============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 11 1.000 51.569 22.619 -2.072 -99.200 -91.000 PHE 13 1.000 43.531 23.779 5.405 -99.200 -91.000 PHE 23 1.000 42.293 23.314 0.017 -99.200 -91.000 HIS 30 0.900 33.642 27.708 -7.347 -99.200 -91.000 TRP 39 1.040 44.737 31.037 7.401 -99.200 -91.000 TRP6 39 1.020 43.950 28.821 7.526 -99.200 -91.000 TRP 40 1.040 42.852 34.289 -0.097 -99.200 -91.000 TRP6 40 1.020 43.306 33.738 -2.337 -99.200 -91.000 HIS 44 0.900 36.299 20.840 -3.599 -99.200 -91.000 TRP 50 1.040 37.537 31.631 7.193 -99.200 -91.000 TRP6 50 1.020 38.295 33.669 6.289 -99.200 -91.000 PHE 51 1.000 40.778 28.661 0.406 -99.200 -91.000 TYR 55 0.840 48.565 24.395 2.314 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2df6A1 GLY 5 HA2 -0.03 -0.04 0.16 -0.51 4.01 3.58 2df6A1 GLY 5 HA3 -0.06 -0.07 0.15 -0.51 4.01 3.52 2df6A1 PRO 6 HA -0.16 0.08 0.41 -0.51 4.44 4.26 2df6A1 PRO 6 HB2 -1.41 -0.01 -0.07 -0.04 2.28 0.74 2df6A1 PRO 6 HB3 -0.22 0.03 0.04 -0.04 2.02 1.82 2df6A1 PRO 6 HG2 -0.42 -0.03 0.01 -0.04 2.03 1.55 2df6A1 PRO 6 HG3 -0.18 0.02 0.01 -0.04 2.03 1.85 2df6A1 PRO 6 HD2 -0.09 0.10 0.16 -0.04 3.68 3.80 2df6A1 PRO 6 HD3 -0.03 0.12 0.10 -0.04 3.65 3.80 2df6A1 LEU 7 H -0.23 0.06 -0.28 -0.55 8.37 7.38 2df6A1 LEU 7 HA -0.25 -0.03 0.26 -0.75 4.35 3.58 2df6A1 LEU 7 HB2 -0.18 -0.09 0.02 -0.04 1.64 1.36 2df6A1 LEU 7 HB3 -0.11 0.04 0.01 -0.04 1.64 1.54 2df6A1 LEU 7 HG -0.08 0.08 -0.25 -0.04 1.64 1.35 2df6A1 LEU 7 HD13 -0.12 -0.01 -0.21 -0.04 0.93 0.54 2df6A1 LEU 7 HD23 -0.06 -0.01 -0.03 -0.04 0.89 0.75 2df6A1 GLY 8 H -0.09 0.57 0.28 -0.55 8.43 8.64 2df6A1 GLY 8 HA2 -0.01 0.01 0.41 -0.51 4.01 3.91 2df6A1 GLY 8 HA3 -0.03 0.03 0.50 -0.51 4.01 3.99 2df6A1 SER 9 H -0.10 0.47 -0.37 -0.55 8.46 7.91 2df6A1 SER 9 HA -0.03 0.08 0.52 -0.75 4.49 4.31 2df6A1 SER 9 HB2 -0.01 -0.10 0.07 -0.04 3.95 3.87 2df6A1 SER 9 HB3 -0.06 0.20 0.06 -0.04 3.93 4.09 2df6A1 VAL 10 H -0.05 0.17 0.23 -0.55 8.24 8.04 2df6A1 VAL 10 HA -0.25 0.32 1.08 -0.75 4.13 4.52 2df6A1 VAL 10 HB -0.10 -0.09 0.20 -0.04 2.12 2.09 2df6A1 VAL 10 HG13 -0.26 -0.00 -0.08 -0.04 0.97 0.58 2df6A1 VAL 10 HG23 -0.26 0.01 -0.05 -0.04 0.95 0.62 2df6A1 VAL 11 H -0.10 0.81 0.36 -0.55 8.24 8.75 2df6A1 VAL 11 HA -0.02 0.13 1.01 -0.75 4.13 