============================================================================= 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 3 1.000 -33.471 16.709 30.924 -99.200 -91.000 HIS 15 0.900 -23.995 18.375 30.628 -99.200 -91.000 TYR 20 0.840 -18.734 16.992 19.432 -99.200 -91.000 TYR 23 0.840 -23.505 17.576 12.764 -99.200 -91.000 TRP 28 1.040 -25.992 18.439 18.970 -99.200 -91.000 TRP6 28 1.020 -24.744 16.434 18.656 -99.200 -91.000 PHE 34 1.000 -38.890 14.058 15.135 -99.200 -91.000 PHE 38 1.000 -37.538 17.052 23.784 -99.200 -91.000 TYR 53 0.840 -29.752 0.176 27.680 -99.200 -91.000 TRP 62 1.040 -22.316 -1.277 16.944 -99.200 -91.000 TRP6 62 1.020 -20.560 -2.436 15.843 -99.200 -91.000 TRP 63 1.040 -22.694 3.125 19.917 -99.200 -91.000 TRP6 63 1.020 -20.791 4.094 18.863 -99.200 -91.000 TRP 105 1.040 -28.908 9.256 17.009 -99.200 -91.000 TRP6 105 1.020 -26.869 10.340 17.505 -99.200 -91.000 TRP 108 1.040 -30.206 15.314 13.083 -99.200 -91.000 TRP6 108 1.020 -28.603 15.202 11.315 -99.200 -91.000 TRP 120 1.040 -36.433 21.204 16.415 -99.200 -91.000 TRP6 120 1.020 -38.096 19.764 17.270 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3g3bD1 LYS 1 HA -0.01 -0.06 0.20 -0.75 4.32 3.70 3g3bD1 LYS 1 HB2 -0.05 -0.03 0.05 -0.04 1.87 1.80 3g3bD1 LYS 1 HB3 0.06 0.01 0.06 -0.04 1.79 1.88 3g3bD1 LYS 1 HG2 -0.32 -0.02 -0.56 -0.04 1.46 0.52 3g3bD1 LYS 1 HG3 -0.21 0.00 -0.10 -0.04 1.46 1.12 3g3bD1 LYS 1 HD2 -0.28 -0.04 -0.00 -0.04 1.69 1.33 3g3bD1 LYS 1 HD3 -0.78 0.10 -0.00 -0.04 1.68 0.96 3g3bD1 LYS 1 HE2 -1.00 -0.03 -0.11 -0.04 2.99 1.81 3g3bD1 LYS 1 HE3 -0.39 0.01 -0.03 -0.04 2.99 2.53 3g3bD1 VAL 2 H 0.01 0.12 0.08 -0.55 8.24 7.90 3g3bD1 VAL 2 HA 0.17 0.27 0.84 -0.75 4.13 4.66 3g3bD1 VAL 2 HB 0.05 -0.08 0.14 -0.04 2.12 2.19 3g3bD1 VAL 2 HG13 0.13 0.04 -0.12 -0.04 0.97 0.98 3g3bD1 VAL 2 HG23 0.06 -0.01 -0.05 -0.04 0.95 0.91 3g3bD1 PHE 3 H 0.43 0.64 0.23 -0.55 8.34 9.08 3g3bD1 PHE 3 HA -0.01 0.01 0.57 -0.75 4.62 4.43 3g3bD1 PHE 3 HB2 -0.05 0.08 0.14 -0.04 3.15 3.27 3g3bD1 PHE 3 HB3 -0.18 0.05 -0.05 -0.04 3.06 2.84 3g3bD1 PHE 3 HD2 -0.04 0.03 -0.15 -0.04 7.28 7.08 3g3bD1 PHE 3 HE2 -0.02 0.05 -0.02 -0.04 7.38 7.35 3g3bD1 PHE 3 HZ -0.02 0.06 0.10 -0.04 7.32 7.42 3g3bD1 GLY 4 H 0.03 0.07 0.17 -0.55 8.43 8.15 3g3bD1 GLY 4 HA2 0.10 0.24 0.75 -0.51 4.01 4.59 3g3bD1 GLY 4 HA3 0.03 -0.01 0.37 -0.51 4.01 3.89 3g3bD1 ARG 5 H 0.07 0.21 0.14 -0.55 8.46 8.32 3g3bD1 ARG 5 HA -0.65 0.12 0.32 -0.75 4.34 3.38 3g3bD1 ARG 5 HB2 0.32 0.07 0.12 -0.04 1.90 2.37 3g3bD1 ARG 5 HB3 0.10 -0.06 0.15 -0.04 1.80 1.94 3g3bD1 ARG 5 HG2 0.14 0.09 -0.18 -0.04 1.67 1.68 3g3bD1 ARG 5 HG3 0.36 -0.05 0.01 -0.04 1.67 1.95 3g3bD1 ARG 5 HD2 0.27 0.07 0.01 -0.04 3.22 3.54 3g3bD1 ARG 5 HD3 0.32 -0.03 -0.00 -0.04 3.22 3.47 3g3bD1 CYS 6 H 0.01 0.13 -0.05 -0.55 8.50 8.04 3g3bD1 CYS 6 HA 0.01 0.14 0.39 -0.75 4.58 4.37 3g3bD1 CYS 6 HB2 0.02 -0.03 0.04 -0.04 2.97 2.95 3g3bD1 CYS 6 HB3 0.02 -0.00 -0.02 -0.04 2.97 2.92 3g3bD1 GLU 7 H 0.01 0.04 -0.38 -0.55 8.60 7.73 3g3bD1 GLU 7 HA 0.05 0.08 0.41 -0.75 4.29 4.09 3g3bD1 GLU 7 HB2 0.03 -0.03 0.09 -0.04 2.09 2.13 3g3bD1 GLU 7 HB3 0.13 0.07 0.12 -0.04 1.99 2.27 3g3bD1 GLU 7 HG2 0.15 0.02 -0.02 -0.04 2.34 2.45 3g3bD1 GLU 7 HG3 0.01 0.02 0.05 -0.04 2.34 2.38 3g3bD1 LEU 8 H -0.05 0.59 -0.17 -0.55 8.37 8.20 3g3bD1 LEU 8 HA -0.30 0.04 0.46 -0.75 4.35 3.79 3g3bD1 LEU 8 HB2 -0.42 0.06 0.04 -0.04 1.64 1.28 3g3bD1 LEU 8 HB3 -0.50 0.10 0.11 -0.04 1.64 1.31 3g3bD1 LEU 8 HG -0.31 -0.06 -0.22 -0.04 1.64 1.00 3g3bD1 LEU 8 HD13 -0.82 -0.00 -0.00 -0.04 0.93 0.06 3g3bD1 LEU 8 HD23 -0.25 0.00 -0.06 -0.04 0.89 0.54 3g3bD1 ALA 9 H -0.11 0.66 -0.03 -0.55 8.40 8.37 3g3bD1 ALA 9 HA -0.03 -0.05 0.37 -0.75 4.34 3.88 3g3bD1 ALA 9 HB3 0.02 0.04 0.08 -0.04 1.41 1.51 3g3bD1 ALA 10 H -0.00 0.59 -0.20 -0.55 8.40 8.24 3g3bD1 ALA 10 HA -0.00 0.01 0.43 -0.75 4.34 4.03 3g3bD1 ALA 10 HB3 0.02 0.02 0.11 -0.04 1.41 1.51 3g3bD1 ALA 11 H 0.01 0.49 -0.19 -0.55 8.40 8.17 3g3bD1 ALA 11 HA 0.04 0.03 0.49 -0.75 4.34 4.15 3g3bD1 ALA 11 HB3 0.06 0.01 0.12 -0.04 1.41 1.57 3g3bD1 MET 12 H -0.07 0.63 -0.09 -0.55 8.47 8.39 3g3bD1 MET 12 HA -0.11 0.05 0.35 -0.75 4.52 4.06 3g3bD1 MET 12 HB2 -0.08 0.09 0.07 -0.04 2.15 2.19 3g3bD1 MET 12 HB3 -0.17 -0.08 -0.04 -0.04 2.03 1.70 3g3bD1 MET 12 HG2 -0.21 -0.03 -0.07 -0.04 2.63 2.28 3g3bD1 MET 12 HG3 -0.20 0.25 -0.05 -0.04 2.56 2.52 3g3bD1 MET 12 HE3 -0.13 0.04 -0.18 -0.04 2.10 1.78 3g3bD1 LYS 13 H -0.04 0.44 -0.29 -0.55 8.42 7.98 3g3bD1 LYS 13 HA -0.05 -0.13 0.55 -0.75 4.32 3.93 3g3bD1 LYS 13 HB2 -0.01 0.07 0.14 -0.04 1.87 2.03 3g3bD1 LYS 13 HB3 -0.02 0.17 0.13 -0.04 