============================================================================= 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 57.488 18.806 7.825 -99.200 -91.000 PHE 5 1.000 53.548 9.591 13.688 -99.200 -91.000 TRP 18 1.040 50.142 14.976 8.278 -99.200 -91.000 TRP6 18 1.020 50.789 14.495 10.511 -99.200 -91.000 TRP 19 1.040 46.600 17.624 6.459 -99.200 -91.000 TRP6 19 1.020 47.348 18.908 8.277 -99.200 -91.000 PHE 21 1.000 45.457 8.094 9.791 -99.200 -91.000 TYR 24 0.840 39.658 8.494 14.285 -99.200 -91.000 TYR 27 0.840 43.677 9.682 24.683 -99.200 -91.000 HIS 47 0.900 53.279 8.667 18.087 -99.200 -91.000 TYR 51 0.840 56.416 11.088 19.769 -99.200 -91.000 TRP 61 1.040 63.354 18.988 23.685 -99.200 -91.000 TRP6 61 1.020 65.422 20.031 23.340 -99.200 -91.000 TYR 63 0.840 55.235 15.131 17.067 -99.200 -91.000 PHE 64 1.000 60.585 20.947 18.116 -99.200 -91.000 TYR 67 0.840 62.408 9.085 12.878 -99.200 -91.000 TYR 69 0.840 61.671 6.924 7.763 -99.200 -91.000 PHE 100 1.000 48.114 6.353 13.493 -99.200 -91.000 TYR 105 0.840 39.827 8.019 9.781 -99.200 -91.000 TYR 110 0.840 38.317 14.685 10.695 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a3fA1 ASN 1 HA 0.15 0.10 -0.14 -0.75 4.76 4.11 1a3fA1 ASN 1 HB2 0.18 0.08 0.02 -0.04 2.88 3.12 1a3fA1 ASN 1 HB3 0.09 0.10 -0.59 -0.04 2.79 2.35 1a3fA1 ASN 1 HD21 0.01 -0.01 0.00 -0.04 7.03 6.99 1a3fA1 ASN 1 HD22 0.03 0.10 -0.06 -0.04 7.74 7.77 1a3fA1 LEU 2 H 0.15 0.60 0.20 -0.55 8.37 8.78 1a3fA1 LEU 2 HA -0.01 0.05 0.46 -0.75 4.35 4.09 1a3fA1 LEU 2 HB2 -0.17 0.12 0.24 -0.04 1.64 1.78 1a3fA1 LEU 2 HB3 -0.21 -0.03 0.12 -0.04 1.64 1.47 1a3fA1 LEU 2 HG -0.39 -0.04 -0.05 -0.04 1.64 1.12 1a3fA1 LEU 2 HD13 -0.87 0.00 0.06 -0.04 0.93 0.08 1a3fA1 LEU 2 HD23 -0.16 0.00 0.01 -0.04 0.89 0.70 1a3fA1 TYR 3 H 0.09 0.15 -0.21 -0.55 8.29 7.77 1a3fA1 TYR 3 HA -0.32 0.08 0.50 -0.75 4.56 4.07 1a3fA1 TYR 3 HB2 -0.07 0.02 0.07 -0.04 3.06 3.03 1a3fA1 TYR 3 HB3 -0.10 0.03 -0.03 -0.04 2.98 2.84 1a3fA1 TYR 3 HD2 -0.07 0.00 0.02 -0.04 7.15 7.07 1a3fA1 TYR 3 HE2 0.02 0.02 -0.01 -0.04 6.85 6.84 1a3fA1 GLN 4 H -0.00 0.23 -0.21 -0.55 8.47 7.94 1a3fA1 GLN 4 HA 0.01 0.02 0.36 -0.75 4.36 3.99 1a3fA1 GLN 4 HB2 -0.31 0.31 0.05 -0.04 2.15 2.15 1a3fA1 GLN 4 HB3 -0.26 -0.06 -0.01 -0.04 2.02 1.65 1a3fA1 GLN 4 HG2 0.00 -0.04 0.01 -0.04 2.40 2.33 1a3fA1 GLN 4 HG3 -0.08 -0.10 0.04 -0.04 2.39 2.21 1a3fA1 GLN 4 HE21 -0.13 0.40 0.18 -0.04 6.97 7.38 1a3fA1 GLN 4 HE22 0.08 -0.06 0.04 -0.04 7.69 7.71 1a3fA1 PHE 5 H 0.07 0.44 -0.30 -0.55 8.34 8.00 1a3fA1 PHE 5 HA -0.08 0.02 0.38 -0.75 4.62 4.18 1a3fA1 PHE 5 HB2 0.16 0.09 0.02 -0.04 3.15 3.38 1a3fA1 PHE 5 HB3 -0.11 0.10 0.11 -0.04 3.06 3.13 1a3fA1 PHE 5 HD2 0.07 -0.01 0.00 -0.04 7.28 7.29 1a3fA1 PHE 5 HE2 -0.15 0.04 -0.02 -0.04 7.38 7.21 1a3fA1 PHE 5 HZ -0.72 0.00 -0.08 -0.04 7.32 6.49 1a3fA1 LYS 6 H -0.52 0.49 -0.15 -0.55 8.42 7.69 1a3fA1 LYS 6 HA -0.84 -0.01 0.34 -0.75 4.32 3.05 1a3fA1 LYS 6 HB2 -2.21 0.01 0.14 -0.04 1.87 -0.23 1a3fA1 LYS 6 HB3 -0.74 0.22 0.22 -0.04 1.79 1.45 1a3fA1 LYS 6 HG2 -0.45 0.02 -0.29 -0.04 1.46 0.70 1a3fA1 LYS 6 HG3 -1.03 -0.10 0.04 -0.04 1.46 0.33 1a3fA1 LYS 6 HD2 -0.68 -0.07 -0.01 -0.04 1.69 0.88 1a3fA1 LYS 6 HD3 -0.99 0.02 0.01 -0.04 1.68 0.68 1a3fA1 LYS 6 HE2 -0.12 -0.02 -0.04 -0.04 2.99 2.77 1a3fA1 LYS 6 HE3 -0.04 -0.02 -0.01 -0.04 2.99 2.88 1a3fA1 ASN 7 H -0.20 0.43 -0.38 -0.55 8.53 7.84 1a3fA1 ASN 7 HA -0.08 0.04 0.51 -0.75 4.76 4.47 1a3fA1 ASN 7 HB2 0.06 0.12 0.06 -0.04 2.88 3.07 1a3fA1 ASN 7 HB3 0.08 -0.06 0.06 -0.04 2.79 2.82 1a3fA1 ASN 7 HD21 0.02 -0.07 -0.09 -0.04 7.03 6.85 1a3fA1 ASN 7 HD22 0.06 -0.05 -0.13 -0.04 7.74 7.58 1a3fA1 MET 8 H -0.14 0.51 -0.35 -0.55 8.47 7.94 1a3fA1 MET 8 HA 0.03 0.03 0.57 -0.75 4.52 4.39 1a3fA1 MET 8 HB2 -0.06 0.20 0.16 -0.04 2.15 2.40 1a3fA1 MET 8 HB3 -0.06 -0.06 -0.09 -0.04 2.03 1.78 1a3fA1 MET 8 HG2 -0.10 -0.08 -0.08 -0.04 2.63 2.34 1a3fA1 MET 8 HG3 -0.28 0.21 -0.06 -0.04 2.56 2.39 1a3fA1 MET 8 HE3 -0.39 0.00 -0.12 -0.04 2.10 1.55 1a3fA1 ILE 9 H -0.28 0.47 -0.03 -0.55 8.25 7.87 1a3fA1 ILE 9 HA -0.16 0.03 0.41 -0.75 4.18 3.71 1a3fA1 ILE 9 HB -0.17 0.10 0.07 -0.04 1.89 1.85 1a3fA1 ILE 9 HG12 -0.20 -0.01 -0.04 -0.04 1.49 1.20 1a3fA1 ILE 9 HG13 -0.42 -0.04 -0.02 -0.04 1.21 0.68 1a3fA1 ILE 9 HG23 -0.19 0.01 -0.14 -0.04 0.93 0.57 1a3fA1 