============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TYR 3 0.840 61.920 50.084 58.783 -99.200 -91.000 PHE 5 1.000 52.598 45.909 64.366 -99.200 -91.000 TRP 18 1.040 56.321 44.195 57.264 -99.200 -91.000 TRP6 18 1.020 55.299 45.279 59.102 -99.200 -91.000 TRP 19 1.040 57.109 42.186 52.670 -99.200 -91.000 TRP6 19 1.020 56.369 44.405 52.352 -99.200 -91.000 PHE 21 1.000 51.412 38.025 60.583 -99.200 -91.000 TYR 24 0.840 44.912 36.977 57.140 -99.200 -91.000 TYR 27 0.840 38.614 45.883 60.429 -99.200 -91.000 HIS 47 0.900 48.413 47.530 65.693 -99.200 -91.000 TYR 51 0.840 49.361 51.741 65.743 -99.200 -91.000 TRP 61 1.040 51.595 62.678 64.373 -99.200 -91.000 TRP6 61 1.020 53.236 64.384 64.342 -99.200 -91.000 TYR 63 0.840 51.745 52.085 60.934 -99.200 -91.000 PHE 64 1.000 55.254 59.056 60.046 -99.200 -91.000 TYR 67 0.840 57.445 50.771 70.064 -99.200 -91.000 TYR 69 0.840 61.067 46.474 70.476 -99.200 -91.000 PHE 100 1.000 49.299 40.657 64.172 -99.200 -91.000 TYR 105 0.840 48.603 34.178 56.886 -99.200 -91.000 TYR 110 0.840 49.178 37.654 51.101 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a3dA1 ASN 1 HA 0.10 0.08 -0.06 -0.75 4.76 4.13 1a3dA1 ASN 1 HB2 0.19 0.13 -0.06 -0.04 2.88 3.10 1a3dA1 ASN 1 HB3 0.05 0.04 -0.62 -0.04 2.79 2.22 1a3dA1 ASN 1 HD21 -0.00 -0.01 -0.03 -0.04 7.03 6.94 1a3dA1 ASN 1 HD22 0.02 0.08 -0.09 -0.04 7.74 7.71 1a3dA1 LEU 2 H 0.31 0.59 0.23 -0.55 8.37 8.96 1a3dA1 LEU 2 HA 0.47 0.05 0.42 -0.75 4.35 4.54 1a3dA1 LEU 2 HB2 0.46 0.07 0.22 -0.04 1.64 2.36 1a3dA1 LEU 2 HB3 0.14 -0.04 0.14 -0.04 1.64 1.84 1a3dA1 LEU 2 HG -0.24 -0.04 -0.20 -0.04 1.64 1.13 1a3dA1 LEU 2 HD13 0.63 0.00 0.05 -0.04 0.93 1.57 1a3dA1 LEU 2 HD23 0.01 0.01 0.00 -0.04 0.89 0.87 1a3dA1 TYR 3 H 0.21 0.15 -0.17 -0.55 8.29 7.94 1a3dA1 TYR 3 HA -0.31 0.07 0.52 -0.75 4.56 4.08 1a3dA1 TYR 3 HB2 -0.06 0.02 0.05 -0.04 3.06 3.03 1a3dA1 TYR 3 HB3 -0.10 0.03 -0.02 -0.04 2.98 2.85 1a3dA1 TYR 3 HD2 -0.08 -0.00 0.03 -0.04 7.15 7.05 1a3dA1 TYR 3 HE2 -0.03 0.02 0.00 -0.04 6.85 6.79 1a3dA1 GLN 4 H 0.01 0.27 -0.24 -0.55 8.47 7.96 1a3dA1 GLN 4 HA -0.01 0.03 0.43 -0.75 4.36 4.05 1a3dA1 GLN 4 HB2 -0.42 0.35 0.08 -0.04 2.15 2.12 1a3dA1 GLN 4 HB3 -0.47 -0.05 -0.00 -0.04 2.02 1.45 1a3dA1 GLN 4 HG2 0.03 -0.03 0.00 -0.04 2.40 2.37 1a3dA1 GLN 4 HG3 -0.09 -0.09 0.01 -0.04 2.39 2.18 1a3dA1 GLN 4 HE21 -0.07 0.42 0.26 -0.04 6.97 7.54 1a3dA1 GLN 4 HE22 0.11 -0.07 0.08 -0.04 7.69 7.77 1a3dA1 PHE 5 H 0.15 0.53 -0.19 -0.55 8.34 8.28 1a3dA1 PHE 5 HA -0.01 0.02 0.40 -0.75 4.62 4.28 1a3dA1 PHE 5 HB2 0.16 0.06 0.00 -0.04 3.15 3.34 1a3dA1 PHE 5 HB3 0.17 0.12 0.11 -0.04 3.06 3.42 1a3dA1 PHE 5 HD2 0.21 -0.02 0.01 -0.04 7.28 7.44 1a3dA1 PHE 5 HE2 -0.25 0.02 -0.04 -0.04 7.38 7.07 1a3dA1 PHE 5 HZ -0.61 -0.01 -0.07 -0.04 7.32 6.59 1a3dA1 LYS 6 H -0.27 0.50 -0.14 -0.55 8.42 7.95 1a3dA1 LYS 6 HA -0.34 0.01 0.37 -0.75 4.32 3.61 1a3dA1 LYS 6 HB2 -1.95 0.03 0.14 -0.04 1.87 0.05 1a3dA1 LYS 6 HB3 -0.61 0.15 0.21 -0.04 1.79 1.50 1a3dA1 LYS 6 HG2 -0.38 0.03 -0.23 -0.04 1.46 0.84 1a3dA1 LYS 6 HG3 -0.68 -0.08 0.08 -0.04 1.46 0.74 1a3dA1 LYS 6 HD2 -0.88 -0.08 0.01 -0.04 1.69 0.70 1a3dA1 LYS 6 HD3 -1.57 0.01 0.01 -0.04 1.68 0.08 1a3dA1 LYS 6 HE2 -0.27 0.05 0.02 -0.04 2.99 2.75 1a3dA1 LYS 6 HE3 -0.22 0.01 -0.04 -0.04 2.99 2.69 1a3dA1 ASN 7 H -0.10 0.48 -0.29 -0.55 8.53 8.08 1a3dA1 ASN 7 HA -0.01 0.03 0.43 -0.75 4.76 4.45 1a3dA1 ASN 7 HB2 0.10 0.08 0.13 -0.04 2.88 3.15 1a3dA1 ASN 7 HB3 0.14 -0.05 -0.01 -0.04 2.79 2.83 1a3dA1 ASN 7 HD21 0.04 -0.07 -0.05 -0.04 7.03 6.91 1a3dA1 ASN 7 HD22 0.09 -0.04 -0.09 -0.04 7.74 7.66 1a3dA1 MET 8 H -0.02 0.57 -0.19 -0.55 8.47 8.27 1a3dA1 MET 8 HA 0.09 -0.03 0.37 -0.75 4.52 4.20 1a3dA1 MET 8 HB2 0.10 0.16 0.13 -0.04 2.15 2.50 1a3dA1 MET 8 HB3 0.02 -0.03 -0.11 -0.04 2.03 1.88 1a3dA1 MET 8 HG2 -0.14 -0.09 -0.07 -0.04 2.63 2.30 1a3dA1 MET 8 HG3 -0.27 0.21 -0.04 -0.04 2.56 2.42 1a3dA1 MET 8 HE3 -0.15 0.00 -0.12 -0.04 2.10 1.79 1a3dA1 ILE 9 H -0.07 0.58 -0.23 -0.55 8.25 7.98 1a3dA1 ILE 9 HA -0.09 0.02 0.40 -0.75 4.18 3.76 1a3dA1 ILE 9 HB -0.02 0.12 0.13 -0.04 1.89 2.08 1a3dA1 ILE 9 HG12 -0.37 -0.03 -0.04 -0.04 1.49 1.01 1a3dA1 ILE 9 HG13 -0.39 0.08 -0.00 -0.04 1.21 0.85 1a3dA1 ILE 9 HG23 -0.04 0.00 -0.12 -0.04 0.93 0.73 1a3dA1 ILE 9 HD13 -0.64 -0.03 -0.11 -0.04 0.88 