============================================================================= 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 5.692 0.155 0.191 -99.200 -91.000 TYR 17 0.840 -10.307 8.093 7.021 -99.200 -91.000 PHE 27 1.000 -4.669 7.959 4.774 -99.200 -91.000 HIS 28 0.900 -3.171 16.336 5.333 -99.200 -91.000 TRP 45 1.040 -12.157 -1.311 9.345 -99.200 -91.000 TRP6 45 1.020 -11.953 0.936 10.035 -99.200 -91.000 PHE 47 1.000 -1.171 -2.155 12.167 -99.200 -91.000 PHE 57 1.000 -4.701 2.085 5.429 -99.200 -91.000 PHE 70 1.000 18.203 -1.369 -6.582 -99.200 -91.000 PHE 72 1.000 22.135 -0.438 -12.153 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dlpA3 GLY 1 HA2 -0.02 -0.01 0.15 -0.51 4.01 3.62 2dlpA3 GLY 1 HA3 -0.02 -0.02 0.20 -0.51 4.01 3.66 2dlpA3 SER 2 H -0.01 0.09 0.05 -0.55 8.46 8.05 2dlpA3 SER 2 HA 0.00 0.11 0.57 -0.75 4.49 4.42 2dlpA3 SER 2 HB2 0.00 -0.09 0.12 -0.04 3.95 3.95 2dlpA3 SER 2 HB3 -0.00 0.04 0.07 -0.04 3.93 3.99 2dlpA3 SER 3 H 0.01 0.12 0.12 -0.55 8.46 8.17 2dlpA3 SER 3 HA 0.02 0.01 0.33 -0.75 4.49 4.09 2dlpA3 SER 3 HB2 0.01 0.02 -0.30 -0.04 3.95 3.64 2dlpA3 SER 3 HB3 0.02 0.02 0.23 -0.04 3.93 4.16 2dlpA3 GLY 4 H 0.02 0.03 -0.50 -0.55 8.43 7.44 2dlpA3 GLY 4 HA2 0.08 0.00 0.33 -0.51 4.01 3.90 2dlpA3 GLY 4 HA3 0.04 0.10 0.30 -0.51 4.01 3.94 2dlpA3 SER 5 H 0.04 0.19 0.06 -0.55 8.46 8.21 2dlpA3 SER 5 HA -0.01 0.09 0.62 -0.75 4.49 4.43 2dlpA3 SER 5 HB2 -0.01 0.23 -0.19 -0.04 3.95 3.94 2dlpA3 SER 5 HB3 0.00 -0.05 -0.03 -0.04 3.93 3.82 2dlpA3 SER 6 H -0.02 0.12 0.13 -0.55 8.46 8.15 2dlpA3 SER 6 HA 0.00 0.01 0.37 -0.75 4.49 4.12 2dlpA3 SER 6 HB2 -0.02 0.01 0.11 -0.04 3.95 4.01 2dlpA3 SER 6 HB3 -0.03 -0.03 0.09 -0.04 3.93 3.92 2dlpA3 GLY 7 H 0.02 0.08 0.07 -0.55 8.43 8.05 2dlpA3 GLY 7 HA2 0.02 0.06 0.43 -0.51 4.01 4.02 2dlpA3 GLY 7 HA3 0.03 0.09 0.42 -0.51 4.01 4.04 2dlpA3 SER 8 H 0.05 0.20 0.19 -0.55 8.46 8.35 2dlpA3 SER 8 HA 0.10 0.19 0.83 -0.75 4.49 4.86 2dlpA3 SER 8 HB2 0.10 -0.08 -0.01 -0.04 3.95 3.93 2dlpA3 SER 8 HB3 0.30 0.08 0.01 -0.04 3.93 4.27 2dlpA3 GLY 9 H 0.11 0.17 0.13 -0.55 8.43 8.29 2dlpA3 GLY 9 HA2 0.08 0.10 0.62 -0.51 4.01 4.30 2dlpA3 GLY 9 HA3 0.04 0.03 0.37 -0.51 4.01 3.95 2dlpA3 TYR 10 H 0.16 0.33 0.27 -0.55 8.29 8.51 2dlpA3 TYR 10 HA -0.00 0.14 0.88 -0.75 4.56 4.83 2dlpA3 TYR 10 HB2 -0.01 0.01 -0.19 -0.04 3.06 2.84 2dlpA3 TYR 10 HB3 -0.02 0.04 -0.27 -0.04 2.98 2.68 2dlpA3 TYR 10 HD2 -0.01 -0.06 -0.44 -0.04 7.15 6.60 2dlpA3 TYR 10 HE2 -0.00 -0.01 -0.05 -0.04 6.85 6.75 2dlpA3 VAL 11 H -0.04 0.38 0.16 -0.55 8.24 8.19 2dlpA3 VAL 11 HA 0.02 0.14 1.02 -0.75 4.13 4.56 2dlpA3 VAL 11 HB 0.00 0.07 -0.20 -0.04 2.12 1.95 2dlpA3 VAL 11 HG13 0.03 -0.04 -0.32 -0.04 0.97 0.61 2dlpA3 VAL 11 HG23 0.01 -0.01 -0.15 -0.04 0.95 0.76 2dlpA3 ILE 12 H -0.03 0.79 0.26 -0.55 8.25 8.72 2dlpA3 ILE 12 HA -0.12 0.09 0.85 -0.75 4.18 4.24 2dlpA3 ILE 12 HB -0.02 -0.00 -0.10 -0.04 1.89 1.73 2dlpA3 ILE 12 HG12 -0.04 0.04 -0.13 -0.04 1.49 1.31 2dlpA3 ILE 12 HG13 -0.06 0.08 -0.25 -0.04 1.21 0.94 2dlpA3 ILE 12 HG23 -0.02 -0.02 -0.13 -0.04 0.93 0.72 2dlpA3 ILE 12 HD13 -0.01 0.03 0.02 -0.04 0.88 0.88 2dlpA3 ALA 13 H -0.17 0.24 -0.15 -0.55 8.40 7.77 2dlpA3 ALA 13 HA -0.18 0.12 0.69 -0.75 4.34 4.22 2dlpA3 ALA 13 HB3 -0.26 0.06 -0.02 -0.04 1.41 1.15 2dlpA3 LEU 14 H 0.04 0.54 0.38 -0.55 8.37 8.78 2dlpA3 LEU 14 HA 0.02 0.08 0.56 -0.75 4.35 4.26 2dlpA3 LEU 14 HB2 0.04 0.12 0.00 -0.04 1.64 1.76 2dlpA3 LEU 14 HB3 0.02 -0.03 0.00 -0.04 1.64 1.60 2dlpA3 LEU 14 HG 0.00 -0.06 -0.13 -0.04 1.64 1.41 2dlpA3 LEU 14 HD13 0.01 -0.01 -0.41 -0.04 0.93 0.47 2dlpA3 LEU 14 HD23 0.01 -0.00 -0.09 -0.04 0.89 0.76 2dlpA3 ARG 15 H 0.14 0.20 0.06 -0.55 8.46 8.32 2dlpA3 ARG 15 HA 0.06 0.20 0.81 -0.75 4.34 4.66 2dlpA3 ARG 15 HB2 0.05 -0.04 0.05 -0.04 1.90 1.92 2dlpA3 ARG 15 HB3 0.05 0.08 -0.06 -0.04 1.80 1.83 2dlpA3 ARG 15 HG2 0.07 0.02 -0.01 -0.04 1.67 1.72 2dlpA3 ARG 15 HG3 0.14 -0.01 -0.10 -0.04 1.67 1.66 2dlpA3 ARG 15 HD2 0.05 0.02 -0.04 -0.04 3.22 3.21 2dlpA3 ARG 15 HD3 0.09 -0.02 -0.04 -0.04 3.22 3.21 2dlpA3 SER 16 H 0.01 0.18 0.11 -0.55 8.46 8.21 2dlpA3 SER 16 HA -0.03 0.15 0.83 -0.75 4.49 4.70 2dlpA3 SER 16 HB2 -0.50 0.07 0.09 -0.04 3.95 3.57 2dlpA3 SER 16 HB3 -0.12 -0.10 0.16 -0.04 3.93 3.83 2dlpA3 TYR 17 H -0.22 0.42 0.16 -0.55 8.29 8.09 2dlpA3 TYR 17 HA -0.23 0.04 0.61 -0.75 4.56 4.21 2dlpA3 TYR 17 HB2 -0.55 -0.01 0.09 -0.04 3.06 2.55 2dlpA3 TYR 17 HB3 -1.24 0.01 0.25 -0.04 2.98 1.96 2dlpA3 TYR 17 HD2 -0.16 0.08 0.02 -0.04 7.15 7.05 2dlpA3 TYR 17 HE2 0.03 -0.00 0.03 -0.04 6.85 6.86 2dlpA3 ILE 18 H -0.34 0.25 0.23 -0.55 8.25 7.84 2dlpA3 ILE 18 HA -0.19 0.10 0.85 -0.75 4.18 4.18 2dlpA3 ILE 18 HB -0.17 -0.01 0.14 -0.04 1.89 1.80 2dlpA3 ILE 18 HG12 -0.28 0.10 -0.21 -0.04 1.49 1.06 2dlpA3 ILE 18 HG13 -0.15 -0.02 -0.05 -0.04 1.21 0.95 2dlpA3 ILE 18 HG23 -0.07 -0.01 -0.16 -0.04 0.93 0.65 2dlpA3 ILE 18 HD13 -0.14 0.01 -0.23 -0.04 0.88 0.48 2dlpA3 THR 19 H -0.12 0.21 0.12 -0.55 8.28 7.94 2dlpA3 THR 19 HA -0.15 0.18 0.92 -0.75 4.39 4.58 2dlpA3 THR 19 HB -0.02 -0.09 0.03 -0.04 4.32 4.20 2dlpA3 THR 19 HG23 -0.14 0.02 -0.23 -0.04 1.22 0.84 2dlpA3 ASP 20 H -0.04 0.17 0.09 -0.55 8.40 8.07 2dlpA3 ASP 20 HA -0.01 0.25 0.80 -0.75 4.63 4.91 2dlpA3 ASP 20 HB2 -0.03 0.03 -0.02 -0.04 2.71 2.65 2dlpA3 ASP 20 HB3 -0.02 -0.01 0.07 -0.04 2.70 2.70 2dlpA3 ASN 21 H 0.01 0.13 -0.32 -0.55 8.53 7.80 2dlpA3 ASN 21 HA 0.01 0.19 0.93 -0.75 4.76 5.13 2dlpA3 ASN 21 HB2 0.01 0.02 -0.10 -0.04 2.88 2.77 2dlpA3 ASN 21 HB3 0.03 -0.05 0.07 -0.04 2.79 2.80 2dlpA3 ASN 21 HD21 0.01 0.01 -0.01 -0.04 7.03 7.00 2dlpA3 ASN 21 HD22 0.00 0.03 0.01 -0.04 7.74 7.74 2dlpA3 CYS 22 H 0.02 0.18 0.09 -0.55 8.50 8.24 2dlpA3 CYS 22 HA 0.04 0.13 0.34 -0.75 4.58 4.33 2dlpA3 CYS 22 HB2 0.02 -0.01 0.15 -0.04 2.97 3.09 2dlpA3 CYS 22 HB3 0.02 -0.05 0.09 -0.04 2.97 2.99 2dlpA3 SER 23 H 0.02 -0.04 -0.22 -0.55 8.46 7.68 2dlpA3 SER 