============================================================================= 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 5.735 0.136 0.317 -99.200 -91.000 TYR 17 0.840 -10.574 8.562 6.932 -99.200 -91.000 PHE 27 1.000 -4.615 8.018 4.882 -99.200 -91.000 HIS 28 0.900 -1.523 15.295 6.097 -99.200 -91.000 TRP 45 1.040 -11.995 -1.552 10.133 -99.200 -91.000 TRP6 45 1.020 -11.615 0.765 10.373 -99.200 -91.000 PHE 47 1.000 -1.021 -2.128 12.340 -99.200 -91.000 PHE 57 1.000 -4.384 2.303 5.735 -99.200 -91.000 PHE 70 1.000 15.880 -1.953 -10.556 -99.200 -91.000 PHE 72 1.000 19.676 3.084 -7.838 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dlpA19 GLY 1 HA2 -0.00 -0.02 0.12 -0.51 4.01 3.59 2dlpA19 GLY 1 HA3 -0.00 -0.06 0.21 -0.51 4.01 3.64 2dlpA19 SER 2 H -0.01 0.19 0.09 -0.55 8.46 8.18 2dlpA19 SER 2 HA -0.01 0.15 0.95 -0.75 4.49 4.82 2dlpA19 SER 2 HB2 -0.03 0.00 0.08 -0.04 3.95 3.96 2dlpA19 SER 2 HB3 -0.02 0.00 -0.01 -0.04 3.93 3.85 2dlpA19 SER 3 H -0.01 0.14 0.12 -0.55 8.46 8.16 2dlpA19 SER 3 HA -0.01 -0.01 0.32 -0.75 4.49 4.04 2dlpA19 SER 3 HB2 -0.01 -0.01 0.17 -0.04 3.95 4.06 2dlpA19 SER 3 HB3 -0.01 -0.05 0.01 -0.04 3.93 3.83 2dlpA19 GLY 4 H -0.01 -0.01 -0.58 -0.55 8.43 7.29 2dlpA19 GLY 4 HA2 -0.00 -0.07 0.26 -0.51 4.01 3.69 2dlpA19 GLY 4 HA3 -0.00 0.24 0.81 -0.51 4.01 4.55 2dlpA19 SER 5 H 0.00 0.12 0.06 -0.55 8.46 8.10 2dlpA19 SER 5 HA 0.00 0.10 0.76 -0.75 4.49 4.60 2dlpA19 SER 5 HB2 0.01 -0.02 0.03 -0.04 3.95 3.92 2dlpA19 SER 5 HB3 0.00 0.07 0.04 -0.04 3.93 4.00 2dlpA19 SER 6 H 0.01 0.13 0.19 -0.55 8.46 8.23 2dlpA19 SER 6 HA 0.01 0.19 0.82 -0.75 4.49 4.76 2dlpA19 SER 6 HB2 0.01 -0.00 0.09 -0.04 3.95 4.02 2dlpA19 SER 6 HB3 0.00 0.03 -0.00 -0.04 3.93 3.92 2dlpA19 GLY 7 H 0.02 -0.10 0.03 -0.55 8.43 7.83 2dlpA19 GLY 7 HA2 0.02 -0.04 0.40 -0.51 4.01 3.88 2dlpA19 GLY 7 HA3 0.03 0.20 0.57 -0.51 4.01 4.30 2dlpA19 SER 8 H 0.03 0.15 0.19 -0.55 8.46 8.29 2dlpA19 SER 8 HA 0.12 0.23 0.85 -0.75 4.49 4.94 2dlpA19 SER 8 HB2 0.08 -0.11 0.15 -0.04 3.95 4.03 2dlpA19 SER 8 HB3 0.05 0.03 -0.07 -0.04 3.93 3.90 2dlpA19 GLY 9 H 0.18 0.06 0.09 -0.55 8.43 8.21 2dlpA19 GLY 9 HA2 0.05 -0.04 0.41 -0.51 4.01 3.91 2dlpA19 GLY 9 HA3 -0.02 0.26 0.96 -0.51 4.01 4.71 2dlpA19 TYR 10 H 0.13 0.19 0.21 -0.55 8.29 8.26 2dlpA19 TYR 10 HA -0.01 0.17 0.84 -0.75 4.56 4.81 2dlpA19 TYR 10 HB2 -0.01 -0.03 0.03 -0.04 3.06 3.00 2dlpA19 TYR 10 HB3 -0.02 0.05 -0.08 -0.04 2.98 2.88 2dlpA19 TYR 10 HD2 -0.02 -0.13 -0.19 -0.04 7.15 6.77 2dlpA19 TYR 10 HE2 -0.02 0.00 -0.04 -0.04 6.85 6.75 2dlpA19 VAL 11 H 0.01 0.37 0.22 -0.55 8.24 8.30 2dlpA19 VAL 11 HA 0.03 0.14 1.05 -0.75 4.13 4.59 2dlpA19 VAL 11 HB 0.01 0.10 -0.17 -0.04 2.12 2.02 2dlpA19 VAL 11 HG13 0.03 0.01 -0.31 -0.04 0.97 0.66 2dlpA19 VAL 11 HG23 0.02 -0.00 -0.10 -0.04 0.95 0.83 2dlpA19 ILE 12 H -0.02 0.71 0.26 -0.55 8.25 8.65 2dlpA19 ILE 12 HA -0.11 0.13 0.81 -0.75 4.18 4.26 2dlpA19 ILE 12 HB -0.02 -0.00 -0.10 -0.04 1.89 1.72 2dlpA19 ILE 12 HG12 -0.04 0.11 -0.16 -0.04 1.49 1.36 2dlpA19 ILE 12 HG13 -0.06 0.04 -0.33 -0.04 1.21 0.83 2dlpA19 ILE 12 HG23 -0.02 -0.01 -0.10 -0.04 0.93 0.76 2dlpA19 ILE 12 HD13 -0.02 0.05 0.01 -0.04 0.88 0.88 2dlpA19 ALA 13 H -0.18 0.27 -0.11 -0.55 8.40 7.83 2dlpA19 ALA 13 HA -0.16 0.09 0.57 -0.75 4.34 4.09 2dlpA19 ALA 13 HB3 -0.26 0.02 0.01 -0.04 1.41 1.15 2dlpA19 LEU 14 H 0.05 0.58 0.42 -0.55 8.37 8.87 2dlpA19 LEU 14 HA 0.03 0.11 0.69 -0.75 4.35 4.42 2dlpA19 LEU 14 HB2 0.04 0.16 0.05 -0.04 1.64 1.85 2dlpA19 LEU 14 HB3 0.03 -0.05 0.01 -0.04 1.64 1.59 2dlpA19 LEU 14 HG 0.01 -0.03 -0.14 -0.04 1.64 1.44 2dlpA19 LEU 14 HD13 0.01 -0.00 -0.45 -0.04 0.93 0.45 2dlpA19 LEU 14 HD23 0.01 -0.00 -0.11 -0.04 0.89 0.75 2dlpA19 ARG 15 H 0.15 0.21 0.14 -0.55 8.46 8.40 2dlpA19 ARG 15 HA 0.09 0.17 0.80 -0.75 4.34 4.65 2dlpA19 ARG 15 HB2 0.10 0.03 -0.03 -0.04 1.90 1.96 2dlpA19 ARG 15 HB3 0.07 0.08 -0.05 -0.04 1.80 1.85 2dlpA19 ARG 15 HG2 0.07 0.02 -0.03 -0.04 1.67 1.69 2dlpA19 ARG 15 HG3 0.14 -0.02 -0.00 -0.04 1.67 1.74 2dlpA19 ARG 15 HD2 0.08 -0.02 -0.07 -0.04 3.22 3.17 2dlpA19 ARG 15 HD3 0.12 0.03 -0.11 -0.04 3.22 3.22 2dlpA19 SER 16 H 0.09 0.17 0.12 -0.55 8.46 8.29 2dlpA19 SER 16 HA 0.13 0.03 0.54 -0.75 4.49 4.44 2dlpA19 SER 16 HB2 0.04 0.07 0.09 -0.04 3.95 4.11 2dlpA19 SER 16 HB3 0.10 -0.08 0.18 -0.04 3.93 4.09 2dlpA19 TYR 17 H -0.09 0.36 0.23 -0.55 8.29 8.24 2dlpA19 TYR 17 HA -0.18 0.12 0.84 -0.75 4.56 4.59 2dlpA19 TYR 17 HB2 -0.34 0.03 0.05 -0.04 3.06 2.77 2dlpA19 TYR 17 HB3 -1.09 -0.03 0.28 -0.04 2.98 2.11 2dlpA19 TYR 17 HD2 -0.16 0.07 -0.00 -0.04 7.15 7.02 2dlpA19 TYR 17 HE2 0.02 -0.01 -0.00 -0.04 6.85 6.82 2dlpA19 ILE 18 H -0.27 0.27 0.04 -0.55 8.25 7.73 2dlpA19 ILE 18 HA -0.26 0.10 0.91 -0.75 4.18 4.17 2dlpA19 ILE 18 HB -0.15 -0.01 0.09 -0.04 1.89 1.78 2dlpA19 ILE 18 HG12 -0.24 -0.03 -0.36 -0.04 1.49 0.81 2dlpA19 ILE 18 HG13 -0.14 -0.01 -0.11 -0.04 1.21 0.90 2dlpA19 ILE 18 HG23 -0.11 -0.00 -0.17 -0.04 0.93 0.61 2dlpA19 ILE 18 HD13 -0.49 -0.01 -0.25 -0.04 0.88 0.09 2dlpA19 THR 19 H -0.18 0.24 0.12 -0.55 8.28 7.91 2dlpA19 THR 19 HA -0.16 0.17 0.88 -0.75 4.39 4.53 2dlpA19 THR 19 HB -0.22 0.06 -0.09 -0.04 4.32 4.02 2dlpA19 THR 19 HG23 -0.07 0.02 -0.27 -0.04 1.22 0.86 2dlpA19 ASP 20 H -0.06 0.07 0.15 -0.55 8.40 8.01 2dlpA19 ASP 20 HA -0.03 0.22 0.75 -0.75 4.63 4.82 2dlpA19 ASP 20 HB2 -0.02 0.03 0.02 -0.04 2.71 2.70 2dlpA19 ASP 20 HB3 -0.03 0.02 0.02 -0.04 2.70 2.68 2dlpA19 ASN 21 H -0.02 -0.08 0.03 -0.55 8.53 7.91 2dlpA19 ASN 21 HA -0.00 0.04 0.33 -0.75 4.76 4.37 2dlpA19 ASN 21 HB2 0.02 0.03 -0.04 -0.04 2.88 2.84 2dlpA19 ASN 21 HB3 0.01 -0.15 0.02 -0.04 2.79 2.63 2dlpA19 ASN 21 HD21 0.02 0.00 -0.01 -0.04 7.03 7.00 2dlpA19 ASN 21 HD22 0.03 0.04 0.01 -0.04 7.74 7.78 2dlpA19 CYS 22 H -0.00 0.08 0.19 -0.55 8.50 8.22 2dlpA19 CYS 22 HA 0.01 0.31 0.84 -0.75 4.58 4.99 2dlpA19 CYS 22 HB2 0.00 0.04 0.09 -0.04 2.97 3.06 2dlpA19 CYS 22 HB3 -0.00 -0.04 0.08 -0.04 2.97 2.97 2dlpA19 SER 23 H -0.00 -0.04 -0.08 -0.55 8.46 7.79 2dlpA19 SER 23 HA -0.01 0.27 0.87 -0.75 4.49 4.87 2dlpA19 