============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. HIS 11 0.900 19.267 8.772 24.876 -99.200 -91.000 HIS 14 0.900 13.679 5.176 25.352 -99.200 -91.000 TYR 21 0.840 13.213 -12.290 15.991 -99.200 -91.000 TYR 34 0.840 14.161 -9.079 25.958 -99.200 -91.000 TRP 41 1.040 23.688 -12.093 21.770 -99.200 -91.000 TRP6 41 1.020 23.799 -9.738 21.971 -99.200 -91.000 TYR 65 0.840 30.185 5.425 24.325 -99.200 -91.000 HIS 67 0.900 26.301 7.047 35.512 -99.200 -91.000 TRP 73 1.040 28.912 -6.212 23.880 -99.200 -91.000 TRP6 73 1.020 27.783 -5.475 21.937 -99.200 -91.000 TRP 78 1.040 37.873 -0.609 13.355 -99.200 -91.000 TRP6 78 1.020 37.999 -1.563 15.511 -99.200 -91.000 TYR 84 0.840 29.822 2.263 8.475 -99.200 -91.000 PHE 94 1.000 22.115 -7.215 17.392 -99.200 -91.000 TYR 97 0.840 22.539 -4.500 6.096 -99.200 -91.000 TRP 102 1.040 22.634 5.830 -5.999 -99.200 -91.000 TRP6 102 1.020 20.334 6.072 -5.498 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dpfA1 ASP 1 HA 0.04 -0.12 0.32 -0.75 4.63 4.11 2dpfA1 ASP 1 HB2 0.05 -0.01 0.13 -0.04 2.71 2.84 2dpfA1 ASP 1 HB3 0.06 0.09 0.18 -0.04 2.70 2.99 2dpfA1 ASN 2 H 0.05 0.05 0.21 -0.55 8.53 8.29 2dpfA1 ASN 2 HA 0.06 0.09 0.96 -0.75 4.76 5.12 2dpfA1 ASN 2 HB2 0.06 0.09 0.21 -0.04 2.88 3.20 2dpfA1 ASN 2 HB3 0.05 0.26 0.09 -0.04 2.79 3.16 2dpfA1 ASN 2 HD21 0.03 -0.03 -0.01 -0.04 7.03 6.99 2dpfA1 ASN 2 HD22 0.05 0.02 0.03 -0.04 7.74 7.80 2dpfA1 VAL 3 H 0.05 0.11 0.13 -0.55 8.24 7.99 2dpfA1 VAL 3 HA 0.07 0.43 1.14 -0.75 4.13 5.02 2dpfA1 VAL 3 HB 0.05 -0.05 0.07 -0.04 2.12 2.15 2dpfA1 VAL 3 HG13 0.06 -0.01 -0.23 -0.04 0.97 0.75 2dpfA1 VAL 3 HG23 0.05 -0.01 -0.16 -0.04 0.95 0.79 2dpfA1 LEU 4 H 0.08 0.65 0.22 -0.55 8.37 8.77 2dpfA1 LEU 4 HA 0.05 0.15 0.78 -0.75 4.35 4.58 2dpfA1 LEU 4 HB2 0.05 0.02 -0.16 -0.04 1.64 1.51 2dpfA1 LEU 4 HB3 0.07 -0.07 0.06 -0.04 1.64 1.66 2dpfA1 LEU 4 HG 0.06 0.11 -0.27 -0.04 1.64 1.50 2dpfA1 LEU 4 HD13 0.03 -0.01 -0.27 -0.04 0.93 0.65 2dpfA1 LEU 4 HD23 0.05 -0.00 -0.25 -0.04 0.89 0.65 2dpfA1 LEU 5 H 0.06 0.15 0.06 -0.55 8.37 8.09 2dpfA1 LEU 5 HA 0.09 0.16 0.85 -0.75 4.35 4.69 2dpfA1 LEU 5 HB2 0.05 -0.01 0.07 -0.04 1.64 1.70 2dpfA1 LEU 5 HB3 0.06 0.08 0.14 -0.04 1.64 1.88 2dpfA1 LEU 5 HG 0.05 -0.05 -0.04 -0.04 1.64 1.56 2dpfA1 LEU 5 HD13 0.03 0.01 0.00 -0.04 0.93 0.93 2dpfA1 LEU 5 HD23 0.06 -0.00 -0.04 -0.04 0.89 0.86 2dpfA1 SER 6 H 0.11 0.48 0.30 -0.55 8.46 8.80 2dpfA1 SER 6 HA 0.09 0.09 0.38 -0.75 4.49 4.29 2dpfA1 SER 6 HB2 0.12 0.02 -0.18 -0.04 3.95 3.87 2dpfA1 SER 6 HB3 0.19 -0.01 0.05 -0.04 3.93 4.12 2dpfA1 GLY 7 H 0.06 0.84 0.35 -0.55 8.43 9.14 2dpfA1 GLY 7 HA2 0.05 -0.06 0.39 -0.51 4.01 3.88 2dpfA1 GLY 7 HA3 0.05 0.11 0.67 -0.51 4.01 4.32 2dpfA1 GLN 8 H 0.05 0.46 -0.26 -0.55 8.47 8.18 2dpfA1 GLN 8 HA 0.04 0.13 0.74 -0.75 4.36 4.51 2dpfA1 GLN 8 HB2 0.05 0.11 0.08 -0.04 2.15 2.35 2dpfA1 GLN 8 HB3 0.04 -0.02 0.09 -0.04 2.02 2.09 2dpfA1 GLN 8 HG2 0.04 0.09 -0.16 -0.04 2.40 2.33 2dpfA1 GLN 8 HG3 0.04 -0.08 0.02 -0.04 2.39 2.33 2dpfA1 GLN 8 HE21 0.04 -0.00 0.04 -0.04 6.97 7.00 2dpfA1 GLN 8 HE22 0.04 0.01 0.07 -0.04 7.69 7.76 2dpfA1 THR 9 H 0.02 0.19 0.21 -0.55 8.28 8.15 2dpfA1 THR 9 HA -0.03 0.32 1.08 -0.75 4.39 4.99 2dpfA1 THR 9 HB -0.09 -0.04 0.03 -0.04 4.32 4.19 2dpfA1 THR 9 HG23 -0.48 -0.01 -0.28 -0.04 1.22 0.41 2dpfA1 LEU 10 H -0.07 0.77 0.32 -0.55 8.37 8.85 2dpfA1 LEU 10 HA 0.00 0.13 0.81 -0.75 4.35 4.54 2dpfA1 LEU 10 HB2 0.02 -0.01 -0.05 -0.04 1.64 1.56 2dpfA1 LEU 10 HB3 0.01 -0.11 0.17 -0.04 1.64 1.68 2dpfA1 LEU 10 HG 0.09 0.12 -0.19 -0.04 1.64 1.62 2dpfA1 LEU 10 HD13 0.08 -0.00 -0.17 -0.04 0.93 0.80 2dpfA1 LEU 10 HD23 0.03 -0.03 -0.14 -0.04 0.89 0.72 2dpfA1 HIS 11 H 0.03 0.15 0.07 -0.55 8.41 8.11 2dpfA1 HIS 11 HA 0.04 0.11 0.76 -0.75 4.63 4.79 2dpfA1 HIS 11 HB2 -0.19 0.02 0.07 -0.04 3.26 3.12 2dpfA1 HIS 11 HB3 0.03 -0.00 0.11 -0.04 3.20 3.30 2dpfA1 HIS 11 HD2 0.03 0.03 -0.01 -0.04 6.97 6.98 2dpfA1 HIS 11 HE1 -0.02 0.01 -0.04 -0.04 7.75 7.66 2dpfA1 ALA 12 H 0.20 0.15 0.16 -0.55 8.40 8.36 2dpfA1 ALA 12 HA 0.11 0.09 0.24 -0.75 4.34 4.02 2dpfA1 ALA 12 HB3 0.10 -0.00 0.08 -0.04 1.41 1.55 2dpfA1 ASP 13 H 0.07 0.49 0.34 -0.55 