC1 VAL 118 HG23 0.04 -0.04 -0.28 -0.04 0.95 0.63 3dllC1 ALA 119 H 0.08 0.45 0.28 -0.55 8.40 8.66 3dllC1 ALA 119 HA 0.12 -0.28 0.47 -0.75 4.34 3.89 3dllC1 ALA 119 HB3 0.27 0.05 0.04 -0.04 1.41 1.73 3dllC1 VAL 120 H 0.17 0.08 -0.01 -0.55 8.24 7.93 3dllC1 VAL 120 HA 0.07 0.15 0.72 -0.75 4.13 4.32 3dllC1 VAL 120 HB 0.07 0.42 0.20 -0.04 2.12 2.77 3dllC1 VAL 120 HG13 0.04 -0.02 0.02 -0.04 0.97 0.97 3dllC1 VAL 120 HG23 0.05 -0.08 -0.26 -0.04 0.95 0.62 3dllC1 ASP 121 H 0.08 0.12 -0.05 -0.55 8.40 8.00 3dllC1 ASP 121 HA 0.07 -0.03 0.29 -0.75 4.63 4.21 3dllC1 ASP 121 HB2 0.06 -0.03 -0.10 -0.04 2.71 2.60 3dllC1 ASP 121 HB3 0.09 0.19 0.05 -0.04 2.70 2.99 3dllC1 GLY 122 H 0.10 0.11 -0.02 -0.55 8.43 8.07 3dllC1 GLY 122 HA2 0.43 0.12 0.58 -0.51 4.01 4.63 3dllC1 GLY 122 HA3 0.82 0.06 0.26 -0.51 4.01 4.64 3dllC1 PHE 123 H 0.35 0.25 0.13 -0.55 8.34 8.52 3dllC1 PHE 123 HA 0.08 -0.01 0.24 -0.75 4.62 4.18 3dllC1 PHE 123 HB2 0.07 0.08 0.12 -0.04 3.15 3.37 3dllC1 PHE 123 HB3 0.09 -0.10 0.20 -0.04 3.06 3.21 3dllC1 PHE 123 HD2 0.05 -0.05 -0.02 -0.04 7.28 7.22 3dllC1 PHE 123 HE2 0.03 -0.00 -0.06 -0.04 7.38 7.31 3dllC1 PHE 123 HZ 0.03 0.02 -0.07 -0.04 7.32 7.26 3dllC1 ASP 124 H 0.33 0.11 0.00 -0.55 8.40 8.29 3dllC1 ASP 124 HA -0.00 0.04 0.30 -0.75 4.63 4.22 3dllC1 ASP 124 HB2 0.14 0.08 -0.05 -0.04 2.71 2.85 3dllC1 ASP 124 HB3 0.17 0.00 -0.01 -0.04 2.70 2.82 3dllC1 ILE 125 H 0.03 0.15 0.20 -0.55 8.25 8.07 3dllC1 ILE 125 HA -0.03 -0.10 0.20 -0.75 4.18 3.49 3dllC1 ILE 125 HB -0.13 -0.10 0.18 -0.04 1.89 1.80 3dllC1 ILE 125 HG12 -0.07 0.13 0.10 -0.04 1.49 1.61 3dllC1 ILE 125 HG13 -0.16 -0.01 0.07 -0.04 1.21 1.07 3dllC1 ILE 125 HG23 -0.06 -0.04 -0.32 -0.04 0.93 0.48 3dllC1 ILE 125 HD13 0.04 -0.03 -0.06 -0.04 0.88 0.79 3dllC1 ALA 126 H -0.31 0.16 -0.18 -0.55 8.40 7.52 3dllC1 ALA 126 HA -0.25 -0.16 0.24 -0.75 4.34 3.42 3dllC1 ALA 126 HB3 -0.52 0.07 -0.11 -0.04 1.41 0.81 3dllC1 ASP 127 H -0.03 0.01 -0.02 -0.55 8.40 7.81 3dllC1 ASP 127 HA -0.02 -0.12 0.34 -0.75 4.63 4.08 3dllC1 ASP 127 HB2 -0.01 -0.01 0.01 -0.04 2.71 2.66 3dllC1 ASP 127 HB3 0.01 -0.02 -0.00 -0.04 2.70 2.64 3dllC1 ALA 128 H -0.05 -0.01 -0.02 -0.55 8.40 7.77 3dllC1 ALA 128 HA -0.07 0.10 0.25 -0.75 4.34 3.86 3dllC1 ALA 128 HB3 -0.04 0.01 -0.06 -0.04 1.41 1.27 3dllC1 LYS 129 H -0.03 0.13 0.28 -0.55 8.42 8.24 3dllC1 LYS 129 HA -0.01 0.00 0.50 -0.75 4.32 4.05 3dllC1 LYS 129 HB2 -0.03 0.11 -0.51 -0.04 1.87 1.41 3dllC1 LYS 129 HB3 0.00 -0.40 0.00 -0.04 1.79 1.35 3dllC1 LYS 129 HG2 -0.03 0.25 0.19 -0.04 1.46 1.83 3dllC1 LYS 129 HG3 -0.04 0.39 0.12 -0.04 1.46 1.88 3dllC1 LYS 129 HD2 -0.01 -0.12 0.14 -0.04 1.69 1.67 3dllC1 LYS 129 HD3 -0.01 0.00 0.09 -0.04 1.68 1.72 3dllC1 LYS 129 HE2 -0.01 0.15 0.07 -0.04 2.99 3.16 3dllC1 LYS 129 HE3 0.01 -0.36 0.07 -0.04 2.99 2.66 3dllC1 THR 130 H -0.01 1.02 0.46 -0.55 8.28 9.20 3dllC1 THR 130 HA -0.01 0.11 0.39 -0.75 4.39 4.13 3dllC1 THR 