============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. HIS 31 0.900 36.933 23.631 33.829 -99.200 -91.000 TYR 37 0.840 31.491 22.916 33.476 -99.200 -91.000 HIS 39 0.900 25.339 23.110 36.637 -99.200 -91.000 TRP 40 1.040 20.001 29.095 38.245 -99.200 -91.000 TRP6 40 1.020 19.708 30.515 40.131 -99.200 -91.000 PHE 41 1.000 20.863 21.006 41.023 -99.200 -91.000 TYR 54 0.840 21.593 21.199 30.780 -99.200 -91.000 PHE 60 1.000 17.264 17.063 33.323 -99.200 -91.000 PHE 67 1.000 10.640 27.344 36.169 -99.200 -91.000 PHE 76 1.000 26.692 32.941 36.699 -99.200 -91.000 TYR 91 0.840 12.678 28.268 42.343 -99.200 -91.000 PHE 92 1.000 18.335 24.734 47.968 -99.200 -91.000 HIS 98 0.900 36.515 27.418 40.482 -99.200 -91.000 PHE 103 1.000 24.530 21.832 45.698 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dsfL1 ASP 1 HA -0.03 -0.01 0.08 -0.75 4.63 3.92 1dsfL1 ASP 1 HB2 -0.00 -0.09 0.01 -0.04 2.71 2.58 1dsfL1 ASP 1 HB3 -0.00 0.01 0.03 -0.04 2.70 2.70 1dsfL1 VAL 2 H -0.02 0.18 -0.04 -0.55 8.24 7.80 1dsfL1 VAL 2 HA -0.06 0.07 0.60 -0.75 4.13 3.98 1dsfL1 VAL 2 HB -0.00 0.04 0.07 -0.04 2.12 2.19 1dsfL1 VAL 2 HG13 0.01 -0.05 -0.17 -0.04 0.97 0.72 1dsfL1 VAL 2 HG23 -0.19 0.00 -0.14 -0.04 0.95 0.57 1dsfL1 VAL 3 H -0.01 0.14 0.17 -0.55 8.24 7.99 1dsfL1 VAL 3 HA 0.01 0.18 0.83 -0.75 4.13 4.39 1dsfL1 VAL 3 HB 0.01 -0.05 0.13 -0.04 2.12 2.17 1dsfL1 VAL 3 HG13 0.02 0.01 -0.14 -0.04 0.97 0.82 1dsfL1 VAL 3 HG23 0.00 0.05 -0.08 -0.04 0.95 0.88 1dsfL1 MET 4 H 0.03 0.27 0.08 -0.55 8.47 8.30 1dsfL1 MET 4 HA 0.02 0.23 0.81 -0.75 4.52 4.82 1dsfL1 MET 4 HB2 0.04 0.07 -0.30 -0.04 2.15 1.92 1dsfL1 MET 4 HB3 -0.01 -0.04 -0.19 -0.04 2.03 1.74 1dsfL1 MET 4 HG2 -0.02 0.06 -0.36 -0.04 2.63 2.27 1dsfL1 MET 4 HG3 -0.07 0.01 -0.38 -0.04 2.56 2.08 1dsfL1 MET 4 HE3 -0.16 -0.01 -0.31 -0.04 2.10 1.58 1dsfL1 THR 5 H 0.05 0.86 0.33 -0.55 8.28 8.96 1dsfL1 THR 5 HA 0.05 0.14 1.02 -0.75 4.39 4.85 1dsfL1 THR 5 HB 0.05 -0.01 0.13 -0.04 4.32 4.46 1dsfL1 THR 5 HG23 0.05 -0.00 -0.19 -0.04 1.22 1.03 1dsfL1 GLN 6 H 0.07 0.18 0.19 -0.55 8.47 8.36 1dsfL1 GLN 6 HA 0.12 0.34 1.09 -0.75 4.36 5.16 1dsfL1 GLN 6 HB2 0.09 -0.01 0.05 -0.04 2.15 2.24 1dsfL1 GLN 6 HB3 0.13 0.16 -0.06 -0.04 2.02 2.22 1dsfL1 GLN 6 HG2 0.14 0.12 -0.03 -0.04 2.40 2.59 1dsfL1 GLN 6 HG3 0.08 -0.15 -0.16 -0.04 2.39 2.12 1dsfL1 GLN 6 HE21 0.19 0.50 -0.08 -0.04 6.97 7.54 1dsfL1 GLN 6 HE22 0.26 0.12 -0.17 -0.04 7.69 7.86 1dsfL1 THR 7 H 0.11 0.49 0.27 -0.55 8.28 8.59 1dsfL1 THR 7 HA 0.05 0.05 0.64 -0.75 4.39 4.38 1dsfL1 THR 7 HB 0.04 -0.02 0.11 -0.04 4.32 4.41 1dsfL1 THR 7 HG23 0.04 -0.01 -0.21 -0.04 1.22 1.01 1dsfL1 PRO 8 HA 0.03 0.07 0.39 -0.51 4.44 4.42 1dsfL1 PRO 8 HB2 0.02 -0.06 0.19 -0.04 2.28 2.38 1dsfL1 PRO 8 HB3 0.02 0.01 0.14 -0.04 2.02 2.16 1dsfL1 PRO 8 HG2 0.02 0.03 -0.38 -0.04 2.03 1.65 1dsfL1 PRO 8 HG3 0.01 0.06 0.05 -0.04 2.03 2.10 1dsfL1 PRO 8 HD2 0.02 0.11 0.37 -0.04 3.68 4.14 1dsfL1 PRO 8 HD3 0.02 0.09 0.05 -0.04 3.65 3.77 1dsfL1 LEU 9 H 0.02 0.07 0.18 -0.55 8.37 8.10 1dsfL1 LEU 9 HA 0.03 0.28 0.63 -0.75 4.35 4.53 1dsfL1 LEU 9 HB2 0.02 -0.05 0.20 -0.04 1.64 1.77 1dsfL1 LEU 9 HB3 0.02 -0.01 0.07 -0.04 1.64 1.68 1dsfL1 LEU 9 HG 0.03 -0.00 0.06 -0.04 1.64 1.68 1dsfL1 LEU 9 HD13 0.02 -0.01 0.00 -0.04 0.93 0.90 1dsfL1 LEU 9 HD23 0.02 0.04 0.06 -0.04 0.89 0.97 1dsfL1 SER 10 H 0.02 0.09 0.17 -0.55 8.46 8.19 1dsfL1 SER 10 HA 0.02 0.23 0.90 -0.75 4.49 4.88 1dsfL1 SER 10 HB2 0.01 -0.05 0.09 -0.04 3.95 3.97 1dsfL1 SER 10 HB3 0.01 0.04 -0.03 -0.04 3.93 3.91 1dsfL1 LEU 11 H 0.02 0.79 0.17 -0.55 8.37 8.80 1dsfL1 LEU 11 HA 0.00 0.20 0.95 -0.75 4.35 4.75 1dsfL1 LEU 11 HB2 0.00 -0.01 -0.27 -0.04 1.64 1.32 1dsfL1 LEU 11 HB3 -0.01 -0.08 0.09 -0.04 1.64 1.61 1dsfL1 LEU 11 HG -0.01 0.01 0.00 -0.04 1.64 1.60 1dsfL1 LEU 11 HD13 -0.05 -0.00 -0.08 -0.04 0.93 0.75 1dsfL1 LEU 11 HD23 -0.02 -0.00 -0.09 -0.04 0.89 0.74 1dsfL1 PRO 12 HA 0.01 0.25 0.69 -0.51 4.44 4.88 1dsfL1 PRO 12 HB2 0.00 -0.01 -0.05 -0.04 2.28 2.17 1dsfL1 PRO 12 HB3 0.01 0.02 -0.00 -0.04 2.02 2.00 1dsfL1 PRO 12 HG2 0.00 0.02 0.14 -0.04 2.03 2.15 1dsfL1 PRO 12 HG3 0.00 0.03 0.05 -0.04 2.03 2.07 1dsfL1 PRO 12 HD2 0.00 0.15 0.19 -0.04 