1.79 2.02 3g3bD1 LYS 13 HG2 -0.02 0.04 -0.09 -0.04 1.46 1.35 3g3bD1 LYS 13 HG3 -0.00 -0.11 0.10 -0.04 1.46 1.40 3g3bD1 LYS 13 HD2 0.02 -0.00 0.01 -0.04 1.69 1.67 3g3bD1 LYS 13 HD3 0.00 0.04 -0.01 -0.04 1.68 1.67 3g3bD1 LYS 13 HE2 0.01 0.04 -0.00 -0.04 2.99 3.00 3g3bD1 LYS 13 HE3 0.02 -0.04 0.02 -0.04 2.99 2.95 3g3bD1 ARG 14 H -0.06 0.44 -0.10 -0.55 8.46 8.19 3g3bD1 ARG 14 HA -0.10 0.07 0.52 -0.75 4.34 4.07 3g3bD1 ARG 14 HB2 -0.15 -0.03 0.16 -0.04 1.90 1.84 3g3bD1 ARG 14 HB3 -0.08 0.04 0.16 -0.04 1.80 1.87 3g3bD1 ARG 14 HG2 -0.10 0.08 0.19 -0.04 1.67 1.80 3g3bD1 ARG 14 HG3 -0.50 0.00 -0.13 -0.04 1.67 1.01 3g3bD1 ARG 14 HD2 -0.07 -0.05 0.02 -0.04 3.22 3.08 3g3bD1 ARG 14 HD3 -0.14 -0.02 0.02 -0.04 3.22 3.03 3g3bD1 HIS 15 H -0.04 0.15 -0.74 -0.55 8.41 7.24 3g3bD1 HIS 15 HA -0.09 0.15 0.74 -0.75 4.63 4.67 3g3bD1 HIS 15 HB2 -0.17 0.04 0.04 -0.04 3.26 3.13 3g3bD1 HIS 15 HB3 -0.17 -0.04 0.13 -0.04 3.20 3.08 3g3bD1 HIS 15 HD2 -0.08 0.04 0.02 -0.04 6.97 6.90 3g3bD1 HIS 15 HE1 -0.02 -0.07 -0.02 -0.04 7.75 7.60 3g3bD1 GLY 16 H -0.08 0.39 -0.38 -0.55 8.43 7.81 3g3bD1 GLY 16 HA2 -0.05 0.04 0.29 -0.51 4.01 3.78 3g3bD1 GLY 16 HA3 -0.06 0.05 0.18 -0.51 4.01 3.67 3g3bD1 LEU 17 H -0.21 0.46 0.03 -0.55 8.37 8.10 3g3bD1 LEU 17 HA -0.45 0.21 0.67 -0.75 4.35 4.02 3g3bD1 LEU 17 HB2 -0.53 0.03 -0.02 -0.04 1.64 1.08 3g3bD1 LEU 17 HB3 -1.66 -0.07 -0.02 -0.04 1.64 -0.15 3g3bD1 LEU 17 HG -0.61 0.11 -0.12 -0.04 1.64 0.98 3g3bD1 LEU 17 HD13 -0.67 -0.04 -0.05 -0.04 0.93 0.13 3g3bD1 LEU 17 HD23 -1.72 0.02 -0.05 -0.04 0.89 -0.91 3g3bD1 ASP 18 H -0.06 0.10 -0.07 -0.55 8.40 7.83 3g3bD1 ASP 18 HA 0.17 -0.09 0.62 -0.75 4.63 4.58 3g3bD1 ASP 18 HB2 0.04 -0.02 0.14 -0.04 2.71 2.83 3g3bD1 ASP 18 HB3 0.04 0.10 0.13 -0.04 2.70 2.93 3g3bD1 ASN 19 H 0.28 0.50 0.27 -0.55 8.53 9.04 3g3bD1 ASN 19 HA 0.16 -0.07 -0.15 -0.75 4.76 3.95 3g3bD1 ASN 19 HB2 0.08 -0.12 -0.36 -0.04 2.88 2.45 3g3bD1 ASN 19 HB3 0.07 0.25 0.15 -0.04 2.79 3.22 3g3bD1 ASN 19 HD21 0.02 -0.01 -0.00 -0.04 7.03 7.00 3g3bD1 ASN 19 HD22 0.03 0.07 -0.02 -0.04 7.74 7.78 3g3bD1 TYR 20 H 0.31 0.37 -0.58 -0.55 8.29 7.84 3g3bD1 TYR 20 HA 0.07 0.02 0.34 -0.75 4.56 4.24 3g3bD1 TYR 20 HB2 -0.12 0.18 0.14 -0.04 3.06 3.22 3g3bD1 TYR 20 HB3 0.08 0.01 0.14 -0.04 2.98 3.18 3g3bD1 TYR 20 HD2 0.19 -0.02 -0.07 -0.04 7.15 7.22 3g3bD1 TYR 20 HE2 0.08 0.11 0.04 -0.04 6.85 7.03 3g3bD1 ARG 21 H -0.44 0.13 0.22 -0.55 8.46 7.81 3g3bD1 ARG 21 HA -0.17 0.01 0.35 -0.75 4.34 3.77 3g3bD1 ARG 21 HB2 0.08 0.07 -0.01 -0.04 1.90 2.00 3g3bD1 ARG 21 HB3 -0.06 -0.01 0.20 -0.04 1.80 1.89 3g3bD1 ARG 21 HG2 -0.35 -0.04 0.09 -0.04 1.67 1.34 3g3bD1 ARG 21 HG3 -1.27 -0.02 -0.02 -0.04 1.67 0.31 3g3bD1 ARG 21 HD2 0.01 0.40 -0.03 -0.04 3.22 3.56 3g3bD1 ARG 21 HD3 0.02 -0.02 -0.07 -0.04 3.22 3.11 3g3bD1 GLY 22 H 0.02 0.81 -0.43 -0.55 8.43 8.28 3g3bD1 GLY 22 HA2 -0.03 -0.04 0.22 -0.51 4.01 3.65 3g3bD1 GLY 22 HA3 -0.16 0.13 0.59 -0.51 4.01 4.06 3g3bD1 TYR 23 H 0.30 0.67 -0.47 -0.55 8.29 8.23 3g3bD1 TYR 23 HA 0.08 0.04 0.69 -0.75 4.56 4.61 3g3bD1 TYR 23 HB2 0.36 0.20 0.09 -0.04 3.06 3.66 3g3bD1 TYR 23 HB3 -0.29 -0.08 -0.03 -0.04 2.98 2.54 3g3bD1 TYR 23 HD2 0.06 0.07 -0.05 -0.04 7.15 7.18 3g3bD1 TYR 23 HE2 0.05 0.04 -0.01 -0.04 6.85 6.89 3g3bD1 SER 24 H 0.19 0.18 0.16 -0.55 8.46 8.45 3g3bD1 SER 24 HA 0.21 0.02 0.52 -0.75 4.49 4.49 3g3bD1 SER 24 HB2 0.14 -0.09 0.05 -0.04 3.95 4.01 3g3bD1 SER 24 HB3 0.12 0.14 0.08 -0.04 3.93 4.23 3g3bD1 LEU 25 H 0.19 0.17 0.16 -0.55 8.37 8.35 3g3bD1 LEU 25 HA 0.42 0.15 0.10 -0.75 4.35 4.26 3g3bD1 LEU 25 HB2 0.13 0.01 0.16 -0.04 1.64 1.89 3g3bD1 LEU 25 HB3 0.14 -0.01 0.13 -0.04 1.64 1.85 3g3bD1 LEU 25 HG 0.10 -0.02 -0.10 -0.04 1.64 1.57 3g3bD1 LEU 25 HD13 0.03 0.02 -0.09 -0.04 0.93 0.85 3g3bD1 LEU 25 HD23 0.05 0.05 -0.01 -0.04 0.89 0.94 3g3bD1 GLY 26 H 0.18 0.06 -0.27 -0.55 8.43 7.86 3g3bD1 GLY 26 HA2 0.20 0.02 0.20 -0.51 4.01 3.91 3g3bD1 GLY 26 HA3 0.23 0.24 0.16 -0.51 4.01 4.12 3g3bD1 ASN 27 H 0.12 0.37 -0.33 -0.55 8.53 8.15 3g3bD1 ASN 27 HA 0.16 0.03 0.37 -0.75 4.76 4.57 3g3bD1 ASN 27 HB2 -0.23 0.27 -0.00 -0.04 2.88 2.88 3g3bD1 ASN 27 HB3 -0.47 0.02 -0.10 -0.04 2.79 2.20 3g3bD1 ASN 27 HD21 0.25 0.01 0.06 -0.04 7.03 7.30 3g3bD1 ASN 27 HD22 0.19 0.09 0.08 -0.04 7.74 8.05 3g3bD1 TRP 28 H 0.05 0.46 -0.22 -0.55 7.97 7.71 3g3bD1 TRP 28 HA -0.36 0.09 0.40 -0.75 4.62 3.99 3g3bD1 TRP 28 HB2 -0.14 0.02 0.01 -0.04 3.23 3.08 3g3bD1 TRP 28 HB3 -0.25 -0.01 -0.05 -0.04 3.23 2.87 3g3bD1 TRP 28 HD1 -0.02 -0.11 -0.25 -0.04 7.22 6.80 3g3bD1 TRP 28 HE1 0.11 0.29 -0.03 -0.04 10.20 10.52 3g3bD1 TRP 28 HE3 -0.46 -0.06 -0.06 -0.04 7.59 6.97 3g3bD1 TRP 28 