4.50 2df6A1 VAL 11 HB 0.04 -0.01 -0.13 -0.04 2.12 1.98 2df6A1 VAL 11 HG13 0.26 -0.03 -0.36 -0.04 0.97 0.80 2df6A1 VAL 11 HG23 0.04 0.02 -0.25 -0.04 0.95 0.72 2df6A1 ARG 12 H -0.08 0.72 0.30 -0.55 8.46 8.85 2df6A1 ARG 12 HA -0.18 0.37 1.00 -0.75 4.34 4.77 2df6A1 ARG 12 HB2 -0.12 0.04 -0.09 -0.04 1.90 1.68 2df6A1 ARG 12 HB3 -0.09 -0.03 -0.13 -0.04 1.80 1.51 2df6A1 ARG 12 HG2 -0.07 0.19 -0.03 -0.04 1.67 1.71 2df6A1 ARG 12 HG3 -0.11 -0.06 -0.14 -0.04 1.67 1.33 2df6A1 ARG 12 HD2 -0.06 -0.03 -0.09 -0.04 3.22 3.00 2df6A1 ARG 12 HD3 -0.06 0.04 -0.10 -0.04 3.22 3.05 2df6A1 ALA 13 H -0.34 0.72 0.14 -0.55 8.40 8.38 2df6A1 ALA 13 HA -0.37 0.15 0.55 -0.75 4.34 3.92 2df6A1 ALA 13 HB3 -0.49 0.03 -0.02 -0.04 1.41 0.90 2df6A1 LYS 14 H -0.07 0.87 0.41 -0.55 8.42 9.08 2df6A1 LYS 14 HA -0.30 0.08 0.69 -0.75 4.32 4.04 2df6A1 LYS 14 HB2 -0.22 0.00 -0.12 -0.04 1.87 1.49 2df6A1 LYS 14 HB3 -0.30 0.06 -0.10 -0.04 1.79 1.41 2df6A1 LYS 14 HG2 -1.47 -0.04 -0.05 -0.04 1.46 -0.14 2df6A1 LYS 14 HG3 -0.45 -0.03 0.05 -0.04 1.46 1.00 2df6A1 LYS 14 HD2 -0.15 0.01 -0.07 -0.04 1.69 1.43 2df6A1 LYS 14 HD3 -0.06 0.05 -0.07 -0.04 1.68 1.56 2df6A1 LYS 14 HE2 -0.04 -0.01 -0.02 -0.04 2.99 2.88 2df6A1 LYS 14 HE3 -0.22 -0.03 -0.02 -0.04 2.99 2.69 2df6A1 PHE 15 H 0.15 0.36 0.12 -0.55 8.34 8.42 2df6A1 PHE 15 HA 0.01 0.12 0.83 -0.75 4.62 4.83 2df6A1 PHE 15 HB2 -0.36 0.02 -0.01 -0.04 3.15 2.75 2df6A1 PHE 15 HB3 -0.09 0.01 0.11 -0.04 3.06 3.04 2df6A1 PHE 15 HD2 -0.26 -0.02 0.01 -0.04 7.28 6.97 2df6A1 PHE 15 HE2 -0.15 0.03 -0.02 -0.04 7.38 7.20 2df6A1 PHE 15 HZ -0.12 -0.02 -0.03 -0.04 7.32 7.11 2df6A1 ASN 16 H 0.26 0.11 0.17 -0.55 8.53 8.52 2df6A1 ASN 16 HA 0.29 0.10 0.60 -0.75 4.76 4.99 2df6A1 ASN 16 HB2 0.15 -0.01 0.17 -0.04 2.88 3.15 2df6A1 ASN 16 HB3 0.10 0.05 0.02 -0.04 2.79 2.92 2df6A1 ASN 16 HD21 0.05 0.01 0.04 -0.04 7.03 7.09 2df6A1 ASN 16 HD22 0.05 0.04 0.02 -0.04 7.74 7.80 2df6A1 PHE 17 H 0.02 0.82 0.37 -0.55 8.34 9.00 2df6A1 PHE 17 HA -0.10 0.12 0.77 -0.75 4.62 4.65 2df6A1 PHE 17 HB2 -0.41 0.06 -0.10 -0.04 3.15 2.66 2df6A1 PHE 17 HB3 -1.62 0.01 0.09 -0.04 3.06 1.49 2df6A1 PHE 17 HD2 -0.63 0.18 0.02 -0.04 7.28 6.81 2df6A1 PHE 17 HE2 0.06 0.00 -0.12 -0.04 7.38 7.28 2df6A1 PHE 17 HZ 0.46 -0.14 -0.09 -0.04 7.32 7.52 2df6A1 GLN 