SER 23 HB2 -0.05 -0.06 0.08 -0.04 3.95 3.88 2dlpA19 SER 23 HB3 -0.11 0.03 0.20 -0.04 3.93 4.01 2dlpA19 LEU 24 H 0.03 0.24 -0.45 -0.55 8.37 7.65 2dlpA19 LEU 24 HA 0.11 0.20 0.82 -0.75 4.35 4.72 2dlpA19 LEU 24 HB2 0.08 -0.05 -0.20 -0.04 1.64 1.44 2dlpA19 LEU 24 HB3 0.22 0.07 0.08 -0.04 1.64 1.97 2dlpA19 LEU 24 HG 0.04 -0.20 -0.57 -0.04 1.64 0.87 2dlpA19 LEU 24 HD13 0.15 -0.02 -0.07 -0.04 0.93 0.94 2dlpA19 LEU 24 HD23 0.18 0.05 0.10 -0.04 0.89 1.18 2dlpA19 LEU 25 H 0.25 0.32 -0.04 -0.55 8.37 8.35 2dlpA19 LEU 25 HA 0.10 0.20 0.81 -0.75 4.35 4.70 2dlpA19 LEU 25 HB2 0.21 -0.10 -0.25 -0.04 1.64 1.46 2dlpA19 LEU 25 HB3 0.37 0.00 -0.21 -0.04 1.64 1.76 2dlpA19 LEU 25 HG 0.24 0.01 -0.46 -0.04 1.64 1.39 2dlpA19 LEU 25 HD13 0.08 -0.05 -0.07 -0.04 0.93 0.85 2dlpA19 LEU 25 HD23 0.10 0.02 -0.19 -0.04 0.89 0.78 2dlpA19 SER 26 H 0.02 0.19 0.08 -0.55 8.46 8.21 2dlpA19 SER 26 HA -0.21 0.41 1.15 -0.75 4.49 5.08 2dlpA19 SER 26 HB2 -0.16 -0.08 0.21 -0.04 3.95 3.87 2dlpA19 SER 26 HB3 -0.08 0.12 0.11 -0.04 3.93 4.03 2dlpA19 PHE 27 H -0.66 0.52 0.27 -0.55 8.34 7.91 2dlpA19 PHE 27 HA -0.11 0.19 0.92 -0.75 4.62 4.87 2dlpA19 PHE 27 HB2 -0.04 0.03 0.09 -0.04 3.15 3.19 2dlpA19 PHE 27 HB3 -0.08 0.01 -0.12 -0.04 3.06 2.83 2dlpA19 PHE 27 HD2 -0.10 0.01 -0.41 -0.04 7.28 6.73 2dlpA19 PHE 27 HE2 -0.12 0.03 -0.04 -0.04 7.38 7.21 2dlpA19 PHE 27 HZ -0.07 -0.02 -0.06 -0.04 7.32 7.14 2dlpA19 HIS 28 H 0.34 0.17 0.14 -0.55 8.41 8.52 2dlpA19 HIS 28 HA 0.13 0.09 0.84 -0.75 4.63 4.93 2dlpA19 HIS 28 HB2 0.07 0.07 -0.00 -0.04 3.26 3.36 2dlpA19 HIS 28 HB3 0.06 -0.03 0.10 -0.04 3.20 3.29 2dlpA19 HIS 28 HD2 0.02 -0.01 -0.05 -0.04 6.97 6.89 2dlpA19 HIS 28 HE1 0.02 0.04 -0.03 -0.04 7.75 7.74 2dlpA19 ARG 29 H 0.19 0.07 0.03 -0.55 8.46 8.20 2dlpA19 ARG 29 HA 0.14 0.07 0.02 -0.75 4.34 3.81 2dlpA19 ARG 29 HB2 0.10 -0.14 -0.14 -0.04 1.90 1.68 2dlpA19 ARG 29 HB3 0.08 -0.01 0.01 -0.04 1.80 1.84 2dlpA19 ARG 29 HG2 0.04 -0.01 -0.25 -0.04 1.67 1.41 2dlpA19 ARG 29 HG3 0.06 0.10 -0.25 -0.04 