0.06 1a3dA1 LYS 10 H 0.01 0.37 -0.26 -0.55 8.42 7.98 1a3dA1 LYS 10 HA 0.05 0.16 0.14 -0.75 4.32 3.92 1a3dA1 LYS 10 HB2 0.01 0.00 0.10 -0.04 1.87 1.94 1a3dA1 LYS 10 HB3 0.02 0.09 0.11 -0.04 1.79 1.98 1a3dA1 LYS 10 HG2 0.02 -0.09 0.01 -0.04 1.46 1.36 1a3dA1 LYS 10 HG3 0.03 -0.02 -0.04 -0.04 1.46 1.38 1a3dA1 LYS 10 HD2 0.04 -0.02 0.08 -0.04 1.69 1.74 1a3dA1 LYS 10 HD3 0.05 0.05 0.13 -0.04 1.68 1.87 1a3dA1 LYS 10 HE2 0.06 -0.04 0.00 -0.04 2.99 2.97 1a3dA1 LYS 10 HE3 0.04 -0.14 0.02 -0.04 2.99 2.87 1a3dA1 CYS 11 H 0.04 0.34 -0.51 -0.55 8.50 7.82 1a3dA1 CYS 11 HA 0.04 -0.05 0.43 -0.75 4.58 4.24 1a3dA1 CYS 11 HB2 0.10 0.00 0.06 -0.04 2.97 3.09 1a3dA1 CYS 11 HB3 0.07 0.26 0.12 -0.04 2.97 3.38 1a3dA1 THR 12 H 0.02 0.41 -0.14 -0.55 8.28 8.03 1a3dA1 THR 12 HA 0.02 0.08 0.69 -0.75 4.39 4.44 1a3dA1 THR 12 HB 0.01 -0.03 0.00 -0.04 4.32 4.26 1a3dA1 THR 12 HG23 0.00 -0.01 -0.13 -0.04 1.22 1.04 1a3dA1 VAL 13 H 0.04 0.84 -0.10 -0.55 8.24 8.48 1a3dA1 VAL 13 HA 0.06 0.13 0.76 -0.75 4.13 4.33 1a3dA1 VAL 13 HB 0.18 -0.04 0.13 -0.04 2.12 2.35 1a3dA1 VAL 13 HG13 0.17 -0.03 0.03 -0.04 0.97 1.10 1a3dA1 VAL 13 HG23 0.06 0.03 -0.19 -0.04 0.95 0.81 1a3dA1 PRO 14 HA 0.04 0.14 0.57 -0.51 4.44 4.68 1a3dA1 PRO 14 HB2 0.03 -0.07 0.02 -0.04 2.28 2.22 1a3dA1 PRO 14 HB3 0.03 0.17 0.12 -0.04 2.02 2.31 1a3dA1 PRO 14 HG2 0.03 -0.07 0.02 -0.04 2.03 1.96 1a3dA1 PRO 14 HG3 0.02 0.02 0.02 -0.04 2.03 2.05 1a3dA1 PRO 14 HD2 0.04 0.12 -0.04 -0.04 3.68 3.75 1a3dA1 PRO 14 HD3 0.03 0.27 -0.34 -0.04 3.65 3.57 1a3dA1 SER 15 H 0.03 0.07 -0.29 -0.55 8.46 7.73 1a3dA1 SER 15 HA 0.01 0.12 0.50 -0.75 4.49 4.37 1a3dA1 SER 15 HB2 -0.01 -0.03 0.00 -0.04 3.95 3.86 1a3dA1 SER 15 HB3 0.01 -0.01 0.03 -0.04 3.93 3.92 1a3dA1 ARG 16 H 0.04 0.18 -0.22 -0.55 8.46 7.91 1a3dA1 ARG 16 HA -0.11 0.06 0.68 -0.75 4.34 4.23 1a3dA1 ARG 16 HB2 0.15 0.11 -0.04 -0.04 1.90 2.08 1a3dA1 ARG 16 HB3 -0.24 0.01 -0.06 -0.04 1.80 1.47 1a3dA1 ARG 16 HG2 -0.19 -0.02 -0.10 -0.04 1.67 1.32 1a3dA1 ARG 16 HG3 -0.05 0.05 -0.04 -0.04 1.67 1.59 1a3dA1 ARG 16 HD2 -0.72 0.05 -0.07 -0.04 3.22 2.44 1a3dA1 ARG 16 HD3 -0.84 -0.07 -0.02 -0.04 3.22 2.25 1a3dA1 SER 17 H -0.10 0.06 0.14 -0.55 8.46 8.01 1a3dA1 SER 17 HA 0.10 0.24 0.56 -0.75 4.49 4.63 1a3dA1 SER 17 HB2 0.10 0.14 0.08 -0.04 3.95 4.23 1a3dA1 SER 17 HB3 0.06 -0.07 0.11 -0.04 3.93 3.99 1a3dA1 TRP 18 H 0.22 0.22 0.16 -0.55 7.97 8.02 1a3dA1 TRP 18 HA 0.02 0.15 0.41 -0.75 4.62 4.45 1a3dA1 TRP 18 HB2 -0.22 0.11 0.12 -0.04 3.23 3.20 1a3dA1 TRP 18 HB3 -0.39 -0.05 0.17 -0.04 3.23 2.91 1a3dA1 TRP 18 HD1 -1.96 -0.04 -0.10 -0.04 7.22 5.08 1a3dA1 TRP 18 HE1 -0.95 0.02 -0.06 -0.04 10.20 9.16 1a3dA1 TRP 18 HE3 -0.30 0.05 0.02 -0.04 7.59 7.32 1a3dA1 TRP 18 HZ2 -0.18 -0.00 -0.03 -0.04 7.44 7.19 1a3dA1 TRP 18 HZ3 -0.74 0.01 -0.17 -0.04 7.13 6.19 1a3dA1 TRP 18 HH2 0.15 -0.00 -0.01 -0.04 7.19 7.29 1a3dA1 TRP 19 H 0.07 0.06 -0.20 -0.55 7.97 7.34 1a3dA1 TRP 19 HA -0.19 0.10 0.31 -0.75 4.62 4.09 1a3dA1 TRP 19 HB2 0.03 -0.02 0.02 -0.04 3.23 3.22 1a3dA1 TRP 19 HB3 0.05 0.07 -0.01 -0.04 3.23 3.30 1a3dA1 TRP 19 HD1 0.12 -0.00 0.03 -0.04 7.22 7.33 1a3dA1 TRP 19 HE1 0.16 0.02 -0.00 -0.04 10.20 10.34 1a3dA1 TRP 19 HE3 -0.01 0.01 -0.01 -0.04 7.59 7.54 1a3dA1 TRP 19 HZ2 0.16 0.00 -0.01 -0.04 7.44 7.55 1a3dA1 TRP 19 HZ3 0.08 0.05 -0.02 -0.04 7.13 7.20 1a3dA1 TRP 19 HH2 0.16 0.01 -0.02 -0.04 7.19 7.30 1a3dA1 ASP 20 H -0.05 0.19 -0.42 -0.55 8.40 7.57 1a3dA1 ASP 20 HA -0.16 0.06 0.29 -0.75 4.63 4.06 1a3dA1 ASP 20 HB2 -0.76 0.19 0.01 -0.04 2.71 2.10 1a3dA1 ASP 20 HB3 -0.79 -0.01 0.01 -0.04 2.70 1.86 1a3dA1 PHE 21 H -0.13 0.36 -0.48 -0.55 8.34 7.53 1a3dA1 PHE 21 HA -0.14 0.13 0.70 -0.75 4.62 4.55 1a3dA1 PHE 21 HB2 -0.34 0.12 0.02 -0.04 3.15 2.91 1a3dA1 PHE 21 HB3 -0.35 -0.06 0.04 -0.04 3.06 2.65 1a3dA1 PHE 21 HD2 -0.37 -0.01 -0.07 -0.04 7.28 6.78 1a3dA1 PHE 21 HE2 -0.16 0.04 -0.14 -0.04 7.38 7.09 1a3dA1 PHE 21 HZ -0.05 0.08 -0.10 -0.04 7.32 7.21 1a3dA1 ALA 22 H -0.13 0.28 -0.32 -0.55 8.40 7.69 1a3dA1 ALA 22 HA -0.29 0.06 0.39 -0.75 4.34 3.76 1a3dA1 ALA 22 HB3 -0.34 0.01 0.04 -0.04 1.41 1.08 1a3dA1 ASP 23 H 0.13 0.13 -0.54 -0.55 8.40 7.57 1a3dA1 ASP 23 HA 0.00 0.26 0.51 -0.75 4.63 4.65 1a3dA1 ASP 23 HB2 0.02 0.07 -0.22 -0.04 2.71 2.54 1a3dA1 ASP 23 HB3 -0.09 -0.04 0.10 -0.04 2.70 2.63 1a3dA1 TYR 24 H 0.12 