============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TRP 9 1.040 -17.545 33.508 -4.886 -99.200 -91.000 TRP6 9 1.020 -18.618 34.993 -6.426 -99.200 -91.000 TYR 14 0.840 -29.075 26.102 -9.032 -99.200 -91.000 TRP 29 1.040 -29.333 20.912 -8.673 -99.200 -91.000 TRP6 29 1.020 -28.604 19.632 -6.794 -99.200 -91.000 HIS 35 0.900 -15.082 17.884 -9.141 -99.200 -91.000 PHE 39 1.000 -26.514 17.912 -15.962 -99.200 -91.000 PHE 46 1.000 -31.040 17.033 -21.582 -99.200 -91.000 TYR 57 0.840 -29.635 27.311 -26.425 -99.200 -91.000 HIS 58 0.900 -28.651 18.534 -25.793 -99.200 -91.000 HIS 60 0.900 -21.035 18.654 -18.252 -99.200 -91.000 TRP 63 1.040 -19.604 25.438 -11.032 -99.200 -91.000 TRP6 63 1.020 -18.422 27.510 -11.254 -99.200 -91.000 TYR 66 0.840 -15.540 19.182 -0.363 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dgoA1 ASP 5 HA 0.01 -0.04 0.25 -0.75 4.63 4.10 3dgoA1 ASP 5 HB2 0.01 0.08 0.07 -0.04 2.71 2.83 3dgoA1 ASP 5 HB3 0.01 0.02 0.07 -0.04 2.70 2.76 3dgoA1 ASP 6 H 0.03 0.15 0.14 -0.55 8.40 8.16 3dgoA1 ASP 6 HA 0.04 0.16 0.27 -0.75 4.63 4.35 3dgoA1 ASP 6 HB2 0.04 -0.03 0.12 -0.04 2.71 2.79 3dgoA1 ASP 6 HB3 0.05 0.04 0.07 -0.04 2.70 2.82 3dgoA1 ASP 7 H 0.05 0.13 -0.01 -0.55 8.40 8.02 3dgoA1 ASP 7 HA 0.08 0.01 0.53 -0.75 4.63 4.50 3dgoA1 ASP 7 HB2 0.06 0.03 0.06 -0.04 2.71 2.82 3dgoA1 ASP 7 HB3 0.09 0.11 0.07 -0.04 2.70 2.93 3dgoA1 ASP 8 H 0.02 0.24 -0.37 -0.55 8.40 7.75 3dgoA1 ASP 8 HA -0.01 0.07 0.51 -0.75 4.63 4.44 3dgoA1 ASP 8 HB2 -0.00 0.29 0.07 -0.04 2.71 3.02 3dgoA1 ASP 8 HB3 -0.02 -0.00 0.01 -0.04 2.70 2.64 3dgoA1 LYS 9 H 0.04 0.28 -0.22 -0.55 8.42 7.96 3dgoA1 LYS 9 HA -0.00 0.07 0.49 -0.75 4.32 4.12 3dgoA1 LYS 9 HB2 0.10 0.15 0.16 -0.04 1.87 2.24 3dgoA1 LYS 9 HB3 0.15 -0.02 0.04 -0.04 1.79 1.92 3dgoA1 LYS 9 HG2 0.02 0.00 0.02 -0.04 1.46 1.47 3dgoA1 LYS 9 HG3 0.04 0.06 0.05 -0.04 1.46 1.57 3dgoA1 LYS 9 HD2 0.07 -0.03 0.03 -0.04 1.69 1.72 3dgoA1 LYS 9 HD3 0.10 -0.00 0.01 -0.04 1.68 1.75 3dgoA1 LYS 9 HE2 0.05 -0.01 -0.01 -0.04 2.99 2.97 3dgoA1 LYS 9 HE3 0.04 0.01 -0.01 -0.04 2.99 2.98 3dgoA1 LYS 10 H 0.08 0.27 -0.22 -0.55 8.42 8.00 3dgoA1 LYS 10 HA 0.17 0.05 0.35 -0.75 4.32 4.14 3dgoA1 LYS 10 HB2 0.08 -0.02 -0.07 -0.04 1.87 1.82 3dgoA1 LYS 10 HB3 0.04 0.06 0.08 -0.04 1.79 1.93 3dgoA1 LYS 10 HG2 0.01 -0.01 -0.59 -0.04 1.46 0.83 3dgoA1 LYS 10 HG3 -0.01 0.02 -0.38 -0.04 1.46 1.04 3dgoA1 LYS 10 HD2 0.08 0.16 -0.05 -0.04 1.69 1.85 3dgoA1 LYS 10 HD3 0.09 -0.12 0.01 -0.04 1.68 1.61 3dgoA1 LYS 10 HE2 0.09 -0.08 -0.02 -0.04 2.99 2.94 3dgoA1 LYS 10 HE3 0.08 -0.04 -0.10 -0.04 2.99 2.89 3dgoA1 THR 11 H 0.00 0.57 0.01 -0.55 8.28 8.31 3dgoA1 THR 11 HA -0.07 0.03 0.42 -0.75 4.39 4.02 3dgoA1 THR 11 HB -0.04 0.01 0.15 -0.04 4.32 4.41 3dgoA1 THR 11 HG23 -0.08 -0.01 -0.08 -0.04 1.22 1.01 3dgoA1 ASN 12 H -0.04 0.57 -0.28 -0.55 8.53 8.24 3dgoA1 