18 H -0.49 0.22 0.08 -0.55 8.47 7.73 2df6A1 GLN 18 HA -0.41 0.09 0.93 -0.75 4.36 4.22 2df6A1 GLN 18 HB2 -0.16 -0.03 0.01 -0.04 2.15 1.92 2df6A1 GLN 18 HB3 -0.22 0.00 0.11 -0.04 2.02 1.87 2df6A1 GLN 18 HG2 -0.18 0.25 -0.15 -0.04 2.40 2.29 2df6A1 GLN 18 HG3 -0.14 -0.05 0.04 -0.04 2.39 2.21 2df6A1 GLN 18 HE21 -0.04 -0.04 -0.02 -0.04 6.97 6.83 2df6A1 GLN 18 HE22 -0.07 0.12 -0.04 -0.04 7.69 7.66 2df6A1 GLN 19 H -0.40 0.09 0.04 -0.55 8.47 7.65 2df6A1 GLN 19 HA -0.32 0.01 0.26 -0.75 4.36 3.56 2df6A1 GLN 19 HB2 0.07 0.07 0.05 -0.04 2.15 2.31 2df6A1 GLN 19 HB3 0.00 0.02 -0.25 -0.04 2.02 1.76 2df6A1 GLN 19 HG2 -0.09 -0.10 0.04 -0.04 2.40 2.20 2df6A1 GLN 19 HG3 -0.02 -0.02 -0.26 -0.04 2.39 2.05 2df6A1 GLN 19 HE21 0.05 0.04 0.07 -0.04 6.97 7.09 2df6A1 GLN 19 HE22 0.03 -0.10 -0.11 -0.04 7.69 7.47 2df6A1 THR 20 H 0.12 0.03 0.20 -0.55 8.28 8.09 2df6A1 THR 20 HA -0.02 0.22 0.82 -0.75 4.39 4.65 2df6A1 THR 20 HB 0.03 -0.01 0.11 -0.04 4.32 4.41 2df6A1 THR 20 HG23 0.06 0.04 -0.05 -0.04 1.22 1.23 2df6A1 ASN 21 H 0.06 0.07 0.15 -0.55 8.53 8.27 2df6A1 ASN 21 HA -0.01 0.23 0.77 -0.75 4.76 5.00 2df6A1 ASN 21 HB2 -0.03 -0.03 0.00 -0.04 2.88 2.78 2df6A1 ASN 21 HB3 -0.03 -0.06 0.06 -0.04 2.79 2.72 2df6A1 ASN 21 HD21 -0.15 0.07 -0.11 -0.04 7.03 6.79 2df6A1 ASN 21 HD22 -0.20 -0.05 -0.13 -0.04 7.74 7.32 2df6A1 GLU 22 H 0.02 0.20 0.13 -0.55 8.60 8.40 2df6A1 GLU 22 HA 0.05 0.14 0.43 -0.75 4.29 4.15 2df6A1 GLU 22 HB2 0.03 -0.01 0.07 -0.04 2.09 2.15 2df6A1 GLU 22 HB3 0.04 0.06 0.12 -0.04 1.99 2.17 2df6A1 GLU 22 HG2 0.02 0.04 0.03 -0.04 2.34 2.38 2df6A1 GLU 22 HG3 0.01 -0.05 0.10 -0.04 2.34 2.36 2df6A1 ASP 23 H 0.07 -0.02 -0.35 -0.55 8.40 7.56 2df6A1 ASP 23 HA 0.16 0.27 0.75 -0.75 4.63 5.06 2df6A1 ASP 23 HB2 0.29 0.02 0.15 -0.04 2.71 3.13 2df6A1 ASP 23 HB3 0.12 -0.00 0.03 -0.04 2.70 2.80 2df6A1 GLU 24 H 0.17 0.42 -0.37 -0.55 8.60 8.28 2df6A1 GLU 24 HA 0.47 0.00 1.07 -0.75 4.29 5.08 2df6A1 GLU 24 HB2 0.24 -0.01 0.19 -0.04 2.09 2.46 2df6A1 GLU 24 HB3 0.65 0.11 0.03 -0.04 1.99 2.74 2df6A1 GLU 24 HG2 0.43 0.11 -0.10 -0.04 2.34 2.75 2df6A1 GLU 24 HG3 0.14 -0.12 -0.22 -0.04 2.34 2.09 2df6A1 LEU 25 H 0.57 0.82 -0.02 -0.55 8.37 9.19 2df6A1 LEU 25 HA 0.25 0.16 0.67 -0.75 4.35 4.67 2df6A1 LEU 25 HB2 0.36 -0.04 -0.40 -0.04 1.64 1.52 