23 HA 0.03 0.03 0.36 -0.75 4.49 4.16 2dlpA3 SER 23 HB2 -0.03 0.02 -0.04 -0.04 3.95 3.86 2dlpA3 SER 23 HB3 -0.01 -0.01 0.09 -0.04 3.93 3.96 2dlpA3 LEU 24 H 0.07 0.15 -0.38 -0.55 8.37 7.66 2dlpA3 LEU 24 HA 0.18 -0.06 0.80 -0.75 4.35 4.51 2dlpA3 LEU 24 HB2 0.12 -0.01 0.05 -0.04 1.64 1.76 2dlpA3 LEU 24 HB3 0.27 0.04 0.21 -0.04 1.64 2.11 2dlpA3 LEU 24 HG 0.10 -0.11 -0.05 -0.04 1.64 1.54 2dlpA3 LEU 24 HD13 0.14 -0.03 0.01 -0.04 0.93 1.01 2dlpA3 LEU 24 HD23 0.42 0.09 0.05 -0.04 0.89 1.41 2dlpA3 LEU 25 H 0.29 0.36 0.16 -0.55 8.37 8.63 2dlpA3 LEU 25 HA 0.14 0.24 0.83 -0.75 4.35 4.80 2dlpA3 LEU 25 HB2 0.20 -0.02 -0.24 -0.04 1.64 1.53 2dlpA3 LEU 25 HB3 0.37 -0.00 -0.32 -0.04 1.64 1.64 2dlpA3 LEU 25 HG 0.34 0.00 -0.63 -0.04 1.64 1.31 2dlpA3 LEU 25 HD13 0.11 -0.02 -0.13 -0.04 0.93 0.85 2dlpA3 LEU 25 HD23 0.09 0.01 -0.28 -0.04 0.89 0.67 2dlpA3 SER 26 H 0.09 0.21 0.08 -0.55 8.46 8.30 2dlpA3 SER 26 HA -0.10 0.32 1.05 -0.75 4.49 5.01 2dlpA3 SER 26 HB2 -0.01 -0.06 0.08 -0.04 3.95 3.92 2dlpA3 SER 26 HB3 0.04 0.03 0.15 -0.04 3.93 4.11 2dlpA3 PHE 27 H -0.38 0.67 0.30 -0.55 8.34 8.37 2dlpA3 PHE 27 HA 0.09 0.11 0.68 -0.75 4.62 4.74 2dlpA3 PHE 27 HB2 -0.01 0.03 0.02 -0.04 3.15 3.15 2dlpA3 PHE 27 HB3 -0.03 0.08 -0.25 -0.04 3.06 2.82 2dlpA3 PHE 27 HD2 -0.06 0.04 -0.47 -0.04 7.28 6.75 2dlpA3 PHE 27 HE2 -0.12 0.02 -0.06 -0.04 7.38 7.18 2dlpA3 PHE 27 HZ -0.13 -0.02 -0.06 -0.04 7.32 7.07 2dlpA3 HIS 28 H 0.36 0.14 0.12 -0.55 8.41 8.49 2dlpA3 HIS 28 HA 0.11 0.05 0.80 -0.75 4.63 4.83 2dlpA3 HIS 28 HB2 0.07 0.01 0.07 -0.04 3.26 3.37 2dlpA3 HIS 28 HB3 0.06 0.06 0.05 -0.04 3.20 3.32 2dlpA3 HIS 28 HD2 0.03 -0.02 -0.26 -0.04 6.97 6.68 2dlpA3 HIS 28 HE1 0.00 0.00 -0.03 -0.04 7.75 7.68 2dlpA3 ARG 29 H 0.13 0.02 -0.05 -0.55 8.46 8.01 2dlpA3 ARG 29 HA 0.13 0.15 0.03 -0.75 4.34 3.89 2dlpA3 ARG 29 HB2 0.06 0.16 -0.15 -0.04 1.90 1.94 2dlpA3 ARG 29 HB3 0.07 -0.14 -0.18 -0.04 1.80 1.51 2dlpA3 ARG 29 HG2 0.11 -0.11 0.03 -0.04 1.67 1.66 2dlpA3 ARG 29 HG3 0.06 0.04 -0.17 -0.04 1.67 1.56 2dlpA3 ARG 29 HD2 0.05 0.01 -0.02 -0.04 3.22 3.21 2dlpA3 ARG 29 HD3 0.04 0.08 -0.01 -0.04 3.22 3.30 2dlpA3 GLY 30 H 0.03 0.77 0.20 -0.55 8.43 8.88 2dlpA3 GLY 30 HA2 0.00 0.01 0.36 -0.51 4.01 3.87 2dlpA3 GLY 30 HA3 0.02 0.10 0.54 -0.51 4.01 4.17 2dlpA3 ASP 31 H 0.06 0.43 -0.89 -0.55 8.40 7.45 2dlpA3 ASP 31 HA -0.00 -0.02 0.37 -0.75 4.63 4.22 2dlpA3 ASP 31 HB2 0.10 -0.02 0.07 -0.04 2.71 2.82 2dlpA3 ASP 31 HB3 0.04 0.02 0.13 -0.04 2.70 2.85 2dlpA3 LEU 32 H -0.03 0.13 0.30 -0.55 8.37 8.22 2dlpA3 LEU 32 HA -0.09 -0.00 0.46 -0.75 4.35 3.97 2dlpA3 LEU 32 HB2 0.00 0.04 0.12 -0.04 1.64 1.77 2dlpA3 LEU 32 HB3 0.02 -0.07 0.17 -0.04 1.64 1.72 2dlpA3 LEU 32 HG 0.12 0.05 -0.42 -0.04 1.64 1.34 2dlpA3 LEU 32 HD13 0.12 0.02 -0.25 -0.04 0.93 0.77 2dlpA3 LEU 32 HD23 0.16 -0.01 -0.05 -0.04 0.89 0.95 2dlpA3 ILE 33 H -0.22 0.42 0.33 -0.55 8.25 8.24 2dlpA3 ILE 33 HA -0.24 0.08 0.66 -0.75 4.18 3.92 2dlpA3 ILE 