============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 16 1.000 7.450 12.193 0.280 -99.200 -91.000 PHE 23 1.000 -3.650 13.627 -1.523 -99.200 -91.000 TYR 24 0.840 -5.720 21.953 -5.243 -99.200 -91.000 PHE 25 1.000 -6.610 13.197 -4.950 -99.200 -91.000 TYR 31 0.840 -11.187 17.577 -4.207 -99.200 -91.000 PHE 49 1.000 5.220 9.633 -16.953 -99.200 -91.000 TYR 60 0.840 1.727 18.673 -8.147 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3gf1A9 GLY 1 HA2 0.04 -0.16 0.11 -0.51 4.01 3.49 3gf1A9 GLY 1 HA3 0.03 -0.05 0.05 -0.51 4.01 3.54 3gf1A9 PRO 2 HA 0.05 0.13 0.24 -0.51 4.44 4.35 3gf1A9 PRO 2 HB2 0.05 -0.02 0.04 -0.04 2.28 2.31 3gf1A9 PRO 2 HB3 0.05 -0.05 0.12 -0.04 2.02 2.10 3gf1A9 PRO 2 HG2 0.03 0.00 0.11 -0.04 2.03 2.13 3gf1A9 PRO 2 HG3 0.03 -0.04 0.07 -0.04 2.03 2.04 3gf1A9 PRO 2 HD2 0.03 0.09 -0.11 -0.04 3.68 3.65 3gf1A9 PRO 2 HD3 0.03 0.04 0.13 -0.04 3.65 3.81 3gf1A9 GLU 3 H 0.03 0.54 -0.02 -0.55 8.60 8.60 3gf1A9 GLU 3 HA 0.01 -0.10 0.29 -0.75 4.29 3.74 3gf1A9 GLU 3 HB2 0.02 -0.13 -0.02 -0.04 2.09 1.92 3gf1A9 GLU 3 HB3 0.03 0.14 0.24 -0.04 1.99 2.36 3gf1A9 GLU 3 HG2 0.04 0.00 -0.09 -0.04 2.34 2.25 3gf1A9 GLU 3 HG3 0.04 0.44 -0.21 -0.04 2.34 2.57 3gf1A9 THR 4 H -0.02 0.11 0.00 -0.55 8.28 7.82 3gf1A9 THR 4 HA -0.15 0.42 0.69 -0.75 4.39 4.60 3gf1A9 THR 4 HB -0.13 -0.07 0.08 -0.04 4.32 4.16 3gf1A9 THR 4 HG23 -0.13 0.06 0.06 -0.04 1.22 1.17 3gf1A9 LEU 5 H -0.06 0.34 -0.42 -0.55 8.37 7.68 3gf1A9 LEU 5 HA -0.04 0.11 0.65 -0.75 4.35 4.32 3gf1A9 LEU 5 HB2 -0.03 0.02 -0.04 -0.04 1.64 1.55 3gf1A9 LEU 5 HB3 -0.03 0.00 -0.24 -0.04 1.64 1.33 3gf1A9 LEU 5 HG 0.00 0.01 -0.28 -0.04 1.64 1.34 3gf1A9 LEU 5 HD13 0.04 0.03 -0.07 -0.04 0.93 0.89 3gf1A9 LEU 5 HD23 0.02 0.00 0.01 -0.04 0.89 0.89 3gf1A9 CYS 6 H -0.05 0.22 -0.03 -0.55 8.50 8.08 3gf1A9 CYS 6 HA -0.08 0.17 0.79 -0.75 4.58 4.71 3gf1A9 CYS 6 HB2 -0.09 0.02 -0.01 -0.04 2.97 2.86 3gf1A9 CYS 6 HB3 -0.10 -0.02 0.04 -0.04 2.97 2.84 3gf1A9 GLY 7 H -0.04 0.20 0.15 -0.55 8.43 8.20 3gf1A9 GLY 7 HA2 -0.01 0.10 0.34 -0.51 4.01 3.93 3gf1A9 GLY 7 HA3 -0.02 0.08 0.37 -0.51 4.01 3.93 3gf1A9 ALA 8 H -0.00 0.17 0.17 -0.55 8.40 8.20 3gf1A9 ALA 8 HA 0.01 0.05 0.49 -0.75 4.34 4.14 3gf1A9 ALA 8 HB3 0.01 0.03 0.15 -0.04 1.41 1.56 3gf1A9 GLU 9 H -0.01 0.35 -0.11 -0.55 8.60 8.29 3gf1A9 GLU 9 HA -0.00 0.02 0.17 -0.75 4.29 3.72 3gf1A9 GLU 9 HB2 -0.01 0.23 0.13 -0.04 2.09 2.39 3gf1A9 GLU 9 HB3 -0.01 -0.01 0.01 -0.04 1.99 1.93 3gf1A9 GLU 9 HG2 0.01 -0.07 -0.01 -0.04 2.34 2.23 3gf1A9 GLU 9 HG3 