8.40 8.76 2dpfA1 ASP 13 HA 0.01 -0.06 0.34 -0.75 4.63 4.17 2dpfA1 ASP 13 HB2 -0.02 0.28 0.02 -0.04 2.71 2.95 2dpfA1 ASP 13 HB3 -0.08 -0.00 0.21 -0.04 2.70 2.80 2dpfA1 HIS 14 H 0.20 0.46 -0.11 -0.55 8.41 8.41 2dpfA1 HIS 14 HA 0.03 0.13 0.87 -0.75 4.63 4.91 2dpfA1 HIS 14 HB2 0.07 0.13 0.07 -0.04 3.26 3.49 2dpfA1 HIS 14 HB3 0.05 0.00 0.08 -0.04 3.20 3.29 2dpfA1 HIS 14 HD2 0.04 0.01 0.05 -0.04 6.97 7.02 2dpfA1 HIS 14 HE1 0.03 -0.04 -0.05 -0.04 7.75 7.65 2dpfA1 SER 15 H 0.10 0.22 0.19 -0.55 8.46 8.42 2dpfA1 SER 15 HA 0.06 0.21 1.10 -0.75 4.49 5.10 2dpfA1 SER 15 HB2 0.04 0.01 -0.16 -0.04 3.95 3.80 2dpfA1 SER 15 HB3 0.06 0.02 -0.16 -0.04 3.93 3.81 2dpfA1 LEU 16 H 0.03 0.48 0.38 -0.55 8.37 8.71 2dpfA1 LEU 16 HA 0.05 0.35 0.79 -0.75 4.35 4.79 2dpfA1 LEU 16 HB2 0.01 -0.11 0.06 -0.04 1.64 1.56 2dpfA1 LEU 16 HB3 0.04 0.01 0.00 -0.04 1.64 1.65 2dpfA1 LEU 16 HG 0.02 -0.04 -0.18 -0.04 1.64 1.40 2dpfA1 LEU 16 HD13 0.03 -0.01 -0.29 -0.04 0.93 0.61 2dpfA1 LEU 16 HD23 0.05 0.00 -0.37 -0.04 0.89 0.53 2dpfA1 GLN 17 H 0.06 0.79 0.34 -0.55 8.47 9.11 2dpfA1 GLN 17 HA 0.08 0.18 0.87 -0.75 4.36 4.75 2dpfA1 GLN 17 HB2 0.04 -0.04 -0.28 -0.04 2.15 1.83 2dpfA1 GLN 17 HB3 0.04 0.04 -0.01 -0.04 2.02 2.05 2dpfA1 GLN 17 HG2 0.04 -0.08 -0.21 -0.04 2.40 2.12 2dpfA1 GLN 17 HG3 0.06 0.23 -0.02 -0.04 2.39 2.61 2dpfA1 GLN 17 HE21 0.01 -0.05 -0.07 -0.04 6.97 6.81 2dpfA1 GLN 17 HE22 0.02 0.04 -0.08 -0.04 7.69 7.63 2dpfA1 ALA 18 H 0.13 0.68 0.07 -0.55 8.40 8.74 2dpfA1 ALA 18 HA 0.08 0.06 0.63 -0.75 4.34 4.35 2dpfA1 ALA 18 HB3 0.10 0.00 -0.27 -0.04 1.41 1.20 2dpfA1 GLY 19 H 0.07 0.14 0.10 -0.55 8.43 8.20 2dpfA1 GLY 19 HA2 0.05 0.05 0.37 -0.51 4.01 3.97 2dpfA1 GLY 19 HA3 0.11 0.03 0.54 -0.51 4.01 4.18 2dpfA1 ALA 20 H 0.01 0.18 0.28 -0.55 8.40 8.32 2dpfA1 ALA 20 HA -0.08 0.12 0.57 -0.75 4.34 4.20 2dpfA1 ALA 20 HB3 -0.27 -0.00 0.14 -0.04 1.41 1.24 2dpfA1 TYR 21 H 0.16 0.51 -0.20 -0.55 8.29 8.22 2dpfA1 TYR 21 HA 0.08 0.30 1.10 -0.75 4.56 5.29 2dpfA1 TYR 21 HB2 0.06 0.09 0.05 -0.04 3.06 3.22 2dpfA1 TYR 21 HB3 0.08 0.01 0.00 -0.04 2.98 3.03 2dpfA1 TYR 21 HD2 0.06 0.10 0.00 -0.04 7.15 7.28 2dpfA1 TYR 21 HE2 0.05 0.07 -0.07 -0.04 6.85 6.86 2dpfA1 THR 22 H 0.25 0.52 0.38 -0.55 8.28 8.88 2dpfA1 THR 22 HA 0.11 0.34 0.95 -0.75 4.39 5.04 2dpfA1 THR 22 HB 0.09 0.04 -0.04 -0.04 4.32 4.37 2dpfA1 THR 22 HG23 0.03 0.01 -0.26 -0.04 1.22 0.96 2dpfA1 LEU 23 H 0.07 0.70 0.26 -0.55 8.37 8.84 2dpfA1 LEU 23 HA 0.01 0.26 0.99 -0.75 4.35 4.86 2dpfA1 LEU 23 HB2 -0.14 0.01 -0.10 -0.04 1.64 1.37 2dpfA1 LEU 23 HB3 -0.09 -0.07 0.13 -0.04 1.64 1.57 2dpfA1 LEU 23 HG -0.20 -0.01 -0.33 -0.04 1.64 1.06 2dpfA1 LEU 23 HD13 -0.43 0.04 -0.23 -0.04 0.93 0.27 2dpfA1 LEU 23 HD23 -0.63 -0.01 -0.17 -0.04 0.89 0.04 2dpfA1 THR 24 H 0.08 0.68 0.25 -0.55 8.28 8.75 2dpfA1 THR 24 HA 0.05 0.33 1.10 -0.75 4.39 5.12 2dpfA1 THR 24 HB 0.21 -0.08 -0.01 -0.04 4.32 4.40 2dpfA1 THR 24 HG23 0.05 0.01 -0.44 -0.04 1.22 0.80 2dpfA1 ILE 25 H 0.04 0.57 0.16 -0.55 8.25 8.48 2dpfA1 ILE 25 HA -0.02 0.08 0.77 -0.75 4.18 4.25 2dpfA1 ILE 25 HB 0.01 -0.02 -0.09 -0.04 1.89 1.74 2dpfA1 ILE 25 HG12 0.00 -0.03 -0.29 -0.04 1.49 1.13 2dpfA1 ILE 25 HG13 0.03 -0.03 -0.47 -0.04 1.21 0.69 2dpfA1 ILE 25 HG23 0.06 0.05 -0.09 -0.04 0.93 0.90 2dpfA1 ILE 25 HD13 0.05 0.00 -0.75 -0.04 0.88 0.14 2dpfA1 GLN 26 H -0.01 0.64 0.10 -0.55 8.47 8.66 2dpfA1 GLN 26 HA 0.03 0.09 0.63 -0.75 4.36 4.35 2dpfA1 GLN 26 HB2 -0.01 -0.07 0.06 -0.04 2.15 2.10 2dpfA1 GLN 26 HB3 0.01 -0.12 0.07 -0.04 2.02 1.94 2dpfA1 GLN 26 HG2 0.04 0.03 -0.05 -0.04 2.40 2.38 2dpfA1 GLN 26 HG3 0.03 0.14 -0.06 -0.04 2.39 2.46 2dpfA1 GLN 26 HE21 0.09 0.01 -0.05 -0.04 6.97 6.98 2dpfA1 GLN 26 HE22 0.17 0.05 -0.06 -0.04 7.69 7.80 2dpfA1 ASN 27 H 0.02 0.23 0.19 -0.55 8.53 8.42 2dpfA1 ASN 27 HA 0.05 0.13 0.45 -0.75 4.76 4.64 2dpfA1 ASN 27 HB2 0.02 0.11 0.15 -0.04 2.88 3.13 2dpfA1 ASN 27 HB3 0.01 0.01 0.17 -0.04 2.79 2.94 2dpfA1 ASN 27 HD21 -0.01 0.03 0.03 -0.04 7.03 7.04 2dpfA1 ASN 27 HD22 -0.00 0.05 0.00 -0.04 7.74 7.75 2dpfA1 LYS 28 H 0.01 0.08 -0.17 -0.55 8.42 7.78 2dpfA1 LYS 28 HA 0.02 0.32 0.70 -0.75 4.32 4.59 2dpfA1 LYS 28 HB2 -0.00 -0.02 0.13 -0.04 1.87 