HZ2 0.25 0.14 -0.04 -0.04 7.44 7.76 3g3bD1 TRP 28 HZ3 -0.20 0.02 -0.12 -0.04 7.13 6.79 3g3bD1 TRP 28 HH2 0.02 0.10 -0.13 -0.04 7.19 7.14 3g3bD1 VAL 29 H 0.09 0.35 -0.04 -0.55 8.24 8.09 3g3bD1 VAL 29 HA -0.02 0.03 0.49 -0.75 4.13 3.88 3g3bD1 VAL 29 HB 0.07 0.03 0.04 -0.04 2.12 2.22 3g3bD1 VAL 29 HG13 0.12 0.03 -0.10 -0.04 0.97 0.98 3g3bD1 VAL 29 HG23 0.03 0.02 -0.09 -0.04 0.95 0.87 3g3bD1 CYS 30 H -0.39 0.71 -0.09 -0.55 8.50 8.18 3g3bD1 CYS 30 HA -1.71 0.01 0.35 -0.75 4.58 2.48 3g3bD1 CYS 30 HB2 -1.23 0.03 0.11 -0.04 2.97 1.84 3g3bD1 CYS 30 HB3 -0.26 0.09 0.05 -0.04 2.97 2.81 3g3bD1 ALA 31 H -0.19 0.39 -0.37 -0.55 8.40 7.67 3g3bD1 ALA 31 HA -0.00 -0.03 0.51 -0.75 4.34 4.07 3g3bD1 ALA 31 HB3 -0.56 0.04 0.13 -0.04 1.41 0.98 3g3bD1 ALA 32 H -0.17 0.52 -0.09 -0.55 8.40 8.10 3g3bD1 ALA 32 HA -0.14 0.23 0.43 -0.75 4.34 4.10 3g3bD1 ALA 32 HB3 0.03 -0.00 0.05 -0.04 1.41 1.44 3g3bD1 LYS 33 H -0.26 0.43 -0.37 -0.55 8.42 7.67 3g3bD1 LYS 33 HA -0.90 -0.07 0.44 -0.75 4.32 3.04 3g3bD1 LYS 33 HB2 -0.62 0.01 0.06 -0.04 1.87 1.27 3g3bD1 LYS 33 HB3 -0.88 0.24 0.14 -0.04 1.79 1.25 3g3bD1 LYS 33 HG2 -0.48 -0.01 -0.04 -0.04 1.46 0.89 3g3bD1 LYS 33 HG3 -0.98 0.02 -0.22 -0.04 1.46 0.24 3g3bD1 LYS 33 HD2 -0.95 -0.06 0.03 -0.04 1.69 0.66 3g3bD1 LYS 33 HD3 -0.63 -0.02 -0.03 -0.04 1.68 0.96 3g3bD1 LYS 33 HE2 -0.08 0.01 -0.03 -0.04 2.99 2.84 3g3bD1 LYS 33 HE3 -0.28 0.01 -0.02 -0.04 2.99 2.66 3g3bD1 PHE 34 H -0.18 0.40 -0.18 -0.55 8.34 7.83 3g3bD1 PHE 34 HA -0.09 0.15 0.43 -0.75 4.62 4.36 3g3bD1 PHE 34 HB2 -0.07 0.02 -0.01 -0.04 3.15 3.05 3g3bD1 PHE 34 HB3 -0.03 -0.04 0.04 -0.04 3.06 2.99 3g3bD1 PHE 34 HD2 -0.09 0.08 -0.04 -0.04 7.28 7.19 3g3bD1 PHE 34 HE2 0.04 -0.01 -0.08 -0.04 7.38 7.30 3g3bD1 PHE 34 HZ 0.20 0.00 -0.04 -0.04 7.32 7.44 3g3bD1 GLU 35 H -0.05 0.21 -0.37 -0.55 8.60 7.85 3g3bD1 GLU 35 HA 0.08 0.05 0.63 -0.75 4.29 4.31 3g3bD1 GLU 35 HB2 -0.05 0.19 0.17 -0.04 2.09 2.37 3g3bD1 GLU 35 HB3 0.07 -0.06 -0.22 -0.04 1.99 1.74 3g3bD1 GLU 35 HG2 -0.06 0.20 0.03 -0.04 2.34 2.48 3g3bD1 GLU 35 HG3 -0.12 0.01 -0.06 -0.04 2.34 2.13 3g3bD1 SER 36 H -0.07 0.28 0.01 -0.55 8.46 8.14 3g3bD1 SER 36 HA 0.00 0.17 0.77 -0.75 4.49 4.68 3g3bD1 SER 36 HB2 0.03 0.05 0.04 -0.04 3.95 4.03 3g3bD1 SER 36 HB3 0.03 0.13 -0.28 -0.04 3.93 3.77 3g3bD1 ASN 37 H -0.18 0.34 0.13 -0.55 8.53 8.27 3g3bD1 ASN 37 HA -0.49 0.07 0.47 -0.75 4.76 4.06 3g3bD1 ASN 37 HB2 -0.11 0.02 -0.10 -0.04 2.88 2.64 3g3bD1 ASN 37 HB3 -0.07 0.06 0.17 -0.04 2.79 2.91 3g3bD1 ASN 37 HD21 -0.06 -0.04 0.03 -0.04 7.03 6.92 3g3bD1 ASN 37 HD22 -0.04 0.01 0.03 -0.04 7.74 7.69 3g3bD1 PHE 38 H -0.04 0.26 -0.23 -0.55 8.34 7.78 3g3bD1 PHE 38 HA -0.02 -0.03 0.17 -0.75 4.62 3.99 3g3bD1 PHE 38 HB2 0.06 0.30 0.23 -0.04 3.15 3.71 3g3bD1 PHE 38 HB3 0.13 -0.13 0.19 -0.04 3.06 3.21 3g3bD1 PHE 38 HD2 -0.01 0.06 -0.13 -0.04 7.28 7.16 3g3bD1 PHE 38 HE2 -0.02 0.05 -0.03 -0.04 7.38 7.35 3g3bD1 PHE 38 HZ 0.13 -0.00 -0.07 -0.04 7.32 7.34 3g3bD1 ASN 39 H 0.09 0.36 -0.44 -0.55 8.53 7.99 3g3bD1 ASN 39 HA 0.15 0.23 0.78 -0.75 4.76 5.16 3g3bD1 ASN 39 HB2 0.07 0.05 -0.02 -0.04 2.88 2.94 3g3bD1 ASN 39 HB3 0.05 0.15 0.15 -0.04 2.79 3.10 3g3bD1 ASN 39 HD21 0.04 0.01 -0.17 -0.04 7.03 6.87 3g3bD1 ASN 39 HD22 0.04 0.06 -0.06 -0.04 7.74 7.74 3g3bD1 THR 40 H 0.17 0.84 0.30 -0.55 8.28 9.04 3g3bD1 THR 40 HA 0.08 -0.19 0.40 -0.75 4.39 3.93 3g3bD1 THR 40 HB 0.10 0.05 -0.12 -0.04 4.32 4.30 3g3bD1 THR 40 HG23 0.30 0.01 0.04 -0.04 1.22 1.53 3g3bD1 GLN 41 H 0.08 0.06 -0.36 -0.55 8.47 7.70 3g3bD1 GLN 41 HA 0.08 0.17 0.71 -0.75 4.36 4.57 3g3bD1 GLN 41 HB2 0.05 -0.04 -0.04 -0.04 2.15 2.09 3g3bD1 GLN 41 HB3 0.06 -0.06 0.10 -0.04 2.02 2.08 3g3bD1 GLN 41 HG2 0.06 0.05 -0.01 -0.04 2.40 2.45 3g3bD1 GLN 41 HG3 0.06 0.14 -0.08 -0.04 2.39 2.48 3g3bD1 GLN 41 HE21 0.03 -0.09 -0.01 -0.04 6.97 6.85 3g3bD1 GLN 41 HE22 0.03 0.07 -0.02 -0.04 7.69 7.74 3g3bD1 ALA 42 H 0.06 0.30 -0.40 -0.55 8.40 7.82 3g3bD1 ALA 42 HA 0.03 0.03 0.56 -0.75 4.34 4.20 3g3bD1 ALA 42 HB3 0.03 0.04 0.01 -0.04 1.41 1.45 3g3bD1 THR 43 H -0.00 0.30 0.22 -0.55 8.28 8.25 3g3bD1 THR 43 HA -0.15 0.36 0.83 -0.75 4.39 4.68 3g3bD1 THR 43 HB -0.01 0.04 -0.02 -0.04 4.32 4.29 3g3bD1 THR 43 HG23 -0.08 -0.04 -0.24 -0.04 1.22 0.82 3g3bD1 ASN 44 H -0.19 0.41 0.18 -0.55 8.53 8.39 3g3bD1 ASN 44 HA -0.04 0.12 0.75 -0.75 4.76 4.83 3g3bD1 ASN 44 HB2 -0.01 0.10 -0.16 -0.04 2.88 2.76 3g3bD1 ASN 44 HB3 -0.03 -0.11 0.05 -0.04 2.79 2.66 3g3bD1 ASN 44 HD21 0.01 0.01 -0.10 -0.04 7.03 6.90 3g3bD1 ASN 44 HD22 0.00 -0.15 -0.29 -0.04 7.74 7.27 3g3bD1 ARG 45 H -0.04 0.17 0.12 -0.55 8.46 8.16 3g3bD1 ARG 45 HA -0.05 0.08 0.73 -0.75 4.34 