0.01 0.06 0.04 -0.04 2.34 2.40 3gf1A9 LEU 10 H -0.02 0.36 -0.95 -0.55 8.37 7.21 3gf1A9 LEU 10 HA -0.04 0.12 0.26 -0.75 4.35 3.93 3gf1A9 LEU 10 HB2 -0.02 0.06 0.15 -0.04 1.64 1.80 3gf1A9 LEU 10 HB3 -0.03 -0.19 0.04 -0.04 1.64 1.42 3gf1A9 LEU 10 HG 0.01 0.11 0.04 -0.04 1.64 1.76 3gf1A9 LEU 10 HD13 0.05 -0.01 -0.14 -0.04 0.93 0.79 3gf1A9 LEU 10 HD23 -0.01 -0.09 0.13 -0.04 0.89 0.88 3gf1A9 VAL 11 H 0.01 0.36 -0.10 -0.55 8.24 7.95 3gf1A9 VAL 11 HA 0.08 0.02 0.32 -0.75 4.13 3.78 3gf1A9 VAL 11 HB 0.03 0.13 0.20 -0.04 2.12 2.43 3gf1A9 VAL 11 HG13 0.07 -0.00 -0.05 -0.04 0.97 0.95 3gf1A9 VAL 11 HG23 0.03 0.02 0.00 -0.04 0.95 0.96 3gf1A9 ASP 12 H -0.00 0.65 -0.04 -0.55 8.40 8.46 3gf1A9 ASP 12 HA 0.02 -0.01 0.24 -0.75 4.63 4.13 3gf1A9 ASP 12 HB2 0.01 0.03 0.00 -0.04 2.71 2.71 3gf1A9 ASP 12 HB3 0.07 0.00 -0.05 -0.04 2.70 2.68 3gf1A9 ALA 13 H -0.16 0.60 -0.23 -0.55 8.40 8.07 3gf1A9 ALA 13 HA -1.45 -0.02 0.29 -0.75 4.34 2.40 3gf1A9 ALA 13 HB3 -0.25 0.01 0.07 -0.04 1.41 1.20 3gf1A9 LEU 14 H -0.17 0.51 -0.01 -0.55 8.37 8.15 3gf1A9 LEU 14 HA -0.22 -0.03 0.43 -0.75 4.35 3.77 3gf1A9 LEU 14 HB2 0.11 0.14 0.21 -0.04 1.64 2.05 3gf1A9 LEU 14 HB3 0.25 -0.05 0.07 -0.04 1.64 1.87 3gf1A9 LEU 14 HG 0.02 -0.02 0.08 -0.04 1.64 1.68 3gf1A9 LEU 14 HD13 0.21 -0.01 -0.06 -0.04 0.93 1.03 3gf1A9 LEU 14 HD23 0.06 -0.00 0.04 -0.04 0.89 0.95 3gf1A9 GLN 15 H -0.03 0.79 -0.01 -0.55 8.47 8.67 3gf1A9 GLN 15 HE21 0.09 -0.00 -0.12 -0.04 6.97 6.90 3gf1A9 GLN 15 HE22 0.43 0.02 -0.17 -0.04 7.69 7.93 3gf1A9 GLN 15 HA -0.08 -0.12 0.14 -0.75 4.36 3.55 3gf1A9 GLN 15 HB2 0.06 0.24 0.06 -0.04 2.15 2.47 3gf1A9 GLN 15 HB3 0.05 0.03 0.01 -0.04 2.02 2.07 3gf1A9 GLN 15 HG2 0.09 -0.02 -0.05 -0.04 2.40 2.38 3gf1A9 GLN 15 HG3 0.06 -0.03 -0.01 -0.04 2.39 2.38 3gf1A9 PHE 16 H -0.04 0.62 -0.10 -0.55 8.34 8.27 3gf1A9 PHE 16 HA -0.03 0.01 0.35 -0.75 4.62 4.19 3gf1A9 PHE 16 HB2 -0.02 -0.05 0.09 -0.04 3.15 3.13 3gf1A9 PHE 16 HB3 -0.01 -0.03 0.07 -0.04 3.06 3.05 3gf1A9 PHE 16 HD2 -0.03 -0.00 -0.28 -0.04 7.28 6.93 3gf1A9 PHE 16 HE2 -0.02 -0.12 -0.09 -0.04 7.38 7.12 3gf1A9 PHE 16 HZ -0.01 -0.06 -0.04 -0.04 7.32 7.17 3gf1A9 VAL 17 H 0.03 0.40 -0.11 -0.55 8.24 8.01 3gf1A9 VAL 17 HA 0.04 0.11 0.78 -0.75 4.13 4.30 3gf1A9 VAL 17 HB -0.16 0.16 0.25 -0.04 2.12 2.33 3gf1A9 VAL 17 HG13 -0.13 -0.01 -0.05 -0.04 0.97 0.74 3gf1A9 VAL 17 HG23 0.13 0.00 -0.07 -0.04 0.95 0.97 3gf1A9 CYS 18 H -0.27 0.72 0.13 -0.55 8.50 8.52 3gf1A9 CYS 18 HA -0.34 0.05 -0.04 -0.75 4.58 3.50 3gf1A9 CYS 18 HB2 -0.97 -0.08 -0.22 -0.04 2.97 1.66 3gf1A9 CYS 18 HB3 -1.56 0.03 -0.26 -0.04 2.97 1.13 3gf1A9 GLY 19 H -0.10 0.71 -0.08 -0.55 8.43 8.42 3gf1A9 GLY 19 HA2 -0.00 -0.04 0.42 -0.51 4.01 3.88 3gf1A9 GLY 19 HA3 -0.00 0.05 0.25 -0.51 4.01 3.80 3gf1A9 ASP 20 H -0.04 0.37 -0.13 -0.55 8.40 8.05 3gf1A9 ASP 20 HA -0.02 0.14 0.84 -0.75 4.63 4.84 3gf1A9 ASP 20 HB2 -0.02 -0.04 0.06 -0.04 2.71 2.67 3gf1A9 ASP 20 HB3 -0.01 -0.05 0.07 -0.04 2.70 2.67 3gf1A9 ARG 21 H -0.09 0.52 0.04 -0.55 8.46 8.38 3gf1A9 ARG 21 HA -0.05 0.06 0.46 -0.75 4.34 4.06 3gf1A9 ARG 21 HB2 -0.11 0.04 -0.14 -0.04 1.90 1.66 3gf1A9 ARG 21 HB3 -0.11 0.33 -0.04 -0.04 1.80 1.93 3gf1A9 ARG 21 HG2 -0.05 0.08 -0.27 -0.04 1.67 1.38 3gf1A9 ARG 21 HG3 -0.04 -0.08 -0.09 -0.04 1.67 1.41 3gf1A9 ARG 21 HD2 -0.04 -0.04 0.06 -0.04 3.22 3.17 3gf1A9 ARG 21 HD3 -0.07 -0.03 0.01 -0.04 3.22 3.09 3gf1A9 GLY 22 H -0.11 0.41 -0.22 -0.55 8.43 7.96 3gf1A9 GLY 22 HA2 -0.00 0.01 0.25 -0.51 4.01 3.75 3gf1A9 GLY 22 HA3 0.01 0.07 0.47 -0.51 4.01 4.05 3gf1A9 PHE 23 H 0.22 0.14 0.09 -0.55 8.34 8.23 3gf1A9 PHE 23 HA -0.18 0.29 -0.08 -0.75 4.62 3.89 3gf1A9 PHE 23 HB2 -0.09 -0.06 -0.07 -0.04 3.15 2.90 3gf1A9 PHE 23 HB3 -0.72 -0.05 -0.32 -0.04 3.06 1.93 3gf1A9 PHE 23 HD2 -0.36 0.08 -0.10 -0.04 7.28 6.86 3gf1A9 PHE 23 HE2 -0.10 -0.02 -0.08 -0.04 7.38 7.15 3gf1A9 PHE 23 HZ -0.01 -0.04 -0.08 -0.04 7.32 7.14 3gf1A9 TYR 24 H -0.09 0.96 -0.03 -0.55 8.29 8.57 3gf1A9 TYR 24 HA -0.41 0.00 0.63 -0.75 4.56 4.03 3gf1A9 TYR 24 HB2 -0.20 -0.06 0.08 -0.04 3.06 2.84 3gf1A9 TYR 24 HB3 -0.02 0.02 -0.09 -0.04 2.98 2.84 3gf1A9 TYR 24 HD2 -0.11 -0.08 -0.07 -0.04 7.15 6.85 3gf1A9 TYR 24 HE2 -0.04 0.09 -0.09 -0.04 6.85 6.77 3gf1A9 PHE 25 H -0.47 0.11 -0.04 -0.55 8.34 7.38 3gf1A9 PHE 25 HA -0.28 0.21 0.78 -0.75 4.62 4.58 3gf1A9 PHE 25 HB2 -0.05 -0.06 0.19 -0.04 3.15 3.19 3gf1A9 PHE 25 HB3 -0.11 0.01 0.10 -0.04 3.06 3.02 3gf1A9 PHE 25 HD2 0.02 0.00 0.04 -0.04 7.28 7.30 3gf1A9 PHE 25 HE2 -0.36 -0.02 -0.03 -0.04 7.38 6.94 3gf1A9 PHE 25 HZ -0.96 -0.01 -0.03 -0.04 7.32 6.27 3gf1A9 ASN 26 H -0.55 0.67 0.28 -0.55 8.53 8.38 3gf1A9 ASN 26 HD21 0.33 0.19 -0.10 -0.04 7.03 7.41 3gf1A9 ASN 26 HD22 0.15 -0.17 -0.05 -0.04 7.74 7.63 3gf1A9 ASN 26 HA -0.08 0.15 0.08 -0.75 4.76 4.15 3gf1A9 ASN 26 HB2 -0.59 0.21 0.10 -0.04 2.88 2.55 3gf1A9 ASN 26 HB3 -0.15 -0.04 0.13 -0.04 2.79 2.69 3gf1A9 LYS 27 H 0.00 0.74 0.01 -0.55 8.42 8.61 3gf1A9 LYS 27 HA 0.00 0.02 0.61 -0.75 4.32 4.20 3gf1A9 LYS 27 HB2 0.01 0.00 0.06 -0.04 1.87 1.90 3gf1A9 LYS 27 HB3 0.01 -0.04 0.02 -0.04 1.79 1.74 3gf1A9 LYS 27 HG2 0.03 0.34 0.14 -0.04 1.46 1.93 3gf1A9 LYS 27 HG3 0.02 0.03 0.08 -0.04 1.46 1.54 3gf1A9 LYS 27 HD2 0.04 0.04 0.03 -0.04 1.69 1.76 3gf1A9 LYS 27 HD3 0.02 -0.03 0.02 -0.04 1.68 1.64 3gf1A9 LYS 27 HE2 0.07 -0.04 0.02 -0.04 2.99 2.99 3gf1A9 LYS 27 HE3 0.04 -0.01 -0.07 -0.04 2.99 2.90 3gf1A9 PRO 28 HA 0.01 0.20 -0.30 -0.51 4.44 3.84 3gf1A9 PRO 28 HB2 0.01 -0.01 0.21 -0.04 2.28 2.44 3gf1A9 PRO 28 HB3 -0.00 0.09 0.19 -0.04 2.02 2.25 3gf1A9 PRO 28 HG2 0.01 0.04 0.04 -0.04 2.03 2.08 3gf1A9 PRO 28 HG3 0.00 0.02 0.04 -0.04 2.03 2.05 3gf1A9 PRO 28 HD2 0.01 0.07 0.05 -0.04 3.68 3.77 3gf1A9 PRO 28 HD3 -0.00 0.14 -0.33 -0.04 3.65 3.41 3gf1A9 THR 29 H 0.03 0.03 -0.33 -0.55 8.28 7.46 3gf1A9 THR 29 HA 0.07 0.11 -0.06 -0.75 4.39 3.75 3gf1A9 THR 29 HB 0.06 -0.01 -0.95 -0.04 4.32 3.38 3gf1A9 THR 29 HG23 0.04 0.03 -0.29 -0.04 1.22 0.95 3gf1A9 GLY 30 H 0.14 0.79 -0.02 -0.55 8.43 8.80 3gf1A9 GLY 30 HA2 0.00 0.07 0.45 -0.51 4.01 4.03 3gf1A9 GLY 30 HA3 0.29 0.15 0.29 -0.51 4.01 4.23 3gf1A9 TYR 31 H -0.34 0.25 0.05 -0.55 8.29 7.70 3gf1A9 TYR 31 HA 0.09 0.03 0.38 -0.75 4.56 4.30 3gf1A9 TYR 31 HB2 0.10 0.02 0.11 -0.04 3.06 3.25 3gf1A9 TYR 31 HB3 0.07 -0.00 0.17 -0.04 2.98 3.17 3gf1A9 TYR 31 HD2 0.12 0.02 0.08 -0.04 7.15 7.32 3gf1A9 TYR 31 HE2 0.25 0.07 0.11 -0.04 6.85 7.23 3gf1A9 GLY 32 H 0.12 0.19 -0.20 -0.55 8.43 8.00 3gf1A9 GLY 32 HA2 0.07 -0.00 0.28 -0.51 4.01 3.84 3gf1A9 GLY 32 HA3 0.08 0.07 0.26 -0.51 4.01 3.91 3gf1A9 SER 33 H 0.09 0.59 0.20 -0.55 8.46 8.80 3gf1A9 SER 33 HA 0.05 0.15 0.49 -0.75 4.49 4.42 3gf1A9 SER 33 HB2 0.04 -0.04 -0.02 -0.04 3.95 3.90 3gf1A9 SER 33 HB3 0.05 0.06 0.07 -0.04 3.93 4.08 3gf1A9 SER 34 H 0.09 0.77 -0.04 -0.55 8.46 8.74 3gf1A9 SER 34 HA 0.04 0.06 0.37 -0.75 4.49 4.21 3gf1A9 SER 34 HB2 0.06 -0.03 0.09 -0.04 3.95 4.02 3gf1A9 SER 34 HB3 0.09 0.09 0.18 -0.04 3.93 4.25 3gf1A9 SER 35 H 0.04 0.46 0.30 -0.55 8.46 8.71 3gf1A9 SER 35 HA 0.04 0.05 0.46 -0.75 4.49 4.28 3gf1A9 SER 35 HB2 0.02 0.03 -0.03 -0.04 3.95 3.92 3gf1A9 SER 35 HB3 0.02 0.06 -0.34 -0.04 3.93 3.63 3gf1A9 ARG 36 H 0.04 0.20 0.16 -0.55 8.46 8.30 3gf1A9 ARG 36 HA 0.08 0.03 0.58 -0.75 4.34 4.28 3gf1A9 ARG 36 HB2 0.03 0.24 0.11 -0.04 1.90 2.24 3gf1A9 ARG 36 HB3 0.03 -0.03 0.24 -0.04 1.80 2.00 3gf1A9 ARG 36 HG2 0.04 0.12 -0.05 -0.04 1.67 1.74 3gf1A9 ARG 36 HG3 0.02 -0.14 -0.28 -0.04 1.67 1.22 3gf1A9 ARG 36 HD2 -0.01 0.32 0.10 -0.04 3.22 3.59 3gf1A9 ARG 36 HD3 0.01 -0.02 0.07 -0.04 3.22 3.23 3gf1A9 ARG 37 H 0.11 