ILE 9 HD13 -1.17 0.05 -0.06 -0.04 0.88 -0.34 1a3fA1 LYS 10 H -0.07 0.23 -0.51 -0.55 8.42 7.52 1a3fA1 LYS 10 HA 0.02 0.17 0.24 -0.75 4.32 4.00 1a3fA1 LYS 10 HB2 -0.03 0.07 0.10 -0.04 1.87 1.96 1a3fA1 LYS 10 HB3 -0.00 0.07 -0.01 -0.04 1.79 1.81 1a3fA1 LYS 10 HG2 0.01 -0.07 -0.00 -0.04 1.46 1.36 1a3fA1 LYS 10 HG3 0.02 -0.02 -0.04 -0.04 1.46 1.38 1a3fA1 LYS 10 HD2 0.05 0.07 0.05 -0.04 1.69 1.81 1a3fA1 LYS 10 HD3 0.06 -0.07 0.01 -0.04 1.68 1.64 1a3fA1 LYS 10 HE2 0.06 0.10 -0.01 -0.04 2.99 3.11 1a3fA1 LYS 10 HE3 0.05 -0.12 0.01 -0.04 2.99 2.89 1a3fA1 CYS 11 H -0.00 0.25 -0.41 -0.55 8.50 7.79 1a3fA1 CYS 11 HA 0.02 -0.04 0.33 -0.75 4.58 4.13 1a3fA1 CYS 11 HB2 0.06 0.07 0.15 -0.04 2.97 3.20 1a3fA1 CYS 11 HB3 0.02 0.20 0.10 -0.04 2.97 3.26 1a3fA1 THR 12 H -0.02 0.38 -0.18 -0.55 8.28 7.91 1a3fA1 THR 12 HA 0.01 0.12 0.72 -0.75 4.39 4.49 1a3fA1 THR 12 HB -0.00 0.01 0.01 -0.04 4.32 4.29 1a3fA1 THR 12 HG23 -0.01 -0.00 -0.15 -0.04 1.22 1.01 1a3fA1 VAL 13 H 0.01 0.62 -0.21 -0.55 8.24 8.11 1a3fA1 VAL 13 HA 0.05 0.15 0.85 -0.75 4.13 4.42 1a3fA1 VAL 13 HB 0.07 0.08 0.14 -0.04 2.12 2.37 1a3fA1 VAL 13 HG13 0.20 -0.08 -0.00 -0.04 0.97 1.05 1a3fA1 VAL 13 HG23 0.03 -0.00 -0.24 -0.04 0.95 0.69 1a3fA1 PRO 14 HA 0.04 0.08 0.40 -0.51 4.44 4.45 1a3fA1 PRO 14 HB2 0.02 -0.06 -0.03 -0.04 2.28 2.17 1a3fA1 PRO 14 HB3 0.02 0.12 0.10 -0.04 2.02 2.22 1a3fA1 PRO 14 HG2 0.02 -0.12 0.04 -0.04 2.03 1.93 1a3fA1 PRO 14 HG3 0.02 0.04 0.01 -0.04 2.03 2.06 1a3fA1 PRO 14 HD2 0.03 0.16 -0.06 -0.04 3.68 3.77 1a3fA1 PRO 14 HD3 0.02 0.27 -0.38 -0.04 3.65 3.52 1a3fA1 SER 15 H 0.03 0.11 -0.27 -0.55 8.46 7.78 1a3fA1 SER 15 HA 0.01 0.04 0.39 -0.75 4.49 4.17 1a3fA1 SER 15 HB2 -0.01 -0.02 -0.03 -0.04 3.95 3.85 1a3fA1 SER 15 HB3 0.01 -0.02 0.07 -0.04 3.93 3.95 1a3fA1 ARG 16 H 0.07 0.52 -0.37 -0.55 8.46 8.13 1a3fA1 ARG 16 HA -0.05 0.17 1.06 -0.75 4.34 4.77 1a3fA1 ARG 16 HB2 0.21 0.10 -0.03 -0.04 1.90 2.13 1a3fA1 ARG 16 HB3 -0.16 -0.03 -0.05 -0.04 1.80 1.51 1a3fA1 ARG 16 HG2 -0.23 0.01 -0.09 -0.04 1.67 1.31 1a3fA1 ARG 16 HG3 -0.05 -0.04 -0.23 -0.04 1.67 1.31 1a3fA1 ARG 16 HD2 -0.03 0.06 -0.07 -0.04 3.22 3.14 1a3fA1 ARG 16 HD3 -0.84 -0.04 -0.07 -0.04 3.22 2.23 1a3fA1 SER 17 H -0.07 0.10 0.15 -0.55 8.46 8.10 1a3fA1 SER 17 HA 0.13 0.17 0.58 -0.75 4.49 4.61 1a3fA1 SER 17 HB2 0.08 0.13 0.09 -0.04 3.95 4.21 1a3fA1 SER 17 HB3 0.01 -0.00 0.14 -0.04 3.93 4.03 1a3fA1 TRP 18 H 0.24 0.24 0.16 -0.55 7.97 8.06 1a3fA1 TRP 18 HA 0.12 0.11 0.29 -0.75 4.62 4.39 1a3fA1 TRP 18 HB2 -0.19 0.10 0.12 -0.04 3.23 3.22 1a3fA1 TRP 18 HB3 -0.22 0.02 0.16 -0.04 3.23 3.15 1a3fA1 TRP 18 HD1 -0.84 -0.02 -0.03 -0.04 7.22 6.28 1a3fA1 TRP 18 HE1 -0.99 0.01 -0.06 -0.04 10.20 9.12 1a3fA1 TRP 18 HE3 -0.27 0.01 -0.01 -0.04 7.59 7.29 1a3fA1 TRP 18 HZ2 -0.40 -0.00 -0.04 -0.04 7.44 6.96 1a3fA1 TRP 18 HZ3 -0.13 0.03 -0.07 -0.04 7.13 6.92 1a3fA1 TRP 18 HH2 -0.16 0.02 -0.01 -0.04 7.19 7.00 1a3fA1 TRP 19 H -0.06 0.05 -0.44 -0.55 7.97 6.97 1a3fA1 TRP 19 HA -0.52 0.10 0.31 -0.75 4.62 3.76 1a3fA1 TRP 19 HB2 -0.10 -0.01 -0.03 -0.04 3.23 3.05 1a3fA1 TRP 19 HB3 -0.11 0.05 -0.01 -0.04 3.23 3.12 1a3fA1 TRP 19 HD1 0.06 -0.00 -0.00 -0.04 7.22 7.23 1a3fA1 TRP 19 HE1 0.18 0.02 -0.02 -0.04 10.20 10.34 1a3fA1 TRP 19 HE3 -0.24 -0.01 0.01 -0.04 7.59 7.31 1a3fA1 TRP 19 HZ2 0.20 0.01 -0.03 -0.04 7.44 7.57 1a3fA1 TRP 19 HZ3 -0.11 0.04 -0.03 -0.04 7.13 6.99 1a3fA1 TRP 19 HH2 0.09 0.01 -0.03 -0.04 7.19 7.23 1a3fA1 ASP 20 H -0.12 0.63 -0.34 -0.55 8.40 8.03 1a3fA1 ASP 20 HA -0.27 0.07 0.41 -0.75 4.63 4.08 1a3fA1 ASP 20 HB2 -0.82 0.19 0.03 -0.04 2.71 2.07 1a3fA1 ASP 20 HB3 -0.85 -0.03 -0.06 -0.04 2.70 1.72 1a3fA1 PHE 21 H -0.10 0.31 -0.30 -0.55 8.34 7.69 1a3fA1 PHE 21 HA -0.04 0.10 0.61 -0.75 4.62 4.54 1a3fA1 PHE 21 HB2 -0.08 0.09 -0.01 -0.04 3.15 3.11 1a3fA1 PHE 21 HB3 -0.30 -0.04 0.07 -0.04 3.06 2.75 1a3fA1 PHE 21 HD2 -0.39 -0.02 -0.08 -0.04 7.28 6.75 1a3fA1 PHE 21 HE2 -0.11 0.06 -0.19 -0.04 7.38 7.10 1a3fA1 PHE 21 HZ -0.06 0.04 -0.11 -0.04 7.32 7.15 1a3fA1 ALA 22 H -0.08 0.26 -0.57 -0.55 8.40 7.46 1a3fA1 ALA 22 HA -0.17 0.09 0.37 -0.75 4.34 3.88 1a3fA1 ALA 22 HB3 -0.33 0.04 0.04 -0.04 1.41 1.12 1a3fA1 ASP 23 H 0.20 0.17 -0.51 -0.55 8.40 7.72 1a3fA1 ASP 23 HA 0.04 0.22 0.63 -0.75 4.63 4.77 1a3fA1 ASP 23 HB2 0.03 0.06 -0.13 -0.04 2.71 2.63 1a3fA1 