4.34 3g3bD1 ARG 45 HB2 -0.01 -0.02 0.11 -0.04 1.90 1.93 3g3bD1 ARG 45 HB3 -0.01 0.10 -0.01 -0.04 1.80 1.84 3g3bD1 ARG 45 HG2 -0.03 -0.06 -0.00 -0.04 1.67 1.53 3g3bD1 ARG 45 HG3 -0.01 0.02 0.01 -0.04 1.67 1.64 3g3bD1 ARG 45 HD2 -0.01 0.07 -0.03 -0.04 3.22 3.21 3g3bD1 ARG 45 HD3 -0.03 -0.03 -0.05 -0.04 3.22 3.06 3g3bD1 ASN 46 H -0.01 0.74 0.36 -0.55 8.53 9.08 3g3bD1 ASN 46 HA 0.01 0.17 0.77 -0.75 4.76 4.95 3g3bD1 ASN 46 HB2 0.01 -0.06 0.02 -0.04 2.88 2.82 3g3bD1 ASN 46 HB3 0.02 -0.10 0.10 -0.04 2.79 2.77 3g3bD1 ASN 46 HD21 0.04 0.01 -0.27 -0.04 7.03 6.77 3g3bD1 ASN 46 HD22 0.04 -0.16 -0.45 -0.04 7.74 7.12 3g3bD1 THR 47 H 0.01 0.16 0.17 -0.55 8.28 8.08 3g3bD1 THR 47 HA 0.00 0.17 0.47 -0.75 4.39 4.28 3g3bD1 THR 47 HB 0.00 0.04 0.10 -0.04 4.32 4.42 3g3bD1 THR 47 HG23 0.01 0.02 0.04 -0.04 1.22 1.24 3g3bD1 ASP 48 H 0.01 0.01 -0.14 -0.55 8.40 7.73 3g3bD1 ASP 48 HA -0.01 0.18 0.50 -0.75 4.63 4.55 3g3bD1 ASP 48 HB2 -0.03 0.08 0.14 -0.04 2.71 2.87 3g3bD1 ASP 48 HB3 0.00 -0.00 0.09 -0.04 2.70 2.75 3g3bD1 GLY 49 H -0.01 0.30 -0.60 -0.55 8.43 7.58 3g3bD1 GLY 49 HA2 -0.01 0.06 0.30 -0.51 4.01 3.85 3g3bD1 GLY 49 HA3 -0.02 0.17 0.75 -0.51 4.01 4.40 3g3bD1 SER 50 H -0.01 -0.07 -0.29 -0.55 8.46 7.54 3g3bD1 SER 50 HA 0.02 0.18 0.60 -0.75 4.49 4.53 3g3bD1 SER 50 HB2 0.02 -0.18 0.03 -0.04 3.95 3.79 3g3bD1 SER 50 HB3 -0.04 0.12 -0.05 -0.04 3.93 3.91 3g3bD1 THR 51 H 0.10 0.11 0.21 -0.55 8.28 8.14 3g3bD1 THR 51 HA -0.09 0.25 0.97 -0.75 4.39 4.78 3g3bD1 THR 51 HB -0.07 -0.08 0.01 -0.04 4.32 4.13 3g3bD1 THR 51 HG23 -0.67 0.03 -0.22 -0.04 1.22 0.32 3g3bD1 ASP 52 H -0.13 0.66 0.25 -0.55 8.40 8.63 3g3bD1 ASP 52 HA 0.08 0.10 0.37 -0.75 4.63 4.42 3g3bD1 ASP 52 HB2 -0.03 -0.02 0.01 -0.04 2.71 2.62 3g3bD1 ASP 52 HB3 0.05 0.01 -0.29 -0.04 2.70 2.43 3g3bD1 TYR 53 H 0.20 0.23 -0.04 -0.55 8.29 8.13 3g3bD1 TYR 53 HA 0.06 0.31 0.93 -0.75 4.56 5.11 3g3bD1 TYR 53 HB2 0.07 -0.02 0.01 -0.04 3.06 3.08 3g3bD1 TYR 53 HB3 0.05 0.08 -0.16 -0.04 2.98 2.91 3g3bD1 TYR 53 HD2 0.06 0.16 -0.14 -0.04 7.15 7.19 3g3bD1 TYR 53 HE2 0.04 -0.03 -0.09 -0.04 6.85 6.73 3g3bD1 GLY 54 H 0.13 0.66 0.15 -0.55 8.43 8.83 3g3bD1 GLY 54 HA2 0.09 0.49 0.42 -0.51 4.01 4.51 3g3bD1 GLY 54 HA3 0.09 0.08 0.45 -0.51 4.01 4.12 3g3bD1 ILE 55 H 0.03 0.21 0.15 -0.55 8.25 8.09 3g3bD1 ILE 55 HA 0.03 0.14 0.22 -0.75 4.18 3.81 3g3bD1 ILE 55 HB -0.05 -0.05 -0.03 -0.04 1.89 1.72 3g3bD1 ILE 55 HG12 -0.07 0.07 0.04 -0.04 1.49 1.49 3g3bD1 ILE 55 HG13 -0.06 -0.05 0.01 -0.04 1.21 1.07 3g3bD1 ILE 55 HG23 -0.01 -0.02 -0.26 -0.04 0.93 0.60 3g3bD1 ILE 55 HD13 -0.20 -0.01 -0.10 -0.04 0.88 0.54 3g3bD1 LEU 56 H 0.04 0.10 -0.43 -0.55 8.37 7.54 3g3bD1 LEU 56 HA -0.08 0.19 0.73 -0.75 4.35 4.43 3g3bD1 LEU 56 HB2 0.06 -0.00 -0.07 -0.04 1.64 1.59 3g3bD1 LEU 56 HB3 0.10 0.02 0.02 -0.04 1.64 1.73 3g3bD1 LEU 56 HG -0.17 -0.10 -0.42 -0.04 1.64 0.92 3g3bD1 LEU 56 HD13 -0.16 0.01 -0.11 -0.04 0.93 0.63 3g3bD1 LEU 56 HD23 -0.74 0.03 -0.16 -0.04 0.89 -0.02 3g3bD1 GLN 57 H 0.10 0.40 -0.47 -0.55 8.47 7.96 3g3bD1 GLN 57 HA 0.12 0.02 -0.10 -0.75 4.36 3.65 3g3bD1 GLN 57 HB2 0.19 0.04 -0.29 -0.04 2.15 2.05 3g3bD1 GLN 57 HB3 0.12 -0.10 -0.01 -0.04 2.02 1.99 3g3bD1 GLN 57 HG2 0.07 0.06 -0.41 -0.04 2.40 2.08 3g3bD1 GLN 57 HG3 0.08 0.14 -0.15 -0.04 2.39 2.42 3g3bD1 GLN 57 HE21 0.02 0.06 -0.76 -0.04 6.97 6.25 3g3bD1 GLN 57 HE22 0.06 0.54 -0.30 -0.04 7.69 7.95 3g3bD1 ILE 58 H 0.18 0.61 0.06 -0.55 8.25 8.56 3g3bD1 ILE 58 HA 0.13 0.11 0.47 -0.75 4.18 4.14 3g3bD1 ILE 58 HB 0.17 0.03 0.08 -0.04 1.89 2.13 3g3bD1 ILE 58 HG12 0.12 -0.02 -0.06 -0.04 1.49 1.48 3g3bD1 ILE 58 HG13 0.03 0.01 -0.11 -0.04 1.21 1.10 3g3bD1 ILE 58 HG23 0.10 0.01 -0.20 -0.04 0.93 0.80 3g3bD1 ILE 58 HD13 0.22 0.04 -0.29 -0.04 0.88 0.81 3g3bD1 ASN 59 H 0.38 0.15 0.24 -0.55 8.53 8.76 3g3bD1 ASN 59 HA 0.24 0.27 0.38 -0.75 4.76 4.90 3g3bD1 ASN 59 HB2 0.26 0.15 0.10 -0.04 2.88 3.35 3g3bD1 ASN 59 HB3 0.56 0.01 0.22 -0.04 2.79 3.54 3g3bD1 ASN 59 HD21 0.11 -0.01 -0.04 -0.04 7.03 7.05 3g3bD1 ASN 59 HD22 0.14 0.10 -0.09 -0.04 7.74 7.86 3g3bD1 SER 60 H 0.22 0.37 0.29 -0.55 8.46 8.79 3g3bD1 SER 60 HA 0.16 0.14 0.71 -0.75 4.49 4.75 3g3bD1 SER 60 HB2 0.10 -0.08 0.19 -0.04 3.95 4.12 3g3bD1 SER 60 HB3 0.40 0.08 0.12 -0.04 3.93 4.49 3g3bD1 ARG 61 H 0.02 -0.03 -0.21 -0.55 8.46 7.68 3g3bD1 ARG 61 HA -0.28 0.21 0.78 -0.75 4.34 4.30 3g3bD1 ARG 61 HB2 -0.25 0.01 0.04 -0.04 1.90 1.66 3g3bD1 ARG 61 HB3 -0.22 -0.11 0.11 -0.04 1.80 1.54 3g3bD1 ARG 61 HG2 -0.91 -0.02 -0.04 -0.04 1.67 0.65 3g3bD1 ARG 61 HG3 -1.80 0.05 -0.32 -0.04 1.67 -0.44 3g3bD1 ARG 61 HD2 -0.62 0.10 -0.04 -0.04 3.22 2.62 3g3bD1 ARG 61 HD3 -0.35 -0.03 -0.03 -0.04 3.22 2.78 3g3bD1 TRP 62 H -0.15 -0.02 -0.02 -0.55 7.97 7.24 3g3bD1 TRP 62 HA -0.46 0.17 0.70 -0.75 4.62 4.27 3g3bD1 TRP 62 HB2 -2.09 -0.01 0.09 -0.04 3.23 1.18 3g3bD1 TRP 62 HB3 -1.58 0.05 0.04 -0.04 3.23 1.69 3g3bD1 TRP 62 HD1 -0.06 -0.06 0.05 -0.04 7.22 7.10 3g3bD1 TRP 62 HE1 -0.05 -0.00 -0.00 -0.04 10.20 10.10 3g3bD1 TRP 62 HE3 -0.39 -0.00 0.03 -0.04 7.59 7.19 3g3bD1 TRP 62 HZ2 -0.07 -0.01 -0.01 -0.04 7.44 7.32 3g3bD1 TRP 62 HZ3 -0.14 0.01 0.01 -0.04 7.13 6.96 3g3bD1 TRP 62 HH2 -0.08 0.00 -0.00 -0.04 7.19 7.07 3g3bD1 TRP 63 H 0.08 0.23 0.08 -0.55 7.97 7.81 3g3bD1 TRP 63 HA 0.11 0.07 0.26 -0.75 4.62 4.30 3g3bD1 TRP 63 HB2 0.10 0.12 0.00 -0.04 3.23 3.42 3g3bD1 TRP 63 HB3 0.08 0.01 -0.07 -0.04 3.23 3.21 3g3bD1 TRP 63 HD1 0.16 -0.05 0.17 -0.04 7.22 7.46 3g3bD1 TRP 63 HE1 0.01 0.02 0.05 -0.04 10.20 10.24 3g3bD1 TRP 63 HE3 0.06 -0.05 -0.15 -0.04 7.59 7.41 3g3bD1 TRP 63 HZ2 -0.28 0.01 0.01 -0.04 7.44 7.14 3g3bD1 TRP 63 HZ3 0.00 0.10 -0.19 -0.04 7.13 7.00 3g3bD1 TRP 63 HH2 -0.13 0.10 0.00 -0.04 7.19 7.12 3g3bD1 CYS 64 H 0.20 0.27 0.20 -0.55 8.50 8.62 3g3bD1 CYS 64 HA 0.08 0.13 0.88 -0.75 4.58 4.92 3g3bD1 CYS 64 HB2 0.00 0.09 -0.21 -0.04 2.97 2.80 3g3bD1 CYS 64 HB3 0.12 0.03 -0.31 -0.04 2.97 2.76 3g3bD1 ASN 65 H -0.01 0.56 0.27 -0.55 8.53 8.80 3g3bD1 ASN 65 HA -0.02 0.21 0.90 -0.75 4.76 5.09 3g3bD1 ASN 65 HB2 -0.02 0.11 -0.09 -0.04 2.88 2.84 3g3bD1 ASN 65 HB3 -0.02 0.03 0.11 -0.04 2.79 2.87 3g3bD1 ASN 65 HD21 -0.02 0.03 -0.06 -0.04 7.03 6.94 3g3bD1 ASN 65 HD22 -0.02 0.03 -0.07 -0.04 7.74 7.64 3g3bD1 ASP 66 H -0.01 0.24 0.22 -0.55 8.40 8.29 3g3bD1 ASP 66 HA -0.09 0.13 1.04 -0.75 4.63 4.95 3g3bD1 ASP 66 HB2 0.02 0.08 0.15 -0.04 2.71 2.92 3g3bD1 ASP 66 HB3 -0.18 0.01 -0.01 -0.04 2.70 2.47 3g3bD1 GLY 67 H -0.02 0.08 -0.01 -0.55 8.43 7.94 3g3bD1 GLY 67 HA2 -0.01 0.05 0.30 -0.51 4.01 3.83 3g3bD1 GLY 67 HA3 -0.01 0.13 0.41 -0.51 4.01 4.03 3g3bD1 ARG 68 H 0.01 -0.07 -0.49 -0.55 8.46 7.36 3g3bD1 ARG 68 HA 0.00 0.21 0.76 -0.75 4.34 4.56 3g3bD1 ARG 68 HB2 0.02 0.03 0.19 -0.04 1.90 2.10 3g3bD1 ARG 68 HB3 0.02 0.06 -0.05 -0.04 1.80 1.80 3g3bD1 ARG 68 HG2 0.05 0.19 -0.14 -0.04 1.67 1.73 3g3bD1 ARG 68 HG3 0.07 -0.06 -0.13 -0.04 1.67 1.51 3g3bD1 ARG 68 HD2 0.05 0.01 -0.02 -0.04 3.22 3.22 3g3bD1 ARG 68 HD3 0.11 -0.04 -0.04 -0.04 3.22 3.21 3g3bD1 THR 69 H -0.01 -0.01 -0.12 -0.55 8.28 7.60 3g3bD1 THR 69 HA -0.02 0.38 0.91 -0.75 4.39 4.91 3g3bD1 THR 69 HB -0.03 -0.01 0.19 -0.04 4.32 4.42 3g3bD1 THR 69 HG23 -0.07 0.03 -0.28 -0.04 1.22 0.86 3g3bD1 PRO 70 HA -0.05 -0.06 0.47 -0.51 4.44 4.29 3g3bD1 PRO 70 HB2 -0.06 0.05 0.09 -0.04 2.28 2.33 3g3bD1 PRO 70 HB3 -0.04 0.02 0.05 -0.04 2.02 2.01 3g3bD1 PRO 70 HG2 -0.03 0.07 0.06 -0.04 2.03 2.09 3g3bD1 PRO 70 HG3 -0.03 0.02 0.04 -0.04 2.03 2.01 3g3bD1 PRO 70 HD2 -0.03 0.23 0.13 -0.04 3.68 3.96 3g3bD1 PRO 70 HD3 -0.02 0.09 -0.28 -0.04 3.65 3.40 3g3bD1 GLY 71 H -0.07 0.07 0.20 -0.55 8.43 8.10 3g3bD1 GLY 71 HA2 -0.09 -0.01 0.33 -0.51 4.01 3.73 3g3bD1 GLY 71 HA3 -0.12 0.05 0.36 -0.51 4.01 3.79 3g3bD1 SER 72 H -0.10 0.21 -0.07 -0.55 8.46 7.95 3g3bD1 SER 72 HA -0.25 0.15 0.58 -0.75 4.49 4.22 3g3bD1 SER 72 HB2 -0.10 0.26 0.04 -0.04 3.95 4.11 3g3bD1 SER 72 HB3 -0.11 0.02 0.27 -0.04 3.93 4.07 3g3bD1 ARG 73 H -0.27 0.54 0.37 -0.55 8.46 8.54 3g3bD1 ARG 73 HA -0.08 0.03 0.61 -0.75 4.34 4.14 3g3bD1 ARG 73 HB2 -0.12 0.19 0.17 -0.04 1.90 2.10 3g3bD1 ARG 73 HB3 -0.06 -0.06 0.14 -0.04 1.80 1.78 3g3bD1 ARG 73 HG2 -0.41 0.15 0.22 -0.04 1.67 1.58 3g3bD1 ARG 73 HG3 -0.01 -0.07 0.10 -0.04 1.67 1.65 3g3bD1 ARG 73 HD2 -0.08 -0.07 0.03 -0.04 3.22 3.06 3g3bD1 ARG 73 HD3 -0.17 0.09 -0.15 -0.04 3.22 2.95 3g3bD1 ASN 74 H -0.02 0.20 -0.21 -0.55 8.53 7.95 3g3bD1 ASN 74 HA 0.02 0.12 0.25 -0.75 4.76 4.41 3g3bD1 ASN 74 HB2 -0.01 0.05 -0.30 -0.04 2.88 2.58 3g3bD1 ASN 74 HB3 -0.00 0.03 0.04 -0.04 2.79 2.82 3g3bD1 ASN 74 HD21 0.00 -0.01 -0.14 -0.04 7.03 6.84 3g3bD1 ASN 74 HD22 -0.00 0.05 -0.06 -0.04 7.74 7.69 3g3bD1 LEU 75 H 0.00 0.63 -0.12 -0.55 8.37 8.33 3g3bD1 LEU 75 HA 0.05 0.01 0.34 -0.75 4.35 3.99 3g3bD1 LEU 75 HB2 0.13 -0.00 0.04 -0.04 1.64 1.76 3g3bD1 LEU 75 HB3 0.15 0.01 0.05 -0.04 1.64 1.81 3g3bD1 LEU 75 HG -0.09 0.12 0.12 -0.04 1.64 1.74 3g3bD1 LEU 75 HD13 -0.32 -0.02 0.01 -0.04 0.93 0.56 3g3bD1 LEU 75 HD23 0.01 -0.02 0.03 -0.04 0.89 0.87 3g3bD1 CYS 76 H 0.20 0.47 -0.29 -0.55 8.50 8.33 3g3bD1 CYS 76 HA 0.13 0.18 0.59 -0.75 4.58 4.72 3g3bD1 CYS 76 HB2 0.15 0.05 -0.02 -0.04 2.97 3.11 3g3bD1 CYS 76 HB3 0.09 -0.03 0.02 -0.04 2.97 3.01 3g3bD1 ASN 77 H 0.07 0.68 -0.29 -0.55 8.53 8.43 3g3bD1 ASN 77 HA 0.03 -0.06 0.33 -0.75 4.76 4.31 