============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 9 0.900 -3.215 65.248-111.710 -99.200 -91.000 PHE 16 1.000 -1.157 57.454-108.996 -99.200 -91.000 TYR 17 0.840 -3.010 58.249-118.051 -99.200 -91.000 PHE 32 1.000 -10.036 68.931-109.765 -99.200 -91.000 PHE 38 1.000 -6.200 55.589-107.235 -99.200 -91.000 PHE 39 1.000 -5.977 53.025-114.672 -99.200 -91.000 HIS 59 0.900 -25.854 63.772-107.934 -99.200 -91.000 TRP 60 1.040 -20.850 65.240-110.647 -99.200 -91.000 TRP6 60 1.020 -21.919 67.214-111.390 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3df3P1 MET 1 HA -0.01 0.04 0.26 -0.75 4.52 4.05 3df3P1 MET 1 HB2 -0.01 0.03 0.09 -0.04 2.15 2.22 3df3P1 MET 1 HB3 -0.02 -0.16 0.19 -0.04 2.03 2.00 3df3P1 MET 1 HG2 -0.02 -0.02 -0.02 -0.04 2.63 2.54 3df3P1 MET 1 HG3 -0.03 -0.02 -0.31 -0.04 2.56 2.16 3df3P1 MET 1 HE3 -0.01 0.06 0.00 -0.04 2.10 2.11 3df3P1 VAL 2 H -0.04 0.19 0.13 -0.55 8.24 7.97 3df3P1 VAL 2 HA -0.15 0.12 0.62 -0.75 4.13 3.96 3df3P1 VAL 2 HB -0.21 -0.05 0.02 -0.04 2.12 1.84 3df3P1 VAL 2 HG13 0.01 0.03 0.05 -0.04 0.97 1.01 3df3P1 VAL 2 HG23 -0.64 -0.03 -0.22 -0.04 0.95 0.02 3df3P1 THR 3 H -0.13 0.99 0.49 -0.55 8.28 9.08 3df3P1 THR 3 HA -0.07 -0.01 0.80 -0.75 4.39 4.36 3df3P1 THR 3 HB -0.05 0.25 0.12 -0.04 4.32 4.60 3df3P1 THR 3 HG23 -0.04 0.02 -0.23 -0.04 1.22 0.93 3df3P1 ILE 4 H -0.05 0.31 -0.05 -0.55 8.25 7.91 3df3P1 ILE 4 HA -0.07 0.30 0.93 -0.75 4.18 4.58 3df3P1 ILE 4 HB -0.02 -0.11 0.15 -0.04 1.89 1.87 3df3P1 ILE 4 HG12 -0.08 0.09 -0.31 -0.04 1.49 1.15 3df3P1 ILE 4 HG13 -0.04 -0.11 -0.49 -0.04 1.21 0.53 3df3P1 ILE 4 HG23 -0.01 0.01 -0.14 -0.04 0.93 0.75 3df3P1 ILE 4 HD13 0.06 0.00 -0.08 -0.04 0.88 0.82 3df3P1 ARG 5 H -0.04 0.42 0.12 -0.55 8.46 8.40 3df3P1 ARG 5 HA -0.05 0.04 0.94 -0.75 4.34 4.52 3df3P1 ARG 5 HB2 -0.03 -0.16 0.25 -0.04 1.90 1.91 3df3P1 ARG 5 HB3 -0.04 -0.04 0.05 -0.04 1.80 1.73 3df3P1 ARG 5 HG2 -0.04 -0.09 -0.12 -0.04 1.67 1.38 3df3P1 ARG 5 HG3 -0.02 0.14 -0.07 -0.04 1.67 1.68 3df3P1 ARG 5 HD2 -0.01 -0.02 0.01 -0.04 3.22 3.15 3df3P1 ARG 5 HD3 -0.03 -0.08 -0.03 -0.04 3.22 3.04 3df3P1 LEU 6 H -0.03 0.15 0.16 -0.55 8.37 8.10 3df3P1 LEU 6 HA 0.03 0.44 0.69 -0.75 4.35 4.76 3df3P1 LEU 6 HB2 -0.02 -0.05 -0.12 -0.04 1.64 1.41 3df3P1 LEU 6 HB3 0.17 -0.10 -0.23 -0.04 1.64 1.44 3df3P1 LEU 6 HG -0.02 0.17 -0.45 -0.04 1.64 1.29 3df3P1 LEU 6 HD13 -0.13 -0.09 -0.20 -0.04 0.93 0.47 3df3P1 LEU 6 HD23 -0.14 0.03 -0.22 -0.04 0.89 0.53 3df3P1 ALA 7 H 0.06 0.23 0.11 -0.55 8.40 8.25 3df3P1 ALA 7 HA -0.01 0.08 0.74 -0.75 4.34 4.40 3df3P1 ALA 7 HB3 -0.27 0.08 -0.18 -0.04 1.41 1.01 3df3P1 ARG 8 H -0.02 0.19 0.06 -0.55 8.46 8.13 3df3P1 ARG 8 HA -0.33 -0.16 0.43 -0.75 4.34 3.53 3df3P1 ARG 8 HB2 -0.17 -0.00 0.11 -0.04 1.90 1.79 3df3P1 ARG 8 HB3 -0.05 0.07 0.21 -0.04 1.80 1.98 3df3P1 ARG 8 HG2 -0.10 0.10 -0.16 -0.04 1.67 1.48 3df3P1 ARG 8 HG3 -0.32 -0.18 0.03 -0.04 1.67 1.16 3df3P1 ARG 8 HD2 -0.02 0.01 0.02 -0.04 3.22 3.19 3df3P1 ARG 8 HD3 -0.04 0.11 -0.07 -0.04 3.22 3.18 3df3P1 HIS 9 H 0.02 0.28 0.08 -0.55 8.41 8.24 3df3P1 HIS 9 HA -0.00 0.22 0.79 -0.75 