ASP 23 HB3 0.01 -0.02 0.14 -0.04 2.70 2.79 1a3fA1 TYR 24 H 0.17 0.50 -0.05 -0.55 8.29 8.36 1a3fA1 TYR 24 HA 0.01 0.16 1.08 -0.75 4.56 5.06 1a3fA1 TYR 24 HB2 0.03 0.18 -0.10 -0.04 3.06 3.13 1a3fA1 TYR 24 HB3 -0.01 -0.04 0.04 -0.04 2.98 2.93 1a3fA1 TYR 24 HD2 -0.25 0.02 -0.25 -0.04 7.15 6.64 1a3fA1 TYR 24 HE2 -0.91 -0.12 -0.14 -0.04 6.85 5.64 1a3fA1 GLY 25 H -0.37 0.84 0.31 -0.55 8.43 8.67 1a3fA1 GLY 25 HA2 -0.11 0.08 0.38 -0.51 4.01 3.84 1a3fA1 GLY 25 HA3 0.09 -0.18 0.41 -0.51 4.01 3.83 1a3fA1 CYS 26 H 0.03 -0.02 0.19 -0.55 8.50 8.15 1a3fA1 CYS 26 HA -0.18 0.19 0.70 -0.75 4.58 4.53 1a3fA1 CYS 26 HB2 -0.35 -0.08 -0.07 -0.04 2.97 2.43 1a3fA1 CYS 26 HB3 -0.55 0.29 0.12 -0.04 2.97 2.78 1a3fA1 TYR 27 H 0.12 -0.10 -0.00 -0.55 8.29 7.76 1a3fA1 TYR 27 HA 0.07 0.25 0.69 -0.75 4.56 4.80 1a3fA1 TYR 27 HB2 0.09 -0.00 -0.09 -0.04 3.06 3.01 1a3fA1 TYR 27 HB3 0.08 0.12 -0.27 -0.04 2.98 2.87 1a3fA1 TYR 27 HD2 0.05 0.01 -0.25 -0.04 7.15 6.92 1a3fA1 TYR 27 HE2 0.03 -0.02 -0.76 -0.04 6.85 6.06 1a3fA1 CYS 28 H 0.18 0.12 0.02 -0.55 8.50 8.27 1a3fA1 CYS 28 HA 0.23 0.06 0.56 -0.75 4.58 4.67 1a3fA1 CYS 28 HB2 0.21 -0.10 0.21 -0.04 2.97 3.25 1a3fA1 CYS 28 HB3 0.16 0.43 0.10 -0.04 2.97 3.62 1a3fA1 GLY 29 H 0.21 0.18 0.16 -0.55 8.43 8.43 1a3fA1 GLY 29 HA2 0.11 -0.09 0.41 -0.51 4.01 3.92 1a3fA1 GLY 29 HA3 0.07 0.37 0.69 -0.51 4.01 4.63 1a3fA1 ARG 30 H 0.05 0.18 -0.11 -0.55 8.46 8.03 1a3fA1 ARG 30 HA 0.06 0.07 0.43 -0.75 4.34 4.15 1a3fA1 ARG 30 HB2 -0.02 -0.08 0.14 -0.04 1.90 1.90 1a3fA1 ARG 30 HB3 0.01 -0.03 0.11 -0.04 1.80 1.85 1a3fA1 ARG 30 HG2 0.01 -0.04 0.04 -0.04 1.67 1.64 1a3fA1 ARG 30 HG3 0.03 0.02 0.08 -0.04 1.67 1.76 1a3fA1 ARG 30 HD2 -0.04 -0.06 0.01 -0.04 3.22 3.10 1a3fA1 ARG 30 HD3 -0.03 -0.03 0.04 -0.04 3.22 3.17 1a3fA1 GLY 31 H -0.03 -0.04 0.04 -0.55 8.43 7.85 1a3fA1 GLY 31 HA2 -0.13 -0.20 0.51 -0.51 4.01 3.68 1a3fA1 GLY 31 HA3 -0.19 0.50 0.37 -0.51 4.01 4.18 1a3fA1 GLY 32 H -0.12 -0.40 0.31 -0.55 8.43 7.67 1a3fA1 GLY 32 HA2 0.32 0.10 0.43 -0.51 4.01 4.35 1a3fA1 GLY 32 HA3 0.11 0.02 0.28 -0.51 4.01 3.92 1a3fA1 SER 33 H -0.15 -0.16 0.23 -0.55 8.46 7.83 1a3fA1 SER 33 HA 0.15 0.20 0.87 -0.75 4.49 4.96 1a3fA1 SER 33 HB2 -0.02 -0.06 -0.00 -0.04 3.95 3.82 1a3fA1 SER 33 HB3 0.02 0.20 0.01 -0.04 3.93 4.11 1a3fA1 GLY 34 H 0.10 0.12 0.16 -0.55 8.43 8.27 1a3fA1 GLY 34 HA2 0.04 -0.30 0.36 -0.51 4.01 3.60 1a3fA1 GLY 34 HA3 0.01 0.17 0.87 -0.51 4.01 4.55 1a3fA1 THR 35 H 0.13 0.36 0.16 -0.55 8.28 8.38 1a3fA1 THR 35 HA 0.13 0.17 0.58 -0.75 4.39 4.52 1a3fA1 THR 35 HB 0.06 -0.00 0.04 -0.04 4.32 4.38 1a3fA1 THR 35 HG23 0.04 0.03 -0.01 -0.04 1.22 1.25 1a3fA1 PRO 36 HA 0.28 -0.11 0.38 -0.51 4.44 4.47 1a3fA1 PRO 36 HB2 0.04 0.05 -0.02 -0.04 2.28 2.32 1a3fA1 PRO 36 HB3 0.07 -0.04 -0.25 -0.04 2.02 1.76 1a3fA1 PRO 36 HG2 -0.08 0.06 0.03 -0.04 2.03 2.00 1a3fA1 PRO 36 HG3 -0.24 0.09 -0.04 -0.04 2.03 1.80 1a3fA1 PRO 36 HD2 0.00 0.12 0.13 -0.04 3.68 3.89 1a3fA1 PRO 36 HD3 -0.08 0.18 0.02 -0.04 3.65 3.73 1a3fA1 VAL 37 H 0.13 -0.05 0.26 -0.55 8.24 8.02 1a3fA1 VAL 37 HA 0.05 0.23 0.60 -0.75 4.13 4.25 1a3fA1 VAL 37 HB 0.00 0.03 0.12 -0.04 2.12 2.24 1a3fA1 VAL 37 HG13 0.01 0.02 0.09 -0.04 0.97 1.05 1a3fA1 VAL 37 HG23 0.02 -0.05 0.06 -0.04 0.95 0.94 1a3fA1 ASP 38 H 0.10 -0.03 -0.07 -0.55 8.40 7.86 1a3fA1 ASP 38 HA 0.05 0.26 0.39 -0.75 4.63 4.58 1a3fA1 ASP 38 HB2 0.06 -0.06 0.20 -0.04 2.71 2.87 1a3fA1 ASP 38 HB3 0.05 0.24 -0.04 -0.04 2.70 2.91 1a3fA1 ASP 39 H 0.05 0.24 0.14 -0.55 8.40 8.27 1a3fA1 ASP 39 HA 0.04 0.12 0.45 -0.75 4.63 4.49 1a3fA1 ASP 39 HB2 0.04 -0.00 0.23 -0.04 2.71 2.93 1a3fA1 ASP 39 HB3 0.04 0.11 0.08 -0.04 2.70 2.88 1a3fA1 LEU 40 H 0.01 0.21 -0.03 -0.55 8.37 8.02 1a3fA1 LEU 40 HA 0.02 0.15 0.31 -0.75 4.35 4.07 1a3fA1 LEU 40 HB2 -0.16 0.24 0.02 -0.04 1.64 1.70 1a3fA1 LEU 40 HB3 -0.31 -0.12 0.02 -0.04 1.64 1.20 1a3fA1 LEU 40 HG -0.52 -0.06 -0.19 -0.04 1.64 0.83 1a3fA1 LEU 40 HD13 -0.44 0.04 0.02 -0.04 0.93 0.51 1a3fA1 LEU 40 HD23 -0.69 0.03 -0.09 -0.04 0.89 0.10 1a3fA1 ASP 41 H 0.11 0.04 -0.41 -0.55 8.40 7.59 1a3fA1 ASP 41 HA 0.19 0.09 0.34 -0.75 4.63 4.50 1a3fA1 ASP 41 HB2 0.22 0.02 0.12 -0.04 2.71 3.03 1a3fA1 ASP 41 HB3 0.16 0.04 0.10 -0.04 2.70 2.96 1a3fA1 ARG 42 H 0.07 0.47 -0.35 -0.55 8.46 8.11 1a3fA1 ARG 42 HA -0.03 0.01 0.55 -0.75 4.34 4.13 1a3fA1 ARG 