1.93 2dpfA1 LYS 28 HB3 -0.00 -0.20 0.35 -0.04 1.79 1.90 2dpfA1 LYS 28 HG2 0.00 0.11 0.10 -0.04 1.46 1.63 2dpfA1 LYS 28 HG3 -0.00 -0.06 0.06 -0.04 1.46 1.42 2dpfA1 LYS 28 HD2 -0.00 -0.00 0.05 -0.04 1.69 1.69 2dpfA1 LYS 28 HD3 -0.00 0.00 0.09 -0.04 1.68 1.73 2dpfA1 LYS 28 HE2 -0.00 0.03 0.04 -0.04 2.99 3.01 2dpfA1 LYS 28 HE3 -0.00 -0.01 0.03 -0.04 2.99 2.97 2dpfA1 CYS 29 H 0.02 0.46 -0.86 -0.55 8.50 7.57 2dpfA1 CYS 29 HA 0.02 0.10 0.09 -0.75 4.58 4.04 2dpfA1 CYS 29 HB2 0.02 0.22 -0.09 -0.04 2.97 3.08 2dpfA1 CYS 29 HB3 0.04 0.01 -0.02 -0.04 2.97 2.96 2dpfA1 ASN 30 H -0.04 0.01 -0.39 -0.55 8.53 7.56 2dpfA1 ASN 30 HA -0.17 0.02 0.53 -0.75 4.76 4.39 2dpfA1 ASN 30 HB2 -0.09 0.00 -0.07 -0.04 2.88 2.68 2dpfA1 ASN 30 HB3 -0.10 0.03 -0.04 -0.04 2.79 2.64 2dpfA1 ASN 30 HD21 -0.22 0.05 -0.03 -0.04 7.03 6.80 2dpfA1 ASN 30 HD22 -0.13 0.06 -0.06 -0.04 7.74 7.57 2dpfA1 LEU 31 H -0.35 0.10 0.15 -0.55 8.37 7.72 2dpfA1 LEU 31 HA -0.12 0.26 0.80 -0.75 4.35 4.54 2dpfA1 LEU 31 HB2 -0.23 0.05 -0.04 -0.04 1.64 1.37 2dpfA1 LEU 31 HB3 -0.48 -0.10 0.12 -0.04 1.64 1.14 2dpfA1 LEU 31 HG -0.01 0.02 -0.37 -0.04 1.64 1.23 2dpfA1 LEU 31 HD13 -0.09 0.05 -0.30 -0.04 0.93 0.55 2dpfA1 LEU 31 HD23 -0.19 0.00 -0.18 -0.04 0.89 0.49 2dpfA1 VAL 32 H -0.08 0.72 0.28 -0.55 8.24 8.60 2dpfA1 VAL 32 HA -0.28 0.21 1.19 -0.75 4.13 4.50 2dpfA1 VAL 32 HB -0.17 -0.01 0.02 -0.04 2.12 1.92 2dpfA1 VAL 32 HG13 -0.81 0.03 -0.12 -0.04 0.97 0.02 2dpfA1 VAL 32 HG23 -0.18 -0.01 -0.28 -0.04 0.95 0.44 2dpfA1 LYS 33 H -0.02 0.79 0.39 -0.55 8.42 9.02 2dpfA1 LYS 33 HA 0.05 0.30 1.14 -0.75 4.32 5.06 2dpfA1 LYS 33 HB2 0.28 -0.04 -0.00 -0.04 1.87 2.07 2dpfA1 LYS 33 HB3 0.33 -0.09 0.16 -0.04 1.79 2.15 2dpfA1 LYS 33 HG2 0.24 -0.04 -0.19 -0.04 1.46 1.43 2dpfA1 LYS 33 HG3 0.18 0.08 0.05 -0.04 1.46 1.72 2dpfA1 LYS 33 HD2 0.09 0.28 0.03 -0.04 1.69 2.05 2dpfA1 LYS 33 HD3 0.29 -0.09 -0.03 -0.04 1.68 1.81 2dpfA1 LYS 33 HE2 0.22 -0.09 -0.07 -0.04 2.99 3.00 2dpfA1 LYS 33 HE3 0.15 -0.04 -0.10 -0.04 2.99 2.97 2dpfA1 TYR 34 H 0.25 0.79 0.41 -0.55 8.29 9.18 2dpfA1 TYR 34 HA 0.08 0.31 0.97 -0.75 4.56 5.16 2dpfA1 TYR 34 HB2 0.03 -0.02 -0.01 -0.04 3.06 3.02 2dpfA1 TYR 34 HB3 0.01 -0.15 -0.26 -0.04 2.98 2.54 2dpfA1 TYR 34 HD2 0.01 0.06 -0.47 -0.04 7.15 6.71 2dpfA1 TYR 34 HE2 -0.01 -0.00 -0.12 -0.04 6.85 6.68 2dpfA1 GLN 35 H 0.14 0.66 0.18 -0.55 8.47 8.90 2dpfA1 GLN 35 HA -0.30 0.24 0.80 -0.75 4.36 4.35 2dpfA1 GLN 35 HB2 0.06 0.02 -0.04 -0.04 2.15 2.15 2dpfA1 GLN 35 HB3 0.02 0.02 0.15 -0.04 2.02 2.18 2dpfA1 GLN 35 HG2 -0.16 -0.00 -0.19 -0.04 2.40 2.01 2dpfA1 GLN 35 HG3 -0.66 -0.02 -0.04 -0.04 2.39 1.63 2dpfA1 GLN 35 HE21 0.10 0.00 -0.02 -0.04 6.97 7.01 2dpfA1 GLN 35 HE22 0.07 0.00 -0.01 -0.04 7.69 7.71 2dpfA1 ASN 36 H -0.13 0.85 0.25 -0.55 8.53 8.95 2dpfA1 ASN 36 HA -0.06 0.06 0.35 -0.75 4.76 4.36 2dpfA1 ASN 36 HB2 -0.05 0.12 -0.04 -0.04 2.88 2.86 2dpfA1 ASN 36 HB3 -0.04 -0.00 0.23 -0.04 2.79 2.94 2dpfA1 ASN 36 HD21 -0.09 -0.02 0.00 -0.04 7.03 6.89 2dpfA1 ASN 36 HD22 -0.07 0.03 -0.08 -0.04 7.74 7.57 2dpfA1 GLY 37 H 0.01 0.08 -0.34 -0.55 8.43 7.64 2dpfA1 GLY 37 HA2 -0.15 -0.02 0.20 -0.51 4.01 3.53 2dpfA1 GLY 37 HA3 -0.05 0.14 0.42 -0.51 4.01 4.01 2dpfA1 ARG 38 H 0.07 0.55 -0.58 -0.55 8.46 7.95 2dpfA1 ARG 38 HA 0.11 0.09 0.69 -0.75 4.34 4.48 2dpfA1 ARG 38 HB2 0.04 0.05 0.05 -0.04 1.90 1.99 2dpfA1 ARG 38 HB3 0.06 0.05 0.14 -0.04 1.80 2.00 2dpfA1 ARG 38 HG2 0.06 0.02 -0.09 -0.04 1.67 1.62 2dpfA1 ARG 38 HG3 0.04 -0.02 -0.01 -0.04 1.67 1.64 2dpfA1 ARG 38 HD2 0.06 -0.05 -0.31 -0.04 3.22 2.88 2dpfA1 ARG 38 HD3 0.04 0.02 -0.09 -0.04 3.22 3.15 2dpfA1 GLN 39 H 0.13 0.16 0.15 -0.55 8.47 8.36 2dpfA1 GLN 39 HA -0.21 0.13 0.51 -0.75 4.36 4.04 2dpfA1 GLN 39 HB2 -0.04 -0.01 0.07 -0.04 2.15 2.13 2dpfA1 GLN 39 HB3 -0.01 -0.00 0.17 -0.04 2.02 2.13 2dpfA1 GLN 39 HG2 -0.12 0.01 -0.31 -0.04 2.40 1.94 2dpfA1 GLN 39 HG3 -0.31 0.06 -0.05 -0.04 2.39 2.06 2dpfA1 GLN 39 HE21 -0.16 -0.04 -0.07 -0.04 6.97 6.66 2dpfA1 GLN 39 HE22 -0.21 -0.00 -0.19 -0.04 7.69 7.24 2dpfA1 ILE 40 H 0.01 0.58 0.48 -0.55 8.25 8.77 2dpfA1 ILE 40 HA 0.07 0.19 0.96 -0.75 4.18 4.65 2dpfA1 ILE 40 HB 0.15 -0.03 0.05 -0.04 1.89 