4.63 4.88 3df3P1 HIS 9 HB2 0.04 0.08 0.14 -0.04 3.26 3.49 3df3P1 HIS 9 HB3 -0.05 -0.00 0.20 -0.04 3.20 3.31 3df3P1 HIS 9 HD2 0.01 0.05 -0.07 -0.04 6.97 6.92 3df3P1 HIS 9 HE1 -0.00 0.07 -0.07 -0.04 7.75 7.71 3df3P1 GLY 10 H 0.01 -0.16 -0.36 -0.55 8.43 7.38 3df3P1 GLY 10 HA2 0.05 0.15 0.69 -0.51 4.01 4.38 3df3P1 GLY 10 HA3 0.09 0.12 0.24 -0.51 4.01 3.95 3df3P1 ALA 11 H 0.03 0.19 0.16 -0.55 8.40 8.24 3df3P1 ALA 11 HA 0.01 0.12 0.48 -0.75 4.34 4.19 3df3P1 ALA 11 HB3 0.01 -0.02 0.14 -0.04 1.41 1.50 3df3P1 LYS 12 H 0.01 0.13 0.13 -0.55 8.42 8.13 3df3P1 LYS 12 HA 0.01 0.08 0.49 -0.75 4.32 4.14 3df3P1 LYS 12 HB2 0.01 0.01 0.14 -0.04 1.87 1.99 3df3P1 LYS 12 HB3 0.01 0.02 0.07 -0.04 1.79 1.85 3df3P1 LYS 12 HG2 0.01 -0.02 0.06 -0.04 1.46 1.47 3df3P1 LYS 12 HG3 0.01 0.02 0.02 -0.04 1.46 1.47 3df3P1 LYS 12 HD2 0.01 0.01 -0.15 -0.04 1.69 1.52 3df3P1 LYS 12 HD3 0.01 0.00 -0.02 -0.04 1.68 1.63 3df3P1 LYS 12 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 3df3P1 LYS 12 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.93 3df3P1 LYS 13 H 0.01 0.16 0.11 -0.55 8.42 8.15 3df3P1 LYS 13 HA 0.01 -0.00 0.34 -0.75 4.32 3.91 3df3P1 LYS 13 HB2 0.01 0.28 0.08 -0.04 1.87 2.20 3df3P1 LYS 13 HB3 0.01 -0.01 0.12 -0.04 1.79 1.88 3df3P1 LYS 13 HG2 0.01 -0.02 0.01 -0.04 1.46 1.42 3df3P1 LYS 13 HG3 0.01 -0.05 -0.26 -0.04 1.46 1.12 3df3P1 LYS 13 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.62 3df3P1 LYS 13 HD3 0.01 0.03 -0.04 -0.04 1.68 1.64 3df3P1 LYS 13 HE2 0.01 0.02 0.04 -0.04 2.99 3.02 3df3P1 LYS 13 HE3 0.01 -0.02 0.02 -0.04 2.99 2.97 3df3P1 ARG 14 H 0.01 0.13 -1.51 -0.55 8.46 6.53 3df3P1 ARG 14 HA 0.01 0.21 0.84 -0.75 4.34 4.64 3df3P1 ARG 14 HB2 0.03 -0.15 0.05 -0.04 1.90 1.78 3df3P1 ARG 14 HB3 0.03 0.01 0.06 -0.04 1.80 1.86 3df3P1 ARG 14 HG2 0.01 0.07 -0.21 -0.04 1.67 1.51 3df3P1 ARG 14 HG3 0.01 0.17 -0.14 -0.04 1.67 1.67 3df3P1 ARG 14 HD2 0.01 0.00 -0.02 -0.04 3.22 3.18 3df3P1 ARG 14 HD3 0.02 -0.06 0.00 -0.04 3.22 3.15 3df3P1 PRO 15 HA -0.11 0.05 0.37 -0.51 4.44 4.24 3df3P1 PRO 15 HB2 -0.89 -0.17 0.08 -0.04 2.28 1.27 3df3P1 PRO 15 HB3 -0.32 0.06 0.04 -0.04 2.02 1.76 3df3P1 PRO 15 HG2 -0.04 -0.00 -0.08 -0.04 2.03 1.86 3df3P1 PRO 15 HG3 0.06 0.07 -0.01 -0.04 2.03 2.10 3df3P1 PRO 15 HD2 0.00 0.21 0.08 -0.04 3.68 3.93 3df3P1 PRO 15 HD3 -0.01 0.11 -0.31 -0.04 3.65 3.40 3df3P1 PHE 16 H -0.25 -0.02 0.07 -0.55 8.34 7.59 3df3P1 PHE 16 HA -0.03 0.14 0.50 -0.75 4.62 4.48 3df3P1 PHE 16 HB2 -0.02 0.06 -0.40 -0.04 3.15 2.74 3df3P1 PHE 16 HB3 0.03 -0.06 -0.07 -0.04 3.06 2.93 3df3P1 PHE 16 HD2 0.08 0.00 0.04 -0.04 7.28 7.37 3df3P1 PHE 16 HE2 0.04 -0.05 -0.02 -0.04 7.38 7.31 3df3P1 PHE 16 HZ 0.03 -0.04 -0.06 -0.04 7.32 7.21 3df3P1 TYR 17 H -0.26 0.07 -0.01 -0.55 8.29 7.54 3df3P1 TYR 17 HA 0.07 0.10 0.09 -0.75 4.56 4.07 3df3P1 TYR 17 HB2 0.31 0.02 -0.01 -0.04 3.06 3.34 3df3P1 TYR 17 HB3 0.07 -0.01 -0.14 -0.04 2.98 2.85 3df3P1 TYR 17 HD2 0.12 0.00 -0.17 -0.04 7.15 7.06 3df3P1 TYR 17 HE2 0.04 0.06 -0.03 -0.04 6.85 6.88 3df3P1 GLN 18 H 0.14 0.46 0.43 -0.55 8.47 8.96 3df3P1 GLN 18 HA 0.33 -0.08 0.94 -0.75 4.36 4.80 3df3P1 GLN 18 HB2 0.37 0.09 0.21 -0.04 2.15 2.78 3df3P1 GLN 18 HB3 0.25 -0.03 0.23 -0.04 2.02 2.44 3df3P1 GLN 18 HG2 0.09 0.11 -0.08 -0.04 2.40 2.48 3df3P1 GLN 18 HG3 0.26 -0.02 0.10 -0.04 2.39 2.69 3df3P1 GLN 18 HE21 -0.04 -0.03 -0.01 -0.04 6.97 6.85 3df3P1 GLN 18 HE22 0.03 0.02 -0.02 -0.04 7.69 7.68 3df3P1 VAL 19 H 0.18 -0.04 0.16 -0.55 8.24 7.99 3df3P1 VAL 19 HA 0.03 0.22 0.52 -0.75 4.13 4.14 3df3P1 VAL 19 HB 0.08 0.32 -0.19 -0.04 2.12 2.29 3df3P1 VAL 19 HG13 0.01 -0.04 -0.05 -0.04 0.97 0.85 3df3P1 VAL 19 HG23 0.04 -0.06 -0.15 -0.04 0.95 0.73 3df3P1 VAL 20 H -0.02 0.27 0.20 -0.55 8.24 8.14 3df3P1 VAL 20 HA -0.04 -0.27 0.61 -0.75 4.13 3.67 3df3P1 VAL 20 HB -0.28 0.21 -0.06 -0.04 2.12 1.95 3df3P1 VAL 20 HG13 -0.13 0.01 -0.25 -0.04 0.97 0.56 3df3P1 VAL 20 HG23 -0.42 -0.00 -0.51 -0.04 0.95 -0.03 3df3P1 VAL 21 H -0.03 0.49 0.33 -0.55 8.24 8.49 3df3P1 VAL 21 HA -0.16 0.22 0.85 -0.75 4.13 4.29 3df3P1 VAL 21 HB -0.28 -0.12 0.28 -0.04 2.12 1.95 3df3P1 VAL 21 HG13 -1.24 0.01 -0.11 -0.04 0.97 -0.41 3df3P1 VAL 21 HG23 0.00 -0.01 0.03 -0.04 0.95 0.93 3df3P1 ALA 22 H -0.14 0.66 0.42 -0.55 8.40 8.79 3df3P1 ALA 22 HA -0.09 -0.11 0.76 -0.75 4.34 4.15 3df3P1 ALA 22 HB3 0.06 0.04 -0.01 -0.04 1.41 1.47 3df3P1 ASP 23 H -0.04 0.15 0.11 -0.55 8.40 8.07 3df3P1 ASP 23 HA -0.08 0.23 0.70 -0.75 4.63 4.72 3df3P1 ASP 23 HB2 -0.05 0.02 -0.03 -0.04 2.71 2.61 3df3P1 ASP 23 HB3 -0.03 -0.03 0.06 -0.04 2.70 2.65 3df3P1 SER 24 H -0.04 0.71 0.29 -0.55 8.46 8.88 3df3P1 SER 24 HA -0.02 0.02 0.34 -0.75 4.49 4.07 3df3P1 SER 24 HB2 -0.02 0.03 0.16 -0.04 3.95 4.08 3df3P1 SER 24 HB3 -0.02 -0.03 0.24 -0.04 3.93 4.08 3df3P1 ARG 25 H -0.01 0.09 -0.01 -0.55 8.46 7.97 3df3P1 ARG 25 HA -0.01 0.00 0.29 -0.75 4.34 3.87 3df3P1 ARG 25 HB2 -0.01 -0.05 0.02 -0.04 1.90 1.82 3df3P1 ARG 25 HB3 -0.00 -0.01 -0.04 -0.04 1.80 1.70 3df3P1 ARG 25 HG2 -0.00 0.00 0.02 -0.04 1.67 1.65 3df3P1 ARG 25 HG3 -0.00 0.00 0.05 -0.04 1.67 1.68 3df3P1 ARG 25 HD2 -0.01 0.02 0.04 -0.04 3.22 3.24 3df3P1 ARG 25 HD3 -0.01 -0.10 0.13 -0.04 3.22 3.20 3df3P1 ASN 26 H -0.01 -0.05 -0.49 -0.55 8.53 7.44 3df3P1 ASN 26 HA 0.01 -0.17 0.35 -0.75 4.76 4.19 3df3P1 ASN 26 HB2 -0.00 0.06 0.06 -0.04 2.88 2.97 3df3P1 ASN 26 HB3 0.03 0.30 -0.07 -0.04 2.79 3.01 3df3P1 ASN 26 HD21 -0.01 -0.04 0.01 -0.04 7.03 6.96 3df3P1 ASN 26 HD22 0.00 -0.02 0.07 -0.04 7.74 7.75 3df3P1 ALA 27 H 0.02 -0.06 0.21 -0.55 8.40 8.02 3df3P1 ALA 27 HA 0.02 0.11 0.46 -0.75 4.34 4.18 3df3P1 ALA 27 HB3 0.02 -0.03 0.10 -0.04 1.41 1.47 3df3P1 ARG 28 H 0.02 0.08 0.17 -0.55 8.46 8.18 3df3P1 ARG 28 HA 0.02 0.15 0.35 -0.75 4.34 4.11 3df3P1 ARG 28 HB2 0.01 -0.02 0.12 -0.04 1.90 1.97 3df3P1 ARG 28 HB3 0.01 0.06 0.19 -0.04 1.80 2.02 3df3P1 ARG 28 HG2 0.02 0.02 0.12 -0.04 1.67 1.79 3df3P1 ARG 28 HG3 0.02 0.04 0.20 -0.04 1.67 1.89 3df3P1 ARG 28 HD2 0.03 -0.27 0.05 -0.04 3.22 2.99 3df3P1 ARG 28 HD3 0.02 0.09 0.08 -0.04 3.22 3.37 3df3P1 ASN 29 H 0.04 0.03 -0.05 -0.55 8.53 8.00 3df3P1 ASN 29 HA 0.09 0.12 0.39 -0.75 4.76 4.60 3df3P1 ASN 29 HB2 0.07 -0.05 0.00 -0.04 2.88 