42 HB2 0.02 -0.03 0.09 -0.04 1.90 1.93 1a3fA1 ARG 42 HB3 0.04 0.36 0.30 -0.04 1.80 2.45 1a3fA1 ARG 42 HG2 0.02 0.01 -0.03 -0.04 1.67 1.62 1a3fA1 ARG 42 HG3 0.01 -0.03 -0.36 -0.04 1.67 1.24 1a3fA1 ARG 42 HD2 -0.02 0.01 0.01 -0.04 3.22 3.18 1a3fA1 ARG 42 HD3 -0.01 0.02 -0.02 -0.04 3.22 3.16 1a3fA1 CYS 43 H 0.10 0.40 -0.09 -0.55 8.50 8.36 1a3fA1 CYS 43 HA 0.08 0.02 0.30 -0.75 4.58 4.23 1a3fA1 CYS 43 HB2 0.36 0.19 0.14 -0.04 2.97 3.62 1a3fA1 CYS 43 HB3 0.30 -0.01 -0.05 -0.04 2.97 3.17 1a3fA1 CYS 44 H 0.22 0.39 -0.22 -0.55 8.50 8.34 1a3fA1 CYS 44 HA 0.29 0.04 0.43 -0.75 4.58 4.58 1a3fA1 CYS 44 HB2 0.25 -0.01 -0.04 -0.04 2.97 3.13 1a3fA1 CYS 44 HB3 0.28 0.17 -0.37 -0.04 2.97 3.02 1a3fA1 GLN 45 H 0.04 0.28 -0.39 -0.55 8.47 7.86 1a3fA1 GLN 45 HA -0.11 0.07 0.26 -0.75 4.36 3.82 1a3fA1 GLN 45 HB2 -0.76 -0.03 0.06 -0.04 2.15 1.38 1a3fA1 GLN 45 HB3 -0.20 0.12 0.21 -0.04 2.02 2.10 1a3fA1 GLN 45 HG2 -0.21 -0.02 -0.31 -0.04 2.40 1.82 1a3fA1 GLN 45 HG3 -0.57 0.01 -0.05 -0.04 2.39 1.73 1a3fA1 GLN 45 HE21 -0.20 -0.01 -0.04 -0.04 6.97 6.68 1a3fA1 GLN 45 HE22 -0.54 0.03 -0.13 -0.04 7.69 7.01 1a3fA1 VAL 46 H -0.01 0.71 -0.03 -0.55 8.24 8.36 1a3fA1 VAL 46 HA -0.04 -0.01 0.46 -0.75 4.13 3.79 1a3fA1 VAL 46 HB 0.01 0.12 0.12 -0.04 2.12 2.33 1a3fA1 VAL 46 HG13 -0.01 -0.02 -0.08 -0.04 0.97 0.82 1a3fA1 VAL 46 HG23 -0.02 0.06 0.01 -0.04 0.95 0.97 1a3fA1 HIS 47 H 0.09 0.61 -0.15 -0.55 8.41 8.41 1a3fA1 HIS 47 HA -0.17 -0.01 0.39 -0.75 4.63 4.09 1a3fA1 HIS 47 HB2 -0.11 0.05 0.11 -0.04 3.26 3.26 1a3fA1 HIS 47 HB3 -0.10 0.16 0.15 -0.04 3.20 3.36 1a3fA1 HIS 47 HD2 -0.36 0.08 -0.14 -0.04 6.97 6.50 1a3fA1 HIS 47 HE1 -0.97 -0.02 -0.07 -0.04 7.75 6.65 1a3fA1 ASP 48 H -0.01 0.63 -0.18 -0.55 8.40 8.29 1a3fA1 ASP 48 HA -0.20 -0.02 0.46 -0.75 4.63 4.12 1a3fA1 ASP 48 HB2 0.05 0.22 0.19 -0.04 2.71 3.14 1a3fA1 ASP 48 HB3 0.01 0.05 0.14 -0.04 2.70 2.86 1a3fA1 ASN 49 H -0.05 0.55 -0.05 -0.55 8.53 8.43 1a3fA1 ASN 49 HA -0.02 0.01 0.50 -0.75 4.76 4.49 1a3fA1 ASN 49 HB2 -0.04 0.09 0.13 -0.04 2.88 3.03 1a3fA1 ASN 49 HB3 -0.03 -0.07 0.09 -0.04 2.79 2.74 1a3fA1 ASN 49 HD21 -0.09 -0.05 -0.08 -0.04 7.03 6.77 1a3fA1 ASN 49 HD22 -0.05 -0.05 -0.04 -0.04 7.74 7.55 1a3fA1 CYS 50 H -0.07 0.47 -0.37 -0.55 8.50 7.99 1a3fA1 CYS 50 HA -0.03 -0.01 0.39 -0.75 4.58 4.17 1a3fA1 CYS 50 HB2 -0.03 0.12 0.14 -0.04 2.97 3.15 1a3fA1 CYS 50 HB3 -0.08 0.16 0.21 -0.04 2.97 3.22 1a3fA1 TYR 51 H -0.05 0.64 0.00 -0.55 8.29 8.33 1a3fA1 TYR 51 HA -0.22 -0.04 0.40 -0.75 4.56 3.94 1a3fA1 TYR 51 HB2 -0.30 0.20 0.25 -0.04 3.06 3.17 1a3fA1 TYR 51 HB3 -0.25 -0.05 0.03 -0.04 2.98 2.66 1a3fA1 TYR 51 HD2 -0.48 -0.02 -0.04 -0.04 7.15 6.58 1a3fA1 TYR 51 HE2 -1.07 -0.02 -0.07 -0.04 6.85 5.65 1a3fA1 ASN 52 H 0.00 0.50 -0.25 -0.55 8.53 8.24 1a3fA1 ASN 52 HA -0.02 -0.01 0.34 -0.75 4.76 4.33 1a3fA1 ASN 52 HB2 -0.01 0.21 0.16 -0.04 2.88 3.20 1a3fA1 ASN 52 HB3 -0.01 -0.06 -0.02 -0.04 2.79 2.66 1a3fA1 ASN 52 HD21 0.02 -0.02 -0.03 -0.04 7.03 6.96 1a3fA1 ASN 52 HD22 0.00 -0.03 0.03 -0.04 7.74 7.70 1a3fA1 GLU 53 H -0.03 0.43 -0.22 -0.55 8.60 8.24 1a3fA1 GLU 53 HA -0.03 0.01 0.50 -0.75 4.29 4.01 1a3fA1 GLU 53 HB2 -0.03 0.19 0.22 -0.04 2.09 2.43 1a3fA1 GLU 53 HB3 -0.04 -0.02 -0.02 -0.04 1.99 1.87 1a3fA1 GLU 53 HG2 -0.03 -0.01 0.03 -0.04 2.34 2.29 1a3fA1 GLU 53 HG3 -0.03 -0.05 0.04 -0.04 2.34 2.25 1a3fA1 ALA 54 H -0.07 0.50 -0.11 -0.55 8.40 8.17 1a3fA1 ALA 54 HA -0.09 -0.02 0.39 -0.75 4.34 3.87 1a3fA1 ALA 54 HB3 -0.17 0.02 0.05 -0.04 1.41 1.28 1a3fA1 GLU 55 H -0.09 0.38 -0.43 -0.55 8.60 7.91 1a3fA1 GLU 55 HA -0.14 0.18 0.51 -0.75 4.29 4.09 1a3fA1 GLU 55 HB2 -0.04 0.21 0.13 -0.04 2.09 2.35 1a3fA1 GLU 55 HB3 -0.02 -0.10 0.13 -0.04 1.99 1.96 1a3fA1 GLU 55 HG2 -0.07 0.04 0.12 -0.04 2.34 2.39 1a3fA1 GLU 55 HG3 -0.11 0.23 0.04 -0.04 2.34 2.46 1a3fA1 LYS 56 H -0.07 0.43 -0.50 -0.55 8.42 7.73 1a3fA1 LYS 56 HA -0.05 0.01 0.41 -0.75 4.32 3.94 1a3fA1 LYS 56 HB2 -0.05 0.20 0.14 -0.04 1.87 2.12 1a3fA1 LYS 56 HB3 -0.04 -0.11 0.14 -0.04 1.79 1.74 1a3fA1 LYS 56 HG2 -0.03 -0.07 0.05 -0.04 1.46 1.37 1a3fA1 LYS 56 HG3 -0.04 0.21 0.17 -0.04 1.46 1.76 1a3fA1 LYS 56 HD2 -0.02 -0.03 0.01 -0.04 1.69 1.61 1a3fA1 LYS 56 HD3 -0.03 0.01 0.13 -0.04 1.68 1.75 1a3fA1 LYS 56 HE2 -0.03 -0.01 0.04 -0.04 2.99 2.96 1a3fA1 LYS 56 HE3 -0.02 -0.03 0.04 -0.04 2.99 