2.02 2dpfA1 ILE 40 HG12 0.17 0.04 -0.15 -0.04 1.49 1.51 2dpfA1 ILE 40 HG13 0.21 -0.02 -0.09 -0.04 1.21 1.27 2dpfA1 ILE 40 HG23 0.12 0.03 -0.08 -0.04 0.93 0.95 2dpfA1 ILE 40 HD13 0.30 -0.01 -0.14 -0.04 0.88 0.99 2dpfA1 TRP 41 H 0.07 0.36 0.30 -0.55 7.97 8.15 2dpfA1 TRP 41 HA -0.04 0.15 0.59 -0.75 4.62 4.57 2dpfA1 TRP 41 HB2 0.02 0.15 -0.08 -0.04 3.23 3.27 2dpfA1 TRP 41 HB3 0.03 -0.08 -0.02 -0.04 3.23 3.12 2dpfA1 TRP 41 HD1 0.01 0.04 0.07 -0.04 7.22 7.30 2dpfA1 TRP 41 HE1 0.06 0.02 -0.01 -0.04 10.20 10.23 2dpfA1 TRP 41 HE3 -0.04 -0.11 -0.33 -0.04 7.59 7.07 2dpfA1 TRP 41 HZ2 0.13 0.05 -0.10 -0.04 7.44 7.48 2dpfA1 TRP 41 HZ3 -0.28 -0.06 -0.30 -0.04 7.13 6.45 2dpfA1 TRP 41 HH2 -0.81 -0.03 -0.14 -0.04 7.19 6.17 2dpfA1 ALA 42 H -1.40 0.38 0.22 -0.55 8.40 7.06 2dpfA1 ALA 42 HA -0.99 0.31 0.83 -0.75 4.34 3.74 2dpfA1 ALA 42 HB3 -0.47 -0.02 0.01 -0.04 1.41 0.90 2dpfA1 SER 43 H -0.99 0.49 0.32 -0.55 8.46 7.74 2dpfA1 SER 43 HA -0.88 0.16 0.52 -0.75 4.49 3.54 2dpfA1 SER 43 HB2 -1.35 0.10 0.07 -0.04 3.95 2.74 2dpfA1 SER 43 HB3 -1.40 0.04 0.10 -0.04 3.93 2.64 2dpfA1 ASN 44 H -0.51 -0.07 -0.29 -0.55 8.53 7.11 2dpfA1 ASN 44 HA -0.22 -0.06 0.26 -0.75 4.76 3.98 2dpfA1 ASN 44 HB2 -0.14 0.30 -0.02 -0.04 2.88 2.99 2dpfA1 ASN 44 HB3 -0.11 -0.00 0.20 -0.04 2.79 2.85 2dpfA1 ASN 44 HD21 -0.17 -0.02 -0.02 -0.04 7.03 6.78 2dpfA1 ASN 44 HD22 -0.10 0.04 -0.04 -0.04 7.74 7.60 2dpfA1 THR 45 H -0.20 -0.12 -0.11 -0.55 8.28 7.30 2dpfA1 THR 45 HA -0.03 0.34 0.82 -0.75 4.39 4.76 2dpfA1 THR 45 HB 0.01 -0.02 0.06 -0.04 4.32 4.34 2dpfA1 THR 45 HG23 0.08 0.07 -0.22 -0.04 1.22 1.11 2dpfA1 ASP 46 H -0.09 0.04 -0.15 -0.55 8.40 7.66 2dpfA1 ASP 46 HA -0.04 -0.01 0.35 -0.75 4.63 4.17 2dpfA1 ASP 46 HB2 -0.07 -0.08 0.06 -0.04 2.71 2.58 2dpfA1 ASP 46 HB3 -0.05 0.08 0.02 -0.04 2.70 2.70 2dpfA1 ARG 47 H -0.01 0.29 0.35 -0.55 8.46 8.54 2dpfA1 ARG 47 HA 0.01 0.02 0.46 -0.75 4.34 4.07 2dpfA1 ARG 47 HB2 -0.01 0.22 -0.09 -0.04 1.90 1.98 2dpfA1 ARG 47 HB3 0.00 -0.01 0.20 -0.04 1.80 1.96 2dpfA1 ARG 47 HG2 -0.00 -0.02 0.07 -0.04 1.67 1.68 2dpfA1 ARG 47 HG3 -0.01 -0.12 -0.15 -0.04 1.67 1.35 2dpfA1 ARG 47 HD2 -0.01 0.04 -0.06 -0.04 3.22 3.15 2dpfA1 ARG 47 HD3 -0.00 0.02 0.00 -0.04 3.22 3.20 2dpfA1 ARG 48 H 0.01 0.42 -0.36 -0.55 8.46 7.98 2dpfA1 ARG 48 HA 0.03 0.12 0.59 -0.75 4.34 4.32 2dpfA1 ARG 48 HB2 0.03 0.07 0.01 -0.04 1.90 1.98 2dpfA1 ARG 48 HB3 0.04 -0.05 0.11 -0.04 1.80 1.86 2dpfA1 ARG 48 HG2 0.01 0.06 -0.24 -0.04 1.67 1.45 2dpfA1 ARG 48 HG3 0.01 -0.13 -0.12 -0.04 1.67 1.38 2dpfA1 ARG 48 HD2 0.02 0.01 0.01 -0.04 3.22 3.22 2dpfA1 ARG 48 HD3 0.05 0.03 0.05 -0.04 3.22 3.30 2dpfA1 GLY 49 H 0.04 0.23 -0.27 -0.55 8.43 7.88 2dpfA1 GLY 49 HA2 0.08 0.09 0.28 -0.51 4.01 3.95 2dpfA1 GLY 49 HA3 0.09 0.01 0.32 -0.51 4.01 3.91 2dpfA1 SER 50 H 0.18 0.17 0.21 -0.55 8.46 8.46 2dpfA1 SER 50 HA 0.03 0.24 0.86 -0.75 4.49 4.87 2dpfA1 SER 50 HB2 -0.06 -0.02 0.11 -0.04 3.95 3.93 2dpfA1 SER 50 HB3 -0.01 0.07 -0.11 -0.04 3.93 3.84 2dpfA1 GLY 51 H 0.00 0.13 0.22 -0.55 8.43 8.23 2dpfA1 GLY 51 HA2 0.04 0.01 0.43 -0.51 4.01 3.98 2dpfA1 GLY 51 HA3 0.03 0.03 0.45 -0.51 4.01 4.01 2dpfA1 CYS 52 H 0.07 0.29 -0.08 -0.55 8.50 8.23 2dpfA1 CYS 52 HA 0.12 0.19 0.54 -0.75 4.58 4.67 2dpfA1 CYS 52 HB2 0.06 -0.03 -0.01 -0.04 2.97 2.94 2dpfA1 CYS 52 HB3 0.06 0.03 -0.15 -0.04 2.97 2.87 2dpfA1 ARG 53 H 0.10 0.65 0.39 -0.55 8.46 9.05 2dpfA1 ARG 53 HA 0.03 0.15 0.72 -0.75 4.34 4.48 2dpfA1 ARG 53 HB2 -0.17 0.03 0.01 -0.04 1.90 1.73 2dpfA1 ARG 53 HB3 0.02 0.01 -0.12 -0.04 1.80 1.67 2dpfA1 ARG 53 HG2 0.15 0.10 -0.00 -0.04 1.67 1.87 2dpfA1 ARG 53 HG3 0.12 -0.06 -0.29 -0.04 1.67 1.41 2dpfA1 ARG 53 HD2 -0.07 -0.01 -0.13 -0.04 3.22 2.97 2dpfA1 ARG 53 HD3 0.08 0.03 -0.11 -0.04 3.22 3.18 2dpfA1 LEU 54 H -0.03 0.74 0.34 -0.55 8.37 8.87 2dpfA1 LEU 54 HA 0.03 0.26 1.08 -0.75 4.35 4.97 2dpfA1 LEU 54 HB2 0.03 -0.05 -0.08 -0.04 1.64 1.50 2dpfA1 LEU 54 HB3 0.02 -0.01 0.13 -0.04 1.64 1.73 2dpfA1 LEU 54 HG 0.06 0.02 -0.30 -0.04 1.64 1.39 2dpfA1 LEU 54 HD13 0.15 0.03 -0.20 -0.04 0.93 0.86 2dpfA1 LEU 54 HD23 0.01 -0.01 -0.19 -0.04 0.89 0.66 2dpfA1 THR 55 H 0.00 0.68 0.37 -0.55 8.28 8.79 2dpfA1 THR 55 