============================================================================= 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 67.086 -28.609 25.216 -99.200 -91.000 PHE 16 1.000 69.336 -26.190 33.035 -99.200 -91.000 TYR 17 0.840 69.340 -35.332 31.426 -99.200 -91.000 PHE 32 1.000 59.655 -27.882 22.321 -99.200 -91.000 PHE 38 1.000 64.252 -25.728 35.522 -99.200 -91.000 PHE 39 1.000 66.290 -33.145 37.233 -99.200 -91.000 HIS 59 0.900 44.440 -30.015 28.950 -99.200 -91.000 TRP 60 1.040 49.711 -31.425 26.802 -99.200 -91.000 TRP6 60 1.020 48.648 -32.228 24.849 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3df1P1 MET 1 HA -0.01 0.04 0.26 -0.75 4.52 4.05 3df1P1 MET 1 HB2 -0.01 0.03 0.09 -0.04 2.15 2.22 3df1P1 MET 1 HB3 -0.02 -0.15 0.18 -0.04 2.03 2.00 3df1P1 MET 1 HG2 -0.02 -0.02 -0.02 -0.04 2.63 2.54 3df1P1 MET 1 HG3 -0.03 -0.02 -0.32 -0.04 2.56 2.16 3df1P1 MET 1 HE3 -0.01 0.05 -0.01 -0.04 2.10 2.09 3df1P1 VAL 2 H -0.03 0.18 0.13 -0.55 8.24 7.97 3df1P1 VAL 2 HA -0.15 0.12 0.63 -0.75 4.13 3.98 3df1P1 VAL 2 HB -0.20 -0.05 0.03 -0.04 2.12 1.86 3df1P1 VAL 2 HG13 0.03 0.02 0.04 -0.04 0.97 1.02 3df1P1 VAL 2 HG23 -0.63 -0.02 -0.21 -0.04 0.95 0.04 3df1P1 THR 3 H -0.13 0.94 0.49 -0.55 8.28 9.03 3df1P1 THR 3 HA -0.07 -0.01 0.81 -0.75 4.39 4.36 3df1P1 THR 3 HB -0.05 0.24 0.12 -0.04 4.32 4.59 3df1P1 THR 3 HG23 -0.04 0.03 -0.22 -0.04 1.22 0.94 3df1P1 ILE 4 H -0.05 0.31 -0.05 -0.55 8.25 7.91 3df1P1 ILE 4 HA -0.07 0.30 0.92 -0.75 4.18 4.58 3df1P1 ILE 4 HB -0.02 -0.11 0.15 -0.04 1.89 1.86 3df1P1 ILE 4 HG12 -0.08 0.09 -0.30 -0.04 1.49 1.16 3df1P1 ILE 4 HG13 -0.04 -0.12 -0.52 -0.04 1.21 0.49 3df1P1 ILE 4 HG23 -0.01 0.01 -0.14 -0.04 0.93 0.74 3df1P1 ILE 4 HD13 0.06 0.00 -0.08 -0.04 0.88 0.81 3df1P1 ARG 5 H -0.04 0.42 0.13 -0.55 8.46 8.41 3df1P1 ARG 5 HA -0.05 0.04 0.94 -0.75 4.34 4.52 3df1P1 ARG 5 HB2 -0.04 -0.15 0.25 -0.04 1.90 1.92 3df1P1 ARG 5 HB3 -0.04 -0.03 0.06 -0.04 1.80 1.74 3df1P1 ARG 5 HG2 -0.04 -0.09 -0.12 -0.04 1.67 1.37 3df1P1 ARG 5 HG3 -0.02 0.14 -0.07 -0.04 1.67 1.68 3df1P1 ARG 5 HD2 -0.02 -0.02 0.01 -0.04 3.22 3.15 3df1P1 ARG 5 HD3 -0.03 -0.08 -0.03 -0.04 3.22 3.04 3df1P1 LEU 6 H -0.03 0.15 0.16 -0.55 8.37 8.10 3df1P1 LEU 6 HA 0.03 0.45 0.71 -0.75 4.35 4.79 3df1P1 LEU 6 HB2 -0.03 -0.05 -0.12 -0.04 1.64 1.40 3df1P1 LEU 6 HB3 0.17 -0.09 -0.24 -0.04 1.64 1.43 3df1P1 LEU 6 HG -0.02 0.16 -0.46 -0.04 1.64 1.27 3df1P1 LEU 6 HD13 -0.14 -0.08 -0.17 -0.04 0.93 0.49 3df1P1 LEU 6 HD23 -0.12 0.03 -0.22 -0.04 0.89 0.54 3df1P1 ALA 7 H 0.06 0.23 0.12 -0.55 8.40 8.26 3df1P1 ALA 7 HA -0.00 0.08 0.75 -0.75 4.34 4.41 3df1P1 ALA 7 HB3 -0.26 0.08 -0.18 -0.04 1.41 1.01 3df1P1 ARG 8 H -0.01 0.19 0.06 -0.55 8.46 8.15 3df1P1 ARG 8 HA -0.32 -0.16 0.43 -0.75 4.34 3.54 3df1P1 ARG 8 HB2 -0.14 -0.00 0.11 -0.04 1.90 1.82 3df1P1 ARG 8 HB3 -0.04 0.07 0.21 -0.04 1.80 1.99 3df1P1 ARG 8 HG2 -0.09 0.10 -0.16 -0.04 1.67 1.48 3df1P1 ARG 8 HG3 -0.32 -0.18 0.03 -0.04 1.67 1.17 3df1P1 ARG 8 HD2 -0.01 0.01 0.02 -0.04 3.22 3.20 3df1P1 ARG 8 HD3 -0.03 0.10 -0.07 -0.04 3.22 3.18 3df1P1 HIS 9 H 0.02 0.27 0.08 -0.55 8.41 8.24 3df1P1 HIS 9 HA -0.00 