2.94 1a3fA1 ILE 57 H -0.11 0.38 -0.57 -0.55 8.25 7.39 1a3fA1 ILE 57 HA -0.09 0.03 0.62 -0.75 4.18 3.99 1a3fA1 ILE 57 HB -0.14 0.09 0.10 -0.04 1.89 1.89 1a3fA1 ILE 57 HG12 -0.07 -0.04 -0.06 -0.04 1.49 1.28 1a3fA1 ILE 57 HG13 -0.09 0.08 -0.02 -0.04 1.21 1.14 1a3fA1 ILE 57 HG23 -0.10 -0.03 -0.16 -0.04 0.93 0.60 1a3fA1 ILE 57 HD13 -0.08 -0.04 -0.10 -0.04 0.88 0.62 1a3fA1 SER 58 H -0.10 0.11 0.14 -0.55 8.46 8.07 1a3fA1 SER 58 HA -0.16 0.05 0.26 -0.75 4.49 3.89 1a3fA1 SER 58 HB2 -0.07 0.04 0.14 -0.04 3.95 4.02 1a3fA1 SER 58 HB3 -0.09 -0.04 0.15 -0.04 3.93 3.91 1a3fA1 GLY 59 H -0.40 0.17 0.20 -0.55 8.43 7.85 1a3fA1 GLY 59 HA2 -1.13 -0.01 0.32 -0.51 4.01 2.68 1a3fA1 GLY 59 HA3 -0.48 0.11 0.77 -0.51 4.01 3.90 1a3fA1 CYS 60 H -0.56 0.45 0.06 -0.55 8.50 7.90 1a3fA1 CYS 60 HA -0.36 0.00 0.70 -0.75 4.58 4.17 1a3fA1 CYS 60 HB2 -0.24 -0.03 -0.04 -0.04 2.97 2.61 1a3fA1 CYS 60 HB3 -0.24 0.17 0.25 -0.04 2.97 3.10 1a3fA1 TRP 61 H -0.05 0.21 0.02 -0.55 7.97 7.59 1a3fA1 TRP 61 HA -0.11 0.25 0.84 -0.75 4.62 4.84 1a3fA1 TRP 61 HB2 0.19 -0.03 0.16 -0.04 3.23 3.51 1a3fA1 TRP 61 HB3 0.02 -0.04 0.08 -0.04 3.23 3.25 1a3fA1 TRP 61 HD1 -0.01 0.08 -0.01 -0.04 7.22 7.23 1a3fA1 TRP 61 HE1 0.03 0.02 -0.06 -0.04 10.20 10.15 1a3fA1 TRP 61 HE3 0.14 -0.04 -0.01 -0.04 7.59 7.64 1a3fA1 TRP 61 HZ2 0.03 0.00 -0.02 -0.04 7.44 7.41 1a3fA1 TRP 61 HZ3 0.04 -0.00 0.01 -0.04 7.13 7.13 1a3fA1 TRP 61 HH2 0.03 -0.00 0.00 -0.04 7.19 7.17 1a3fA1 PRO 62 HA -0.30 0.06 0.39 -0.51 4.44 4.09 1a3fA1 PRO 62 HB2 -0.96 0.00 0.07 -0.04 2.28 1.35 1a3fA1 PRO 62 HB3 -1.86 0.05 0.04 -0.04 2.02 0.22 1a3fA1 PRO 62 HG2 -0.51 0.17 0.04 -0.04 2.03 1.69 1a3fA1 PRO 62 HG3 -0.46 0.02 -0.05 -0.04 2.03 1.49 1a3fA1 PRO 62 HD2 -0.16 0.11 0.15 -0.04 3.68 3.74 1a3fA1 PRO 62 HD3 -0.17 0.40 -0.41 -0.04 3.65 3.43 1a3fA1 TYR 63 H -0.31 0.13 -0.17 -0.55 8.29 7.40 1a3fA1 TYR 63 HA -0.02 0.19 0.56 -0.75 4.56 4.54 1a3fA1 TYR 63 HB2 -0.33 0.02 0.08 -0.04 3.06 2.79 1a3fA1 TYR 63 HB3 -0.12 -0.03 0.10 -0.04 2.98 2.89 1a3fA1 TYR 63 HD2 0.08 0.03 -0.06 -0.04 7.15 7.16 1a3fA1 TYR 63 HE2 0.22 0.06 -0.04 -0.04 6.85 7.05 1a3fA1 PHE 64 H 0.01 0.38 -0.20 -0.55 8.34 7.98 1a3fA1 PHE 64 HA 0.13 0.10 0.77 -0.75 4.62 4.87 1a3fA1 PHE 64 HB2 0.24 0.09 0.09 -0.04 3.15 3.53 1a3fA1 PHE 64 HB3 0.14 -0.02 0.08 -0.04 3.06 3.21 1a3fA1 PHE 64 HD2 0.08 0.05 -0.08 -0.04 7.28 7.28 1a3fA1 PHE 64 HE2 -0.08 0.02 -0.04 -0.04 7.38 7.24 1a3fA1 PHE 64 HZ -0.01 0.02 -0.03 -0.04 7.32 7.26 1a3fA1 LYS 65 H 0.17 0.26 -0.04 -0.55 8.42 8.25 1a3fA1 LYS 65 HA 0.14 -0.02 0.47 -0.75 4.32 4.15 1a3fA1 LYS 65 HB2 0.07 -0.07 -0.06 -0.04 1.87 1.77 1a3fA1 LYS 65 HB3 0.06 0.08 0.00 -0.04 1.79 1.89 1a3fA1 LYS 65 HG2 0.03 -0.13 -0.32 -0.04 1.46 1.00 1a3fA1 LYS 65 HG3 0.10 0.10 -0.43 -0.04 1.46 1.19 1a3fA1 LYS 65 HD2 0.08 0.00 0.09 -0.04 1.69 1.83 1a3fA1 LYS 65 HD3 0.04 -0.01 -0.01 -0.04 1.68 1.65 1a3fA1 LYS 65 HE2 0.02 -0.26 -0.00 -0.04 2.99 2.70 1a3fA1 LYS 65 HE3 0.06 0.24 0.04 -0.04 2.99 3.29 1a3fA1 THR 66 H 0.07 0.08 0.26 -0.55 8.28 8.14 1a3fA1 THR 66 HA -0.13 0.17 0.61 -0.75 4.39 4.29 1a3fA1 THR 66 HB 0.03 -0.06 0.16 -0.04 4.32 4.40 1a3fA1 THR 66 HG23 -0.02 0.02 0.02 -0.04 1.22 1.19 1a3fA1 TYR 67 H -0.50 0.20 0.17 -0.55 8.29 7.61 1a3fA1 TYR 67 HA 0.05 0.16 0.89 -0.75 4.56 4.90 1a3fA1 TYR 67 HB2 0.05 -0.08 0.08 -0.04 3.06 3.08 1a3fA1 TYR 67 HB3 0.02 0.01 -0.00 -0.04 2.98 2.97 1a3fA1 TYR 67 HD2 0.08 -0.01 -0.33 -0.04 7.15 6.85 1a3fA1 TYR 67 HE2 -0.34 0.01 -0.18 -0.04 6.85 6.30 1a3fA1 SER 68 H 0.27 0.19 0.08 -0.55 8.46 8.46 1a3fA1 SER 68 HA 0.19 0.18 0.89 -0.75 4.49 5.00 1a3fA1 SER 68 HB2 0.09 0.08 -0.06 -0.04 3.95 4.02 1a3fA1 SER 68 HB3 0.10 -0.07 0.01 -0.04 3.93 3.94 1a3fA1 TYR 69 H 0.14 0.36 0.22 -0.55 8.29 8.46 1a3fA1 TYR 69 HA 0.05 0.06 0.67 -0.75 4.56 4.58 1a3fA1 TYR 69 HB2 0.05 0.16 0.13 -0.04 3.06 3.36 1a3fA1 TYR 69 HB3 0.14 -0.04 -0.21 -0.04 2.98 2.83 1a3fA1 TYR 69 HD2 0.17 -0.03 -0.21 -0.04 7.15 7.03 1a3fA1 TYR 69 HE2 0.04 -0.00 -0.15 -0.04 6.85 6.70 1a3fA1 GLU 70 H 0.06 0.57 0.32 -0.55 8.60 9.01 1a3fA1 GLU 70 HA -0.48 0.10 0.70 -0.75 4.29 3.85 1a3fA1 GLU 70 HB2 -0.11 0.05 0.03 -0.04 2.09 2.01 1a3fA1 GLU 70 HB3 -0.12 0.01 -0.21 -0.04 1.99 1.63 1a3fA1 GLU 70 HG2 -0.02 -0.03 -0.06 -0.04 2.34 2.19 1a3fA1 GLU 70 HG3 -0.02 0.04 -0.26 -0.04 2.34 2.06 1a3fA1 CYS 