2df6A1 LEU 25 HB3 0.58 -0.01 -0.29 -0.04 1.64 1.89 2df6A1 LEU 25 HG 0.42 0.10 -0.52 -0.04 1.64 1.60 2df6A1 LEU 25 HD13 0.24 -0.02 -0.32 -0.04 0.93 0.78 2df6A1 LEU 25 HD23 0.22 0.01 -0.44 -0.04 0.89 0.64 2df6A1 SER 26 H 0.11 0.17 0.12 -0.55 8.46 8.31 2df6A1 SER 26 HA -0.26 0.16 0.55 -0.75 4.49 4.19 2df6A1 SER 26 HB2 0.01 -0.00 0.13 -0.04 3.95 4.05 2df6A1 SER 26 HB3 -0.10 0.08 0.18 -0.04 3.93 4.04 2df6A1 PHE 27 H -0.24 0.64 0.43 -0.55 8.34 8.62 2df6A1 PHE 27 HA -0.05 0.05 0.41 -0.75 4.62 4.27 2df6A1 PHE 27 HB2 -0.24 -0.04 0.06 -0.04 3.15 2.89 2df6A1 PHE 27 HB3 -0.11 0.15 -0.15 -0.04 3.06 2.92 2df6A1 PHE 27 HD2 0.00 -0.00 -0.49 -0.04 7.28 6.75 2df6A1 PHE 27 HE2 -0.08 0.09 -0.17 -0.04 7.38 7.18 2df6A1 PHE 27 HZ 0.02 -0.03 -0.18 -0.04 7.32 7.09 2df6A1 SER 28 H 0.07 0.18 0.15 -0.55 8.46 8.31 2df6A1 SER 28 HA 0.16 0.07 0.93 -0.75 4.49 4.90 2df6A1 SER 28 HB2 0.03 0.03 0.02 -0.04 3.95 3.99 2df6A1 SER 28 HB3 0.05 0.04 0.07 -0.04 3.93 4.05 2df6A1 LYS 29 H 0.09 0.04 -0.06 -0.55 8.42 7.95 2df6A1 LYS 29 HA -0.01 0.10 -0.10 -0.75 4.32 3.56 2df6A1 LYS 29 HB2 0.00 -0.10 -0.16 -0.04 1.87 1.58 2df6A1 LYS 29 HB3 -0.01 -0.06 -0.00 -0.04 1.79 1.68 2df6A1 LYS 29 HG2 -0.09 -0.02 -0.25 -0.04 1.46 1.05 2df6A1 LYS 29 HG3 -0.17 0.11 -0.19 -0.04 1.46 1.17 2df6A1 LYS 29 HD2 -0.16 0.04 0.05 -0.04 1.69 1.58 2df6A1 LYS 29 HD3 -0.07 -0.10 -0.03 -0.04 1.68 1.43 2df6A1 LYS 29 HE2 -0.13 -0.06 -0.01 -0.04 2.99 2.75 2df6A1 LYS 29 HE3 -0.27 0.11 0.09 -0.04 2.99 2.88 2df6A1 GLY 30 H -0.12 0.93 0.25 -0.55 8.43 8.94 2df6A1 GLY 30 HA2 -0.08 0.01 0.33 -0.51 4.01 3.75 2df6A1 GLY 30 HA3 -0.05 0.10 0.62 -0.51 4.01 4.17 2df6A1 ASP 31 H -0.14 0.62 -0.24 -0.55 8.40 8.10 2df6A1 ASP 31 HA -0.08 -0.00 0.45 -0.75 4.63 4.24 2df6A1 ASP 31 HB2 -0.39 0.07 0.13 -0.04 2.71 2.49 2df6A1 ASP 31 HB3 -0.92 0.06 -0.06 -0.04 2.70 1.74 2df6A1 VAL 32 H 0.14 0.07 0.26 -0.55 8.24 8.17 2df6A1 VAL 32 HA -0.09 0.26 0.85 -0.75 4.13 4.40 2df6A1 VAL 32 HB 0.09 -0.10 0.21 -0.04 2.12 2.28 2df6A1 VAL 32 HG13 -0.09 -0.00 -0.11 -0.04 0.97 0.73 2df6A1 VAL 32 HG23 -0.01 0.02 0.05 -0.04 0.95 0.97 2df6A1 ILE 33 H -0.16 0.94 0.42 -0.55 8.25 8.90 2df6A1 ILE 33 HA 0.06 0.37 1.13 -0.75 4.18 4.99 2df6A1 ILE 33 HB -0.31 -0.08 -0.13 -0.04 1.89 1.33 2df6A1 ILE 33 HG12 -0.27 