33 HB -0.48 0.00 -0.00 -0.04 1.89 1.37 2dlpA3 ILE 33 HG12 -0.83 -0.03 -0.18 -0.04 1.49 0.40 2dlpA3 ILE 33 HG13 -0.68 0.21 -0.08 -0.04 1.21 0.61 2dlpA3 ILE 33 HG23 -0.59 0.01 -0.36 -0.04 0.93 -0.05 2dlpA3 ILE 33 HD13 -1.59 -0.02 -0.20 -0.04 0.88 -0.98 2dlpA3 LYS 34 H -0.14 0.38 0.21 -0.55 8.42 8.32 2dlpA3 LYS 34 HA -0.48 0.05 0.56 -0.75 4.32 3.69 2dlpA3 LYS 34 HB2 -0.05 0.03 0.17 -0.04 1.87 1.98 2dlpA3 LYS 34 HB3 -0.11 -0.04 0.18 -0.04 1.79 1.78 2dlpA3 LYS 34 HG2 -0.26 0.10 -0.05 -0.04 1.46 1.21 2dlpA3 LYS 34 HG3 -0.06 -0.01 0.05 -0.04 1.46 1.40 2dlpA3 LYS 34 HD2 0.02 -0.03 0.02 -0.04 1.69 1.66 2dlpA3 LYS 34 HD3 -0.04 -0.04 -0.07 -0.04 1.68 1.49 2dlpA3 LYS 34 HE2 0.03 -0.03 -0.01 -0.04 2.99 2.93 2dlpA3 LYS 34 HE3 0.01 0.08 -0.01 -0.04 2.99 3.02 2dlpA3 LEU 35 H -0.50 0.21 0.26 -0.55 8.37 7.79 2dlpA3 LEU 35 HA -0.06 0.11 0.73 -0.75 4.35 4.37 2dlpA3 LEU 35 HB2 -0.17 0.09 0.26 -0.04 1.64 1.77 2dlpA3 LEU 35 HB3 -0.03 0.02 0.03 -0.04 1.64 1.62 2dlpA3 LEU 35 HG -0.15 0.00 0.01 -0.04 1.64 1.46 2dlpA3 LEU 35 HD13 -0.01 -0.01 -0.14 -0.04 0.93 0.72 2dlpA3 LEU 35 HD23 0.10 -0.00 -0.16 -0.04 0.89 0.78 2dlpA3 LEU 36 H -0.06 0.32 0.35 -0.55 8.37 8.43 2dlpA3 LEU 36 HA -0.00 0.15 0.72 -0.75 4.35 4.46 2dlpA3 LEU 36 HB2 -0.12 0.01 -0.05 -0.04 1.64 1.44 2dlpA3 LEU 36 HB3 0.11 0.06 -0.05 -0.04 1.64 1.71 2dlpA3 LEU 36 HG -0.16 -0.04 -0.10 -0.04 1.64 1.30 2dlpA3 LEU 36 HD13 -0.22 -0.00 -0.20 -0.04 0.93 0.47 2dlpA3 LEU 36 HD23 -0.02 0.01 -0.06 -0.04 0.89 0.78 2dlpA3 PRO 37 HA 0.06 0.05 0.46 -0.51 4.44 4.50 2dlpA3 PRO 37 HB2 0.05 0.01 0.02 -0.04 2.28 2.32 2dlpA3 PRO 37 HB3 0.04 0.03 0.11 -0.04 2.02 2.15 2dlpA3 PRO 37 HG2 0.07 0.01 0.15 -0.04 2.03 2.21 2dlpA3 PRO 37 HG3 0.04 0.03 0.10 -0.04 2.03 2.17 2dlpA3 PRO 37 HD2 0.06 0.06 0.20 -0.04 3.68 3.96 2dlpA3 PRO 37 HD3 0.03 0.19 0.23 -0.04 3.65 4.05 2dlpA3 VAL 38 H 0.07 0.22 0.24 -0.55 8.24 8.23 2dlpA3 VAL 38 HA 0.01 0.16 0.89 -0.75 4.13 4.44 2dlpA3 VAL 38 HB 0.06 0.06 -0.12 -0.04 2.12 2.08 2dlpA3 VAL 38 HG13 0.10 0.01 -0.04 -0.04 0.97 1.00 2dlpA3 VAL 38 HG23 -0.12 -0.06 -0.15 -0.04 0.95 0.57 2dlpA3 ALA 39 H -0.04 0.12 0.13 -0.55 8.40 8.06 2dlpA3 ALA 39 HA -0.01 0.16 0.66 -0.75 4.34 4.40 2dlpA3 ALA 39 HB3 -0.02 0.01 0.07 -0.04 1.41 1.43 2dlpA3 THR 40 H -0.06 0.08 0.09 -0.55 8.28 7.84 2dlpA3 THR 40 HA -0.02 0.19 0.88 -0.75 4.39 4.68 2dlpA3 THR 40 HB -0.03 0.04 -0.08 -0.04 4.32 4.21 2dlpA3 THR 40 HG23 -0.07 -0.01 0.04 -0.04 1.22 1.14 2dlpA3 LEU 41 H -0.01 0.21 0.10 -0.55 8.37 8.12 2dlpA3 LEU 41 HA -0.05 0.18 0.86 -0.75 4.35 4.59 2dlpA3 LEU 41 HB2 0.02 0.03 -0.02 -0.04 1.64 1.62 2dlpA3 LEU 41 HB3 0.04 0.03 0.04 -0.04 1.64 1.71 2dlpA3 LEU 41 HG 0.00 -0.06 -0.44 -0.04 1.64 1.10 2dlpA3 LEU 41 HD13 0.05 0.04 -0.02 -0.04 0.93 0.96 2dlpA3 LEU 41 HD23 0.07 -0.05 -0.00 -0.04 0.89 0.86 2dlpA3 GLU 42 H 0.02 0.09 0.05 -0.55 8.60 8.21 2dlpA3 GLU 42 HA 0.01 0.20 0.67 -0.75 4.29 4.42 2dlpA3 GLU 42 HB2 -0.11 -0.07 