0.54 0.06 -0.55 8.29 8.46 1a3dA1 TYR 24 HA -0.06 0.15 0.99 -0.75 4.56 4.88 1a3dA1 TYR 24 HB2 0.04 0.18 -0.16 -0.04 3.06 3.07 1a3dA1 TYR 24 HB3 -0.03 -0.04 0.02 -0.04 2.98 2.89 1a3dA1 TYR 24 HD2 -0.15 -0.01 -0.23 -0.04 7.15 6.73 1a3dA1 TYR 24 HE2 -0.75 -0.08 -0.11 -0.04 6.85 5.86 1a3dA1 GLY 25 H -0.47 0.71 0.27 -0.55 8.43 8.40 1a3dA1 GLY 25 HA2 -0.19 0.06 0.38 -0.51 4.01 3.75 1a3dA1 GLY 25 HA3 -0.01 -0.17 0.52 -0.51 4.01 3.84 1a3dA1 CYS 26 H 0.05 -0.06 0.20 -0.55 8.50 8.14 1a3dA1 CYS 26 HA -0.15 0.18 0.67 -0.75 4.58 4.53 1a3dA1 CYS 26 HB2 -0.04 -0.12 -0.13 -0.04 2.97 2.63 1a3dA1 CYS 26 HB3 -0.41 0.30 -0.00 -0.04 2.97 2.82 1a3dA1 TYR 27 H 0.18 -0.18 0.06 -0.55 8.29 7.80 1a3dA1 TYR 27 HA 0.04 0.44 0.95 -0.75 4.56 5.25 1a3dA1 TYR 27 HB2 0.06 -0.05 -0.09 -0.04 3.06 2.94 1a3dA1 TYR 27 HB3 0.07 0.05 -0.29 -0.04 2.98 2.76 1a3dA1 TYR 27 HD2 0.04 -0.07 -0.18 -0.04 7.15 6.89 1a3dA1 TYR 27 HE2 0.02 0.08 -0.44 -0.04 6.85 6.47 1a3dA1 CYS 28 H 0.16 0.19 0.11 -0.55 8.50 8.41 1a3dA1 CYS 28 HA 0.14 0.01 0.70 -0.75 4.58 4.68 1a3dA1 CYS 28 HB2 0.16 -0.08 0.23 -0.04 2.97 3.24 1a3dA1 CYS 28 HB3 0.04 0.36 0.11 -0.04 2.97 3.44 1a3dA1 GLY 29 H 0.13 0.14 0.21 -0.55 8.43 8.37 1a3dA1 GLY 29 HA2 0.07 -0.08 0.36 -0.51 4.01 3.85 1a3dA1 GLY 29 HA3 -0.01 0.26 0.37 -0.51 4.01 4.12 1a3dA1 ARG 30 H 0.07 0.28 -0.86 -0.55 8.46 7.39 1a3dA1 ARG 30 HA 0.04 -0.02 0.51 -0.75 4.34 4.12 1a3dA1 ARG 30 HB2 -0.01 -0.10 -0.14 -0.04 1.90 1.61 1a3dA1 ARG 30 HB3 0.01 0.11 -0.04 -0.04 1.80 1.85 1a3dA1 ARG 30 HG2 0.00 0.12 -0.24 -0.04 1.67 1.51 1a3dA1 ARG 30 HG3 0.00 0.11 -0.26 -0.04 1.67 1.48 1a3dA1 ARG 30 HD2 -0.04 -0.04 -0.24 -0.04 3.22 2.86 1a3dA1 ARG 30 HD3 -0.03 -0.05 -0.10 -0.04 3.22 3.00 1a3dA1 GLY 31 H -0.00 0.02 0.05 -0.55 8.43 7.94 1a3dA1 GLY 31 HA2 -0.07 -0.11 0.41 -0.51 4.01 3.73 1a3dA1 GLY 31 HA3 -0.14 0.39 0.83 -0.51 4.01 4.58 1a3dA1 GLY 32 H -0.09 0.04 0.19 -0.55 8.43 8.02 1a3dA1 GLY 32 HA2 0.14 0.22 0.63 -0.51 4.01 4.49 1a3dA1 GLY 32 HA3 0.06 -0.03 0.38 -0.51 4.01 3.91 1a3dA1 SER 33 H -0.28 0.18 0.17 -0.55 8.46 7.99 1a3dA1 SER 33 HA 0.11 0.21 0.81 -0.75 4.49 4.86 1a3dA1 SER 33 HB2 0.01 -0.08 0.14 -0.04 3.95 3.98 1a3dA1 SER 33 HB3 0.01 0.01 -0.20 -0.04 3.93 3.71 1a3dA1 GLY 34 H 0.06 0.07 0.10 -0.55 8.43 8.10 1a3dA1 GLY 34 HA2 0.02 -0.01 0.20 -0.51 4.01 3.70 1a3dA1 GLY 34 HA3 -0.03 0.18 0.48 -0.51 4.01 4.12 1a3dA1 THR 35 H 0.04 0.13 0.09 -0.55 8.28 7.99 1a3dA1 THR 35 HA 0.11 0.15 0.55 -0.75 4.39 4.45 1a3dA1 THR 35 HB 0.03 0.02 0.08 -0.04 4.32 4.41 1a3dA1 THR 35 HG23 0.03 0.04 -0.07 -0.04 1.22 1.18 1a3dA1 PRO 36 HA 0.24 -0.08 0.29 -0.51 4.44 4.38 1a3dA1 PRO 36 HB2 0.04 0.01 -0.07 -0.04 2.28 2.22 1a3dA1 PRO 36 HB3 0.05 -0.04 -0.22 -0.04 2.02 1.77 1a3dA1 PRO 36 HG2 -0.06 0.03 0.02 -0.04 2.03 1.98 1a3dA1 PRO 36 HG3 -0.15 0.10 -0.02 -0.04 2.03 1.93 1a3dA1 PRO 36 HD2 0.04 0.07 0.12 -0.04 3.68 3.87 1a3dA1 PRO 36 HD3 0.09 0.23 0.24 -0.04 3.65 4.18 1a3dA1 VAL 37 H 0.08 -0.05 0.21 -0.55 8.24 7.92 1a3dA1 VAL 37 HA 0.01 0.22 0.29 -0.75 4.13 3.89 1a3dA1 VAL 37 HB -0.06 0.04 0.07 -0.04 2.12 2.12 1a3dA1 VAL 37 HG13 -0.05 0.02 0.06 -0.04 0.97 0.96 1a3dA1 VAL 37 HG23 -0.08 -0.04 0.02 -0.04 0.95 0.80 1a3dA1 ASP 38 H 0.07 0.10 0.01 -0.55 8.40 8.03 1a3dA1 ASP 38 HA 0.03 0.22 0.29 -0.75 4.63 4.42 1a3dA1 ASP 38 HB2 0.04 -0.03 0.23 -0.04 2.71 2.91 1a3dA1 ASP 38 HB3 0.02 0.25 0.13 -0.04 2.70 3.05 1a3dA1 ASP 39 H 0.04 0.25 0.14 -0.55 8.40 8.28 1a3dA1 ASP 39 HA 0.04 0.08 0.40 -0.75 4.63 4.40 1a3dA1 ASP 39 HB2 0.04 0.04 0.15 -0.04 2.71 2.90 1a3dA1 ASP 39 HB3 0.04 0.08 0.03 -0.04 2.70 2.82 1a3dA1 LEU 40 H 0.06 0.16 -0.12 -0.55 8.37 7.93 1a3dA1 LEU 40 HA 0.02 0.16 0.46 -0.75 4.35 4.24 1a3dA1 LEU 40 HB2 -0.05 0.25 0.01 -0.04 1.64 1.81 1a3dA1 LEU 40 HB3 -0.01 -0.15 0.04 -0.04 1.64 1.48 1a3dA1 LEU 40 HG -0.43 -0.06 -0.25 -0.04 1.64 0.86 1a3dA1 LEU 40 HD13 -0.31 0.03 -0.02 -0.04 0.93 0.60 1a3dA1 LEU 40 HD23 -0.70 0.02 -0.10 -0.04 0.89 0.08 1a3dA1 ASP 41 H 0.15 0.06 -0.26 -0.55 8.40 7.80 1a3dA1 ASP 41 HA 0.16 0.07 0.36 -0.75 4.63 4.47 1a3dA1 ASP 41 HB2 0.18 0.00 0.13 -0.04 2.71 2.98 1a3dA1 ASP 41 HB3 0.12 0.06 0.08 -0.04 2.70 2.93 1a3dA1 ARG 42 H 0.06 0.34 -0.30 -0.55 8.46 8.00 1a3dA1 ARG 42 HA -0.05 0.02 0.36 -0.75 4.34 3.91 1a3dA1 ARG 42 HB2 0.02 0.00 0.10 -0.04 1.90 1.99 1a3dA1 ARG 42 HB3 