============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 10 0.840 5.663 0.126 0.150 -99.200 -91.000 TYR 17 0.840 -9.883 7.584 7.477 -99.200 -91.000 PHE 27 1.000 -4.533 8.126 4.924 -99.200 -91.000 HIS 28 0.900 -3.088 16.262 5.365 -99.200 -91.000 TRP 45 1.040 -12.074 -1.378 9.761 -99.200 -91.000 TRP6 45 1.020 -11.758 0.826 10.541 -99.200 -91.000 PHE 47 1.000 -1.312 -2.111 12.628 -99.200 -91.000 PHE 57 1.000 -4.692 2.322 5.807 -99.200 -91.000 PHE 70 1.000 14.905 -2.543 2.097 -99.200 -91.000 PHE 72 1.000 7.722 -7.013 3.178 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dlpA8 GLY 1 HA2 -0.00 -0.15 0.21 -0.51 4.01 3.55 2dlpA8 GLY 1 HA3 -0.01 0.03 0.14 -0.51 4.01 3.66 2dlpA8 SER 2 H -0.00 -0.03 0.09 -0.55 8.46 7.97 2dlpA8 SER 2 HA -0.00 0.28 0.98 -0.75 4.49 4.99 2dlpA8 SER 2 HB2 -0.00 0.04 -0.04 -0.04 3.95 3.90 2dlpA8 SER 2 HB3 -0.00 -0.06 0.08 -0.04 3.93 3.91 2dlpA8 SER 3 H -0.00 0.05 0.10 -0.55 8.46 8.06 2dlpA8 SER 3 HA -0.00 0.23 0.77 -0.75 4.49 4.73 2dlpA8 SER 3 HB2 -0.00 0.04 0.19 -0.04 3.95 4.14 2dlpA8 SER 3 HB3 -0.00 0.00 0.07 -0.04 3.93 3.95 2dlpA8 GLY 4 H -0.01 0.25 -0.67 -0.55 8.43 7.46 2dlpA8 GLY 4 HA2 -0.02 0.17 0.86 -0.51 4.01 4.52 2dlpA8 GLY 4 HA3 -0.01 -0.00 0.20 -0.51 4.01 3.68 2dlpA8 SER 5 H -0.03 0.25 0.07 -0.55 8.46 8.21 2dlpA8 SER 5 HA -0.03 0.21 0.80 -0.75 4.49 4.72 2dlpA8 SER 5 HB2 -0.05 -0.02 -0.11 -0.04 3.95 3.73 2dlpA8 SER 5 HB3 -0.06 0.01 -0.03 -0.04 3.93 3.80 2dlpA8 SER 6 H -0.05 0.25 0.02 -0.55 8.46 8.13 2dlpA8 SER 6 HA -0.08 0.01 0.50 -0.75 4.49 4.17 2dlpA8 SER 6 HB2 -0.03 -0.03 0.01 -0.04 3.95 3.86 2dlpA8 SER 6 HB3 -0.03 0.11 -0.30 -0.04 3.93 3.67 2dlpA8 GLY 7 H -0.14 0.14 -0.02 -0.55 8.43 7.86 2dlpA8 GLY 7 HA2 -0.02 0.04 0.48 -0.51 4.01 4.00 2dlpA8 GLY 7 HA3 -0.07 0.11 0.36 -0.51 4.01 3.90 2dlpA8 SER 8 H 0.04 0.19 0.15 -0.55 8.46 8.30 2dlpA8 SER 8 HA 0.28 0.27 0.93 -0.75 4.49 5.21 2dlpA8 SER 8 HB2 0.14 0.01 -0.01 -0.04 3.95 4.05 2dlpA8 SER 8 HB3 0.31 -0.05 0.09 -0.04 3.93 4.24 2dlpA8 GLY 9 H 0.29 0.18 0.10 -0.55 8.43 8.45 2dlpA8 GLY 9 HA2 0.12 0.05 0.54 -0.51 4.01 4.20 2dlpA8 GLY 9 HA3 0.07 0.11 0.32 -0.51 4.01 3.99 2dlpA8 TYR 10 H 0.16 0.21 0.10 -0.55 8.29 8.22 2dlpA8 TYR 10 HA 0.01 0.21 0.89 -0.75 4.56 4.91 2dlpA8 TYR 10 HB2 0.03 0.03 0.00 -0.04 3.06 3.07 2dlpA8 TYR 10 HB3 -0.00 -0.00 0.03 -0.04 2.98 2.97 2dlpA8 TYR 10 HD2 0.02 -0.11 -0.15 -0.04 7.15 6.87 2dlpA8 TYR 10 HE2 0.03 -0.02 0.04 -0.04 6.85 6.85 2dlpA8 VAL 11 H 0.04 0.45 0.22 -0.55 8.24 8.40 2dlpA8 VAL 11 HA 0.05 0.14 0.92 -0.75 4.13 4.48 2dlpA8 VAL 11 HB 0.03 0.05 -0.20 -0.04 2.12 1.96 2dlpA8 VAL 11 HG13 0.04 0.02 -0.33 -0.04 0.97 0.67 2dlpA8 VAL 11 HG23 0.07 0.01 -0.11 -0.04 0.95 0.89 2dlpA8 ILE 12 H -0.00 0.80 0.29 -0.55 8.25 8.79 2dlpA8 ILE 12 HA -0.10 0.17 0.85 -0.75 4.18 4.34 2dlpA8 ILE 12 HB -0.01 -0.04 -0.08 -0.04 1.89 1.72 2dlpA8 ILE 12 HG12 -0.03 0.11 -0.09 -0.04 1.49 1.43 2dlpA8 ILE 12 HG13 -0.06 