HA 0.03 0.27 0.86 -0.75 4.39 4.79 2dpfA1 THR 55 HB 0.06 -0.02 -0.22 -0.04 4.32 4.10 2dpfA1 THR 55 HG23 0.13 -0.01 -0.15 -0.04 1.22 1.14 2dpfA1 LEU 56 H 0.05 0.43 0.15 -0.55 8.37 8.46 2dpfA1 LEU 56 HA 0.04 0.19 0.86 -0.75 4.35 4.69 2dpfA1 LEU 56 HB2 0.07 -0.00 -0.16 -0.04 1.64 1.51 2dpfA1 LEU 56 HB3 0.07 0.01 -0.11 -0.04 1.64 1.57 2dpfA1 LEU 56 HG 0.06 0.06 -0.26 -0.04 1.64 1.46 2dpfA1 LEU 56 HD13 0.03 0.04 -0.30 -0.04 0.93 0.66 2dpfA1 LEU 56 HD23 0.13 -0.02 -0.32 -0.04 0.89 0.63 2dpfA1 LEU 57 H 0.01 0.76 0.19 -0.55 8.37 8.78 2dpfA1 LEU 57 HA 0.05 0.15 0.54 -0.75 4.35 4.33 2dpfA1 LEU 57 HB2 -0.01 -0.15 0.08 -0.04 1.64 1.52 2dpfA1 LEU 57 HB3 0.01 -0.05 0.14 -0.04 1.64 1.70 2dpfA1 LEU 57 HG 0.00 0.19 -0.03 -0.04 1.64 1.76 2dpfA1 LEU 57 HD13 0.01 -0.00 -0.06 -0.04 0.93 0.83 2dpfA1 LEU 57 HD23 0.10 0.01 -0.16 -0.04 0.89 0.80 2dpfA1 SER 58 H 0.04 0.20 0.17 -0.55 8.46 8.32 2dpfA1 SER 58 HA 0.12 0.16 0.47 -0.75 4.49 4.49 2dpfA1 SER 58 HB2 0.08 0.10 0.21 -0.04 3.95 4.30 2dpfA1 SER 58 HB3 0.06 0.04 0.16 -0.04 3.93 4.15 2dpfA1 ASP 59 H -0.01 -0.02 -0.41 -0.55 8.40 7.41 2dpfA1 ASP 59 HA 0.08 0.38 0.70 -0.75 4.63 5.03 2dpfA1 ASP 59 HB2 0.09 0.25 0.07 -0.04 2.71 3.08 2dpfA1 ASP 59 HB3 0.02 -0.02 -0.08 -0.04 2.70 2.59 2dpfA1 GLY 60 H -0.26 0.46 -0.42 -0.55 8.43 7.66 2dpfA1 GLY 60 HA2 -0.50 0.01 0.13 -0.51 4.01 3.14 2dpfA1 GLY 60 HA3 -1.03 0.15 0.37 -0.51 4.01 2.99 2dpfA1 ASN 61 H -0.07 -0.09 -0.37 -0.55 8.53 7.45 2dpfA1 ASN 61 HA -0.01 0.23 0.53 -0.75 4.76 4.76 2dpfA1 ASN 61 HB2 0.17 0.05 -0.09 -0.04 2.88 2.97 2dpfA1 ASN 61 HB3 0.02 -0.09 -0.01 -0.04 2.79 2.67 2dpfA1 ASN 61 HD21 0.14 0.02 -0.09 -0.04 7.03 7.06 2dpfA1 ASN 61 HD22 0.04 0.02 -0.11 -0.04 7.74 7.65 2dpfA1 LEU 62 H -0.04 0.07 0.28 -0.55 8.37 8.14 2dpfA1 LEU 62 HA 0.04 0.25 0.92 -0.75 4.35 4.81 2dpfA1 LEU 62 HB2 0.10 0.09 0.04 -0.04 1.64 1.83 2dpfA1 LEU 62 HB3 0.11 -0.14 0.18 -0.04 1.64 1.76 2dpfA1 LEU 62 HG 0.34 0.00 -0.24 -0.04 1.64 1.69 2dpfA1 LEU 62 HD13 0.12 0.05 -0.17 -0.04 0.93 0.89 2dpfA1 LEU 62 HD23 0.40 0.00 -0.13 -0.04 0.89 1.12 2dpfA1 VAL 63 H -0.01 0.74 0.37 -0.55 8.24 8.80 2dpfA1 VAL 63 HA -0.02 0.25 1.20 -0.75 4.13 4.81 2dpfA1 VAL 63 HB -0.18 -0.08 -0.21 -0.04 2.12 1.61 2dpfA1 VAL 63 HG13 -0.39 0.01 -0.08 -0.04 0.97 0.47 2dpfA1 VAL 63 HG23 -0.49 0.03 -0.14 -0.04 0.95 0.30 2dpfA1 ILE 64 H 0.10 0.68 0.39 -0.55 8.25 8.87 2dpfA1 ILE 64 HA 0.04 0.28 1.05 -0.75 4.18 4.80 2dpfA1 ILE 64 HB 0.23 -0.14 0.22 -0.04 1.89 2.16 2dpfA1 ILE 64 HG12 0.10 0.02 -0.10 -0.04 1.49 1.47 2dpfA1 ILE 64 HG13 0.44 -0.04 -0.15 -0.04 1.21 1.43 2dpfA1 ILE 64 HG23 0.08 0.03 -0.19 -0.04 0.93 0.82 2dpfA1 ILE 64 HD13 -0.05 0.02 -0.10 -0.04 0.88 0.70 2dpfA1 TYR 65 H 0.09 0.58 0.30 -0.55 8.29 8.72 2dpfA1 TYR 65 HA 0.06 0.36 0.98 -0.75 4.56 5.20 2dpfA1 TYR 65 HB2 0.03 -0.03 0.03 -0.04 3.06 3.05 2dpfA1 TYR 65 HB3 0.03 0.06 -0.03 -0.04 2.98 2.99 2dpfA1 TYR 65 HD2 0.02 0.05 -0.34 -0.04 7.15 6.83 2dpfA1 TYR 65 HE2 0.01 -0.02 -0.12 -0.04 6.85 6.67 2dpfA1 ASP 66 H 0.17 0.34 0.19 -0.55 8.40 8.55 2dpfA1 ASP 66 HA 0.14 0.16 0.69 -0.75 4.63 4.87 2dpfA1 ASP 66 HB2 0.17 -0.03 0.21 -0.04 2.71 3.02 2dpfA1 ASP 66 HB3 0.11 0.09 0.03 -0.04 2.70 2.89 2dpfA1 HIS 67 H 0.34 0.48 0.19 -0.55 8.41 8.88 2dpfA1 HIS 67 HA 0.05 0.16 0.38 -0.75 4.63 4.47 2dpfA1 HIS 67 HB2 0.04 0.00 0.15 -0.04 3.26 3.41 2dpfA1 HIS 67 HB3 0.04 0.09 0.18 -0.04 3.20 3.47 2dpfA1 HIS 67 HD2 0.02 0.02 -0.07 -0.04 6.97 6.89 2dpfA1 HIS 67 HE1 0.02 -0.00 -0.01 -0.04 7.75 7.71 2dpfA1 ASN 68 H -0.23 -0.02 -0.41 -0.55 8.53 7.32 2dpfA1 ASN 68 HA -0.22 0.23 0.76 -0.75 4.76 4.77 2dpfA1 ASN 68 HB2 -0.21 -0.07 0.03 -0.04 2.88 2.59 2dpfA1 ASN 68 HB3 -0.14 0.05 0.13 -0.04 2.79 2.78 2dpfA1 ASN 68 HD21 -0.14 0.02 -0.03 -0.04 7.03 6.84 2dpfA1 ASN 68 HD22 -0.14 0.00 -0.00 -0.04 7.74 7.55 2dpfA1 ASN 69 H -0.04 0.53 -0.33 -0.55 8.53 8.15 2dpfA1 ASN 69 HA -0.09 0.09 0.25 -0.75 4.76 4.25 2dpfA1 ASN 69 HB2 -0.12 0.20 0.01 -0.04 2.88 2.92 2dpfA1 ASN 69 HB3 -0.29 -0.05 0.13 -0.04 2.79 2.53 2dpfA1 ASN 69 HD21 -0.09 -0.00 -0.11 -0.04 7.03 6.80 2dpfA1 ASN 69 HD22 -0.10 0.02 -0.15 -0.04 7.74 7.47 2dpfA1 ASN 70 H 0.03 -0.08 -0.28 -0.55 