130 HB -0.03 0.30 0.06 -0.04 4.32 4.60 3dllC1 THR 130 HG23 -0.03 -0.00 -0.12 -0.04 1.22 1.02 3dllC1 LYS 131 H 0.02 1.05 0.07 -0.55 8.42 9.01 3dllC1 LYS 131 HA 0.07 0.06 0.40 -0.75 4.32 4.09 3dllC1 LYS 131 HB2 0.02 0.08 0.18 -0.04 1.87 2.11 3dllC1 LYS 131 HB3 0.02 -0.07 0.13 -0.04 1.79 1.83 3dllC1 LYS 131 HG2 0.04 -0.00 -0.16 -0.04 1.46 1.30 3dllC1 LYS 131 HG3 0.03 0.01 0.03 -0.04 1.46 1.49 3dllC1 LYS 131 HD2 0.02 0.01 0.04 -0.04 1.69 1.72 3dllC1 LYS 131 HD3 0.02 0.00 0.03 -0.04 1.68 1.69 3dllC1 LYS 131 HE2 0.02 -0.00 -0.03 -0.04 2.99 2.94 3dllC1 LYS 131 HE3 0.02 0.00 -0.01 -0.04 2.99 2.97 3dllC1 ASN 132 H 0.04 0.17 -0.21 -0.55 8.53 7.98 3dllC1 ASN 132 HA 0.05 0.03 0.24 -0.75 4.76 4.33 3dllC1 ASN 132 HB2 0.01 0.00 0.10 -0.04 2.88 2.95 3dllC1 ASN 132 HB3 0.01 0.07 -0.04 -0.04 2.79 2.79 3dllC1 ASN 132 HD21 0.02 -0.01 -0.01 -0.04 7.03 6.99 3dllC1 ASN 132 HD22 0.02 -0.06 0.01 -0.04 7.74 7.67 3dllC1 PHE 133 H 0.18 0.06 -1.02 -0.55 8.34 7.01 3dllC1 PHE 133 HA -0.02 -0.02 0.50 -0.75 4.62 4.33 3dllC1 PHE 133 HB2 -0.12 -0.02 0.18 -0.04 3.15 3.15 3dllC1 PHE 133 HB3 -0.05 0.25 0.34 -0.04 3.06 3.55 3dllC1 PHE 133 HD2 -0.18 -0.05 0.01 -0.04 7.28 7.02 3dllC1 PHE 133 HE2 -0.11 -0.06 -0.04 -0.04 7.38 7.12 3dllC1 PHE 133 HZ 0.02 -0.04 -0.07 -0.04 7.32 7.18 3dllC1 ILE 134 H 0.29 0.73 0.18 -0.55 8.25 8.90 3dllC1 ILE 134 HA 0.07 -0.05 0.31 -0.75 4.18 3.75 3dllC1 ILE 134 HB 0.10 0.04 0.07 -0.04 1.89 2.05 3dllC1 ILE 134 HG12 0.15 0.17 0.37 -0.04 1.49 2.13 3dllC1 ILE 134 HG13 0.12 -0.10 0.03 -0.04 1.21 1.22 3dllC1 ILE 134 HG23 0.20 -0.02 -0.01 -0.04 0.93 1.06 3dllC1 ILE 134 HD13 0.35 -0.08 -0.04 -0.04 0.88 1.08 3dllC1 SER 135 H 0.05 0.37 -0.60 -0.55 8.46 7.73 3dllC1 SER 135 HA 0.03 -0.04 0.27 -0.75 4.49 3.99 3dllC1 SER 135 HB2 0.04 -0.08 0.01 -0.04 3.95 3.88 3dllC1 SER 135 HB3 0.06 0.57 0.19 -0.04 3.93 4.72 3dllC1 TRP 136 H 0.15 0.52 0.09 -0.55 7.97 8.19 3dllC1 TRP 136 HA -0.08 -0.10 0.31 -0.75 4.62 3.99 3dllC1 TRP 136 HB2 -0.09 -0.10 0.13 -0.04 3.23 3.13 3dllC1 TRP 136 HB3 -0.29 0.20 0.24 -0.04 3.23 3.35 3dllC1 TRP 136 HD1 -0.25 0.10 -0.34 -0.04 7.22 6.69 3dllC1 TRP 136 HE1 -0.03 0.02 -0.10 -0.04 10.20 10.05 3dllC1 TRP 136 HE3 -0.01 -0.03 -0.10 -0.04 7.59 7.41 3dllC1 TRP 136 HZ2 0.02 0.04 -0.05 -0.04 7.44 7.41 3dllC1 TRP 136 HZ3 0.04 -0.23 -0.06 -0.04 7.13 6.83 3dllC1 TRP 136 HH2 0.03 -0.16 -0.04 -0.04 7.19 6.99 3dllC1 ALA 137 H 0.00 0.42 -0.32 -0.55 8.40 7.96 3dllC1 ALA 137 HA 0.28 -0.14 0.25 -0.75 4.34 3.98 3dllC1 ALA 137 HB3 -0.11 0.06 0.04 -0.04 1.41 1.36 3dllC1 LYS 138 H 0.00 0.38 0.06 -0.55 8.42 8.31 3dllC1 LYS 138 HA -0.03 0.06 0.18 -0.75 4.32 3.78 3dllC1 LYS 138 HB2 -0.01 -0.05 0.16 -0.04 1.87 1.92 3dllC1 LYS 138 HB3 -0.02 -0.09 -0.01 -0.04 1.79 1.63 3dllC1 LYS 138 HG2 0.00 -0.04 0.03 -0.04 1.46 1.41 3dllC1 LYS 138 HG3 0.02 0.19 0.10 -0.04 1.46 1.73 3dllC1 LYS 138 HD2 0.01 -0.03 0.01 -0.04 1.69 1.64 3dllC1 