2.86 3df3P1 ASN 29 HB3 0.16 0.05 0.11 -0.04 2.79 3.06 3df3P1 ASN 29 HD21 -0.22 -0.06 -0.26 -0.04 7.03 6.45 3df3P1 ASN 29 HD22 -0.25 0.09 -0.16 -0.04 7.74 7.37 3df3P1 GLY 30 H 0.08 0.37 -1.32 -0.55 8.43 7.01 3df3P1 GLY 30 HA2 0.07 0.02 0.44 -0.51 4.01 4.03 3df3P1 GLY 30 HA3 0.06 -0.13 0.27 -0.51 4.01 3.69 3df3P1 ARG 31 H 0.02 -0.04 0.10 -0.55 8.46 7.99 3df3P1 ARG 31 HA -0.13 0.06 0.37 -0.75 4.34 3.88 3df3P1 ARG 31 HB2 -0.05 -0.04 0.13 -0.04 1.90 1.90 3df3P1 ARG 31 HB3 -0.03 -0.06 0.04 -0.04 1.80 1.71 3df3P1 ARG 31 HG2 -0.19 0.05 0.08 -0.04 1.67 1.56 3df3P1 ARG 31 HG3 -0.13 -0.01 0.05 -0.04 1.67 1.54 3df3P1 ARG 31 HD2 -0.05 -0.06 -0.14 -0.04 3.22 2.93 3df3P1 ARG 31 HD3 -0.07 0.04 -0.06 -0.04 3.22 3.09 3df3P1 PHE 32 H -0.52 0.24 0.19 -0.55 8.34 7.70 3df3P1 PHE 32 HA -0.04 0.01 0.67 -0.75 4.62 4.51 3df3P1 PHE 32 HB2 -0.01 -0.01 -0.25 -0.04 3.15 2.83 3df3P1 PHE 32 HB3 0.01 0.21 -0.30 -0.04 3.06 2.94 3df3P1 PHE 32 HD2 0.04 0.15 -0.53 -0.04 7.28 6.90 3df3P1 PHE 32 HE2 0.04 -0.04 -0.10 -0.04 7.38 7.25 3df3P1 PHE 32 HZ 0.02 -0.03 -0.05 -0.04 7.32 7.22 3df3P1 ILE 33 H 0.08 0.41 0.42 -0.55 8.25 8.61 3df3P1 ILE 33 HA 0.03 0.04 0.53 -0.75 4.18 4.03 3df3P1 ILE 33 HB -0.18 0.10 0.20 -0.04 1.89 1.97 3df3P1 ILE 33 HG12 -0.08 -0.01 -0.03 -0.04 1.49 1.32 3df3P1 ILE 33 HG13 -0.14 -0.12 0.03 -0.04 1.21 0.93 3df3P1 ILE 33 HG23 0.18 -0.01 -0.09 -0.04 0.93 0.97 3df3P1 ILE 33 HD13 -0.64 -0.00 -0.15 -0.04 0.88 0.05 3df3P1 GLU 34 H 0.11 0.33 0.23 -0.55 8.60 8.73 3df3P1 GLU 34 HA 0.29 0.19 0.85 -0.75 4.29 4.86 3df3P1 GLU 34 HB2 0.22 0.02 -0.06 -0.04 2.09 2.23 3df3P1 GLU 34 HB3 0.28 0.07 -0.10 -0.04 1.99 2.19 3df3P1 GLU 34 HG2 0.33 -0.02 0.08 -0.04 2.34 2.69 3df3P1 GLU 34 HG3 0.28 -0.08 0.01 -0.04 2.34 2.51 3df3P1 ARG 35 H 0.20 0.18 0.07 -0.55 8.46 8.35 3df3P1 ARG 35 HA -0.15 0.10 0.58 -0.75 4.34 4.12 3df3P1 ARG 35 HB2 -0.12 -0.00 0.09 -0.04 1.90 1.83 3df3P1 ARG 35 HB3 0.02 -0.06 0.18 -0.04 1.80 1.90 3df3P1 ARG 35 HG2 -0.24 0.15 -0.01 -0.04 1.67 1.53 3df3P1 ARG 35 HG3 -0.11 -0.06 -0.02 -0.04 1.67 1.44 3df3P1 ARG 35 HD2 0.03 0.18 -0.52 -0.04 3.22 2.87 3df3P1 ARG 35 HD3 0.05 -0.02 -0.14 -0.04 3.22 3.06 3df3P1 VAL 36 H 0.02 0.12 0.22 -0.55 8.24 8.06 3df3P1 VAL 36 HA 0.10 0.07 0.86 -0.75 4.13 4.40 3df3P1 VAL 36 HB 0.15 -0.01 -0.08 -0.04 2.12 2.14 3df3P1 VAL 36 HG13 0.06 -0.03 0.04 -0.04 0.97 1.00 3df3P1 VAL 36 HG23 0.11 -0.00 -0.15 -0.04 0.95 0.87 3df3P1 GLY 37 H 0.11 0.07 0.00 -0.55 8.43 8.06 3df3P1 GLY 37 HA2 0.20 -0.08 0.22 -0.51 4.01 3.84 3df3P1 GLY 37 HA3 0.12 -0.02 0.12 -0.51 4.01 3.73 3df3P1 PHE 38 H 0.22 -0.00 0.04 -0.55 8.34 8.04 3df3P1 PHE 38 HA 0.11 -0.14 0.77 -0.75 4.62 4.60 3df3P1 PHE 38 HB2 0.20 0.08 0.20 -0.04 3.15 3.58 3df3P1 PHE 38 HB3 0.12 0.05 -0.28 -0.04 3.06 2.91 3df3P1 PHE 38 HD2 0.13 0.04 -0.08 -0.04 7.28 7.33 3df3P1 PHE 38 HE2 -0.04 0.02 -0.24 -0.04 7.38 7.08 3df3P1 PHE 38 HZ 0.03 -0.06 -0.23 -0.04 7.32 7.02 3df3P1 PHE 39 H 0.24 0.41 0.23 -0.55 8.34 8.67 3df3P1 PHE 39 HA -0.64 0.04 0.62 -0.75 4.62 3.88 3df3P1 PHE 39 HB2 -0.16 0.08 -0.05 -0.04 3.15 2.98 3df3P1 PHE 39 