0.01 -0.40 -0.04 1.21 0.72 2dlpA8 ILE 12 HG23 -0.01 -0.00 -0.09 -0.04 0.93 0.78 2dlpA8 ILE 12 HD13 -0.01 0.07 0.01 -0.04 0.88 0.90 2dlpA8 ALA 13 H -0.18 0.27 0.01 -0.55 8.40 7.96 2dlpA8 ALA 13 HA -0.17 0.15 0.60 -0.75 4.34 4.16 2dlpA8 ALA 13 HB3 -0.32 0.00 -0.04 -0.04 1.41 1.01 2dlpA8 LEU 14 H 0.08 0.55 0.39 -0.55 8.37 8.86 2dlpA8 LEU 14 HA 0.04 0.13 0.73 -0.75 4.35 4.49 2dlpA8 LEU 14 HB2 0.06 0.12 0.06 -0.04 1.64 1.84 2dlpA8 LEU 14 HB3 0.04 -0.04 -0.02 -0.04 1.64 1.58 2dlpA8 LEU 14 HG 0.02 -0.03 -0.20 -0.04 1.64 1.39 2dlpA8 LEU 14 HD13 0.02 -0.03 -0.45 -0.04 0.93 0.43 2dlpA8 LEU 14 HD23 0.02 0.00 -0.14 -0.04 0.89 0.73 2dlpA8 ARG 15 H 0.17 0.20 0.19 -0.55 8.46 8.47 2dlpA8 ARG 15 HA 0.07 0.20 0.88 -0.75 4.34 4.73 2dlpA8 ARG 15 HB2 0.05 0.02 -0.02 -0.04 1.90 1.91 2dlpA8 ARG 15 HB3 0.05 0.08 -0.05 -0.04 1.80 1.85 2dlpA8 ARG 15 HG2 0.08 0.03 0.00 -0.04 1.67 1.74 2dlpA8 ARG 15 HG3 0.15 -0.03 0.04 -0.04 1.67 1.79 2dlpA8 ARG 15 HD2 0.14 -0.02 -0.05 -0.04 3.22 3.25 2dlpA8 ARG 15 HD3 0.09 0.03 -0.12 -0.04 3.22 3.18 2dlpA8 SER 16 H 0.01 0.19 0.12 -0.55 8.46 8.24 2dlpA8 SER 16 HA -0.05 0.04 0.58 -0.75 4.49 4.31 2dlpA8 SER 16 HB2 -0.38 0.08 0.13 -0.04 3.95 3.73 2dlpA8 SER 16 HB3 -0.16 -0.04 0.19 -0.04 3.93 3.88 2dlpA8 TYR 17 H -0.20 0.34 0.26 -0.55 8.29 8.14 2dlpA8 TYR 17 HA -0.21 0.04 0.43 -0.75 4.56 4.07 2dlpA8 TYR 17 HB2 -0.60 0.02 0.14 -0.04 3.06 2.57 2dlpA8 TYR 17 HB3 -1.19 -0.03 0.28 -0.04 2.98 2.00 2dlpA8 TYR 17 HD2 -0.16 0.15 0.08 -0.04 7.15 7.18 2dlpA8 TYR 17 HE2 0.03 -0.01 0.08 -0.04 6.85 6.92 2dlpA8 ILE 18 H -0.23 0.54 0.28 -0.55 8.25 8.28 2dlpA8 ILE 18 HA -0.17 0.03 0.52 -0.75 4.18 3.80 2dlpA8 ILE 18 HB -0.15 -0.02 0.19 -0.04 1.89 1.87 2dlpA8 ILE 18 HG12 -0.19 0.12 0.06 -0.04 1.49 1.43 2dlpA8 ILE 18 HG13 -0.13 -0.03 0.00 -0.04 1.21 1.02 2dlpA8 ILE 18 HG23 -0.08 0.00 -0.12 -0.04 0.93 0.70 2dlpA8 ILE 18 HD13 -0.30 -0.01 -0.24 -0.04 0.88 0.29 2dlpA8 THR 19 H -0.14 0.20 0.25 -0.55 8.28 8.05 2dlpA8 THR 19 HA -0.17 0.15 0.92 -0.75 4.39 4.54 2dlpA8 THR 19 HB -0.05 -0.17 0.03 -0.04 4.32 4.10 2dlpA8 THR 19 HG23 -0.28 0.09 -0.14 -0.04 1.22 0.85 2dlpA8 ASP 20 H -0.05 0.15 0.11 -0.55 8.40 8.05 2dlpA8 ASP 20 HA -0.02 0.25 0.84 -0.75 4.63 4.95 2dlpA8 ASP 20 HB2 -0.03 0.01 -0.01 -0.04 2.71 2.63 2dlpA8 ASP 20 HB3 -0.02 -0.02 0.08 -0.04 2.70 2.70 2dlpA8 ASN 21 H -0.00 0.14 -0.20 -0.55 8.53 7.93 2dlpA8 ASN 21 HA 0.01 0.21 0.88 -0.75 4.76 5.11 2dlpA8 ASN 21 HB2 0.03 -0.02 0.00 -0.04 2.88 2.85 2dlpA8 ASN 21 HB3 0.03 -0.11 0.03 -0.04 2.79 2.69 2dlpA8 ASN 21 HD21 0.01 -0.05 -0.09 -0.04 7.03 6.87 2dlpA8 ASN 21 HD22 0.01 0.05 -0.06 -0.04 7.74 7.70 2dlpA8 CYS 22 H 0.02 0.11 0.16 -0.55 8.50 8.24 2dlpA8 CYS 22 HA 0.04 0.22 0.58 -0.75 4.58 4.66 2dlpA8 CYS 22 HB2 0.02 -0.10 0.18 -0.04 2.97 3.03 2dlpA8 CYS 22 HB3 0.03 0.08 0.05 -0.04 2.97 3.09 2dlpA8 SER 23 H 0.03 -0.01 0.07 -0.55 8.46 8.01 2dlpA8 SER 23 HA 0.04 0.05 0.36 -0.75 4.49 