0.01 0.06 -0.01 -0.04 1.80 1.83 1a3dA1 ARG 42 HG2 -0.01 0.01 -0.03 -0.04 1.67 1.61 1a3dA1 ARG 42 HG3 -0.01 0.02 -0.02 -0.04 1.67 1.62 1a3dA1 ARG 42 HD2 -0.09 -0.08 0.16 -0.04 3.22 3.17 1a3dA1 ARG 42 HD3 -0.08 0.04 0.01 -0.04 3.22 3.15 1a3dA1 CYS 43 H 0.07 0.48 -0.16 -0.55 8.50 8.35 1a3dA1 CYS 43 HA 0.09 -0.01 0.37 -0.75 4.58 4.28 1a3dA1 CYS 43 HB2 0.23 0.24 0.15 -0.04 2.97 3.55 1a3dA1 CYS 43 HB3 0.39 -0.04 0.00 -0.04 2.97 3.28 1a3dA1 CYS 44 H 0.13 0.36 -0.24 -0.55 8.50 8.21 1a3dA1 CYS 44 HA 0.26 0.02 0.48 -0.75 4.58 4.59 1a3dA1 CYS 44 HB2 0.17 0.04 -0.04 -0.04 2.97 3.11 1a3dA1 CYS 44 HB3 0.21 0.11 -0.34 -0.04 2.97 2.91 1a3dA1 GLN 45 H -0.04 0.44 -0.18 -0.55 8.47 8.15 1a3dA1 GLN 45 HA -0.25 0.08 0.54 -0.75 4.36 3.98 1a3dA1 GLN 45 HB2 -0.92 -0.02 0.04 -0.04 2.15 1.21 1a3dA1 GLN 45 HB3 -0.27 0.09 0.16 -0.04 2.02 1.97 1a3dA1 GLN 45 HG2 -0.26 -0.03 -0.26 -0.04 2.40 1.81 1a3dA1 GLN 45 HG3 -0.70 0.02 -0.01 -0.04 2.39 1.65 1a3dA1 GLN 45 HE21 -0.12 -0.00 -0.02 -0.04 6.97 6.78 1a3dA1 GLN 45 HE22 -0.34 0.04 -0.06 -0.04 7.69 7.28 1a3dA1 VAL 46 H -0.03 0.61 -0.04 -0.55 8.24 8.22 1a3dA1 VAL 46 HA -0.05 0.01 0.48 -0.75 4.13 3.82 1a3dA1 VAL 46 HB 0.01 0.15 0.16 -0.04 2.12 2.40 1a3dA1 VAL 46 HG13 -0.02 -0.01 -0.08 -0.04 0.97 0.82 1a3dA1 VAL 46 HG23 -0.02 0.02 0.02 -0.04 0.95 0.92 1a3dA1 HIS 47 H 0.10 0.49 -0.20 -0.55 8.41 8.26 1a3dA1 HIS 47 HA -0.17 0.01 0.37 -0.75 4.63 4.09 1a3dA1 HIS 47 HB2 -0.07 0.07 0.12 -0.04 3.26 3.34 1a3dA1 HIS 47 HB3 -0.05 0.14 0.12 -0.04 3.20 3.37 1a3dA1 HIS 47 HD2 -0.40 0.25 -0.15 -0.04 6.97 6.63 1a3dA1 HIS 47 HE1 -1.16 -0.02 -0.09 -0.04 7.75 6.43 1a3dA1 ASP 48 H 0.02 0.49 -0.23 -0.55 8.40 8.13 1a3dA1 ASP 48 HA -0.08 -0.01 0.52 -0.75 4.63 4.31 1a3dA1 ASP 48 HB2 0.13 0.14 0.18 -0.04 2.71 3.12 1a3dA1 ASP 48 HB3 0.05 0.13 0.22 -0.04 2.70 3.06 1a3dA1 ASN 49 H -0.04 0.55 -0.14 -0.55 8.53 8.36 1a3dA1 ASN 49 HA -0.00 0.02 0.40 -0.75 4.76 4.42 1a3dA1 ASN 49 HB2 -0.04 0.13 0.20 -0.04 2.88 3.12 1a3dA1 ASN 49 HB3 -0.03 -0.07 0.03 -0.04 2.79 2.69 1a3dA1 ASN 49 HD21 -0.05 -0.03 -0.03 -0.04 7.03 6.87 1a3dA1 ASN 49 HD22 -0.04 -0.04 -0.01 -0.04 7.74 7.60 1a3dA1 CYS 50 H -0.10 0.51 -0.25 -0.55 8.50 8.11 1a3dA1 CYS 50 HA -0.05 -0.00 0.45 -0.75 4.58 4.22 1a3dA1 CYS 50 HB2 -0.10 0.12 0.12 -0.04 2.97 3.07 1a3dA1 CYS 50 HB3 -0.24 0.13 0.15 -0.04 2.97 2.98 1a3dA1 TYR 51 H -0.11 0.56 -0.11 -0.55 8.29 8.08 1a3dA1 TYR 51 HA -0.19 -0.02 0.50 -0.75 4.56 4.10 1a3dA1 TYR 51 HB2 -0.19 0.17 0.20 -0.04 3.06 3.20 1a3dA1 TYR 51 HB3 -0.12 -0.05 -0.02 -0.04 2.98 2.75 1a3dA1 TYR 51 HD2 -0.28 -0.02 -0.05 -0.04 7.15 6.77 1a3dA1 TYR 51 HE2 -0.76 -0.00 -0.06 -0.04 6.85 5.99 1a3dA1 ASN 52 H 0.04 0.51 -0.20 -0.55 8.53 8.33 1a3dA1 ASN 52 HA 0.04 0.02 0.46 -0.75 4.76 4.52 1a3dA1 ASN 52 HB2 0.02 0.13 0.14 -0.04 2.88 3.12 1a3dA1 ASN 52 HB3 0.03 -0.05 0.02 -0.04 2.79 2.74 1a3dA1 ASN 52 HD21 0.07 -0.05 -0.05 -0.04 7.03 6.95 1a3dA1 ASN 52 HD22 0.04 -0.04 -0.05 -0.04 7.74 7.65 1a3dA1 GLU 53 H -0.00 0.41 -0.28 -0.55 8.60 8.18 1a3dA1 GLU 53 HA -0.01 0.03 0.45 -0.75 4.29 4.01 1a3dA1 GLU 53 HB2 -0.02 0.11 0.15 -0.04 2.09 2.29 1a3dA1 GLU 53 HB3 -0.03 0.07 0.09 -0.04 1.99 2.08 1a3dA1 GLU 53 HG2 -0.02 -0.02 0.01 -0.04 2.34 2.26 1a3dA1 GLU 53 HG3 -0.02 -0.04 -0.02 -0.04 2.34 2.21 1a3dA1 ALA 54 H -0.03 0.45 -0.13 -0.55 8.40 8.14 1a3dA1 ALA 54 HA -0.06 -0.01 0.41 -0.75 4.34 3.92 1a3dA1 ALA 54 HB3 -0.10 0.01 0.09 -0.04 1.41 1.36 1a3dA1 GLU 55 H -0.03 0.43 -0.43 -0.55 8.60 8.02 1a3dA1 GLU 55 HA -0.05 0.14 0.46 -0.75 4.29 4.09 1a3dA1 GLU 55 HB2 0.02 0.15 0.07 -0.04 2.09 2.28 1a3dA1 GLU 55 HB3 0.05 -0.08 0.11 -0.04 1.99 2.02 1a3dA1 GLU 55 HG2 0.05 0.08 0.13 -0.04 2.34 2.56 1a3dA1 GLU 55 HG3 -0.04 0.13 0.08 -0.04 2.34 2.47 1a3dA1 LYS 56 H -0.03 0.45 -0.61 -0.55 8.42 7.68 1a3dA1 LYS 56 HA -0.01 0.07 0.78 -0.75 4.32 4.41 1a3dA1 LYS 56 HB2 -0.02 0.18 0.10 -0.04 1.87 2.09 1a3dA1 LYS 56 HB3 -0.02 -0.12 0.06 -0.04 1.79 1.68 1a3dA1 LYS 56 HG2 -0.00 -0.06 0.06 -0.04 1.46 1.42 1a3dA1 LYS 56 HG3 -0.01 0.17 0.08 -0.04 1.46 1.66 1a3dA1 LYS 56 HD2 -0.01 0.03 0.07 -0.04 1.69 1.73 1a3dA1 LYS 56 HD3 -0.01 -0.07 0.04 -0.04 1.68 1.59 1a3dA1 LYS 56 HE2 0.00 -0.04 0.01 -0.04 2.99 2.92 1a3dA1 LYS 56 HE3 -0.00 0.05 -0.01 -0.04 2.99 2.99 1a3dA1 ILE 57 H -0.06 0.51 -0.12 -0.55 8.25 8.02 1a3dA1 ILE 