HB3 -0.04 0.23 -0.04 -0.04 3.06 3.16 3df3P1 PHE 39 HD2 -0.05 -0.01 -0.03 -0.04 7.28 7.15 3df3P1 PHE 39 HE2 -0.02 -0.01 -0.09 -0.04 7.38 7.22 3df3P1 PHE 39 HZ -0.05 0.03 -0.12 -0.04 7.32 7.14 3df3P1 ASN 40 H -2.18 0.32 0.16 -0.55 8.53 6.29 3df3P1 ASN 40 HA -0.70 0.05 0.54 -0.75 4.76 3.90 3df3P1 ASN 40 HB2 -0.99 0.11 -0.07 -0.04 2.88 1.89 3df3P1 ASN 40 HB3 -0.56 0.08 0.07 -0.04 2.79 2.34 3df3P1 ASN 40 HD21 -0.17 -0.13 0.07 -0.04 7.03 6.75 3df3P1 ASN 40 HD22 -0.78 0.14 0.10 -0.04 7.74 7.16 3df3P1 PRO 41 HA -0.14 0.17 0.58 -0.51 4.44 4.54 3df3P1 PRO 41 HB2 0.14 0.07 0.15 -0.04 2.28 2.60 3df3P1 PRO 41 HB3 0.42 -0.01 0.05 -0.04 2.02 2.45 3df3P1 PRO 41 HG2 0.03 0.12 -0.12 -0.04 2.03 2.02 3df3P1 PRO 41 HG3 0.35 -0.04 -0.03 -0.04 2.03 2.27 3df3P1 PRO 41 HD2 -0.20 0.16 -0.03 -0.04 3.68 3.57 3df3P1 PRO 41 HD3 0.18 0.06 -0.04 -0.04 3.65 3.81 3df3P1 ILE 42 H -0.25 -0.01 -0.70 -0.55 8.25 6.74 3df3P1 ILE 42 HA -0.05 0.24 0.88 -0.75 4.18 4.49 3df3P1 ILE 42 HB -0.06 -0.14 0.15 -0.04 1.89 1.79 3df3P1 ILE 42 HG12 -0.04 -0.14 -0.43 -0.04 1.49 0.84 3df3P1 ILE 42 HG13 -0.01 0.01 -0.03 -0.04 1.21 1.14 3df3P1 ILE 42 HG23 -0.01 0.07 -0.01 -0.04 0.93 0.94 3df3P1 ILE 42 HD13 0.00 0.09 0.04 -0.04 0.88 0.96 3df3P1 ALA 43 H -0.07 0.11 0.11 -0.55 8.40 8.01 3df3P1 ALA 43 HA -0.01 0.05 0.34 -0.75 4.34 3.96 3df3P1 ALA 43 HB3 -0.08 0.04 0.15 -0.04 1.41 1.48 3df3P1 SER 44 H -0.02 -0.12 0.27 -0.55 8.46 8.04 3df3P1 SER 44 HA -0.01 0.14 0.34 -0.75 4.49 4.20 3df3P1 SER 44 HB2 0.00 0.02 0.17 -0.04 3.95 4.10 3df3P1 SER 44 HB3 0.00 0.23 -0.06 -0.04 3.93 4.07 3df3P1 GLU 45 H -0.02 0.20 0.22 -0.55 8.60 8.46 3df3P1 GLU 45 HA -0.01 0.07 0.35 -0.75 4.29 3.94 3df3P1 GLU 45 HB2 -0.01 -0.00 -0.18 -0.04 2.09 1.87 3df3P1 GLU 45 HB3 -0.00 0.13 0.25 -0.04 1.99 2.33 3df3P1 GLU 45 HG2 -0.01 0.02 0.07 -0.04 2.34 2.38 3df3P1 GLU 45 HG3 -0.00 0.03 0.06 -0.04 2.34 2.39 3df3P1 LYS 46 H -0.00 -0.05 -0.21 -0.55 8.42 7.61 3df3P1 LYS 46 HA 0.01 0.20 0.39 -0.75 4.32 4.17 3df3P1 LYS 46 HB2 0.02 0.05 0.15 -0.04 1.87 2.05 3df3P1 LYS 46 HB3 0.01 0.03 0.00 -0.04 1.79 1.80 3df3P1 LYS 46 HG2 0.01 -0.03 0.10 -0.04 1.46 1.50 3df3P1 LYS 46 HG3 0.04 -0.07 -0.01 -0.04 1.46 1.37 3df3P1 LYS 46 HD2 0.07 -0.01 -0.08 -0.04 1.69 1.63 3df3P1 LYS 46 HD3 0.05 0.04 -0.02 -0.04 1.68 1.71 3df3P1 LYS 46 HE2 0.02 0.08 -0.09 -0.04 2.99 2.96 3df3P1 LYS 46 HE3 0.01 -0.25 0.04 -0.04 2.99 2.75 3df3P1 GLU 47 H 0.00 0.55 -0.77 -0.55 8.60 7.83 3df3P1 GLU 47 HA 0.01 0.02 0.26 -0.75 4.29 3.83 3df3P1 GLU 47 HB2 0.02 0.18 -0.11 -0.04 2.09 2.14 3df3P1 GLU 47 HB3 0.02 -0.04 0.15 -0.04 1.99 2.07 3df3P1 GLU 47 HG2 0.01 0.01 -0.14 -0.04 2.34 2.18 3df3P1 GLU 47 HG3 0.01 -0.02 -0.02 -0.04 2.34 2.27 3df3P1 GLU 48 H 0.02 -0.01 -1.24 -0.55 8.60 6.82 3df3P1 GLU 48 HA 0.03 0.14 0.63 -0.75 4.29 4.33 3df3P1 GLU 48 HB2 0.07 0.11 -0.21 -0.04 2.09 2.02 3df3P1 GLU 48 HB3 0.09 0.02 -0.10 -0.04 1.99 1.95 3df3P1 GLU 48 HG2 0.17 0.03 -0.04 -0.04 2.34 2.46 3df3P1 GLU 48 HG3 0.28 -0.07 -0.06 -0.04 2.34 2.44 3df3P1 GLY 49 H 0.01 -0.05 0.15 -0.55 8.43 8.00 3df3P1 GLY 49 HA2 -0.11 0.02 0.24 -0.51 4.01 3.65 3df3P1 GLY 49 HA3 -0.16 0.13 0.49 -0.51 4.01 3.96 3df3P1 THR 50 H -0.15 0.02 0.17 -0.55 8.28 7.77 3df3P1 THR 50 HA -0.67 0.07 0.55 -0.75 4.39 3.59 3df3P1 THR 50 HB -0.06 -0.02 -0.04 -0.04 4.32 4.16 3df3P1 THR 50 HG23 0.05 0.04 0.03 -0.04 1.22 1.30 3df3P1 ARG 51 H -0.36 0.59 0.20 -0.55 8.46 8.34 3df3P1 ARG 51 HA 0.02 0.20 0.80 -0.75 4.34 4.60 3df3P1 ARG 51 HB2 0.31 -0.02 -0.01 -0.04 1.90 2.14 3df3P1 ARG 51 HB3 0.20 -0.14 0.19 -0.04 1.80 2.01 3df3P1 ARG 51 HG2 0.31 0.04 0.01 -0.04 1.67 1.99 3df3P1 ARG 51 HG3 0.15 -0.05 0.14 -0.04 1.67 1.86 3df3P1 ARG 51 HD2 0.10 0.29 0.13 -0.04 3.22 3.71 3df3P1 ARG 51 HD3 0.42 -0.12 -0.32 -0.04 3.22 3.15 3df3P1 LEU 52 H 0.08 -0.04 0.21 -0.55 8.37 8.08 3df3P1 LEU 52 HA 0.05 0.17 0.36 -0.75 4.35 4.17 3df3P1 LEU 52 HB2 0.01 0.13 -0.54 -0.04 1.64 1.20 3df3P1 LEU 52 HB3 0.03 -0.15 -0.11 -0.04 1.64 1.37 3df3P1 LEU 52 HG 0.02 -0.06 -0.03 -0.04 1.64 1.53 3df3P1 LEU 52 HD13 -0.01 0.03 0.08 -0.04 0.93 0.99 3df3P1 LEU 52 HD23 -0.00 0.02 -0.10 -0.04 0.89 0.76 3df3P1 ASP 53 H 0.06 0.10 0.19 -0.55 8.40 8.20 3df3P1 ASP 53 HA 0.06 0.08 0.38 -0.75 4.63 4.39 3df3P1 ASP 53 HB2 0.08 -0.05 -0.05 -0.04 2.71 2.65 3df3P1 ASP 53 HB3 0.08 0.18 0.10 -0.04 2.70 3.02 3df3P1 LEU 54 H 0.04 0.12 -0.15 -0.55 8.37 7.83 3df3P1 LEU 54 HA 0.05 0.09 0.21 -0.75 4.35 3.94 3df3P1 LEU 54 HB2 0.03 -0.06 0.06 -0.04 1.64 1.62 3df3P1 LEU 54 HB3 0.03 0.07 -0.03 -0.04 1.64 1.67 3df3P1 LEU 54 HG 0.03 -0.13 0.04 -0.04 1.64 1.53 3df3P1 LEU 54 HD13 0.02 0.05 0.01 -0.04 0.93 0.97 3df3P1 LEU 54 HD23 0.02 0.04 -0.02 -0.04 0.89 0.89 3df3P1 ASP 55 H 0.04 0.05 -0.28 -0.55 8.40 7.66 3df3P1 ASP 55 HA 0.03 0.05 0.36 -0.75 4.63 4.33 3df3P1 ASP 55 HB2 0.03 -0.05 0.09 -0.04 2.71 2.74 3df3P1 ASP 55 HB3 0.02 0.05 -0.00 -0.04 2.70 2.73 3df3P1 ARG 56 H 0.06 0.26 0.03 -0.55 8.46 8.26 3df3P1 ARG 56 HA 0.08 0.02 0.43 -0.75 4.34 4.11 3df3P1 ARG 56 HB2 0.11 0.09 0.14 -0.04 1.90 2.21 3df3P1 ARG 56 HB3 0.18 -0.00 -0.02 -0.04 1.80 1.92 3df3P1 ARG 56 HG2 0.06 -0.05 0.09 -0.04 1.67 1.73 3df3P1 ARG 56 HG3 0.09 0.02 0.03 -0.04 1.67 1.77 3df3P1 ARG 56 HD2 0.00 -0.03 -0.02 -0.04 3.22 3.13 3df3P1 ARG 56 HD3 0.02 0.02 0.00 -0.04 3.22 3.22 3df3P1 ILE 57 H 0.11 0.30 -0.26 -0.55 8.25 7.85 3df3P1 ILE 57 HA 0.18 -0.03 0.32 -0.75 4.18 3.90 3df3P1 ILE 57 HB 0.07 0.10 0.08 -0.04 1.89 2.10 3df3P1 ILE 57 HG12 0.09 0.05 -0.09 -0.04 1.49 1.50 3df3P1 ILE 57 HG13 0.06 -0.05 -0.13 -0.04 1.21 1.05 3df3P1 ILE 57 HG23 0.06 -0.02 -0.16 -0.04 0.93 0.77 3df3P1 ILE 57 HD13 0.07 -0.01 -0.06 -0.04 0.88 0.84 3df3P1 ALA 58 H 0.08 0.78 -0.09 -0.55 8.40 8.62 3df3P1 ALA 58 HA 0.06 -0.03 0.33 -0.75 4.34 3.95 3df3P1 ALA 58 HB3 0.05 0.03 0.08 -0.04 1.41 1.53 3df3P1 HIS 59 H 0.14 0.43 -0.07 -0.55 8.41 8.36 3df3P1 HIS 59 HA -0.06 0.00 0.35 -0.75 4.63 4.17 3df3P1 HIS 59 HB2 -0.10 -0.02 0.13 -0.04 3.26 3.24 3df3P1 HIS 59 HB3 -0.15 0.10 0.19 -0.04 3.20 3.29 3df3P1 HIS 59 HD2 -0.88 -0.02 -0.07 -0.04 6.97 5.96 3df3P1 HIS 59 HE1 -0.19 -0.00 -0.03 -0.04 7.75 7.49 3df3P1 TRP 60 H 0.19 0.41 -0.07 -0.55 7.97 7.95 3df3P1 TRP 60 HA -0.16 