4.20 2dlpA8 SER 23 HB2 0.02 -0.04 0.03 -0.04 3.95 3.92 2dlpA8 SER 23 HB3 -0.02 0.02 0.05 -0.04 3.93 3.94 2dlpA8 LEU 24 H 0.09 -0.10 -0.66 -0.55 8.37 7.15 2dlpA8 LEU 24 HA 0.26 0.09 0.83 -0.75 4.35 4.77 2dlpA8 LEU 24 HB2 0.13 -0.02 -0.04 -0.04 1.64 1.66 2dlpA8 LEU 24 HB3 0.34 0.10 0.18 -0.04 1.64 2.22 2dlpA8 LEU 24 HG 0.14 -0.14 -0.07 -0.04 1.64 1.52 2dlpA8 LEU 24 HD13 0.14 -0.02 -0.00 -0.04 0.93 1.01 2dlpA8 LEU 24 HD23 0.44 0.04 -0.05 -0.04 0.89 1.29 2dlpA8 LEU 25 H 0.35 0.47 0.22 -0.55 8.37 8.86 2dlpA8 LEU 25 HA 0.12 0.25 0.77 -0.75 4.35 4.74 2dlpA8 LEU 25 HB2 0.21 -0.08 -0.47 -0.04 1.64 1.26 2dlpA8 LEU 25 HB3 0.26 -0.02 -0.24 -0.04 1.64 1.61 2dlpA8 LEU 25 HG 0.21 -0.02 -0.45 -0.04 1.64 1.34 2dlpA8 LEU 25 HD13 0.04 -0.03 -0.29 -0.04 0.93 0.60 2dlpA8 LEU 25 HD23 -0.16 0.01 -0.28 -0.04 0.89 0.42 2dlpA8 SER 26 H 0.07 0.21 0.04 -0.55 8.46 8.23 2dlpA8 SER 26 HA -0.09 0.36 1.06 -0.75 4.49 5.07 2dlpA8 SER 26 HB2 0.01 -0.03 0.06 -0.04 3.95 3.95 2dlpA8 SER 26 HB3 -0.00 0.04 0.03 -0.04 3.93 3.96 2dlpA8 PHE 27 H -0.43 0.38 0.11 -0.55 8.34 7.85 2dlpA8 PHE 27 HA 0.09 0.19 0.72 -0.75 4.62 4.87 2dlpA8 PHE 27 HB2 -0.01 -0.04 0.00 -0.04 3.15 3.06 2dlpA8 PHE 27 HB3 -0.06 0.06 -0.30 -0.04 3.06 2.72 2dlpA8 PHE 27 HD2 -0.10 0.00 -0.58 -0.04 7.28 6.56 2dlpA8 PHE 27 HE2 -0.21 0.05 -0.09 -0.04 7.38 7.10 2dlpA8 PHE 27 HZ -0.09 0.00 -0.06 -0.04 7.32 7.14 2dlpA8 HIS 28 H 0.39 0.17 0.09 -0.55 8.41 8.51 2dlpA8 HIS 28 HA 0.14 0.11 0.88 -0.75 4.63 5.01 2dlpA8 HIS 28 HB2 0.07 -0.00 0.02 -0.04 3.26 3.31 2dlpA8 HIS 28 HB3 0.07 0.09 -0.03 -0.04 3.20 3.28 2dlpA8 HIS 28 HD2 0.04 -0.06 -0.50 -0.04 6.97 6.40 2dlpA8 HIS 28 HE1 0.01 0.01 -0.04 -0.04 7.75 7.68 2dlpA8 ARG 29 H 0.12 0.07 -0.08 -0.55 8.46 8.02 2dlpA8 ARG 29 HA 0.13 -0.02 -0.05 -0.75 4.34 3.66 2dlpA8 ARG 29 HB2 0.06 0.23 -0.23 -0.04 1.90 1.92 2dlpA8 ARG 29 HB3 0.08 -0.16 -0.20 -0.04 1.80 1.48 2dlpA8 ARG 29 HG2 0.09 -0.10 0.03 -0.04 1.67 1.64 2dlpA8 ARG 29 HG3 0.06 0.05 -0.16 -0.04 1.67 1.59 2dlpA8 ARG 29 HD2 0.04 0.08 -0.03 -0.04 3.22 3.26 2dlpA8 ARG 29 HD3 0.04 -0.04 0.02 -0.04 3.22 3.20 2dlpA8 GLY 30 H 0.02 0.42 0.23 -0.55 8.43 8.55 2dlpA8 GLY 30 HA2 0.00 0.03 0.35 -0.51 4.01 3.88 2dlpA8 GLY 30 HA3 0.02 0.18 0.78 -0.51 4.01 4.48 2dlpA8 ASP 31 H 0.02 0.54 -0.14 -0.55 8.40 8.27 2dlpA8 ASP 31 HA -0.03 0.03 0.49 -0.75 4.63 4.37 2dlpA8 ASP 31 HB2 -0.02 0.10 0.16 -0.04 2.71 2.91 2dlpA8 ASP 31 HB3 -0.07 -0.01 -0.08 -0.04 2.70 2.50 2dlpA8 LEU 32 H -0.05 0.14 0.24 -0.55 8.37 8.15 2dlpA8 LEU 32 HA -0.06 0.11 0.58 -0.75 4.35 4.23 2dlpA8 LEU 32 HB2 -0.01 0.04 0.11 -0.04 1.64 1.75 2dlpA8 LEU 32 HB3 0.00 -0.06 0.22 -0.04 1.64 1.76 2dlpA8 LEU 32 HG 0.21 0.06 -0.33 -0.04 1.64 1.53 2dlpA8 LEU 32 HD13 0.10 0.01 -0.11 -0.04 0.93 0.89 2dlpA8 LEU 32 HD23 0.06 -0.01 -0.02 -0.04 0.89 0.88 2dlpA8 ILE 33 H -0.17 0.55 0.37 -0.55 8.25 8.46 2dlpA8 ILE 33 HA -0.21 0.12 0.64 -0.75 4.18 3.98 2dlpA8 ILE 33 HB -0.27 -0.00 0.02 -0.04 1.89 1.59 2dlpA8 ILE 33 HG12 -0.74 -0.02 -0.24 -0.04 1.49 0.44 2dlpA8 ILE 33 HG13 -0.61 0.10 -0.17 -0.04 1.21 0.49 2dlpA8 ILE 33 HG23 -0.43 0.01 -0.36 -0.04 0.93 0.10 2dlpA8 ILE 33 HD13 -1.20 -0.02 -0.23 -0.04 0.88 -0.60 2dlpA8 LYS 34 H -0.13 0.59 0.35 -0.55 8.42 8.67 2dlpA8 LYS 34 HA -0.45 0.05 0.65 -0.75 4.32 3.81 2dlpA8 LYS 34 HB2 -0.05 0.00 0.15 -0.04 1.87 1.93 2dlpA8 LYS 34 HB3 -0.14 -0.03 0.26 -0.04 1.79 1.83 2dlpA8 LYS 34 HG2 -0.23 -0.02 -0.22 -0.04 1.46 0.96 2dlpA8 LYS 34 HG3 -0.42 0.04 0.04 -0.04 1.46 1.08 2dlpA8 LYS 34 HD2 -0.14 0.02 0.01 -0.04 1.69 1.54 2dlpA8 LYS 34 HD3 0.04 -0.02 0.04 -0.04 1.68 1.70 2dlpA8 LYS 34 HE2 -0.07 -0.01 0.03 -0.04 2.99 2.90 2dlpA8 LYS 34 HE3 -0.12 -0.01 -0.01 -0.04 2.99 2.80 2dlpA8 LEU 35 H -0.47 0.24 0.29 -0.55 8.37 7.88 2dlpA8 LEU 35 HA -0.06 0.06 0.56 -0.75 4.35 4.15 2dlpA8 LEU 35 HB2 -0.19 0.05 0.24 -0.04 1.64 1.70 2dlpA8 LEU 35 HB3 -0.05 0.06 0.02 -0.04 1.64 1.63 2dlpA8 LEU 35 HG -0.13 0.02 -0.07 -0.04 1.64 1.41 2dlpA8 LEU 35 HD13 0.00 -0.03 -0.12 -0.04 0.93 0.74 2dlpA8 LEU 35 HD23 0.06 0.02 -0.14 -0.04 0.89 0.78 2dlpA8 LEU 36 H -0.06 0.33 0.49 -0.55 8.37 8.58 2dlpA8 LEU 36 HA -0.13 0.11 0.64 -0.75 4.35 4.22 2dlpA8 LEU 36 HB2 -0.05 0.03 -0.06 -0.04 1.64 1.52 2dlpA8 LEU 36 HB3 0.05 0.05 -0.03 -0.04 1.64 1.67 2dlpA8 LEU 36 HG -0.18 -0.06 0.06 -0.04 1.64 1.41 2dlpA8 LEU 36 HD13 -0.27 -0.00 -0.15 -0.04 0.93 0.47 2dlpA8 LEU 36 HD23 -0.12 0.01 -0.05 -0.04 0.89 0.69 2dlpA8 PRO 37 HA 0.05 0.07 0.43 -0.51 4.44 4.48 2dlpA8 PRO 37 HB2 0.04 0.00 0.04 -0.04 2.28 2.33 2dlpA8 PRO 37 HB3 0.04 0.05 0.10 -0.04 2.02 2.17 2dlpA8 PRO 37 HG2 0.03 -0.00 0.15 -0.04 2.03 2.17 2dlpA8 PRO 37 HG3 -0.01 0.03 0.10 -0.04 2.03 2.11 2dlpA8 PRO 37 HD2 -0.01 0.04 0.19 -0.04 3.68 3.85 2dlpA8 PRO 37 HD3 -0.13 0.17 0.21 -0.04 3.65 3.87 2dlpA8 VAL 38 H 0.07 0.26 0.22 -0.55 8.24 8.24 2dlpA8 VAL 38 HA -0.02 0.13 0.92 -0.75 4.13 4.41 2dlpA8 VAL 38 HB 0.04 0.02 -0.11 -0.04 2.12 2.03 2dlpA8 VAL 38 HG13 0.09 0.05 -0.01 -0.04 0.97 1.06 2dlpA8 VAL 38 HG23 -0.14 -0.06 -0.11 -0.04 0.95 0.60 2dlpA8 ALA 39 H -0.05 0.14 0.12 -0.55 8.40 8.05 2dlpA8 ALA 39 HA -0.01 0.07 0.38 -0.75 4.34 4.03 2dlpA8 ALA 39 HB3 -0.04 0.00 0.09 -0.04 1.41 1.43 2dlpA8 THR 40 H -0.06 0.13 -0.01 -0.55 8.28 7.80 2dlpA8 THR 40 HA -0.01 0.19 0.59 -0.75 4.39 4.40 2dlpA8 THR 40 HB -0.02 0.05 -0.22 -0.04 4.32 4.09 2dlpA8 THR 40 HG23 -0.04 -0.02 -0.13 -0.04 1.22 0.99 2dlpA8 LEU 41 H -0.00 0.26 0.15 -0.55 8.37 8.24 2dlpA8 LEU 41 HA -0.02 0.11 0.60 -0.75 4.35 4.28 2dlpA8 LEU 41 HB2 0.03 0.02 -0.12 -0.04 1.64 1.53 2dlpA8 LEU 41 HB3 0.06 0.06 0.05 -0.04 1.64 1.77 2dlpA8 LEU 41 HG -0.01 0.14 -0.29 -0.04 1.64 1.43 2dlpA8 LEU 41 HD13 0.11 0.01 -0.07 -0.04 0.93 0.94 2dlpA8 LEU 41 HD23 0.01 -0.04 -0.06 -0.04 0.89 0.76 2dlpA8 GLU 42 H 0.10 0.10 0.11 -0.55 8.60 8.36 2dlpA8 GLU 42 HA 0.07 0.25 0.77 -0.75 4.29 4.62 2dlpA8 GLU 42 HB2 