8.53 7.66 2dpfA1 ASN 70 HA 0.07 0.14 0.59 -0.75 4.76 4.81 2dpfA1 ASN 70 HB2 0.06 -0.11 0.02 -0.04 2.88 2.81 2dpfA1 ASN 70 HB3 0.06 0.12 -0.07 -0.04 2.79 2.86 2dpfA1 ASN 70 HD21 -0.02 0.04 -0.03 -0.04 7.03 6.98 2dpfA1 ASN 70 HD22 0.00 -0.08 -0.02 -0.04 7.74 7.61 2dpfA1 ASP 71 H 0.13 0.16 0.13 -0.55 8.40 8.28 2dpfA1 ASP 71 HA 0.11 0.17 0.63 -0.75 4.63 4.79 2dpfA1 ASP 71 HB2 0.15 0.01 0.08 -0.04 2.71 2.92 2dpfA1 ASP 71 HB3 0.07 -0.00 0.18 -0.04 2.70 2.90 2dpfA1 VAL 72 H 0.10 0.61 0.33 -0.55 8.24 8.73 2dpfA1 VAL 72 HA 0.10 0.11 0.52 -0.75 4.13 4.11 2dpfA1 VAL 72 HB 0.13 -0.02 0.00 -0.04 2.12 2.20 2dpfA1 VAL 72 HG13 0.11 0.00 -0.12 -0.04 0.97 0.92 2dpfA1 VAL 72 HG23 0.10 0.02 -0.15 -0.04 0.95 0.87 2dpfA1 TRP 73 H 0.19 0.26 0.20 -0.55 7.97 8.08 2dpfA1 TRP 73 HA 0.03 0.17 0.58 -0.75 4.62 4.64 2dpfA1 TRP 73 HB2 0.02 0.18 -0.15 -0.04 3.23 3.24 2dpfA1 TRP 73 HB3 0.03 -0.12 -0.06 -0.04 3.23 3.04 2dpfA1 TRP 73 HD1 0.05 0.12 0.09 -0.04 7.22 7.44 2dpfA1 TRP 73 HE1 0.21 0.04 0.04 -0.04 10.20 10.45 2dpfA1 TRP 73 HE3 0.06 -0.11 -0.41 -0.04 7.59 7.10 2dpfA1 TRP 73 HZ2 0.35 0.04 -0.09 -0.04 7.44 7.70 2dpfA1 TRP 73 HZ3 0.13 -0.05 -0.26 -0.04 7.13 6.91 2dpfA1 TRP 73 HH2 0.23 -0.00 -0.14 -0.04 7.19 7.23 2dpfA1 GLY 74 H -1.14 0.38 0.21 -0.55 8.43 7.33 2dpfA1 GLY 74 HA2 -0.52 0.26 0.83 -0.51 4.01 4.08 2dpfA1 GLY 74 HA3 -0.38 -0.04 0.41 -0.51 4.01 3.50 2dpfA1 SER 75 H -0.40 0.47 0.37 -0.55 8.46 8.35 2dpfA1 SER 75 HA -0.46 0.14 0.59 -0.75 4.49 4.00 2dpfA1 SER 75 HB2 -0.14 0.08 0.12 -0.04 3.95 3.97 2dpfA1 SER 75 HB3 -0.06 0.02 0.18 -0.04 3.93 4.02 2dpfA1 ALA 76 H -0.19 -0.01 -0.13 -0.55 8.40 7.52 2dpfA1 ALA 76 HA 0.19 -0.04 0.20 -0.75 4.34 3.94 2dpfA1 ALA 76 HB3 -0.09 0.06 -0.04 -0.04 1.41 1.30 2dpfA1 CYS 77 H -0.08 0.04 -0.20 -0.55 8.50 7.72 2dpfA1 CYS 77 HA -0.84 0.15 0.73 -0.75 4.58 3.86 2dpfA1 CYS 77 HB2 -0.29 0.17 -0.21 -0.04 2.97 2.60 2dpfA1 CYS 77 HB3 -0.21 -0.10 -0.06 -0.04 2.97 2.56 2dpfA1 TRP 78 H -1.23 0.26 0.10 -0.55 7.97 6.55 2dpfA1 TRP 78 HA -0.17 0.24 0.80 -0.75 4.62 4.74 2dpfA1 TRP 78 HB2 -0.08 0.15 0.01 -0.04 3.23 3.26 2dpfA1 TRP 78 HB3 -0.11 -0.14 -0.19 -0.04 3.23 2.75 2dpfA1 TRP 78 HD1 -0.03 0.07 -0.23 -0.04 7.22 6.99 2dpfA1 TRP 78 HE1 -0.03 0.00 -0.05 -0.04 10.20 10.09 2dpfA1 TRP 78 HE3 -0.10 -0.10 -0.41 -0.04 7.59 6.94 2dpfA1 TRP 78 HZ2 -0.04 0.01 -0.04 -0.04 7.44 7.33 2dpfA1 TRP 78 HZ3 -0.09 -0.07 -0.17 -0.04 7.13 6.75 2dpfA1 TRP 78 HH2 -0.06 0.02 -0.05 -0.04 7.19 7.06 2dpfA1 GLY 79 H 0.05 0.69 0.19 -0.55 8.43 8.81 2dpfA1 GLY 79 HA2 0.12 0.14 0.78 -0.51 4.01 4.54 2dpfA1 GLY 79 HA3 0.19 0.04 0.28 -0.51 4.01 4.01 2dpfA1 ASP 80 H 0.18 0.11 0.10 -0.55 8.40 8.25 2dpfA1 ASP 80 HA 0.12 0.03 0.46 -0.75 4.63 4.49 2dpfA1 ASP 80 HB2 0.11 0.02 0.04 -0.04 2.71 2.84 2dpfA1 ASP 80 HB3 0.08 0.04 0.09 -0.04 2.70 2.87 2dpfA1 ASN 81 H 0.09 0.05 0.16 -0.55 8.53 8.28 2dpfA1 ASN 81 HA 0.15 0.10 0.35 -0.75 4.76 4.61 2dpfA1 ASN 81 HB2 0.05 -0.02 0.10 -0.04 2.88 2.98 2dpfA1 ASN 81 HB3 0.06 0.02 0.01 -0.04 2.79 2.83 2dpfA1 ASN 81 HD21 -0.01 -0.00 -0.00 -0.04 7.03 6.97 2dpfA1 ASN 81 HD22 0.01 0.02 0.01 -0.04 7.74 7.74 2dpfA1 GLY 82 H 0.20 0.62 0.26 -0.55 8.43 8.96 2dpfA1 GLY 82 HA2 0.05 0.01 0.34 -0.51 4.01 3.89 2dpfA1 GLY 82 HA3 0.03 0.02 0.52 -0.51 4.01 4.07 2dpfA1 LYS 83 H -0.10 0.13 0.22 -0.55 8.42 8.11 2dpfA1 LYS 83 HA 0.12 0.17 1.01 -0.75 4.32 4.86 2dpfA1 LYS 83 HB2 -0.04 -0.07 0.13 -0.04 1.87 1.86 2dpfA1 LYS 83 HB3 0.01 0.05 0.03 -0.04 1.79 1.84 2dpfA1 LYS 83 HG2 0.04 0.07 0.04 -0.04 1.46 1.57 2dpfA1 LYS 83 HG3 0.02 -0.03 -0.27 -0.04 1.46 1.14 2dpfA1 LYS 83 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.59 2dpfA1 LYS 83 HD3 -0.00 0.00 -0.01 -0.04 1.68 1.63 2dpfA1 LYS 83 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.92 2dpfA1 LYS 83 HE3 0.01 0.03 -0.00 -0.04 2.99 2.99 2dpfA1 TYR 84 H 0.24 0.14 0.22 -0.55 8.29 8.34 2dpfA1 TYR 84 HA 0.07 0.28 0.99 -0.75 4.56 5.14 2dpfA1 TYR 84 HB2 0.06 -0.06 -0.07 -0.04 3.06 2.95 2dpfA1 TYR 84 HB3 0.07 0.06 -0.05 -0.04 2.98 3.01 2dpfA1 TYR 84 HD2 0.05 0.01 -0.51 -0.04 7.15 6.66 2dpfA1 TYR 84 HE2 0.04 0.18 -0.33 -0.04 6.85 6.70 2dpfA1 ALA 85 H 0.24 0.70 0.31 -0.55 