57 HA -0.06 0.00 0.59 -0.75 4.18 3.95 1a3dA1 ILE 57 HB -0.10 0.11 0.18 -0.04 1.89 2.04 1a3dA1 ILE 57 HG12 -0.06 -0.04 0.00 -0.04 1.49 1.36 1a3dA1 ILE 57 HG13 -0.06 0.05 0.02 -0.04 1.21 1.19 1a3dA1 ILE 57 HG23 -0.10 -0.03 -0.09 -0.04 0.93 0.68 1a3dA1 ILE 57 HD13 -0.06 -0.04 -0.08 -0.04 0.88 0.66 1a3dA1 SER 58 H -0.07 0.09 0.15 -0.55 8.46 8.08 1a3dA1 SER 58 HA -0.09 0.07 0.34 -0.75 4.49 4.05 1a3dA1 SER 58 HB2 -0.08 -0.04 0.14 -0.04 3.95 3.93 1a3dA1 SER 58 HB3 -0.07 0.01 0.06 -0.04 3.93 3.89 1a3dA1 GLY 59 H -0.21 0.16 0.17 -0.55 8.43 8.01 1a3dA1 GLY 59 HA2 -0.99 -0.00 0.30 -0.51 4.01 2.81 1a3dA1 GLY 59 HA3 -0.61 0.04 0.36 -0.51 4.01 3.30 1a3dA1 CYS 60 H -0.39 0.58 -0.18 -0.55 8.50 7.97 1a3dA1 CYS 60 HA -0.35 -0.04 0.54 -0.75 4.58 3.97 1a3dA1 CYS 60 HB2 -0.19 -0.05 -0.01 -0.04 2.97 2.68 1a3dA1 CYS 60 HB3 -0.16 0.16 0.18 -0.04 2.97 3.11 1a3dA1 TRP 61 H -0.04 0.17 0.06 -0.55 7.97 7.61 1a3dA1 TRP 61 HA -0.10 0.21 0.73 -0.75 4.62 4.71 1a3dA1 TRP 61 HB2 0.13 -0.01 0.13 -0.04 3.23 3.44 1a3dA1 TRP 61 HB3 -0.01 -0.06 0.04 -0.04 3.23 3.17 1a3dA1 TRP 61 HD1 -0.01 0.14 -0.15 -0.04 7.22 7.15 1a3dA1 TRP 61 HE1 0.03 0.00 -0.09 -0.04 10.20 10.10 1a3dA1 TRP 61 HE3 0.17 -0.05 -0.00 -0.04 7.59 7.66 1a3dA1 TRP 61 HZ2 0.04 -0.02 -0.01 -0.04 7.44 7.41 1a3dA1 TRP 61 HZ3 0.06 -0.02 0.01 -0.04 7.13 7.14 1a3dA1 TRP 61 HH2 0.04 -0.02 0.01 -0.04 7.19 7.18 1a3dA1 PRO 62 HA -0.27 0.07 0.32 -0.51 4.44 4.06 1a3dA1 PRO 62 HB2 -1.09 -0.00 0.09 -0.04 2.28 1.23 1a3dA1 PRO 62 HB3 -1.85 0.06 0.04 -0.04 2.02 0.23 1a3dA1 PRO 62 HG2 -0.55 0.13 0.07 -0.04 2.03 1.64 1a3dA1 PRO 62 HG3 -0.45 0.02 0.00 -0.04 2.03 1.55 1a3dA1 PRO 62 HD2 -0.11 0.12 0.14 -0.04 3.68 3.78 1a3dA1 PRO 62 HD3 -0.09 0.34 -0.16 -0.04 3.65 3.69 1a3dA1 TYR 63 H -0.17 0.15 -0.05 -0.55 8.29 7.67 1a3dA1 TYR 63 HA 0.10 0.08 0.48 -0.75 4.56 4.46 1a3dA1 TYR 63 HB2 -0.28 0.02 0.07 -0.04 3.06 2.83 1a3dA1 TYR 63 HB3 0.01 -0.01 0.07 -0.04 2.98 3.01 1a3dA1 TYR 63 HD2 0.13 -0.07 0.07 -0.04 7.15 7.24 1a3dA1 TYR 63 HE2 0.40 0.03 -0.01 -0.04 6.85 7.23 1a3dA1 PHE 64 H 0.12 0.39 -0.21 -0.55 8.34 8.08 1a3dA1 PHE 64 HA 0.14 0.11 0.85 -0.75 4.62 4.98 1a3dA1 PHE 64 HB2 0.27 0.11 0.05 -0.04 3.15 3.55 1a3dA1 PHE 64 HB3 0.18 -0.03 0.06 -0.04 3.06 3.24 1a3dA1 PHE 64 HD2 0.07 0.06 -0.14 -0.04 7.28 7.23 1a3dA1 PHE 64 HE2 -0.08 0.01 -0.04 -0.04 7.38 7.23 1a3dA1 PHE 64 HZ -0.02 0.01 -0.02 -0.04 7.32 7.24 1a3dA1 LYS 65 H 0.15 0.24 -0.09 -0.55 8.42 8.16 1a3dA1 LYS 65 HA 0.14 0.02 0.68 -0.75 4.32 4.41 1a3dA1 LYS 65 HB2 0.07 -0.11 -0.06 -0.04 1.87 1.73 1a3dA1 LYS 65 HB3 0.05 0.07 -0.01 -0.04 1.79 1.86 1a3dA1 LYS 65 HG2 0.02 -0.12 -0.27 -0.04 1.46 1.05 1a3dA1 LYS 65 HG3 0.08 0.22 -0.32 -0.04 1.46 1.39 1a3dA1 LYS 65 HD2 0.05 0.02 0.06 -0.04 1.69 1.78 1a3dA1 LYS 65 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.61 1a3dA1 LYS 65 HE2 -0.05 0.03 -0.00 -0.04 2.99 2.93 1a3dA1 LYS 65 HE3 -0.02 -0.20 -0.07 -0.04 2.99 2.65 1a3dA1 THR 66 H 0.06 0.08 0.21 -0.55 8.28 8.08 1a3dA1 THR 66 HA -0.13 0.17 0.57 -0.75 4.39 4.25 1a3dA1 THR 66 HB 0.02 -0.05 0.14 -0.04 4.32 4.38 1a3dA1 THR 66 HG23 -0.02 -0.00 -0.02 -0.04 1.22 1.14 1a3dA1 TYR 67 H -0.33 0.23 0.20 -0.55 8.29 7.85 1a3dA1 TYR 67 HA 0.04 0.12 0.69 -0.75 4.56 4.66 1a3dA1 TYR 67 HB2 0.04 -0.07 0.05 -0.04 3.06 3.04 1a3dA1 TYR 67 HB3 0.01 0.05 -0.08 -0.04 2.98 2.91 1a3dA1 TYR 67 HD2 0.08 -0.02 -0.38 -0.04 7.15 6.79 1a3dA1 TYR 67 HE2 -0.33 0.01 -0.19 -0.04 6.85 6.29 1a3dA1 SER 68 H 0.24 0.16 0.10 -0.55 8.46 8.41 1a3dA1 SER 68 HA 0.17 0.18 0.82 -0.75 4.49 4.91 1a3dA1 SER 68 HB2 0.09 -0.03 0.15 -0.04 3.95 4.12 1a3dA1 SER 68 HB3 0.06 0.02 -0.02 -0.04 3.93 3.95 1a3dA1 TYR 69 H 0.14 0.37 0.26 -0.55 8.29 8.51 1a3dA1 TYR 69 HA 0.05 0.14 1.04 -0.75 4.56 5.03 1a3dA1 TYR 69 HB2 0.07 0.05 0.02 -0.04 3.06 3.15 1a3dA1 TYR 69 HB3 0.21 -0.04 -0.30 -0.04 2.98 2.81 1a3dA1 TYR 69 HD2 0.17 0.00 -0.17 -0.04 7.15 7.11 1a3dA1 TYR 69 HE2 0.04 0.00 -0.12 -0.04 6.85 6.73 1a3dA1 GLU 70 H 0.08 0.48 0.34 -0.55 8.60 8.95 1a3dA1 GLU 70 HA -0.43 0.11 0.66 -0.75 4.29 3.87 1a3dA1 GLU 70 HB2 -0.10 0.03 -0.24 -0.04 2.09 1.74 1a3dA1 GLU 70 HB3 -0.04 -0.03 -0.03 -0.04 1.99 1.85 1a3dA1 GLU 70 HG2 -0.06 -0.01 -0.31 -0.04 2.34 1.93 1a3dA1 GLU 70 HG3 -0.13 -0.00 0.05 -0.04 2.34 2.22 1a3dA1 CYS 71 H -0.12 0.21 0.08 -0.55 8.50 8.12 