0.33 -0.02 0.09 -0.04 2.09 2.45 2dlpA8 GLU 42 HB3 0.32 -0.10 0.04 -0.04 1.99 2.21 2dlpA8 GLU 42 HG2 0.08 0.07 0.03 -0.04 2.34 2.48 2dlpA8 GLU 42 HG3 0.01 -0.00 -0.08 -0.04 2.34 2.22 2dlpA8 PRO 43 HA 0.02 0.15 0.42 -0.51 4.44 4.52 2dlpA8 PRO 43 HB2 0.01 0.04 0.09 -0.04 2.28 2.38 2dlpA8 PRO 43 HB3 0.02 0.05 0.14 -0.04 2.02 2.19 2dlpA8 PRO 43 HG2 0.05 0.02 0.00 -0.04 2.03 2.06 2dlpA8 PRO 43 HG3 0.03 0.06 0.08 -0.04 2.03 2.16 2dlpA8 PRO 43 HD2 0.10 0.05 0.21 -0.04 3.68 4.01 2dlpA8 PRO 43 HD3 0.05 0.21 0.22 -0.04 3.65 4.08 2dlpA8 GLY 44 H 0.11 -0.05 -0.72 -0.55 8.43 7.23 2dlpA8 GLY 44 HA2 -0.14 0.21 0.77 -0.51 4.01 4.34 2dlpA8 GLY 44 HA3 -0.17 0.01 0.26 -0.51 4.01 3.61 2dlpA8 TRP 45 H 0.09 0.45 -0.04 -0.55 7.97 7.92 2dlpA8 TRP 45 HA -0.15 0.17 0.80 -0.75 4.62 4.68 2dlpA8 TRP 45 HB2 -0.05 -0.16 0.04 -0.04 3.23 3.02 2dlpA8 TRP 45 HB3 -0.05 0.06 0.05 -0.04 3.23 3.24 2dlpA8 TRP 45 HD1 -0.02 -0.14 -0.19 -0.04 7.22 6.82 2dlpA8 TRP 45 HE1 0.00 0.00 -0.08 -0.04 10.20 10.08 2dlpA8 TRP 45 HE3 0.01 -0.04 -0.16 -0.04 7.59 7.36 2dlpA8 TRP 45 HZ2 0.04 -0.01 -0.04 -0.04 7.44 7.39 2dlpA8 TRP 45 HZ3 0.14 0.09 -0.21 -0.04 7.13 7.10 2dlpA8 TRP 45 HH2 0.10 -0.01 -0.05 -0.04 7.19 7.19 2dlpA8 GLN 46 H 0.01 0.27 0.32 -0.55 8.47 8.52 2dlpA8 GLN 46 HA -0.09 0.15 0.78 -0.75 4.36 4.45 2dlpA8 GLN 46 HB2 -1.99 0.13 -0.13 -0.04 2.15 0.12 2dlpA8 GLN 46 HB3 -0.74 -0.01 -0.13 -0.04 2.02 1.11 2dlpA8 GLN 46 HG2 -0.33 -0.06 -0.48 -0.04 2.40 1.48 2dlpA8 GLN 46 HG3 -0.35 -0.02 -0.20 -0.04 2.39 1.77 2dlpA8 GLN 46 HE21 -0.02 -0.03 -0.10 -0.04 6.97 6.78 2dlpA8 GLN 46 HE22 -0.01 0.01 -0.03 -0.04 7.69 7.62 2dlpA8 PHE 47 H 0.14 0.23 0.10 -0.55 8.34 8.26 2dlpA8 PHE 47 HA 0.20 0.29 1.06 -0.75 4.62 5.41 2dlpA8 PHE 47 HB2 0.04 -0.04 -0.10 -0.04 3.15 3.01 2dlpA8 PHE 47 HB3 0.03 0.03 0.11 -0.04 3.06 3.19 2dlpA8 PHE 47 HD2 0.04 0.03 -0.14 -0.04 7.28 7.17 2dlpA8 PHE 47 HE2 0.02 0.01 -0.11 -0.04 7.38 7.25 2dlpA8 PHE 47 HZ 0.01 -0.02 -0.07 -0.04 7.32 7.20 2dlpA8 GLY 48 H -0.08 0.42 0.23 -0.55 8.43 8.45 2dlpA8 GLY 48 HA2 -0.22 -0.02 0.69 -0.51 4.01 3.95 2dlpA8 GLY 48 HA3 -0.04 0.13 0.30 -0.51 4.01 3.88 2dlpA8 SER 49 H -0.17 0.48 0.31 -0.55 8.46 8.53 2dlpA8 SER 49 HA -0.15 0.36 1.15 -0.75 4.49 5.10 2dlpA8 SER 49 HB2 -0.09 -0.03 0.02 -0.04 3.95 3.80 2dlpA8 SER 49 HB3 -0.14 -0.00 -0.00 -0.04 3.93 3.74 2dlpA8 ALA 50 H -0.07 0.70 0.23 -0.55 8.40 8.71 2dlpA8 ALA 50 HA -0.08 0.12 0.79 -0.75 4.34 4.41 2dlpA8 ALA 50 HB3 -0.11 0.03 -0.21 -0.04 1.41 1.08 2dlpA8 GLY 51 H -0.03 0.20 0.15 -0.55 8.43 8.19 2dlpA8 GLY 51 HA2 -0.02 0.04 0.36 -0.51 4.01 3.88 2dlpA8 GLY 51 HA3 -0.00 0.12 0.45 -0.51 4.01 4.07 2dlpA8 GLY 52 H -0.03 0.04 -0.12 -0.55 8.43 7.78 2dlpA8 GLY 52 HA2 -0.03 -0.01 0.25 -0.51 4.01 3.72 2dlpA8 GLY 52 HA3 -0.02 0.08 0.40 -0.51 4.01 3.95 2dlpA8 ARG 53 H -0.03 0.04 -0.58 -0.55 8.46 7.34 2dlpA8 ARG 53 HA -0.01 0.18 0.91 -0.75 4.34 4.67 2dlpA8 ARG 53 HB2 0.01 0.28 0.06 -0.04 1.90 2.22 2dlpA8 ARG 53 HB3 0.02 -0.02 0.05 -0.04 1.80 1.80 2dlpA8 ARG 53 HG2 0.01 -0.04 0.08 -0.04 1.67 1.68 2dlpA8 ARG 53 HG3 0.00 0.09 -0.23 -0.04 1.67 1.49 2dlpA8 ARG 53 HD2 0.01 0.07 0.03 -0.04 3.22 3.30 2dlpA8 ARG 53 HD3 0.03 0.05 0.07 -0.04 3.22 3.34 2dlpA8 SER 54 H -0.00 0.25 0.21 -0.55 8.46 8.38 2dlpA8 SER 54 HA -0.11 0.24 1.01 -0.75 4.49 4.88 2dlpA8 SER 54 HB2 -0.01 -0.02 0.03 -0.04 3.95 3.92 2dlpA8 SER 54 HB3 -0.11 0.03 0.00 -0.04 3.93 3.81 2dlpA8 GLY 55 H -0.10 0.36 0.27 -0.55 8.43 8.41 2dlpA8 GLY 55 HA2 0.15 0.11 0.28 -0.51 4.01 4.04 2dlpA8 GLY 55 HA3 0.13 0.20 0.01 -0.51 4.01 3.85 2dlpA8 LEU 56 H 0.25 0.42 0.34 -0.55 8.37 8.83 2dlpA8 LEU 56 HA 0.44 0.37 1.11 -0.75 4.35 5.51 2dlpA8 LEU 56 HB2 0.14 0.09 0.18 -0.04 1.64 2.02 2dlpA8 LEU 56 HB3 0.36 -0.08 0.04 -0.04 1.64 1.91 2dlpA8 LEU 56 HG -0.12 -0.06 0.01 -0.04 1.64 1.42 2dlpA8 LEU 56 HD13 0.22 0.00 -0.02 -0.04 0.93 1.09 2dlpA8 LEU 56 HD23 0.29 -0.00 -0.23 -0.04 0.89 0.91 2dlpA8 PHE 57 H 0.33 0.50 0.36 -0.55 8.34 8.98 2dlpA8 PHE 57 HA 0.05 0.15 0.77 -0.75 4.62 4.83 2dlpA8 PHE 57 HB2 -0.16 0.04 0.02 -0.04 3.15 3.01 2dlpA8 PHE 57 HB3 0.16 0.03 -0.25 -0.04 3.06 2.97 2dlpA8 PHE 57 HD2 0.08 0.08 -0.23 -0.04 7.28 7.17 2dlpA8 PHE 57 HE2 -0.04 -0.03 -0.36 -0.04 7.38 6.91 2dlpA8 PHE 57 HZ -0.05 0.02 -0.30 -0.04 7.32 6.95 2dlpA8 PRO 58 HA -0.59 0.32 0.52 -0.51 4.44 4.18 2dlpA8 PRO 58 HB2 -0.31 -0.15 0.04 -0.04 2.28 1.82 2dlpA8 PRO 58 HB3 -0.62 0.14 0.17 -0.04 2.02 1.67 2dlpA8 PRO 58 HG2 -0.38 -0.06 0.14 -0.04 2.03 1.69 2dlpA8 PRO 58 HG3 -0.32 0.09 0.10 -0.04 2.03 1.86 2dlpA8 PRO 58 HD2 -0.90 0.13 0.24 -0.04 3.68 3.11 2dlpA8 PRO 58 HD3 -0.44 0.16 0.20 -0.04 3.65 3.53 2dlpA8 ALA 59 H -0.29 0.24 -0.22 -0.55 8.40 7.58 2dlpA8 ALA 59 HA -0.15 0.13 0.41 -0.75 4.34 3.98 2dlpA8 ALA 59 HB3 -0.13 0.04 -0.03 -0.04 1.41 1.24 2dlpA8 ASP 60 H -0.15 0.00 -0.87 -0.55 8.40 6.84 2dlpA8 ASP 60 HA -0.05 0.29 0.88 -0.75 4.63 4.99 2dlpA8 ASP 60 HB2 -0.10 0.01 -0.03 -0.04 2.71 2.55 2dlpA8 ASP 60 HB3 -0.10 -0.03 -0.02 -0.04 2.70 2.51 2dlpA8 ILE 61 H -0.05 0.16 -0.08 -0.55 8.25 7.74 2dlpA8 ILE 61 HA 0.02 0.22 0.77 -0.75 4.18 4.44 2dlpA8 ILE 61 HB 0.09 -0.09 0.19 -0.04 1.89 2.03 2dlpA8 ILE 61 HG12 -0.02 0.18 0.04 -0.04 1.49 1.65 2dlpA8 ILE 61 HG13 0.20 -0.05 -0.14 -0.04 1.21 1.18 2dlpA8 ILE 61 HG23 -0.00 -0.01 -0.05 -0.04 0.93 0.83 2dlpA8 ILE 61 HD13 -0.17 -0.00 0.03 -0.04 0.88 0.69 2dlpA8 VAL 62 H 0.02 0.19 -0.54 -0.55 8.24 7.36 2dlpA8 VAL 62 HA 0.02 0.17 0.90 -0.75 4.13 4.47 2dlpA8 VAL 62 HB 0.04 0.04 -0.14 -0.04 2.12 2.02 2dlpA8 VAL 62 HG13 0.10 0.02 -0.28 -0.04 0.97 0.78 2dlpA8 VAL 62 HG23 0.10 0.02 -0.19 -0.04 0.95 0.83 2dlpA8 GLN 63 H 0.00 0.48 0.21 -0.55 8.47 8.62 2dlpA8 GLN 63 HA 0.01 0.23 0.86 -0.75 4.36 4.71 2dlpA8 GLN 63 HB2 0.01 0.07 0.07 -0.04 2.15 2.26 2dlpA8 GLN 63 HB3 0.01 -0.02 -0.19 -0.04 2.02 1.78 2dlpA8 GLN 63 HG2 0.01 -0.04 -0.10 -0.04 2.40 2.23 2dlpA8 