============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. PHE 7 1.000 20.934 -2.364 -13.690 -99.200 -91.000 TRP 11 1.040 26.639 -9.067 -7.513 -99.200 -91.000 TRP6 11 1.020 26.272 -11.091 -8.689 -99.200 -91.000 PHE 18 1.000 13.501 2.112 -2.576 -99.200 -91.000 TYR 20 0.840 11.593 4.869 2.329 -99.200 -91.000 TRP 24 1.040 6.029 17.254 1.558 -99.200 -91.000 TRP6 24 1.020 7.544 17.158 3.377 -99.200 -91.000 PHE 32 1.000 0.846 27.233 10.915 -99.200 -91.000 PHE 38 1.000 8.728 9.351 4.135 -99.200 -91.000 TYR 47 0.840 14.924 0.758 8.381 -99.200 -91.000 TYR 49 0.840 10.686 7.463 9.611 -99.200 -91.000 TYR 64 0.840 1.327 8.249 14.720 -99.200 -91.000 PHE 76 1.000 6.853 16.730 9.546 -99.200 -91.000 TYR 79 0.840 9.536 13.710 15.213 -99.200 -91.000 TYR 83 0.840 1.081 24.189 19.643 -99.200 -91.000 PHE 94 1.000 18.074 14.689 8.260 -99.200 -91.000 PHE 104 1.000 21.524 6.047 5.835 -99.200 -91.000 TRP 109 1.040 7.641 22.783 2.747 -99.200 -91.000 TRP6 109 1.020 6.206 22.305 0.932 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3f3hA1 SER 2 HA 0.01 0.02 0.22 -0.75 4.49 3.99 3f3hA1 SER 2 HB2 0.01 -0.05 0.11 -0.04 3.95 3.98 3f3hA1 SER 2 HB3 0.02 0.12 0.08 -0.04 3.93 4.11 3f3hA1 ASP 3 H 0.00 0.17 0.12 -0.55 8.40 8.15 3f3hA1 ASP 3 HA -0.01 0.13 0.55 -0.75 4.63 4.56 3f3hA1 ASP 3 HB2 -0.01 -0.01 0.12 -0.04 2.71 2.77 3f3hA1 ASP 3 HB3 -0.02 0.04 0.04 -0.04 2.70 2.71 3f3hA1 THR 4 H -0.02 0.09 -0.12 -0.55 8.28 7.69 3f3hA1 THR 4 HA -0.19 0.09 0.41 -0.75 4.39 3.94 3f3hA1 THR 4 HB 0.04 -0.01 0.05 -0.04 4.32 4.36 3f3hA1 THR 4 HG23 0.14 0.02 -0.08 -0.04 1.22 1.27 3f3hA1 ALA 5 H 0.03 0.13 -0.22 -0.55 8.40 7.80 3f3hA1 ALA 5 HA 0.12 0.05 0.46 -0.75 4.34 4.22 3f3hA1 ALA 5 HB3 0.04 0.08 0.07 -0.04 1.41 1.56 3f3hA1 LEU 6 H 0.01 0.40 -0.24 -0.55 8.37 8.00 3f3hA1 LEU 6 HA 0.03 0.03 0.44 -0.75 4.35 4.10 3f3hA1 LEU 6 HB2 -0.00 0.08 0.15 -0.04 1.64 1.83 3f3hA1 LEU 6 HB3 0.01 -0.04 0.04 -0.04 1.64 1.61 3f3hA1 LEU 6 HG 0.01 0.36 0.12 -0.04 1.64 2.09 3f3hA1 LEU 6 HD13 0.01 -0.03 -0.03 -0.04 0.93 0.83 3f3hA1 LEU 6 HD23 0.02 -0.02 -0.02 -0.04 0.89 0.83 3f3hA1 ILE 7 H -0.08 0.64 -0.05 -0.55 8.25 8.21 3f3hA1 ILE 7 HA -0.05 0.02 0.44 -0.75 4.18 3.84 3f3hA1 ILE 7 HB -0.41 0.06 0.20 -0.04 1.89 1.69 3f3hA1 ILE 7 HG12 -0.09 -0.02 0.01 -0.04 1.49 1.35 3f3hA1 ILE 7 HG13 -0.08 0.09 0.06 -0.04 1.21 1.24 3f3hA1 ILE 7 HG23 -0.36 -0.01 -0.13 -0.04 0.93 0.40 3f3hA1 ILE 7 HD13 -0.14 -0.04 -0.12 -0.04 0.88 0.54 3f3hA1 PHE 8 H -0.09 0.58 -0.06 -0.55 8.34 8.22 3f3hA1 PHE 8 HA 0.07 0.03 0.51 -0.75 4.62 4.48 3f3hA1 PHE 8 HB2 0.02 0.09 0.11 -0.04 3.15 3.33 3f3hA1 PHE 8 HB3 0.03 -0.02 0.05 -0.04 3.06 3.08 3f3hA1 PHE 8 HD2 0.03 -0.00 -0.03 -0.04 7.28 7.23 3f3hA1 PHE 8 HE2 0.01 -0.01 -0.02 -0.04 7.38 7.32 3f3hA1 PHE 8 HZ 0.01 -0.01 -0.01 -0.04 7.32 7.27 3f3hA1 ARG 9 H 0.14 0.50 -0.19 -0.55 8.46 8.36 3f3hA1 ARG 9 HA 0.19 0.04 0.62 -0.75 4.34 4.44 3f3hA1 ARG 9 HB2 0.09 0.10 0.14 -0.04 1.90 2.20 3f3hA1 ARG 9 HB3 0.08 0.07 0.15 -0.04 1.80 2.06 3f3hA1 ARG 9 HG2 0.10 -0.01 -0.12 -0.04 1.67 1.60 3f3hA1 ARG 9 HG3 0.13 -0.02 0.05 -0.04 1.67 1.79 3f3hA1 ARG 9 HD2 0.06 0.01 -0.02 -0.04 3.22 3.23 3f3hA1 ARG 9 HD3 0.06 -0.01 -0.03 -0.04 3.22 3.20 3f3hA1 LEU 10 H 0.09 0.64 -0.07 -0.55 8.37 8.48 3f3hA1 LEU 10 HA 0.07 0.00 0.42 -0.75 4.35 4.09 3f3hA1 LEU 10 HB2 0.04 0.04 0.13 -0.04 1.64 1.82 3f3hA1 LEU 10 HB3 0.05 0.16 0.18 -0.04 1.64 1.99 3f3hA1 LEU 10 HG 0.06 -0.02 -0.23 -0.04 1.64 1.41 3f3hA1 LEU 10 HD13 0.02 -0.02 0.00 -0.04 0.93 0.90 3f3hA1 LEU 10 HD23 0.09 -0.01 -0.06 -0.04 0.89 0.87 3f3hA1 ALA 11 H 0.15 0.52 -0.14 -0.55 8.40 8.38 3f3hA1 ALA 11 HA 0.10 -0.01 0.30 -0.75 4.34 3.98 3f3hA1 ALA 11 HB3 0.22 0.02 0.07 -0.04 1.41 1.67 3f3hA1 TRP 12 H 0.36 0.48 -0.19 -0.55 7.97 8.08 3f3hA1 TRP 12 HA 0.04 0.02 0.49 -0.75 4.62 4.41 3f3hA1 TRP 12 HB2 0.05 -0.01 0.16 -0.04 3.23 3.39 3f3hA1 TRP 12 HB3 0.05 0.13 0.18 -0.04 3.23 3.55 3f3hA1 TRP 12 HD1 0.02 0.01 -0.06 -0.04 7.22 7.15 3f3hA1 TRP 12 HE1 0.01 -0.04 -0.02 -0.04 10.20 10.11 3f3hA1 TRP 12 HE3 0.01 0.01 0.06 -0.04 7.59 7.63 3f3hA1 TRP 12 HZ2 0.01 -0.02 0.00 -0.04 7.44 7.38 3f3hA1 TRP 12 HZ3 0.00 -0.02 