0.03 -0.36 -0.04 1.49 0.85 2df6A1 ILE 33 HG13 -0.34 -0.07 -0.85 -0.04 1.21 -0.09 2df6A1 ILE 33 HG23 -0.30 -0.01 -0.42 -0.04 0.93 0.17 2df6A1 ILE 33 HD13 -1.39 -0.02 -0.31 -0.04 0.88 -0.88 2df6A1 HIS 34 H 0.21 0.81 0.40 -0.55 8.41 9.29 2df6A1 HIS 34 HA 0.02 0.28 0.98 -0.75 4.63 5.17 2df6A1 HIS 34 HB2 0.02 -0.08 0.22 -0.04 3.26 3.38 2df6A1 HIS 34 HB3 0.01 0.06 -0.01 -0.04 3.20 3.22 2df6A1 HIS 34 HD2 -0.01 0.06 -0.04 -0.04 6.97 6.94 2df6A1 HIS 34 HE1 -0.01 -0.04 -0.07 -0.04 7.75 7.58 2df6A1 VAL 35 H 0.04 0.81 0.23 -0.55 8.24 8.77 2df6A1 VAL 35 HA 0.21 0.08 0.65 -0.75 4.13 4.31 2df6A1 VAL 35 HB -0.10 0.12 0.27 -0.04 2.12 2.37 2df6A1 VAL 35 HG13 -0.38 -0.05 -0.21 -0.04 0.97 0.28 2df6A1 VAL 35 HG23 0.32 0.01 -0.15 -0.04 0.95 1.09 2df6A1 THR 36 H 0.00 0.58 0.54 -0.55 8.28 8.86 2df6A1 THR 36 HA -0.04 0.17 0.96 -0.75 4.39 4.72 2df6A1 THR 36 HB -0.05 -0.02 0.06 -0.04 4.32 4.27 2df6A1 THR 36 HG23 0.02 0.05 -0.14 -0.04 1.22 1.11 2df6A1 ARG 37 H -0.18 0.49 0.25 -0.55 8.46 8.47 2df6A1 ARG 37 HA -0.13 0.13 0.61 -0.75 4.34 4.20 2df6A1 ARG 37 HB2 -0.17 0.13 -0.16 -0.04 1.90 1.66 2df6A1 ARG 37 HB3 -0.51 -0.12 0.03 -0.04 1.80 1.16 2df6A1 ARG 37 HG2 0.09 -0.02 -0.32 -0.04 1.67 1.38 2df6A1 ARG 37 HG3 0.01 0.04 0.05 -0.04 1.67 1.73 2df6A1 ARG 37 HD2 0.07 0.03 -0.04 -0.04 3.22 3.25 2df6A1 ARG 37 HD3 0.04 -0.05 -0.09 -0.04 3.22 3.08 2df6A1 VAL 38 H -0.13 0.27 0.13 -0.55 8.24 7.96 2df6A1 VAL 38 HA -0.35 0.16 1.03 -0.75 4.13 4.21 2df6A1 VAL 38 HB -0.24 0.00 0.09 -0.04 2.12 1.92 2df6A1 VAL 38 HG13 -0.24 0.00 -0.17 -0.04 0.97 0.53 2df6A1 VAL 38 HG23 -0.98 -0.02 -0.28 -0.04 0.95 -0.37 2df6A1 GLU 39 H 0.41 0.44 0.27 -0.55 8.60 9.17 2df6A1 GLU 39 HA 0.16 0.11 0.83 -0.75 4.29 4.63 2df6A1 GLU 39 HB2 0.41 0.10 0.06 -0.04 2.09 2.62 2df6A1 GLU 39 HB3 0.17 0.06 0.08 -0.04 1.99 2.26 2df6A1 GLU 39 HG2 0.48 -0.11 -0.44 -0.04 2.34 2.24 2df6A1 GLU 39 HG3 0.36 -0.01 -0.09 -0.04 2.34 2.56 2df6A1 GLU 40 H 0.13 0.12 0.15 -0.55 8.60 8.45 2df6A1 GLU 40 HA 0.19 0.04 0.52 -0.75 4.29 4.28 2df6A1 GLU 40 HB2 0.09 -0.01 0.13 -0.04 2.09 2.25 2df6A1 GLU 40 HB3 0.09 0.03 0.13 -0.04 1.99 2.20 2df6A1 GLU 40 HG2 0.06 0.03 0.03 -0.04 2.34 2.42 2df6A1 GLU 40 HG3 0.08 -0.04 0.10 -0.04 2.34 2.44 2df6A1 GLY 41 H 0.11 0.10 0.19 -0.55 8.43 8.29 2df6A1 