3g3bD1 ASN 77 HB2 0.03 0.05 0.02 -0.04 2.88 2.94 3g3bD1 ASN 77 HB3 0.02 -0.08 0.12 -0.04 2.79 2.80 3g3bD1 ASN 77 HD21 0.04 -0.03 -0.05 -0.04 7.03 6.95 3g3bD1 ASN 77 HD22 0.04 0.01 -0.21 -0.04 7.74 7.54 3g3bD1 ILE 78 H 0.03 0.13 -0.09 -0.55 8.25 7.77 3g3bD1 ILE 78 HA 0.00 0.17 0.57 -0.75 4.18 4.17 3g3bD1 ILE 78 HB -0.01 0.07 -0.13 -0.04 1.89 1.78 3g3bD1 ILE 78 HG12 0.02 -0.00 -0.15 -0.04 1.49 1.32 3g3bD1 ILE 78 HG13 0.04 0.28 -0.47 -0.04 1.21 1.02 3g3bD1 ILE 78 HG23 -0.00 0.01 0.05 -0.04 0.93 0.95 3g3bD1 ILE 78 HD13 0.07 -0.04 -0.14 -0.04 0.88 0.72 3g3bD1 PRO 79 HA -0.06 0.31 0.75 -0.51 4.44 4.93 3g3bD1 PRO 79 HB2 -0.05 -0.16 -0.00 -0.04 2.28 2.02 3g3bD1 PRO 79 HB3 -0.04 0.09 0.12 -0.04 2.02 2.14 3g3bD1 PRO 79 HG2 -0.02 0.06 0.07 -0.04 2.03 2.09 3g3bD1 PRO 79 HG3 -0.02 0.09 0.06 -0.04 2.03 2.12 3g3bD1 PRO 79 HD2 -0.02 0.09 0.21 -0.04 3.68 3.92 3g3bD1 PRO 79 HD3 -0.01 0.23 0.14 -0.04 3.65 3.96 3g3bD1 CYS 80 H -0.18 0.54 0.21 -0.55 8.50 8.52 3g3bD1 CYS 80 HA -0.22 0.11 0.27 -0.75 4.58 3.99 3g3bD1 CYS 80 HB2 -0.75 -0.00 -0.01 -0.04 2.97 2.17 3g3bD1 CYS 80 HB3 -1.82 0.07 -0.08 -0.04 2.97 1.11 3g3bD1 SER 81 H -0.16 0.10 -0.21 -0.55 8.46 7.64 3g3bD1 SER 81 HA -0.06 0.13 0.29 -0.75 4.49 4.10 3g3bD1 SER 81 HB2 -0.02 0.06 0.03 -0.04 3.95 3.98 3g3bD1 SER 81 HB3 -0.05 0.02 0.05 -0.04 3.93 3.91 3g3bD1 ALA 82 H -0.06 0.30 -0.57 -0.55 8.40 7.52 3g3bD1 ALA 82 HA -0.01 0.07 0.52 -0.75 4.34 4.17 3g3bD1 ALA 82 HB3 -0.02 0.04 0.04 -0.04 1.41 1.43 3g3bD1 LEU 83 H -0.04 0.40 -0.34 -0.55 8.37 7.85 3g3bD1 LEU 83 HA 0.01 -0.01 0.56 -0.75 4.35 4.15 3g3bD1 LEU 83 HB2 0.01 0.22 0.07 -0.04 1.64 1.90 3g3bD1 LEU 83 HB3 0.10 0.01 -0.09 -0.04 1.64 1.61 3g3bD1 LEU 83 HG 0.04 -0.06 -0.07 -0.04 1.64 1.51 3g3bD1 LEU 83 HD13 0.00 0.01 -0.32 -0.04 0.93 0.58 3g3bD1 LEU 83 HD23 0.10 0.00 -0.11 -0.04 0.89 0.84 3g3bD1 LEU 84 H 0.02 0.20 -0.60 -0.55 8.37 7.44 3g3bD1 LEU 84 HA 0.09 0.55 0.86 -0.75 4.35 5.10 3g3bD1 LEU 84 HB2 0.05 0.08 0.04 -0.04 1.64 1.78 3g3bD1 LEU 84 HB3 0.08 -0.04 0.10 -0.04 1.64 1.73 3g3bD1 LEU 84 HG 0.14 -0.02 -0.13 -0.04 1.64 1.59 3g3bD1 LEU 84 HD13 0.16 -0.03 -0.05 -0.04 0.93 0.97 3g3bD1 LEU 84 HD23 0.20 0.03 -0.04 -0.04 0.89 1.05 3g3bD1 SER 85 H 0.03 0.13 -0.47 -0.55 8.46 7.61 3g3bD1 SER 85 HA 0.04 0.04 0.24 -0.75 4.49 4.05 3g3bD1 SER 85 HB2 0.01 -0.01 0.15 -0.04 3.95 4.06 3g3bD1 SER 85 HB3 0.01 0.24 0.14 -0.04 3.93 4.29 3g3bD1 SER 86 H 0.04 0.09 0.16 -0.55 8.46 8.20 3g3bD1 SER 86 HA 0.13 0.20 0.47 -0.75 4.49 4.53 3g3bD1 SER 86 HB2 -0.02 -0.00 0.11 -0.04 3.95 4.00 3g3bD1 SER 86 HB3 0.02 0.05 0.13 -0.04 3.93 4.08 3g3bD1 ASP 87 H 0.05 0.03 -0.21 -0.55 8.40 7.73 3g3bD1 ASP 87 HA 0.12 0.11 0.72 -0.75 4.63 4.83 3g3bD1 ASP 87 HB2 0.05 0.06 0.04 -0.04 2.71 2.83 3g3bD1 ASP 87 HB3 0.03 -0.01 0.13 -0.04 2.70 2.81 3g3bD1 ILE 88 H 0.00 0.19 0.10 -0.55 8.25 7.99 3g3bD1 ILE 88 HA -0.10 0.20 0.16 -0.75 4.18 3.68 3g3bD1 ILE 88 HB -0.26 -0.05 0.08 -0.04 1.89 1.61 3g3bD1 ILE 88 HG12 -0.13 0.03 0.01 -0.04 1.49 1.35 3g3bD1 ILE 88 HG13 -0.40 0.01 -0.14 -0.04 1.21 0.64 3g3bD1 ILE 88 HG23 -0.33 0.05 -0.06 -0.04 0.93 0.55 3g3bD1 ILE 88 HD13 -0.27 -0.00 -0.22 -0.04 0.88 0.35 3g3bD1 THR 89 H -0.20 0.13 -0.41 -0.55 8.28 7.25 3g3bD1 THR 89 HA -0.58 0.08 0.21 -0.75 4.39 3.35 3g3bD1 THR 89 HB -0.07 -0.01 0.06 -0.04 4.32 4.26 3g3bD1 THR 89 HG23 -0.02 0.03 -0.07 -0.04 1.22 1.11 3g3bD1 ALA 90 H -0.09 0.20 -0.09 -0.55 8.40 7.87 3g3bD1 ALA 90 HA -0.06 0.10 0.38 -0.75 4.34 4.01 3g3bD1 ALA 90 HB3 -0.03 0.06 -0.04 -0.04 1.41 1.36 3g3bD1 SER 91 H -0.09 0.16 -0.19 -0.55 8.46 7.80 3g3bD1 SER 91 HA -0.04 0.04 0.51 -0.75 4.49 4.24 3g3bD1 SER 91 HB2 -0.08 0.05 0.12 -0.04 3.95 4.00 3g3bD1 SER 91 HB3 -0.10 -0.01 -0.04 -0.04 3.93 3.74 3g3bD1 VAL 92 H -0.21 0.56 -0.16 -0.55 8.24 7.88 3g3bD1 VAL 92 HA -0.27 0.01 0.47 -0.75 4.13 3.58 3g3bD1 VAL 92 HB -0.32 0.09 0.12 -0.04 2.12 1.96 3g3bD1 VAL 92 HG13 -0.31 0.02 -0.13 -0.04 0.97 0.51 3g3bD1 VAL 92 HG23 -0.32 0.00 -0.07 -0.04 0.95 0.52 3g3bD1 ASN 93 H -0.16 0.68 0.07 -0.55 8.53 8.57 3g3bD1 ASN 93 HA -0.15 0.03 0.43 -0.75 4.76 4.32 3g3bD1 ASN 93 HB2 -0.07 0.06 0.17 -0.04 2.88 3.00 3g3bD1 ASN 93 HB3 -0.04 0.01 0.01 -0.04 2.79 2.73 3g3bD1 ASN 93 HD21 -0.03 -0.06 -0.03 -0.04 7.03 6.87 3g3bD1 ASN 93 HD22 -0.04 -0.04 -0.08 -0.04 7.74 7.53 3g3bD1 CYS 94 H -0.07 0.44 -0.32 -0.55 8.50 8.00 3g3bD1 CYS 94 HA -0.01 0.08 0.50 -0.75 4.58 4.39 3g3bD1 CYS 94 HB2 0.01 0.08 0.03 -0.04 2.97 3.05 3g3bD1 CYS 94 HB3 -0.01 0.02 0.05 -0.04 2.97 2.98 3g3bD1 ALA 95 H -0.08 0.52 -0.14 -0.55 8.40 8.14 3g3bD1 ALA 95 HA 0.11 -0.03 0.52 -0.75 4.34 4.18 3g3bD1 ALA 95 HB3 0.04 0.00 