ASN 12 HA -0.11 0.01 0.39 -0.75 4.76 4.30 3dgoA1 ASN 12 HB2 -0.21 0.06 0.12 -0.04 2.88 2.81 3dgoA1 ASN 12 HB3 -0.21 -0.05 0.06 -0.04 2.79 2.55 3dgoA1 ASN 12 HD21 -0.07 -0.06 -0.02 -0.04 7.03 6.83 3dgoA1 ASN 12 HD22 -0.12 -0.03 0.00 -0.04 7.74 7.55 3dgoA1 TRP 13 H 0.06 0.61 -0.12 -0.55 7.97 7.97 3dgoA1 TRP 13 HA -0.10 -0.02 0.42 -0.75 4.62 4.16 3dgoA1 TRP 13 HB2 -0.08 0.17 0.23 -0.04 3.23 3.51 3dgoA1 TRP 13 HB3 -0.15 -0.04 -0.03 -0.04 3.23 2.97 3dgoA1 TRP 13 HD1 -0.02 0.03 -0.04 -0.04 7.22 7.15 3dgoA1 TRP 13 HE1 -0.01 -0.03 -0.01 -0.04 10.20 10.12 3dgoA1 TRP 13 HE3 -0.12 -0.08 0.09 -0.04 7.59 7.44 3dgoA1 TRP 13 HZ2 -0.01 -0.01 -0.01 -0.04 7.44 7.37 3dgoA1 TRP 13 HZ3 -0.05 0.01 -0.03 -0.04 7.13 7.03 3dgoA1 TRP 13 HH2 -0.01 0.00 -0.01 -0.04 7.19 7.13 3dgoA1 LEU 14 H 0.00 0.57 -0.17 -0.55 8.37 8.23 3dgoA1 LEU 14 HA -0.37 -0.02 0.26 -0.75 4.35 3.47 3dgoA1 LEU 14 HB2 -0.15 0.07 0.10 -0.04 1.64 1.62 3dgoA1 LEU 14 HB3 -0.27 -0.06 -0.02 -0.04 1.64 1.25 3dgoA1 LEU 14 HG -0.08 0.22 -0.03 -0.04 1.64 1.71 3dgoA1 LEU 14 HD13 -0.09 0.01 -0.13 -0.04 0.93 0.68 3dgoA1 LEU 14 HD23 -0.47 -0.02 -0.08 -0.04 0.89 0.28 3dgoA1 LYS 15 H -0.10 0.56 -0.24 -0.55 8.42 8.09 3dgoA1 LYS 15 HA -0.11 -0.01 0.48 -0.75 4.32 3.93 3dgoA1 LYS 15 HB2 -0.12 -0.00 0.12 -0.04 1.87 1.83 3dgoA1 LYS 15 HB3 -0.11 0.14 0.25 -0.04 1.79 2.03 3dgoA1 LYS 15 HG2 -0.08 -0.00 -0.10 -0.04 1.46 1.24 3dgoA1 LYS 15 HG3 -0.07 -0.04 0.03 -0.04 1.46 1.34 3dgoA1 LYS 15 HD2 -0.09 -0.02 -0.01 -0.04 1.69 1.54 3dgoA1 LYS 15 HD3 -0.07 -0.04 -0.01 -0.04 1.68 1.52 3dgoA1 LYS 15 HE2 -0.12 0.02 0.01 -0.04 2.99 2.86 3dgoA1 LYS 15 HE3 -0.10 0.02 -0.09 -0.04 2.99 2.78 3dgoA1 ARG 16 H -0.08 0.64 -0.04 -0.55 8.46 8.43 3dgoA1 ARG 16 HA -0.05 0.00 0.48 -0.75 4.34 4.02 3dgoA1 ARG 16 HB2 -0.20 -0.01 0.11 -0.04 1.90 1.76 3dgoA1 ARG 16 HB3 -0.01 0.12 0.18 -0.04 1.80 2.05 3dgoA1 ARG 16 HG2 0.06 0.02 -0.28 -0.04 1.67 1.42 3dgoA1 ARG 16 HG3 -0.06 -0.04 0.02 -0.04 1.67 1.54 3dgoA1 ARG 16 HD2 -0.32 -0.02 -0.01 -0.04 3.22 2.83 3dgoA1 ARG 16 HD3 -0.49 0.00 -0.02 -0.04 3.22 2.67 3dgoA1 ILE 17 H 0.03 0.69 0.04 -0.55 8.25 8.46 3dgoA1 ILE 17 HA -0.00 -0.00 0.39 -0.75 4.18 3.81 3dgoA1 ILE 17 HB -0.38 0.07 0.12 -0.04 1.89 1.65 3dgoA1 ILE 17 HG12 -0.28 -0.03 0.00 -0.04 1.49 1.14 3dgoA1 ILE 17 HG13 0.00 -0.04 0.04 -0.04 1.21 1.17 3dgoA1 ILE 17 HG23 -0.45 -0.00 -0.15 -0.04 0.93 0.28 3dgoA1 ILE 17 HD13 -0.78 -0.00 -0.14 -0.04 0.88 -0.09 3dgoA1 TYR 18 H -0.01 0.45 -0.39 -0.55 8.29 7.78 3dgoA1 TYR 18 HA -0.09 0.04 0.25 -0.75 4.56 4.00 3dgoA1 TYR 18 HB2 -0.23 -0.00 0.07 -0.04 3.06 2.86 3dgoA1 TYR 18 HB3 -0.19 0.10 0.12 -0.04 2.98 2.98 3dgoA1 TYR 18 HD2 -0.11 0.02 -0.08 -0.04 7.15 6.93 3dgoA1 TYR 18 HE2 0.05 0.02 -0.07 -0.04 6.85 6.81 3dgoA1 ARG 19 H -0.02 0.30 -0.21 -0.55 8.46 7.98 3dgoA1 ARG 19 HA -0.12 -0.02 0.32 -0.75 4.34 3.77 