GLY 41 HA2 0.08 0.03 0.32 -0.51 4.01 3.94 2df6A1 GLY 41 HA3 0.12 0.29 0.92 -0.51 4.01 4.84 2df6A1 GLY 42 H 0.10 0.13 0.06 -0.55 8.43 8.17 2df6A1 GLY 42 HA2 -0.16 -0.03 0.35 -0.51 4.01 3.66 2df6A1 GLY 42 HA3 -0.06 0.25 0.79 -0.51 4.01 4.49 2df6A1 TRP 43 H 0.31 0.26 -0.14 -0.55 7.97 7.86 2df6A1 TRP 43 HA -0.14 0.21 1.19 -0.75 4.62 5.12 2df6A1 TRP 43 HB2 0.02 0.00 -0.08 -0.04 3.23 3.13 2df6A1 TRP 43 HB3 0.29 0.04 -0.10 -0.04 3.23 3.42 2df6A1 TRP 43 HD1 -0.07 0.09 -0.34 -0.04 7.22 6.86 2df6A1 TRP 43 HE1 -0.08 0.02 -0.09 -0.04 10.20 10.02 2df6A1 TRP 43 HE3 0.11 0.01 -0.33 -0.04 7.59 7.35 2df6A1 TRP 43 HZ2 -0.03 0.01 -0.06 -0.04 7.44 7.32 2df6A1 TRP 43 HZ3 0.09 0.11 -0.29 -0.04 7.13 7.00 2df6A1 TRP 43 HH2 0.23 -0.02 -0.07 -0.04 7.19 7.29 2df6A1 TRP 44 H -0.19 0.68 0.37 -0.55 7.97 8.30 2df6A1 TRP 44 HA 0.04 0.15 1.03 -0.75 4.62 5.09 2df6A1 TRP 44 HB2 -0.93 -0.01 -0.05 -0.04 3.23 2.20 2df6A1 TRP 44 HB3 -0.25 0.13 0.13 -0.04 3.23 3.20 2df6A1 TRP 44 HD1 0.07 0.29 -0.17 -0.04 7.22 7.37 2df6A1 TRP 44 HE1 0.04 -0.01 -0.07 -0.04 10.20 10.11 2df6A1 TRP 44 HE3 0.28 0.02 -0.15 -0.04 7.59 7.70 2df6A1 TRP 44 HZ2 0.03 -0.02 -0.05 -0.04 7.44 7.36 2df6A1 TRP 44 HZ3 0.10 0.00 -0.15 -0.04 7.13 7.04 2df6A1 TRP 44 HH2 0.04 0.00 -0.06 -0.04 7.19 7.13 2df6A1 GLU 45 H -0.34 0.75 0.42 -0.55 8.60 8.89 2df6A1 GLU 45 HA -0.51 0.28 1.02 -0.75 4.29 4.32 2df6A1 GLU 45 HB2 -2.94 -0.02 -0.09 -0.04 2.09 -1.00 2df6A1 GLU 45 HB3 -0.79 -0.07 0.02 -0.04 1.99 1.11 2df6A1 GLU 45 HG2 -0.39 0.04 -0.05 -0.04 2.34 1.90 2df6A1 GLU 45 HG3 -1.01 -0.03 -0.31 -0.04 2.34 0.95 2df6A1 GLY 46 H 0.15 0.69 0.36 -0.55 8.43 9.08 2df6A1 GLY 46 HA2 0.10 -0.07 0.67 -0.51 4.01 4.20 2df6A1 GLY 46 HA3 0.39 0.09 0.41 -0.51 4.01 4.38 2df6A1 THR 47 H 0.17 0.55 0.43 -0.55 8.28 8.88 2df6A1 THR 47 HA 0.14 0.28 1.25 -0.75 4.39 5.30 2df6A1 THR 47 HB 0.04 0.21 0.03 -0.04 4.32 4.56 2df6A1 THR 47 HG23 0.03 -0.04 -0.17 -0.04 1.22 1.00 2df6A1 HIS 48 H 0.14 0.77 0.22 -0.55 8.41 9.00 2df6A1 HIS 48 HA 0.08 0.24 0.91 -0.75 4.63 5.11 2df6A1 HIS 48 HB2 0.01 0.03 -0.12 -0.04 3.26 3.14 2df6A1 HIS 48 HB3 0.10 -0.01 0.03 -0.04 3.20 3.28 2df6A1 HIS 48 HD2 0.09 0.00 -0.06 -0.04 6.97 6.96 2df6A1 HIS 48 HE1 0.01 -0.04 0.09 -0.04 7.75 7.76 2df6A1 ASN 49 H -0.28 0.17 0.15 -0.55 