1a3dA1 CYS 71 HA 0.06 0.51 0.93 -0.75 4.58 5.33 1a3dA1 CYS 71 HB2 0.17 0.03 -0.04 -0.04 2.97 3.09 1a3dA1 CYS 71 HB3 0.04 -0.04 0.17 -0.04 2.97 3.10 1a3dA1 SER 72 H 0.01 0.58 -0.17 -0.55 8.46 8.34 1a3dA1 SER 72 HA -0.01 0.10 0.72 -0.75 4.49 4.55 1a3dA1 SER 72 HB2 0.00 0.01 0.13 -0.04 3.95 4.06 1a3dA1 SER 72 HB3 -0.00 0.01 0.13 -0.04 3.93 4.03 1a3dA1 GLN 73 H 0.01 0.39 -0.50 -0.55 8.47 7.83 1a3dA1 GLN 73 HA 0.02 0.01 0.34 -0.75 4.36 3.98 1a3dA1 GLN 73 HB2 0.01 0.04 -0.04 -0.04 2.15 2.12 1a3dA1 GLN 73 HB3 0.01 0.05 0.04 -0.04 2.02 2.08 1a3dA1 GLN 73 HG2 0.00 -0.14 -0.10 -0.04 2.40 2.12 1a3dA1 GLN 73 HG3 0.00 0.01 -0.02 -0.04 2.39 2.35 1a3dA1 GLN 73 HE21 0.00 0.00 0.04 -0.04 6.97 6.98 1a3dA1 GLN 73 HE22 0.01 -0.01 0.02 -0.04 7.69 7.67 1a3dA1 GLY 74 H 0.03 0.15 0.00 -0.55 8.43 8.06 1a3dA1 GLY 74 HA2 0.02 0.24 0.34 -0.51 4.01 4.10 1a3dA1 GLY 74 HA3 0.02 0.12 0.61 -0.51 4.01 4.25 1a3dA1 THR 75 H 0.02 0.45 -0.82 -0.55 8.28 7.38 1a3dA1 THR 75 HA 0.02 0.15 0.72 -0.75 4.39 4.52 1a3dA1 THR 75 HB 0.01 0.09 0.03 -0.04 4.32 4.41 1a3dA1 THR 75 HG23 0.01 -0.02 -0.21 -0.04 1.22 0.96 1a3dA1 LEU 76 H 0.03 0.21 0.18 -0.55 8.37 8.24 1a3dA1 LEU 76 HA 0.09 0.35 1.07 -0.75 4.35 5.12 1a3dA1 LEU 76 HB2 0.03 0.01 0.08 -0.04 1.64 1.72 1a3dA1 LEU 76 HB3 0.07 -0.05 -0.12 -0.04 1.64 1.51 1a3dA1 LEU 76 HG 0.06 0.04 -0.28 -0.04 1.64 1.43 1a3dA1 LEU 76 HD13 0.02 0.02 -0.06 -0.04 0.93 0.87 1a3dA1 LEU 76 HD23 0.20 0.02 -0.09 -0.04 0.89 0.98 1a3dA1 THR 77 H 0.10 0.44 0.30 -0.55 8.28 8.57 1a3dA1 THR 77 HA 0.03 0.17 0.86 -0.75 4.39 4.69 1a3dA1 THR 77 HB 0.02 -0.08 -0.09 -0.04 4.32 4.13 1a3dA1 THR 77 HG23 0.01 0.04 -0.09 -0.04 1.22 1.14 1a3dA1 CYS 78 H 0.01 0.21 0.12 -0.55 8.50 8.29 1a3dA1 CYS 78 HA 0.07 0.12 0.86 -0.75 4.58 4.88 1a3dA1 CYS 78 HB2 -0.04 -0.01 0.13 -0.04 2.97 3.01 1a3dA1 CYS 78 HB3 -0.06 0.07 0.06 -0.04 2.97 3.00 1a3dA1 LYS 79 H 0.07 0.52 0.19 -0.55 8.42 8.64 1a3dA1 LYS 79 HA 0.01 0.10 0.53 -0.75 4.32 4.20 1a3dA1 LYS 79 HB2 0.04 -0.02 -0.03 -0.04 1.87 1.82 1a3dA1 LYS 79 HB3 0.01 -0.07 0.03 -0.04 1.79 1.72 1a3dA1 LYS 79 HG2 0.00 0.02 -0.15 -0.04 1.46 1.30 1a3dA1 LYS 79 HG3 0.03 0.03 -0.25 -0.04 1.46 1.22 1a3dA1 LYS 79 HD2 -0.00 -0.02 -0.16 -0.04 1.69 1.46 1a3dA1 LYS 79 HD3 -0.00 -0.03 -0.08 -0.04 1.68 1.53 1a3dA1 LYS 79 HE2 -0.06 0.05 -0.30 -0.04 2.99 2.64 1a3dA1 LYS 79 HE3 -0.04 0.01 -0.08 -0.04 2.99 2.84 1a3dA1 GLY 80 H 0.00 0.14 0.14 -0.55 8.43 8.17 1a3dA1 GLY 80 HA2 -0.00 0.13 0.37 -0.51 4.01 4.01 1a3dA1 GLY 80 HA3 -0.00 0.04 0.35 -0.51 4.01 3.88 1a3dA1 ASP 81 H 0.01 0.01 -0.41 -0.55 8.40 7.46 1a3dA1 ASP 81 HA 0.00 0.18 0.47 -0.75 4.63 4.53 1a3dA1 ASP 81 HB2 0.01 0.02 0.11 -0.04 2.71 2.81 1a3dA1 ASP 81 HB3 0.01 -0.02 0.03 -0.04 2.70 2.67 1a3dA1 ASN 82 H 0.01 0.27 -0.40 -0.55 8.53 7.87 1a3dA1 ASN 82 HA 0.03 -0.01 0.40 -0.75 4.76 4.43 1a3dA1 ASN 82 HB2 0.00 0.12 0.04 -0.04 2.88 3.00 1a3dA1 ASN 82 HB3 0.01 -0.09 -0.11 -0.04 2.79 2.56 1a3dA1 ASN 82 HD21 0.09 0.24 0.21 -0.04 7.03 7.52 1a3dA1 ASN 82 HD22 -0.00 0.05 0.01 -0.04 7.74 7.75 1a3dA1 ASN 83 H 0.01 0.04 0.18 -0.55 8.53 8.21 1a3dA1 ASN 83 HA -0.01 0.21 0.51 -0.75 4.76 4.72 1a3dA1 ASN 83 HB2 -0.03 -0.03 0.21 -0.04 2.88 2.99 1a3dA1 ASN 83 HB3 -0.01 0.12 0.15 -0.04 2.79 3.01 1a3dA1 ASN 83 HD21 -0.05 0.10 0.01 -0.04 7.03 7.05 1a3dA1 ASN 83 HD22 -0.05 -0.11 0.02 -0.04 7.74 7.56 1a3dA1 ALA 84 H -0.03 0.18 0.17 -0.55 8.40 8.16 1a3dA1 ALA 84 HA -0.04 0.14 0.29 -0.75 4.34 3.98 1a3dA1 ALA 84 HB3 -0.04 0.03 0.10 -0.04 1.41 1.46 1a3dA1 CYS 85 H -0.06 0.10 -0.04 -0.55 8.50 7.96 1a3dA1 CYS 85 HA -0.08 0.16 0.50 -0.75 4.58 4.40 1a3dA1 CYS 85 HB2 -0.11 0.10 0.05 -0.04 2.97 2.96 1a3dA1 CYS 85 HB3 -0.07 -0.07 0.06 -0.04 2.97 2.84 1a3dA1 ALA 86 H -0.02 0.04 -0.29 -0.55 8.40 7.58 1a3dA1 ALA 86 HA 0.06 0.14 0.26 -0.75 4.34 4.05 1a3dA1 ALA 86 HB3 0.07 0.00 0.08 -0.04 1.41 1.52 1a3dA1 ALA 87 H -0.03 0.54 -0.26 -0.55 8.40 8.10 1a3dA1 ALA 87 HA -0.08 0.03 0.40 -0.75 4.34 3.95 1a3dA1 ALA 87 HB3 -0.04 0.04 0.01 -0.04 1.41 1.38 1a3dA1 SER 88 H -0.07 0.44 -0.24 -0.55 8.46 8.04 1a3dA1 SER 88 HA -0.07 0.03 0.37 -0.75 4.49 4.06 1a3dA1 SER 88 HB2 -0.08 0.10 0.20 -0.04 3.95 4.13 1a3dA1 SER 88 HB3 -0.07 -0.03 -0.02 -0.04 3.93 3.77 1a3dA1 VAL 89 H -0.10 0.53 -0.16 -0.55 8.24 7.96 1a3dA1 VAL 89 HA -0.09 0.01 0.45 -0.75 4.13 