0.04 0.39 -0.75 4.62 4.13 3df3P1 TRP 60 HB2 0.03 0.12 0.13 -0.04 3.23 3.47 3df3P1 TRP 60 HB3 0.00 -0.03 -0.11 -0.04 3.23 3.05 3df3P1 TRP 60 HD1 0.09 0.02 -0.03 -0.04 7.22 7.26 3df3P1 TRP 60 HE1 0.10 -0.03 -0.03 -0.04 10.20 10.20 3df3P1 TRP 60 HE3 -0.05 0.01 -0.04 -0.04 7.59 7.46 3df3P1 TRP 60 HZ2 0.07 -0.01 -0.05 -0.04 7.44 7.42 3df3P1 TRP 60 HZ3 -0.01 0.05 -0.05 -0.04 7.13 7.08 3df3P1 TRP 60 HH2 0.03 0.00 -0.04 -0.04 7.19 7.14 3df3P1 VAL 61 H 0.19 0.70 0.01 -0.55 8.24 8.60 3df3P1 VAL 61 HA 0.10 -0.04 0.47 -0.75 4.13 3.90 3df3P1 VAL 61 HB 0.06 0.09 0.10 -0.04 2.12 2.33 3df3P1 VAL 61 HG13 0.03 0.00 0.01 -0.04 0.97 0.98 3df3P1 VAL 61 HG23 0.08 0.11 0.03 -0.04 0.95 1.12 3df3P1 GLY 62 H 0.03 0.65 -0.21 -0.55 8.43 8.35 3df3P1 GLY 62 HA2 0.01 0.01 0.50 -0.51 4.01 4.02 3df3P1 GLY 62 HA3 -0.01 0.03 0.33 -0.51 4.01 3.85 3df3P1 GLN 63 H 0.01 0.44 -0.39 -0.55 8.47 7.99 3df3P1 GLN 63 HA -0.03 0.07 0.69 -0.75 4.36 4.34 3df3P1 GLN 63 HB2 0.10 0.08 0.13 -0.04 2.15 2.43 3df3P1 GLN 63 HB3 0.00 -0.09 0.17 -0.04 2.02 2.05 3df3P1 GLN 63 HG2 -0.27 -0.06 -0.01 -0.04 2.40 2.02 3df3P1 GLN 63 HG3 -0.49 0.43 0.06 -0.04 2.39 2.34 3df3P1 GLN 63 HE21 -0.32 -0.05 -0.03 -0.04 6.97 6.52 3df3P1 GLN 63 HE22 -0.26 -0.00 -0.01 -0.04 7.69 7.37 3df3P1 GLY 64 H 0.05 0.28 -0.41 -0.55 8.43 7.81 3df3P1 GLY 64 HA2 0.04 -0.01 0.25 -0.51 4.01 3.78 3df3P1 GLY 64 HA3 0.05 0.11 0.82 -0.51 4.01 4.48 3df3P1 ALA 65 H 0.08 0.26 0.20 -0.55 8.40 8.39 3df3P1 ALA 65 HA 0.01 0.54 0.82 -0.75 4.34 4.95 3df3P1 ALA 65 HB3 0.08 -0.06 -0.27 -0.04 1.41 1.12 3df3P1 THR 66 H -0.02 0.52 0.25 -0.55 8.28 8.47 3df3P1 THR 66 HA -0.01 0.12 0.57 -0.75 4.39 4.32 3df3P1 THR 66 HB -0.03 -0.05 0.12 -0.04 4.32 4.32 3df3P1 THR 66 HG23 -0.02 -0.00 -0.10 -0.04 1.22 1.06 3df3P1 ILE 67 H -0.00 0.38 0.14 -0.55 8.25 8.22 3df3P1 ILE 67 HA -0.02 -0.07 0.40 -0.75 4.18 3.74 3df3P1 ILE 67 HB 0.00 0.03 0.12 -0.04 1.89 2.00 3df3P1 ILE 67 HG12 -0.02 -0.03 -0.03 -0.04 1.49 1.37 3df3P1 ILE 67 HG13 -0.03 0.20 -0.12 -0.04 1.21 1.21 3df3P1 ILE 67 HG23 -0.01 0.01 0.06 -0.04 0.93 0.94 3df3P1 ILE 67 HD13 -0.01 -0.02 -0.02 -0.04 0.88 0.79 3df3P1 SER 68 H -0.04 0.46 0.35 -0.55 8.46 8.69 3df3P1 SER 68 HA -0.04 0.12 0.45 -0.75 4.49 4.26 3df3P1 SER 68 HB2 -0.06 0.00 0.18 -0.04 3.95 4.03 3df3P1 SER 68 HB3 -0.05 0.36 0.28 -0.04 3.93 4.47 3df3P1 ASP 69 H -0.06 0.13 0.18 -0.55 8.40 8.11 3df3P1 ASP 69 HA -0.06 0.18 0.45 -0.75 4.63 4.46 3df3P1 ASP 69 HB2 -0.07 -0.07 0.19 -0.04 2.71 2.72 3df3P1 ASP 69 HB3 -0.06 0.04 -0.01 -0.04 2.70 2.63 3df3P1 ARG 70 H -0.11 0.09 0.02 -0.55 8.46 7.90 3df3P1 ARG 70 HA -0.16 0.12 0.37 -0.75 4.34 3.92 3df3P1 ARG 70 HB2 -0.19 0.03 0.10 -0.04 1.90 1.80 3df3P1 ARG 70 HB3 -0.21 -0.06 0.05 -0.04 1.80 1.55 3df3P1 ARG 70 HG2 -0.37 0.00 -0.06 -0.04 1.67 1.20 3df3P1 ARG 70 HG3 -0.40 0.02 -0.24 -0.04 1.67 1.02 3df3P1 ARG 70 HD2 -0.22 -0.01 0.06 -0.04 3.22 3.01 3df3P1 ARG 70 HD3 -0.20 0.01 0.01 -0.04 3.22 3.00 3df3P1 VAL 71 H -0.13 0.06 -0.26 -0.55 8.24 7.36 3df3P1 VAL 71 HA -0.18 0.05 0.29 -0.75 4.13 3.54 3df3P1 VAL 71 HB -0.09 -0.01 -0.04 -0.04 