8.53 8.02 2df6A1 ASN 49 HA -0.19 0.04 0.37 -0.75 4.76 4.23 2df6A1 ASN 49 HB2 -0.40 0.12 -0.11 -0.04 2.88 2.45 2df6A1 ASN 49 HB3 -0.16 -0.09 0.27 -0.04 2.79 2.77 2df6A1 ASN 49 HD21 -0.03 0.01 0.03 -0.04 7.03 7.00 2df6A1 ASN 49 HD22 -0.06 -0.00 0.03 -0.04 7.74 7.67 2df6A1 GLY 50 H -0.07 0.08 0.25 -0.55 8.43 8.15 2df6A1 GLY 50 HA2 -0.03 0.12 0.50 -0.51 4.01 4.09 2df6A1 GLY 50 HA3 -0.01 -0.03 0.39 -0.51 4.01 3.85 2df6A1 ARG 51 H 0.02 0.63 -0.14 -0.55 8.46 8.43 2df6A1 ARG 51 HA 0.06 0.18 1.06 -0.75 4.34 4.89 2df6A1 ARG 51 HB2 0.15 0.06 0.12 -0.04 1.90 2.19 2df6A1 ARG 51 HB3 0.12 0.06 0.10 -0.04 1.80 2.04 2df6A1 ARG 51 HG2 0.07 0.05 -0.03 -0.04 1.67 1.71 2df6A1 ARG 51 HG3 0.06 -0.15 -0.14 -0.04 1.67 1.41 2df6A1 ARG 51 HD2 0.10 0.02 0.05 -0.04 3.22 3.35 2df6A1 ARG 51 HD3 0.07 -0.04 0.01 -0.04 3.22 3.22 2df6A1 THR 52 H 0.09 0.24 0.26 -0.55 8.28 8.32 2df6A1 THR 52 HA 0.11 0.29 1.14 -0.75 4.39 5.18 2df6A1 THR 52 HB 0.03 -0.02 0.05 -0.04 4.32 4.33 2df6A1 THR 52 HG23 0.03 0.00 -0.20 -0.04 1.22 1.01 2df6A1 GLY 53 H 0.11 0.55 0.36 -0.55 8.43 8.90 2df6A1 GLY 53 HA2 0.14 0.11 0.27 -0.51 4.01 4.02 2df6A1 GLY 53 HA3 0.25 0.10 0.21 -0.51 4.01 4.07 2df6A1 TRP 54 H 0.50 0.68 0.55 -0.55 7.97 9.16 2df6A1 TRP 54 HA 0.19 0.27 0.90 -0.75 4.62 5.23 2df6A1 TRP 54 HB2 0.10 -0.08 0.06 -0.04 3.23 3.27 2df6A1 TRP 54 HB3 0.29 -0.00 -0.03 -0.04 3.23 3.45 2df6A1 TRP 54 HD1 0.04 0.22 0.08 -0.04 7.22 7.51 2df6A1 TRP 54 HE1 0.02 -0.00 -0.04 -0.04 10.20 10.13 2df6A1 TRP 54 HE3 0.20 0.03 -0.47 -0.04 7.59 7.31 2df6A1 TRP 54 HZ2 0.02 0.01 -0.09 -0.04 7.44 7.33 2df6A1 TRP 54 HZ3 0.15 0.14 -0.29 -0.04 7.13 7.09 2df6A1 TRP 54 HH2 0.04 -0.00 -0.17 -0.04 7.19 7.02 2df6A1 PHE 55 H 0.06 0.74 0.44 -0.55 8.34 9.03 2df6A1 PHE 55 HA -0.27 0.10 0.63 -0.75 4.62 4.32 2df6A1 PHE 55 HB2 -0.07 0.05 -0.03 -0.04 3.15 3.05 2df6A1 PHE 55 HB3 0.29 0.13 -0.27 -0.04 3.06 3.17 2df6A1 PHE 55 HD2 0.15 0.20 -0.43 -0.04 7.28 7.16 2df6A1 PHE 55 HE2 0.11 -0.03 -0.43 -0.04 7.38 6.98 2df6A1 PHE 55 HZ 0.43 -0.01 -0.33 -0.04 7.32 7.37 2df6A1 PRO 56 HA -1.39 0.39 0.75 -0.51 4.44 3.67 2df6A1 PRO 56 HB2 -0.63 -0.07 0.09 -0.04 2.28 1.63 2df6A1 PRO 56 HB3 -0.93 0.07 0.13 -0.04 2.02 1.25 2df6A1 PRO 56 HG2 -1.75 0.07 0.06 -0.04 2.03 0.37 2df6A1 PRO 56 HG3 -1.93 0.05 