0.52 -0.47 -0.55 8.46 8.07 3gf1A9 ARG 37 HA 0.05 0.05 0.42 -0.75 4.34 4.11 3gf1A9 ARG 37 HB2 -0.03 0.02 0.14 -0.04 1.90 2.00 3gf1A9 ARG 37 HB3 -0.01 -0.08 -0.01 -0.04 1.80 1.66 3gf1A9 ARG 37 HG2 0.10 0.22 0.12 -0.04 1.67 2.07 3gf1A9 ARG 37 HG3 -0.09 0.07 0.09 -0.04 1.67 1.70 3gf1A9 ARG 37 HD2 -0.28 -0.02 0.02 -0.04 3.22 2.90 3gf1A9 ARG 37 HD3 -0.08 -0.10 -0.04 -0.04 3.22 2.97 3gf1A9 ALA 38 H 0.09 0.67 -0.46 -0.55 8.40 8.15 3gf1A9 ALA 38 HA 0.15 0.08 0.39 -0.75 4.34 4.20 3gf1A9 ALA 38 HB3 0.25 0.10 -0.49 -0.04 1.41 1.23 3gf1A9 PRO 39 HA -0.00 0.08 0.61 -0.51 4.44 4.62 3gf1A9 PRO 39 HB2 -0.01 -0.00 0.06 -0.04 2.28 2.29 3gf1A9 PRO 39 HB3 0.02 0.05 0.07 -0.04 2.02 2.12 3gf1A9 PRO 39 HG2 0.12 0.02 0.10 -0.04 2.03 2.24 3gf1A9 PRO 39 HG3 0.08 0.04 -0.06 -0.04 2.03 2.06 3gf1A9 PRO 39 HD2 0.18 0.11 0.03 -0.04 3.68 3.96 3gf1A9 PRO 39 HD3 0.08 0.15 -0.10 -0.04 3.65 3.74 3gf1A9 GLN 40 H -0.04 0.33 -0.23 -0.55 8.47 8.00 3gf1A9 GLN 40 HE21 -0.03 0.58 0.18 -0.04 6.97 7.67 3gf1A9 GLN 40 HE22 0.08 0.06 0.12 -0.04 7.69 7.92 3gf1A9 GLN 40 HA -0.26 0.04 0.68 -0.75 4.36 4.07 3gf1A9 GLN 40 HB2 -0.02 0.04 -0.42 -0.04 2.15 1.71 3gf1A9 GLN 40 HB3 -0.01 0.04 -0.11 -0.04 2.02 1.90 3gf1A9 GLN 40 HG2 -0.03 -0.09 -0.32 -0.04 2.40 1.92 3gf1A9 GLN 40 HG3 -0.06 0.15 -0.21 -0.04 2.39 2.22 3gf1A9 THR 41 H -0.13 0.19 -0.14 -0.55 8.28 7.65 3gf1A9 THR 41 HA -0.05 0.20 0.73 -0.75 4.39 4.52 3gf1A9 THR 41 HB -0.05 0.01 -0.06 -0.04 4.32 4.18 3gf1A9 THR 41 HG23 -0.05 0.02 -0.03 -0.04 1.22 1.11 3gf1A9 GLY 42 H -0.11 -0.03 -0.35 -0.55 8.43 7.40 3gf1A9 GLY 42 HA2 -0.03 0.27 0.24 -0.51 4.01 3.99 3gf1A9 GLY 42 HA3 -0.01 0.15 0.61 -0.51 4.01 4.24 3gf1A9 ILE 43 H -0.02 0.34 0.11 -0.55 8.25 8.13 3gf1A9 ILE 43 HA 0.09 0.09 0.45 -0.75 4.18 4.05 3gf1A9 ILE 43 HB 0.14 0.01 0.14 -0.04 1.89 2.15 3gf1A9 ILE 43 HG12 0.09 0.14 0.22 -0.04 1.49 1.90 3gf1A9 ILE 43 HG13 0.15 -0.02 0.15 -0.04 1.21 1.44 3gf1A9 ILE 43 HG23 0.26 -0.03 -0.04 -0.04 0.93 1.07 3gf1A9 ILE 43 HD13 0.25 0.04 -0.01 -0.04 0.88 1.11 3gf1A9 VAL 44 H 0.06 0.14 -0.25 -0.55 8.24 7.64 3gf1A9 VAL 44 HA 0.05 0.04 0.29 -0.75 4.13 3.76 3gf1A9 VAL 44 HB 0.04 0.05 0.15 -0.04 2.12 2.32 3gf1A9 VAL 44 HG13 0.03 0.00 0.03 -0.04 0.97 0.99 3gf1A9 VAL 44 HG23 0.03 0.01 0.03 -0.04 0.95 0.97 3gf1A9 ASP 45 H 0.06 0.43 -0.01 -0.55 8.40 8.32 3gf1A9 ASP 45 HA 0.36 0.01 0.20 -0.75 4.63 4.44 3gf1A9 ASP 45 HB2 0.03 0.14 -0.07 -0.04 2.71 2.77 3gf1A9 ASP 45 HB3 0.06 -0.00 -0.06 -0.04 2.70 2.65 3gf1A9 GLU 46 H -0.02 0.43 -0.26 -0.55 