0.22 0.79 -0.75 4.63 4.88 3df1P1 HIS 9 HB2 0.04 0.09 0.13 -0.04 3.26 3.48 3df1P1 HIS 9 HB3 -0.05 -0.00 0.20 -0.04 3.20 3.30 3df1P1 HIS 9 HD2 0.01 0.05 -0.07 -0.04 6.97 6.92 3df1P1 HIS 9 HE1 -0.01 0.07 -0.07 -0.04 7.75 7.70 3df1P1 GLY 10 H 0.01 -0.17 -0.34 -0.55 8.43 7.39 3df1P1 GLY 10 HA2 0.05 0.15 0.67 -0.51 4.01 4.37 3df1P1 GLY 10 HA3 0.08 0.12 0.24 -0.51 4.01 3.95 3df1P1 ALA 11 H 0.03 0.19 0.16 -0.55 8.40 8.24 3df1P1 ALA 11 HA 0.01 0.12 0.49 -0.75 4.34 4.20 3df1P1 ALA 11 HB3 0.01 -0.02 0.14 -0.04 1.41 1.50 3df1P1 LYS 12 H 0.01 0.13 0.13 -0.55 8.42 8.13 3df1P1 LYS 12 HA 0.01 0.08 0.48 -0.75 4.32 4.13 3df1P1 LYS 12 HB2 0.01 0.01 0.15 -0.04 1.87 1.99 3df1P1 LYS 12 HB3 0.01 0.02 0.07 -0.04 1.79 1.85 3df1P1 LYS 12 HG2 0.01 -0.02 0.06 -0.04 1.46 1.47 3df1P1 LYS 12 HG3 0.01 0.02 0.02 -0.04 1.46 1.47 3df1P1 LYS 12 HD2 0.01 0.01 -0.15 -0.04 1.69 1.52 3df1P1 LYS 12 HD3 0.01 0.00 -0.02 -0.04 1.68 1.63 3df1P1 LYS 12 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 3df1P1 LYS 12 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.93 3df1P1 LYS 13 H 0.01 0.16 0.11 -0.55 8.42 8.14 3df1P1 LYS 13 HA 0.01 -0.00 0.34 -0.75 4.32 3.91 3df1P1 LYS 13 HB2 0.01 0.28 0.07 -0.04 1.87 2.18 3df1P1 LYS 13 HB3 0.01 -0.00 0.12 -0.04 1.79 1.88 3df1P1 LYS 13 HG2 0.01 -0.02 0.01 -0.04 1.46 1.42 3df1P1 LYS 13 HG3 0.01 -0.05 -0.26 -0.04 1.46 1.11 3df1P1 LYS 13 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.61 3df1P1 LYS 13 HD3 0.01 0.03 -0.04 -0.04 1.68 1.64 3df1P1 LYS 13 HE2 0.01 0.02 0.04 -0.04 2.99 3.02 3df1P1 LYS 13 HE3 0.01 -0.02 0.02 -0.04 2.99 2.96 3df1P1 ARG 14 H 0.00 0.13 -1.53 -0.55 8.46 6.52 3df1P1 ARG 14 HA 0.00 0.21 0.84 -0.75 4.34 4.63 3df1P1 ARG 14 HB2 0.02 -0.16 0.05 -0.04 1.90 1.78 3df1P1 ARG 14 HB3 0.03 0.01 0.06 -0.04 1.80 1.85 3df1P1 ARG 14 HG2 0.01 0.07 -0.21 -0.04 1.67 1.50 3df1P1 ARG 14 HG3 0.01 0.17 -0.14 -0.04 1.67 1.67 3df1P1 ARG 14 HD2 0.01 0.00 -0.02 -0.04 3.22 3.17 3df1P1 ARG 14 HD3 0.02 -0.06 0.00 -0.04 3.22 3.14 3df1P1 PRO 15 HA -0.12 0.05 0.37 -0.51 4.44 4.23 3df1P1 PRO 15 HB2 -0.91 -0.16 0.08 -0.04 2.28 1.25 3df1P1 PRO 15 HB3 -0.32 0.06 0.04 -0.04 2.02 1.75 3df1P1 PRO 15 HG2 -0.06 -0.00 -0.08 -0.04 2.03 1.84 3df1P1 PRO 15 HG3 0.04 0.07 -0.01 -0.04 2.03 2.08 3df1P1 PRO 15 HD2 -0.01 0.22 0.08 -0.04 3.68 3.93 3df1P1 PRO 15 HD3 -0.02 0.11 -0.32 -0.04 3.65 3.39 3df1P1 PHE 16 H -0.25 -0.02 0.07 -0.55 8.34 7.59 3df1P1 PHE 16 HA -0.04 0.14 0.51 -0.75 4.62 4.48 3df1P1 PHE 16 HB2 -0.03 0.06 -0.40 -0.04 3.15 2.74 3df1P1 PHE 16 HB3 0.03 -0.06 -0.06 -0.04 3.06 2.93 3df1P1 PHE 16 HD2 0.08 0.00 0.04 -0.04 7.28 7.36 3df1P1 PHE 16 HE2 0.04 -0.05 -0.02 -0.04 7.38 7.30 3df1P1 PHE 16 HZ 0.01 -0.04 -0.06 -0.04 7.32 7.19 3df1P1 TYR 17 H -0.28 0.07 -0.01 -0.55 8.29 7.53 3df1P1 TYR 17 HA 0.07 0.11 0.09 -0.75 4.56 4.07 3df1P1 TYR 17 HB2 0.32 0.02 -0.01 -0.04 3.06 3.35 3df1P1 TYR 17 HB3 0.08 -0.01 -0.14 -0.04 2.98 2.86 3df1P1 TYR 17 HD2 0.13 -0.00 -0.18 -0.04 7.15 7.05 3df1P1 TYR 17 HE2 0.04 0.05 -0.03 -0.04 6.85 6.88 3df1P1 GLN 18 H 0.14 0.46 0.44 -0.55 8.47 8.96 3df1P1 GLN 18 HA 0.33 -0.08 0.94 -0.75 4.36 4.80 