3.68 3.98 1dsfL1 PRO 12 HD3 0.01 0.08 -0.12 -0.04 3.65 3.58 1dsfL1 VAL 13 H 0.01 0.73 0.42 -0.55 8.24 8.85 1dsfL1 VAL 13 HA -0.01 0.14 0.77 -0.75 4.13 4.28 1dsfL1 VAL 13 HB -0.01 0.08 -0.32 -0.04 2.12 1.83 1dsfL1 VAL 13 HG13 0.00 0.01 -0.30 -0.04 0.97 0.64 1dsfL1 VAL 13 HG23 -0.03 0.01 -0.09 -0.04 0.95 0.80 1dsfL1 SER 14 H -0.01 0.20 0.15 -0.55 8.46 8.25 1dsfL1 SER 14 HA -0.00 0.09 0.89 -0.75 4.49 4.71 1dsfL1 SER 14 HB2 -0.01 0.01 0.05 -0.04 3.95 3.97 1dsfL1 SER 14 HB3 -0.01 0.08 0.07 -0.04 3.93 4.04 1dsfL1 LEU 15 H -0.00 0.10 0.09 -0.55 8.37 8.01 1dsfL1 LEU 15 HA -0.01 0.08 0.33 -0.75 4.35 4.00 1dsfL1 LEU 15 HB2 -0.00 -0.01 0.13 -0.04 1.64 1.72 1dsfL1 LEU 15 HB3 -0.00 0.08 0.06 -0.04 1.64 1.73 1dsfL1 LEU 15 HG 0.00 -0.03 0.05 -0.04 1.64 1.62 1dsfL1 LEU 15 HD13 0.00 0.01 0.04 -0.04 0.93 0.94 1dsfL1 LEU 15 HD23 0.01 -0.02 -0.15 -0.04 0.89 0.69 1dsfL1 GLY 16 H -0.02 0.66 0.22 -0.55 8.43 8.75 1dsfL1 GLY 16 HA2 -0.03 -0.01 0.30 -0.51 4.01 3.76 1dsfL1 GLY 16 HA3 -0.02 0.13 0.71 -0.51 4.01 4.32 1dsfL1 ASP 17 H -0.02 0.42 -0.19 -0.55 8.40 8.06 1dsfL1 ASP 17 HA -0.03 0.04 0.40 -0.75 4.63 4.29 1dsfL1 ASP 17 HB2 -0.02 0.16 0.16 -0.04 2.71 2.97 1dsfL1 ASP 17 HB3 -0.03 0.14 -0.08 -0.04 2.70 2.69 1dsfL1 GLN 18 H -0.04 0.09 0.25 -0.55 8.47 8.22 1dsfL1 GLN 18 HA -0.07 0.41 0.85 -0.75 4.36 4.80 1dsfL1 GLN 18 HB2 -0.04 -0.09 0.21 -0.04 2.15 2.18 1dsfL1 GLN 18 HB3 -0.04 -0.05 0.03 -0.04 2.02 1.91 1dsfL1 GLN 18 HG2 -0.06 0.27 0.25 -0.04 2.40 2.82 1dsfL1 GLN 18 HG3 -0.04 -0.06 0.09 -0.04 2.39 2.33 1dsfL1 GLN 18 HE21 -0.03 -0.04 -0.02 -0.04 6.97 6.83 1dsfL1 GLN 18 HE22 -0.03 -0.02 0.01 -0.04 7.69 7.60 1dsfL1 ALA 19 H -0.08 0.59 0.34 -0.55 8.40 8.69 1dsfL1 ALA 19 HA -0.06 0.13 0.70 -0.75 4.34 4.35 1dsfL1 ALA 19 HB3 -0.08 0.01 -0.11 -0.04 1.41 1.18 1dsfL1 SER 20 H -0.06 0.28 0.20 -0.55 8.46 8.33 1dsfL1 SER 20 HA -0.12 0.43 1.03 -0.75 4.49 5.08 1dsfL1 SER 20 HB2 -0.05 0.02 -0.00 -0.04 3.95 3.87 1dsfL1 SER 20 HB3 -0.06 -0.02 -0.14 -0.04 3.93 3.67 1dsfL1 ILE 21 H -0.17 0.66 0.39 -0.55 8.25 8.57 1dsfL1 ILE 21 HA -0.01 0.23 0.94 -0.75 4.18 4.58 1dsfL1 ILE 21 HB -0.28 -0.14 0.07 -0.04 1.89 1.49 1dsfL1 ILE 21 HG12 -0.31 -0.01 -0.17 -0.04 1.49 0.96 1dsfL1 ILE 21 HG13 -0.28 -0.02 -0.10 -0.04 1.21 0.77 1dsfL1 ILE 21 HG23 0.23 0.04 -0.12 -0.04 0.93 1.05 1dsfL1 ILE 21 HD13 -0.11 0.05 -0.17 -0.04 0.88 0.61 1dsfL1 SER 22 H 0.11 0.58 0.35 -0.55 8.46 8.94 1dsfL1 SER 22 HA 0.21 0.25 1.03 -0.75 4.49 5.22 1dsfL1 SER 22 HB2 0.08 -0.01 0.04 -0.04 3.95 4.02 1dsfL1 SER 22 HB3 0.08 0.05 0.13 -0.04 3.93 4.15 1dsfL1 CYS 23 H 0.30 0.69 0.37 -0.55 8.50 9.32 1dsfL1 CYS 23 HA 0.15 0.30 0.85 -0.75 4.58 5.12 1dsfL1 CYS 23 HB2 0.09 0.01 -0.14 -0.04 2.97 2.88 1dsfL1 CYS 23 HB3 0.24 -0.03 0.01 -0.04 2.97 3.14 1dsfL1 ARG 24 H 0.09 0.73 0.37 -0.55 8.46 9.11 1dsfL1 ARG 24 HA 0.14 0.40 1.28 -0.75 4.34 5.40 1dsfL1 ARG 24 HB2 0.07 -0.07 0.01 -0.04 1.90 1.87 1dsfL1 ARG 24 HB3 0.06 -0.05 0.10 -0.04 1.80 1.87 1dsfL1 ARG 24 HG2 0.05 0.12 -0.20 -0.04 1.67 1.59 1dsfL1 ARG 24 HG3 0.04 0.06 0.05 -0.04 1.67 1.78 1dsfL1 ARG 24 HD2 0.02 0.01 -0.06 -0.04 3.22 3.15 1dsfL1 ARG 24 HD3 0.02 -0.06 -0.05 -0.04 3.22 3.10 1dsfL1 SER 25 H 0.13 0.60 0.40 -0.55 8.46 9.04 1dsfL1 SER 25 HA 0.04 0.23 0.93 -0.75 4.49 4.95 1dsfL1 SER 25 HB2 0.09 -0.06 -0.01 -0.04 3.95 3.93 1dsfL1 SER 25 HB3 0.16 0.03 0.21 -0.04 3.93 4.28 1dsfL1 SER 26 H 0.01 0.29 0.26 -0.55 8.46 8.48 1dsfL1 SER 26 HA 0.01 0.11 0.54 -0.75 4.49 4.39 1dsfL1 SER 26 HB2 -0.01 0.03 0.19 -0.04 3.95 4.12 1dsfL1 SER 26 HB3 0.00 0.06 0.23 -0.04 3.93 4.18 1dsfL1 GLN 27 H 0.02 0.09 -0.22 -0.55 8.47 7.82 1dsfL1 GLN 27 HA -0.01 0.18 0.74 -0.75 4.36 4.51 1dsfL1 GLN 27 HB2 -0.15 -0.08 -0.13 -0.04 2.15 1.75 1dsfL1 GLN 27 HB3 -0.10 0.06 -0.02 -0.04 2.02 1.91 1dsfL1 GLN 27 HG2 -0.07 0.06 -0.01 -0.04 2.40 2.34 1dsfL1 GLN 27 HG3 -0.09 -0.04 -0.43 -0.04 2.39 1.79 1dsfL1 GLN 27 HE21 -0.23 0.00 -0.06 -0.04 6.97 6.65 1dsfL1 GLN 27 HE22 -0.13 -0.02 -0.02 -0.04 7.69 7.47 1dsfL1 ASN 27 H 0.04 0.15 0.08 -0.55 8.53 8.26 1dsfL1 ASN 27 HA 0.09 0.09 0.30 -0.75 4.76 4.48 1dsfL1 ASN 27 HB2 0.04 0.03 0.11 -0.04 2.88 3.02 1dsfL1 ASN 27 HB3 0.08 0.07 0.09 -0.04 2.79 2.99 1dsfL1 ASN 27 HD21 0.02 -0.02 0.06 -0.04 7.03 7.05 1dsfL1 ASN 27 HD22 0.02 0.05 0.02 -0.04 7.74 7.79 1dsfL1 LEU 27 H 0.18 0.54 0.25 -0.55 8.37 8.79 1dsfL1 LEU 27 HA 0.16 0.17 0.61 -0.75 4.35 4.54 1dsfL1 LEU 27 HB2 0.11 0.04 0.01 -0.04 1.64 1.76 1dsfL1 LEU 27 HB3 -0.01 -0.16 0.07 -0.04 1.64 1.49 1dsfL1 LEU 27 HG 0.15 0.20 0.03 -0.04 1.64 1.98 1dsfL1 LEU 27 HD13 -0.18 -0.02 -0.11 -0.04 0.93 0.58 1dsfL1 LEU 27 HD23 0.16 -0.02 -0.25 -0.04 0.89 0.74 1dsfL1 VAL 27 H 0.08 0.03 -0.27 -0.55 8.24 7.54 1dsfL1 VAL 27 HA -0.01 0.10 0.58 -0.75 4.13 4.04 1dsfL1 VAL 27 HB 0.03 -0.01 0.07 -0.04 2.12 2.17 1dsfL1 VAL 27 HG13 -0.00 0.05 -0.16 -0.04 0.97 0.81 1dsfL1 VAL 27 HG23 0.05 -0.02 0.02 -0.04 0.95 0.95 1dsfL1 HIS 27 H -0.00 0.82 0.40 -0.55 8.41 9.08 1dsfL1 HIS 27 HA -0.05 0.14 0.60 -0.75 4.63 4.57 1dsfL1 HIS 27 HB2 0.08 0.06 0.21 -0.04 3.26 3.57 1dsfL1 HIS 27 HB3 -0.03 -0.15 0.17 -0.04 3.20 3.15 1dsfL1 HIS 27 HD2 0.03 0.18 0.20 -0.04 6.97 7.33 1dsfL1 HIS 27 HE1 0.03 0.04 0.02 -0.04 7.75 7.80 1dsfL1 SER 27 H -0.69 0.21 0.18 -0.55 8.46 7.61 1dsfL1 SER 27 HA -0.06 0.12 0.36 -0.75 4.49 4.16 1dsfL1 SER 27 HB2 -0.13 -0.00 0.05 -0.04 3.95 3.82 1dsfL1 SER 27 HB3 -0.05 0.03 0.11 -0.04 3.93 3.98 1dsfL1 ASP 28 H 0.54 -0.01 -0.48 -0.55 8.40 7.90 1dsfL1 ASP 28 HA 0.10 0.20 0.72 -0.75 4.63 4.90 1dsfL1 ASP 28 HB2 0.10 0.05 0.13 -0.04 2.71 2.95 1dsfL1 ASP 28 HB3 0.21 0.01 0.04 -0.04 2.70 2.92 1dsfL1 GLY 29 H 0.06 0.66 -0.31 -0.55 8.43 8.29 1dsfL1 GLY 29 HA2 0.00 0.03 0.25 -0.51 4.01 3.78 1dsfL1 GLY 29 HA3 0.01 0.11 0.48 -0.51 4.01 4.09 1dsfL1 LYS 30 H -0.05 -0.00 -0.19 -0.55 8.42 7.62 1dsfL1 LYS 30 HA -0.16 0.25 0.91 -0.75 4.32 4.57 1dsfL1 LYS 30 HB2 -0.57 -0.07 -0.03 -0.04 1.87 1.17 1dsfL1 LYS 30 HB3 -0.64 0.01 -0.06 -0.04 1.79 1.06 1dsfL1 LYS 30 HG2 -0.07 0.06 -0.06 -0.04 1.46 1.35 1dsfL1 LYS 30 HG3 -0.04 0.08 -0.22 -0.04 1.46 1.24 1dsfL1 LYS 30 HD2 0.15 -0.04 -0.06 -0.04 1.69 1.70 1dsfL1 LYS 30 HD3 0.05 0.00 -0.05 -0.04 1.68 1.64 1dsfL1 LYS 30 HE2 0.05 0.02 -0.03 -0.04 2.99 2.98 1dsfL1 LYS 30 HE3 0.05 0.04 -0.04 -0.04 2.99 3.00 1dsfL1 THR 31 H -0.23 0.28 0.13 -0.55 8.28 7.90 1dsfL1 THR 31 HA -0.17 0.33 0.95 -0.75 4.39 4.75 1dsfL1 THR 31 HB -0.04 0.04 0.10 -0.04 4.32 4.37 1dsfL1 THR 31 HG23 0.06 -0.02 -0.26 -0.04 1.22 0.96 1dsfL1 TYR 32 H -0.15 0.34 0.10 -0.55 8.29 8.03 1dsfL1 TYR 32 HA -0.16 0.15 0.66 -0.75 4.56 4.46 1dsfL1 TYR 32 HB2 -0.06 -0.07 -0.00 -0.04 3.06 2.88 1dsfL1 TYR 32 HB3 0.07 -0.01 -0.00 -0.04 2.98 3.00 1dsfL1 TYR 32 HD2 0.03 -0.01 -0.02 -0.04 7.15 7.11 1dsfL1 TYR 32 HE2 -0.28 -0.01 -0.03 -0.04 6.85 6.49 1dsfL1 LEU 33 H -0.40 0.40 -0.13 -0.55 8.37 7.69 1dsfL1 LEU 33 HA -0.55 0.27 0.93 -0.75 4.35 4.25 1dsfL1 LEU 33 HB2 -0.90 -0.02 -0.13 -0.04 1.64 0.54 1dsfL1 LEU 33 HB3 -0.63 -0.03 -0.02 -0.04 1.64 0.92 1dsfL1 LEU 33 HG -0.70 0.14 -0.24 -0.04 1.64 0.79 1dsfL1 LEU 33 HD13 -0.84 0.00 -0.16 -0.04 0.93 -0.10 1dsfL1 LEU 33 HD23 -0.62 -0.01 -0.19 -0.04 0.89 0.03 1dsfL1 HIS 34 H -0.43 0.88 0.45 -0.55 8.41 8.77 1dsfL1 HIS 34 HA -0.08 0.16 0.96 -0.75 4.63 4.92 1dsfL1 HIS 34 HB2 -0.08 -0.01 -0.09 -0.04 3.26 3.05 1dsfL1 HIS 34 HB3 -0.26 0.09 0.13 -0.04 3.20 3.12 1dsfL1 HIS 34 HD2 -0.04 0.05 -0.33 -0.04 6.97 6.60 1dsfL1 HIS 34 HE1 0.18 0.05 -0.07 -0.04 7.75 7.87 1dsfL1 TRP 35 H 0.07 0.68 0.39 -0.55 7.97 8.56 1dsfL1 TRP 35 HA 0.13 0.34 1.08 -0.75 4.62 5.41 1dsfL1 TRP 35 HB2 -0.02 -0.10 0.12 -0.04 3.23 3.19 1dsfL1 TRP 35 HB3 0.09 0.06 -0.04 -0.04 3.23 3.30 1dsfL1 TRP 35 HD1 -0.02 0.01 -0.23 -0.04 7.22 6.94 1dsfL1 TRP 35 HE1 0.04 0.05 -0.18 -0.04 10.20 10.07 1dsfL1 TRP 35 HE3 0.19 0.06 -0.23 -0.04 7.59 7.57 1dsfL1 TRP 35 HZ2 0.12 -0.02 -0.40 -0.04 7.44 7.10 1dsfL1 TRP 35 HZ3 0.11 0.02 -0.30 -0.04 7.13 6.92 1dsfL1 TRP 35 HH2 0.08 0.06 -0.48 -0.04 7.19 6.82 1dsfL1 PHE 36 H 0.53 0.64 0.37 -0.55 8.34 9.32 1dsfL1 PHE 36 HA 0.13 0.20 1.06 -0.75 4.62 5.26 1dsfL1 PHE 36 HB2 0.22 -0.02 0.00 -0.04 3.15 3.31 1dsfL1 PHE 36 HB3 0.09 0.01 -0.08 -0.04 3.06 3.03 1dsfL1 PHE 36 HD2 0.12 0.02 -0.41 -0.04 7.28 6.96 1dsfL1 PHE 36 HE2 -0.02 -0.01 -0.19 -0.04 7.38 7.12 1dsfL1 PHE 36 HZ -0.10 -0.00 -0.14 -0.04 7.32 7.03 1dsfL1 