0.02 -0.04 2.09 1.89 2dlpA3 GLU 42 HB3 0.11 0.09 -0.06 -0.04 1.99 2.09 2dlpA3 GLU 42 HG2 -0.40 0.01 -0.03 -0.04 2.34 1.88 2dlpA3 GLU 42 HG3 -0.11 0.05 -0.02 -0.04 2.34 2.22 2dlpA3 PRO 43 HA 0.07 0.07 0.47 -0.51 4.44 4.55 2dlpA3 PRO 43 HB2 0.07 0.04 0.05 -0.04 2.28 2.41 2dlpA3 PRO 43 HB3 0.05 0.05 0.12 -0.04 2.02 2.20 2dlpA3 PRO 43 HG2 0.16 0.02 0.15 -0.04 2.03 2.33 2dlpA3 PRO 43 HG3 0.07 0.06 0.10 -0.04 2.03 2.22 2dlpA3 PRO 43 HD2 0.11 0.07 0.20 -0.04 3.68 4.02 2dlpA3 PRO 43 HD3 0.05 0.19 0.21 -0.04 3.65 4.06 2dlpA3 GLY 44 H 0.03 0.24 0.25 -0.55 8.43 8.40 2dlpA3 GLY 44 HA2 -0.08 0.03 0.36 -0.51 4.01 3.81 2dlpA3 GLY 44 HA3 -0.12 0.13 0.61 -0.51 4.01 4.11 2dlpA3 TRP 45 H 0.21 0.26 -0.54 -0.55 7.97 7.35 2dlpA3 TRP 45 HA -0.14 0.13 0.76 -0.75 4.62 4.61 2dlpA3 TRP 45 HB2 -0.06 -0.06 -0.12 -0.04 3.23 2.95 2dlpA3 TRP 45 HB3 -0.08 -0.03 -0.04 -0.04 3.23 3.04 2dlpA3 TRP 45 HD1 -0.03 0.08 -0.38 -0.04 7.22 6.84 2dlpA3 TRP 45 HE1 -0.00 0.02 -0.08 -0.04 10.20 10.09 2dlpA3 TRP 45 HE3 -0.01 -0.04 -0.37 -0.04 7.59 7.13 2dlpA3 TRP 45 HZ2 0.03 -0.00 -0.06 -0.04 7.44 7.36 2dlpA3 TRP 45 HZ3 0.11 0.12 -0.17 -0.04 7.13 7.15 2dlpA3 TRP 45 HH2 0.08 -0.01 -0.05 -0.04 7.19 7.17 2dlpA3 GLN 46 H -0.09 0.38 0.26 -0.55 8.47 8.47 2dlpA3 GLN 46 HA -0.16 0.10 0.79 -0.75 4.36 4.34 2dlpA3 GLN 46 HB2 -2.01 0.10 -0.12 -0.04 2.15 0.09 2dlpA3 GLN 46 HB3 -0.91 0.01 -0.16 -0.04 2.02 0.92 2dlpA3 GLN 46 HG2 -0.16 0.06 -0.03 -0.04 2.40 2.23 2dlpA3 GLN 46 HG3 -0.28 -0.07 -0.49 -0.04 2.39 1.51 2dlpA3 GLN 46 HE21 -0.00 0.01 -0.08 -0.04 6.97 6.86 2dlpA3 GLN 46 HE22 0.07 -0.02 -0.14 -0.04 7.69 7.56 2dlpA3 PHE 47 H 0.09 0.19 0.13 -0.55 8.34 8.19 2dlpA3 PHE 47 HA 0.11 0.29 1.07 -0.75 4.62 5.33 2dlpA3 PHE 47 HB2 0.01 -0.06 0.01 -0.04 3.15 3.07 2dlpA3 PHE 47 HB3 0.02 0.00 0.15 -0.04 3.06 3.18 2dlpA3 PHE 47 HD2 0.04 0.04 -0.14 -0.04 7.28 7.18 2dlpA3 PHE 47 HE2 0.03 0.01 -0.15 -0.04 7.38 7.23 2dlpA3 PHE 47 HZ 0.03 -0.02 -0.09 -0.04 7.32 7.19 2dlpA3 GLY 48 H -0.05 0.46 0.30 -0.55 8.43 8.60 2dlpA3 GLY 48 HA2 -0.28 -0.03 0.73 -0.51 4.01 3.91 2dlpA3 GLY 48 HA3 0.02 0.12 0.28 -0.51 4.01 3.92 2dlpA3 SER 49 H -0.15 0.58 0.24 -0.55 8.46 8.58 2dlpA3 SER 49 HA -0.09 0.27 1.10 -0.75 4.49 5.02 2dlpA3 SER 49 HB2 -0.09 -0.04 0.11 -0.04 3.95 3.88 2dlpA3 SER 49 HB3 -0.05 -0.10 0.01 -0.04 3.93 3.75 2dlpA3 ALA 50 H -0.02 0.32 -0.02 -0.55 8.40 8.14 2dlpA3 ALA 50 HA -0.04 0.14 0.93 -0.75 4.34 4.61 2dlpA3 ALA 50 HB3 -0.06 0.01 -0.08 -0.04 1.41 1.23 2dlpA3 GLY 51 H -0.00 0.13 0.07 -0.55 8.43 8.08 2dlpA3 GLY 51 HA2 0.01 0.01 0.36 -0.51 4.01 3.88 2dlpA3 GLY 51 HA3 0.03 0.25 0.82 -0.51 4.01 4.60 2dlpA3 GLY 52 H 0.01 0.07 0.11 -0.55 8.43 8.07 2dlpA3 GLY 52 HA2 0.01 0.01 0.30 -0.51 4.01 3.82 2dlpA3 GLY 52 HA3 0.01 0.04 0.34 -0.51 4.01 3.89 2dlpA3 ARG 53 H 0.01 -0.06 -0.81 -0.55 8.46 7.04 2dlpA3 ARG 53 HA 0.03 0.14 0.76 -0.75 4.34 4.52 2dlpA3 ARG 53 HB2 0.04 0.11 -0.10 -0.04 1.90 1.91 2dlpA3 ARG 53 