0.02 -0.04 7.13 7.09 3f3hA1 TRP 12 HH2 0.00 -0.03 0.01 -0.04 7.19 7.14 3f3hA1 ASP 13 H 0.13 0.33 -0.32 -0.55 8.40 7.99 3f3hA1 ASP 13 HA -0.22 0.05 0.52 -0.75 4.63 4.23 3f3hA1 ASP 13 HB2 0.04 0.06 0.17 -0.04 2.71 2.94 3f3hA1 ASP 13 HB3 -0.01 -0.06 -0.00 -0.04 2.70 2.58 3f3hA1 VAL 14 H 0.01 0.60 0.05 -0.55 8.24 8.35 3f3hA1 VAL 14 HA -0.04 0.20 0.81 -0.75 4.13 4.34 3f3hA1 VAL 14 HB 0.01 -0.01 0.08 -0.04 2.12 2.16 3f3hA1 VAL 14 HG13 0.00 -0.02 -0.07 -0.04 0.97 0.84 3f3hA1 VAL 14 HG23 0.04 0.07 -0.22 -0.04 0.95 0.79 3f3hA1 LYS 15 H 0.00 0.48 -0.05 -0.55 8.42 8.31 3f3hA1 LYS 15 HA 0.03 0.17 0.44 -0.75 4.32 4.21 3f3hA1 LYS 15 HB2 -0.02 0.10 0.16 -0.04 1.87 2.07 3f3hA1 LYS 15 HB3 -0.00 -0.09 0.03 -0.04 1.79 1.69 3f3hA1 LYS 15 HG2 -0.10 0.04 -0.41 -0.04 1.46 0.94 3f3hA1 LYS 15 HG3 -0.08 -0.07 -0.07 -0.04 1.46 1.20 3f3hA1 LYS 15 HD2 -0.03 -0.11 0.02 -0.04 1.69 1.53 3f3hA1 LYS 15 HD3 -0.08 0.24 0.01 -0.04 1.68 1.81 3f3hA1 LYS 15 HE2 -0.36 0.09 -0.04 -0.04 2.99 2.64 3f3hA1 LYS 15 HE3 -0.21 -0.11 -0.01 -0.04 2.99 2.62 3f3hA1 LYS 16 H 0.01 0.72 -0.10 -0.55 8.42 8.50 3f3hA1 LYS 16 HA 0.02 0.10 0.88 -0.75 4.32 4.56 3f3hA1 LYS 16 HB2 0.01 -0.01 -0.13 -0.04 1.87 1.70 3f3hA1 LYS 16 HB3 0.01 0.04 0.14 -0.04 1.79 1.93 3f3hA1 LYS 16 HG2 0.01 -0.01 -0.22 -0.04 1.46 1.20 3f3hA1 LYS 16 HG3 0.01 -0.00 -0.02 -0.04 1.46 1.41 3f3hA1 LYS 16 HD2 0.01 -0.01 -0.04 -0.04 1.69 1.61 3f3hA1 LYS 16 HD3 0.01 -0.02 -0.04 -0.04 1.68 1.58 3f3hA1 LYS 16 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.93 3f3hA1 LYS 16 HE3 0.00 0.03 -0.01 -0.04 2.99 2.97 3f3hA1 LEU 17 H 0.02 0.29 0.15 -0.55 8.37 8.27 3f3hA1 LEU 17 HA 0.05 0.12 0.67 -0.75 4.35 4.44 3f3hA1 LEU 17 HB2 0.07 0.09 -0.36 -0.04 1.64 1.40 3f3hA1 LEU 17 HB3 0.07 -0.03 -0.12 -0.04 1.64 1.52 3f3hA1 LEU 17 HG 0.25 -0.03 -0.20 -0.04 1.64 1.62 3f3hA1 LEU 17 HD13 0.11 0.00 0.02 -0.04 0.93 1.02 3f3hA1 LEU 17 HD23 0.25 -0.01 -0.13 -0.04 0.89 0.97 3f3hA1 SER 18 H 0.08 0.26 0.09 -0.55 8.46 8.34 3f3hA1 SER 18 HA -0.10 0.10 0.70 -0.75 4.49 4.43 3f3hA1 SER 18 HB2 -0.01 0.02 -0.15 -0.04 3.95 3.77 3f3hA1 SER 18 HB3 0.01 0.01 0.06 -0.04 3.93 3.97 3f3hA1 PHE 19 H -0.37 0.24 0.14 -0.55 8.34 7.80 3f3hA1 PHE 19 HA -0.03 0.27 0.42 -0.75 4.62 4.53 3f3hA1 PHE 19 HB2 0.09 0.04 0.10 -0.04 3.15 3.33 3f3hA1 PHE 19 HB3 0.07 0.03 -0.10 -0.04 3.06 3.02 3f3hA1 PHE 19 HD2 0.12 -0.05 -0.28 -0.04 7.28 7.02 3f3hA1 PHE 19 HE2 0.02 -0.00 -0.08 -0.04 7.38 7.27 3f3hA1 PHE 19 HZ -0.02 0.00 -0.06 -0.04 7.32 7.20 3f3hA1 ASP 20 H 0.04 0.90 0.19 -0.55 8.40 8.98 3f3hA1 ASP 20 HA 0.16 0.04 0.50 -0.75 4.63 4.58 3f3hA1 ASP 20 HB2 -0.01 0.12 -0.06 -0.04 2.71 2.73 3f3hA1 ASP 20 HB3 -0.01 -0.06 0.09 -0.04 2.70 2.68 3f3hA1 TYR 21 H 0.39 0.18 0.02 -0.55 8.29 8.33 3f3hA1 TYR 21 HA 0.19 0.17 0.82 -0.75 4.56 4.98 3f3hA1 TYR 21 HB2 -0.00 -0.02 0.08 -0.04 3.06 3.09 3f3hA1 TYR 21 HB3 -0.12 0.11 0.21 -0.04 2.98 3.13 3f3hA1 TYR 21 HD2 -0.60 -0.00 -0.06 -0.04 7.15 6.44 3f3hA1 TYR 21 HE2 -0.36 0.01 -0.01 -0.04 6.85 6.45 3f3hA1 THR 22 H 0.14 0.01 -0.22 -0.55 8.28 7.67 3f3hA1 THR 22 HA 0.13 0.10 0.54 -0.75 4.39 4.40 3f3hA1 THR 22 HB 0.04 -0.02 0.09 -0.04 4.32 4.38 3f3hA1 THR 22 HG23 0.04 0.04 -0.07 -0.04 1.22 1.19 3f3hA1 PRO 23 HA -0.54 0.09 0.41 -0.51 4.44 3.90 3f3hA1 PRO 23 HB2 -0.44 -0.05 0.11 -0.04 2.28 1.86 3f3hA1 PRO 23 HB3 -0.71 -0.04 0.08 -0.04 2.02 1.31 3f3hA1 PRO 23 HG2 0.17 -0.07 0.19 -0.04 2.03 2.27 3f3hA1 PRO 23 HG3 0.19 0.29 0.28 -0.04 2.03 2.75 3f3hA1 PRO 23 HD2 0.09 0.02 0.26 -0.04 3.68 4.02 3f3hA1 PRO 23 HD3 0.14 0.18 0.41 -0.04 3.65 4.34 3f3hA1 ASN 24 H -0.60 0.51 0.32 -0.55 8.53 8.22 3f3hA1 ASN 24 HA -0.15 0.15 0.91 -0.75 4.76 4.91 3f3hA1 ASN 24 HB2 -0.24 0.05 0.22 -0.04 2.88 2.87 3f3hA1 ASN 24 HB3 -0.13 -0.03 0.04 -0.04 2.79 2.63 3f3hA1 ASN 24 HD21 -0.03 -0.02 -0.02 -0.04 7.03 6.92 3f3hA1 ASN 24 HD22 -0.04 -0.02 -0.00 -0.04 7.74 7.63 3f3hA1 TRP 25 H 0.02 0.20 0.03 -0.55 7.97 7.67 3f3hA1 TRP 25 HA -0.08 0.13 0.59 -0.75 4.62 4.50 3f3hA1 TRP 25 HB2 -0.09 -0.00 0.09 -0.04 3.23 3.19 3f3hA1 TRP 25 HB3 -0.19 0.03 0.02 -0.04 3.23 3.05 3f3hA1 TRP 25 HD1 0.21 0.03 0.03 -0.04 7.22 7.46 3f3hA1 TRP 25 HE1 0.28 