3dgoA1 ARG 19 HB2 -0.00 -0.03 0.09 -0.04 1.90 1.92 3dgoA1 ARG 19 HB3 -0.03 0.03 0.19 -0.04 1.80 1.94 3dgoA1 ARG 19 HG2 -0.04 0.04 -0.17 -0.04 1.67 1.45 3dgoA1 ARG 19 HG3 -0.03 -0.06 0.02 -0.04 1.67 1.57 3dgoA1 ARG 19 HD2 -0.03 -0.04 -0.03 -0.04 3.22 3.08 3dgoA1 ARG 19 HD3 -0.03 -0.04 -0.02 -0.04 3.22 3.09 3dgoA1 VAL 20 H -0.04 0.57 -0.05 -0.55 8.24 8.17 3dgoA1 VAL 20 HA -0.04 0.09 0.29 -0.75 4.13 3.72 3dgoA1 VAL 20 HB -0.00 -0.06 0.11 -0.04 2.12 2.12 3dgoA1 VAL 20 HG13 -0.02 -0.00 0.01 -0.04 0.97 0.92 3dgoA1 VAL 20 HG23 0.03 0.04 -0.10 -0.04 0.95 0.88 3dgoA1 ARG 21 H -0.07 0.34 -0.36 -0.55 8.46 7.81 3dgoA1 ARG 21 HA -0.02 0.16 0.83 -0.75 4.34 4.56 3dgoA1 ARG 21 HB2 0.01 0.07 0.15 -0.04 1.90 2.09 3dgoA1 ARG 21 HB3 0.02 -0.01 0.06 -0.04 1.80 1.83 3dgoA1 ARG 21 HG2 0.02 0.11 0.04 -0.04 1.67 1.80 3dgoA1 ARG 21 HG3 0.02 -0.07 -0.25 -0.04 1.67 1.33 3dgoA1 ARG 21 HD2 0.06 -0.07 -0.03 -0.04 3.22 3.14 3dgoA1 ARG 21 HD3 0.07 -0.02 -0.01 -0.04 3.22 3.22 3dgoA1 PRO 22 HA -0.10 -0.02 0.42 -0.51 4.44 4.22 3dgoA1 PRO 22 HB2 -0.03 -0.15 -0.46 -0.04 2.28 1.60 3dgoA1 PRO 22 HB3 -0.05 0.11 -0.20 -0.04 2.02 1.83 3dgoA1 PRO 22 HG2 -0.02 -0.03 -0.16 -0.04 2.03 1.77 3dgoA1 PRO 22 HG3 -0.03 0.10 -0.07 -0.04 2.03 1.99 3dgoA1 PRO 22 HD2 -0.02 0.09 0.08 -0.04 3.68 3.79 3dgoA1 PRO 22 HD3 -0.04 0.18 -0.27 -0.04 3.65 3.47 3dgoA1 CYS 23 H -0.02 0.73 0.13 -0.55 8.50 8.80 3dgoA1 CYS 23 HA 0.04 0.20 0.43 -0.75 4.58 4.50 3dgoA1 CYS 23 HB2 0.03 0.07 0.03 -0.04 2.97 3.07 3dgoA1 CYS 23 HB3 -0.00 -0.08 0.14 -0.04 2.97 2.98 3dgoA1 VAL 24 H 0.03 0.70 0.36 -0.55 8.24 8.78 3dgoA1 VAL 24 HA -0.03 0.18 0.38 -0.75 4.13 3.91 3dgoA1 VAL 24 HB 0.01 -0.02 0.11 -0.04 2.12 2.17 3dgoA1 VAL 24 HG13 0.09 0.05 0.09 -0.04 0.97 1.16 3dgoA1 VAL 24 HG23 0.01 -0.00 -0.14 -0.04 0.95 0.77 3dgoA1 LYS 25 H -0.10 -0.15 -0.54 -0.55 8.42 7.07 3dgoA1 LYS 25 HA -0.44 0.27 0.71 -0.75 4.32 4.11 3dgoA1 LYS 25 HB2 -0.31 0.03 -0.07 -0.04 1.87 1.47 3dgoA1 LYS 25 HB3 -0.08 -0.20 0.06 -0.04 1.79 1.53 3dgoA1 LYS 25 HG2 -0.02 -0.04 -0.08 -0.04 1.46 1.27 3dgoA1 LYS 25 HG3 -0.08 0.04 -0.36 -0.04 1.46 1.02 3dgoA1 LYS 25 HD2 -0.31 0.09 0.01 -0.04 1.69 1.44 3dgoA1 LYS 25 HD3 -0.06 -0.03 -0.06 -0.04 1.68 1.49 3dgoA1 LYS 25 HE2 0.04 -0.02 -0.06 -0.04 2.99 2.91 3dgoA1 LYS 25 HE3 -0.01 0.01 -0.07 -0.04 2.99 2.87 3dgoA1 CYS 26 H -0.04 -0.06 0.08 -0.55 8.50 7.93 3dgoA1 CYS 26 HA -0.03 0.26 0.80 -0.75 4.58 4.85 3dgoA1 CYS 26 HB2 -0.01 0.07 0.15 -0.04 2.97 3.15 3dgoA1 CYS 26 HB3 -0.01 -0.02 0.10 -0.04 2.97 3.01 3dgoA1 LYS 27 H -0.04 0.27 -0.21 -0.55 8.42 7.88 3dgoA1 LYS 27 HA -0.03 0.25 0.13 -0.75 4.32 3.92 3dgoA1 LYS 27 HB2 -0.02 0.18 -0.42 -0.04 1.87 1.57 3dgoA1 LYS 27 HB3 -0.02 -0.02 0.04 -0.04 1.79 1.75 3dgoA1 LYS 27 HG2 -0.06 0.03 -0.48 -0.04 1.46 0.90 3dgoA1 LYS 27 HG3 -0.03 -0.04 -0.19 -0.04 1.46 1.16 3dgoA1 LYS 27 