3df1P1 GLN 18 HB2 0.36 0.09 0.21 -0.04 2.15 2.78 3df1P1 GLN 18 HB3 0.24 -0.03 0.23 -0.04 2.02 2.42 3df1P1 GLN 18 HG2 0.09 0.10 -0.09 -0.04 2.40 2.47 3df1P1 GLN 18 HG3 0.26 -0.02 0.11 -0.04 2.39 2.69 3df1P1 GLN 18 HE21 -0.05 -0.03 -0.01 -0.04 6.97 6.84 3df1P1 GLN 18 HE22 0.02 0.02 -0.02 -0.04 7.69 7.67 3df1P1 VAL 19 H 0.18 -0.03 0.16 -0.55 8.24 8.00 3df1P1 VAL 19 HA 0.03 0.23 0.53 -0.75 4.13 4.16 3df1P1 VAL 19 HB 0.08 0.31 -0.18 -0.04 2.12 2.30 3df1P1 VAL 19 HG13 0.01 -0.04 -0.06 -0.04 0.97 0.83 3df1P1 VAL 19 HG23 0.04 -0.06 -0.16 -0.04 0.95 0.73 3df1P1 VAL 20 H -0.02 0.29 0.22 -0.55 8.24 8.17 3df1P1 VAL 20 HA -0.04 -0.27 0.63 -0.75 4.13 3.69 3df1P1 VAL 20 HB -0.27 0.20 -0.10 -0.04 2.12 1.90 3df1P1 VAL 20 HG13 -0.13 0.01 -0.25 -0.04 0.97 0.57 3df1P1 VAL 20 HG23 -0.41 -0.00 -0.51 -0.04 0.95 -0.02 3df1P1 VAL 21 H -0.03 0.52 0.34 -0.55 8.24 8.52 3df1P1 VAL 21 HA -0.17 0.23 0.86 -0.75 4.13 4.30 3df1P1 VAL 21 HB -0.30 -0.13 0.28 -0.04 2.12 1.94 3df1P1 VAL 21 HG13 -1.26 0.01 -0.10 -0.04 0.97 -0.42 3df1P1 VAL 21 HG23 -0.00 -0.01 0.03 -0.04 0.95 0.93 3df1P1 ALA 22 H -0.15 0.64 0.40 -0.55 8.40 8.75 3df1P1 ALA 22 HA -0.09 -0.11 0.76 -0.75 4.34 4.15 3df1P1 ALA 22 HB3 0.06 0.04 0.00 -0.04 1.41 1.47 3df1P1 ASP 23 H -0.04 0.15 0.11 -0.55 8.40 8.08 3df1P1 ASP 23 HA -0.08 0.23 0.71 -0.75 4.63 4.74 3df1P1 ASP 23 HB2 -0.05 0.02 -0.03 -0.04 2.71 2.61 3df1P1 ASP 23 HB3 -0.03 -0.03 0.05 -0.04 2.70 2.65 3df1P1 SER 24 H -0.04 0.66 0.27 -0.55 8.46 8.81 3df1P1 SER 24 HA -0.02 0.02 0.35 -0.75 4.49 4.08 3df1P1 SER 24 HB2 -0.02 0.04 0.16 -0.04 3.95 4.09 3df1P1 SER 24 HB3 -0.02 -0.03 0.24 -0.04 3.93 4.08 3df1P1 ARG 25 H -0.01 0.09 -0.01 -0.55 8.46 7.97 3df1P1 ARG 25 HA -0.00 0.01 0.29 -0.75 4.34 3.88 3df1P1 ARG 25 HB2 -0.01 -0.05 0.02 -0.04 1.90 1.82 3df1P1 ARG 25 HB3 -0.00 -0.01 -0.04 -0.04 1.80 1.70 3df1P1 ARG 25 HG2 -0.00 0.00 0.02 -0.04 1.67 1.65 3df1P1 ARG 25 HG3 -0.00 0.00 0.05 -0.04 1.67 1.67 3df1P1 ARG 25 HD2 -0.01 0.03 0.04 -0.04 3.22 3.24 3df1P1 ARG 25 HD3 -0.01 -0.10 0.13 -0.04 3.22 3.19 3df1P1 ASN 26 H -0.01 -0.05 -0.51 -0.55 8.53 7.42 3df1P1 ASN 26 HA 0.01 -0.16 0.36 -0.75 4.76 4.21 3df1P1 ASN 26 HB2 -0.00 0.04 0.06 -0.04 2.88 2.95 3df1P1 ASN 26 HB3 0.03 0.31 -0.06 -0.04 2.79 3.02 3df1P1 ASN 26 HD21 -0.01 -0.04 0.01 -0.04 7.03 6.96 3df1P1 ASN 26 HD22 0.00 -0.01 0.07 -0.04 7.74 7.76 3df1P1 ALA 27 H 0.02 -0.06 0.21 -0.55 8.40 8.02 3df1P1 ALA 27 HA 0.02 0.10 0.45 -0.75 4.34 4.16 3df1P1 ALA 27 HB3 0.03 -0.03 0.10 -0.04 1.41 1.46 3df1P1 ARG 28 H 0.02 0.08 0.17 -0.55 8.46 8.18 3df1P1 ARG 28 HA 0.02 0.15 0.35 -0.75 4.34 4.10 3df1P1 ARG 28 HB2 0.01 -0.02 0.12 -0.04 1.90 1.97 3df1P1 ARG 28 HB3 0.01 0.06 0.19 -0.04 1.80 2.02 3df1P1 ARG 28 HG2 0.02 0.02 0.12 -0.04 1.67 1.79 3df1P1 ARG 28 HG3 0.02 0.04 0.20 -0.04 1.67 1.88 3df1P1 ARG 28 HD2 0.03 -0.26 0.05 -0.04 3.22 3.00 3df1P1 ARG 28 HD3 0.02 0.09 0.08 -0.04 3.22 3.38 3df1P1 ASN 29 H 0.04 0.03 -0.05 -0.55 8.53 8.00 3df1P1 ASN 29 HA 0.09 0.12 0.39 -0.75 4.76 4.60 3df1P1 ASN 29 HB2 0.07 -0.05 0.00 -0.04 2.88 2.86 3df1P1 ASN 29 HB3 0.16 0.05 0.11 -0.04 2.79 3.06 3df1P1 ASN 29 HD21 -0.22 -0.07 -0.27 -0.04 7.03 6.44 3df1P1 ASN 29 HD22 -0.26 0.09 -0.16 -0.04 7.74 7.37 3df1P1 GLY 30 H 0.08 0.37 -1.34 -0.55 8.43 7.00 3df1P1 GLY 30 HA2 0.07 0.02 0.45 -0.51 4.01 4.05 3df1P1 GLY 30 HA3 0.06 -0.13 0.26 -0.51 4.01 3.69 3df1P1 ARG 31 H 0.02 -0.04 0.10 -0.55 8.46 7.99 3df1P1 ARG 31 HA -0.13 0.06 0.37 -0.75 4.34 3.88 3df1P1 ARG 31 HB2 -0.05 -0.04 0.13 -0.04 1.90 1.90 3df1P1 ARG 31 HB3 -0.03 -0.06 0.03 -0.04 1.80 1.71 3df1P1 ARG 31 HG2 -0.19 0.05 0.08 -0.04 1.67 1.56 3df1P1 ARG 31 HG3 -0.13 -0.01 0.05 -0.04 1.67 1.54 3df1P1 ARG 31 HD2 -0.05 -0.06 -0.14 -0.04 3.22 2.93 3df1P1 ARG 31 HD3 -0.07 0.04 -0.07 -0.04 3.22 3.08 3df1P1 PHE 32 H -0.52 0.24 0.19 -0.55 8.34 7.70 3df1P1 PHE 32 HA -0.04 0.00 0.67 -0.75 4.62 4.50 3df1P1 PHE 32 HB2 -0.02 -0.01 -0.25 -0.04 3.15 2.83 3df1P1 PHE 32 HB3 0.01 0.21 -0.30 -0.04 3.06 2.94 3df1P1 PHE 32 HD2 0.04 0.16 -0.52 -0.04 7.28 6.91 3df1P1 PHE 32 HE2 0.04 -0.04 -0.10 -0.04 7.38 7.25 3df1P1 PHE 32 HZ 0.02 -0.03 -0.05 -0.04 7.32 7.22 3df1P1 ILE 33 H 0.07 0.40 0.43 -0.55 8.25 8.61 3df1P1 ILE 33 HA 0.03 0.04 0.54 -0.75 4.18 4.04 3df1P1 ILE 33 HB -0.19 0.09 0.20 -0.04 1.89 1.95 3df1P1 ILE 33 HG12 -0.09 -0.01 -0.04 -0.04 1.49 1.31 3df1P1 ILE 33 HG13 -0.14 -0.13 0.04 -0.04 1.21 0.94 3df1P1 ILE 33 HG23 0.18 -0.01 -0.09 -0.04 0.93 0.96 3df1P1 ILE 33 HD13 -0.64 -0.00 -0.16 -0.04 0.88 0.05 3df1P1 GLU 34 H 0.10 0.36 0.24 -0.55 8.60 8.75 3df1P1 GLU 34 HA 0.29 0.18 0.84 -0.75 4.29 4.85 3df1P1 GLU 34 HB2 0.22 0.02 -0.06 -0.04 2.09 2.23 3df1P1 GLU 34 HB3 0.28 0.07 -0.10 -0.04 1.99 2.19 3df1P1 GLU 34 HG2 0.30 -0.02 0.08 -0.04 2.34 2.66 3df1P1 GLU 34 HG3 0.27 -0.08 0.01 -0.04 2.34 2.50 3df1P1 ARG 35 H 0.20 0.18 0.07 -0.55 8.46 8.35 3df1P1 ARG 35 HA -0.14 0.09 0.60 -0.75 4.34 4.13 3df1P1 ARG 35 HB2 -0.14 -0.00 0.09 -0.04 1.90 1.81 3df1P1 ARG 35 HB3 0.02 -0.06 0.18 -0.04 1.80 1.90 3df1P1 ARG 35 HG2 -0.23 0.14 -0.01 -0.04 1.67 1.53 3df1P1 ARG 35 HG3 -0.12 -0.06 -0.03 -0.04 1.67 1.43 3df1P1 ARG 35 HD2 0.03 0.19 -0.53 -0.04 3.22 2.87 3df1P1 ARG 35 HD3 0.05 -0.02 -0.14 -0.04 3.22 3.06 3df1P1 VAL 36 H 0.02 0.12 0.22 -0.55 8.24 8.06 3df1P1 VAL 36 HA 0.10 0.07 0.86 -0.75 4.13 4.39 3df1P1 VAL 36 HB 0.15 -0.01 -0.08 -0.04 2.12 2.14 3df1P1 VAL 36 HG13 0.06 -0.03 0.03 -0.04 0.97 0.99 3df1P1 VAL 36 HG23 0.11 -0.01 -0.14 -0.04 0.95 0.87 3df1P1 GLY 37 H 0.11 0.06 0.01 -0.55 8.43 8.07 3df1P1 GLY 37 HA2 0.20 -0.08 0.23 -0.51 4.01 3.85 3df1P1 GLY 37 HA3 0.12 -0.02 0.12 -0.51 4.01 3.72 3df1P1 PHE 38 H 0.20 -0.00 0.05 -0.55 8.34 8.03 3df1P1 PHE 38 HA 0.12 -0.14 0.76 -0.75 4.62 4.61 3df1P1 PHE 38 HB2 0.20 0.08 0.19 -0.04 3.15 3.58 3df1P1 PHE 38 HB3 0.12 0.06 -0.29 -0.04 3.06 2.91 3df1P1 PHE 38 HD2 0.14 0.04 -0.08 -0.04 7.28 7.34 3df1P1 PHE 38 HE2 -0.03 0.02 -0.24 -0.04 7.38 7.09 3df1P1 PHE 38 HZ 0.03 -0.06 -0.23 -0.04 7.32 7.02 3df1P1 PHE 39 H 0.28 0.41 0.23 -0.55 8.34 8.71 3df1P1 PHE 39 HA -0.62 0.04 0.63 -0.75 4.62 3.92 3df1P1 PHE 39 HB2 -0.15 0.08 -0.06 -0.04 3.15 2.98 3df1P1 PHE 39 HB3 -0.03 0.23 -0.04 -0.04 3.06 3.19 3df1P1 PHE 39 HD2 -0.04 -0.01 -0.02 -0.04 7.28 7.16 3df1P1 PHE 39 HE2 -0.02 -0.00 -0.09 -0.04 7.38 7.23 3df1P1 PHE 39 HZ -0.05 0.03 -0.12 -0.04 7.32 7.14 3df1P1 ASN 40 H -2.13 0.30 0.16 -0.55 8.53 6.32 3df1P1 ASN 40 HA -0.72 0.05 0.54 -0.75 4.76 3.88 3df1P1 ASN 40 HB2 -0.98 0.11 -0.06 -0.04 2.88 1.91 3df1P1 ASN 40 HB3 -0.55 0.09 0.08 -0.04 2.79 2.37 3df1P1 ASN 40 HD21 -0.19 -0.14 0.07 -0.04 7.03 6.72 3df1P1 ASN 40 HD22 -0.81 0.15 0.09 -0.04 7.74 7.13 3df1P1 PRO 41 HA -0.15 0.17 0.58 -0.51 4.44 4.53 3df1P1 PRO 41 HB2 0.13 0.07 0.16 -0.04 2.28 2.59 3df1P1 PRO 41 HB3 0.40 -0.01 0.05 -0.04 2.02 2.43 3df1P1 PRO 41 HG2 0.01 0.12 -0.12 -0.04 2.03 2.00 3df1P1 PRO 41 HG3 0.32 -0.04 -0.03 -0.04 2.03 2.24 3df1P1 PRO 41 HD2 -0.23 0.16 -0.03 -0.04 3.68 3.54 3df1P1 PRO 41 HD3 0.11 0.06 -0.04 -0.04 3.65 3.74 3df1P1 ILE 42 H -0.26 -0.00 -0.71 -0.55 8.25 6.73 3df1P1 ILE 42 HA -0.05 0.23 0.87 -0.75 4.18 4.48 3df1P1 ILE 42 HB -0.08 -0.14 0.15 -0.04 1.89 1.77 3df1P1 ILE 42 HG12 -0.06 -0.14 -0.44 -0.04 1.49 0.82 3df1P1 ILE 42 HG13 -0.02 0.01 -0.03 -0.04 1.21 1.13 3df1P1 ILE 42 HG23 -0.02 0.07 -0.01 -0.04 0.93 0.93 3df1P1 ILE 42 HD13 -0.01 0.09 0.04 -0.04 0.88 0.96 3df1P1 ALA 43 H -0.08 0.11 0.11 -0.55 8.40 7.99 3df1P1 ALA 43 HA -0.02 0.05 0.34 -0.75 4.34 3.95 3df1P1 ALA 43 HB3 -0.08 0.03 0.15 -0.04 1.41 1.47 3df1P1 SER 44 H -0.02 -0.12 0.27 -0.55 8.46 8.04 3df1P1 SER 44 HA -0.01 0.14 0.34 -0.75 4.49 4.21 3df1P1 SER 44 HB2 -0.00 0.02 0.17 -0.04 3.95 4.10 3df1P1 SER 44 HB3 0.00 0.23 -0.07 -0.04 3.93 4.05 3df1P1 GLU 45 H -0.02 0.20 0.22 -0.55 8.60 8.46 3df1P1 GLU 45 HA -0.01 0.07 0.36 -0.75 4.29 3.95 3df1P1 GLU 45 HB2 -0.01 0.00 -0.17 -0.04 2.09 1.87 3df1P1 GLU 45 HB3 -0.00 0.13 0.25 -0.04 1.99 2.33 3df1P1 GLU 45 HG2 -0.01 0.02 0.07 -0.04 2.34 2.38 3df1P1 GLU 45 HG3 -0.00 0.03 0.06 -0.04 2.34 2.39 3df1P1 LYS 46 H -0.00 -0.05 -0.20 -0.55 8.42 7.61 3df1P1 LYS 46 HA 0.01 0.20 0.40 -0.75 4.32 4.18 3df1P1 LYS 46 HB2 0.02 0.05 0.15 -0.04 1.87 2.05 3df1P1 LYS 46 HB3 0.01 0.04 -0.00 -0.04 1.79 1.80 3df1P1 LYS 46 HG2 0.01 -0.04 0.10 -0.04 1.46 1.48 3df1P1 LYS 46 HG3 0.04 -0.07 -0.03 -0.04 1.46 1.36 3df1P1 LYS 46 HD2 0.07 -0.01 -0.08 -0.04 1.69 1.62 3df1P1 LYS 46 HD3 0.05 0.04 -0.02 -0.04 1.68 1.71 3df1P1 LYS 46 HE2 0.02 0.08 -0.10 -0.04 2.99 2.95 3df1P1 LYS 46 HE3 0.00 -0.24 0.05 -0.04 2.99 2.76 3df1P1 GLU 47 H 0.01 0.50 -0.81 -0.55 8.60 7.75 3df1P1 GLU 47 HA 0.01 0.02 0.26 -0.75 4.29 3.82 3df1P1 GLU 47 HB2 0.02 0.19 -0.10 -0.04 2.09 2.15 3df1P1 GLU 47 HB3 0.02 -0.04 0.15 -0.04 1.99 2.08 3df1P1 GLU 47 HG2 0.01 0.01 -0.14 -0.04 2.34 2.17 3df1P1 GLU 47 HG3 0.01 -0.02 -0.02 -0.04 2.34 2.27 3df1P1 GLU 48 H 0.02 -0.00 -1.14 -0.55 8.60 6.93 3df1P1 GLU 48 HA 0.03 0.14 0.60 -0.75 4.29 4.30 3df1P1 GLU 48 HB2 0.07 0.12 -0.23 -0.04 2.09 2.01 3df1P1 GLU 48 HB3 0.09 0.01 -0.11 -0.04 1.99 1.94 3df1P1 GLU 48 HG2 0.17 0.03 -0.03 -0.04 2.34 2.47 3df1P1 GLU 48 HG3 0.28 -0.08 -0.05 -0.04 2.34 2.45 3df1P1 GLY 49 H 0.02 -0.03 0.15 -0.55 8.43 8.02 3df1P1 GLY 49 HA2 -0.09 0.02 0.24 -0.51 4.01 3.66 3df1P1 GLY 49 HA3 -0.15 0.14 0.51 -0.51 4.01 4.00 3df1P1 THR 50 H -0.15 0.04 0.16 -0.55 8.28 7.78 3df1P1 THR 50 HA -0.67 0.08 0.55 -0.75 4.39 