LEU 37 H 0.13 0.74 0.37 -0.55 8.37 9.06 1dsfL1 LEU 37 HA -0.23 0.25 0.96 -0.75 4.35 4.57 1dsfL1 LEU 37 HB2 -0.20 -0.05 -0.06 -0.04 1.64 1.29 1dsfL1 LEU 37 HB3 -0.09 -0.02 0.08 -0.04 1.64 1.57 1dsfL1 LEU 37 HG -0.45 -0.03 -0.10 -0.04 1.64 1.01 1dsfL1 LEU 37 HD13 -0.05 0.01 -0.11 -0.04 0.93 0.74 1dsfL1 LEU 37 HD23 -0.64 0.04 -0.32 -0.04 0.89 -0.06 1dsfL1 GLN 38 H -0.03 0.69 0.15 -0.55 8.47 8.74 1dsfL1 GLN 38 HA 0.05 0.23 0.71 -0.75 4.36 4.59 1dsfL1 GLN 38 HB2 0.19 -0.06 -0.10 -0.04 2.15 2.14 1dsfL1 GLN 38 HB3 0.27 -0.04 0.16 -0.04 2.02 2.37 1dsfL1 GLN 38 HG2 0.07 -0.02 -0.24 -0.04 2.40 2.17 1dsfL1 GLN 38 HG3 0.04 0.11 -0.36 -0.04 2.39 2.13 1dsfL1 GLN 38 HE21 -0.03 -0.07 -0.01 -0.04 6.97 6.82 1dsfL1 GLN 38 HE22 -0.01 0.27 0.05 -0.04 7.69 7.96 1dsfL1 LYS 39 H 0.01 0.17 -0.12 -0.55 8.42 7.92 1dsfL1 LYS 39 HA 0.00 0.25 0.61 -0.75 4.32 4.42 1dsfL1 LYS 39 HB2 0.02 -0.08 -0.03 -0.04 1.87 1.73 1dsfL1 LYS 39 HB3 0.02 0.07 0.03 -0.04 1.79 1.87 1dsfL1 LYS 39 HG2 0.01 0.17 -0.03 -0.04 1.46 1.56 1dsfL1 LYS 39 HG3 0.00 -0.08 -0.04 -0.04 1.46 1.31 1dsfL1 LYS 39 HD2 0.03 -0.08 -0.00 -0.04 1.69 1.59 1dsfL1 LYS 39 HD3 0.04 0.02 0.03 -0.04 1.68 1.72 1dsfL1 LYS 39 HE2 0.06 0.29 0.08 -0.04 2.99 3.38 1dsfL1 LYS 39 HE3 0.04 -0.08 -0.01 -0.04 2.99 2.90 1dsfL1 PRO 40 HA 0.02 -0.02 0.33 -0.51 4.44 4.27 1dsfL1 PRO 40 HB2 0.02 0.01 0.08 -0.04 2.28 2.36 1dsfL1 PRO 40 HB3 0.02 0.00 0.07 -0.04 2.02 2.08 1dsfL1 PRO 40 HG2 0.03 0.01 0.01 -0.04 2.03 2.05 1dsfL1 PRO 40 HG3 0.03 0.01 -0.01 -0.04 2.03 2.02 1dsfL1 PRO 40 HD2 0.03 0.07 0.10 -0.04 3.68 3.84 1dsfL1 PRO 40 HD3 0.03 0.43 0.13 -0.04 3.65 4.20 1dsfL1 GLY 41 H 0.02 0.12 0.17 -0.55 8.43 8.19 1dsfL1 GLY 41 HA2 0.01 -0.03 0.34 -0.51 4.01 3.82 1dsfL1 GLY 41 HA3 0.01 0.04 0.39 -0.51 4.01 3.94 1dsfL1 GLN 42 H 0.02 0.54 -0.31 -0.55 8.47 8.17 1dsfL1 GLN 42 HA 0.01 0.12 0.76 -0.75 4.36 4.49 1dsfL1 GLN 42 HB2 0.02 0.02 -0.06 -0.04 2.15 2.08 1dsfL1 GLN 42 HB3 0.01 -0.09 0.13 -0.04 2.02 2.03 1dsfL1 GLN 42 HG2 0.02 0.13 -0.49 -0.04 2.40 2.01 1dsfL1 GLN 42 HG3 0.02 -0.10 -0.19 -0.04 2.39 2.08 1dsfL1 GLN 42 HE21 0.01 -0.07 -0.07 -0.04 6.97 6.81 1dsfL1 GLN 42 HE22 0.01 0.06 -0.29 -0.04 7.69 7.44 1dsfL1 SER 43 H 0.00 0.11 0.16 -0.55 8.46 8.19 1dsfL1 SER 43 HA -0.04 0.14 0.74 -0.75 4.49 4.58 1dsfL1 SER 43 HB2 -0.01 0.05 0.06 -0.04 3.95 4.00 1dsfL1 SER 43 HB3 -0.05 0.01 0.12 -0.04 3.93 3.97 1dsfL1 PRO 44 HA 0.04 0.24 0.49 -0.51 4.44 4.70 1dsfL1 PRO 44 HB2 -0.17 -0.03 -0.07 -0.04 2.28 1.97 1dsfL1 PRO 44 HB3 -0.06 -0.02 -0.07 -0.04 2.02 1.84 1dsfL1 PRO 44 HG2 -0.39 0.01 -0.00 -0.04 2.03 1.62 1dsfL1 PRO 44 HG3 -0.20 0.06 -0.03 -0.04 2.03 1.82 1dsfL1 PRO 44 HD2 -0.15 0.06 0.17 -0.04 3.68 3.72 1dsfL1 PRO 44 HD3 -0.11 0.15 0.18 -0.04 3.65 3.82 1dsfL1 THR 45 H 0.15 0.42 0.34 -0.55 8.28 8.64 1dsfL1 THR 45 HA 0.12 0.09 0.74 -0.75 4.39 4.58 1dsfL1 THR 45 HB 0.06 0.02 0.13 -0.04 4.32 4.49 1dsfL1 THR 45 HG23 0.10 0.01 -0.11 -0.04 1.22 1.18 1dsfL1 LEU 46 H 0.07 0.15 0.11 -0.55 8.37 8.15 1dsfL1 LEU 46 HA -0.42 0.05 0.55 -0.75 4.35 3.78 1dsfL1 LEU 46 HB2 -0.24 -0.01 0.05 -0.04 1.64 1.41 1dsfL1 LEU 46 HB3 -0.52 0.01 0.08 -0.04 1.64 1.18 1dsfL1 LEU 46 HG -0.24 0.01 -0.44 -0.04 1.64 0.93 1dsfL1 LEU 46 HD13 -0.58 0.01 -0.11 -0.04 0.93 0.21 1dsfL1 LEU 46 HD23 -0.97 -0.01 -0.09 -0.04 0.89 -0.22 1dsfL1 LEU 47 H -0.18 0.60 0.44 -0.55 8.37 8.68 1dsfL1 LEU 47 HA -0.01 0.19 0.80 -0.75 4.35 4.57 1dsfL1 LEU 47 HB2 -0.05 -0.03 -0.12 -0.04 1.64 1.40 1dsfL1 LEU 47 HB3 0.02 -0.02 -0.01 -0.04 1.64 1.60 1dsfL1 LEU 47 HG -0.41 -0.01 -0.15 -0.04 1.64 1.03 1dsfL1 LEU 47 HD13 -0.59 0.00 -0.05 -0.04 0.93 0.26 1dsfL1 LEU 47 HD23 -0.23 -0.01 -0.18 -0.04 0.89 0.43 1dsfL1 ILE 48 H 0.04 0.36 0.30 -0.55 8.25 8.40 1dsfL1 ILE 48 HA 0.08 0.35 0.90 -0.75 4.18 4.75 1dsfL1 ILE 48 HB 0.19 -0.10 -0.07 -0.04 1.89 1.87 1dsfL1 ILE 48 HG12 0.04 0.08 -0.30 -0.04 1.49 1.26 1dsfL1 ILE 48 HG13 -0.00 -0.06 -0.56 -0.04 1.21 0.54 1dsfL1 ILE 48 HG23 0.13 -0.01 -0.47 -0.04 0.93 0.54 1dsfL1 ILE 48 HD13 -0.01 0.02 -0.36 -0.04 0.88 0.49 1dsfL1 TYR 49 H -0.14 0.79 0.22 -0.55 8.29 8.61 1dsfL1 TYR 49 HA 0.27 0.09 0.99 -0.75 4.56 5.16 1dsfL1 TYR 49 HB2 0.09 -0.03 