8.40 9.10 2dpfA1 ALA 85 HA 0.14 0.16 0.95 -0.75 4.34 4.83 2dpfA1 ALA 85 HB3 0.11 0.01 -0.05 -0.04 1.41 1.43 2dpfA1 LEU 86 H 0.13 0.72 0.26 -0.55 8.37 8.93 2dpfA1 LEU 86 HA 0.15 0.22 0.83 -0.75 4.35 4.79 2dpfA1 LEU 86 HB2 0.12 -0.02 -0.04 -0.04 1.64 1.66 2dpfA1 LEU 86 HB3 0.11 0.05 0.16 -0.04 1.64 1.92 2dpfA1 LEU 86 HG 0.12 -0.03 -0.42 -0.04 1.64 1.28 2dpfA1 LEU 86 HD13 0.27 0.02 -0.33 -0.04 0.93 0.85 2dpfA1 LEU 86 HD23 0.10 -0.01 -0.19 -0.04 0.89 0.75 2dpfA1 VAL 87 H 0.19 0.74 0.28 -0.55 8.24 8.90 2dpfA1 VAL 87 HA 0.12 0.32 1.12 -0.75 4.13 4.94 2dpfA1 VAL 87 HB 0.29 -0.05 0.10 -0.04 2.12 2.41 2dpfA1 VAL 87 HG13 0.08 -0.01 -0.25 -0.04 0.97 0.75 2dpfA1 VAL 87 HG23 0.13 0.01 -0.20 -0.04 0.95 0.85 2dpfA1 LEU 88 H 0.09 0.76 0.23 -0.55 8.37 8.91 2dpfA1 LEU 88 HA 0.13 0.07 0.71 -0.75 4.35 4.51 2dpfA1 LEU 88 HB2 0.05 -0.05 -0.08 -0.04 1.64 1.52 2dpfA1 LEU 88 HB3 0.07 0.02 0.03 -0.04 1.64 1.72 2dpfA1 LEU 88 HG 0.09 0.05 -0.45 -0.04 1.64 1.29 2dpfA1 LEU 88 HD13 0.07 0.01 -0.29 -0.04 0.93 0.68 2dpfA1 LEU 88 HD23 0.09 -0.05 -0.48 -0.04 0.89 0.41 2dpfA1 GLN 89 H 0.05 0.79 0.19 -0.55 8.47 8.95 2dpfA1 GLN 89 HA 0.05 0.15 0.72 -0.75 4.36 4.53 2dpfA1 GLN 89 HB2 -0.01 0.01 0.10 -0.04 2.15 2.22 2dpfA1 GLN 89 HB3 0.03 -0.11 0.08 -0.04 2.02 1.97 2dpfA1 GLN 89 HG2 0.08 0.00 -0.11 -0.04 2.40 2.34 2dpfA1 GLN 89 HG3 0.10 0.13 -0.20 -0.04 2.39 2.38 2dpfA1 GLN 89 HE21 0.05 0.02 -0.05 -0.04 6.97 6.96 2dpfA1 GLN 89 HE22 0.01 -0.12 -0.02 -0.04 7.69 7.52 2dpfA1 LYS 90 H 0.05 0.19 0.13 -0.55 8.42 8.23 2dpfA1 LYS 90 HA 0.15 0.16 0.22 -0.75 4.32 4.11 2dpfA1 LYS 90 HB2 0.06 0.01 0.07 -0.04 1.87 1.97 2dpfA1 LYS 90 HB3 0.10 0.02 0.07 -0.04 1.79 1.93 2dpfA1 LYS 90 HG2 0.08 -0.06 -0.07 -0.04 1.46 1.37 2dpfA1 LYS 90 HG3 0.06 0.03 0.07 -0.04 1.46 1.57 2dpfA1 LYS 90 HD2 0.04 0.02 0.03 -0.04 1.69 1.75 2dpfA1 LYS 90 HD3 0.05 -0.00 0.04 -0.04 1.68 1.73 2dpfA1 LYS 90 HE2 0.04 -0.05 0.06 -0.04 2.99 3.00 2dpfA1 LYS 90 HE3 0.04 0.03 0.04 -0.04 2.99 3.06 2dpfA1 ASP 91 H -0.01 0.01 -0.47 -0.55 8.40 7.38 2dpfA1 ASP 91 HA 0.05 0.20 0.68 -0.75 4.63 4.81 2dpfA1 ASP 91 HB2 -0.02 0.06 0.13 -0.04 2.71 2.84 2dpfA1 ASP 91 HB3 0.01 0.00 0.03 -0.04 2.70 2.69 2dpfA1 GLY 92 H -0.36 0.58 -0.43 -0.55 8.43 7.69 2dpfA1 GLY 92 HA2 -1.59 0.03 0.23 -0.51 4.01 2.17 2dpfA1 GLY 92 HA3 -1.17 0.15 0.57 -0.51 4.01 3.05 2dpfA1 ARG 93 H -0.18 -0.01 -0.36 -0.55 8.46 7.35 2dpfA1 ARG 93 HA -0.17 0.17 0.62 -0.75 4.34 4.21 2dpfA1 ARG 93 HB2 -0.09 -0.08 -0.03 -0.04 1.90 1.65 2dpfA1 ARG 93 HB3 -0.19 0.06 -0.07 -0.04 1.80 1.57 2dpfA1 ARG 93 HG2 -0.15 0.07 -0.14 -0.04 1.67 1.40 2dpfA1 ARG 93 HG3 -0.11 -0.03 -0.11 -0.04 1.67 1.38 2dpfA1 ARG 93 HD2 -0.10 -0.03 -0.06 -0.04 3.22 3.00 2dpfA1 ARG 93 HD3 -0.15 0.03 -0.05 -0.04 3.22 3.01 2dpfA1 PHE 94 H -0.32 0.22 0.11 -0.55 8.34 7.79 2dpfA1 PHE 94 HA -0.04 0.38 1.06 -0.75 4.62 5.27 2dpfA1 PHE 94 HB2 -0.03 -0.00 -0.15 -0.04 3.15 2.94 2dpfA1 PHE 94 HB3 -0.05 -0.01 -0.09 -0.04 3.06 2.88 2dpfA1 PHE 94 HD2 -0.11 0.04 -0.10 -0.04 7.28 7.08 2dpfA1 PHE 94 HE2 -0.31 -0.01 -0.09 -0.04 7.38 6.93 2dpfA1 PHE 94 HZ -1.06 -0.01 -0.12 -0.04 7.32 6.09 2dpfA1 VAL 95 H 0.07 0.59 0.21 -0.55 8.24 8.56 2dpfA1 VAL 95 HA -0.22 0.18 0.96 -0.75 4.13 4.30 2dpfA1 VAL 95 HB -0.15 -0.02 0.02 -0.04 2.12 1.94 2dpfA1 VAL 95 HG13 -0.68 0.02 -0.16 -0.04 0.97 0.11 2dpfA1 VAL 95 HG23 -0.13 0.00 -0.24 -0.04 0.95 0.54 2dpfA1 ILE 96 H -0.19 0.20 0.15 -0.55 8.25 7.86 2dpfA1 ILE 96 HA 0.06 0.22 0.94 -0.75 4.18 4.65 2dpfA1 ILE 96 HB -0.06 0.00 0.13 -0.04 1.89 1.93 2dpfA1 ILE 96 HG12 0.08 -0.03 -0.14 -0.04 1.49 1.36 2dpfA1 ILE 96 HG13 0.02 -0.06 -0.13 -0.04 1.21 1.00 2dpfA1 ILE 96 HG23 0.08 0.05 -0.21 -0.04 0.93 0.81 2dpfA1 ILE 96 HD13 0.02 0.05 -0.01 -0.04 0.88 0.89 2dpfA1 TYR 97 H 0.26 0.76 0.37 -0.55 8.29 9.13 2dpfA1 TYR 97 HA 0.07 0.17 0.91 -0.75 4.56 4.96 2dpfA1 TYR 97 HB2 0.05 -0.01 0.14 -0.04 3.06 3.19 2dpfA1 TYR 97 HB3 0.03 0.02 -0.00 -0.04 2.98 2.98 2dpfA1 TYR 97 HD2 0.03 0.08 -0.01 -0.04 7.15 7.20 2dpfA1 TYR 97 HE2 0.01 -0.01 -0.04 -0.04 6.85 6.76 2dpfA1 GLY 98 H 0.15 0.27 0.20 -0.55 8.43 8.50 2dpfA1 GLY 98 HA2 -0.15 0.19 0.33 -0.51 4.01 3.87 2dpfA1 GLY 98 