HD2 -0.01 -0.06 -0.04 -0.04 1.69 1.54 3dgoA1 LYS 27 HD3 -0.02 0.07 -0.08 -0.04 1.68 1.61 3dgoA1 LYS 27 HE2 -0.00 -0.08 -0.01 -0.04 2.99 2.86 3dgoA1 LYS 27 HE3 -0.04 0.23 0.03 -0.04 2.99 3.16 3dgoA1 VAL 28 H -0.01 -0.22 -0.64 -0.55 8.24 6.82 3dgoA1 VAL 28 HA -0.01 0.29 0.99 -0.75 4.13 4.64 3dgoA1 VAL 28 HB -0.00 -0.15 0.05 -0.04 2.12 1.98 3dgoA1 VAL 28 HG13 -0.00 -0.01 -0.13 -0.04 0.97 0.79 3dgoA1 VAL 28 HG23 -0.01 0.06 -0.11 -0.04 0.95 0.85 3dgoA1 ALA 29 H 0.00 -0.06 0.09 -0.55 8.40 7.89 3dgoA1 ALA 29 HA 0.01 0.17 0.59 -0.75 4.34 4.35 3dgoA1 ALA 29 HB3 0.03 -0.03 0.16 -0.04 1.41 1.52 3dgoA1 PRO 30 HA -0.13 0.17 0.64 -0.51 4.44 4.62 3dgoA1 PRO 30 HB2 -0.11 0.11 0.04 -0.04 2.28 2.28 3dgoA1 PRO 30 HB3 -0.16 0.15 0.12 -0.04 2.02 2.09 3dgoA1 PRO 30 HG2 0.13 -0.04 0.05 -0.04 2.03 2.13 3dgoA1 PRO 30 HG3 0.08 0.05 0.08 -0.04 2.03 2.20 3dgoA1 PRO 30 HD2 0.04 -0.04 0.27 -0.04 3.68 3.91 3dgoA1 PRO 30 HD3 0.00 0.25 0.21 -0.04 3.65 4.07 3dgoA1 ARG 31 H -0.20 0.30 0.10 -0.55 8.46 8.11 3dgoA1 ARG 31 HA 0.14 -0.18 -0.02 -0.75 4.34 3.52 3dgoA1 ARG 31 HB2 0.19 -0.01 0.05 -0.04 1.90 2.09 3dgoA1 ARG 31 HB3 0.27 0.29 -0.04 -0.04 1.80 2.29 3dgoA1 ARG 31 HG2 0.11 -0.14 -0.43 -0.04 1.67 1.18 3dgoA1 ARG 31 HG3 0.02 -0.13 -0.25 -0.04 1.67 1.27 3dgoA1 ARG 31 HD2 0.10 -0.04 -0.05 -0.04 3.22 3.19 3dgoA1 ARG 31 HD3 0.16 0.15 -0.05 -0.04 3.22 3.44 3dgoA1 ASP 32 H 0.21 0.40 0.08 -0.55 8.40 8.53 3dgoA1 ASP 32 HA 0.25 0.09 0.78 -0.75 4.63 5.00 3dgoA1 ASP 32 HB2 0.04 -0.08 0.14 -0.04 2.71 2.76 3dgoA1 ASP 32 HB3 0.11 -0.01 0.01 -0.04 2.70 2.78 3dgoA1 TRP 33 H -0.02 0.26 0.24 -0.55 7.97 7.90 3dgoA1 TRP 33 HA 0.12 0.16 0.80 -0.75 4.62 4.94 3dgoA1 TRP 33 HB2 -0.01 0.05 0.03 -0.04 3.23 3.26 3dgoA1 TRP 33 HB3 0.14 0.13 -0.27 -0.04 3.23 3.19 3dgoA1 TRP 33 HD1 0.15 0.27 -0.06 -0.04 7.22 7.53 3dgoA1 TRP 33 HE1 -0.03 -0.01 -0.01 -0.04 10.20 10.11 3dgoA1 TRP 33 HE3 -0.04 0.05 -0.41 -0.04 7.59 7.14 3dgoA1 TRP 33 HZ2 -0.06 -0.00 -0.02 -0.04 7.44 7.31 3dgoA1 TRP 33 HZ3 -0.05 -0.05 -0.12 -0.04 7.13 6.87 3dgoA1 TRP 33 HH2 -0.05 -0.01 -0.04 -0.04 7.19 7.05 3dgoA1 LYS 34 H 0.18 0.59 0.35 -0.55 8.42 8.99 3dgoA1 LYS 34 HA -0.21 0.09 0.47 -0.75 4.32 3.91 3dgoA1 LYS 34 HB2 -0.06 0.01 0.21 -0.04 1.87 1.98 3dgoA1 LYS 34 HB3 0.01 0.06 0.01 -0.04 1.79 1.83 3dgoA1 LYS 34 HG2 0.11 -0.05 -0.06 -0.04 1.46 1.42 3dgoA1 LYS 34 HG3 0.03 0.04 -0.19 -0.04 1.46 1.30 3dgoA1 LYS 34 HD2 0.00 0.02 0.01 -0.04 1.69 1.68 3dgoA1 LYS 34 HD3 0.14 -0.03 -0.05 -0.04 1.68 1.70 3dgoA1 LYS 34 HE2 0.02 0.02 -0.05 -0.04 2.99 2.93 3dgoA1 LYS 34 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95 3dgoA1 VAL 35 H 0.09 0.14 0.16 -0.55 8.24 8.07 3dgoA1 VAL 35 HA 0.16 0.21 0.91 -0.75 4.13 4.67 3dgoA1 VAL 35 HB 0.12 -0.02 0.15 -0.04 2.12 2.33 3dgoA1 VAL 35 HG13 0.08 -0.02 -0.17 -0.04 0.97 0.83 3dgoA1 VAL 35 HG23 0.32 0.01 -0.03 -0.04 0.95 1.21 3dgoA1 LYS 36 H 0.10 0.59 0.04 -0.55 8.42 8.60 3dgoA1 LYS 36 HA 0.04 0.13 0.55 -0.75 4.32 4.29 3dgoA1 LYS 36 HB2 0.02 0.01 -0.25 -0.04 1.87 1.62 3dgoA1 LYS 36 HB3 0.09 -0.04 0.05 -0.04 1.79 1.85 3dgoA1 LYS 36 HG2 -0.05 -0.02 -0.05 -0.04 1.46 1.30 3dgoA1 LYS 36 HG3 -0.00 -0.01 0.00 -0.04 1.46 1.41 3dgoA1 LYS 36 HD2 -0.01 0.05 -0.08 -0.04 1.69 1.60 3dgoA1 LYS 36 HD3 -0.08 -0.01 -0.10 -0.04 1.68 1.45 3dgoA1 LYS 36 HE2 -0.06 -0.00 -0.05 -0.04 2.99 2.83 3dgoA1 LYS 36 HE3 -0.02 -0.01 -0.04 -0.04 2.99 2.88 3dgoA1 ASN 37 H 0.07 0.23 -0.06 -0.55 8.53 8.22 3dgoA1 ASN 37 HA 0.07 0.06 0.38 -0.75 4.76 4.52 3dgoA1 ASN 37 HB2 0.06 0.03 0.07 -0.04 2.88 3.01 3dgoA1 ASN 37 HB3 0.07 0.01 -0.27 -0.04 2.79 2.57 3dgoA1 ASN 37 HD21 0.09 0.00 0.01 -0.04 7.03 7.09 3dgoA1 ASN 37 HD22 0.07 0.02 0.01 -0.04 7.74 7.79 3dgoA1 LYS 38 H 0.21 0.24 0.25 -0.55 8.42 8.57 3dgoA1 LYS 38 HA 0.10 0.25 0.94 -0.75 4.32 4.86 3dgoA1 LYS 38 HB2 0.11 0.01 0.09 -0.04 1.87 2.04 3dgoA1 LYS 38 HB3 0.09 -0.06 0.16 -0.04 1.79 1.93 3dgoA1 LYS 38 HG2 0.34 0.01 0.02 -0.04 1.46 1.79 3dgoA1 LYS 38 HG3 0.15 0.01 -0.24 -0.04 1.46 1.35 3dgoA1 LYS 38 HD2 0.04 0.01 0.00 -0.04 1.69 1.71 3dgoA1 LYS 38 HD3 0.06 0.01 -0.03 -0.04 1.68 1.69 3dgoA1 LYS 38 HE2 0.13 -0.01 0.02 -0.04 2.99 3.09 3dgoA1 LYS 38 HE3 0.09 -0.02 0.01 -0.04 2.99 3.04 3dgoA1 HIS 39 H 0.23 0.29 -0.13 -0.55 8.41 8.25 3dgoA1 HIS 39 HA 0.04 0.27 1.00 -0.75 4.63 5.18 3dgoA1 HIS 39 HB2 0.02 0.03 -0.02 -0.04 3.26 3.24 3dgoA1 HIS 39 HB3 0.04 -0.00 -0.15 -0.04 3.20 3.04 3dgoA1 HIS 39 HD2 0.00 -0.02 -0.40 -0.04 6.97 6.51 3dgoA1 HIS 39 HE1 0.04 0.00 -0.05 -0.04 7.75 7.69 3dgoA1 LEU 40 H 0.16 0.71 0.28 -0.55 8.37 8.97 3dgoA1 LEU 40 HA 0.15 0.16 0.88 -0.75 4.35 4.78 3dgoA1 LEU 40 HB2 0.01 -0.02 0.01 -0.04 1.64 1.60 3dgoA1 LEU 40 HB3 0.12 0.03 0.16 -0.04 1.64 1.91 3dgoA1 LEU 40 HG 0.11 0.00 -0.35 -0.04 1.64 1.36 3dgoA1 LEU 40 HD13 -0.06 0.02 -0.15 -0.04 0.93 0.71 3dgoA1 LEU 40 HD23 -0.23 0.01 -0.08 -0.04 0.89 0.55 3dgoA1 ARG 41 H 0.10 0.62 0.22 -0.55 8.46 8.84 3dgoA1 ARG 41 HA 0.03 0.16 0.76 -0.75 4.34 4.54 3dgoA1 ARG 41 HB2 -0.16 -0.03 -0.03 -0.04 1.90 1.64 3dgoA1 ARG 41 HB3 -0.19 0.01 0.19 -0.04 1.80 1.78 3dgoA1 ARG 41 HG2 -1.49 -0.06 -0.23 -0.04 1.67 -0.15 3dgoA1 ARG 41 HG3 -0.54 0.03 -0.25 -0.04 1.67 0.87 3dgoA1 ARG 41 HD2 -0.41 -0.01 -0.10 -0.04 3.22 2.66 3dgoA1 ARG 41 HD3 -0.95 -0.00 -0.15 -0.04 3.22 2.08 3dgoA1 ILE 42 H 0.26 0.68 0.24 -0.55 8.25 8.88 3dgoA1 ILE 42 HA 0.27 0.12 0.94 -0.75 4.18 4.76 3dgoA1 ILE 42 HB 0.39 -0.03 0.17 -0.04 1.89 2.38 3dgoA1 ILE 42 HG12 0.26 0.04 -0.04 -0.04 1.49 1.71 3dgoA1 ILE 42 HG13 0.20 -0.12 -0.18 -0.04 1.21 1.07 3dgoA1 ILE 42 HG23 0.30 0.06 -0.10 -0.04 0.93 1.15 3dgoA1 ILE 42 HD13 -0.05 0.01 -0.07 -0.04 0.88 0.73 3dgoA1 PHE 43 H 0.31 0.48 0.12 -0.55 8.34 8.70 3dgoA1 PHE 43 HA 