0.09 -0.04 1.41 1.50 3g3bD1 LYS 96 H -0.24 0.67 -0.13 -0.55 8.42 8.16 3g3bD1 LYS 96 HA -0.34 0.02 0.48 -0.75 4.32 3.73 3g3bD1 LYS 96 HB2 -0.23 0.13 0.12 -0.04 1.87 1.84 3g3bD1 LYS 96 HB3 -0.29 -0.04 0.01 -0.04 1.79 1.43 3g3bD1 LYS 96 HG2 -1.56 -0.05 0.01 -0.04 1.46 -0.19 3g3bD1 LYS 96 HG3 -0.63 0.12 -0.01 -0.04 1.46 0.89 3g3bD1 LYS 96 HD2 -0.29 -0.05 -0.08 -0.04 1.69 1.23 3g3bD1 LYS 96 HD3 -0.36 -0.04 -0.02 -0.04 1.68 1.22 3g3bD1 LYS 96 HE2 -0.62 -0.00 -0.10 -0.04 2.99 2.23 3g3bD1 LYS 96 HE3 -0.48 -0.04 -0.12 -0.04 2.99 2.31 3g3bD1 LYS 97 H -0.06 0.28 -0.34 -0.55 8.42 7.75 3g3bD1 LYS 97 HA 0.08 0.07 0.50 -0.75 4.32 4.21 3g3bD1 LYS 97 HB2 0.07 -0.01 0.04 -0.04 1.87 1.92 3g3bD1 LYS 97 HB3 0.03 0.07 0.13 -0.04 1.79 1.97 3g3bD1 LYS 97 HG2 0.31 -0.08 -0.19 -0.04 1.46 1.47 3g3bD1 LYS 97 HG3 0.31 0.00 -0.36 -0.04 1.46 1.37 3g3bD1 LYS 97 HD2 0.15 -0.01 0.00 -0.04 1.69 1.79 3g3bD1 LYS 97 HD3 0.12 0.01 -0.03 -0.04 1.68 1.75 3g3bD1 LYS 97 HE2 0.16 0.22 -0.04 -0.04 2.99 3.30 3g3bD1 LYS 97 HE3 0.30 -0.08 -0.09 -0.04 2.99 3.08 3g3bD1 ILE 98 H -0.29 0.47 -0.04 -0.55 8.25 7.84 3g3bD1 ILE 98 HA -0.57 -0.01 0.57 -0.75 4.18 3.41 3g3bD1 ILE 98 HB -0.41 0.08 0.11 -0.04 1.89 1.63 3g3bD1 ILE 98 HG12 -2.65 -0.09 0.01 -0.04 1.49 -1.29 3g3bD1 ILE 98 HG13 -1.56 0.06 0.02 -0.04 1.21 -0.31 3g3bD1 ILE 98 HG23 -0.89 -0.02 -0.11 -0.04 0.93 -0.13 3g3bD1 ILE 98 HD13 -0.76 -0.04 -0.11 -0.04 0.88 -0.06 3g3bD1 VAL 99 H 0.06 0.60 -0.25 -0.55 8.24 8.11 3g3bD1 VAL 99 HA 0.03 0.15 0.54 -0.75 4.13 4.10 3g3bD1 VAL 99 HB 0.51 0.05 0.06 -0.04 2.12 2.70 3g3bD1 VAL 99 HG13 0.28 -0.06 -0.26 -0.04 0.97 0.90 3g3bD1 VAL 99 HG23 0.21 0.00 -0.22 -0.04 0.95 0.90 3g3bD1 SER 100 H 0.05 0.26 0.04 -0.55 8.46 8.26 3g3bD1 SER 100 HA 0.10 0.21 0.61 -0.75 4.49 4.65 3g3bD1 SER 100 HB2 0.06 -0.05 0.06 -0.04 3.95 3.97 3g3bD1 SER 100 HB3 0.07 0.17 -0.12 -0.04 3.93 4.01 3g3bD1 GLY 104 HA2 0.07 0.22 -3.15 -0.51 4.01 0.63 3g3bD1 GLY 104 HA3 0.17 -0.07 0.60 -0.51 4.01 4.20 3g3bD1 MET 105 H -0.39 0.15 0.08 -0.55 8.47 7.77 3g3bD1 MET 105 HA -0.31 0.17 0.57 -0.75 4.52 4.20 3g3bD1 MET 105 HB2 -2.26 0.00 0.05 -0.04 2.15 -0.11 3g3bD1 MET 105 HB3 -2.15 -0.04 0.12 -0.04 2.03 -0.09 3g3bD1 MET 105 HG2 -1.23 0.06 -0.07 -0.04 2.63 1.35 3g3bD1 MET 105 HG3 -2.28 0.04 -0.06 -0.04 2.56 0.22 3g3bD1 MET 105 HE3 -1.72 0.01 -0.16 -0.04 2.10 0.20 3g3bD1 ASN 106 H -0.03 0.25 -0.52 -0.55 8.53 7.68 3g3bD1 ASN 106 HA 0.35 0.08 0.18 -0.75 4.76 4.61 3g3bD1 ASN 106 HB2 0.06 0.10 -0.03 -0.04 2.88 2.96 3g3bD1 ASN 106 HB3 0.11 0.00 0.01 -0.04 2.79 2.88 3g3bD1 ASN 106 HD21 0.23 -0.02 0.01 -0.04 7.03 7.20 3g3bD1 ASN 106 HD22 0.12 0.19 0.03 -0.04 7.74 8.04 3g3bD1 ALA 107 H -0.16 0.22 -0.44 -0.55 8.40 7.48 3g3bD1 ALA 107 HA -0.20 0.03 0.42 -0.75 4.34 3.84 3g3bD1 ALA 107 HB3 -0.73 0.02 -0.00 -0.04 1.41 0.66 3g3bD1 TRP 108 H 0.12 0.41 -0.26 -0.55 7.97 7.69 3g3bD1 TRP 108 HA 0.02 0.06 0.54 -0.75 4.62 4.48 3g3bD1 TRP 108 HB2 -0.06 0.15 0.20 -0.04 3.23 3.48 3g3bD1 TRP 108 HB3 0.07 -0.19 0.08 -0.04 3.23 3.15 3g3bD1 TRP 108 HD1 -0.01 -0.03 -0.01 -0.04 7.22 7.14 3g3bD1 TRP 108 HE1 -0.06 0.62 0.06 -0.04 10.20 10.77 3g3bD1 TRP 108 HE3 -0.50 0.09 0.08 -0.04 7.59 7.22 3g3bD1 TRP 108 HZ2 -0.16 -0.02 -0.06 -0.04 7.44 7.15 3g3bD1 TRP 108 HZ3 -0.33 0.04 -0.06 -0.04 7.13 6.75 3g3bD1 TRP 108 HH2 -0.10 0.03 0.01 -0.04 7.19 7.09 3g3bD1 VAL 109 H 0.14 0.27 0.22 -0.55 8.24 8.32 3g3bD1 VAL 109 HA 0.11 0.15 0.43 -0.75 4.13 4.06 3g3bD1 VAL 109 HB 0.07 -0.05 0.15 -0.04 2.12 2.26 3g3bD1 VAL 109 HG13 0.02 0.00 -0.05 -0.04 0.97 0.91 3g3bD1 VAL 109 HG23 0.04 0.06 0.10 -0.04 0.95 1.11 3g3bD1 ALA 110 H 0.14 0.15 -0.06 -0.55 8.40 8.08 3g3bD1 ALA 110 HA -0.06 0.09 0.32 -0.75 4.34 3.93 3g3bD1 ALA 110 HB3 0.05 0.03 0.00 -0.04 1.41 1.45 3g3bD1 TRP 111 H 0.31 0.09 -0.30 -0.55 7.97 7.51 3g3bD1 TRP 111 HA -0.08 0.01 0.35 -0.75 4.62 4.14 3g3bD1 TRP 111 HB2 -0.15 -0.04 0.11 -0.04 3.23 3.12 3g3bD1 TRP 111 HB3 0.05 0.26 0.14 -0.04 3.23 3.64 3g3bD1 TRP 111 HD1 -0.28 0.03 0.02 -0.04 7.22 6.95 3g3bD1 TRP 111 HE1 -0.25 -0.11 -0.01 -0.04 10.20 9.79 3g3bD1 TRP 111 HE3 -0.01 0.24 -0.20 -0.04 7.59 7.58 3g3bD1 TRP 111 HZ2 0.00 -0.04 -0.04 -0.04 7.44 7.32 3g3bD1 TRP 111 HZ3 0.00 0.01 -0.23 -0.04 7.13 6.87 3g3bD1 TRP 111 HH2 0.13 0.02 -0.04 -0.04 7.19 7.25 3g3bD1 ARG 112 H 0.25 0.52 -0.23 -0.55 8.46 8.45 3g3bD1 ARG 112 HA -0.46 -0.08 0.27 -0.75 4.34 3.32 3g3bD1 ARG 112 HB2 0.22 0.17 0.13 -0.04 1.90 2.39 3g3bD1 ARG 112 HB3 0.02 0.07 0.09 -0.04 1.80 1.94 3g3bD1 ARG 112 HG2 -0.01 -0.01 -0.03 -0.04 1.67 1.57 3g3bD1 ARG 112 HG3 0.09 -0.09 0.03 -0.04 1.67 1.66 3g3bD1 ARG 112 HD2 0.10 -0.07 -0.00 -0.04 3.22 3.21 3g3bD1 ARG 112 HD3 0.17 0.18 0.01 -0.04 3.22 3.54 3g3bD1 ASN 113 H -0.12 0.50 -0.15 -0.55 8.53 8.21 3g3bD1 ASN 113 HA -0.14 0.09 0.57 -0.75 4.76 4.52 3g3bD1 ASN 113 HB2 -0.12 0.02 0.09 -0.04 2.88 2.83 3g3bD1 ASN 113 HB3 -0.12 -0.05 0.03 -0.04 2.79 2.61 3g3bD1 ASN 113 HD21 -0.02 -0.04 -0.04 -0.04 7.03 6.89 3g3bD1 ASN 113 HD22 -0.04 -0.04 -0.08 -0.04 7.74 7.53 3g3bD1 ARG 114 H -0.29 0.45 -0.00 -0.55 8.46 8.06 3g3bD1 ARG 114 HA -0.21 0.22 0.91 -0.75 4.34 4.52 3g3bD1 ARG 114 HB2 -0.78 0.04 -0.03 -0.04 1.90 1.09 3g3bD1 ARG 114 HB3 -0.62 -0.06 0.04 -0.04 1.80 1.11 3g3bD1 ARG 114 HG2 -0.29 0.05 -0.19 -0.04 1.67 1.21 3g3bD1 ARG 114 HG3 -0.34 -0.04 -0.16 -0.04 1.67 1.09 3g3bD1 ARG 114 HD2 -0.32 -0.02 -0.05 -0.04 3.22 2.79 3g3bD1 ARG 114 HD3 -1.02 -0.02 -0.04 -0.04 3.22 2.10 3g3bD1 CYS 115 H -0.45 0.42 0.12 -0.55 8.50 8.05 3g3bD1 CYS 115 HA -0.04 0.14 0.89 -0.75 4.58 4.81 3g3bD1 CYS 115 HB2 -1.06 0.10 0.13 -0.04 2.97 2.10 3g3bD1 CYS 115 HB3 -0.22 -0.12 -0.05 -0.04 2.97 2.55 3g3bD1 LYS 116 H -1.01 0.54 0.16 -0.55 8.42 7.56 3g3bD1 LYS 116 HA -0.56 -0.09 0.45 -0.75 4.32 3.37 3g3bD1 LYS 116 HB2 -2.27 -0.05 0.03 -0.04 1.87 -0.47 3g3bD1 LYS 116 HB3 -0.72 0.31 0.19 -0.04 1.79 1.52 3g3bD1 LYS 116 HG2 -0.23 0.03 -0.22 -0.04 1.46 0.99 3g3bD1 LYS 116 HG3 -0.23 -0.08 0.02 -0.04 1.46 1.13 3g3bD1 LYS 116 HD2 -0.21 -0.03 -0.01 -0.04 1.69 1.40 3g3bD1 LYS 116 HD3 -0.15 0.08 -0.01 -0.04 1.68 1.56 3g3bD1 LYS 116 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.94 3g3bD1 LYS 116 HE3 0.22 -0.04 -0.02 -0.04 2.99 3.11 3g3bD1 GLY 117 H -0.11 0.07 0.21 -0.55 8.43 8.05 3g3bD1 GLY 117 HA2 -0.05 -0.04 0.35 -0.51 4.01 3.76 3g3bD1 GLY 117 HA3 -0.09 0.16 0.58 -0.51 4.01 4.15 3g3bD1 THR 118 H -0.06 0.39 -0.24 -0.55 8.28 7.82 3g3bD1 THR 118 HA 0.00 0.18 0.78 -0.75 4.39 4.60 3g3bD1 THR 118 HB 0.07 -0.12 0.05 -0.04 4.32 4.27 3g3bD1 THR 118 HG23 -0.01 0.06 -0.26 -0.04 1.22 0.97 3g3bD1 ASP 119 H 0.04 0.21 0.07 -0.55 8.40 8.17 3g3bD1 ASP 119 HA 0.06 0.10 0.69 -0.75 4.63 4.73 3g3bD1 ASP 119 HB2 0.02 0.10 0.13 -0.04 2.71 2.93 3g3bD1 ASP 119 HB3 0.02 0.04 0.23 -0.04 2.70 2.96 3g3bD1 VAL 120 H 0.13 0.44 0.03 -0.55 8.24 8.29 3g3bD1 VAL 120 HA 0.47 0.15 0.20 -0.75 4.13 4.20 3g3bD1 VAL 120 HB 0.21 -0.08 -0.25 -0.04 2.12 1.96 3g3bD1 VAL 120 HG13 0.12 0.05 -0.06 -0.04 0.97 1.04 3g3bD1 VAL 120 HG23 0.16 0.00 -0.05 -0.04 0.95 1.02 3g3bD1 GLN 121 H 0.14 0.11 -0.40 -0.55 8.47 7.77 3g3bD1 GLN 121 HA 0.18 0.04 0.57 -0.75 4.36 4.39 3g3bD1 GLN 121 HB2 0.08 0.06 0.03 -0.04 2.15 2.28 3g3bD1 GLN 121 HB3 0.09 0.05 0.05 -0.04 2.02 2.16 3g3bD1 GLN 121 HG2 0.12 -0.03 -0.04 -0.04 2.40 2.40 3g3bD1 GLN 121 HG3 0.09 0.10 0.00 -0.04 2.39 2.54 3g3bD1 GLN 121 HE21 0.10 -0.05 0.02 -0.04 6.97 7.00 3g3bD1 GLN 121 HE22 0.08 0.11 0.00 -0.04 7.69 7.85 3g3bD1 ALA 122 H 0.08 0.34 -0.21 -0.55 8.40 8.06 3g3bD1 ALA 122 HA -0.02 0.04 0.56 -0.75 4.34 4.16 3g3bD1 ALA 122 HB3 -0.15 0.04 0.09 -0.04 1.41 1.35 3g3bD1 TRP 123 H 0.27 0.28 -0.30 -0.55 7.97 7.67 3g3bD1 TRP 123 HA 0.06 0.08 0.28 -0.75 4.62 4.29 3g3bD1 TRP 123 HB2 0.08 0.05 0.12 -0.04 3.23 3.44 3g3bD1 TRP 123 HB3 0.09 -0.06 0.03 -0.04 3.23 3.25 3g3bD1 TRP 123 HD1 0.07 0.04 0.11 -0.04 7.22 7.41 3g3bD1 TRP 123 HE1 0.08 0.05 -0.03 -0.04 10.20 10.26 3g3bD1 TRP 123 HE3 0.15 -0.04 -0.05 -0.04 7.59 7.61 3g3bD1 TRP 123 HZ2 0.17 0.08 -0.03 -0.04 7.44 7.62 3g3bD1 TRP 123 HZ3 -0.05 -0.01 -0.04 -0.04 7.13 6.99 3g3bD1 TRP 123 HH2 -0.23 0.03 -0.04 -0.04 7.19 6.91 3g3bD1 ILE 124 H 0.18 0.26 -0.74 -0.55 8.25 7.41 3g3bD1 ILE 124 HA 0.12 0.06 0.50 -0.75 4.18 4.11 3g3bD1 ILE 124 HB 0.13 0.12 0.13 -0.04 1.89 2.24 3g3bD1 ILE 124 HG12 0.17 -0.17 -0.05 -0.04 1.49 1.40 3g3bD1 ILE 124 HG13 0.12 -0.03 -0.04 -0.04 1.21 1.22 3g3bD1 ILE 124 HG23 0.07 -0.01 -0.08 -0.04 0.93 0.87 3g3bD1 ILE 124 HD13 0.15 0.00 -0.35 -0.04 0.88 0.64 3g3bD1 ARG 125 H 0.06 0.29 -0.03 -0.55 8.46 8.22 3g3bD1 ARG 125 HA 0.03 -0.01 0.55 -0.75 4.34 4.15 3g3bD1 ARG 125 HB2 0.00 0.06 0.18 -0.04 1.90 2.10 3g3bD1 ARG 125 HB3 0.01 -0.03 0.06 -0.04 1.80 1.80 3g3bD1 ARG 125 HG2 0.03 -0.02 -0.03 -0.04 1.67 1.61 3g3bD1 ARG 125 HG3 0.04 0.14 -0.03 -0.04 1.67 1.79 3g3bD1 ARG 125 HD2 0.01 0.01 -0.01 -0.04 3.22 3.19 3g3bD1 ARG 125 HD3 0.02 -0.02 -0.05 -0.04 3.22 3.14 3g3bD1 GLY 126 H 0.02 0.08 0.18 -0.55 8.43 8.16 3g3bD1 GLY 126 HA2 0.01 -0.00 0.32 -0.51 4.01 3.82 3g3bD1 GLY 126 HA3 0.01 0.18 0.74 -0.51 4.01 4.42 3g3bD1 CYS 127 H 0.02 0.13 -0.00 -0.55 8.50 8.10 3g3bD1 CYS 127 HA 0.02 0.18 0.20 -0.75 4.58 4.23 3g3bD1 CYS 127 HB2 0.03 0.19 0.10 -0.04 2.97 3.25 3g3bD1 CYS 127 HB3 0.02 -0.03 0.04 -0.04 2.97 2.96