0.05 -0.04 2.03 0.15 2df6A1 PRO 56 HD2 -1.28 0.13 0.13 -0.04 3.68 2.62 2df6A1 PRO 56 HD3 -2.73 0.13 0.16 -0.04 3.65 1.18 2df6A1 SER 57 H -0.67 0.59 0.12 -0.55 8.46 7.96 2df6A1 SER 57 HA -0.85 0.10 0.29 -0.75 4.49 3.27 2df6A1 SER 57 HB2 -2.07 0.03 -0.03 -0.04 3.95 1.85 2df6A1 SER 57 HB3 -1.87 -0.00 -0.17 -0.04 3.93 1.85 2df6A1 ASN 58 H -0.29 0.10 -0.30 -0.55 8.53 7.49 2df6A1 ASN 58 HA -0.15 0.22 0.68 -0.75 4.76 4.76 2df6A1 ASN 58 HB2 -0.08 0.04 0.14 -0.04 2.88 2.95 2df6A1 ASN 58 HB3 -0.13 -0.04 0.05 -0.04 2.79 2.64 2df6A1 ASN 58 HD21 -0.03 0.01 -0.02 -0.04 7.03 6.94 2df6A1 ASN 58 HD22 -0.08 0.01 -0.00 -0.04 7.74 7.63 2df6A1 TYR 59 H 0.10 0.48 -0.50 -0.55 8.29 7.82 2df6A1 TYR 59 HA 0.25 0.15 0.76 -0.75 4.56 4.96 2df6A1 TYR 59 HB2 0.07 0.24 0.07 -0.04 3.06 3.39 2df6A1 TYR 59 HB3 0.42 -0.02 0.03 -0.04 2.98 3.37 2df6A1 TYR 59 HD2 0.05 -0.05 -0.31 -0.04 7.15 6.80 2df6A1 TYR 59 HE2 -0.06 0.10 0.00 -0.04 6.85 6.85 2df6A1 VAL 60 H -0.01 0.28 -0.32 -0.55 8.24 7.64 2df6A1 VAL 60 HA -0.10 0.19 1.02 -0.75 4.13 4.49 2df6A1 VAL 60 HB -0.09 -0.05 -0.19 -0.04 2.12 1.74 2df6A1 VAL 60 HG13 -0.32 -0.01 -0.40 -0.04 0.97 0.21 2df6A1 VAL 60 HG23 0.04 0.01 -0.22 -0.04 0.95 0.74 2df6A1 ARG 61 H -0.07 0.52 0.29 -0.55 8.46 8.64 2df6A1 ARG 61 HA -0.00 0.11 0.79 -0.75 4.34 4.49 2df6A1 ARG 61 HB2 -0.07 0.01 -0.01 -0.04 1.90 1.80 2df6A1 ARG 61 HB3 -0.03 0.06 0.04 -0.04 1.80 1.83 2df6A1 ARG 61 HG2 -0.07 -0.06 -0.59 -0.04 1.67 0.90 2df6A1 ARG 61 HG3 -0.09 -0.02 -0.10 -0.04 1.67 1.42 2df6A1 ARG 61 HD2 -0.02 -0.04 0.05 -0.04 3.22 3.16 2df6A1 ARG 61 HD3 -0.02 0.15 0.15 -0.04 3.22 3.46 2df6A1 GLU 62 H 0.04 0.12 0.14 -0.55 8.60 8.35 2df6A1 GLU 62 HA 0.04 0.10 0.55 -0.75 4.29 4.22 2df6A1 GLU 62 HB2 0.03 0.00 0.12 -0.04 2.09 2.20 2df6A1 GLU 62 HB3 0.03 0.01 0.05 -0.04 1.99 2.03 2df6A1 GLU 62 HG2 0.08 0.02 0.01 -0.04 2.34 2.41 2df6A1 GLU 62 HG3 0.10 0.04 0.01 -0.04 2.34 2.45 2df6A1 ILE 63 H -0.01 0.34 0.23 -0.55 8.25 8.26 2df6A1 ILE 63 HA -0.03 0.18 0.48 -0.75 4.18 4.06 2df6A1 ILE 63 HB -0.03 0.05 0.10 -0.04 1.89 1.96 2df6A1 ILE 63 HG12 -0.05 0.02 -0.16 -0.04 1.49 1.25 2df6A1 ILE 63 HG13 -0.05 -0.00 -0.13 -0.04 1.21 0.98 2df6A1 ILE 63 HG23 -0.03 -0.00 0.02 -0.04 0.93 0.87 2df6A1 ILE 63 HD13 -0.07 0.01 -0.22 -0.04 0.88 0.56