0.05 -0.00 -0.04 10.20 10.49 3f3hA1 TRP 25 HE3 0.13 0.14 -0.02 -0.04 7.59 7.81 3f3hA1 TRP 25 HZ2 0.22 -0.01 -0.39 -0.04 7.44 7.23 3f3hA1 TRP 25 HZ3 0.33 0.00 -0.19 -0.04 7.13 7.24 3f3hA1 TRP 25 HH2 0.18 0.01 -0.32 -0.04 7.19 7.03 3f3hA1 GLY 26 H 0.09 0.60 0.26 -0.55 8.43 8.83 3f3hA1 GLY 26 HA2 0.02 0.17 0.90 -0.51 4.01 4.59 3f3hA1 GLY 26 HA3 -0.01 -0.02 0.30 -0.51 4.01 3.77 3f3hA1 ARG 27 H 0.01 0.18 0.19 -0.55 8.46 8.28 3f3hA1 ARG 27 HA -0.01 0.09 0.91 -0.75 4.34 4.57 3f3hA1 ARG 27 HB2 -0.01 -0.07 0.17 -0.04 1.90 1.95 3f3hA1 ARG 27 HB3 -0.01 0.10 0.20 -0.04 1.80 2.05 3f3hA1 ARG 27 HG2 -0.15 0.10 -0.03 -0.04 1.67 1.55 3f3hA1 ARG 27 HG3 -0.08 -0.14 -0.16 -0.04 1.67 1.25 3f3hA1 ARG 27 HD2 -0.02 -0.07 0.03 -0.04 3.22 3.12 3f3hA1 ARG 27 HD3 -0.05 0.15 0.08 -0.04 3.22 3.36 3f3hA1 GLY 28 H 0.07 0.68 0.16 -0.55 8.43 8.79 3f3hA1 GLY 28 HA2 0.03 0.15 0.62 -0.51 4.01 4.30 3f3hA1 GLY 28 HA3 0.07 -0.07 0.24 -0.51 4.01 3.74 3f3hA1 ASN 29 H 0.01 0.19 0.03 -0.55 8.53 8.23 3f3hA1 ASN 29 HA 0.04 0.04 0.76 -0.75 4.76 4.85 3f3hA1 ASN 29 HB2 0.00 -0.03 -0.02 -0.04 2.88 2.80 3f3hA1 ASN 29 HB3 -0.00 0.04 0.09 -0.04 2.79 2.87 3f3hA1 ASN 29 HD21 0.01 -0.00 -0.04 -0.04 7.03 6.96 3f3hA1 ASN 29 HD22 0.01 -0.00 -0.12 -0.04 7.74 7.58 3f3hA1 PRO 30 HA 0.07 0.12 0.38 -0.51 4.44 4.50 3f3hA1 PRO 30 HB2 0.12 -0.08 0.00 -0.04 2.28 2.28 3f3hA1 PRO 30 HB3 0.08 0.09 0.11 -0.04 2.02 2.25 3f3hA1 PRO 30 HG2 0.41 -0.04 0.00 -0.04 2.03 2.37 3f3hA1 PRO 30 HG3 0.16 0.08 0.07 -0.04 2.03 2.29 3f3hA1 PRO 30 HD2 -0.02 0.14 0.45 -0.04 3.68 4.21 3f3hA1 PRO 30 HD3 0.03 0.13 0.11 -0.04 3.65 3.88 3f3hA1 ASN 31 H 0.06 0.14 0.12 -0.55 8.53 8.30 3f3hA1 ASN 31 HA 0.05 0.29 0.13 -0.75 4.76 4.48 3f3hA1 ASN 31 HB2 0.01 0.02 0.13 -0.04 2.88 3.00 3f3hA1 ASN 31 HB3 0.02 0.03 0.12 -0.04 2.79 2.93 3f3hA1 ASN 31 HD21 0.01 0.00 -0.03 -0.04 7.03 6.97 3f3hA1 ASN 31 HD22 0.01 0.02 0.01 -0.04 7.74 7.74 3f3hA1 ASN 32 H 0.04 0.03 -0.35 -0.55 8.53 7.70 3f3hA1 ASN 32 HA -0.09 0.16 0.66 -0.75 4.76 4.74 3f3hA1 ASN 32 HB2 -0.15 -0.03 0.11 -0.04 2.88 2.77 3f3hA1 ASN 32 HB3 -0.05 0.02 0.05 -0.04 2.79 2.76 3f3hA1 ASN 32 HD21 -0.38 0.04 -0.11 -0.04 7.03 6.54 3f3hA1 ASN 32 HD22 -0.42 -0.09 -0.09 -0.04 7.74 7.09 3f3hA1 PHE 33 H 0.17 0.39 -0.29 -0.55 8.34 8.05 3f3hA1 PHE 33 HA -0.06 0.17 0.66 -0.75 4.62 4.63 3f3hA1 PHE 33 HB2 -0.00 0.12 -0.09 -0.04 3.15 3.13 3f3hA1 PHE 33 HB3 0.01 -0.08 -0.29 -0.04 3.06 2.66 3f3hA1 PHE 33 HD2 0.01 0.03 -0.45 -0.04 7.28 6.82 3f3hA1 PHE 33 HE2 -0.00 0.01 -0.07 -0.04 7.38 7.28 3f3hA1 PHE 33 HZ -0.01 0.02 -0.05 -0.04 7.32 7.24 3f3hA1 ILE 34 H -0.04 1.00 0.23 -0.55 8.25 8.89 3f3hA1 ILE 34 HA -0.05 0.14 0.96 -0.75 4.18 4.48 3f3hA1 ILE 34 HB -0.34 0.05 0.09 -0.04 1.89 1.64 3f3hA1 ILE 34 HG12 -0.45 0.06 -0.23 -0.04 1.49 0.83 3f3hA1 ILE 34 HG13 -0.72 0.03 -0.12 -0.04 1.21 0.37 3f3hA1 ILE 34 HG23 0.07 -0.01 -0.12 -0.04 0.93 0.82 3f3hA1 ILE 34 HD13 -1.89 -0.01 -0.04 -0.04 0.88 -1.10 3f3hA1 ASP 35 H 0.10 0.70 0.37 -0.55 8.40 9.03 3f3hA1 ASP 35 HA 0.22 0.06 0.69 -0.75 4.63 4.85 3f3hA1 ASP 35 HB2 0.05 0.16 -0.19 -0.04 2.71 2.68 3f3hA1 ASP 35 HB3 0.05 -0.04 -0.14 -0.04 2.70 2.53 3f3hA1 THR 36 H 0.07 0.45 0.34 -0.55 8.28 8.59 3f3hA1 THR 36 HA -0.68 0.12 1.02 -0.75 4.39 4.10 3f3hA1 THR 36 HB -0.23 0.10 0.09 -0.04 4.32 4.24 3f3hA1 THR 36 HG23 -0.07 -0.04 -0.21 -0.04 1.22 0.86 3f3hA1 VAL 37 H -0.58 0.61 0.38 -0.55 8.24 8.11 3f3hA1 VAL 37 HA -0.40 0.23 0.42 -0.75 4.13 3.62 3f3hA1 VAL 37 HB -0.28 0.03 -0.05 -0.04 2.12 1.77 3f3hA1 VAL 37 HG13 -0.39 -0.00 -0.11 -0.04 0.97 0.43 3f3hA1 VAL 37 HG23 -1.41 0.01 -0.15 -0.04 0.95 -0.64 3f3hA1 THR 38 H -0.57 0.45 0.25 -0.55 8.28 7.86 3f3hA1 THR 38 HA -0.40 0.27 1.06 -0.75 4.39 4.56 3f3hA1 THR 38 HB -0.23 0.02 0.03 -0.04 4.32 4.10 3f3hA1 THR 38 HG23 -0.12 -0.01 -0.27 -0.04 1.22 0.77 3f3hA1 PHE 39 H -0.15 0.64 0.29 -0.55 8.34 8.58 3f3hA1 PHE 39 HA -0.13 0.33 0.80 -0.75 4.62 4.86 3f3hA1 PHE 39 HB2 -0.20 -0.05 0.12 -0.04 3.15 2.98 3f3hA1 PHE 39 HB3 -0.27 0.07 0.10 -0.04 3.06 2.91 3f3hA1 PHE 39 HD2 -0.05 0.07 -0.23 -0.04 7.28 7.03 3f3hA1 PHE 39 HE2 -0.15 0.08 -0.15 -0.04 7.38 7.11 3f3hA1 PHE 39 HZ -0.05 -0.07 -0.24 -0.04 7.32 6.91 3f3hA1 PRO 40 HA -0.04 -0.04 0.30 -0.51 4.44 4.15 3f3hA1 PRO 40 HB2 -0.02 0.02 -0.00 -0.04 2.28 2.24 3f3hA1 PRO 40 HB3 -0.03 0.01 0.04 -0.04 2.02 2.00 3f3hA1 PRO 40 HG2 -0.01 -0.01 0.04 -0.04 2.03 2.00 3f3hA1 PRO 40 HG3 -0.05 0.02 0.00 -0.04 2.03 1.96 3f3hA1 PRO 40 HD2 0.03 0.08 0.03 -0.04 3.68 3.79 3f3hA1 PRO 40 HD3 -0.03 0.42 0.21 -0.04 3.65 4.21 3f3hA1 LYS 41 H -0.10 0.47 -0.18 -0.55 8.42 8.06 3f3hA1 LYS 41 HA -0.04 0.35 0.57 -0.75 4.32 4.45 3f3hA1 LYS 41 HB2 -0.02 0.03 -0.33 -0.04 1.87 1.51 3f3hA1 LYS 41 HB3 -0.02 -0.25 0.01 -0.04 1.79 1.49 3f3hA1 LYS 41 HG2 0.01 0.10 -0.13 -0.04 1.46 1.39 3f3hA1 LYS 41 HG3 -0.01 0.10 0.04 -0.04 1.46 1.55 3f3hA1 LYS 41 HD2 -0.01 -0.03 -0.15 -0.04 1.69 1.46 3f3hA1 LYS 41 HD3 0.00 -0.11 -0.35 -0.04 1.68 1.18 3f3hA1 LYS 41 HE2 -0.00 0.05 -0.04 -0.04 2.99 2.96 3f3hA1 LYS 41 HE3 -0.01 -0.06 -0.08 -0.04 2.99 2.80 3f3hA1 VAL 42 H -0.08 0.47 0.13 -0.55 8.24 8.21 3f3hA1 VAL 42 HA -0.65 0.03 0.63 -0.75 4.13 3.38 3f3hA1 VAL 42 HB 0.02 -0.01 0.13 -0.04 2.12 2.21 3f3hA1 VAL 42 HG13 -0.20 -0.00 -0.03 -0.04 0.97 0.70 3f3hA1 VAL 42 HG23 0.06 0.06 -0.11 -0.04 0.95 0.92 3f3hA1 LEU 43 H 0.10 0.06 0.17 -0.55 8.37 8.15 3f3hA1 LEU 43 HA 0.10 0.14 0.74 -0.75 4.35 4.57 3f3hA1 LEU 43 HB2 -0.15 -0.00 0.13 -0.04 1.64 1.58 3f3hA1 LEU 43 HB3 0.15 -0.11 0.11 -0.04 1.64 1.76 3f3hA1 LEU 43 HG 0.02 -0.02 0.07 -0.04 1.64 1.68 3f3hA1 LEU 43 HD13 -0.24 0.00 0.00 -0.04 0.93 0.65 3f3hA1 LEU 43 HD23 0.09 0.04 -0.01 -0.04 0.89 0.97 3f3hA1 THR 44 H 0.12 0.14 0.21 -0.55 8.28 8.19 3f3hA1 THR 44 HA 0.15 0.27 0.92 -0.75 4.39 4.97 3f3hA1 THR 44 HB 0.06 0.00 0.15 -0.04 4.32 4.50 3f3hA1 THR 44 HG23 0.06 0.05 -0.15 -0.04 1.22 1.15 3f3hA1 ASP 45 H 0.18 0.00 0.04 -0.55 8.40 8.07 3f3hA1 ASP 45 HA 0.03 0.15 0.46 -0.75 4.63 4.52 3f3hA1 ASP 45 HB2 0.03 0.05 0.10 -0.04 2.71 2.85 3f3hA1 ASP 45 HB3 0.07 0.00 0.12 -0.04 2.70 2.85 3f3hA1 LYS 46 H -0.04 0.09 -0.16 -0.55 8.42 7.74 3f3hA1 LYS 46 HA -0.19 0.23 0.72 -0.75 4.32 4.33 3f3hA1 LYS 46 HB2 -1.49 -0.04 -0.04 -0.04 1.87 0.26 3f3hA1 LYS 46 HB3 -0.51 -0.04 0.04 -0.04 1.79 1.24 3f3hA1 LYS 46 HG2 -0.17 0.10 -0.03 -0.04 1.46 1.32 3f3hA1 LYS 46 HG3 -0.16 -0.05 -0.43 -0.04 1.46 0.79 3f3hA1 LYS 46 HD2 -0.31 -0.03 -0.04 -0.04 1.69 1.27 3f3hA1 LYS 46 HD3 -0.17 -0.09 -0.02 -0.04 1.68 1.36 3f3hA1 LYS 46 HE2 -0.04 0.07 -0.05 -0.04 2.99 2.93 3f3hA1 LYS 46 HE3 0.02 0.00 -0.07 -0.04 2.99 2.90 3f3hA1 ALA 47 H -0.20 0.15 0.04 -0.55 8.40 7.85 3f3hA1 ALA 47 HA -0.03 0.19 0.68 -0.75 4.34 4.42 3f3hA1 ALA 47 HB3 -0.04 0.01 0.13 -0.04 1.41 1.46 3f3hA1 TYR 48 H -0.05 0.35 -0.22 -0.55 8.29 7.82 3f3hA1 TYR 48 HA -0.06 0.11 0.40 -0.75 4.56 4.26 3f3hA1 TYR 48 HB2 -0.06 0.02 0.08 -0.04 3.06 3.06 3f3hA1 TYR 48 HB3 -0.24 0.03 0.02 -0.04 2.98 2.75 3f3hA1 TYR 48 HD2 -0.03 0.21 -0.06 -0.04 7.15 7.24 3f3hA1 TYR 48 HE2 -0.03 -0.12 -0.09 -0.04 6.85 6.56 3f3hA1 THR 49 H 0.00 0.26 0.30 -0.55 8.28 8.29 3f3hA1 THR 49 HA 0.11 0.16 0.92 -0.75 4.39 4.83 3f3hA1 THR 49 HB 0.11 0.09 -0.10 -0.04 4.32 4.38 3f3hA1 THR 49 HG23 0.04 0.04 -0.11 -0.04 1.22 1.15 3f3hA1 TYR 50 H 0.30 0.64 0.28 -0.55 8.29 8.97 3f3hA1 TYR 50 HA 0.16 0.28 1.19 -0.75 4.56 5.44 3f3hA1 TYR 50 HB2 0.23 0.00 0.04 -0.04 3.06 3.29 3f3hA1 TYR 50 HB3 0.16 0.01 -0.07 -0.04 2.98 3.04 3f3hA1 TYR 50 HD2 0.13 -0.01 -0.18 -0.04 7.15 7.05 3f3hA1 TYR 50 HE2 0.00 0.03 -0.14 -0.04 6.85 6.70 3f3hA1 ARG 51 H 0.27 0.53 0.29 -0.55 8.46 8.99 3f3hA1 ARG 51 HA 0.28 0.44 1.00 -0.75 4.34 5.30 3f3hA1 ARG 51 HB2 0.10 -0.02 -0.10 -0.04 1.90 1.84 3f3hA1 ARG 51 HB3 0.18 -0.09 0.01 -0.04 1.80 1.86 3f3hA1 ARG 51 HG2 0.11 -0.04 -0.35 -0.04 1.67 1.35 3f3hA1 ARG 51 HG3 0.11 0.08 -0.11 -0.04 1.67 1.71 3f3hA1 ARG 51 HD2 -0.08 -0.02 -0.11 -0.04 3.22 2.97 3f3hA1 ARG 51 HD3 -0.07 0.02 -0.14 -0.04 3.22 3.00 3f3hA1 VAL 52 H 0.19 0.54 0.21 -0.55 8.24 8.63 3f3hA1 VAL 52 HA 0.15 0.31 1.09 -0.75 4.13 4.93 3f3hA1 VAL 52 HB -0.24 0.03 0.03 -0.04 2.12 1.90 3f3hA1 VAL 52 HG13 -0.12 -0.00 -0.15 -0.04 0.97 0.66 3f3hA1 VAL 52 HG23 -0.46 -0.01 -0.24 -0.04 0.95 0.20 3f3hA1 ALA 53 H 0.17 0.64 0.33 -0.55 8.40 8.99 3f3hA1 ALA 53 HA 0.10 0.27 0.89 -0.75 4.34 4.84 3f3hA1 ALA 53 HB3 0.20 -0.03 -0.14 -0.04 1.41 1.39 3f3hA1 VAL 54 H 0.05 0.71 0.20 -0.55 8.24 8.65 3f3hA1 VAL 54 HA -0.01 0.32 1.17 -0.75 4.13 4.85 3f3hA1 VAL 54 HB 0.02 0.03 0.12 -0.04 2.12 2.26 3f3hA1 VAL 54 HG13 -0.01 0.01 -0.09 -0.04 0.97 0.84 3f3hA1 VAL 54 HG23 -0.07 -0.01 -0.20 -0.04 0.95 0.63 3f3hA1 SER 55 H 0.01 0.72 0.29 -0.55 8.46 8.94 3f3hA1 SER 55 HA 0.01 0.02 0.39 -0.75 4.49 4.16 3f3hA1 SER 55 HB2 0.01 0.13 0.05 -0.04 3.95 4.10 3f3hA1 SER 55 HB3 0.01 0.03 0.24 -0.04 3.93 4.17 3f3hA1 GLY 56 H 0.04 0.05 -0.35 -0.55 8.43 7.63 3f3hA1 GLY 56 HA2 0.04 -0.03 0.20 -0.51 4.01 3.71 3f3hA1 GLY 56 HA3 0.02 0.15 0.44 -0.51 4.01 4.11 3f3hA1 ARG 57 H 0.03 0.48 -0.49 -0.55 8.46 7.93 3f3hA1 ARG 57 HA 0.03 0.13 0.83 -0.75 4.34 4.57 3f3hA1 ARG 57 HB2 0.04 0.08 0.16 -0.04 1.90 2.13 3f3hA1 ARG 57 HB3 0.04 0.04 -0.03 -0.04 1.80 1.81 3f3hA1 ARG 57 HG2 0.02 -0.01 -0.03 -0.04 1.67 1.61 3f3hA1 ARG 57 HG3 0.02 0.09 -0.07 -0.04 1.67 1.67 3f3hA1 ARG 57 HD2 0.03 0.01 0.02 -0.04 3.22 3.24 3f3hA1 ARG 57 HD3 0.03 -0.01 -0.00 -0.04 3.22 3.20 3f3hA1 ASN 58 H 0.03 0.20 0.14 -0.55 8.53 8.35 3f3hA1 ASN 58 HA 0.06 0.04 0.66 -0.75 4.76 4.77 3f3hA1 ASN 58 HB2 0.00 0.02 0.10 -0.04 2.88 2.96 3f3hA1 ASN 58 HB3 0.02 0.03 0.18 -0.04 2.79 2.98 3f3hA1 ASN 58 HD21 -0.02 -0.01 -0.03 -0.04 7.03 6.93 3f3hA1 ASN 58 HD22 -0.02 0.03 0.00 -0.04 7.74 7.71 3f3hA1 LEU 59 H 0.11 0.66 0.48 -0.55 8.37 9.08 3f3hA1 LEU 59 HA 0.11 0.15 0.81 -0.75 4.35 4.67 3f3hA1 LEU 59 HB2 0.21 0.02 0.07 -0.04 1.64 1.90 3f3hA1 LEU 59 HB3 0.24 0.10 0.17 -0.04 1.64 2.10 3f3hA1 LEU 59 HG 0.09 -0.01 -0.07 -0.04 1.64 1.61 3f3hA1 LEU 59 HD13 0.13 -0.01 -0.21 -0.04 0.93 0.79 3f3hA1 LEU 59 HD23 0.09 0.03 -0.09 -0.04 0.89 0.88 3f3hA1 GLY 60 H 0.12 -0.03 -0.04 -0.55 8.43 7.93 3f3hA1 GLY 60 HA2 0.08 -0.02 0.26 -0.51 4.01 3.82 3f3hA1 GLY 60 HA3 0.10 0.17 0.40 -0.51 4.01 4.17 3f3hA1 VAL 61 H 0.08 0.20 0.19 -0.55 8.24 8.16 3f3hA1 VAL 61 HA 0.25 0.27 0.86 -0.75 4.13 4.76 3f3hA1 VAL 61 HB 0.06 0.01 0.05 -0.04 2.12 2.19 3f3hA1 VAL 61 HG13 0.09 -0.01 -0.29 -0.04 0.97 0.72 3f3hA1 VAL 61 HG23 0.05 -0.02 -0.16 -0.04 0.95 0.78 3f3hA1 LYS 62 H 0.28 0.59 0.33 -0.55 8.42 9.07 3f3hA1 LYS 62 HA -0.01 0.16 0.79 -0.75 4.32 4.50 3f3hA1 LYS 62 HB2 -0.32 -0.06 -0.02 -0.04 1.87 1.42 3f3hA1 LYS 62 HB3 -0.21 0.11 0.09 -0.04 1.79 1.74 3f3hA1 LYS 62 HG2 -0.21 0.05 -0.05 -0.04 1.46 1.20 3f3hA1 LYS 62 HG3 -0.31 -0.07 -0.55 -0.04 1.46 0.49 3f3hA1 LYS 62 HD2 -0.64 0.08 -0.15 -0.04 1.69 0.93 3f3hA1 LYS 62 HD3 -1.78 -0.10 -0.18 -0.04 1.68 -0.42 3f3hA1 LYS 62 HE2 -0.33 -0.04 -0.16 -0.04 2.99 2.42 3f3hA1 LYS 62 HE3 -0.31 0.03 -0.03 -0.04 2.99 2.64 3f3hA1 PRO 63 HA 0.13 0.04 0.80 -0.51 4.44 4.90 3f3hA1 PRO 63 HB2 0.01 0.09 0.00 -0.04 2.28 2.34 3f3hA1 PRO 63 HB3 0.05 0.05 0.13 -0.04 2.02 2.20 3f3hA1 PRO 63 HG2 -0.00 0.02 0.08 -0.04 2.03 2.09 3f3hA1 PRO 63 HG3 0.02 0.03 0.07 -0.04 2.03 2.11 3f3hA1 PRO 63 HD2 -0.04 0.10 0.24 -0.04 3.68 3.93 3f3hA1 PRO 63 HD3 -0.00 0.12 0.18 -0.04 3.65 3.91 3f3hA1 SER 64 H 0.21 0.14 0.17 -0.55 8.46 8.43 3f3hA1 SER 64 HA -0.14 0.08 0.83 -0.75 4.49 4.51 3f3hA1 SER 64 HB2 -0.09 0.18 0.30 -0.04 3.95 4.30 3f3hA1 SER 64 HB3 0.05 -0.09 0.07 -0.04 3.93 3.92 3f3hA1 TYR 65 H -0.29 0.13 0.20 -0.55 8.29 7.77 3f3hA1 TYR 65 HA 0.02 0.05 0.60 -0.75 4.56 4.48 3f3hA1 TYR 65 HB2 -0.01 -0.02 0.11 -0.04 3.06 3.10 3f3hA1 TYR 65 HB3 -0.00 -0.00 0.12 -0.04 2.98 3.06 3f3hA1 TYR 65 HD2 -0.02 0.03 0.03 -0.04 7.15 7.14 3f3hA1 TYR 65 HE2 -0.03 -0.02 -0.03 -0.04 6.85 6.72 3f3hA1 ALA 66 H 0.15 0.03 0.13 -0.55 8.40 8.17 3f3hA1 ALA 66 HA 0.10 0.08 0.39 -0.75 4.34 4.16 3f3hA1 ALA 66 HB3 0.06 0.00 0.08 -0.04 1.41 1.52 3f3hA1 VAL 67 H 0.08 0.08 0.14 -0.55 8.24 8.00 3f3hA1 VAL 67 HA 0.07 0.14 0.55 -0.75 4.13 4.13 3f3hA1 VAL 67 HB 0.05 -0.05 0.08 -0.04 2.12 2.17 3f3hA1 VAL 67 HG13 0.04 0.04 -0.16 -0.04 0.97 0.85 3f3hA1 VAL 67 HG23 0.10 -0.01 0.05 -0.04 0.95 1.04 3f3hA1 GLU 68 H 0.02 0.70 0.28 -0.55 8.60 9.06 3f3hA1 GLU 68 HA 0.01 0.11 0.44 -0.75 4.29 4.10 3f3hA1 GLU 68 HB2 -0.01 -0.20 0.06 -0.04 2.09 1.91 3f3hA1 GLU 68 HB3 -0.01 -0.09 0.16 -0.04 1.99 2.01 3f3hA1 GLU 68 HG2 