0.02 -0.04 3.06 3.10 1dsfL1 TYR 49 HB3 -0.08 -0.01 -0.08 -0.04 2.98 2.77 1dsfL1 TYR 49 HD2 0.12 -0.03 -0.21 -0.04 7.15 6.99 1dsfL1 TYR 49 HE2 0.17 0.03 -0.16 -0.04 6.85 6.86 1dsfL1 LYS 50 H 0.41 0.11 0.04 -0.55 8.42 8.43 1dsfL1 LYS 50 HA -0.07 0.05 0.53 -0.75 4.32 4.07 1dsfL1 LYS 50 HB2 0.14 0.05 -0.09 -0.04 1.87 1.93 1dsfL1 LYS 50 HB3 0.03 -0.00 0.28 -0.04 1.79 2.05 1dsfL1 LYS 50 HG2 0.21 0.04 0.04 -0.04 1.46 1.71 1dsfL1 LYS 50 HG3 0.48 -0.06 -0.04 -0.04 1.46 1.80 1dsfL1 LYS 50 HD2 0.07 -0.02 -0.01 -0.04 1.69 1.69 1dsfL1 LYS 50 HD3 0.37 -0.01 -0.06 -0.04 1.68 1.93 1dsfL1 LYS 50 HE2 0.36 -0.01 -0.07 -0.04 2.99 3.23 1dsfL1 LYS 50 HE3 0.31 0.02 -0.05 -0.04 2.99 3.23 1dsfL1 VAL 51 H -0.07 0.68 -0.01 -0.55 8.24 8.29 1dsfL1 VAL 51 HA 0.10 0.01 0.23 -0.75 4.13 3.71 1dsfL1 VAL 51 HB 0.05 0.19 0.10 -0.04 2.12 2.42 1dsfL1 VAL 51 HG13 0.26 0.05 -0.31 -0.04 0.97 0.92 1dsfL1 VAL 51 HG23 0.00 -0.03 -0.22 -0.04 0.95 0.67 1dsfL1 SER 52 H -0.01 0.42 -0.04 -0.55 8.46 8.28 1dsfL1 SER 52 HA 0.03 0.10 0.93 -0.75 4.49 4.81 1dsfL1 SER 52 HB2 0.00 -0.03 0.18 -0.04 3.95 4.07 1dsfL1 SER 52 HB3 0.04 0.15 -0.12 -0.04 3.93 3.96 1dsfL1 ASN 53 H -0.19 0.39 0.01 -0.55 8.53 8.19 1dsfL1 ASN 53 HA -0.16 0.10 0.82 -0.75 4.76 4.77 1dsfL1 ASN 53 HB2 -1.30 0.18 0.21 -0.04 2.88 1.93 1dsfL1 ASN 53 HB3 -0.87 0.02 -0.02 -0.04 2.79 1.87 1dsfL1 ASN 53 HD21 -0.06 -0.03 0.08 -0.04 7.03 6.98 1dsfL1 ASN 53 HD22 -0.23 0.25 0.18 -0.04 7.74 7.90 1dsfL1 ARG 54 H -0.04 0.16 0.21 -0.55 8.46 8.24 1dsfL1 ARG 54 HA 0.06 0.16 0.71 -0.75 4.34 4.52 1dsfL1 ARG 54 HB2 0.05 -0.09 0.17 -0.04 1.90 1.99 1dsfL1 ARG 54 HB3 0.09 0.13 0.07 -0.04 1.80 2.05 1dsfL1 ARG 54 HG2 0.09 -0.02 -0.04 -0.04 1.67 1.66 1dsfL1 ARG 54 HG3 0.05 -0.02 0.01 -0.04 1.67 1.66 1dsfL1 ARG 54 HD2 0.15 0.11 -0.21 -0.04 3.22 3.22 1dsfL1 ARG 54 HD3 0.15 0.27 0.10 -0.04 3.22 3.69 1dsfL1 PHE 55 H 0.28 0.57 0.22 -0.55 8.34 8.85 1dsfL1 PHE 55 HA 0.28 0.01 0.55 -0.75 4.62 4.71 1dsfL1 PHE 55 HB2 0.16 -0.10 -0.20 -0.04 3.15 2.98 1dsfL1 PHE 55 HB3 0.06 0.20 -0.07 -0.04 3.06 3.21 1dsfL1 PHE 55 HD2 0.04 0.10 0.01 -0.04 7.28 7.38 1dsfL1 PHE 55 HE2 -0.04 -0.01 0.01 -0.04 7.38 7.30 1dsfL1 PHE 55 HZ -0.02 -0.01 0.01 -0.04 7.32 7.25 1dsfL1 SER 56 H -1.08 0.06 0.12 -0.55 8.46 7.02 1dsfL1 SER 56 HA -0.17 0.01 0.37 -0.75 4.49 3.94 1dsfL1 SER 56 HB2 -0.26 0.01 0.06 -0.04 3.95 3.72 1dsfL1 SER 56 HB3 -0.42 0.00 0.14 -0.04 3.93 3.61 1dsfL1 GLY 57 H -0.06 0.10 0.16 -0.55 8.43 8.08 1dsfL1 GLY 57 HA2 -0.01 -0.04 0.31 -0.51 4.01 3.76 1dsfL1 GLY 57 HA3 -0.02 0.10 0.50 -0.51 4.01 4.08 1dsfL1 VAL 58 H 0.04 0.47 -0.22 -0.55 8.24 7.97 1dsfL1 VAL 58 HA 0.13 0.10 0.67 -0.75 4.13 4.28 1dsfL1 VAL 58 HB 0.11 0.01 0.17 -0.04 2.12 2.37 1dsfL1 VAL 58 HG13 0.06 0.04 0.01 -0.04 0.97 1.04 1dsfL1 VAL 58 HG23 0.11 0.04 -0.01 -0.04 0.95 1.04 1dsfL1 PRO 59 HA 0.07 0.05 0.47 -0.51 4.44 4.52 1dsfL1 PRO 59 HB2 0.00 -0.14 0.01 -0.04 2.28 2.10 1dsfL1 PRO 59 HB3 0.03 0.02 0.11 -0.04 2.02 2.14 1dsfL1 PRO 59 HG2 0.21 0.01 0.07 -0.04 2.03 2.28 1dsfL1 PRO 59 HG3 0.12 0.09 0.11 -0.04 2.03 2.30 1dsfL1 PRO 59 HD2 0.63 0.05 0.20 -0.04 3.68 4.53 1dsfL1 PRO 59 HD3 0.22 0.32 0.36 -0.04 3.65 4.51 1dsfL1 ASP 60 H 0.02 0.13 0.16 -0.55 8.40 8.16 1dsfL1 ASP 60 HA 0.05 0.28 0.49 -0.75 4.63 4.70 1dsfL1 ASP 60 HB2 -0.01 0.02 0.16 -0.04 2.71 2.85 1dsfL1 ASP 60 HB3 0.02 0.05 0.13 -0.04 2.70 2.86 1dsfL1 ARG 61 H -0.12 0.04 -0.61 -0.55 8.46 7.22 1dsfL1 ARG 61 HA -0.16 0.09 0.49 -0.75 4.34 4.01 1dsfL1 ARG 61 HB2 -0.58 0.09 -0.03 -0.04 1.90 1.34 1dsfL1 ARG 61 HB3 -0.37 -0.22 0.09 -0.04 1.80 1.26 1dsfL1 ARG 61 HG2 -0.13 0.03 0.01 -0.04 1.67 1.54 1dsfL1 ARG 61 HG3 -0.13 -0.05 -0.02 -0.04 1.67 1.43 1dsfL1 ARG 61 HD2 -0.16 0.03 0.02 -0.04 3.22 3.07 1dsfL1 ARG 61 HD3 -0.09 0.03 0.01 -0.04 3.22 3.12 1dsfL1 PHE 62 H 0.01 0.30 -0.30 -0.55 8.34 7.80 1dsfL1 PHE 62 HA -0.08 0.32 0.89 -0.75 4.62 5.00 1dsfL1 PHE 62 HB2 0.00 0.13 0.09 -0.04 3.15 3.33 1dsfL1 PHE 62 HB3 -0.04 -0.03 -0.10 -0.04 3.06 2.85 1dsfL1 PHE 62 HD2 -0.01 0.15 -0.04 -0.04 7.28 7.34 1dsfL1 PHE 62 HE2 0.10 0.01 -0.06 -0.04 7.38 7.38 1dsfL1 PHE 62 HZ 0.12 0.01 -0.08 -0.04 7.32 7.33 1dsfL1 SER 63 H -0.01 0.57 