0.15 0.08 0.71 -0.75 4.62 4.80 3dgoA1 PHE 43 HB2 0.03 0.03 0.01 -0.04 3.15 3.18 3dgoA1 PHE 43 HB3 -0.04 -0.09 0.17 -0.04 3.06 3.05 3dgoA1 PHE 43 HD2 -0.03 0.03 -0.29 -0.04 7.28 6.95 3dgoA1 PHE 43 HE2 -0.16 -0.00 -0.18 -0.04 7.38 7.00 3dgoA1 PHE 43 HZ -0.16 -0.01 -0.10 -0.04 7.32 7.01 3dgoA1 ASN 44 H 0.29 0.47 0.27 -0.55 8.53 9.02 3dgoA1 ASN 44 HA 0.18 0.18 0.40 -0.75 4.76 4.76 3dgoA1 ASN 44 HB2 0.24 0.19 0.15 -0.04 2.88 3.42 3dgoA1 ASN 44 HB3 0.20 -0.09 0.07 -0.04 2.79 2.93 3dgoA1 ASN 44 HD21 0.11 -0.05 -0.24 -0.04 7.03 6.81 3dgoA1 ASN 44 HD22 0.19 0.23 -0.38 -0.04 7.74 7.74 3dgoA1 MET 45 H 0.19 0.12 -0.11 -0.55 8.47 8.12 3dgoA1 MET 45 HA 0.10 0.07 1.00 -0.75 4.52 4.93 3dgoA1 MET 45 HB2 0.22 0.03 -0.01 -0.04 2.15 2.34 3dgoA1 MET 45 HB3 0.15 -0.10 -0.00 -0.04 2.03 2.04 3dgoA1 MET 45 HG2 0.07 -0.10 -0.13 -0.04 2.63 2.44 3dgoA1 MET 45 HG3 0.22 0.13 -0.31 -0.04 2.56 2.56 3dgoA1 MET 45 HE3 0.53 0.02 -0.20 -0.04 2.10 2.41 3dgoA1 CYS 46 H 0.08 0.04 0.13 -0.55 8.50 8.20 3dgoA1 CYS 46 HA 0.12 0.17 0.62 -0.75 4.58 4.73 3dgoA1 CYS 46 HB2 0.07 0.01 0.18 -0.04 2.97 3.20 3dgoA1 CYS 46 HB3 0.07 0.32 0.05 -0.04 2.97 3.37 3dgoA1 LYS 47 H 0.06 0.25 0.17 -0.55 8.42 8.34 3dgoA1 LYS 47 HA 0.06 0.15 0.44 -0.75 4.32 4.22 3dgoA1 LYS 47 HB2 -0.03 0.06 0.14 -0.04 1.87 2.01 3dgoA1 LYS 47 HB3 0.02 0.02 0.16 -0.04 1.79 1.95 3dgoA1 LYS 47 HG2 0.03 0.01 -0.12 -0.04 1.46 1.34 3dgoA1 LYS 47 HG3 0.07 -0.06 0.11 -0.04 1.46 1.55 3dgoA1 LYS 47 HD2 -0.02 0.03 0.03 -0.04 1.69 1.68 3dgoA1 LYS 47 HD3 -0.00 0.02 0.01 -0.04 1.68 1.67 3dgoA1 LYS 47 HE2 -0.10 -0.02 0.06 -0.04 2.99 2.89 3dgoA1 LYS 47 HE3 -0.10 0.04 0.03 -0.04 2.99 2.93 3dgoA1 THR 48 H 0.05 0.09 -0.11 -0.55 8.28 7.77 3dgoA1 THR 48 HA 0.04 0.13 0.33 -0.75 4.39 4.13 3dgoA1 THR 48 HB 0.04 -0.08 0.09 -0.04 4.32 4.33 3dgoA1 THR 48 HG23 0.02 0.03 -0.09 -0.04 1.22 1.14 3dgoA1 CYS 49 H 0.06 0.03 -0.16 -0.55 8.50 7.88 3dgoA1 CYS 49 HA 0.04 0.13 0.48 -0.75 4.58 4.48 3dgoA1 CYS 49 HB2 0.08 -0.05 0.06 -0.04 2.97 3.01 3dgoA1 CYS 49 HB3 0.06 0.07 -0.04 -0.04 2.97 3.02 3dgoA1 PHE 50 H 0.20 0.41 -0.37 -0.55 8.34 8.03 3dgoA1 PHE 50 HA 0.06 0.03 0.43 -0.75 4.62 4.38 3dgoA1 PHE 50 HB2 -0.03 0.00 0.02 -0.04 3.15 3.10 3dgoA1 PHE 50 HB3 -0.07 0.08 0.14 -0.04 3.06 3.17 3dgoA1 PHE 50 HD2 -0.13 -0.01 -0.04 -0.04 7.28 7.06 3dgoA1 PHE 50 HE2 -0.59 -0.00 -0.03 -0.04 7.38 6.71 3dgoA1 PHE 50 HZ -0.26 0.02 -0.04 -0.04 7.32 7.00 3dgoA1 ASN 51 H 0.09 0.70 0.03 -0.55 8.53 8.79 3dgoA1 ASN 51 HA -0.23 0.01 0.41 -0.75 4.76 4.19 3dgoA1 ASN 51 HB2 -0.00 0.06 0.17 -0.04 2.88 3.06 3dgoA1 ASN 51 HB3 -0.04 -0.02 0.05 -0.04 2.79 2.75 3dgoA1 ASN 51 HD21 0.03 -0.05 -0.00 -0.04 7.03 6.97 3dgoA1 ASN 51 HD22 0.02 -0.03 -0.02 -0.04 7.74 7.66 3dgoA1 ASN 52 H -0.01 0.48 -0.27 -0.55 8.53 8.18 3dgoA1 ASN 52 HA -0.03 -0.00 0.36 -0.75 4.76 4.34 3dgoA1 ASN 52 HB2 0.00 