HB3 0.05 -0.02 0.03 -0.04 1.80 1.82 2dlpA3 ARG 53 HG2 0.03 -0.03 0.10 -0.04 1.67 1.73 2dlpA3 ARG 53 HG3 0.03 0.18 -0.22 -0.04 1.67 1.62 2dlpA3 ARG 53 HD2 0.04 -0.03 0.04 -0.04 3.22 3.23 2dlpA3 ARG 53 HD3 0.03 -0.07 0.02 -0.04 3.22 3.17 2dlpA3 SER 54 H 0.05 0.26 0.16 -0.55 8.46 8.38 2dlpA3 SER 54 HA -0.04 0.22 1.00 -0.75 4.49 4.92 2dlpA3 SER 54 HB2 0.01 0.04 0.00 -0.04 3.95 3.96 2dlpA3 SER 54 HB3 0.01 -0.04 -0.17 -0.04 3.93 3.68 2dlpA3 GLY 55 H 0.02 0.43 0.28 -0.55 8.43 8.61 2dlpA3 GLY 55 HA2 0.20 0.21 0.43 -0.51 4.01 4.35 2dlpA3 GLY 55 HA3 0.18 0.14 -0.21 -0.51 4.01 3.61 2dlpA3 LEU 56 H 0.23 0.26 0.30 -0.55 8.37 8.61 2dlpA3 LEU 56 HA 0.34 0.31 1.09 -0.75 4.35 5.33 2dlpA3 LEU 56 HB2 0.05 0.02 0.13 -0.04 1.64 1.79 2dlpA3 LEU 56 HB3 0.25 -0.06 -0.04 -0.04 1.64 1.75 2dlpA3 LEU 56 HG -0.15 -0.04 -0.05 -0.04 1.64 1.36 2dlpA3 LEU 56 HD13 0.20 -0.02 -0.15 -0.04 0.93 0.92 2dlpA3 LEU 56 HD23 0.20 0.05 -0.26 -0.04 0.89 0.83 2dlpA3 PHE 57 H 0.10 0.74 0.40 -0.55 8.34 9.03 2dlpA3 PHE 57 HA 0.23 0.17 0.91 -0.75 4.62 5.17 2dlpA3 PHE 57 HB2 0.18 0.03 0.03 -0.04 3.15 3.35 2dlpA3 PHE 57 HB3 0.34 0.01 -0.18 -0.04 3.06 3.19 2dlpA3 PHE 57 HD2 0.09 0.09 -0.22 -0.04 7.28 7.20 2dlpA3 PHE 57 HE2 -0.05 -0.03 -0.37 -0.04 7.38 6.89 2dlpA3 PHE 57 HZ -0.06 0.02 -0.30 -0.04 7.32 6.94 2dlpA3 PRO 58 HA -0.61 0.21 0.58 -0.51 4.44 4.11 2dlpA3 PRO 58 HB2 -0.33 -0.13 0.05 -0.04 2.28 1.83 2dlpA3 PRO 58 HB3 -0.65 0.09 0.11 -0.04 2.02 1.53 2dlpA3 PRO 58 HG2 -0.41 -0.06 0.14 -0.04 2.03 1.65 2dlpA3 PRO 58 HG3 -0.59 0.08 0.09 -0.04 2.03 1.57 2dlpA3 PRO 58 HD2 -0.37 0.14 0.24 -0.04 3.68 3.65 2dlpA3 PRO 58 HD3 -0.32 0.17 0.19 -0.04 3.65 3.65 2dlpA3 ALA 59 H -0.27 0.77 0.25 -0.55 8.40 8.60 2dlpA3 ALA 59 HA -0.02 0.13 0.53 -0.75 4.34 4.22 2dlpA3 ALA 59 HB3 -0.10 0.03 -0.00 -0.04 1.41 1.30 2dlpA3 ASP 60 H -0.12 0.01 -0.74 -0.55 8.40 7.01 2dlpA3 ASP 60 HA -0.05 0.28 0.94 -0.75 4.63 5.05 2dlpA3 ASP 60 HB2 -0.13 -0.05 0.00 -0.04 2.71 2.49 2dlpA3 ASP 60 HB3 -0.07 0.02 0.00 -0.04 2.70 2.61 2dlpA3 ILE 61 H -0.05 0.09 -0.02 -0.55 8.25 7.71 2dlpA3 ILE 61 HA 0.00 0.22 0.75 -0.75 4.18 4.40 2dlpA3 ILE 61 HB 0.03 -0.05 0.16 -0.04 1.89 1.98 2dlpA3 ILE 61 HG12 -0.04 0.13 0.03 -0.04 1.49 1.57 2dlpA3 ILE 61 HG13 0.16 -0.04 -0.10 -0.04 1.21 1.19 2dlpA3 ILE 61 HG23 -0.08 0.00 -0.08 -0.04 0.93 0.73 2dlpA3 ILE 61 HD13 -0.38 -0.00 0.01 -0.04 0.88 0.47 2dlpA3 VAL 62 H 0.02 0.17 -0.52 -0.55 8.24 7.36 2dlpA3 VAL 62 HA -0.01 0.07 0.94 -0.75 4.13 4.38 2dlpA3 VAL 62 HB -0.02 0.10 -0.12 -0.04 2.12 2.05 2dlpA3 VAL 62 HG13 -0.05 -0.04 -0.31 -0.04 0.97 0.53 2dlpA3 VAL 62 HG23 0.16 -0.02 -0.18 -0.04 0.95 0.87 2dlpA3 GLN 63 H -0.02 0.50 0.21 -0.55 8.47 8.62 2dlpA3 GLN 63 HA 0.00 0.24 0.93 -0.75 4.36 4.78 2dlpA3 GLN 63 HB2 0.00 0.06 0.07 -0.04 2.15 2.25 2dlpA3 GLN 63 HB3 0.00 -0.04 -0.13 -0.04 2.02 1.81 2dlpA3 GLN 63 HG2 -0.01 -0.05 -0.07 -0.04 2.40 2.23 2dlpA3 GLN 63 HG3 -0.00 0.03 -0.28 -0.04 2.39 