0.32 -0.55 8.46 8.79 1dsfL1 SER 63 HA 0.01 0.14 0.75 -0.75 4.49 4.64 1dsfL1 SER 63 HB2 -0.01 0.03 0.09 -0.04 3.95 4.02 1dsfL1 SER 63 HB3 -0.01 0.09 -0.14 -0.04 3.93 3.82 1dsfL1 GLY 64 H -0.00 0.19 0.23 -0.55 8.43 8.31 1dsfL1 GLY 64 HA2 -0.08 0.29 1.16 -0.51 4.01 4.87 1dsfL1 GLY 64 HA3 0.04 0.21 0.48 -0.51 4.01 4.23 1dsfL1 SER 65 H 0.15 0.49 0.41 -0.55 8.46 8.97 1dsfL1 SER 65 HA 0.09 0.12 0.57 -0.75 4.49 4.51 1dsfL1 SER 65 HB2 0.03 -0.10 0.14 -0.04 3.95 3.98 1dsfL1 SER 65 HB3 0.03 0.10 -0.12 -0.04 3.93 3.89 1dsfL1 GLY 66 H 0.04 0.13 0.17 -0.55 8.43 8.23 1dsfL1 GLY 66 HA2 -0.14 0.03 0.42 -0.51 4.01 3.81 1dsfL1 GLY 66 HA3 -0.13 0.19 1.15 -0.51 4.01 4.71 1dsfL1 SER 67 H -0.65 0.54 0.29 -0.55 8.46 8.09 1dsfL1 SER 67 HA -0.06 0.07 0.37 -0.75 4.49 4.12 1dsfL1 SER 67 HB2 -0.03 -0.04 0.13 -0.04 3.95 3.97 1dsfL1 SER 67 HB3 -0.05 0.19 -0.16 -0.04 3.93 3.87 1dsfL1 GLY 68 H 0.04 0.16 0.06 -0.55 8.43 8.15 1dsfL1 GLY 68 HA2 0.04 -0.03 0.42 -0.51 4.01 3.94 1dsfL1 GLY 68 HA3 -0.04 0.09 0.43 -0.51 4.01 3.98 1dsfL1 THR 69 H -0.12 0.20 0.40 -0.55 8.28 8.22 1dsfL1 THR 69 HA 0.20 0.19 0.96 -0.75 4.39 4.99 1dsfL1 THR 69 HB 0.05 0.14 0.14 -0.04 4.32 4.60 1dsfL1 THR 69 HG23 0.05 0.05 -0.47 -0.04 1.22 0.81 1dsfL1 ASP 70 H -0.37 0.33 0.23 -0.55 8.40 8.04 1dsfL1 ASP 70 HA -0.03 0.28 1.19 -0.75 4.63 5.32 1dsfL1 ASP 70 HB2 -0.15 -0.04 0.20 -0.04 2.71 2.68 1dsfL1 ASP 70 HB3 -0.08 0.03 0.01 -0.04 2.70 2.62 1dsfL1 PHE 71 H 0.22 0.72 0.39 -0.55 8.34 9.12 1dsfL1 PHE 71 HA 0.13 0.15 1.09 -0.75 4.62 5.23 1dsfL1 PHE 71 HB2 0.17 0.00 0.01 -0.04 3.15 3.30 1dsfL1 PHE 71 HB3 0.31 0.11 0.08 -0.04 3.06 3.52 1dsfL1 PHE 71 HD2 0.05 0.19 -0.26 -0.04 7.28 7.22 1dsfL1 PHE 71 HE2 -0.00 0.06 -0.37 -0.04 7.38 7.02 1dsfL1 PHE 71 HZ -0.01 -0.05 -0.37 -0.04 7.32 6.85 1dsfL1 ILE 72 H 0.31 0.52 0.24 -0.55 8.25 8.78 1dsfL1 ILE 72 HA 0.24 0.31 0.98 -0.75 4.18 4.95 1dsfL1 ILE 72 HB 0.09 0.00 -0.16 -0.04 1.89 1.78 1dsfL1 ILE 72 HG12 -0.04 0.19 0.06 -0.04 1.49 1.66 1dsfL1 ILE 72 HG13 -0.00 -0.07 -0.15 -0.04 1.21 0.95 1dsfL1 ILE 72 HG23 0.04 -0.03 -0.15 -0.04 0.93 0.75 1dsfL1 ILE 72 HD13 -0.05 -0.02 -0.41 -0.04 0.88 0.36 1dsfL1 LEU 73 H -0.29 0.64 0.36 -0.55 8.37 8.53 1dsfL1 LEU 73 HA -0.49 0.27 1.04 -0.75 4.35 4.41 1dsfL1 LEU 73 HB2 -2.48 -0.03 -0.02 -0.04 1.64 -0.93 1dsfL1 LEU 73 HB3 -0.92 -0.07 0.11 -0.04 1.64 0.73 1dsfL1 LEU 73 HG -0.36 0.07 -0.37 -0.04 1.64 0.95 1dsfL1 LEU 73 HD13 -0.60 0.01 -0.14 -0.04 0.93 0.16 1dsfL1 LEU 73 HD23 -0.42 -0.02 -0.17 -0.04 0.89 0.25 1dsfL1 LYS 74 H -0.17 0.83 0.39 -0.55 8.42 8.92 1dsfL1 LYS 74 HA -0.13 0.31 1.13 -0.75 4.32 4.88 1dsfL1 LYS 74 HB2 -0.08 -0.05 -0.05 -0.04 1.87 1.66 1dsfL1 LYS 74 HB3 -0.07 -0.04 0.11 -0.04 1.79 1.75 1dsfL1 LYS 74 HG2 -0.07 -0.00 -0.12 -0.04 1.46 1.23 1dsfL1 LYS 74 HG3 -0.07 0.07 0.01 -0.04 1.46 1.43 1dsfL1 LYS 74 HD2 -0.05 -0.01 -0.08 -0.04 1.69 1.51 1dsfL1 LYS 74 HD3 -0.04 -0.03 -0.08 -0.04 1.68 1.49 1dsfL1 LYS 74 HE2 -0.04 -0.01 -0.12 -0.04 2.99 2.78 1dsfL1 LYS 74 HE3 -0.05 0.02 -0.14 -0.04 2.99 2.78 1dsfL1 ILE 75 H -0.13 0.70 0.31 -0.55 8.25 8.59 1dsfL1 ILE 75 HA -0.22 0.27 0.85 -0.75 4.18 4.32 1dsfL1 ILE 75 HB -0.13 -0.05 0.05 -0.04 1.89 1.71 1dsfL1 ILE 75 HG12 0.06 0.03 -0.20 -0.04 1.49 1.34 1dsfL1 ILE 75 HG13 -0.18 -0.01 -0.36 -0.04 1.21 0.62 1dsfL1 ILE 75 HG23 -0.24 -0.03 -0.23 -0.04 0.93 0.39 1dsfL1 ILE 75 HD13 -0.28 -0.01 -0.17 -0.04 0.88 0.38 1dsfL1 SER 76 H -0.22 0.51 0.22 -0.55 8.46 8.42 1dsfL1 SER 76 HA -0.10 0.06 0.45 -0.75 4.49 4.15 1dsfL1 SER 76 HB2 -0.14 -0.14 0.21 -0.04 3.95 3.84 1dsfL1 SER 76 HB3 -0.09 -0.00 -0.05 -0.04 3.93 3.75 1dsfL1 ARG 77 H -0.15 0.05 -0.10 -0.55 8.46 7.71 1dsfL1 ARG 77 HA -0.07 0.43 0.71 -0.75 4.34 4.66 1dsfL1 ARG 77 HB2 -0.07 -0.10 0.14 -0.04 1.90 1.82 1dsfL1 ARG 77 HB3 -0.05 0.01 0.05 -0.04 1.80 1.77 1dsfL1 ARG 77 HG2 -0.05 0.18 -0.10 -0.04 1.67 1.66 1dsfL1 ARG 77 HG3 -0.07 -0.13 -0.39 -0.04 1.67 1.04 1dsfL1 ARG 77 HD2 -0.04 0.00 -0.01 -0.04 3.22 3.13 1dsfL1 ARG 77 HD3 -0.04 0.01 -0.04 -0.04 3.22 3.11 1dsfL1 VAL 78 H -0.06 0.74 -0.12 -0.55 8.24 8.25 1dsfL1 VAL 78 HA -0.06 -0.02 0.26 -0.75 4.13 3.55 1dsfL1 VAL 78 HB -0.03 -0.02 0.04 -0.04 2.12 2.07 