LYS 138 HD3 0.01 -0.07 -0.02 -0.04 1.68 1.57 3dllC1 LYS 138 HE2 0.05 -0.03 -0.05 -0.04 2.99 2.92 3dllC1 LYS 138 HE3 0.06 0.08 -0.19 -0.04 2.99 2.90 3dllC1 GLN 139 H -0.06 0.23 -0.14 -0.55 8.47 7.97 3dllC1 GLN 139 HA -0.08 -0.06 0.33 -0.75 4.36 3.80 3dllC1 GLN 139 HB2 -0.22 0.05 0.09 -0.04 2.15 2.03 3dllC1 GLN 139 HB3 -0.12 -0.09 0.05 -0.04 2.02 1.82 3dllC1 GLN 139 HG2 -0.06 0.29 -0.18 -0.04 2.40 2.42 3dllC1 GLN 139 HG3 -0.07 -0.11 -0.07 -0.04 2.39 2.10 3dllC1 GLN 139 HE21 -0.03 -0.03 -0.02 -0.04 6.97 6.85 3dllC1 GLN 139 HE22 -0.05 -0.00 0.01 -0.04 7.69 7.60 3dllC1 ASN 140 H -0.26 0.69 -0.01 -0.55 8.53 8.40 3dllC1 ASN 140 HA -0.22 -0.01 0.40 -0.75 4.76 4.18 3dllC1 ASN 140 HB2 -0.26 0.06 0.05 -0.04 2.88 2.69 3dllC1 ASN 140 HB3 -0.21 -0.07 0.17 -0.04 2.79 2.65 3dllC1 ASN 140 HD21 -0.87 -0.09 -0.03 -0.04 7.03 5.99 3dllC1 ASN 140 HD22 -0.43 0.05 0.01 -0.04 7.74 7.33 3dllC1 GLY 141 H -0.08 0.53 -0.89 -0.55 8.43 7.44 3dllC1 GLY 141 HA2 -0.05 -0.04 0.33 -0.51 4.01 3.74 3dllC1 GLY 141 HA3 -0.04 -0.00 0.49 -0.51 4.01 3.95 3dllC1 LEU 142 H -0.02 0.34 -0.76 -0.55 8.37 7.38 3dllC1 LEU 142 HA -0.00 0.01 0.51 -0.75 4.35 4.11 3dllC1 LEU 142 HB2 0.07 0.02 -0.01 -0.04 1.64 1.68 3dllC1 LEU 142 HB3 0.06 -0.14 -0.08 -0.04 1.64 1.45 3dllC1 LEU 142 HG 0.11 0.16 -0.09 -0.04 1.64 1.77 3dllC1 LEU 142 HD13 0.19 -0.03 -0.11 -0.04 0.93 0.94 3dllC1 LEU 142 HD23 0.06 0.00 -0.10 -0.04 0.89 0.81 3dllC1 ASP 143 H -0.06 0.24 0.18 -0.55 8.40 8.20 3dllC1 ASP 143 HA -0.08 0.11 0.34 -0.75 4.63 4.25 3dllC1 ASP 143 HB2 -0.15 -0.11 -0.09 -0.04 2.71 2.32 3dllC1 ASP 143 HB3 -0.11 0.00 0.03 -0.04 2.70 2.58 3dllC1 GLY 144 H -0.12 -0.02 -0.42 -0.55 8.43 7.32 3dllC1 GLY 144 HA2 -0.25 0.03 0.21 -0.51 4.01 3.49 3dllC1 GLY 144 HA3 -0.53 0.08 0.34 -0.51 4.01 3.40 3dllC1 THR 145 H -0.32 -0.26 0.05 -0.55 8.28 7.20 3dllC1 THR 145 HA -0.75 0.14 0.56 -0.75 4.39 3.58 3dllC1 THR 145 HB -0.20 -0.05 -0.10 -0.04 4.32 3.93 3dllC1 THR 145 HG23 -0.17 -0.00 -0.04 -0.04 1.22 0.96 3dllC1 GLU 146 H -0.15 -0.26 0.15 -0.55 8.60 7.81 3dllC1 GLU 146 HA -0.02 0.16 0.87 -0.75 4.29 4.54 3dllC1 GLU 146 HB2 -0.00 -0.00 0.04 -0.04 2.09 2.08 3dllC1 GLU 146 HB3 0.01 0.06 0.13 -0.04 1.99 2.14 3dllC1 GLU 146 HG2 -0.06 -0.10 0.02 -0.04 2.34 2.16 3dllC1 GLU 146 HG3 -0.03 0.08 0.00 -0.04 2.34 2.36 3dllC1 LYS 147 H 0.06 0.05 0.26 -0.55 8.42 8.25 3dllC1 LYS 147 HA 0.21 0.45 0.59 -0.75 4.32 4.82 3dllC1 LYS 147 HB2 0.10 -0.10 0.32 -0.04 1.87 2.15 3dllC1 LYS 147 HB3 0.29 0.04 0.12 -0.04 1.79 2.21 3dllC1 LYS 147 HG2 0.16 0.07 0.09 -0.04 1.46 1.74 3dllC1 LYS 147 HG3 0.07 -0.04 0.12 -0.04 1.46 1.57 3dllC1 LYS 147 HD2 -0.08 0.06 0.02 -0.04 1.69 1.65 3dllC1 LYS 147 HD3 -0.32 0.01 -0.08 -0.04 1.68 1.24 3dllC1 LYS 147 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.94 3dllC1 LYS 147 HE3 -0.01 -0.04 0.00 -0.04 2.99 2.90 3dllC1 VAL 148 H 0.15 0.73 0.38 -0.55 8.24 8.96 3dllC1 VAL 148 