3.59 3df1P1 THR 50 HB -0.05 -0.02 -0.04 -0.04 4.32 4.17 3df1P1 THR 50 HG23 0.05 0.04 0.03 -0.04 1.22 1.30 3df1P1 ARG 51 H -0.38 0.60 0.20 -0.55 8.46 8.33 3df1P1 ARG 51 HA 0.01 0.20 0.81 -0.75 4.34 4.61 3df1P1 ARG 51 HB2 0.29 -0.01 -0.01 -0.04 1.90 2.12 3df1P1 ARG 51 HB3 0.19 -0.14 0.19 -0.04 1.80 2.01 3df1P1 ARG 51 HG2 0.31 0.05 0.01 -0.04 1.67 1.99 3df1P1 ARG 51 HG3 0.14 -0.06 0.14 -0.04 1.67 1.86 3df1P1 ARG 51 HD2 0.10 0.28 0.12 -0.04 3.22 3.69 3df1P1 ARG 51 HD3 0.42 -0.12 -0.32 -0.04 3.22 3.16 3df1P1 LEU 52 H 0.08 -0.04 0.21 -0.55 8.37 8.07 3df1P1 LEU 52 HA 0.05 0.17 0.35 -0.75 4.35 4.17 3df1P1 LEU 52 HB2 0.01 0.14 -0.55 -0.04 1.64 1.20 3df1P1 LEU 52 HB3 0.03 -0.15 -0.11 -0.04 1.64 1.36 3df1P1 LEU 52 HG 0.02 -0.06 -0.04 -0.04 1.64 1.52 3df1P1 LEU 52 HD13 -0.01 0.03 0.07 -0.04 0.93 0.98 3df1P1 LEU 52 HD23 -0.00 0.02 -0.11 -0.04 0.89 0.75 3df1P1 ASP 53 H 0.06 0.09 0.19 -0.55 8.40 8.20 3df1P1 ASP 53 HA 0.06 0.07 0.38 -0.75 4.63 4.38 3df1P1 ASP 53 HB2 0.08 -0.05 -0.05 -0.04 2.71 2.65 3df1P1 ASP 53 HB3 0.08 0.18 0.11 -0.04 2.70 3.03 3df1P1 LEU 54 H 0.04 0.11 -0.14 -0.55 8.37 7.84 3df1P1 LEU 54 HA 0.05 0.10 0.21 -0.75 4.35 3.95 3df1P1 LEU 54 HB2 0.03 -0.08 0.06 -0.04 1.64 1.62 3df1P1 LEU 54 HB3 0.03 0.09 -0.04 -0.04 1.64 1.69 3df1P1 LEU 54 HG 0.03 -0.13 0.04 -0.04 1.64 1.54 3df1P1 LEU 54 HD13 0.02 0.05 0.03 -0.04 0.93 0.99 3df1P1 LEU 54 HD23 0.02 0.05 -0.01 -0.04 0.89 0.90 3df1P1 ASP 55 H 0.04 0.04 -0.26 -0.55 8.40 7.67 3df1P1 ASP 55 HA 0.04 0.06 0.36 -0.75 4.63 4.33 3df1P1 ASP 55 HB2 0.03 -0.06 0.09 -0.04 2.71 2.73 3df1P1 ASP 55 HB3 0.02 0.05 -0.00 -0.04 2.70 2.73 3df1P1 ARG 56 H 0.06 0.23 0.02 -0.55 8.46 8.22 3df1P1 ARG 56 HA 0.08 0.02 0.42 -0.75 4.34 4.10 3df1P1 ARG 56 HB2 0.11 0.09 0.15 -0.04 1.90 2.21 3df1P1 ARG 56 HB3 0.18 0.00 -0.02 -0.04 1.80 1.92 3df1P1 ARG 56 HG2 0.06 -0.05 0.09 -0.04 1.67 1.73 3df1P1 ARG 56 HG3 0.09 0.03 0.03 -0.04 1.67 1.78 3df1P1 ARG 56 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.14 3df1P1 ARG 56 HD3 0.02 0.02 0.01 -0.04 3.22 3.22 3df1P1 ILE 57 H 0.11 0.31 -0.25 -0.55 8.25 7.87 3df1P1 ILE 57 HA 0.18 -0.03 0.32 -0.75 4.18 3.90 3df1P1 ILE 57 HB 0.07 0.11 0.08 -0.04 1.89 2.11 3df1P1 ILE 57 HG12 0.09 0.06 -0.08 -0.04 1.49 1.51 3df1P1 ILE 57 HG13 0.06 -0.04 -0.13 -0.04 1.21 1.05 3df1P1 ILE 57 HG23 0.06 -0.02 -0.16 -0.04 0.93 0.77 3df1P1 ILE 57 HD13 0.07 -0.01 -0.06 -0.04 0.88 0.83 3df1P1 ALA 58 H 0.08 0.79 -0.09 -0.55 8.40 8.63 3df1P1 ALA 58 HA 0.06 -0.03 0.33 -0.75 4.34 3.94 3df1P1 ALA 58 HB3 0.05 0.03 0.07 -0.04 1.41 1.53 3df1P1 HIS 59 H 0.14 0.43 -0.06 -0.55 8.41 8.37 3df1P1 HIS 59 HA -0.06 0.00 0.35 -0.75 4.63 4.17 3df1P1 HIS 59 HB2 -0.09 -0.02 0.12 -0.04 3.26 3.23 3df1P1 HIS 59 HB3 -0.15 0.11 0.18 -0.04 3.20 3.30 3df1P1 HIS 59 HD2 -0.88 -0.02 -0.07 -0.04 6.97 5.96 3df1P1 HIS 59 HE1 -0.19 -0.00 -0.03 -0.04 7.75 7.49 3df1P1 TRP 60 H 0.20 0.41 -0.07 -0.55 7.97 7.96 3df1P1 TRP 60 HA -0.16 0.04 0.39 -0.75 4.62 4.14 3df1P1 TRP 60 HB2 0.03 0.12 0.13 -0.04 3.23 3.47 3df1P1 TRP 60 HB3 0.00 -0.03 -0.11 -0.04 3.23 3.05 3df1P1 TRP 60 HD1 0.09 0.02 -0.03 -0.04 7.22 7.26 3df1P1 