1dsfL1 VAL 78 HG13 0.01 -0.02 -0.28 -0.04 0.97 0.64 1dsfL1 VAL 78 HG23 -0.05 0.10 -0.15 -0.04 0.95 0.81 1dsfL1 GLU 79 H -0.01 0.19 0.22 -0.55 8.60 8.46 1dsfL1 GLU 79 HA 0.00 0.15 0.78 -0.75 4.29 4.46 1dsfL1 GLU 79 HB2 0.00 0.01 0.10 -0.04 2.09 2.16 1dsfL1 GLU 79 HB3 0.01 -0.09 0.13 -0.04 1.99 2.01 1dsfL1 GLU 79 HG2 -0.01 -0.00 0.05 -0.04 2.34 2.33 1dsfL1 GLU 79 HG3 -0.03 0.29 -0.18 -0.04 2.34 2.37 1dsfL1 ALA 80 H 0.02 0.20 0.14 -0.55 8.40 8.21 1dsfL1 ALA 80 HA 0.04 0.08 0.43 -0.75 4.34 4.13 1dsfL1 ALA 80 HB3 0.02 0.03 0.10 -0.04 1.41 1.53 1dsfL1 GLU 81 H 0.05 0.03 -0.27 -0.55 8.60 7.87 1dsfL1 GLU 81 HA 0.06 0.16 0.47 -0.75 4.29 4.23 1dsfL1 GLU 81 HB2 0.07 0.07 0.11 -0.04 2.09 2.30 1dsfL1 GLU 81 HB3 0.05 -0.05 0.07 -0.04 1.99 2.02 1dsfL1 GLU 81 HG2 0.11 0.07 -0.37 -0.04 2.34 2.12 1dsfL1 GLU 81 HG3 0.09 0.05 -0.06 -0.04 2.34 2.38 1dsfL1 ASP 82 H 0.10 0.37 -0.46 -0.55 8.40 7.86 1dsfL1 ASP 82 HA 0.27 0.13 0.58 -0.75 4.63 4.86 1dsfL1 ASP 82 HB2 0.14 0.06 -0.04 -0.04 2.71 2.82 1dsfL1 ASP 82 HB3 0.34 -0.00 -0.02 -0.04 2.70 2.97 1dsfL1 LEU 83 H 0.10 0.23 -0.21 -0.55 8.37 7.94 1dsfL1 LEU 83 HA 0.13 0.04 0.38 -0.75 4.35 4.15 1dsfL1 LEU 83 HB2 0.06 0.06 0.15 -0.04 1.64 1.87 1dsfL1 LEU 83 HB3 0.06 0.02 0.14 -0.04 1.64 1.82 1dsfL1 LEU 83 HG 0.06 -0.01 0.11 -0.04 1.64 1.75 1dsfL1 LEU 83 HD13 0.04 -0.03 0.07 -0.04 0.93 0.97 1dsfL1 LEU 83 HD23 0.06 -0.02 -0.22 -0.04 0.89 0.67 1dsfL1 GLY 84 H 0.11 0.32 0.36 -0.55 8.43 8.68 1dsfL1 GLY 84 HA2 0.03 -0.04 0.31 -0.51 4.01 3.80 1dsfL1 GLY 84 HA3 -0.01 0.16 0.69 -0.51 4.01 4.34 1dsfL1 VAL 85 H -0.04 0.62 0.22 -0.55 8.24 8.49 1dsfL1 VAL 85 HA -0.02 0.29 0.99 -0.75 4.13 4.64 1dsfL1 VAL 85 HB 0.00 -0.01 0.11 -0.04 2.12 2.19 1dsfL1 VAL 85 HG13 -0.66 -0.00 -0.19 -0.04 0.97 0.08 1dsfL1 VAL 85 HG23 -0.00 -0.01 -0.14 -0.04 0.95 0.76 1dsfL1 TYR 86 H 0.18 0.60 0.31 -0.55 8.29 8.83 1dsfL1 TYR 86 HA 0.17 0.33 1.02 -0.75 4.56 5.33 1dsfL1 TYR 86 HB2 0.11 -0.01 0.12 -0.04 3.06 3.24 1dsfL1 TYR 86 HB3 0.29 -0.02 -0.02 -0.04 2.98 3.20 1dsfL1 TYR 86 HD2 0.03 0.05 -0.08 -0.04 7.15 7.11 1dsfL1 TYR 86 HE2 0.01 0.02 -0.13 -0.04 6.85 6.70 1dsfL1 PHE 87 H 0.53 0.60 0.31 -0.55 8.34 9.23 1dsfL1 PHE 87 HA 0.21 0.04 0.86 -0.75 4.62 4.98 1dsfL1 PHE 87 HB2 0.27 -0.06 0.02 -0.04 3.15 3.34 1dsfL1 PHE 87 HB3 0.23 0.09 0.00 -0.04 3.06 3.34 1dsfL1 PHE 87 HD2 0.08 0.14 -0.20 -0.04 7.28 7.25 1dsfL1 PHE 87 HE2 -0.01 0.04 -0.19 -0.04 7.38 7.17 1dsfL1 PHE 87 HZ -0.02 0.01 -0.12 -0.04 7.32 7.14 1dsfL1 CYS 88 H 0.09 0.06 0.17 -0.55 8.50 8.28 1dsfL1 CYS 88 HA -0.65 0.34 1.08 -0.75 4.58 4.59 1dsfL1 CYS 88 HB2 -0.98 0.04 0.04 -0.04 2.97 2.03 1dsfL1 CYS 88 HB3 -1.94 0.03 -0.04 -0.04 2.97 0.97 1dsfL1 SER 89 H -0.31 0.64 0.38 -0.55 8.46 8.62 1dsfL1 SER 89 HA -0.26 0.25 0.96 -0.75 4.49 4.68 1dsfL1 SER 89 HB2 0.03 0.03 -0.26 -0.04 3.95 3.71 1dsfL1 SER 89 HB3 0.33 -0.08 -0.12 -0.04 3.93 4.01 1dsfL1 GLN 90 H -0.25 0.64 0.36 -0.55 8.47 8.67 1dsfL1 GLN 90 HA -0.18 0.36 1.23 -0.75 4.36 5.02 1dsfL1 GLN 90 HB2 -0.05 -0.11 0.13 -0.04 2.15 2.07 1dsfL1 GLN 90 HB3 -0.15 -0.00 -0.04 -0.04 2.02 1.78 1dsfL1 GLN 90 HG2 -0.02 0.00 -0.06 -0.04 2.40 2.28 1dsfL1 GLN 90 HG3 -0.09 0.09 0.15 -0.04 2.39 2.50 1dsfL1 GLN 90 HE21 0.06 0.36 0.07 -0.04 6.97 7.42 1dsfL1 GLN 90 HE22 -0.02 -0.06 0.14 -0.04 7.69 7.70 1dsfL1 SER 91 H 0.05 0.58 0.29 -0.55 8.46 8.83 1dsfL1 SER 91 HA -0.05 0.27 0.93 -0.75 4.49 4.89 1dsfL1 SER 91 HB2 -0.11 0.02 0.16 -0.04 3.95 3.98 1dsfL1 SER 91 HB3 -0.01 0.02 -0.10 -0.04 3.93 3.79 1dsfL1 THR 92 H 0.05 0.08 0.12 -0.55 8.28 7.98 1dsfL1 THR 92 HA 0.30 0.08 0.73 -0.75 4.39 4.75 1dsfL1 THR 92 HB -0.04 -0.02 0.09 -0.04 4.32 4.32 1dsfL1 THR 92 HG23 -0.26 -0.02 -0.22 -0.04 1.22 0.67 1dsfL1 HIS 93 H 0.06 0.02 -0.05 -0.55 8.41 7.89 1dsfL1 HIS 93 HA 0.05 0.21 0.90 -0.75 4.63 5.03 1dsfL1 HIS 93 HB2 0.00 -0.03 -0.07 -0.04 3.26 3.13 1dsfL1 HIS 93 HB3 0.01 0.11 -0.08 -0.04 3.20 3.20 1dsfL1 HIS 93 HD2 0.02 -0.09 -0.16 -0.04 6.97 6.70 1dsfL1 HIS 93 HE1 -0.01 -0.01 -0.06 -0.04 7.75 7.63 1dsfL1 VAL 94 H 0.11 0.22 0.10 -0.55 8.24 8.12 1dsfL1 VAL 94 HA 0.02 0.00 0.42 -0.75 4.13 3.82 1dsfL1 VAL 94 HB 0.04 0.00 0.09 -0.04 2.12 2.21 1dsfL1 