0.01 0.23 0.02 -0.04 2.34 2.55 3f3hA1 GLU 68 HG3 -0.02 -0.07 -0.08 -0.04 2.34 2.13 3f3hA1 SER 69 H -0.00 0.13 0.16 -0.55 8.46 8.20 3f3hA1 SER 69 HA 0.00 0.17 0.44 -0.75 4.49 4.35 3f3hA1 SER 69 HB2 -0.00 0.05 0.07 -0.04 3.95 4.02 3f3hA1 SER 69 HB3 -0.00 0.03 0.13 -0.04 3.93 4.05 3f3hA1 ASP 70 H -0.01 -0.01 -0.16 -0.55 8.40 7.68 3f3hA1 ASP 70 HA -0.01 0.18 0.62 -0.75 4.63 4.66 3f3hA1 ASP 70 HB2 -0.01 0.07 0.13 -0.04 2.71 2.86 3f3hA1 ASP 70 HB3 -0.01 -0.02 0.07 -0.04 2.70 2.70 3f3hA1 GLY 71 H 0.00 0.29 -0.59 -0.55 8.43 7.59 3f3hA1 GLY 71 HA2 0.01 0.08 0.24 -0.51 4.01 3.83 3f3hA1 GLY 71 HA3 -0.00 0.14 0.66 -0.51 4.01 4.30 3f3hA1 SER 72 H -0.01 -0.16 -0.20 -0.55 8.46 7.55 3f3hA1 SER 72 HA -0.02 0.25 0.45 -0.75 4.49 4.41 3f3hA1 SER 72 HB2 -0.04 -0.01 -0.05 -0.04 3.95 3.80 3f3hA1 SER 72 HB3 -0.03 0.12 0.02 -0.04 3.93 4.00 3f3hA1 GLN 73 H 0.00 0.51 0.26 -0.55 8.47 8.69 3f3hA1 GLN 73 HA 0.04 0.12 0.66 -0.75 4.36 4.42 3f3hA1 GLN 73 HB2 0.09 0.05 -0.22 -0.04 2.15 2.02 3f3hA1 GLN 73 HB3 0.14 -0.07 0.02 -0.04 2.02 2.07 3f3hA1 GLN 73 HG2 0.06 -0.02 -0.17 -0.04 2.40 2.23 3f3hA1 GLN 73 HG3 0.11 0.17 -0.11 -0.04 2.39 2.52 3f3hA1 GLN 73 HE21 0.23 -0.01 -0.02 -0.04 6.97 7.14 3f3hA1 GLN 73 HE22 0.16 0.34 -0.03 -0.04 7.69 8.11 3f3hA1 LYS 74 H 0.04 0.24 0.13 -0.55 8.42 8.29 3f3hA1 LYS 74 HA -0.18 0.26 1.06 -0.75 4.32 4.71 3f3hA1 LYS 74 HB2 -0.06 -0.03 -0.06 -0.04 1.87 1.68 3f3hA1 LYS 74 HB3 0.09 -0.02 0.06 -0.04 1.79 1.87 3f3hA1 LYS 74 HG2 -0.00 -0.07 -0.28 -0.04 1.46 1.06 3f3hA1 LYS 74 HG3 -0.17 0.13 -0.09 -0.04 1.46 1.29 3f3hA1 LYS 74 HD2 -0.10 -0.02 -0.13 -0.04 1.69 1.40 3f3hA1 LYS 74 HD3 -0.09 -0.00 -0.12 -0.04 1.68 1.43 3f3hA1 LYS 74 HE2 -0.08 -0.00 -0.07 -0.04 2.99 2.79 3f3hA1 LYS 74 HE3 -0.04 -0.02 -0.11 -0.04 2.99 2.78 3f3hA1 VAL 75 H -0.31 0.87 0.41 -0.55 8.24 8.66 3f3hA1 VAL 75 HA -0.17 0.13 0.91 -0.75 4.13 4.25 3f3hA1 VAL 75 HB -0.35 -0.05 0.11 -0.04 2.12 1.80 3f3hA1 VAL 75 HG13 -0.11 0.00 -0.23 -0.04 0.97 0.60 3f3hA1 VAL 75 HG23 -0.52 0.02 -0.16 -0.04 0.95 0.26 3f3hA1 ASN 76 H -0.07 0.24 0.08 -0.55 8.53 8.24 3f3hA1 ASN 76 HA -0.19 0.18 0.92 -0.75 4.76 4.92 3f3hA1 ASN 76 HB2 0.24 0.04 -0.03 -0.04 2.88 3.08 3f3hA1 ASN 76 HB3 0.03 0.04 0.17 -0.04 2.79 2.99 3f3hA1 ASN 76 HD21 0.09 0.04 -0.06 -0.04 7.03 7.06 3f3hA1 ASN 76 HD22 0.27 0.05 -0.02 -0.04 7.74 8.00 3f3hA1 PHE 77 H -0.38 0.50 0.28 -0.55 8.34 8.19 3f3hA1 PHE 77 HA 0.15 0.03 0.27 -0.75 4.62 4.32 3f3hA1 PHE 77 HB2 0.08 0.11 0.05 -0.04 3.15 3.35 3f3hA1 PHE 77 HB3 0.08 0.01 0.02 -0.04 3.06 3.13 3f3hA1 PHE 77 HD2 -0.04 0.01 -0.37 -0.04 7.28 6.84 3f3hA1 PHE 77 HE2 0.18 0.03 -0.28 -0.04 7.38 7.27 3f3hA1 PHE 77 HZ 0.30 -0.02 -0.24 -0.04 7.32 7.31 3f3hA1 LEU 78 H 0.15 0.15 -0.32 -0.55 8.37 7.80 3f3hA1 LEU 78 HA 0.12 0.20 0.16 -0.75 4.35 4.08 3f3hA1 LEU 78 HB2 0.05 -0.03 -0.08 -0.04 1.64 1.54 3f3hA1 LEU 78 HB3 -0.01 0.05 -0.24 -0.04 1.64 1.40 3f3hA1 LEU 78 HG 0.02 -0.03 -0.55 -0.04 1.64 1.03 3f3hA1 LEU 78 HD13 0.10 -0.01 -0.14 -0.04 0.93 0.84 3f3hA1 LEU 78 HD23 -0.02 0.02 -0.10 -0.04 0.89 0.75 3f3hA1 GLU 79 H 0.11 0.23 -0.24 -0.55 8.60 8.16 3f3hA1 GLU 79 HA -0.01 0.05 0.45 -0.75 4.29 4.02 3f3hA1 GLU 79 HB2 -0.01 0.15 0.06 -0.04 2.09 2.25 3f3hA1 GLU 79 HB3 -0.17 0.03 -0.01 -0.04 1.99 1.81 3f3hA1 GLU 79 HG2 -0.00 -0.02 0.02 -0.04 2.34 2.29 3f3hA1 GLU 79 HG3 0.02 -0.07 0.08 -0.04 2.34 2.33 3f3hA1 TYR 80 H 0.39 0.20 -0.34 -0.55 8.29 7.99 3f3hA1 TYR 80 HA 0.07 0.15 0.58 -0.75 4.56 4.61 3f3hA1 TYR 80 HB2 0.19 0.06 0.09 -0.04 3.06 3.36 3f3hA1 TYR 80 HB3 0.13 -0.01 -0.01 -0.04 2.98 3.05 3f3hA1 TYR 80 HD2 0.12 0.11 -0.12 -0.04 7.15 7.22 3f3hA1 TYR 80 HE2 0.08 0.01 -0.05 -0.04 6.85 6.85 3f3hA1 ASN 81 H 0.22 0.40 -0.07 -0.55 8.53 8.53 3f3hA1 ASN 81 HA 0.15 0.17 0.66 -0.75 4.76 4.99 3f3hA1 ASN 81 HB2 0.17 -0.08 -0.00 -0.04 2.88 2.93 3f3hA1 ASN 81 HB3 0.18 0.26 0.17 -0.04 2.79 3.36 3f3hA1 ASN 81 HD21 0.10 -0.05 -0.01 -0.04 7.03 7.02 3f3hA1 ASN 81 HD22 0.12 0.05 -0.00 -0.04 7.74 7.87 3f3hA1 SER 82 H 0.09 0.27 -0.42 -0.55 8.46 7.86 3f3hA1 SER 82 HA 0.05 0.04 0.27 -0.75 4.49 4.09 3f3hA1 SER 82 HB2 0.22 0.16 -0.08 -0.04 3.95 4.20 3f3hA1 SER 82 HB3 0.15 -0.04 0.18 -0.04 3.93 4.18 3f3hA1 GLY 83 H -0.01 0.44 -0.21 -0.55 8.43 8.10 3f3hA1 GLY 83 HA2 -0.17 -0.05 0.21 -0.51 4.01 3.49 3f3hA1 GLY 83 HA3 -0.46 0.12 0.70 -0.51 4.01 3.87 3f3hA1 TYR 84 H 0.06 0.36 -0.10 -0.55 8.29 8.06 3f3hA1 TYR 84 HA -0.02 0.07 0.89 -0.75 4.56 4.75 3f3hA1 TYR 84 HB2 0.01 0.12 0.01 -0.04 3.06 3.16 3f3hA1 TYR 84 HB3 -0.07 -0.06 0.04 -0.04 2.98 2.85 3f3hA1 TYR 84 HD2 -0.03 0.03 -0.09 -0.04 7.15 7.02 3f3hA1 TYR 84 HE2 -0.02 -0.01 -0.01 -0.04 6.85 6.78 3f3hA1 GLY 85 H 0.07 0.07 0.06 -0.55 8.43 8.08 3f3hA1 GLY 85 HA2 0.20 0.10 0.46 -0.51 4.01 4.25 3f3hA1 GLY 85 HA3 0.17 -0.07 0.14 -0.51 4.01 3.74 3f3hA1 ILE 86 H 0.19 0.62 0.19 -0.55 8.25 8.70 3f3hA1 ILE 86 HA 0.17 0.18 0.78 -0.75 4.18 4.55 3f3hA1 ILE 86 HB -0.08 -0.03 0.10 -0.04 1.89 1.84 3f3hA1 ILE 86 HG12 0.09 -0.03 -0.09 -0.04 1.49 1.41 3f3hA1 ILE 86 HG13 -0.20 -0.04 -0.07 -0.04 1.21 0.86 3f3hA1 ILE 86 HG23 -0.05 0.05 -0.12 -0.04 0.93 0.77 3f3hA1 ILE 86 HD13 0.06 0.04 -0.13 -0.04 0.88 0.80 3f3hA1 ALA 87 H 0.06 0.18 0.14 -0.55 8.40 8.24 3f3hA1 ALA 87 HA -0.78 0.11 0.48 -0.75 4.34 3.40 3f3hA1 ALA 87 HB3 -0.27 0.01 0.10 -0.04 1.41 1.21 3f3hA1 ASP 88 H -0.28 0.60 0.36 -0.55 8.40 8.53 3f3hA1 ASP 88 HA -0.14 0.11 0.30 -0.75 4.63 4.15 3f3hA1 ASP 88 HB2 -0.02 -0.04 0.15 -0.04 2.71 2.76 3f3hA1 ASP 88 HB3 -0.36 0.02 0.03 -0.04 2.70 2.35 3f3hA1 THR 89 H -0.06 -0.03 -0.55 -0.55 8.28 7.09 3f3hA1 THR 89 HA 0.03 0.13 0.70 -0.75 4.39 4.50 3f3hA1 THR 89 HB -0.02 0.02 0.04 -0.04 4.32 4.31 3f3hA1 THR 89 HG23 -0.04 -0.01 -0.01 -0.04 1.22 1.12 3f3hA1 ASN 90 H 0.01 0.38 -0.11 -0.55 8.53 8.26 3f3hA1 ASN 90 HA 0.00 0.04 0.54 -0.75 4.76 4.58 3f3hA1 ASN 90 HB2 -0.01 0.17 -0.00 -0.04 2.88 3.00 3f3hA1 ASN 90 HB3 0.00 0.02 -0.03 -0.04 2.79 2.73 3f3hA1 ASN 90 HD21 0.01 0.00 -0.02 -0.04 7.03 6.98 3f3hA1 ASN 90 HD22 0.00 -0.03 0.03 -0.04 7.74 7.71 3f3hA1 THR 91 H 0.00 0.04 0.20 -0.55 8.28 7.98 3f3hA1 THR 91 HA -0.00 0.41 0.92 -0.75 4.39 4.96 3f3hA1 THR 91 HB -0.00 -0.23 0.19 -0.04 4.32 4.24 3f3hA1 THR 91 HG23 -0.01 -0.01 -0.10 -0.04 1.22 1.06 3f3hA1 ILE 92 H 0.05 0.59 0.27 -0.55 8.25 8.61 3f3hA1 ILE 92 HA -0.04 0.27 1.12 -0.75 4.18 4.77 3f3hA1 ILE 92 HB -0.08 -0.13 0.09 -0.04 1.89 1.73 3f3hA1 ILE 92 HG12 -0.19 0.03 -0.17 -0.04 1.49 1.12 3f3hA1 ILE 92 HG13 -0.03 0.02 -0.45 -0.04 1.21 0.71 3f3hA1 ILE 92 HG23 -0.50 0.01 -0.15 -0.04 0.93 0.24 3f3hA1 ILE 92 HD13 -0.40 0.00 -0.11 -0.04 0.88 0.33 3f3hA1 GLN 93 H 0.03 0.77 0.36 -0.55 8.47 9.09 3f3hA1 GLN 93 HA 0.02 0.30 1.19 -0.75 4.36 5.12 3f3hA1 GLN 93 HB2 0.16 -0.07 0.08 -0.04 2.15 2.28 3f3hA1 GLN 93 HB3 -0.42 0.01 0.00 -0.04 2.02 1.57 3f3hA1 GLN 93 HG2 -0.01 0.05 -0.05 -0.04 2.40 2.35 3f3hA1 GLN 93 HG3 0.05 -0.06 -0.29 -0.04 2.39 2.04 3f3hA1 GLN 93 HE21 0.12 0.01 -0.07 -0.04 6.97 6.99 3f3hA1 GLN 93 HE22 0.04 0.02 -0.07 -0.04 7.69 7.64 3f3hA1 VAL 94 H -0.10 0.70 0.40 -0.55 8.24 8.69 3f3hA1 VAL 94 HA 0.13 0.32 1.05 -0.75 4.13 4.88 3f3hA1 VAL 94 HB 0.24 -0.10 0.09 -0.04 2.12 2.31 3f3hA1 VAL 94 HG13 0.33 0.01 -0.17 -0.04 0.97 1.10 3f3hA1 VAL 94 HG23 0.39 0.00 -0.25 -0.04 0.95 1.05 3f3hA1 PHE 95 H 0.36 0.83 0.32 -0.55 8.34 9.29 3f3hA1 PHE 95 HA 0.07 0.25 0.94 -0.75 4.62 5.12 3f3hA1 PHE 95 HB2 0.04 -0.05 -0.01 -0.04 3.15 3.10 3f3hA1 PHE 95 HB3 0.00 -0.08 -0.17 -0.04 3.06 2.78 3f3hA1 PHE 95 HD2 0.03 0.07 -0.32 -0.04 7.28 7.02 3f3hA1 PHE 95 HE2 0.03 -0.00 -0.18 -0.04 7.38 7.19 3f3hA1 PHE 95 HZ 0.03 0.01 -0.13 -0.04 7.32 7.19 3f3hA1 VAL 96 H 0.07 0.58 0.26 -0.55 8.24 8.60 3f3hA1 VAL 96 HA -0.27 0.26 0.99 -0.75 4.13 4.35 3f3hA1 VAL 96 HB -0.25 -0.01 0.04 -0.04 2.12 1.85 3f3hA1 VAL 96 HG13 -0.18 0.03 0.03 -0.04 0.97 0.80 3f3hA1 VAL 96 HG23 -0.43 0.01 -0.10 -0.04 0.95 0.39 3f3hA1 VAL 97 H -0.10 0.85 0.29 -0.55 8.24 8.73 3f3hA1 VAL 97 HA 0.06 0.28 0.79 -0.75 4.13 4.50 3f3hA1 VAL 97 HB 0.02 -0.11 -0.04 -0.04 2.12 1.96 3f3hA1 VAL 97 HG13 0.01 0.02 -0.33 -0.04 0.97 0.63 3f3hA1 VAL 97 HG23 0.04 0.01 -0.29 -0.04 0.95 0.67 3f3hA1 ASP 98 H 0.19 0.58 0.16 -0.55 8.40 8.78 3f3hA1 ASP 98 HA 0.23 0.13 0.63 -0.75 4.63 4.87 3f3hA1 ASP 98 HB2 0.38 0.10 0.06 -0.04 2.71 3.21 3f3hA1 ASP 98 HB3 0.21 -0.08 0.19 -0.04 