HA 0.05 0.07 0.66 -0.75 4.13 4.15 3dllC1 VAL 148 HB 0.13 0.06 -0.15 -0.04 2.12 2.12 3dllC1 VAL 148 HG13 0.07 -0.06 -0.26 -0.04 0.97 0.68 3dllC1 VAL 148 HG23 0.10 0.09 -0.23 -0.04 0.95 0.87 3dllC1 LEU 149 H -0.05 0.15 -0.07 -0.55 8.37 7.85 3dllC1 LEU 149 HA -0.22 0.41 0.84 -0.75 4.35 4.61 3dllC1 LEU 149 HB2 -0.52 0.12 -0.15 -0.04 1.64 1.04 3dllC1 LEU 149 HB3 -0.11 0.01 0.14 -0.04 1.64 1.64 3dllC1 LEU 149 HG -0.06 -0.12 -0.21 -0.04 1.64 1.20 3dllC1 LEU 149 HD13 -0.13 0.04 -0.12 -0.04 0.93 0.67 3dllC1 LEU 149 HD23 -0.02 -0.01 -0.23 -0.04 0.89 0.58 3dllC1 LEU 150 H -0.06 0.30 0.00 -0.55 8.37 8.07 3dllC1 LEU 150 HA 0.01 0.11 0.74 -0.75 4.35 4.45 3dllC1 LEU 150 HB2 -0.06 -0.04 0.18 -0.04 1.64 1.68 3dllC1 LEU 150 HB3 -0.04 -0.04 -0.00 -0.04 1.64 1.52 3dllC1 LEU 150 HG 0.07 0.00 -0.08 -0.04 1.64 1.59 3dllC1 LEU 150 HD13 0.07 -0.03 -0.17 -0.04 0.93 0.75 3dllC1 LEU 150 HD23 0.04 0.00 -0.05 -0.04 0.89 0.84 3dllC1 VAL 151 H -0.00 0.71 0.33 -0.55 8.24 8.73 3dllC1 VAL 151 HA -0.02 0.28 0.84 -0.75 4.13 4.48 3dllC1 VAL 151 HB 0.01 -0.09 0.16 -0.04 2.12 2.16 3dllC1 VAL 151 HG13 0.00 -0.03 -0.07 -0.04 0.97 0.84 3dllC1 VAL 151 HG23 -0.01 0.03 -0.09 -0.04 0.95 0.85 3dllC1 THR 152 H -0.02 0.79 0.37 -0.55 8.28 8.87 3dllC1 THR 152 HA -0.00 -0.12 0.59 -0.75 4.39 4.10 3dllC1 THR 152 HB -0.01 -0.16 -0.11 -0.04 4.32 3.99 3dllC1 THR 152 HG23 -0.06 0.09 -0.14 -0.04 1.22 1.07 3dllC1 ASP 153 H -0.00 0.01 0.04 -0.55 8.40 7.90 3dllC1 ASP 153 HA -0.01 0.08 0.54 -0.75 4.63 4.48 3dllC1 ASP 153 HB2 -0.00 0.01 0.17 -0.04 2.71 2.86 3dllC1 ASP 153 HB3 -0.01 -0.07 0.24 -0.04 2.70 2.82 3dllC1 ASP 154 H -0.01 0.07 0.09 -0.55 8.40 8.00 3dllC1 ASP 154 HA -0.01 -0.05 0.41 -0.75 4.63 4.22 3dllC1 ASP 154 HB2 -0.02 -0.05 -0.08 -0.04 2.71 2.52 3dllC1 ASP 154 HB3 -0.00 0.01 -0.01 -0.04 2.70 2.65 3dllC1 GLU 155 H -0.02 0.09 0.06 -0.55 8.60 8.19 3dllC1 GLU 155 HA -0.04 0.19 0.39 -0.75 4.29 4.07 3dllC1 GLU 155 HB2 -0.02 -0.02 0.22 -0.04 2.09 2.23 3dllC1 GLU 155 HB3 -0.03 0.03 0.19 -0.04 1.99 2.13 3dllC1 GLU 155 HG2 -0.02 0.07 0.05 -0.04 2.34 2.40 3dllC1 GLU 155 HG3 -0.03 0.08 0.00 -0.04 2.34 2.35 3dllC1 ASN 156 H -0.03 0.16 0.09 -0.55 8.53 8.20 3dllC1 ASN 156 HA -0.06 0.03 0.33 -0.75 4.76 4.30 3dllC1 ASN 156 HB2 -0.02 -0.01 -0.04 -0.04 2.88 2.77 3dllC1 ASN 156 HB3 -0.04 -0.06 -0.03 -0.04 2.79 2.63 3dllC1 ASN 156 HD21 0.00 0.09 0.04 -0.04 7.03 7.12 3dllC1 ASN 156 HD22 0.01 0.02 0.01 -0.04 7.74 7.73 3dllC1 THR 157 H -0.05 -0.06 -0.38 -0.55 8.28 7.23 3dllC1 THR 157 HA -0.12 -0.01 0.36 -0.75 4.39 3.88 3dllC1 THR 157 HB -0.13 -0.03 0.03 -0.04 4.32 4.15 3dllC1 THR 157 HG23 -0.04 -0.06 -0.07 -0.04 1.22 1.01 3dllC1 ARG 158 H -0.10 0.53 0.07 -0.55 8.46 8.41 3dllC1 ARG 158 HA -0.20 0.07 0.31 -0.75 4.34 3.77 3dllC1 ARG 158 HB2 -0.11 -0.05 -0.08 -0.04 1.90 1.62 3dllC1 ARG 158 HB3 -0.10 0.12 0.07 -0.04 1.80 1.85 3dllC1 ARG 158 HG2 -0.07 0.42 0.23 -0.04 1.67 