8.60 8.20 3gf1A9 GLU 46 HA -0.06 0.03 0.31 -0.75 4.29 3.81 3gf1A9 GLU 46 HB2 -0.23 -0.26 -0.16 -0.04 2.09 1.41 3gf1A9 GLU 46 HB3 -0.35 0.06 -0.15 -0.04 1.99 1.51 3gf1A9 GLU 46 HG2 -1.10 0.14 0.07 -0.04 2.34 1.41 3gf1A9 GLU 46 HG3 -0.82 0.02 -0.03 -0.04 2.34 1.47 3gf1A9 CYS 47 H 0.04 0.77 -0.04 -0.55 8.50 8.73 3gf1A9 CYS 47 HA 0.08 -0.02 0.78 -0.75 4.58 4.67 3gf1A9 CYS 47 HB2 0.10 -0.02 0.14 -0.04 2.97 3.15 3gf1A9 CYS 47 HB3 0.04 0.03 0.23 -0.04 2.97 3.23 3gf1A9 CYS 48 H -0.01 0.73 0.23 -0.55 8.50 8.90 3gf1A9 CYS 48 HA -0.16 0.03 -0.06 -0.75 4.58 3.63 3gf1A9 CYS 48 HB2 -0.13 -0.08 0.19 -0.04 2.97 2.91 3gf1A9 CYS 48 HB3 -0.14 0.17 0.13 -0.04 2.97 3.09 3gf1A9 PHE 49 H 0.09 0.48 -0.02 -0.55 8.34 8.34 3gf1A9 PHE 49 HA -0.00 0.04 0.73 -0.75 4.62 4.64 3gf1A9 PHE 49 HB2 -0.02 0.18 0.13 -0.04 3.15 3.40 3gf1A9 PHE 49 HB3 -0.01 -0.07 0.07 -0.04 3.06 3.01 3gf1A9 PHE 49 HD2 -0.01 0.03 0.04 -0.04 7.28 7.30 3gf1A9 PHE 49 HE2 -0.01 -0.05 -0.04 -0.04 7.38 7.24 3gf1A9 PHE 49 HZ -0.01 -0.04 -0.04 -0.04 7.32 7.19 3gf1A9 ARG 50 H 0.05 0.72 0.03 -0.55 8.46 8.71 3gf1A9 ARG 50 HA 0.07 0.02 0.11 -0.75 4.34 3.79 3gf1A9 ARG 50 HB2 0.04 0.03 0.16 -0.04 1.90 2.08 3gf1A9 ARG 50 HB3 0.02 -0.01 0.11 -0.04 1.80 1.87 3gf1A9 ARG 50 HG2 0.04 0.03 -0.11 -0.04 1.67 1.58 3gf1A9 ARG 50 HG3 0.11 -0.06 -0.31 -0.04 1.67 1.38 3gf1A9 ARG 50 HD2 -0.03 -0.04 -0.08 -0.04 3.22 3.03 3gf1A9 ARG 50 HD3 -0.01 -0.01 -0.10 -0.04 3.22 3.07 3gf1A9 SER 51 H 0.05 0.35 0.25 -0.55 8.46 8.56 3gf1A9 SER 51 HA 0.08 0.39 0.59 -0.75 4.49 4.80 3gf1A9 SER 51 HB2 0.18 0.03 0.17 -0.04 3.95 4.29 3gf1A9 SER 51 HB3 0.17 -0.10 0.22 -0.04 3.93 4.18 3gf1A9 CYS 52 H 0.07 0.24 -0.07 -0.55 8.50 8.18 3gf1A9 CYS 52 HA 0.06 0.06 0.66 -0.75 4.58 4.61 3gf1A9 CYS 52 HB2 -0.09 -0.05 0.05 -0.04 2.97 2.83 3gf1A9 CYS 52 HB3 0.02 -0.03 0.12 -0.04 2.97 3.03 3gf1A9 ASP 53 H 0.04 0.36 0.28 -0.55 8.40 8.53 3gf1A9 ASP 53 HA 0.25 0.07 -0.01 -0.75 4.63 4.19 3gf1A9 ASP 53 HB2 0.13 -0.20 0.06 -0.04 2.71 2.66 3gf1A9 ASP 53 HB3 0.12 0.24 0.28 -0.04 2.70 3.30 3gf1A9 LEU 54 H 0.22 0.18 0.09 -0.55 8.37 8.31 3gf1A9 LEU 54 HA 0.23 0.09 0.01 -0.75 4.35 3.93 3gf1A9 LEU 54 HB2 -0.01 0.07 0.05 -0.04 1.64 1.71 3gf1A9 LEU 54 HB3 -0.07 0.03 0.08 -0.04 1.64 1.63 3gf1A9 LEU 54 HG 0.03 -0.10 0.08 -0.04 1.64 1.62 3gf1A9 LEU 54 HD13 -0.01 0.02 -0.14 -0.04 0.93 0.75 3gf1A9 LEU 54 HD23 -0.12 0.01 0.01 -0.04 0.89 0.76 3gf1A9 ARG 55 H 0.05 -0.02 -0.09 -0.55 8.46 7.84 3gf1A9 ARG 55 HA -0.00 0.19 0.76 -0.75 4.34 4.54 3gf1A9 ARG 55 HB2 