HA3 -0.49 0.04 0.57 -0.51 4.01 3.61 2dpfA1 PRO 99 HA -0.89 0.29 0.37 -0.51 4.44 3.71 2dpfA1 PRO 99 HB2 -0.20 -0.11 0.18 -0.04 2.28 2.12 2dpfA1 PRO 99 HB3 -0.40 0.08 -0.01 -0.04 2.02 1.65 2dpfA1 PRO 99 HG2 -0.07 0.12 -0.08 -0.04 2.03 1.95 2dpfA1 PRO 99 HG3 -0.03 0.01 0.02 -0.04 2.03 1.99 2dpfA1 PRO 99 HD2 -0.02 0.10 0.26 -0.04 3.68 3.98 2dpfA1 PRO 99 HD3 0.04 0.04 0.15 -0.04 3.65 3.83 2dpfA1 VAL 100 H -0.16 0.03 0.20 -0.55 8.24 7.76 2dpfA1 VAL 100 HA -0.04 0.02 0.46 -0.75 4.13 3.81 2dpfA1 VAL 100 HB -0.05 -0.01 0.10 -0.04 2.12 2.12 2dpfA1 VAL 100 HG13 -0.03 0.02 -0.27 -0.04 0.97 0.65 2dpfA1 VAL 100 HG23 -0.06 0.01 0.05 -0.04 0.95 0.91 2dpfA1 LEU 101 H 0.04 0.06 0.25 -0.55 8.37 8.17 2dpfA1 LEU 101 HA 0.05 0.15 0.81 -0.75 4.35 4.60 2dpfA1 LEU 101 HB2 0.05 0.05 0.08 -0.04 1.64 1.78 2dpfA1 LEU 101 HB3 0.09 -0.06 0.19 -0.04 1.64 1.83 2dpfA1 LEU 101 HG 0.14 0.00 -0.28 -0.04 1.64 1.47 2dpfA1 LEU 101 HD13 0.05 0.00 0.07 -0.04 0.93 1.01 2dpfA1 LEU 101 HD23 0.03 -0.01 -0.01 -0.04 0.89 0.86 2dpfA1 TRP 102 H 0.19 0.07 0.21 -0.55 7.97 7.90 2dpfA1 TRP 102 HA -0.02 0.54 0.86 -0.75 4.62 5.25 2dpfA1 TRP 102 HB2 -0.01 0.05 -0.17 -0.04 3.23 3.05 2dpfA1 TRP 102 HB3 -0.02 -0.09 -0.03 -0.04 3.23 3.06 2dpfA1 TRP 102 HD1 -0.01 -0.00 -0.08 -0.04 7.22 7.09 2dpfA1 TRP 102 HE1 -0.01 -0.03 -0.08 -0.04 10.20 10.04 2dpfA1 TRP 102 HE3 -0.02 -0.02 -0.28 -0.04 7.59 7.23 2dpfA1 TRP 102 HZ2 -0.01 -0.02 -0.10 -0.04 7.44 7.27 2dpfA1 TRP 102 HZ3 -0.01 -0.01 -0.07 -0.04 7.13 6.99 2dpfA1 TRP 102 HH2 -0.01 -0.02 -0.06 -0.04 7.19 7.06 2dpfA1 SER 103 H -1.17 0.68 0.30 -0.55 8.46 7.72 2dpfA1 SER 103 HA -1.08 0.02 0.45 -0.75 4.49 3.12 2dpfA1 SER 103 HB2 -0.35 -0.07 0.15 -0.04 3.95 3.64 2dpfA1 SER 103 HB3 -0.26 0.06 -0.05 -0.04 3.93 3.65 2dpfA1 LEU 104 H -0.63 0.07 0.14 -0.55 8.37 7.39 2dpfA1 LEU 104 HA -0.43 0.10 0.50 -0.75 4.35 3.76 2dpfA1 LEU 104 HB2 -0.20 -0.00 0.08 -0.04 1.64 1.47 2dpfA1 LEU 104 HB3 -0.12 -0.01 0.09 -0.04 1.64 1.55 2dpfA1 LEU 104 HG -0.33 -0.05 0.08 -0.04 1.64 1.30 2dpfA1 LEU 104 HD13 -0.01 0.01 0.02 -0.04 0.93 0.90 2dpfA1 LEU 104 HD23 0.09 0.02 -0.02 -0.04 0.89 0.94 2dpfA1 GLY 105 H -0.10 0.08 0.13 -0.55 8.43 7.99 2dpfA1 GLY 105 HA2 -0.06 0.00 0.33 -0.51 4.01 3.77 2dpfA1 GLY 105 HA3 -0.11 0.23 0.81 -0.51 4.01 4.43 2dpfA1 PRO 106 HA -0.00 0.05 0.36 -0.51 4.44 4.34 2dpfA1 PRO 106 HB2 -0.02 -0.17 0.18 -0.04 2.28 2.23 2dpfA1 PRO 106 HB3 -0.01 0.07 0.12 -0.04 2.02 2.16 2dpfA1 PRO 106 HG2 -0.02 0.06 0.09 -0.04 2.03 2.12 2dpfA1 PRO 106 HG3 -0.01 0.05 0.11 -0.04 2.03 2.14 2dpfA1 PRO 106 HD2 -0.04 0.16 0.10 -0.04 3.68 3.86 2dpfA1 PRO 106 HD3 -0.03 0.09 0.19 -0.04 3.65 3.86 2dpfA1 ASN 107 H -0.02 0.12 -0.01 -0.55 8.53 8.08 2dpfA1 ASN 107 HA 0.01 0.11 0.57 -0.75 4.76 4.69 2dpfA1 ASN 107 HB2 -0.00 -0.03 0.11 -0.04 2.88 2.92 2dpfA1 ASN 107 HB3 -0.01 -0.00 0.15 -0.04 2.79 2.88 2dpfA1 ASN 107 HD21 0.01 -0.01 0.03 -0.04 7.03 7.02 2dpfA1 ASN 107 HD22 0.00 -0.02 0.04 -0.04 7.74 7.71 2dpfA1 GLY 108 H -0.02 0.74 -0.37 -0.55 8.43 8.23 2dpfA1 GLY 108 HA2 -0.11 0.03 0.32 -0.51 4.01 3.74 2dpfA1 GLY 108 HA3 -0.19 0.20 0.13 -0.51 4.01 3.65 2dpfA1 CYS 109 H 0.06 0.07 -0.25 -0.55 8.50 7.83 2dpfA1 CYS 109 HA 0.19 0.35 1.11 -0.75 4.58 5.47 2dpfA1 CYS 109 HB2 0.31 -0.03 -0.00 -0.04 2.97 3.21 2dpfA1 CYS 109 HB3 0.12 -0.07 0.09 -0.04 2.97 3.07 2dpfA1 ARG 110 H 0.08 0.63 0.26 -0.55 8.46 8.88 2dpfA1 ARG 110 HA 0.03 -0.02 0.47 -0.75 4.34 4.06 2dpfA1 ARG 110 HB2 0.02 0.16 0.16 -0.04 1.90 2.20 2dpfA1 ARG 110 HB3 0.04 -0.03 0.22 -0.04 1.80 1.98 2dpfA1 ARG 110 HG2 0.02 -0.03 -0.20 -0.04 1.67 1.42 2dpfA1 ARG 110 HG3 0.01 -0.06 0.03 -0.04 1.67 1.61 2dpfA1 ARG 110 HD2 0.01 -0.08 -0.04 -0.04 3.22 3.07 2dpfA1 ARG 110 HD3 -0.00 0.25 -0.02 -0.04 3.22 3.41 2dpfA1 ARG 111 H 0.02 0.12 0.11 -0.55 8.46 8.16 2dpfA1 ARG 111 HA 0.02 0.01 0.21 -0.75 4.34 3.83 2dpfA1 ARG 111 HB2 0.02 0.18 0.17 -0.04 1.90 2.23 2dpfA1 ARG 111 HB3 0.02 -0.03 0.07 -0.04 1.80 1.81 2dpfA1 ARG 111 HG2 0.02 -0.05 -0.56 -0.04 1.67 1.04 2dpfA1 ARG 111 HG3 0.02 0.01 -0.10 -0.04 1.67 1.56 2dpfA1 ARG 111 HD2 0.02 -0.00 0.00 -0.04 3.22 3.20 2dpfA1 ARG 111 HD3 0.02 -0.02 0.02 -0.04 3.22 3.19