1.67 1.54 2dlpA19 ARG 29 HD2 0.06 0.05 0.05 -0.04 3.22 3.34 2dlpA19 ARG 29 HD3 0.05 -0.09 -0.01 -0.04 3.22 3.12 2dlpA19 GLY 30 H 0.03 0.63 0.14 -0.55 8.43 8.68 2dlpA19 GLY 30 HA2 -0.00 0.04 0.34 -0.51 4.01 3.88 2dlpA19 GLY 30 HA3 0.01 0.09 0.49 -0.51 4.01 4.10 2dlpA19 ASP 31 H 0.04 0.32 -0.80 -0.55 8.40 7.42 2dlpA19 ASP 31 HA -0.01 0.02 0.46 -0.75 4.63 4.34 2dlpA19 ASP 31 HB2 0.14 0.01 0.04 -0.04 2.71 2.85 2dlpA19 ASP 31 HB3 -0.00 -0.03 0.12 -0.04 2.70 2.74 2dlpA19 LEU 32 H -0.04 0.14 0.24 -0.55 8.37 8.17 2dlpA19 LEU 32 HA -0.09 0.06 0.49 -0.75 4.35 4.06 2dlpA19 LEU 32 HB2 -0.01 0.04 0.09 -0.04 1.64 1.72 2dlpA19 LEU 32 HB3 -0.00 -0.06 0.13 -0.04 1.64 1.67 2dlpA19 LEU 32 HG 0.13 0.01 -0.39 -0.04 1.64 1.36 2dlpA19 LEU 32 HD13 0.11 0.01 -0.15 -0.04 0.93 0.85 2dlpA19 LEU 32 HD23 0.07 -0.01 -0.06 -0.04 0.89 0.85 2dlpA19 ILE 33 H -0.15 0.59 0.32 -0.55 8.25 8.46 2dlpA19 ILE 33 HA -0.20 0.18 0.98 -0.75 4.18 4.39 2dlpA19 ILE 33 HB -0.41 -0.03 0.03 -0.04 1.89 1.44 2dlpA19 ILE 33 HG12 -0.79 -0.04 -0.20 -0.04 1.49 0.42 2dlpA19 ILE 33 HG13 -0.62 0.15 -0.23 -0.04 1.21 0.48 2dlpA19 ILE 33 HG23 -0.52 0.03 -0.36 -0.04 0.93 0.04 2dlpA19 ILE 33 HD13 -1.71 -0.03 -0.18 -0.04 0.88 -1.08 2dlpA19 LYS 34 H -0.09 0.53 0.28 -0.55 8.42 8.58 2dlpA19 LYS 34 HA -0.37 0.06 0.58 -0.75 4.32 3.84 2dlpA19 LYS 34 HB2 0.01 0.00 0.10 -0.04 1.87 1.94 2dlpA19 LYS 34 HB3 -0.07 -0.12 0.16 -0.04 1.79 1.71 2dlpA19 LYS 34 HG2 -0.21 0.09 -0.20 -0.04 1.46 1.11 2dlpA19 LYS 34 HG3 -0.02 0.01 -0.01 -0.04 1.46 1.40 2dlpA19 LYS 34 HD2 0.03 -0.02 -0.04 -0.04 1.69 1.63 2dlpA19 LYS 34 HD3 -0.03 -0.06 -0.10 -0.04 1.68 1.45 2dlpA19 LYS 34 HE2 0.11 0.01 -0.04 -0.04 2.99 3.02 2dlpA19 LYS 34 HE3 0.04 -0.02 -0.04 -0.04 2.99 2.92 2dlpA19 LEU 35 H -0.40 0.25 0.22 -0.55 8.37 7.90 2dlpA19 LEU 35 HA -0.02 0.13 0.66 -0.75 4.35 4.36 2dlpA19 LEU 35 HB2 -0.15 0.08 0.22 -0.04 1.64 1.74 2dlpA19 LEU 35 HB3 -0.03 0.04 0.08 -0.04 1.64 1.68 2dlpA19 LEU 35 HG -0.12 0.02 0.01 -0.04 1.64 1.51 2dlpA19 LEU 35 HD13 -0.03 -0.02 -0.11 -0.04 0.93 0.72 2dlpA19 LEU 35 HD23 0.12 -0.01 -0.14 -0.04 0.89 0.83 2dlpA19 LEU 36 H -0.10 0.15 0.33 -0.55 8.37 8.20 2dlpA19 LEU 36 HA -0.02 0.08 0.36 -0.75 4.35 4.02 2dlpA19 LEU 36 HB2 -0.18 -0.04 -0.09 -0.04 1.64 1.29 2dlpA19 LEU 36 HB3 0.10 0.07 -0.09 -0.04 1.64 1.67 2dlpA19 LEU 36 HG -0.14 -0.04 0.03 -0.04 1.64 1.46 2dlpA19 LEU 36 HD13 -0.24 -0.02 -0.15 -0.04 0.93 0.48 2dlpA19 LEU 36 HD23 -0.01 0.02 -0.04 -0.04 0.89 0.82 2dlpA19 PRO 37 HA 0.05 0.09 0.43 -0.51 4.44 4.51 2dlpA19 PRO 37 HB2 0.04 0.01 0.08 -0.04 2.28 2.36 2dlpA19 PRO 37 HB3 0.03 0.05 0.10 -0.04 2.02 2.16 2dlpA19 PRO 37 HG2 0.06 -0.01 0.13 -0.04 2.03 2.17 2dlpA19 PRO 37 HG3 0.03 0.04 0.09 -0.04 2.03 2.15 2dlpA19 PRO 37 HD2 0.06 0.02 0.15 -0.04 3.68 3.87 2dlpA19 PRO 37 HD3 0.02 0.18 0.18 -0.04 3.65 3.99 2dlpA19 VAL 38 H 0.09 0.26 0.24 -0.55 8.24 8.28 2dlpA19 VAL 38 HA 0.02 0.11 0.74 -0.75 4.13 4.25 2dlpA19 VAL 38 HB 0.21 0.02 -0.06 -0.04 2.12 2.25 2dlpA19 VAL 38 HG13 0.07 0.02 -0.10 -0.04 0.97 0.93 2dlpA19 VAL 38 HG23 -0.16 -0.06 0.00 -0.04 0.95 0.69 2dlpA19 ALA 39 H -0.07 0.10 0.14 -0.55 8.40 8.03 2dlpA19 ALA 39 HA -0.01 0.13 0.51 -0.75 4.34 4.20 2dlpA19 ALA 39 HB3 -0.04 -0.00 0.09 -0.04 1.41 1.42 2dlpA19 THR 40 H -0.07 0.12 0.08 -0.55 8.28 7.86 2dlpA19 THR 40 HA -0.02 0.20 0.66 -0.75 4.39 4.48 2dlpA19 THR 40 HB -0.03 0.06 -0.17 -0.04 4.32 4.14 2dlpA19 THR 40 HG23 -0.05 -0.02 -0.09 -0.04 1.22 1.01 2dlpA19 LEU 41 H -0.00 0.28 0.16 -0.55 8.37 8.26 2dlpA19 LEU 41 HA -0.01 0.10 0.62 -0.75 4.35 4.30 2dlpA19 LEU 41 HB2 0.02 -0.01 -0.11 -0.04 1.64 1.50 2dlpA19 LEU 41 HB3 0.06 0.17 0.03 -0.04 1.64 1.85 2dlpA19 LEU 41 HG 0.01 0.09 -0.29 -0.04 1.64 1.40 2dlpA19 LEU 41 HD13 0.07 0.02 0.00 -0.04 0.93 0.98 2dlpA19 LEU 41 HD23 0.03 -0.06 -0.07 -0.04 0.89 0.75 2dlpA19 GLU 42 H 0.10 0.10 0.10 -0.55 8.60 8.36 2dlpA19 GLU 42 HA 0.07 0.21 0.75 -0.75 4.29 4.57 2dlpA19 GLU 42 HB2 0.27 -0.05 0.06 -0.04 2.09 2.32 2dlpA19 GLU 42 HB3 0.27 0.06 -0.04 -0.04 1.99 2.25 2dlpA19 