71 H -0.14 0.22 0.14 -0.55 8.50 8.17 1a3fA1 CYS 71 HA 0.07 0.30 0.78 -0.75 4.58 4.97 1a3fA1 CYS 71 HB2 0.16 0.04 0.00 -0.04 2.97 3.13 1a3fA1 CYS 71 HB3 0.04 -0.01 0.14 -0.04 2.97 3.10 1a3fA1 SER 72 H 0.02 0.78 0.01 -0.55 8.46 8.73 1a3fA1 SER 72 HA -0.01 0.15 0.88 -0.75 4.49 4.76 1a3fA1 SER 72 HB2 -0.01 -0.01 -0.13 -0.04 3.95 3.75 1a3fA1 SER 72 HB3 0.00 0.05 0.12 -0.04 3.93 4.06 1a3fA1 GLN 73 H 0.01 0.17 -0.08 -0.55 8.47 8.01 1a3fA1 GLN 73 HA 0.01 0.05 0.37 -0.75 4.36 4.03 1a3fA1 GLN 73 HB2 0.00 0.15 -0.37 -0.04 2.15 1.90 1a3fA1 GLN 73 HB3 0.01 0.04 0.09 -0.04 2.02 2.11 1a3fA1 GLN 73 HG2 0.00 0.02 -0.08 -0.04 2.40 2.30 1a3fA1 GLN 73 HG3 0.00 0.03 0.00 -0.04 2.39 2.39 1a3fA1 GLN 73 HE21 -0.01 0.05 0.05 -0.04 6.97 7.02 1a3fA1 GLN 73 HE22 -0.00 0.03 -0.02 -0.04 7.69 7.65 1a3fA1 GLY 74 H 0.02 0.09 0.03 -0.55 8.43 8.01 1a3fA1 GLY 74 HA2 0.01 0.23 0.21 -0.51 4.01 3.95 1a3fA1 GLY 74 HA3 0.01 0.09 0.40 -0.51 4.01 4.00 1a3fA1 THR 75 H 0.02 0.04 -0.89 -0.55 8.28 6.90 1a3fA1 THR 75 HA 0.01 0.18 1.00 -0.75 4.39 4.83 1a3fA1 THR 75 HB 0.01 0.34 0.09 -0.04 4.32 4.72 1a3fA1 THR 75 HG23 0.01 -0.03 -0.24 -0.04 1.22 0.92 1a3fA1 LEU 76 H 0.02 0.20 0.12 -0.55 8.37 8.17 1a3fA1 LEU 76 HA 0.10 0.27 0.86 -0.75 4.35 4.83 1a3fA1 LEU 76 HB2 0.02 0.03 0.09 -0.04 1.64 1.74 1a3fA1 LEU 76 HB3 0.06 -0.03 -0.04 -0.04 1.64 1.59 1a3fA1 LEU 76 HG 0.04 -0.04 -0.24 -0.04 1.64 1.36 1a3fA1 LEU 76 HD13 -0.01 0.03 -0.04 -0.04 0.93 0.86 1a3fA1 LEU 76 HD23 0.16 0.02 -0.08 -0.04 0.89 0.95 1a3fA1 THR 77 H 0.14 0.40 0.30 -0.55 8.28 8.57 1a3fA1 THR 77 HA 0.03 0.18 0.82 -0.75 4.39 4.66 1a3fA1 THR 77 HB 0.03 -0.10 -0.01 -0.04 4.32 4.20 1a3fA1 THR 77 HG23 0.02 0.03 -0.14 -0.04 1.22 1.08 1a3fA1 CYS 78 H 0.02 0.21 0.12 -0.55 8.50 8.29 1a3fA1 CYS 78 HA 0.09 0.12 0.84 -0.75 4.58 4.88 1a3fA1 CYS 78 HB2 -0.03 -0.01 0.09 -0.04 2.97 2.98 1a3fA1 CYS 78 HB3 -0.05 0.10 0.02 -0.04 2.97 3.00 1a3fA1 LYS 79 H 0.08 0.59 0.21 -0.55 8.42 8.75 1a3fA1 LYS 79 HA 0.02 0.17 0.71 -0.75 4.32 4.47 1a3fA1 LYS 79 HB2 0.05 0.03 -0.08 -0.04 1.87 1.84 1a3fA1 LYS 79 HB3 0.02 -0.13 0.06 -0.04 1.79 1.70 1a3fA1 LYS 79 HG2 0.01 0.03 -0.16 -0.04 1.46 1.30 1a3fA1 LYS 79 HG3 0.04 -0.01 -0.34 -0.04 1.46 1.12 1a3fA1 LYS 79 HD2 0.02 -0.03 -0.26 -0.04 1.69 1.38 1a3fA1 LYS 79 HD3 0.00 -0.01 -0.10 -0.04 1.68 1.53 1a3fA1 LYS 79 HE2 -0.04 -0.02 -0.49 -0.04 2.99 2.40 1a3fA1 LYS 79 HE3 -0.04 0.02 -0.16 -0.04 2.99 2.78 1a3fA1 GLY 80 H 0.01 0.14 0.14 -0.55 8.43 8.17 1a3fA1 GLY 80 HA2 0.00 0.15 0.50 -0.51 4.01 4.15 1a3fA1 GLY 80 HA3 0.00 0.03 0.34 -0.51 4.01 3.88 1a3fA1 ASP 81 H 0.02 0.01 -0.22 -0.55 8.40 7.66 1a3fA1 ASP 81 HA 0.01 0.14 0.39 -0.75 4.63 4.42 1a3fA1 ASP 81 HB2 0.02 0.03 0.14 -0.04 2.71 2.86 1a3fA1 ASP 81 HB3 0.01 -0.01 0.07 -0.04 2.70 2.74 1a3fA1 ASN 82 H 0.02 0.78 -0.28 -0.55 8.53 8.49 1a3fA1 ASN 82 HA 0.04 0.09 0.85 -0.75 4.76 5.00 1a3fA1 ASN 82 HB2 0.02 0.14 -0.03 -0.04 2.88 2.96 1a3fA1 ASN 82 HB3 0.03 -0.12 -0.10 -0.04 2.79 2.56 1a3fA1 ASN 82 HD21 0.09 0.21 0.14 -0.04 7.03 7.43 1a3fA1 ASN 82 HD22 0.02 0.29 -0.02 -0.04 7.74 7.99 1a3fA1 ASN 83 H 0.02 0.07 0.15 -0.55 8.53 8.22 1a3fA1 ASN 83 HA -0.01 0.22 0.62 -0.75 4.76 4.84 1a3fA1 ASN 83 HB2 -0.02 0.04 0.19 -0.04 2.88 3.05 1a3fA1 ASN 83 HB3 -0.00 0.09 0.13 -0.04 2.79 2.96 1a3fA1 ASN 83 HD21 -0.05 0.06 0.02 -0.04 7.03 7.02 1a3fA1 ASN 83 HD22 -0.03 0.10 0.06 -0.04 7.74 7.83 1a3fA1 ALA 84 H -0.03 0.18 0.14 -0.55 8.40 8.15 1a3fA1 ALA 84 HA -0.03 0.13 0.37 -0.75 4.34 4.05 1a3fA1 ALA 84 HB3 -0.05 0.04 0.10 -0.04 1.41 1.46 1a3fA1 CYS 85 H -0.05 0.08 -0.15 -0.55 8.50 7.82 1a3fA1 CYS 85 HA -0.09 0.17 0.36 -0.75 4.58 4.27 1a3fA1 CYS 85 HB2 -0.12 0.08 -0.02 -0.04 2.97 2.88 1a3fA1 CYS 85 HB3 -0.06 -0.08 0.04 -0.04 2.97 2.83 1a3fA1 ALA 86 H -0.00 0.01 -0.20 -0.55 8.40 7.66 1a3fA1 ALA 86 HA 0.10 0.11 0.22 -0.75 4.34 4.02 1a3fA1 ALA 86 HB3 0.09 -0.01 0.14 -0.04 1.41 1.58 1a3fA1 ALA 87 H -0.01 0.64 -0.31 -0.55 8.40 8.17 1a3fA1 ALA 87 HA -0.05 0.01 0.29 -0.75 4.34 3.84 1a3fA1 ALA 87 HB3 -0.03 0.03 -0.01 -0.04 1.41 1.36 1a3fA1 SER 88 H -0.06 0.56 -0.13 -0.55 8.46 8.28 1a3fA1 SER 88 HA -0.07 0.02 0.46 -0.75 4.49 4.15 1a3fA1 SER 88 HB2 -0.09 0.08 0.15 -0.04 3.95 4.05 1a3fA1 SER 88 HB3 -0.07 -0.04 0.05 -0.04 3.93 3.82 1a3fA1 VAL 89 H -0.08 0.57 -0.13 -0.55 8.24 8.05 1a3fA1 VAL 89 