3.74 1a3dA1 VAL 89 HB 0.01 0.08 0.08 -0.04 2.12 2.25 1a3dA1 VAL 89 HG13 -0.03 0.02 -0.07 -0.04 0.97 0.85 1a3dA1 VAL 89 HG23 -0.19 0.02 0.01 -0.04 0.95 0.75 1a3dA1 CYS 90 H -0.31 0.59 -0.22 -0.55 8.50 8.01 1a3dA1 CYS 90 HA -1.19 0.02 0.28 -0.75 4.58 2.94 1a3dA1 CYS 90 HB2 -0.81 0.04 0.07 -0.04 2.97 2.23 1a3dA1 CYS 90 HB3 -0.32 0.11 0.12 -0.04 2.97 2.84 1a3dA1 ASP 91 H -0.18 0.43 -0.36 -0.55 8.40 7.75 1a3dA1 ASP 91 HA -0.11 -0.03 0.34 -0.75 4.63 4.07 1a3dA1 ASP 91 HB2 -0.10 0.21 0.20 -0.04 2.71 2.98 1a3dA1 ASP 91 HB3 -0.08 0.02 0.01 -0.04 2.70 2.61 1a3dA1 CYS 92 H -0.10 0.52 -0.14 -0.55 8.50 8.22 1a3dA1 CYS 92 HA -0.08 -0.02 0.33 -0.75 4.58 4.06 1a3dA1 CYS 92 HB2 0.01 0.12 0.11 -0.04 2.97 3.17 1a3dA1 CYS 92 HB3 -0.28 -0.04 0.00 -0.04 2.97 2.62 1a3dA1 ASP 93 H -0.12 0.63 -0.20 -0.55 8.40 8.16 1a3dA1 ASP 93 HA -0.39 -0.01 0.37 -0.75 4.63 3.84 1a3dA1 ASP 93 HB2 -0.15 0.11 0.09 -0.04 2.71 2.71 1a3dA1 ASP 93 HB3 0.05 -0.07 -0.06 -0.04 2.70 2.58 1a3dA1 ARG 94 H -0.13 0.64 -0.13 -0.55 8.46 8.29 1a3dA1 ARG 94 HA -0.05 -0.02 0.35 -0.75 4.34 3.87 1a3dA1 ARG 94 HB2 -0.07 0.01 0.03 -0.04 1.90 1.83 1a3dA1 ARG 94 HB3 -0.08 0.10 0.17 -0.04 1.80 1.95 1a3dA1 ARG 94 HG2 -0.03 -0.01 -0.28 -0.04 1.67 1.31 1a3dA1 ARG 94 HG3 -0.01 -0.06 -0.09 -0.04 1.67 1.48 1a3dA1 ARG 94 HD2 -0.00 0.13 -0.11 -0.04 3.22 3.19 1a3dA1 ARG 94 HD3 -0.03 -0.05 -0.07 -0.04 3.22 3.02 1a3dA1 LEU 95 H -0.07 0.61 -0.02 -0.55 8.37 8.35 1a3dA1 LEU 95 HA -0.06 -0.00 0.38 -0.75 4.35 3.92 1a3dA1 LEU 95 HB2 -0.05 0.10 0.10 -0.04 1.64 1.74 1a3dA1 LEU 95 HB3 -0.04 -0.05 0.03 -0.04 1.64 1.53 1a3dA1 LEU 95 HG -0.06 0.20 0.11 -0.04 1.64 1.85 1a3dA1 LEU 95 HD13 -0.04 -0.02 -0.05 -0.04 0.93 0.78 1a3dA1 LEU 95 HD23 -0.03 -0.02 0.00 -0.04 0.89 0.80 1a3dA1 ALA 96 H -0.12 0.52 -0.19 -0.55 8.40 8.06 1a3dA1 ALA 96 HA -0.23 -0.02 0.46 -0.75 4.34 3.80 1a3dA1 ALA 96 HB3 -0.42 0.02 0.07 -0.04 1.41 1.04 1a3dA1 ALA 97 H -0.21 0.68 -0.07 -0.55 8.40 8.25 1a3dA1 ALA 97 HA -0.51 -0.03 0.31 -0.75 4.34 3.35 1a3dA1 ALA 97 HB3 -0.08 0.03 -0.07 -0.04 1.41 1.25 1a3dA1 ILE 98 H -0.11 0.52 -0.16 -0.55 8.25 7.95 1a3dA1 ILE 98 HA -0.02 0.07 0.55 -0.75 4.18 4.03 1a3dA1 ILE 98 HB -0.04 0.09 0.13 -0.04 1.89 2.03 1a3dA1 ILE 98 HG12 -0.01 0.00 0.04 -0.04 1.49 1.48 1a3dA1 ILE 98 HG13 -0.04 0.18 0.06 -0.04 1.21 1.38 1a3dA1 ILE 98 HG23 -0.01 -0.02 -0.07 -0.04 0.93 0.79 1a3dA1 ILE 98 HD13 -0.02 -0.03 -0.03 -0.04 0.88 0.76 1a3dA1 CYS 99 H -0.09 0.60 -0.09 -0.55 8.50 8.37 1a3dA1 CYS 99 HA 0.04 -0.03 0.41 -0.75 4.58 4.24 1a3dA1 CYS 99 HB2 -0.00 0.11 0.16 -0.04 2.97 3.20 1a3dA1 CYS 99 HB3 0.04 0.08 0.25 -0.04 2.97 3.30 1a3dA1 PHE 100 H 0.02 0.73 -0.09 -0.55 8.34 8.44 1a3dA1 PHE 100 HA -0.04 -0.09 0.25 -0.75 4.62 3.99 1a3dA1 PHE 100 HB2 -0.28 0.18 0.03 -0.04 3.15 3.05 1a3dA1 PHE 100 HB3 -0.48 -0.05 -0.08 -0.04 3.06 2.40 1a3dA1 PHE 100 HD2 -0.63 -0.06 -0.07 -0.04 7.28 6.48 1a3dA1 PHE 100 HE2 -0.29 -0.06 -0.15 -0.04 7.38 6.83 1a3dA1 PHE 100 HZ -0.07 -0.03 -0.08 -0.04 7.32 7.10 1a3dA1 ALA 101 H 0.07 0.34 -0.42 -0.55 8.40 7.84 1a3dA1 ALA 101 HA 0.10 0.01 0.52 -0.75 4.34 4.21 1a3dA1 ALA 101 HB3 0.04 0.02 0.10 -0.04 1.41 1.53 1a3dA1 GLY 102 H 0.07 0.33 -0.17 -0.55 8.43 8.11 1a3dA1 GLY 102 HA2 0.05 0.06 0.60 -0.51 4.01 4.21 1a3dA1 GLY 102 HA3 0.05 -0.05 0.28 -0.51 4.01 3.78 1a3dA1 ALA 103 H 0.09 0.37 -0.05 -0.55 8.40 8.26 1a3dA1 ALA 103 HA 0.06 0.03 0.50 -0.75 4.34 4.17 1a3dA1 ALA 103 HB3 0.07 -0.04 -0.04 -0.04 1.41 1.36 1a3dA1 PRO 104 HA 0.08 0.17 0.53 -0.51 4.44 4.71 1a3dA1 PRO 104 HB2 0.06 -0.03 -0.03 -0.04 2.28 2.24 1a3dA1 PRO 104 HB3 0.05 0.08 0.10 -0.04 2.02 2.21 1a3dA1 PRO 104 HG2 0.05 -0.12 0.11 -0.04 2.03 2.02 1a3dA1 PRO 104 HG3 0.04 0.05 0.09 -0.04 2.03 2.17 1a3dA1 PRO 104 HD2 0.05 -0.03 0.24 -0.04 3.68 3.89 1a3dA1 PRO 104 HD3 0.05 0.29 0.19 -0.04 3.65 4.14 1a3dA1 TYR 105 H 0.16 0.19 0.13 -0.55 8.29 8.23 1a3dA1 TYR 105 HA -0.03 0.10 0.81 -0.75 4.56 4.69 1a3dA1 TYR 105 HB2 -0.10 0.14 0.02 -0.04 3.06 3.07 1a3dA1 TYR 105 HB3 -0.05 -0.03 0.14 -0.04 2.98 2.99 1a3dA1 TYR 105 HD2 -0.26 -0.02 -0.26 -0.04 7.15 6.56 1a3dA1 TYR 105 HE2 -0.43 0.06 -0.16 -0.04 6.85 6.28 1a3dA1 ASN 106 H 0.03 0.17 0.05 -0.55 8.53 8.24 1a3dA1 ASN 106 HA 0.06 0.14 0.74 -0.75 4.76 4.95 1a3dA1 ASN 106 HB2 0.03 0.08 0.00 -0.04 2.88 2.95 1a3dA1 ASN 106 HB3 -0.01 -0.03 0.15 -0.04 2.79 2.87 1a3dA1 ASN 106 HD21 -0.03 0.06 -0.02 -0.04 7.03 7.00 1a3dA1 ASN 106 HD22 -0.01 0.03 0.01 -0.04 7.74 7.72 1a3dA1 ASP 107 H 0.12 0.28 0.15 -0.55 8.40 8.40 1a3dA1 ASP 107 HA 0.24 0.10 0.37 -0.75 4.63 4.58 1a3dA1 ASP 107 HB2 0.07 -0.02 0.12 -0.04 2.71 2.85 1a3dA1 ASP 107 HB3 0.08 0.06 0.03 -0.04 2.70 2.83 1a3dA1 ASN 108 H -0.01 0.00 -0.41 -0.55 8.53 7.56 1a3dA1 ASN 108 HA -0.01 0.18 0.50 -0.75 4.76 4.67 1a3dA1 ASN 108 HB2 -0.04 -0.05 0.00 -0.04 2.88 2.75 1a3dA1 ASN 108 HB3 -0.05 0.05 0.05 -0.04 2.79 2.80 1a3dA1 ASN 108 HD21 -0.00 0.02 0.00 -0.04 7.03 7.01 1a3dA1 ASN 108 HD22 -0.01 0.01 0.01 -0.04 7.74 7.70 1a3dA1 ASN 109 H -0.22 0.60 -0.25 -0.55 8.53 8.10 1a3dA1 ASN 109 HA -0.29 0.21 0.82 -0.75 4.76 4.74 1a3dA1 ASN 109 HB2 -1.04 0.09 0.11 -0.04 2.88 2.00 1a3dA1 ASN 109 HB3 -0.89 -0.18 0.18 -0.04 2.79 1.86 1a3dA1 ASN 109 HD21 -0.09 0.10 -0.06 -0.04 7.03 6.94 1a3dA1 ASN 109 HD22 -0.12 -0.08 -0.01 -0.04 7.74 7.49 1a3dA1 TYR 110 H -0.05 0.26 -0.35 -0.55 8.29 7.60 1a3dA1 TYR 110 HA -0.10 0.07 0.64 -0.75 4.56 4.42 1a3dA1 TYR 110 HB2 0.14 -0.08 0.08 -0.04 3.06 3.16 1a3dA1 TYR 110 HB3 0.02 0.15 0.15 -0.04 2.98 3.26 1a3dA1 TYR 110 HD2 0.12 0.03 -0.03 -0.04 7.15 7.23 1a3dA1 TYR 110 HE2 0.05 0.03 -0.05 -0.04 6.85 6.84 1a3dA1 ASN 111 H -0.43 0.86 0.40 -0.55 8.53 8.81 1a3dA1 ASN 111 HA -0.33 0.01 0.34 -0.75 4.76 4.03 1a3dA1 ASN 111 HB2 -1.01 -0.01 -0.02 -0.04 2.88 1.80 1a3dA1 ASN 111 HB3 -0.56 0.10 -0.37 -0.04 2.79 1.92 1a3dA1 ASN 111 HD21 -0.13 -0.06 -0.01 -0.04 7.03 6.79 1a3dA1 ASN 111 HD22 -0.21 0.04 0.02 -0.04 7.74 7.55 1a3dA1 ILE 112 H -0.19 0.07 -0.17 -0.55 8.25 7.42 1a3dA1 ILE 112 HA -0.12 0.23 0.58 -0.75 4.18 4.12 1a3dA1 ILE 112 HB -0.11 -0.10 -0.03 -0.04 1.89 1.60 1a3dA1 ILE 112 HG12 -0.18 0.00 -0.07 -0.04 1.49 1.21 1a3dA1 ILE 112 HG13 -0.13 -0.02 -0.31 -0.04 1.21 0.71 1a3dA1 ILE 112 HG23 -0.17 0.02 -0.17 -0.04 0.93 0.57 1a3dA1 ILE 112 HD13 -0.11 0.02 -0.36 -0.04 0.88 0.39 1a3dA1 ASP 113 H -0.08 0.18 0.07 -0.55 8.40 8.03 1a3dA1 ASP 113 HA -0.07 0.14 0.59 -0.75 4.63 4.53 1a3dA1 ASP 113 HB2 -0.05 0.12 0.11 -0.04 2.71 2.84 1a3dA1 ASP 113 HB3 -0.05 -0.05 0.20 -0.04 2.70 2.76 1a3dA1 LEU 114 H -0.07 0.31 0.15 -0.55 8.37 8.21 1a3dA1 LEU 114 HA -0.08 0.08 0.30 -0.75 4.35 3.89 1a3dA1 LEU 114 HB2 -0.06 -0.03 0.07 -0.04 1.64 1.58 1a3dA1 LEU 114 HB3 -0.07 0.06 0.05 -0.04 1.64 1.64 1a3dA1 LEU 114 HG -0.08 0.04 0.02 -0.04 1.64 1.58 1a3dA1 LEU 114 HD13 -0.06 -0.00 -0.02 -0.04 0.93 0.81 1a3dA1 LEU 114 HD23 -0.09 0.02 -0.05 -0.04 0.89 0.73 1a3dA1 LYS 115 H -0.05 0.05 -0.19 -0.55 8.42 7.68 1a3dA1 LYS 115 HA -0.04 0.18 0.41 -0.75 4.32 4.12 1a3dA1 LYS 115 HB2 -0.03 -0.07 0.07 -0.04 1.87 1.79 1a3dA1 LYS 115 HB3 -0.03 0.05 -0.04 -0.04 1.79 1.73 1a3dA1 LYS 115 HG2 -0.03 0.07 0.01 -0.04 1.46 1.47 1a3dA1 LYS 115 HG3 -0.03 -0.03 0.01 -0.04 1.46 1.36 1a3dA1 LYS 115 HD2 -0.02 0.01 -0.02 -0.04 1.69 1.62 1a3dA1 LYS 115 HD3 -0.02 0.02 -0.01 -0.04 1.68 1.63 1a3dA1 LYS 115 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.93 1a3dA1 LYS 115 HE3 -0.02 0.01 -0.00 -0.04 2.99 2.93 1a3dA1 ALA 116 H -0.04 0.08 -0.32 -0.55 8.40 7.57 1a3dA1 ALA 116 HA -0.03 0.12 0.42 -0.75 4.34 4.09 1a3dA1 ALA 116 HB3 -0.04 0.00 0.06 -0.04 1.41 1.40 1a3dA1 ARG 117 H -0.05 0.30 -0.11 -0.55 8.46 8.05 1a3dA1 ARG 117 HA -0.04 0.22 1.03 -0.75 4.34 4.80 1a3dA1 ARG 117 HB2 -0.07 0.04 -0.11 -0.04 1.90 1.72 1a3dA1 ARG 117 HB3 -0.05 -0.04 0.02 -0.04 1.80 1.68 1a3dA1 ARG 117 HG2 -0.06 -0.07 -0.22 -0.04 1.67 1.29 1a3dA1 ARG 117 HG3 -0.08 -0.05 -0.08 -0.04 1.67 1.42 1a3dA1 ARG 117 HD2 -0.05 -0.02 0.02 -0.04 3.22 3.13 1a3dA1 ARG 117 HD3 -0.04 0.07 -0.05 -0.04 3.22 3.15 1a3dA1 CYS 118 H -0.05 0.42 -0.05 -0.55 8.50 8.28 1a3dA1 CYS 118 HA -0.04 0.11 0.98 -0.75 4.58 4.88 1a3dA1 CYS 118 HB2 -0.09 0.11 0.23 -0.04 2.97 3.19 1a3dA1 CYS 118 HB3 -0.13 0.16 0.13 -0.04 2.97 3.09 1a3dA1 GLN 119 H -0.02 0.27 -0.27 -0.55 8.47 7.90 1a3dA1 GLN 119 HA -0.01 0.07 0.12 -0.75 4.36 3.78 1a3dA1 GLN 119 HB2 0.00 -0.16 -0.01 -0.04 2.15 1.94 1a3dA1 GLN 119 HB3 -0.01 0.10 0.21 -0.04 2.02 2.28 1a3dA1 GLN 119 HG2 0.01 -0.02 0.03 -0.04 2.40 2.38 1a3dA1 GLN 119 HG3 0.00 0.03 0.04 -0.04 2.39 2.42 1a3dA1 GLN 119 HE21 0.00 0.02 0.01 -0.04 6.97 6.96 1a3dA1 GLN 119 HE22 -0.00 0.01 0.01 -0.04 7.69 7.67