2.09 2dlpA3 GLN 63 HE21 -0.00 -0.05 -0.10 -0.04 6.97 6.78 2dlpA3 GLN 63 HE22 -0.00 -0.02 -0.05 -0.04 7.69 7.59 2dlpA3 PRO 64 HA 0.02 0.09 0.56 -0.51 4.44 4.60 2dlpA3 PRO 64 HB2 0.02 0.05 0.01 -0.04 2.28 2.32 2dlpA3 PRO 64 HB3 0.02 0.01 0.10 -0.04 2.02 2.11 2dlpA3 PRO 64 HG2 0.01 0.02 0.11 -0.04 2.03 2.12 2dlpA3 PRO 64 HG3 0.01 0.04 0.09 -0.04 2.03 2.12 2dlpA3 PRO 64 HD2 0.00 0.08 0.24 -0.04 3.68 3.96 2dlpA3 PRO 64 HD3 0.01 0.18 0.19 -0.04 3.65 3.98 2dlpA3 ALA 65 H 0.05 0.75 0.47 -0.55 8.40 9.12 2dlpA3 ALA 65 HA 0.01 0.10 0.67 -0.75 4.34 4.38 2dlpA3 ALA 65 HB3 0.01 -0.00 -0.12 -0.04 1.41 1.26 2dlpA3 ALA 66 H -0.01 0.11 0.13 -0.55 8.40 8.08 2dlpA3 ALA 66 HA -0.01 0.08 0.67 -0.75 4.34 4.33 2dlpA3 ALA 66 HB3 -0.03 0.02 0.07 -0.04 1.41 1.42 2dlpA3 ALA 67 H -0.07 0.06 0.18 -0.55 8.40 8.02 2dlpA3 ALA 67 HA -0.63 0.15 0.46 -0.75 4.34 3.57 2dlpA3 ALA 67 HB3 -0.51 0.01 -0.03 -0.04 1.41 0.84 2dlpA3 PRO 68 HA -0.12 0.07 0.39 -0.51 4.44 4.27 2dlpA3 PRO 68 HB2 -0.08 0.00 0.06 -0.04 2.28 2.22 2dlpA3 PRO 68 HB3 -0.10 0.04 0.08 -0.04 2.02 2.00 2dlpA3 PRO 68 HG2 -0.22 0.01 0.13 -0.04 2.03 1.91 2dlpA3 PRO 68 HG3 -0.12 0.04 0.08 -0.04 2.03 1.98 2dlpA3 PRO 68 HD2 -1.41 0.06 0.14 -0.04 3.68 2.43 2dlpA3 PRO 68 HD3 -0.46 0.19 0.16 -0.04 3.65 3.50 2dlpA3 ASP 69 H -0.08 0.28 0.22 -0.55 8.40 8.27 2dlpA3 ASP 69 HA 0.05 0.14 0.88 -0.75 4.63 4.95 2dlpA3 ASP 69 HB2 -0.03 -0.02 -0.19 -0.04 2.71 2.43 2dlpA3 ASP 69 HB3 -0.05 0.02 -0.02 -0.04 2.70 2.60 2dlpA3 PHE 70 H 0.32 0.12 0.07 -0.55 8.34 8.29 2dlpA3 PHE 70 HA -0.01 -0.01 0.30 -0.75 4.62 4.14 2dlpA3 PHE 70 HB2 -0.01 0.04 -0.01 -0.04 3.15 3.13 2dlpA3 PHE 70 HB3 -0.00 0.00 0.11 -0.04 3.06 3.13 2dlpA3 PHE 70 HD2 0.02 -0.01 -0.11 -0.04 7.28 7.14 2dlpA3 PHE 70 HE2 0.16 0.01 -0.06 -0.04 7.38 7.45 2dlpA3 PHE 70 HZ 0.10 0.04 -0.03 -0.04 7.32 7.39 2dlpA3 SER 71 H -0.02 0.09 0.11 -0.55 8.46 8.09 2dlpA3 SER 71 HA -0.26 0.11 0.80 -0.75 4.49 4.39 2dlpA3 SER 71 HB2 -0.08 0.05 0.08 -0.04 3.95 3.96 2dlpA3 SER 71 HB3 -0.05 -0.05 0.13 -0.04 3.93 3.92 2dlpA3 PHE 72 H -0.22 0.22 0.10 -0.55 8.34 7.89 2dlpA3 PHE 72 HA 0.02 0.05 0.34 -0.75 4.62 4.28 2dlpA3 PHE 72 HB2 -0.13 0.05 0.11 -0.04 3.15 3.14 2dlpA3 PHE 72 HB3 -0.08 -0.06 0.13 -0.04 3.06 3.01 2dlpA3 PHE 72 HD2 0.14 0.01 -0.17 -0.04 7.28 7.21 2dlpA3 PHE 72 HE2 0.06 -0.01 -0.02 -0.04 7.38 7.36 2dlpA3 PHE 72 HZ 0.04 -0.01 -0.01 -0.04 7.32 7.30 2dlpA3 SER 73 H 0.13 0.06 -0.02 -0.55 8.46 8.09 2dlpA3 SER 73 HA 0.13 0.10 0.64 -0.75 4.49 4.60 2dlpA3 SER 73 HB2 0.05 0.03 -0.00 -0.04 3.95 3.99 2dlpA3 SER 73 HB3 0.10 -0.01 0.07 -0.04 3.93 4.05 2dlpA3 LYS 74 H 0.02 0.25 0.21 -0.55 8.42 8.35 2dlpA3 LYS 74 HA -0.01 0.14 0.86 -0.75 4.32 4.56 2dlpA3 LYS 74 HB2 -0.02 0.12 -0.18 -0.04 1.87 1.75 2dlpA3 LYS 74 HB3 -0.02 0.01 0.05 -0.04 1.79 1.79 2dlpA3 LYS 74 HG2 -0.02 -0.01 -0.06 -0.04 1.46 1.33 2dlpA3 LYS 74 HG3 -0.01 -0.03 -0.26 -0.04 1.46 1.11 2dlpA3 LYS 74 HD2 -0.01 -0.06 0.06 -0.04 1.69 1.64 2dlpA3 LYS 74 HD3 -0.02 0.04 0.00 -0.04 1.68 1.66 2dlpA3 LYS 74 HE2 -0.01 -0.00 -0.04 -0.04 2.99 2.89 2dlpA3 LYS 74 HE3 -0.01 -0.04 -0.09 -0.04 2.99 2.81 2dlpA3 GLU 75 H -0.01 0.24 0.09 -0.55 8.60 8.37 2dlpA3 GLU 75 HA -0.00 0.05 0.49 -0.75 4.29 4.07 2dlpA3 GLU 75 HB2 0.00 0.19 -0.09 -0.04 2.09 2.16 2dlpA3 GLU 75 HB3 0.00 -0.03 -0.10 -0.04 1.99 1.82 2dlpA3 GLU 75 HG2 -0.00 -0.04 -0.24 -0.04 2.34 2.02 2dlpA3 GLU 75 HG3 -0.00 -0.00 0.04 -0.04 2.34 2.34 2dlpA3 GLN 76 H -0.00 0.25 0.15 -0.55 8.47 8.32 2dlpA3 GLN 76 HA -0.00 0.15 0.78 -0.75 4.36 4.53 2dlpA3 GLN 76 HB2 -0.01 0.03 -0.16 -0.04 2.15 1.97 2dlpA3 GLN 76 HB3 -0.01 -0.02 -0.03 -0.04 2.02 1.92 2dlpA3 GLN 76 HG2 -0.01 -0.01 -0.03 -0.04 2.40 2.31 2dlpA3 GLN 76 HG3 -0.00 0.18 -0.14 -0.04 2.39 2.38 2dlpA3 GLN 76 HE21 -0.01 -0.02 0.02 -0.04 6.97 6.93 2dlpA3 GLN 76 HE22 -0.01 -0.00 0.05 -0.04 7.69 7.69 2dlpA3 ARG 77 H -0.00 0.15 0.13 -0.55 8.46 8.19 2dlpA3 ARG 77 HA -0.00 0.09 0.71 -0.75 4.34 4.39 2dlpA3 ARG 77 HB2 -0.00 -0.02 0.09 -0.04 1.90 1.92 2dlpA3 ARG 77 HB3 -0.00 0.02 0.02 -0.04 1.80 1.80 2dlpA3 ARG 77 HG2 -0.00 -0.00 -0.01 -0.04 1.67 1.62 2dlpA3 ARG 77 HG3 -0.00 0.09 0.03 -0.04 1.67 1.75 2dlpA3 ARG 77 HD2 -0.00 -0.01 -0.01 -0.04 3.22 3.16 2dlpA3 ARG 77 HD3 -0.00 -0.01 -0.01 -0.04 3.22 3.17 2dlpA3 SER 78 H -0.00 0.12 0.19 -0.55 8.46 8.22 2dlpA3 SER 78 HA -0.00 0.09 0.56 -0.75 4.49 4.38 2dlpA3 SER 78 HB2 -0.00 -0.01 0.11 -0.04 3.95 4.01 2dlpA3 SER 78 HB3 -0.00 0.02 0.02 -0.04 3.93 3.92 2dlpA3 GLY 79 H -0.00 0.22 0.20 -0.55 8.43 8.30 2dlpA3 GLY 79 HA2 -0.00 0.13 0.81 -0.51 4.01 4.44 2dlpA3 GLY 79 HA3 -0.00 0.04 0.27 -0.51 4.01 3.81 2dlpA3 SER 80 H -0.00 0.30 0.21 -0.55 8.46 8.42 2dlpA3 SER 80 HA -0.00 0.11 0.49 -0.75 4.49 4.33 2dlpA3 SER 80 HB2 -0.00 -0.04 -0.15 -0.04 3.95 3.71 2dlpA3 SER 80 HB3 -0.00 -0.03 0.11 -0.04 3.93 3.96 2dlpA3 GLY 81 H -0.00 0.24 0.18 -0.55 8.43 8.31 2dlpA3 GLY 81 HA2 -0.00 0.08 0.55 -0.51 4.01 4.13 2dlpA3 GLY 81 HA3 -0.00 0.06 0.34 -0.51 4.01 3.89 2dlpA3 PRO 82 HA -0.00 0.07 0.44 -0.51 4.44 4.44 2dlpA3 PRO 82 HB2 -0.00 0.06 0.09 -0.04 2.28 2.40 2dlpA3 PRO 82 HB3 -0.00 0.02 0.13 -0.04 2.02 2.13 2dlpA3 PRO 82 HG2 -0.00 0.03 -0.02 -0.04 2.03 2.00 2dlpA3 PRO 82 HG3 -0.00 0.04 0.06 -0.04 2.03 2.09 2dlpA3 PRO 82 HD2 -0.00 0.12 0.22 -0.04 3.68 3.97 2dlpA3 PRO 82 HD3 -0.00 0.12 0.16 -0.04 3.65 3.89 2dlpA3 SER 83 H -0.00 0.20 0.22 -0.55 8.46 8.33 2dlpA3 SER 83 HA -0.00 0.16 0.75 -0.75 4.49 4.64 2dlpA3 SER 83 HB2 -0.00 -0.04 0.00 -0.04 3.95 3.87 2dlpA3 SER 83 HB3 -0.00 0.03 0.09 -0.04 3.93 4.01 2dlpA3 SER 84 H -0.00 0.22 0.18 -0.55 8.46 8.31 2dlpA3 SER 84 HA -0.00 0.21 0.84 -0.75 4.49 4.78 2dlpA3 SER 84 HB2 -0.00 0.01 -0.01 -0.04 3.95 3.91 2dlpA3 SER 84 HB3 -0.00 -0.05 0.10 -0.04 3.93 3.94 2dlpA3 GLY 85 H -0.00 0.18 0.06 -0.55 8.43 8.12 2dlpA3 GLY 85 HA2 -0.00 0.05 0.20 -0.51 4.01 3.75 2dlpA3 GLY 85 HA3 0.00 0.23 0.61 -0.51 4.01 4.34