HA -0.11 0.04 0.50 -0.75 4.13 3.81 1a3fA1 VAL 89 HB 0.03 0.07 0.07 -0.04 2.12 2.25 1a3fA1 VAL 89 HG13 -0.02 0.03 -0.07 -0.04 0.97 0.86 1a3fA1 VAL 89 HG23 -0.22 0.02 -0.02 -0.04 0.95 0.69 1a3fA1 CYS 90 H -0.28 0.65 -0.06 -0.55 8.50 8.26 1a3fA1 CYS 90 HA -1.17 0.01 0.32 -0.75 4.58 2.97 1a3fA1 CYS 90 HB2 -0.75 0.06 0.09 -0.04 2.97 2.33 1a3fA1 CYS 90 HB3 -0.30 0.12 0.10 -0.04 2.97 2.85 1a3fA1 ASP 91 H -0.16 0.47 -0.32 -0.55 8.40 7.85 1a3fA1 ASP 91 HA -0.10 -0.03 0.35 -0.75 4.63 4.09 1a3fA1 ASP 91 HB2 -0.08 0.17 0.14 -0.04 2.71 2.90 1a3fA1 ASP 91 HB3 -0.06 0.13 0.06 -0.04 2.70 2.79 1a3fA1 CYS 92 H -0.06 0.44 -0.21 -0.55 8.50 8.13 1a3fA1 CYS 92 HA 0.00 0.01 0.42 -0.75 4.58 4.26 1a3fA1 CYS 92 HB2 0.15 0.15 0.17 -0.04 2.97 3.39 1a3fA1 CYS 92 HB3 0.07 -0.04 0.01 -0.04 2.97 2.97 1a3fA1 ASP 93 H -0.05 0.61 -0.13 -0.55 8.40 8.28 1a3fA1 ASP 93 HA -0.32 0.01 0.40 -0.75 4.63 3.96 1a3fA1 ASP 93 HB2 -0.10 0.12 0.13 -0.04 2.71 2.81 1a3fA1 ASP 93 HB3 0.15 -0.07 -0.06 -0.04 2.70 2.68 1a3fA1 ARG 94 H -0.13 0.88 0.01 -0.55 8.46 8.67 1a3fA1 ARG 94 HA -0.06 -0.04 0.33 -0.75 4.34 3.82 1a3fA1 ARG 94 HB2 -0.09 -0.00 -0.00 -0.04 1.90 1.76 1a3fA1 ARG 94 HB3 -0.08 0.10 0.07 -0.04 1.80 1.86 1a3fA1 ARG 94 HG2 -0.04 -0.01 -0.29 -0.04 1.67 1.30 1a3fA1 ARG 94 HG3 -0.02 -0.09 -0.09 -0.04 1.67 1.43 1a3fA1 ARG 94 HD2 -0.01 0.02 -0.20 -0.04 3.22 2.99 1a3fA1 ARG 94 HD3 -0.04 -0.01 -0.10 -0.04 3.22 3.03 1a3fA1 LEU 95 H -0.07 0.58 -0.28 -0.55 8.37 8.06 1a3fA1 LEU 95 HA -0.06 0.01 0.51 -0.75 4.35 4.06 1a3fA1 LEU 95 HB2 -0.05 0.16 0.14 -0.04 1.64 1.85 1a3fA1 LEU 95 HB3 -0.04 -0.07 0.04 -0.04 1.64 1.52 1a3fA1 LEU 95 HG -0.04 0.06 0.05 -0.04 1.64 1.67 1a3fA1 LEU 95 HD13 -0.03 -0.01 -0.05 -0.04 0.93 0.80 1a3fA1 LEU 95 HD23 -0.03 -0.02 -0.00 -0.04 0.89 0.80 1a3fA1 ALA 96 H -0.15 0.49 -0.21 -0.55 8.40 7.99 1a3fA1 ALA 96 HA -0.28 0.01 0.46 -0.75 4.34 3.79 1a3fA1 ALA 96 HB3 -0.52 0.03 0.08 -0.04 1.41 0.96 1a3fA1 ALA 97 H -0.18 0.55 -0.13 -0.55 8.40 8.09 1a3fA1 ALA 97 HA -0.41 0.00 0.39 -0.75 4.34 3.57 1a3fA1 ALA 97 HB3 -0.12 0.05 -0.08 -0.04 1.41 1.22 1a3fA1 ILE 98 H -0.10 0.40 -0.21 -0.55 8.25 7.78 1a3fA1 ILE 98 HA -0.03 0.07 0.41 -0.75 4.18 3.88 1a3fA1 ILE 98 HB -0.04 0.07 0.11 -0.04 1.89 1.99 1a3fA1 ILE 98 HG12 -0.02 -0.00 0.05 -0.04 1.49 1.49 1a3fA1 ILE 98 HG13 -0.04 0.03 0.08 -0.04 1.21 1.24 1a3fA1 ILE 98 HG23 -0.01 -0.01 -0.10 -0.04 0.93 0.77 1a3fA1 ILE 98 HD13 -0.02 -0.02 -0.02 -0.04 0.88 0.78 1a3fA1 CYS 99 H -0.09 0.46 -0.26 -0.55 8.50 8.07 1a3fA1 CYS 99 HA 0.03 0.01 0.40 -0.75 4.58 4.26 1a3fA1 CYS 99 HB2 -0.03 0.16 0.16 -0.04 2.97 3.22 1a3fA1 CYS 99 HB3 -0.01 0.09 0.14 -0.04 2.97 3.15 1a3fA1 PHE 100 H -0.02 0.66 -0.14 -0.55 8.34 8.28 1a3fA1 PHE 100 HA -0.06 -0.08 0.35 -0.75 4.62 4.07 1a3fA1 PHE 100 HB2 -0.26 0.15 0.15 -0.04 3.15 3.16 1a3fA1 PHE 100 HB3 -0.42 -0.04 -0.03 -0.04 3.06 2.53 1a3fA1 PHE 100 HD2 -0.52 -0.07 -0.05 -0.04 7.28 6.60 1a3fA1 PHE 100 HE2 -0.16 -0.07 -0.10 -0.04 7.38 7.01 1a3fA1 PHE 100 HZ 0.07 -0.01 -0.06 -0.04 7.32 7.28 1a3fA1 ALA 101 H 0.06 0.39 -0.40 -0.55 8.40 7.90 1a3fA1 ALA 101 HA 0.07 0.00 0.30 -0.75 4.34 3.96 1a3fA1 ALA 101 HB3 0.02 0.02 0.09 -0.04 1.41 1.50 1a3fA1 GLY 102 H 0.06 0.39 -0.27 -0.55 8.43 8.05 1a3fA1 GLY 102 HA2 0.04 0.14 0.85 -0.51 4.01 4.53 1a3fA1 GLY 102 HA3 0.04 -0.06 0.30 -0.51 4.01 3.78 1a3fA1 ALA 103 H 0.08 0.43 -0.20 -0.55 8.40 8.16 1a3fA1 ALA 103 HA 0.05 0.08 0.85 -0.75 4.34 4.57 1a3fA1 ALA 103 HB3 0.06 -0.05 0.02 -0.04 1.41 1.40 1a3fA1 PRO 104 HA 0.08 0.11 0.45 -0.51 4.44 4.57 1a3fA1 PRO 104 HB2 0.06 -0.02 -0.07 -0.04 2.28 2.20 1a3fA1 PRO 104 HB3 0.05 0.08 0.09 -0.04 2.02 2.20 1a3fA1 PRO 104 HG2 0.04 -0.15 0.13 -0.04 2.03 2.01 1a3fA1 PRO 104 HG3 0.04 0.06 0.10 -0.04 2.03 2.19 1a3fA1 PRO 104 HD2 0.04 -0.01 0.31 -0.04 3.68 3.97 1a3fA1 PRO 104 HD3 0.04 0.28 0.19 -0.04 3.65 4.11 1a3fA1 TYR 105 H 0.16 0.19 0.13 -0.55 8.29 8.22 1a3fA1 TYR 105 HA -0.03 0.09 0.84 -0.75 4.56 4.71 1a3fA1 TYR 105 HB2 -0.06 0.14 -0.01 -0.04 3.06 3.09 1a3fA1 TYR 105 HB3 -0.03 -0.01 0.15 -0.04 2.98 3.04 1a3fA1 TYR 105 HD2 -0.23 -0.02 -0.28 -0.04 7.15 6.58 1a3fA1 TYR 105 HE2 -0.45 0.01 -0.27 -0.04 6.85 6.10 1a3fA1 ASN 106 H 0.09 0.17 0.07 -0.55 8.53 8.32 1a3fA1 ASN 106 HA 0.10 0.18 0.89 -0.75 4.76 5.18 1a3fA1 ASN 106 HB2 0.05 0.07 -0.01 -0.04 2.88 