0.00 0.11 -0.04 2.88 2.95 3dgoA1 ASN 52 HB3 0.01 0.06 0.20 -0.04 2.79 3.03 3dgoA1 ASN 52 HD21 0.02 -0.00 -0.08 -0.04 7.03 6.92 3dgoA1 ASN 52 HD22 0.02 0.02 -0.04 -0.04 7.74 7.70 3dgoA1 SER 53 H -0.02 0.57 -0.10 -0.55 8.46 8.37 3dgoA1 SER 53 HA 0.02 -0.06 0.36 -0.75 4.49 4.06 3dgoA1 SER 53 HB2 0.10 0.16 0.18 -0.04 3.95 4.35 3dgoA1 SER 53 HB3 0.13 -0.01 0.15 -0.04 3.93 4.16 3dgoA1 ILE 54 H -0.21 0.46 -0.22 -0.55 8.25 7.74 3dgoA1 ILE 54 HA -0.05 -0.00 0.45 -0.75 4.18 3.82 3dgoA1 ILE 54 HB -0.17 0.18 0.18 -0.04 1.89 2.04 3dgoA1 ILE 54 HG12 -0.71 0.18 0.04 -0.04 1.49 0.96 3dgoA1 ILE 54 HG13 -0.40 -0.06 0.01 -0.04 1.21 0.72 3dgoA1 ILE 54 HG23 -0.07 -0.02 -0.09 -0.04 0.93 0.71 3dgoA1 ILE 54 HD13 -0.14 -0.02 -0.04 -0.04 0.88 0.64 3dgoA1 ASP 55 H -0.07 0.43 0.02 -0.55 8.40 8.23 3dgoA1 ASP 55 HA -0.03 0.01 0.48 -0.75 4.63 4.34 3dgoA1 ASP 55 HB2 -0.03 0.13 0.18 -0.04 2.71 2.95 3dgoA1 ASP 55 HB3 -0.02 -0.05 0.05 -0.04 2.70 2.64 3dgoA1 ILE 56 H -0.02 0.43 -0.21 -0.55 8.25 7.90 3dgoA1 ILE 56 HA -0.01 0.15 0.70 -0.75 4.18 4.27 3dgoA1 ILE 56 HB -0.00 -0.03 0.10 -0.04 1.89 1.91 3dgoA1 ILE 56 HG12 0.00 0.09 0.06 -0.04 1.49 1.60 3dgoA1 ILE 56 HG13 0.00 -0.04 -0.18 -0.04 1.21 0.95 3dgoA1 ILE 56 HG23 -0.00 0.04 -0.06 -0.04 0.93 0.86 3dgoA1 ILE 56 HD13 0.03 -0.03 -0.07 -0.04 0.88 0.77 3dgoA1 GLY 57 H -0.03 0.36 -0.31 -0.55 8.43 7.91 3dgoA1 GLY 57 HA2 -0.03 0.03 0.31 -0.51 4.01 3.82 3dgoA1 GLY 57 HA3 -0.02 0.05 0.52 -0.51 4.01 4.04 3dgoA1 ASP 58 H -0.04 0.61 0.11 -0.55 8.40 8.53 3dgoA1 ASP 58 HA -0.08 0.19 1.05 -0.75 4.63 5.04 3dgoA1 ASP 58 HB2 -0.01 0.11 -0.10 -0.04 2.71 2.67 3dgoA1 ASP 58 HB3 0.01 -0.04 0.11 -0.04 2.70 2.74 3dgoA1 ASP 59 H -0.17 0.24 0.12 -0.55 8.40 8.04 3dgoA1 ASP 59 HA -1.17 0.20 0.81 -0.75 4.63 3.72 3dgoA1 ASP 59 HB2 -0.32 -0.00 0.09 -0.04 2.71 2.44 3dgoA1 ASP 59 HB3 -0.21 0.05 -0.09 -0.04 2.70 2.40 3dgoA1 THR 60 H -0.21 0.09 -0.20 -0.55 8.28 7.41 3dgoA1 THR 60 HA -0.21 0.08 0.25 -0.75 4.39 3.75 3dgoA1 THR 60 HB -0.66 -0.03 -0.03 -0.04 4.32 3.56 3dgoA1 THR 60 HG23 -0.66 0.02 -0.11 -0.04 1.22 0.43 3dgoA1 TYR 61 H 0.01 0.05 -0.34 -0.55 8.29 7.46 3dgoA1 TYR 61 HA 0.09 0.27 0.71 -0.75 4.56 4.87 3dgoA1 TYR 61 HB2 0.15 -0.04 -0.09 -0.04 3.06 3.04 3dgoA1 TYR 61 HB3 0.13 -0.03 -0.00 -0.04 2.98 3.04 3dgoA1 TYR 61 HD2 0.05 0.01 -0.09 -0.04 7.15 7.08 3dgoA1 TYR 61 HE2 0.03 0.02 -0.06 -0.04 6.85 6.80 3dgoA1 HIS 62 H 0.19 0.33 -0.36 -0.55 8.41 8.02 3dgoA1 HIS 62 HA 0.27 -0.06 0.44 -0.75 4.63 4.53 3dgoA1 HIS 62 HB2 0.12 0.20 0.13 -0.04 3.26 3.68 3dgoA1 HIS 62 HB3 0.20 -0.03 -0.02 -0.04 3.20 3.30 3dgoA1 HIS 62 HD2 0.29 -0.11 -0.16 -0.04 6.97 6.95 3dgoA1 HIS 62 HE1 -0.05 0.01 -0.10 -0.04 7.75 7.57 3dgoA1 GLY 63 H 0.25 0.14 0.29 -0.55 8.43 8.57 3dgoA1 GLY 63 HA2 0.19 -0.00 0.29 -0.51 4.01 3.97 3dgoA1 GLY 63 HA3 0.10 0.22 0.69 -0.51 4.01 4.51 3dgoA1 