TRP 60 HE1 0.10 -0.03 -0.03 -0.04 10.20 10.20 3df1P1 TRP 60 HE3 -0.05 0.01 -0.05 -0.04 7.59 7.46 3df1P1 TRP 60 HZ2 0.07 -0.01 -0.05 -0.04 7.44 7.41 3df1P1 TRP 60 HZ3 -0.01 0.05 -0.05 -0.04 7.13 7.08 3df1P1 TRP 60 HH2 0.03 0.00 -0.04 -0.04 7.19 7.14 3df1P1 VAL 61 H 0.19 0.72 0.02 -0.55 8.24 8.62 3df1P1 VAL 61 HA 0.10 -0.04 0.47 -0.75 4.13 3.91 3df1P1 VAL 61 HB 0.06 0.09 0.10 -0.04 2.12 2.33 3df1P1 VAL 61 HG13 0.03 0.00 0.01 -0.04 0.97 0.97 3df1P1 VAL 61 HG23 0.08 0.09 0.02 -0.04 0.95 1.10 3df1P1 GLY 62 H 0.03 0.65 -0.23 -0.55 8.43 8.33 3df1P1 GLY 62 HA2 0.01 0.01 0.51 -0.51 4.01 4.03 3df1P1 GLY 62 HA3 -0.01 0.03 0.33 -0.51 4.01 3.84 3df1P1 GLN 63 H 0.01 0.44 -0.39 -0.55 8.47 7.98 3df1P1 GLN 63 HA -0.04 0.08 0.71 -0.75 4.36 4.36 3df1P1 GLN 63 HB2 0.08 0.08 0.13 -0.04 2.15 2.40 3df1P1 GLN 63 HB3 -0.01 -0.09 0.17 -0.04 2.02 2.04 3df1P1 GLN 63 HG2 -0.28 -0.06 -0.01 -0.04 2.40 2.01 3df1P1 GLN 63 HG3 -0.50 0.43 0.06 -0.04 2.39 2.33 3df1P1 GLN 63 HE21 -0.32 -0.06 -0.03 -0.04 6.97 6.52 3df1P1 GLN 63 HE22 -0.26 -0.00 -0.01 -0.04 7.69 7.37 3df1P1 GLY 64 H 0.05 0.27 -0.39 -0.55 8.43 7.82 3df1P1 GLY 64 HA2 0.04 -0.00 0.25 -0.51 4.01 3.78 3df1P1 GLY 64 HA3 0.05 0.11 0.83 -0.51 4.01 4.49 3df1P1 ALA 65 H 0.08 0.24 0.19 -0.55 8.40 8.37 3df1P1 ALA 65 HA 0.01 0.53 0.81 -0.75 4.34 4.93 3df1P1 ALA 65 HB3 0.09 -0.06 -0.27 -0.04 1.41 1.13 3df1P1 THR 66 H -0.02 0.51 0.25 -0.55 8.28 8.47 3df1P1 THR 66 HA -0.01 0.12 0.58 -0.75 4.39 4.33 3df1P1 THR 66 HB -0.03 -0.05 0.13 -0.04 4.32 4.33 3df1P1 THR 66 HG23 -0.02 -0.01 -0.09 -0.04 1.22 1.06 3df1P1 ILE 67 H -0.00 0.38 0.13 -0.55 8.25 8.21 3df1P1 ILE 67 HA -0.02 -0.07 0.40 -0.75 4.18 3.74 3df1P1 ILE 67 HB 0.00 0.03 0.12 -0.04 1.89 2.00 3df1P1 ILE 67 HG12 -0.02 -0.03 -0.03 -0.04 1.49 1.37 3df1P1 ILE 67 HG13 -0.03 0.20 -0.13 -0.04 1.21 1.21 3df1P1 ILE 67 HG23 -0.01 0.01 0.05 -0.04 0.93 0.94 3df1P1 ILE 67 HD13 -0.01 -0.02 -0.03 -0.04 0.88 0.78 3df1P1 SER 68 H -0.04 0.46 0.35 -0.55 8.46 8.68 3df1P1 SER 68 HA -0.04 0.13 0.46 -0.75 4.49 4.28 3df1P1 SER 68 HB2 -0.06 0.00 0.18 -0.04 3.95 4.03 3df1P1 SER 68 HB3 -0.06 0.36 0.28 -0.04 3.93 4.48 3df1P1 ASP 69 H -0.06 0.14 0.18 -0.55 8.40 8.11 3df1P1 ASP 69 HA -0.06 0.18 0.45 -0.75 4.63 4.45 3df1P1 ASP 69 HB2 -0.07 -0.07 0.19 -0.04 2.71 2.72 3df1P1 ASP 69 HB3 -0.06 0.04 -0.00 -0.04 2.70 2.64 3df1P1 ARG 70 H -0.11 0.09 0.01 -0.55 8.46 7.90 3df1P1 ARG 70 HA -0.15 0.12 0.37 -0.75 4.34 3.92 3df1P1 ARG 70 HB2 -0.18 0.03 0.10 -0.04 1.90 1.80 3df1P1 ARG 70 HB3 -0.20 -0.06 0.05 -0.04 1.80 1.55 3df1P1 ARG 70 HG2 -0.36 0.00 -0.06 -0.04 1.67 1.21 3df1P1 ARG 70 HG3 -0.39 0.02 -0.24 -0.04 1.67 1.02 3df1P1 ARG 70 HD2 -0.22 -0.01 0.06 -0.04 3.22 3.01 3df1P1 ARG 70 HD3 -0.19 0.01 0.00 -0.04 3.22 3.00 3df1P1 VAL 71 H -0.13 0.06 -0.26 -0.55 8.24 7.36 3df1P1 VAL 71 HA -0.18 0.05 0.29 -0.75 4.13 3.54 3df1P1 VAL 71 HB -0.09 -0.02 -0.04 -0.04 2.12 1.93 3df1P1 VAL 71 HG13 -0.06 0.04 0.02 -0.04 0.97 0.92 3df1P1 VAL 71 HG23 -0.05 0.01 -0.16 -0.04 0.95 0.72 3df1P1 ALA 72 H -0.08 0.41 -0.39 -0.55 8.40 7.80 3df1P1 ALA 72 HA -0.04 -0.01 0.33 -0.75 4.34 3.86 3df1P1 ALA 72 