2.95 1a3fA1 ASN 106 HB3 0.03 -0.03 0.14 -0.04 2.79 2.89 1a3fA1 ASN 106 HD21 -0.01 0.05 -0.04 -0.04 7.03 6.99 1a3fA1 ASN 106 HD22 0.00 0.04 -0.02 -0.04 7.74 7.72 1a3fA1 ASP 107 H 0.13 0.26 0.17 -0.55 8.40 8.41 1a3fA1 ASP 107 HA 0.22 0.10 0.26 -0.75 4.63 4.45 1a3fA1 ASP 107 HB2 0.06 -0.05 0.10 -0.04 2.71 2.77 1a3fA1 ASP 107 HB3 0.07 0.07 -0.04 -0.04 2.70 2.75 1a3fA1 ASN 108 H -0.01 0.06 -0.18 -0.55 8.53 7.86 1a3fA1 ASN 108 HA -0.02 0.19 0.59 -0.75 4.76 4.77 1a3fA1 ASN 108 HB2 -0.05 0.02 -0.15 -0.04 2.88 2.66 1a3fA1 ASN 108 HB3 -0.03 0.05 0.10 -0.04 2.79 2.87 1a3fA1 ASN 108 HD21 0.01 0.01 0.01 -0.04 7.03 7.02 1a3fA1 ASN 108 HD22 0.00 0.06 -0.01 -0.04 7.74 7.75 1a3fA1 ASN 109 H -0.21 0.43 -0.28 -0.55 8.53 7.92 1a3fA1 ASN 109 HA -0.25 0.17 0.75 -0.75 4.76 4.67 1a3fA1 ASN 109 HB2 -0.62 0.10 0.12 -0.04 2.88 2.44 1a3fA1 ASN 109 HB3 -0.51 -0.17 0.19 -0.04 2.79 2.26 1a3fA1 ASN 109 HD21 -0.07 0.06 -0.05 -0.04 7.03 6.93 1a3fA1 ASN 109 HD22 -0.13 0.01 0.03 -0.04 7.74 7.61 1a3fA1 TYR 110 H -0.13 0.32 -0.53 -0.55 8.29 7.39 1a3fA1 TYR 110 HA -0.34 0.08 0.80 -0.75 4.56 4.35 1a3fA1 TYR 110 HB2 -0.02 -0.10 0.06 -0.04 3.06 2.97 1a3fA1 TYR 110 HB3 -0.06 0.26 0.22 -0.04 2.98 3.36 1a3fA1 TYR 110 HD2 0.04 0.02 0.02 -0.04 7.15 7.18 1a3fA1 TYR 110 HE2 0.02 -0.04 -0.02 -0.04 6.85 6.77 1a3fA1 ASN 111 H -0.43 0.67 0.31 -0.55 8.53 8.54 1a3fA1 ASN 111 HA -0.36 -0.00 0.33 -0.75 4.76 3.97 1a3fA1 ASN 111 HB2 -1.08 -0.01 0.01 -0.04 2.88 1.76 1a3fA1 ASN 111 HB3 -0.91 0.10 -0.51 -0.04 2.79 1.43 1a3fA1 ASN 111 HD21 -0.15 -0.05 0.02 -0.04 7.03 6.80 1a3fA1 ASN 111 HD22 -0.24 0.01 0.04 -0.04 7.74 7.51 1a3fA1 ILE 112 H -0.20 0.05 -0.22 -0.55 8.25 7.32 1a3fA1 ILE 112 HA -0.13 0.26 0.56 -0.75 4.18 4.11 1a3fA1 ILE 112 HB -0.10 -0.10 0.01 -0.04 1.89 1.66 1a3fA1 ILE 112 HG12 -0.16 0.02 -0.13 -0.04 1.49 1.19 1a3fA1 ILE 112 HG13 -0.11 -0.04 -0.51 -0.04 1.21 0.51 1a3fA1 ILE 112 HG23 -0.16 0.00 -0.20 -0.04 0.93 0.53 1a3fA1 ILE 112 HD13 -0.11 -0.02 -0.17 -0.04 0.88 0.54 1a3fA1 ASP 113 H -0.08 0.18 0.07 -0.55 8.40 8.02 1a3fA1 ASP 113 HA -0.07 0.11 0.60 -0.75 4.63 4.52 1a3fA1 ASP 113 HB2 -0.05 0.10 0.11 -0.04 2.71 2.83 1a3fA1 ASP 113 HB3 -0.05 0.00 0.18 -0.04 2.70 2.79 1a3fA1 LEU 114 H -0.07 0.27 0.14 -0.55 8.37 8.17 1a3fA1 LEU 114 HA -0.07 0.09 0.29 -0.75 4.35 3.91 1a3fA1 LEU 114 HB2 -0.05 -0.09 0.16 -0.04 1.64 1.62 1a3fA1 LEU 114 HB3 -0.06 0.07 0.02 -0.04 1.64 1.62 1a3fA1 LEU 114 HG -0.07 0.10 0.07 -0.04 1.64 1.70 1a3fA1 LEU 114 HD13 -0.05 -0.01 0.03 -0.04 0.93 0.86 1a3fA1 LEU 114 HD23 -0.09 0.01 -0.06 -0.04 0.89 0.71 1a3fA1 LYS 115 H -0.04 0.06 -0.03 -0.55 8.42 7.85 1a3fA1 LYS 115 HA -0.03 0.16 0.32 -0.75 4.32 4.01 1a3fA1 LYS 115 HB2 -0.03 -0.10 0.11 -0.04 1.87 1.81 1a3fA1 LYS 115 HB3 -0.02 0.07 -0.03 -0.04 1.79 1.76 1a3fA1 LYS 115 HG2 -0.02 0.06 0.05 -0.04 1.46 1.51 1a3fA1 LYS 115 HG3 -0.03 -0.03 0.06 -0.04 1.46 1.42 1a3fA1 LYS 115 HD2 -0.02 0.03 -0.01 -0.04 1.69 1.66 1a3fA1 LYS 115 HD3 -0.02 0.01 0.01 -0.04 1.68 1.64 1a3fA1 LYS 115 HE2 -0.02 -0.04 0.01 -0.04 2.99 2.90 1a3fA1 LYS 115 HE3 -0.02 0.02 -0.00 -0.04 2.99 2.95 1a3fA1 ALA 116 H -0.03 -0.04 -0.27 -0.55 8.40 7.50 1a3fA1 ALA 116 HA -0.02 0.05 0.26 -0.75 4.34 3.87 1a3fA1 ALA 116 HB3 -0.03 -0.01 0.06 -0.04 1.41 1.39 1a3fA1 ARG 117 H -0.04 0.50 -0.23 -0.55 8.46 8.13 1a3fA1 ARG 117 HA -0.02 0.17 0.82 -0.75 4.34 4.55 1a3fA1 ARG 117 HB2 -0.06 0.12 0.02 -0.04 1.90 1.94 1a3fA1 ARG 117 HB3 -0.04 -0.09 0.08 -0.04 1.80 1.71 1a3fA1 ARG 117 HG2 -0.04 -0.06 -0.27 -0.04 1.67 1.26 1a3fA1 ARG 117 HG3 -0.05 -0.09 0.00 -0.04 1.67 1.48 1a3fA1 ARG 117 HD2 -0.04 -0.01 0.03 -0.04 3.22 3.16 1a3fA1 ARG 117 HD3 -0.03 0.02 -0.03 -0.04 3.22 3.14 1a3fA1 CYS 118 H -0.04 0.86 0.03 -0.55 8.50 8.80 1a3fA1 CYS 118 HA -0.02 0.02 1.08 -0.75 4.58 4.90 1a3fA1 CYS 118 HB2 -0.08 -0.03 0.04 -0.04 2.97 2.87 1a3fA1 CYS 118 HB3 -0.11 0.18 -0.01 -0.04 2.97 2.98 1a3fA1 GLN 119 H 0.01 -0.02 0.07 -0.55 8.47 7.98 1a3fA1 GLN 119 HA -0.00 0.24 0.44 -0.75 4.36 4.29 1a3fA1 GLN 119 HB2 0.01 0.03 0.06 -0.04 2.15 2.21 1a3fA1 GLN 119 HB3 0.01 0.07 0.00 -0.04 2.02 2.06 1a3fA1 GLN 119 HG2 0.04 -0.12 0.05 -0.04 2.40 2.32 1a3fA1 GLN 119 HG3 0.04 -0.03 0.08 -0.04 2.39 2.45 1a3fA1 GLN 119 HE21 0.02 0.00 -0.01 -0.04 6.97 6.95 1a3fA1 GLN 119 HE22 0.02 -0.01 0.01 -0.04 7.69 7.67