GLU 42 HG2 0.03 -0.03 -0.09 -0.04 2.34 2.21 2dlpA19 GLU 42 HG3 0.11 0.00 -0.02 -0.04 2.34 2.40 2dlpA19 PRO 43 HA 0.01 0.10 0.45 -0.51 4.44 4.49 2dlpA19 PRO 43 HB2 -0.00 0.04 0.16 -0.04 2.28 2.43 2dlpA19 PRO 43 HB3 0.01 0.05 0.13 -0.04 2.02 2.16 2dlpA19 PRO 43 HG2 0.04 0.02 0.16 -0.04 2.03 2.21 2dlpA19 PRO 43 HG3 0.03 0.05 0.12 -0.04 2.03 2.19 2dlpA19 PRO 43 HD2 0.09 0.06 0.19 -0.04 3.68 3.99 2dlpA19 PRO 43 HD3 0.04 0.18 0.21 -0.04 3.65 4.04 2dlpA19 GLY 44 H -0.02 0.38 0.28 -0.55 8.43 8.53 2dlpA19 GLY 44 HA2 -0.13 0.00 0.33 -0.51 4.01 3.70 2dlpA19 GLY 44 HA3 -0.22 0.20 0.85 -0.51 4.01 4.33 2dlpA19 TRP 45 H 0.10 0.18 -0.26 -0.55 7.97 7.45 2dlpA19 TRP 45 HA -0.10 0.11 0.61 -0.75 4.62 4.48 2dlpA19 TRP 45 HB2 -0.05 -0.10 0.04 -0.04 3.23 3.08 2dlpA19 TRP 45 HB3 -0.05 0.05 -0.06 -0.04 3.23 3.12 2dlpA19 TRP 45 HD1 -0.02 -0.04 -0.13 -0.04 7.22 6.99 2dlpA19 TRP 45 HE1 -0.00 0.01 -0.07 -0.04 10.20 10.09 2dlpA19 TRP 45 HE3 -0.05 0.01 -0.33 -0.04 7.59 7.19 2dlpA19 TRP 45 HZ2 0.02 -0.02 -0.05 -0.04 7.44 7.36 2dlpA19 TRP 45 HZ3 0.07 0.16 -0.14 -0.04 7.13 7.19 2dlpA19 TRP 45 HH2 0.07 -0.02 -0.03 -0.04 7.19 7.17 2dlpA19 GLN 46 H 0.09 0.38 0.21 -0.55 8.47 8.61 2dlpA19 GLN 46 HA -0.08 0.13 0.86 -0.75 4.36 4.52 2dlpA19 GLN 46 HB2 -1.01 0.19 -0.06 -0.04 2.15 1.23 2dlpA19 GLN 46 HB3 -0.82 0.01 -0.14 -0.04 2.02 1.03 2dlpA19 GLN 46 HG2 -0.14 0.09 -0.40 -0.04 2.40 1.91 2dlpA19 GLN 46 HG3 -0.18 -0.05 -0.17 -0.04 2.39 1.95 2dlpA19 GLN 46 HE21 0.01 -0.03 -0.10 -0.04 6.97 6.81 2dlpA19 GLN 46 HE22 0.01 0.00 -0.06 -0.04 7.69 7.60 2dlpA19 PHE 47 H 0.06 0.21 0.14 -0.55 8.34 8.20 2dlpA19 PHE 47 HA 0.04 0.29 1.07 -0.75 4.62 5.27 2dlpA19 PHE 47 HB2 -0.02 -0.04 -0.06 -0.04 3.15 3.00 2dlpA19 PHE 47 HB3 -0.00 0.02 0.07 -0.04 3.06 3.11 2dlpA19 PHE 47 HD2 0.02 0.04 -0.23 -0.04 7.28 7.06 2dlpA19 PHE 47 HE2 0.02 0.02 -0.22 -0.04 7.38 7.16 2dlpA19 PHE 47 HZ 0.02 -0.00 -0.12 -0.04 7.32 7.17 2dlpA19 GLY 48 H -0.33 0.50 0.31 -0.55 8.43 8.36 2dlpA19 GLY 48 HA2 -0.36 -0.12 