GLN 63 HG3 0.01 -0.04 -0.25 -0.04 2.39 2.06 2dlpA8 GLN 63 HE21 0.01 0.08 -0.13 -0.04 6.97 6.89 2dlpA8 GLN 63 HE22 0.01 -0.05 -0.03 -0.04 7.69 7.58 2dlpA8 PRO 64 HA 0.04 0.17 0.64 -0.51 4.44 4.78 2dlpA8 PRO 64 HB2 0.03 0.04 -0.03 -0.04 2.28 2.28 2dlpA8 PRO 64 HB3 0.03 0.02 0.10 -0.04 2.02 2.13 2dlpA8 PRO 64 HG2 0.02 0.04 0.11 -0.04 2.03 2.16 2dlpA8 PRO 64 HG3 0.02 0.04 0.09 -0.04 2.03 2.14 2dlpA8 PRO 64 HD2 0.01 0.10 0.24 -0.04 3.68 4.00 2dlpA8 PRO 64 HD3 0.02 0.17 0.18 -0.04 3.65 3.97 2dlpA8 ALA 65 H 0.06 0.32 0.19 -0.55 8.40 8.43 2dlpA8 ALA 65 HA 0.02 0.22 0.93 -0.75 4.34 4.76 2dlpA8 ALA 65 HB3 0.02 -0.02 -0.01 -0.04 1.41 1.36 2dlpA8 ALA 66 H 0.04 0.23 0.17 -0.55 8.40 8.29 2dlpA8 ALA 66 HA 0.03 0.07 0.40 -0.75 4.34 4.08 2dlpA8 ALA 66 HB3 -0.01 0.06 -0.11 -0.04 1.41 1.30 2dlpA8 ALA 67 H 0.01 0.18 0.13 -0.55 8.40 8.17 2dlpA8 ALA 67 HA -0.14 0.23 0.82 -0.75 4.34 4.50 2dlpA8 ALA 67 HB3 0.11 0.01 0.04 -0.04 1.41 1.53 2dlpA8 PRO 68 HA -0.12 0.14 0.36 -0.51 4.44 4.30 2dlpA8 PRO 68 HB2 0.01 0.06 0.01 -0.04 2.28 2.32 2dlpA8 PRO 68 HB3 -0.23 0.05 0.09 -0.04 2.02 1.88 2dlpA8 PRO 68 HG2 0.09 -0.03 0.01 -0.04 2.03 2.06 2dlpA8 PRO 68 HG3 -0.33 0.09 0.07 -0.04 2.03 1.82 2dlpA8 PRO 68 HD2 -0.12 0.02 0.21 -0.04 3.68 3.75 2dlpA8 PRO 68 HD3 -1.70 0.23 0.20 -0.04 3.65 2.34 2dlpA8 ASP 69 H 0.03 -0.07 -0.73 -0.55 8.40 7.08 2dlpA8 ASP 69 HA 0.04 -0.02 0.19 -0.75 4.63 4.08 2dlpA8 ASP 69 HB2 0.01 0.20 0.36 -0.04 2.71 3.23 2dlpA8 ASP 69 HB3 -0.01 -0.04 0.14 -0.04 2.70 2.75 2dlpA8 PHE 70 H 0.23 0.01 -0.20 -0.55 8.34 7.83 2dlpA8 PHE 70 HA 0.06 0.25 0.86 -0.75 4.62 5.03 2dlpA8 PHE 70 HB2 0.06 0.03 -0.22 -0.04 3.15 2.98 2dlpA8 PHE 70 HB3 0.16 -0.03 0.11 -0.04 3.06 3.26 2dlpA8 PHE 70 HD2 0.09 0.01 -0.27 -0.04 7.28 7.06 2dlpA8 PHE 70 HE2 0.05 0.00 -0.06 -0.04 7.38 7.33 2dlpA8 PHE 70 HZ 0.04 -0.02 -0.03 -0.04 7.32 7.27 2dlpA8 SER 71 H 0.01 0.21 -0.11 -0.55 8.46 8.03 2dlpA8 SER 71 HA -0.01 -0.01 0.36 -0.75 4.49 4.07 2dlpA8 SER 71 HB2 -0.03 -0.02 0.04 -0.04 3.95 3.89 2dlpA8 SER 71 HB3 -0.03 0.05 0.12 -0.04 3.93 4.02 2dlpA8 PHE 72 H -0.35 0.17 0.19 -0.55 8.34 7.80 2dlpA8 PHE 72 HA 0.17 0.16 0.77 -0.75 4.62 4.96 2dlpA8 PHE 72 HB2 0.07 -0.01 0.10 -0.04 3.15 3.27 2dlpA8 PHE 72 HB3 0.12 0.03 0.07 -0.04 3.06 3.24 2dlpA8 PHE 72 HD2 0.10 0.09 0.18 -0.04 7.28 7.61 2dlpA8 PHE 72 HE2 0.06 -0.10 0.11 -0.04 7.38 7.41 2dlpA8 PHE 72 HZ 0.02 -0.04 0.03 -0.04 7.32 7.30 2dlpA8 SER 73 H 0.08 0.44 0.00 -0.55 8.46 8.45 2dlpA8 SER 73 HA 0.05 0.11 0.52 -0.75 4.49 4.42 2dlpA8 SER 73 HB2 -0.13 0.11 -0.28 -0.04 3.95 3.61 2dlpA8 SER 73 HB3 -0.06 0.01 -0.24 -0.04 3.93 3.60 2dlpA8 LYS 74 H 0.02 0.16 0.10 -0.55 8.42 8.15 2dlpA8 LYS 74 HA 0.02 0.03 0.31 -0.75 4.32 3.93 2dlpA8 LYS 74 HB2 0.01 0.11 -0.19 -0.04 1.87 1.76 2dlpA8 LYS 74 HB3 0.01 0.01 0.20 -0.04 1.79 1.96 2dlpA8 LYS 74 HG2 -0.00 -0.07 -0.07 -0.04 1.46 1.27 2dlpA8 LYS 74 HG3 -0.01 0.01 -0.12 -0.04 1.46 1.30 