VAL 94 HG13 0.01 -0.00 -0.07 -0.04 0.97 0.86 1dsfL1 VAL 94 HG23 0.01 0.00 -0.17 -0.04 0.95 0.75 1dsfL1 PRO 95 HA 0.00 -0.01 0.36 -0.51 4.44 4.28 1dsfL1 PRO 95 HB2 0.01 0.18 -0.00 -0.04 2.28 2.42 1dsfL1 PRO 95 HB3 0.01 -0.00 0.11 -0.04 2.02 2.09 1dsfL1 PRO 95 HG2 0.01 -0.02 -0.02 -0.04 2.03 1.96 1dsfL1 PRO 95 HG3 0.01 0.05 0.06 -0.04 2.03 2.11 1dsfL1 PRO 95 HD2 0.01 0.13 0.39 -0.04 3.68 4.17 1dsfL1 PRO 95 HD3 0.01 0.07 0.18 -0.04 3.65 3.86 1dsfL1 LEU 96 H -0.02 0.05 0.20 -0.55 8.37 8.05 1dsfL1 LEU 96 HA -0.06 0.24 0.78 -0.75 4.35 4.56 1dsfL1 LEU 96 HB2 -0.05 -0.08 0.22 -0.04 1.64 1.68 1dsfL1 LEU 96 HB3 -0.17 0.05 0.12 -0.04 1.64 1.61 1dsfL1 LEU 96 HG -0.08 0.02 0.15 -0.04 1.64 1.68 1dsfL1 LEU 96 HD13 -0.04 0.03 -0.01 -0.04 0.93 0.87 1dsfL1 LEU 96 HD23 -0.07 -0.01 0.02 -0.04 0.89 0.79 1dsfL1 THR 97 H -0.13 0.24 0.31 -0.55 8.28 8.15 1dsfL1 THR 97 HA -0.00 0.19 0.94 -0.75 4.39 4.77 1dsfL1 THR 97 HB 0.01 0.03 0.13 -0.04 4.32 4.45 1dsfL1 THR 97 HG23 0.01 0.03 -0.21 -0.04 1.22 1.00 1dsfL1 PHE 98 H 0.18 0.24 0.23 -0.55 8.34 8.43 1dsfL1 PHE 98 HA -0.01 0.18 1.09 -0.75 4.62 5.13 1dsfL1 PHE 98 HB2 -0.05 -0.03 0.05 -0.04 3.15 3.08 1dsfL1 PHE 98 HB3 -0.00 0.15 0.13 -0.04 3.06 3.30 1dsfL1 PHE 98 HD2 -0.08 0.01 -0.13 -0.04 7.28 7.04 1dsfL1 PHE 98 HE2 -0.43 -0.02 -0.14 -0.04 7.38 6.75 1dsfL1 PHE 98 HZ -0.36 -0.02 -0.11 -0.04 7.32 6.79 1dsfL1 GLY 99 H 0.24 0.47 0.33 -0.55 8.43 8.92 1dsfL1 GLY 99 HA2 0.12 0.29 0.78 -0.51 4.01 4.68 1dsfL1 GLY 99 HA3 0.13 -0.08 0.34 -0.51 4.01 3.89 1dsfL1 CYS 100 H 0.12 0.17 0.19 -0.55 8.50 8.43 1dsfL1 CYS 100 HA 0.27 0.19 0.80 -0.75 4.58 5.08 1dsfL1 CYS 100 HB2 0.08 0.01 0.17 -0.04 2.97 3.19 1dsfL1 CYS 100 HB3 0.10 0.01 0.24 -0.04 2.97 3.28 1dsfL1 GLY 101 H 0.12 -0.13 -0.34 -0.55 8.43 7.54 1dsfL1 GLY 101 HA2 -0.41 0.36 0.45 -0.51 4.01 3.89 1dsfL1 GLY 101 HA3 -0.66 0.08 0.43 -0.51 4.01 3.35 1dsfL1 THR 102 H -0.12 0.37 0.29 -0.55 8.28 8.27 1dsfL1 THR 102 HA 0.01 0.35 0.86 -0.75 4.39 4.86 1dsfL1 THR 102 HB 0.12 -0.13 0.10 -0.04 4.32 4.38 1dsfL1 THR 102 HG23 0.03 -0.03 -0.37 -0.04 1.22 0.81 1dsfL1 LYS 103 H 0.01 0.81 0.31 -0.55 8.42 9.00 1dsfL1 LYS 103 HA 0.04 0.21 0.85 -0.75 4.32 4.67 1dsfL1 LYS 103 HB2 0.02 -0.07 0.22 -0.04 1.87 2.00 1dsfL1 LYS 103 HB3 0.03 -0.00 -0.02 -0.04 1.79 1.75 1dsfL1 LYS 103 HG2 -0.00 -0.00 -0.06 -0.04 1.46 1.35 1dsfL1 LYS 103 HG3 -0.02 0.03 -0.04 -0.04 1.46 1.38 1dsfL1 LYS 103 HD2 0.02 -0.04 -0.03 -0.04 1.69 1.59 1dsfL1 LYS 103 HD3 0.01 0.01 -0.03 -0.04 1.68 1.63 1dsfL1 LYS 103 HE2 0.01 0.14 -0.06 -0.04 2.99 3.03 1dsfL1 LYS 103 HE3 0.01 -0.08 -0.04 -0.04 2.99 2.84 1dsfL1 LEU 104 H 0.14 0.66 0.39 -0.55 8.37 9.02 1dsfL1 LEU 104 HA 0.04 0.18 0.67 -0.75 4.35 4.49 1dsfL1 LEU 104 HB2 0.21 0.05 0.06 -0.04 1.64 1.93 1dsfL1 LEU 104 HB3 0.19 -0.13 0.17 -0.04 1.64 1.82 1dsfL1 LEU 104 HG 0.04 -0.01 -0.19 -0.04 1.64 1.44 1dsfL1 LEU 104 HD13 -0.06 0.02 -0.09 -0.04 0.93 0.75 1dsfL1 LEU 104 HD23 0.07 -0.02 -0.25 -0.04 0.89 0.64 1dsfL1 GLU 105 H 0.03 0.62 0.23 -0.55 8.60 8.94 1dsfL1 GLU 105 HA 0.04 0.15 0.96 -0.75 4.29 4.68 1dsfL1 GLU 105 HB2 0.02 -0.04 -0.11 -0.04 2.09 1.92 1dsfL1 GLU 105 HB3 0.02 0.04 -0.03 -0.04 1.99 1.99 1dsfL1 GLU 105 HG2 0.03 0.03 -0.27 -0.04 2.34 2.09 1dsfL1 GLU 105 HG3 0.03 0.03 -0.62 -0.04 2.34 1.74 1dsfL1 LEU 106 H 0.02 0.15 0.15 -0.55 8.37 8.15 1dsfL1 LEU 106 HA 0.01 0.15 0.58 -0.75 4.35 4.34 1dsfL1 LEU 106 HB2 0.02 0.01 0.17 -0.04 1.64 1.79 1dsfL1 LEU 106 HB3 0.02 0.02 0.13 -0.04 1.64 1.77 1dsfL1 LEU 106 HG 0.01 -0.02 0.01 -0.04 1.64 1.60 1dsfL1 LEU 106 HD13 0.01 0.03 -0.07 -0.04 0.93 0.86 1dsfL1 LEU 106 HD23 0.02 0.00 0.02 -0.04 0.89 0.89 1dsfL1 LYS 107 H 0.01 0.73 0.27 -0.55 8.42 8.87 1dsfL1 LYS 107 HA 0.01 0.22 0.66 -0.75 4.32 4.46 1dsfL1 LYS 107 HB2 0.00 0.01 -0.02 -0.04 1.87 1.82 1dsfL1 LYS 107 HB3 0.00 -0.05 -0.14 -0.04 1.79 1.56 1dsfL1 LYS 107 HG2 0.00 0.04 -0.30 -0.04 1.46 1.16 1dsfL1 LYS 107 HG3 0.00 -0.03 -0.05 -0.04 1.46 1.35 1dsfL1 LYS 107 HD2 0.00 -0.01 -0.08 -0.04 1.69 1.56 1dsfL1 LYS 107 HD3 -0.00 0.12 -0.28 -0.04 1.68 1.47 1dsfL1 LYS 107 HE2 -0.00 -0.05 -0.11 -0.04 2.99 2.79 1dsfL1 LYS 107 HE3 -0.00 -0.02 -0.05 -0.04 2.99 2.87