0.01 0.01 0.08 -0.04 1.90 1.96 3gf1A9 ARG 55 HB3 0.02 -0.04 0.15 -0.04 1.80 1.89 3gf1A9 ARG 55 HG2 0.00 0.03 0.08 -0.04 1.67 1.74 3gf1A9 ARG 55 HG3 0.01 0.01 0.02 -0.04 1.67 1.67 3gf1A9 ARG 55 HD2 0.02 0.03 -0.08 -0.04 3.22 3.15 3gf1A9 ARG 55 HD3 0.02 0.01 -0.39 -0.04 3.22 2.82 3gf1A9 ARG 56 H 0.03 0.03 0.04 -0.55 8.46 8.01 3gf1A9 ARG 56 HA 0.03 -0.09 -0.03 -0.75 4.34 3.50 3gf1A9 ARG 56 HB2 0.06 0.04 0.07 -0.04 1.90 2.03 3gf1A9 ARG 56 HB3 0.11 0.06 0.21 -0.04 1.80 2.13 3gf1A9 ARG 56 HG2 0.06 -0.23 0.06 -0.04 1.67 1.51 3gf1A9 ARG 56 HG3 0.04 -0.10 0.02 -0.04 1.67 1.59 3gf1A9 ARG 56 HD2 0.05 -0.05 -0.01 -0.04 3.22 3.17 3gf1A9 ARG 56 HD3 0.06 0.19 0.04 -0.04 3.22 3.48 3gf1A9 LEU 57 H -0.05 0.40 -0.15 -0.55 8.37 8.02 3gf1A9 LEU 57 HA -0.53 0.09 0.80 -0.75 4.35 3.96 3gf1A9 LEU 57 HB2 -0.14 0.08 0.02 -0.04 1.64 1.56 3gf1A9 LEU 57 HB3 -0.30 -0.07 -0.07 -0.04 1.64 1.16 3gf1A9 LEU 57 HG -0.06 -0.15 0.17 -0.04 1.64 1.56 3gf1A9 LEU 57 HD13 -0.22 -0.03 -0.21 -0.04 0.93 0.42 3gf1A9 LEU 57 HD23 -0.07 -0.01 -0.00 -0.04 0.89 0.77 3gf1A9 GLU 58 H -0.16 0.39 0.08 -0.55 8.60 8.36 3gf1A9 GLU 58 HA -0.18 -0.01 0.10 -0.75 4.29 3.44 3gf1A9 GLU 58 HB2 -0.07 0.15 0.37 -0.04 2.09 2.50 3gf1A9 GLU 58 HB3 -0.06 0.03 0.18 -0.04 1.99 2.10 3gf1A9 GLU 58 HG2 -0.05 0.09 0.17 -0.04 2.34 2.51 3gf1A9 GLU 58 HG3 -0.09 -0.05 0.09 -0.04 2.34 2.25 3gf1A9 MET 59 H -0.12 0.49 -0.11 -0.55 8.47 8.18 3gf1A9 MET 59 HA 0.06 0.02 0.26 -0.75 4.52 4.11 3gf1A9 MET 59 HB2 0.10 0.06 -0.04 -0.04 2.15 2.23 3gf1A9 MET 59 HB3 0.18 -0.05 -0.04 -0.04 2.03 2.09 3gf1A9 MET 59 HG2 0.05 0.02 -0.07 -0.04 2.63 2.59 3gf1A9 MET 59 HG3 0.03 -0.05 -0.43 -0.04 2.56 2.06 3gf1A9 MET 59 HE3 0.03 -0.01 -0.27 -0.04 2.10 1.81 3gf1A9 TYR 60 H -0.62 0.43 -0.09 -0.55 8.29 7.45 3gf1A9 TYR 60 HA -0.18 0.20 0.83 -0.75 4.56 4.65 3gf1A9 TYR 60 HB2 -0.12 -0.13 0.07 -0.04 3.06 2.83 3gf1A9 TYR 60 HB3 -0.03 -0.03 -0.20 -0.04 2.98 2.69 3gf1A9 TYR 60 HD2 -0.02 -0.10 -0.16 -0.04 7.15 6.83 3gf1A9 TYR 60 HE2 -0.00 -0.04 -0.01 -0.04 6.85 6.76 3gf1A9 CYS 61 H -0.57 0.37 0.01 -0.55 8.50 7.75 3gf1A9 CYS 61 HA -0.18 -0.06 0.44 -0.75 4.58 4.03 3gf1A9 CYS 61 HB2 -0.35 -0.09 0.01 -0.04 2.97 2.49 3gf1A9 CYS 61 HB3 -0.30 0.15 -0.15 -0.04 2.97 2.63 3gf1A9 ALA 62 H -0.19 0.27 -0.01 -0.55 8.40 7.92 3gf1A9 ALA 62 HA 0.23 0.10 -0.17 -0.75 4.34 3.75 3gf1A9 ALA 62 HB3 0.08 -0.01 -0.08 -0.04 1.41 1.37 3gf1A9 PRO 63 HA -0.05 0.02 0.37 -0.51 4.44 4.27 3gf1A9 PRO 63 HB2 -0.03 -0.14 -0.87 -0.04 2.28 1.20 3gf1A9 PRO 63 HB3 -0.02 -0.07 -0.38 -0.04 2.02 1.50 3gf1A9 PRO 63 HG2 -0.04 0.11 -0.38 -0.04 2.03 1.68 3gf1A9 PRO 63 HG3 -0.04 0.01 -0.19 -0.04 2.03 1.77 3gf1A9 PRO 63 HD2 -0.00 0.05 0.04 -0.04 3.68 3.72 3gf1A9 PRO 63 HD3 0.05 0.20 -0.04 -0.04 3.65 3.81 3gf1A9 LEU 64 H -0.03 0.56 -0.47 -0.55 8.37 7.88 3gf1A9 LEU 64 HA -0.02 0.05 0.26 -0.75 4.35 3.89 3gf1A9 LEU 64 HB2 -0.03 0.03 0.23 -0.04 1.64 1.84 3gf1A9 LEU 64 HB3 -0.02 -0.06 0.36 -0.04 1.64 1.87 3gf1A9 LEU 64 HG -0.01 -0.04 -0.15 -0.04 1.64 1.40 3gf1A9 LEU 64 HD13 -0.01 0.03 0.01 -0.04 0.93 0.93 3gf1A9 LEU 64 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.83 3gf1A9 LYS 65 H -0.02 0.21 -0.14 -0.55 8.42 7.91 3gf1A9 LYS 65 HA -0.02 0.17 0.50 -0.75 4.32 4.21 3gf1A9 LYS 65 HB2 -0.01 -0.01 0.05 -0.04 1.87 1.86 3gf1A9 LYS 65 HB3 -0.02 -0.04 -0.02 -0.04 1.79 1.67 3gf1A9 LYS 65 HG2 -0.01 0.02 -0.32 -0.04 1.46 1.11 3gf1A9 LYS 65 HG3 -0.01 -0.05 -0.04 -0.04 1.46 1.31 3gf1A9 LYS 65 HD2 -0.02 -0.06 0.03 -0.04 1.69 1.61 3gf1A9 LYS 65 HD3 -0.02 0.12 0.16 -0.04 1.68 1.89 3gf1A9 LYS 65 HE2 -0.01 0.04 -0.02 -0.04 2.99 2.96 3gf1A9 LYS 65 HE3 -0.01 -0.05 -0.01 -0.04 2.99 2.87 3gf1A9 PRO 66 HA -0.01 -0.00 0.48 -0.51 4.44 4.39 3gf1A9 PRO 66 HB2 -0.01 0.03 0.01 -0.04 2.28 2.27 3gf1A9 PRO 66 HB3 -0.01 -0.01 0.07 -0.04 2.02 2.02 3gf1A9 PRO 66 HG2 -0.02 0.10 0.23 -0.04 2.03 2.30 3gf1A9 PRO 66 HG3 -0.02 -0.01 0.13 -0.04 2.03 2.10 3gf1A9 PRO 66 HD2 -0.02 0.33 0.26 -0.04 3.68 4.20 3gf1A9 PRO 66 HD3 -0.02 0.04 0.20 -0.04 3.65 3.83 3gf1A9 ALA 67 H -0.01 0.14 0.18 -0.55 8.40 8.16 3gf1A9 ALA 67 HA -0.01 0.06 0.46 -0.75 4.34 4.09 3gf1A9 ALA 67 HB3 -0.00 0.02 0.11 -0.04 1.41 1.49 3gf1A9 LYS 68 H -0.02 0.25 0.23 -0.55 8.42 8.32 3gf1A9 LYS 68 HA 0.01 0.10 0.81 -0.75 4.32 4.49 3gf1A9 LYS 68 HB2 -0.03 0.07 0.23 -0.04 1.87 2.10 3gf1A9 LYS 68 HB3 -0.01 -0.10 0.03 -0.04 1.79 1.67 3gf1A9 LYS 68 HG2 -0.00 -0.04 -0.07 -0.04 1.46 1.31 3gf1A9 LYS 68 HG3 -0.01 -0.05 -0.71 -0.04 1.46 0.64 3gf1A9 LYS 68 HD2 -0.01 -0.06 -0.01 -0.04 1.69 1.57 3gf1A9 LYS 68 HD3 -0.02 0.11 0.10 -0.04 1.68 1.83 3gf1A9 LYS 68 HE2 -0.01 -0.08 0.10 -0.04 2.99 2.96 3gf1A9 LYS 68 HE3 -0.01 -0.05 0.04 -0.04 2.99 2.93 3gf1A9 SER 69 H 0.03 0.28 0.07 -0.55 8.46 8.29 3gf1A9 SER 69 HA 0.06 -0.03 0.15 -0.75 4.49 3.92 3gf1A9 SER 69 HB2 0.10 0.08 0.17 -0.04 3.95 4.26 3gf1A9 SER 69 HB3 0.13 -0.04 -0.07 -0.04 3.93 3.91 3gf1A9 ALA 70 H 0.09 0.19 0.09 -0.55 8.40 8.22 3gf1A9 ALA 70 HA 0.04 0.08 0.36 -0.75 4.34 4.08 3gf1A9 ALA 70 HB3 0.03 0.03 -0.07 -0.04 1.41 1.36