2.20 3dllC1 ARG 158 HG3 -0.09 -0.19 -0.13 -0.04 1.67 1.22 3dllC1 ARG 158 HD2 -0.05 -0.14 -0.10 -0.04 3.22 2.88 3dllC1 ARG 158 HD3 -0.07 0.00 -0.13 -0.04 3.22 2.99 3dllC1 ARG 159 H -0.10 0.07 -0.49 -0.55 8.46 7.38 3dllC1 ARG 159 HA -0.11 0.01 0.23 -0.75 4.34 3.73 3dllC1 ARG 159 HB2 -0.07 -0.12 -0.08 -0.04 1.90 1.58 3dllC1 ARG 159 HB3 -0.09 0.15 -0.05 -0.04 1.80 1.77 3dllC1 ARG 159 HG2 -0.08 0.03 -0.15 -0.04 1.67 1.43 3dllC1 ARG 159 HG3 -0.06 0.02 0.00 -0.04 1.67 1.59 3dllC1 ARG 159 HD2 -0.05 -0.07 0.01 -0.04 3.22 3.08 3dllC1 ARG 159 HD3 -0.06 -0.09 0.02 -0.04 3.22 3.05 3dllC1 ALA 160 H -0.20 0.42 -0.96 -0.55 8.40 7.12 3dllC1 ALA 160 HA -0.20 -0.05 0.66 -0.75 4.34 4.00 3dllC1 ALA 160 HB3 -0.18 0.05 0.24 -0.04 1.41 1.48 3dllC1 ALA 161 H -0.25 0.29 -0.11 -0.55 8.40 7.78 3dllC1 ALA 161 HA -0.48 -0.06 0.44 -0.75 4.34 3.48 3dllC1 ALA 161 HB3 -0.37 0.05 0.12 -0.04 1.41 1.16 3dllC1 ARG 162 H -0.22 0.12 0.15 -0.55 8.46 7.97 3dllC1 ARG 162 HA -0.14 0.20 0.74 -0.75 4.34 4.39 3dllC1 ARG 162 HB2 -0.11 0.04 0.09 -0.04 1.90 1.88 3dllC1 ARG 162 HB3 -0.13 -0.05 0.09 -0.04 1.80 1.67 3dllC1 ARG 162 HG2 -0.13 -0.02 -0.00 -0.04 1.67 1.49 3dllC1 ARG 162 HG3 -0.10 0.03 0.13 -0.04 1.67 1.69 3dllC1 ARG 162 HD2 -0.07 0.01 0.03 -0.04 3.22 3.14 3dllC1 ARG 162 HD3 -0.08 -0.02 -0.00 -0.04 3.22 3.08 3dllC1 ASN 163 H -0.27 -0.06 -0.08 -0.55 8.53 7.58 3dllC1 ASN 163 HA -0.35 0.16 0.75 -0.75 4.76 4.55 3dllC1 ASN 163 HB2 -0.80 0.02 0.07 -0.04 2.88 2.14 3dllC1 ASN 163 HB3 -0.31 -0.05 0.05 -0.04 2.79 2.45 3dllC1 ASN 163 HD21 -0.18 -0.04 -0.03 -0.04 7.03 6.74 3dllC1 ASN 163 HD22 -2.38 0.05 -0.12 -0.04 7.74 5.25 3dllC1 VAL 164 H -0.71 0.08 0.13 -0.55 8.24 7.19 3dllC1 VAL 164 HA -0.24 0.12 0.24 -0.75 4.13 3.49 3dllC1 VAL 164 HB -0.61 0.06 0.01 -0.04 2.12 1.54 3dllC1 VAL 164 HG13 -0.01 0.01 0.08 -0.04 0.97 1.00 3dllC1 VAL 164 HG23 -0.81 0.01 0.09 -0.04 0.95 0.19 3dllC1 SER 165 H 0.27 0.11 0.04 -0.55 8.46 8.33 3dllC1 SER 165 HA 0.27 0.10 0.12 -0.75 4.49 4.23 3dllC1 SER 165 HB2 0.32 -0.06 0.09 -0.04 3.95 4.26 3dllC1 SER 165 HB3 0.40 0.07 -0.12 -0.04 3.93 4.24 3dllC1 TRP 166 H 0.64 1.04 -0.08 -0.55 7.97 9.02 3dllC1 TRP 166 HA 0.06 0.16 0.53 -0.75 4.62 4.61 3dllC1 TRP 166 HB2 0.13 -0.20 0.14 -0.04 3.23 3.26 3dllC1 TRP 166 HB3 0.11 -0.07 0.00 -0.04 3.23 3.23 3dllC1 TRP 166 HD1 0.12 -0.02 -0.02 -0.04 7.22 7.26 3dllC1 TRP 166 HE1 0.06 -0.02 0.01 -0.04 10.20 10.21 3dllC1 TRP 166 HE3 0.05 -0.51 -0.98 -0.04 7.59 6.11 3dllC1 TRP 166 HZ2 0.03 -0.02 -0.01 -0.04 7.44 7.40 3dllC1 TRP 166 HZ3 0.03 -0.09 -0.16 -0.04 7.13 6.86 3dllC1 TRP 166 HH2 0.02 -0.02 -0.04 -0.04 7.19 7.11 3dllC1 VAL 167 H 0.21 0.10 0.07 -0.55 8.24 8.07 3dllC1 VAL 167 HA 0.11 0.02 0.22 -0.75 4.13 3.73 3dllC1 VAL 167 HB -0.10 -0.36 0.17 -0.04 2.12 1.79 3dllC1 VAL 167 HG13 -0.05 -0.01 0.07 -0.04 0.97 0.95 3dllC1 VAL 167 HG23 -0.14 0.03 -0.04 -0.04 0.95 0.75 3dllC1 SER 168 H -0.08 -0.01 -0.02 -0.55 8.46 7.80 3dllC1 SER 168 HA -0.04 -0.00 0.32 -0.75 4.49 4.01 3dllC1 SER 168 HB2 0.02 0.27 0.56 -0.04 3.95 4.75 3dllC1 SER 168 HB3 -0.33 0.07 0.20 -0.04 3.93 3.83 3dllC1 VAL 169 H -0.08 0.18 0.14 -0.55 8.24 7.93 3dllC1 VAL 169 HA -0.09 0.09 0.69 -0.75 4.13 4.07 3dllC1 VAL 169 HB -0.09 -0.01 0.14 -0.04 2.12 2.12 3dllC1 VAL 169 HG13 -0.08 -0.01 -0.29 -0.04 0.97 0.56 3dllC1 VAL 169 HG23 -0.15 0.01 0.01 -0.04 0.95 0.78 3dllC1 LEU 170 H -0.06 0.39 0.12 -0.55 8.37 8.28 3dllC1 LEU 170 HA -0.03 0.19 0.81 -0.75 4.35 4.58 3dllC1 LEU 170 HB2 -0.04 0.02 -0.13 -0.04 1.64 1.45 3dllC1 LEU 170 HB3 -0.03 -0.09 0.03 -0.04 1.64 1.51 3dllC1 LEU 170 HG -0.00 0.01 -0.35 -0.04 1.64 1.25 3dllC1 LEU 170 HD13 0.00 0.05 -0.05 -0.04 0.93 0.90 3dllC1 LEU 170 HD23 0.01 -0.04 -0.10 -0.04 0.89 0.72 3dllC1 PRO 171 HA -0.02 0.18 0.34 -0.51 4.44 4.43 3dllC1 PRO 171 HB2 -0.01 0.07 -0.01 -0.04 2.28 2.29 3dllC1 PRO 171 HB3 -0.01 -0.10 0.14 -0.04 2.02 2.01 3dllC1 PRO 171 HG2 -0.02 0.04 0.06 -0.04 2.03 2.08 3dllC1 PRO 171 HG3 -0.03 0.03 0.03 -0.04 2.03 2.03 3dllC1 PRO 171 HD2 -0.01 0.10 0.15 -0.04 3.68 3.88 3dllC1 PRO 171 HD3 -0.03 0.50 0.34 -0.04 3.65 4.42 3dllC1 VAL 172 H -0.01 0.09 0.08 -0.55 8.24 7.85 3dllC1 VAL 172 HA -0.00 -0.12 0.26 -0.75 4.13 3.51 3dllC1 VAL 172 HB 0.00 0.05 0.10 -0.04 2.12 2.23 3dllC1 VAL 172 HG13 0.00 0.02 -0.10 -0.04 0.97 0.85 3dllC1 VAL 172 HG23 -0.00 -0.02 0.09 -0.04 0.95 0.98 3dllC1 ALA 173 H 0.00 -0.02 0.02 -0.55 8.40 7.86 3dllC1 ALA 173 HA 0.01 0.04 0.29 -0.75 4.34 3.92 3dllC1 ALA 173 HB3 0.01 -0.01 0.11 -0.04 1.41 1.48 3dllC1 GLY 174 H 0.01 0.22 -0.64 -0.55 8.43 7.48 3dllC1 GLY 174 HA2 0.02 0.12 0.86 -0.51 4.01 4.50 3dllC1 GLY 174 HA3 0.02 -0.02 0.32 -0.51 4.01 3.81 3dllC1 VAL 175 H 0.03 0.13 -0.32 -0.55 8.24 7.53 3dllC1 VAL 175 HA 0.03 0.10 0.35 -0.75 4.13 3.86 3dllC1 VAL 175 HB 0.04 -0.10 -0.05 -0.04 2.12 1.97 3dllC1 VAL 175 HG13 0.02 0.01 -0.08 -0.04 0.97 0.88 3dllC1 VAL 175 HG23 0.03 0.02 -0.11 -0.04 0.95 0.85 3dllC1 ASN 176 H 0.06 0.15 0.01 -0.55 8.53 8.21 3dllC1 ASN 176 HA 0.11 0.19 0.90 -0.75 4.76 5.21 3dllC1 ASN 176 HB2 0.09 0.24 -0.21 -0.04 2.88 2.96 3dllC1 ASN 176 HB3 0.08 -0.03 0.09 -0.04 2.79 2.90 3dllC1 ASN 176 HD21 0.16 0.03 -0.00 -0.04 7.03 7.18 3dllC1 ASN 176 HD22 0.13 0.14 0.02 -0.04 7.74 7.99 3dllC1 VAL 177 H 0.12 0.25 0.08 -0.55 8.24 8.14 3dllC1 VAL 177 HA 0.10 0.01 0.26 -0.75 4.13 3.75 3dllC1 VAL 177 HB 0.17 0.02 -0.04 -0.04 2.12 2.22 3dllC1 VAL 177 HG13 0.12 0.03 -0.16 -0.04 0.97 0.93 3dllC1 VAL 177 HG23 0.08 0.02 0.01 -0.04 0.95 1.02 3dllC1 TYR 178 H 0.24 -0.05 -0.72 -0.55 8.29 7.22 3dllC1 TYR 178 HA 0.06 0.15 0.53 -0.75 4.56 4.54 3dllC1 TYR 178 HB2 0.06 -0.00 0.05 -0.04 3.06 3.12 3dllC1 TYR 178 HB3 0.05 -0.12 0.12 -0.04 2.98 2.99 3dllC1 TYR 178 HD2 0.02 -0.00 -0.03 -0.04 7.15 7.10 3dllC1 TYR 178 HE2 -0.00 0.03 -0.06 -0.04 6.85 6.77 3dllC1 ASP 179 H 0.07 0.03 