2.70 2.98 3f3hA1 PRO 99 HA -0.02 0.12 0.29 -0.51 4.44 4.32 3f3hA1 PRO 99 HB2 -0.07 0.05 -0.01 -0.04 2.28 2.21 3f3hA1 PRO 99 HB3 -0.06 0.17 0.02 -0.04 2.02 2.11 3f3hA1 PRO 99 HG2 -0.18 0.02 -0.02 -0.04 2.03 1.81 3f3hA1 PRO 99 HG3 -0.25 -0.04 -0.18 -0.04 2.03 1.52 3f3hA1 PRO 99 HD2 -0.29 0.03 0.15 -0.04 3.68 3.53 3f3hA1 PRO 99 HD3 -0.17 0.31 0.12 -0.04 3.65 3.87 3f3hA1 ASP 100 H -0.03 0.03 -0.39 -0.55 8.40 7.47 3f3hA1 ASP 100 HA -0.02 0.17 0.48 -0.75 4.63 4.51 3f3hA1 ASP 100 HB2 -0.00 -0.06 -0.01 -0.04 2.71 2.59 3f3hA1 ASP 100 HB3 -0.01 0.05 -0.02 -0.04 2.70 2.69 3f3hA1 THR 101 H 0.02 0.08 -0.21 -0.55 8.28 7.62 3f3hA1 THR 101 HA 0.01 0.27 0.88 -0.75 4.39 4.79 3f3hA1 THR 101 HB 0.02 0.04 0.04 -0.04 4.32 4.38 3f3hA1 THR 101 HG23 0.04 0.00 -0.19 -0.04 1.22 1.03 3f3hA1 ASN 102 H 0.01 0.29 0.08 -0.55 8.53 8.36 3f3hA1 ASN 102 HA -0.01 0.06 0.23 -0.75 4.76 4.29 3f3hA1 ASN 102 HB2 -0.02 0.20 0.07 -0.04 2.88 3.08 3f3hA1 ASN 102 HB3 -0.03 -0.05 0.17 -0.04 2.79 2.84 3f3hA1 ASN 102 HD21 -0.01 0.02 -0.05 -0.04 7.03 6.95 3f3hA1 ASN 102 HD22 -0.01 -0.04 -0.05 -0.04 7.74 7.61 3f3hA1 ASN 103 H -0.01 -0.05 -0.31 -0.55 8.53 7.62 3f3hA1 ASN 103 HA -0.18 0.13 0.65 -0.75 4.76 4.61 3f3hA1 ASN 103 HB2 -0.00 -0.10 0.03 -0.04 2.88 2.77 3f3hA1 ASN 103 HB3 -0.48 0.09 -0.04 -0.04 2.79 2.32 3f3hA1 ASN 103 HD21 0.02 0.03 -0.03 -0.04 7.03 7.02 3f3hA1 ASN 103 HD22 0.10 -0.04 -0.03 -0.04 7.74 7.73 3f3hA1 ASP 104 H -0.36 0.15 0.15 -0.55 8.40 7.79 3f3hA1 ASP 104 HA -0.16 0.25 0.73 -0.75 4.63 4.70 3f3hA1 ASP 104 HB2 -0.25 0.00 0.06 -0.04 2.71 2.48 3f3hA1 ASP 104 HB3 -0.19 -0.04 -0.18 -0.04 2.70 2.26 3f3hA1 PHE 105 H 0.13 0.39 0.16 -0.55 8.34 8.47 3f3hA1 PHE 105 HA 0.07 0.11 0.82 -0.75 4.62 4.86 3f3hA1 PHE 105 HB2 -0.12 -0.04 0.09 -0.04 3.15 3.04 3f3hA1 PHE 105 HB3 -0.09 0.06 0.01 -0.04 3.06 3.00 3f3hA1 PHE 105 HD2 -0.05 0.07 -0.07 -0.04 7.28 7.19 3f3hA1 PHE 105 HE2 -0.01 -0.04 -0.09 -0.04 7.38 7.19 3f3hA1 PHE 105 HZ -0.01 -0.03 -0.09 -0.04 7.32 7.15 3f3hA1 ILE 106 H 0.20 0.14 0.10 -0.55 8.25 8.14 3f3hA1 ILE 106 HA -0.31 0.10 0.57 -0.75 4.18 3.78 3f3hA1 ILE 106 HB 0.03 -0.01 0.08 -0.04 1.89 1.94 3f3hA1 ILE 106 HG12 -0.07 0.00 -0.07 -0.04 1.49 1.31 3f3hA1 ILE 106 HG13 -0.10 -0.01 -0.20 -0.04 1.21 0.86 3f3hA1 ILE 106 HG23 0.04 0.01 0.03 -0.04 0.93 0.97 3f3hA1 ILE 106 HD13 -0.59 0.07 0.01 -0.04 0.88 0.33 3f3hA1 ILE 107 H -0.14 0.50 0.52 -0.55 8.25 8.57 3f3hA1 ILE 107 HA -0.10 0.16 0.90 -0.75 4.18 4.38 3f3hA1 ILE 107 HB -0.20 0.03 -0.14 -0.04 1.89 1.54 3f3hA1 ILE 107 HG12 -0.70 -0.05 -0.01 -0.04 1.49 0.69 3f3hA1 ILE 107 HG13 -0.31 0.05 0.15 -0.04 1.21 1.06 3f3hA1 ILE 107 HG23 -0.06 0.01 -0.25 -0.04 0.93 0.59 3f3hA1 ILE 107 HD13 -0.61 0.00 0.04 -0.04 0.88 0.27 3f3hA1 ALA 108 H -0.00 0.22 0.36 -0.55 8.40 8.43 3f3hA1 ALA 108 HA 0.21 0.13 0.52 -0.75 4.34 4.45 3f3hA1 ALA 108 HB3 0.18 0.03 -0.02 -0.04 1.41 1.56 3f3hA1 GLN 109 H 0.38 0.26 0.13 -0.55 8.47 8.69 3f3hA1 GLN 109 HA 0.25 0.40 0.92 -0.75 4.36 5.18 3f3hA1 GLN 109 HB2 0.04 -0.03 -0.02 -0.04 2.15 2.10 3f3hA1 GLN 109 HB3 0.08 -0.03 0.07 -0.04 2.02 2.10 3f3hA1 GLN 109 HG2 -0.02 -0.13 -0.41 -0.04 2.40 1.79 3f3hA1 GLN 109 HG3 0.03 0.14 -0.07 -0.04 2.39 2.45 3f3hA1 GLN 109 HE21 -0.02 0.01 -0.07 -0.04 6.97 6.85 3f3hA1 GLN 109 HE22 -0.05 -0.08 -0.14 -0.04 7.69 7.37 3f3hA1 TRP 110 H 0.17 0.63 0.29 -0.55 7.97 8.51 3f3hA1 TRP 110 HA -0.42 0.11 0.90 -0.75 4.62 4.46 3f3hA1 TRP 110 HB2 -2.03 -0.02 0.07 -0.04 3.23 1.22 3f3hA1 TRP 110 HB3 -0.61 -0.06 0.17 -0.04 3.23 2.68 3f3hA1 TRP 110 HD1 -0.30 0.18 -0.16 -0.04 7.22 6.91 3f3hA1 TRP 110 HE1 -0.22 0.56 0.16 -0.04 10.20 10.65 3f3hA1 TRP 110 HE3 -1.54 -0.01 0.06 -0.04 7.59 6.05 3f3hA1 TRP 110 HZ2 -0.17 0.02 0.04 -0.04 7.44 7.29 3f3hA1 TRP 110 HZ3 -0.25 -0.00 0.04 -0.04 7.13 6.88 3f3hA1 TRP 110 HH2 -0.13 -0.01 0.02 -0.04 7.19 7.03 3f3hA1 ASN 111 H -1.16 0.15 0.06 -0.55 8.53 7.04 3f3hA1 ASN 111 HA -0.55 0.05 0.19 -0.75 4.76 3.69 3f3hA1 ASN 111 HB2 -0.27 0.24 -0.20 -0.04 2.88 2.61 3f3hA1 ASN 111 HB3 -0.20 -0.05 0.02 -0.04 2.79 2.51 3f3hA1 ASN 111 HD21 -0.00 0.04 0.10 -0.04 7.03 7.13 3f3hA1 ASN 111 HD22 0.05 0.35 -0.37 -0.04 7.74 7.73