2dlpA8 LYS 74 HD2 0.00 -0.01 0.02 -0.04 1.69 1.67 2dlpA8 LYS 74 HD3 0.01 -0.00 0.04 -0.04 1.68 1.69 2dlpA8 LYS 74 HE2 -0.00 -0.09 -0.01 -0.04 2.99 2.85 2dlpA8 LYS 74 HE3 0.00 0.04 0.05 -0.04 2.99 3.04 2dlpA8 GLU 75 H 0.05 0.07 -0.33 -0.55 8.60 7.85 2dlpA8 GLU 75 HA 0.04 0.18 0.79 -0.75 4.29 4.55 2dlpA8 GLU 75 HB2 0.08 -0.04 0.02 -0.04 2.09 2.11 2dlpA8 GLU 75 HB3 0.08 0.18 -0.18 -0.04 1.99 2.03 2dlpA8 GLU 75 HG2 0.11 -0.11 -0.22 -0.04 2.34 2.08 2dlpA8 GLU 75 HG3 0.10 -0.03 -0.32 -0.04 2.34 2.05 2dlpA8 GLN 76 H 0.04 0.27 0.13 -0.55 8.47 8.37 2dlpA8 GLN 76 HA 0.04 0.06 0.60 -0.75 4.36 4.31 2dlpA8 GLN 76 HB2 0.03 0.06 -0.20 -0.04 2.15 2.00 2dlpA8 GLN 76 HB3 0.03 -0.01 -0.05 -0.04 2.02 1.94 2dlpA8 GLN 76 HG2 0.02 0.33 -0.07 -0.04 2.40 2.64 2dlpA8 GLN 76 HG3 0.03 -0.06 0.07 -0.04 2.39 2.38 2dlpA8 GLN 76 HE21 0.02 -0.02 -0.01 -0.04 6.97 6.92 2dlpA8 GLN 76 HE22 0.02 -0.03 -0.02 -0.04 7.69 7.61 2dlpA8 ARG 77 H 0.03 0.10 0.09 -0.55 8.46 8.14 2dlpA8 ARG 77 HA 0.03 0.15 0.63 -0.75 4.34 4.39 2dlpA8 ARG 77 HB2 0.02 0.04 -0.03 -0.04 1.90 1.89 2dlpA8 ARG 77 HB3 0.02 -0.11 0.12 -0.04 1.80 1.79 2dlpA8 ARG 77 HG2 0.03 -0.06 -0.05 -0.04 1.67 1.55 2dlpA8 ARG 77 HG3 0.02 0.03 -0.01 -0.04 1.67 1.67 2dlpA8 ARG 77 HD2 0.02 -0.00 -0.01 -0.04 3.22 3.19 2dlpA8 ARG 77 HD3 0.03 0.02 -0.02 -0.04 3.22 3.21 2dlpA8 SER 78 H 0.02 0.04 0.15 -0.55 8.46 8.12 2dlpA8 SER 78 HA 0.01 0.20 0.79 -0.75 4.49 4.74 2dlpA8 SER 78 HB2 0.01 0.03 0.06 -0.04 3.95 4.01 2dlpA8 SER 78 HB3 0.01 -0.03 0.10 -0.04 3.93 3.97 2dlpA8 GLY 79 H 0.01 -0.04 0.12 -0.55 8.43 7.97 2dlpA8 GLY 79 HA2 0.01 -0.04 0.29 -0.51 4.01 3.76 2dlpA8 GLY 79 HA3 0.01 0.30 0.82 -0.51 4.01 4.63 2dlpA8 SER 80 H 0.01 0.12 0.10 -0.55 8.46 8.15 2dlpA8 SER 80 HA 0.01 0.07 0.69 -0.75 4.49 4.50 2dlpA8 SER 80 HB2 0.00 0.02 0.04 -0.04 3.95 3.98 2dlpA8 SER 80 HB3 0.01 -0.02 0.09 -0.04 3.93 3.96 2dlpA8 GLY 81 H 0.01 0.15 0.17 -0.55 8.43 8.21 2dlpA8 GLY 81 HA2 0.00 -0.03 0.32 -0.51 4.01 3.79 2dlpA8 GLY 81 HA3 0.00 0.23 0.87 -0.51 4.01 4.60 2dlpA8 PRO 82 HA 0.01 0.03 0.44 -0.51 4.44 4.41 2dlpA8 PRO 82 HB2 0.00 0.08 -0.04 -0.04 2.28 2.28 2dlpA8 PRO 82 HB3 0.00 -0.00 0.10 -0.04 2.02 2.08 2dlpA8 PRO 82 HG2 0.00 0.04 0.05 -0.04 2.03 2.08 2dlpA8 PRO 82 HG3 0.00 0.02 0.06 -0.04 2.03 2.07 2dlpA8 PRO 82 HD2 0.00 0.12 0.22 -0.04 3.68 3.98 2dlpA8 PRO 82 HD3 0.00 0.08 0.16 -0.04 3.65 3.86 2dlpA8 SER 83 H 0.01 0.12 0.16 -0.55 8.46 8.20 2dlpA8 SER 83 HA 0.01 0.20 0.85 -0.75 4.49 4.79 2dlpA8 SER 83 HB2 0.01 -0.09 0.13 -0.04 3.95 3.96 2dlpA8 SER 83 HB3 0.01 0.10 -0.09 -0.04 3.93 3.90 2dlpA8 SER 84 H 0.01 0.11 0.11 -0.55 8.46 8.14 2dlpA8 SER 84 HA 0.00 -0.01 0.32 -0.75 4.49 4.05 2dlpA8 SER 84 HB2 0.01 0.03 0.03 -0.04 3.95 3.97 2dlpA8 SER 84 HB3 0.00 -0.01 0.06 -0.04 3.93 3.94 2dlpA8 GLY 85 H 0.00 0.08 0.09 -0.55 8.43 8.05 2dlpA8 GLY 85 HA2 0.00 0.02 0.17 -0.51 4.01 3.69 2dlpA8 GLY 85 HA3 0.00 0.28 0.75 -0.51 4.01 4.54