2.12 1.94 3df3P1 VAL 71 HG13 -0.06 0.04 0.01 -0.04 0.97 0.91 3df3P1 VAL 71 HG23 -0.05 0.01 -0.15 -0.04 0.95 0.72 3df3P1 ALA 72 H -0.08 0.41 -0.40 -0.55 8.40 7.78 3df3P1 ALA 72 HA -0.04 -0.02 0.33 -0.75 4.34 3.86 3df3P1 ALA 72 HB3 -0.04 0.08 0.07 -0.04 1.41 1.47 3df3P1 ALA 73 H -0.10 0.40 -0.28 -0.55 8.40 7.87 3df3P1 ALA 73 HA -0.06 0.00 0.37 -0.75 4.34 3.90 3df3P1 ALA 73 HB3 -0.11 0.04 0.10 -0.04 1.41 1.40 3df3P1 LEU 74 H -0.14 0.34 -0.23 -0.55 8.37 7.80 3df3P1 LEU 74 HA -0.08 -0.01 0.38 -0.75 4.35 3.89 3df3P1 LEU 74 HB2 -0.09 0.08 0.12 -0.04 1.64 1.71 3df3P1 LEU 74 HB3 -0.07 -0.03 0.06 -0.04 1.64 1.56 3df3P1 LEU 74 HG -0.25 0.08 0.15 -0.04 1.64 1.58 3df3P1 LEU 74 HD13 -0.25 -0.02 -0.02 -0.04 0.93 0.60 3df3P1 LEU 74 HD23 -0.52 -0.04 -0.05 -0.04 0.89 0.23 3df3P1 ILE 75 H -0.05 0.41 -0.09 -0.55 8.25 7.96 3df3P1 ILE 75 HA -0.01 -0.04 0.32 -0.75 4.18 3.69 3df3P1 ILE 75 HB -0.02 0.14 0.09 -0.04 1.89 2.06 3df3P1 ILE 75 HG12 -0.01 -0.09 -0.00 -0.04 1.49 1.35 3df3P1 ILE 75 HG13 -0.04 0.28 0.08 -0.04 1.21 1.49 3df3P1 ILE 75 HG23 0.00 -0.03 -0.04 -0.04 0.93 0.82 3df3P1 ILE 75 HD13 -0.01 -0.03 -0.07 -0.04 0.88 0.73 3df3P1 LYS 76 H -0.03 0.37 -0.28 -0.55 8.42 7.92 3df3P1 LYS 76 HA -0.01 0.07 0.54 -0.75 4.32 4.16 3df3P1 LYS 76 HB2 -0.03 0.06 0.09 -0.04 1.87 1.95 3df3P1 LYS 76 HB3 -0.02 -0.07 -0.01 -0.04 1.79 1.66 3df3P1 LYS 76 HG2 -0.03 0.19 0.01 -0.04 1.46 1.60 3df3P1 LYS 76 HG3 -0.02 -0.07 -0.04 -0.04 1.46 1.29 3df3P1 LYS 76 HD2 -0.01 0.05 -0.12 -0.04 1.69 1.56 3df3P1 LYS 76 HD3 -0.01 -0.04 -0.06 -0.04 1.68 1.53 3df3P1 LYS 76 HE2 -0.01 -0.03 -0.03 -0.04 2.99 2.88 3df3P1 LYS 76 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 3df3P1 GLU 77 H -0.03 0.64 0.04 -0.55 8.60 8.70 3df3P1 GLU 77 HA -0.01 -0.05 0.36 -0.75 4.29 3.83 3df3P1 GLU 77 HB2 -0.02 0.07 0.16 -0.04 2.09 2.25 3df3P1 GLU 77 HB3 -0.01 -0.10 0.02 -0.04 1.99 1.87 3df3P1 GLU 77 HG2 -0.02 -0.08 0.03 -0.04 2.34 2.23 3df3P1 GLU 77 HG3 -0.03 0.11 0.08 -0.04 2.34 2.46 3df3P1 VAL 78 H -0.01 0.39 -0.55 -0.55 8.24 7.53 3df3P1 VAL 78 HA -0.00 -0.00 0.77 -0.75 4.13 4.14 3df3P1 VAL 78 HB -0.00 -0.07 -0.03 -0.04 2.12 1.98 3df3P1 VAL 78 HG13 -0.00 0.08 0.04 -0.04 0.97 1.05 3df3P1 VAL 78 HG23 0.01 0.01 -0.08 -0.04 0.95 0.85 3df3P1 ASN 79 H 0.00 0.03 0.11 -0.55 8.53 8.12 3df3P1 ASN 79 HA 0.00 0.13 0.35 -0.75 4.76 4.49 3df3P1 ASN 79 HB2 0.00 -0.01 -0.09 -0.04 2.88 2.74 3df3P1 ASN 79 HB3 0.00 -0.11 0.11 -0.04 2.79 2.74 3df3P1 ASN 79 HD21 0.00 0.02 0.04 -0.04 7.03 7.04 3df3P1 ASN 79 HD22 0.00 -0.02 0.01 -0.04 7.74 7.69 3df3P1 LYS 80 H 0.00 0.05 0.07 -0.55 8.42 7.99 3df3P1 LYS 80 HA 0.01 0.13 0.49 -0.75 4.32 4.19 3df3P1 LYS 80 HB2 0.00 0.02 -0.03 -0.04 1.87 1.82 3df3P1 LYS 80 HB3 0.01 -0.04 0.04 -0.04 1.79 1.76 3df3P1 LYS 80 HG2 0.01 -0.12 0.01 -0.04 1.46 1.32 3df3P1 LYS 80 HG3 0.01 0.37 -0.52 -0.04 1.46 1.27 3df3P1 LYS 80 HD2 0.01 0.05 -0.05 -0.04 1.69 1.66 3df3P1 LYS 80 HD3 0.00 0.02 -0.07 -0.04 1.68 1.60 3df3P1 LYS 80 HE2 0.01 -0.00 -0.04 -0.04 2.99 2.92 3df3P1 LYS 80 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.91