0.07 -0.55 8.40 8.03 3dllC1 ASP 179 HA -0.20 0.05 0.27 -0.75 4.63 3.99 3dllC1 ASP 179 HB2 0.05 -0.08 0.11 -0.04 2.71 2.74 3dllC1 ASP 179 HB3 0.07 0.06 -0.02 -0.04 2.70 2.77 3dllC1 ILE 180 H 0.07 0.36 -0.43 -0.55 8.25 7.70 3dllC1 ILE 180 HA 0.08 0.09 0.42 -0.75 4.18 4.01 3dllC1 ILE 180 HB 0.05 -0.11 -0.07 -0.04 1.89 1.71 3dllC1 ILE 180 HG12 0.06 0.15 -0.55 -0.04 1.49 1.11 3dllC1 ILE 180 HG13 0.05 0.05 -0.16 -0.04 1.21 1.11 3dllC1 ILE 180 HG23 0.07 0.10 -0.27 -0.04 0.93 0.80 3dllC1 ILE 180 HD13 0.04 -0.02 -0.32 -0.04 0.88 0.54 3dllC1 LEU 181 H 0.08 0.31 -0.09 -0.55 8.37 8.12 3dllC1 LEU 181 HA 0.06 0.12 0.45 -0.75 4.35 4.23 3dllC1 LEU 181 HB2 0.08 -0.12 0.12 -0.04 1.64 1.67 3dllC1 LEU 181 HB3 0.11 0.15 0.18 -0.04 1.64 2.04 3dllC1 LEU 181 HG 0.08 -0.02 -0.01 -0.04 1.64 1.65 3dllC1 LEU 181 HD13 0.05 0.02 0.09 -0.04 0.93 1.05 3dllC1 LEU 181 HD23 0.08 -0.04 -0.00 -0.04 0.89 0.88 3dllC1 ARG 182 H 0.00 0.11 -0.83 -0.55 8.46 7.19 3dllC1 ARG 182 HA -0.13 -0.04 0.40 -0.75 4.34 3.82 3dllC1 ARG 182 HB2 -0.52 -0.12 -0.44 -0.04 1.90 0.77 3dllC1 ARG 182 HB3 -0.27 0.34 0.10 -0.04 1.80 1.93 3dllC1 ARG 182 HG2 -0.64 0.02 -0.21 -0.04 1.67 0.80 3dllC1 ARG 182 HG3 -0.53 -0.06 -0.08 -0.04 1.67 0.96 3dllC1 ARG 182 HD2 -0.92 -0.12 -0.11 -0.04 3.22 2.02 3dllC1 ARG 182 HD3 -0.37 0.05 -0.03 -0.04 3.22 2.83 3dllC1 HIS 183 H 0.21 0.29 -0.11 -0.55 8.41 8.25 3dllC1 HIS 183 HA -0.00 0.05 0.56 -0.75 4.63 4.48 3dllC1 HIS 183 HB2 0.01 0.15 -0.22 -0.04 3.26 3.16 3dllC1 HIS 183 HB3 0.02 -0.30 -0.40 -0.04 3.20 2.48 3dllC1 HIS 183 HD2 0.02 0.02 0.00 -0.04 6.97 6.97 3dllC1 HIS 183 HE1 -0.10 -0.18 -0.00 -0.04 7.75 7.42 3dllC1 ASP 184 H 0.14 -0.00 0.19 -0.55 8.40 8.18 3dllC1 ASP 184 HA 0.05 0.08 0.57 -0.75 4.63 4.58 3dllC1 ASP 184 HB2 0.06 0.14 0.24 -0.04 2.71 3.11 3dllC1 ASP 184 HB3 0.03 -0.05 0.06 -0.04 2.70 2.70 3dllC1 ARG 185 H 0.08 0.51 0.31 -0.55 8.46 8.81 3dllC1 ARG 185 HA 0.04 0.35 0.95 -0.75 4.34 4.93 3dllC1 ARG 185 HB2 0.06 -0.06 0.03 -0.04 1.90 1.89 3dllC1 ARG 185 HB3 0.05 -0.12 0.08 -0.04 1.80 1.77 3dllC1 ARG 185 HG2 0.03 -0.07 -0.14 -0.04 1.67 1.45 3dllC1 ARG 185 HG3 0.03 -0.08 -0.05 -0.04 1.67 1.54 3dllC1 ARG 185 HD2 0.03 0.07 -0.02 -0.04 3.22 3.25 3dllC1 ARG 185 HD3 0.03 0.16 0.12 -0.04 3.22 3.48 3dllC1 LEU 186 H 0.04 0.30 0.07 -0.55 8.37 8.24 3dllC1 LEU 186 HA 0.02 0.01 0.73 -0.75 4.35 4.35 3dllC1 LEU 186 HB2 0.04 0.18 -0.21 -0.04 1.64 1.61 3dllC1 LEU 186 HB3 0.03 -0.01 0.07 -0.04 1.64 1.70 3dllC1 LEU 186 HG 0.03 -0.06 -0.25 -0.04 1.64 1.32 3dllC1 LEU 186 HD13 0.01 0.02 0.05 -0.04 0.93 0.96 3dllC1 LEU 186 HD23 0.03 -0.01 -0.09 -0.04 0.89 0.78 3dllC1 VAL 187 H 0.02 0.67 0.15 -0.55 8.24 8.53 3dllC1 VAL 187 HA 0.07 0.25 0.83 -0.75 4.13 4.52 3dllC1 VAL 187 HB 0.05 -0.02 -0.10 -0.04 2.12 2.02 3dllC1 VAL 187 HG13 0.09 -0.04 -0.20 -0.04 0.97 0.79 3dllC1 VAL 187 HG23 0.13 0.02 -0.24 -0.04 0.95 0.82 3dllC1 ILE 188 H 0.06 0.47 -0.03 -0.55 8.25 8.20 3dllC1 ILE 188 HA 0.03 0.37 0.91 -0.75 4.18 4.73 3dllC1 ILE 188 HB 0.04 -0.05 0.16 -0.04 1.89 2.00 3dllC1 ILE 188 HG12 0.03 -0.07 -0.18 -0.04 1.49 1.22 3dllC1 ILE 188 HG13 0.04 0.33 0.15 -0.04 1.21 1.68 3dllC1 ILE 188 HG23 0.02 -0.01 -0.05 -0.04 0.93 0.86 3dllC1 ILE 188 HD13 0.03 -0.01 0.00 -0.04 0.88 0.86 3dllC1 ASP 189 H 0.04 0.34 -0.38 -0.55 8.40 7.85 3dllC1 ASP 189 HA 0.11 -0.04 0.08 -0.75 4.63 4.03 3dllC1 ASP 189 HB2 0.02 0.14 -0.10 -0.04 2.71 2.72 3dllC1 ASP 189 HB3 0.01 -0.05 -0.10 -0.04 2.70 2.53 3dllC1 ALA 190 H 0.02 0.42 -0.08 -0.55 8.40 8.22 3dllC1 ALA 190 HA 0.03 0.03 0.52 -0.75 4.34 4.17 3dllC1 ALA 190 HB3 0.01 -0.03 0.19 -0.04 1.41 1.54 3dllC1 ALA 191 H 0.05 1.01 0.04 -0.55 8.40 8.95 3dllC1 ALA 191 HA 0.03 0.08 0.37 -0.75 4.34 4.08 3dllC1 ALA 191 HB3 0.04 -0.05 0.21 -0.04 1.41 1.57 3dllC1 ALA 192 H 0.03 -0.17 -1.06 -0.55 8.40 6.65 3dllC1 ALA 192 HA 0.02 0.08 0.28 -0.75 4.34 3.97 3dllC1 ALA 192 HB3 0.02 -0.03 0.03 -0.04 1.41 1.39 3dllC1 LEU 193 H 0.02 0.11 0.04 -0.55 8.37 7.99 3dllC1 LEU 193 HA 0.01 0.06 0.40 -0.75 4.35 4.07 3dllC1 LEU 193 HB2 0.01 -0.09 0.17 -0.04 1.64 1.69 3dllC1 LEU 193 HB3 0.02 0.02 0.09 -0.04 1.64 1.73 3dllC1 LEU 193 HG 0.01 0.03 0.03 -0.04 1.64 1.68 3dllC1 LEU 193 HD13 0.01 0.02 0.11 -0.04 0.93 1.04 3dllC1 LEU 193 HD23 0.02 -0.03 -0.09 -0.04 0.89 0.75 3dllC1 GLU 194 H 0.02 0.06 -0.73 -0.55 8.60 7.40 3dllC1 GLU 194 HA 0.02 -0.03 0.28 -0.75 4.29 3.80 3dllC1 GLU 194 HB2 0.02 -0.12 0.06 -0.04 2.09 2.01 3dllC1 GLU 194 HB3 0.02 0.37 0.18 -0.04 1.99 2.51 3dllC1 GLU 194 HG2 0.02 0.02 0.12 -0.04 2.34 2.46 3dllC1 GLU 194 HG3 0.02 -0.01 0.07 -0.04 2.34 2.38 3dllC1 ILE 195 H 0.01 0.99 -0.20 -0.55 8.25 8.50 3dllC1 ILE 195 HA 0.01 -0.13 0.43 -0.75 4.18 3.74 3dllC1 ILE 195 HB 0.01 -0.13 -0.02 -0.04 1.89 1.71 3dllC1 ILE 195 HG12 0.02 0.04 -0.95 -0.04 1.49 0.56 3dllC1 ILE 195 HG13 0.01 0.21 -0.01 -0.04 1.21 1.38 3dllC1 ILE 195 HG23 0.01 0.08 0.24 -0.04 0.93 1.22 3dllC1 ILE 195 HD13 0.02 -0.09 -0.09 -0.04 0.88 0.67 3dllC1 VAL 196 H 0.01 0.01 0.14 -0.55 8.24 7.85 3dllC1 VAL 196 HA 0.01 -0.05 0.44 -0.75 4.13 3.77 3dllC1 VAL 196 HB 0.01 0.16 -0.07 -0.04 2.12 2.18 3dllC1 VAL 196 HG13 0.01 -0.01 -0.02 -0.04 0.97 0.90 3dllC1 VAL 196 HG23 0.01 -0.02 -0.03 -0.04 0.95 0.87 3dllC1 GLU 197 H 0.00 0.25 0.21 -0.55 8.60 8.52 3dllC1 GLU 197 HA 0.00 0.08 0.34 -0.75 4.29 3.96 3dllC1 GLU 197 HB2 0.00 0.23 -0.40 -0.04 2.09 1.88 3dllC1 GLU 197 HB3 0.00 -0.03 -0.02 -0.04 1.99 1.90 3dllC1 GLU 197 HG2 0.00 -0.31 0.17 -0.04 2.34 2.16 3dllC1 GLU 197 HG3 0.00 0.11 0.19 -0.04 2.34 2.60 3dllC1 GLU 198 H 0.00 0.15 0.06 -0.55 8.60 8.27 3dllC1 GLU 198 HA -0.00 0.05 0.21 -0.75 4.29 3.79 3dllC1 GLU 198 HB2 0.00 0.15 -0.11 -0.04 2.09 2.09 3dllC1 GLU 198 HB3 -0.00 0.02 0.09 -0.04 1.99 2.06 3dllC1 GLU 198 HG2 -0.00 0.00 0.02 -0.04 2.34 2.32 3dllC1 GLU 198 HG3 -0.00 -0.04 -0.09 -0.04 2.34 2.17