HIS 64 H -0.23 0.36 0.24 -0.55 8.41 8.23 3dgoA1 HIS 64 HA 0.04 0.25 0.74 -0.75 4.63 4.91 3dgoA1 HIS 64 HB2 -0.30 0.03 -0.18 -0.04 3.26 2.77 3dgoA1 HIS 64 HB3 -0.16 0.00 -0.31 -0.04 3.20 2.69 3dgoA1 HIS 64 HD2 -0.13 -0.05 -0.36 -0.04 6.97 6.39 3dgoA1 HIS 64 HE1 0.02 0.02 -0.07 -0.04 7.75 7.68 3dgoA1 VAL 65 H 0.11 0.64 0.23 -0.55 8.24 8.66 3dgoA1 VAL 65 HA -0.17 0.09 0.71 -0.75 4.13 4.01 3dgoA1 VAL 65 HB 0.20 0.04 0.11 -0.04 2.12 2.43 3dgoA1 VAL 65 HG13 -0.57 0.01 -0.05 -0.04 0.97 0.32 3dgoA1 VAL 65 HG23 0.00 0.00 -0.15 -0.04 0.95 0.77 3dgoA1 ASP 66 H -0.19 0.15 0.12 -0.55 8.40 7.94 3dgoA1 ASP 66 HA 0.04 0.30 0.99 -0.75 4.63 5.20 3dgoA1 ASP 66 HB2 -0.12 -0.00 0.04 -0.04 2.71 2.59 3dgoA1 ASP 66 HB3 0.00 -0.02 -0.14 -0.04 2.70 2.50 3dgoA1 TRP 67 H 0.27 0.47 0.26 -0.55 7.97 8.42 3dgoA1 TRP 67 HA 0.03 0.14 0.88 -0.75 4.62 4.92 3dgoA1 TRP 67 HB2 -0.01 -0.04 0.13 -0.04 3.23 3.27 3dgoA1 TRP 67 HB3 -0.02 0.09 -0.07 -0.04 3.23 3.19 3dgoA1 TRP 67 HD1 0.02 0.12 -0.03 -0.04 7.22 7.28 3dgoA1 TRP 67 HE1 0.03 0.04 -0.09 -0.04 10.20 10.14 3dgoA1 TRP 67 HE3 -0.04 0.00 -0.00 -0.04 7.59 7.51 3dgoA1 TRP 67 HZ2 -0.01 0.03 -0.06 -0.04 7.44 7.37 3dgoA1 TRP 67 HZ3 -0.13 -0.02 -0.02 -0.04 7.13 6.92 3dgoA1 TRP 67 HH2 -0.08 -0.00 -0.03 -0.04 7.19 7.03 3dgoA1 LEU 68 H 0.14 0.17 0.13 -0.55 8.37 8.27 3dgoA1 LEU 68 HA -0.37 0.07 0.66 -0.75 4.35 3.95 3dgoA1 LEU 68 HB2 -0.01 -0.02 0.09 -0.04 1.64 1.65 3dgoA1 LEU 68 HB3 0.04 0.06 0.13 -0.04 1.64 1.83 3dgoA1 LEU 68 HG 0.00 -0.13 -0.14 -0.04 1.64 1.33 3dgoA1 LEU 68 HD13 -0.10 0.03 0.03 -0.04 0.93 0.84 3dgoA1 LEU 68 HD23 0.05 0.01 -0.20 -0.04 0.89 0.72 3dgoA1 MET 69 H -0.30 0.57 0.38 -0.55 8.47 8.57 3dgoA1 MET 69 HA -0.17 0.14 0.42 -0.75 4.52 4.16 3dgoA1 MET 69 HB2 -0.59 0.10 0.07 -0.04 2.15 1.69 3dgoA1 MET 69 HB3 -0.51 -0.05 0.07 -0.04 2.03 1.50 3dgoA1 MET 69 HG2 -0.14 0.02 -0.07 -0.04 2.63 2.40 3dgoA1 MET 69 HG3 -0.12 -0.02 -0.08 -0.04 2.56 2.30 3dgoA1 MET 69 HE3 -0.04 0.01 -0.35 -0.04 2.10 1.67 3dgoA1 TYR 70 H -0.11 0.07 -0.26 -0.55 8.29 7.44 3dgoA1 TYR 70 HA 0.00 0.14 0.84 -0.75 4.56 4.78 3dgoA1 TYR 70 HB2 -0.02 0.10 -0.01 -0.04 3.06 3.08 3dgoA1 TYR 70 HB3 -0.00 -0.13 0.12 -0.04 2.98 2.93 3dgoA1 TYR 70 HD2 -0.03 -0.02 0.03 -0.04 7.15 7.09 3dgoA1 TYR 70 HE2 -0.02 0.00 0.01 -0.04 6.85 6.81 3dgoA1 ALA 71 H 0.16 0.05 0.13 -0.55 8.40 8.19 3dgoA1 ALA 71 HA 0.08 0.19 0.49 -0.75 4.34 4.35 3dgoA1 ALA 71 HB3 0.07 0.02 -0.14 -0.04 1.41 1.32 3dgoA1 ASP 72 H 0.10 0.03 -0.07 -0.55 8.40 7.91 3dgoA1 ASP 72 HA 0.04 0.24 1.00 -0.75 4.63 5.16 3dgoA1 ASP 72 HB2 0.03 -0.08 -0.06 -0.04 2.71 2.55 3dgoA1 ASP 72 HB3 0.01 -0.01 0.05 -0.04 2.70 2.72 3dgoA1 SER 73 H 0.03 0.12 0.03 -0.55 8.46 8.10 3dgoA1 SER 73 HA 0.05 0.23 0.55 -0.75 4.49 4.56 3dgoA1 SER 73 HB2 0.04 0.02 0.05 -0.04 3.95 4.02 3dgoA1 SER 73 HB3 0.05 0.03 -0.03 -0.04 3.93 3.94