HB3 -0.05 0.08 0.07 -0.04 1.41 1.47 3df1P1 ALA 73 H -0.10 0.40 -0.27 -0.55 8.40 7.89 3df1P1 ALA 73 HA -0.06 0.00 0.36 -0.75 4.34 3.89 3df1P1 ALA 73 HB3 -0.11 0.04 0.10 -0.04 1.41 1.40 3df1P1 LEU 74 H -0.15 0.34 -0.25 -0.55 8.37 7.77 3df1P1 LEU 74 HA -0.08 -0.01 0.37 -0.75 4.35 3.88 3df1P1 LEU 74 HB2 -0.09 0.09 0.11 -0.04 1.64 1.70 3df1P1 LEU 74 HB3 -0.09 -0.03 0.06 -0.04 1.64 1.54 3df1P1 LEU 74 HG -0.26 0.09 0.15 -0.04 1.64 1.58 3df1P1 LEU 74 HD13 -0.27 -0.02 -0.02 -0.04 0.93 0.58 3df1P1 LEU 74 HD23 -0.54 -0.04 -0.05 -0.04 0.89 0.21 3df1P1 ILE 75 H -0.06 0.41 -0.09 -0.55 8.25 7.96 3df1P1 ILE 75 HA -0.02 -0.05 0.31 -0.75 4.18 3.67 3df1P1 ILE 75 HB -0.02 0.14 0.09 -0.04 1.89 2.06 3df1P1 ILE 75 HG12 -0.01 -0.09 -0.01 -0.04 1.49 1.34 3df1P1 ILE 75 HG13 -0.04 0.28 0.08 -0.04 1.21 1.49 3df1P1 ILE 75 HG23 0.00 -0.03 -0.04 -0.04 0.93 0.83 3df1P1 ILE 75 HD13 -0.01 -0.03 -0.07 -0.04 0.88 0.73 3df1P1 LYS 76 H -0.03 0.37 -0.28 -0.55 8.42 7.93 3df1P1 LYS 76 HA -0.01 0.09 0.55 -0.75 4.32 4.19 3df1P1 LYS 76 HB2 -0.03 0.05 0.09 -0.04 1.87 1.94 3df1P1 LYS 76 HB3 -0.02 -0.06 -0.00 -0.04 1.79 1.67 3df1P1 LYS 76 HG2 -0.03 0.17 0.01 -0.04 1.46 1.58 3df1P1 LYS 76 HG3 -0.02 -0.07 -0.04 -0.04 1.46 1.29 3df1P1 LYS 76 HD2 -0.01 0.06 -0.11 -0.04 1.69 1.59 3df1P1 LYS 76 HD3 -0.01 -0.04 -0.05 -0.04 1.68 1.53 3df1P1 LYS 76 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.88 3df1P1 LYS 76 HE3 -0.01 0.02 0.00 -0.04 2.99 2.96 3df1P1 GLU 77 H -0.03 0.64 0.04 -0.55 8.60 8.70 3df1P1 GLU 77 HA -0.01 -0.05 0.35 -0.75 4.29 3.82 3df1P1 GLU 77 HB2 -0.03 0.07 0.15 -0.04 2.09 2.24 3df1P1 GLU 77 HB3 -0.01 -0.10 0.02 -0.04 1.99 1.86 3df1P1 GLU 77 HG2 -0.02 -0.08 0.02 -0.04 2.34 2.23 3df1P1 GLU 77 HG3 -0.03 0.10 0.08 -0.04 2.34 2.45 3df1P1 VAL 78 H -0.01 0.38 -0.60 -0.55 8.24 7.47 3df1P1 VAL 78 HA -0.00 0.00 0.74 -0.75 4.13 4.12 3df1P1 VAL 78 HB -0.00 -0.07 -0.04 -0.04 2.12 1.96 3df1P1 VAL 78 HG13 -0.00 0.07 -0.01 -0.04 0.97 0.98 3df1P1 VAL 78 HG23 0.01 0.02 -0.08 -0.04 0.95 0.85 3df1P1 ASN 79 H 0.00 0.04 0.11 -0.55 8.53 8.14 3df1P1 ASN 79 HA 0.00 0.06 0.37 -0.75 4.76 4.44 3df1P1 ASN 79 HB2 0.00 -0.06 0.09 -0.04 2.88 2.87 3df1P1 ASN 79 HB3 0.00 -0.02 0.07 -0.04 2.79 2.80 3df1P1 ASN 79 HD21 0.00 0.02 0.05 -0.04 7.03 7.05 3df1P1 ASN 79 HD22 0.00 -0.04 0.04 -0.04 7.74 7.70 3df1P1 LYS 80 H 0.00 0.17 0.09 -0.55 8.42 8.13 3df1P1 LYS 80 HA 0.01 -0.05 0.59 -0.75 4.32 4.12 3df1P1 LYS 80 HB2 0.01 0.20 -0.07 -0.04 1.87 1.96 3df1P1 LYS 80 HB3 0.00 0.08 0.18 -0.04 1.79 2.01 3df1P1 LYS 80 HG2 0.01 -0.03 -0.14 -0.04 1.46 1.26 3df1P1 LYS 80 HG3 0.01 -0.09 0.01 -0.04 1.46 1.35 3df1P1 LYS 80 HD2 0.01 0.04 0.01 -0.04 1.69 1.70 3df1P1 LYS 80 HD3 0.01 0.03 -0.01 -0.04 1.68 1.67 3df1P1 LYS 80 HE2 0.01 0.01 -0.05 -0.04 2.99 2.91 3df1P1 LYS 80 HE3 0.02 -0.09 -0.04 -0.04 2.99 2.83 3df1P1 ALA 81 H 0.01 0.09 0.01 -0.55 8.40 7.96 3df1P1 ALA 81 HA 0.01 0.17 0.55 -0.75 4.34 4.32 3df1P1 ALA 81 HB3 0.00 0.02 0.02 -0.04 1.41 1.41 3df1P1 ALA 82 H 0.01 0.19 -0.01 -0.55 8.40 8.05 3df1P1 ALA 82 HA 0.01 0.27 0.62 -0.75 4.34 4.49 3df1P1 ALA 82 HB3 0.01 0.03 -0.03 -0.04 1.41 1.38