0.51 -0.51 4.01 3.53 2dlpA19 GLY 48 HA3 0.03 0.20 0.43 -0.51 4.01 4.16 2dlpA19 SER 49 H -0.13 0.46 0.29 -0.55 8.46 8.53 2dlpA19 SER 49 HA -0.08 0.24 0.98 -0.75 4.49 4.89 2dlpA19 SER 49 HB2 -0.09 0.00 -0.11 -0.04 3.95 3.71 2dlpA19 SER 49 HB3 -0.06 -0.01 -0.00 -0.04 3.93 3.82 2dlpA19 ALA 50 H -0.02 0.48 0.10 -0.55 8.40 8.42 2dlpA19 ALA 50 HA -0.07 0.27 0.97 -0.75 4.34 4.76 2dlpA19 ALA 50 HB3 -0.04 0.02 -0.01 -0.04 1.41 1.33 2dlpA19 GLY 51 H -0.01 0.22 -0.13 -0.55 8.43 7.96 2dlpA19 GLY 51 HA2 0.01 0.05 0.39 -0.51 4.01 3.95 2dlpA19 GLY 51 HA3 0.03 0.21 0.90 -0.51 4.01 4.64 2dlpA19 GLY 52 H 0.02 0.08 -0.25 -0.55 8.43 7.73 2dlpA19 GLY 52 HA2 0.01 0.13 0.54 -0.51 4.01 4.19 2dlpA19 GLY 52 HA3 0.02 0.06 0.26 -0.51 4.01 3.84 2dlpA19 ARG 53 H 0.03 0.03 0.11 -0.55 8.46 8.08 2dlpA19 ARG 53 HA 0.02 0.19 0.81 -0.75 4.34 4.61 2dlpA19 ARG 53 HB2 0.04 -0.00 0.15 -0.04 1.90 2.04 2dlpA19 ARG 53 HB3 0.04 0.10 0.02 -0.04 1.80 1.92 2dlpA19 ARG 53 HG2 0.03 0.06 0.04 -0.04 1.67 1.75 2dlpA19 ARG 53 HG3 0.03 0.03 -0.06 -0.04 1.67 1.63 2dlpA19 ARG 53 HD2 0.03 0.02 -0.02 -0.04 3.22 3.21 2dlpA19 ARG 53 HD3 0.04 -0.16 0.09 -0.04 3.22 3.15 2dlpA19 SER 54 H 0.03 0.22 0.18 -0.55 8.46 8.34 2dlpA19 SER 54 HA -0.05 0.22 1.03 -0.75 4.49 4.94 2dlpA19 SER 54 HB2 -0.27 0.03 -0.14 -0.04 3.95 3.52 2dlpA19 SER 54 HB3 -0.06 -0.03 -0.11 -0.04 3.93 3.69 2dlpA19 GLY 55 H 0.03 0.47 0.23 -0.55 8.43 8.61 2dlpA19 GLY 55 HA2 0.19 0.16 0.50 -0.51 4.01 4.35 2dlpA19 GLY 55 HA3 0.14 0.05 -0.12 -0.51 4.01 3.58 2dlpA19 LEU 56 H 0.15 0.18 -0.07 -0.55 8.37 8.07 2dlpA19 LEU 56 HA 0.24 0.39 1.07 -0.75 4.35 5.29 2dlpA19 LEU 56 HB2 -0.15 0.14 0.22 -0.04 1.64 1.82 2dlpA19 LEU 56 HB3 -0.17 -0.05 0.02 -0.04 1.64 1.40 2dlpA19 LEU 56 HG 0.12 -0.03 -0.16 -0.04 1.64 1.52 2dlpA19 LEU 56 HD13 -0.37 -0.00 -0.01 -0.04 0.93 0.51 2dlpA19 LEU 56 HD23 0.07 0.07 -0.21 -0.04 0.89 0.77 2dlpA19 PHE 57 H 0.08 0.62 0.30 -0.55 8.34 8.79 2dlpA19 PHE 57 HA 0.34 0.17 0.99 -0.75 4.62 5.37 2dlpA19 PHE 57 HB2 0.34 0.05 0.04 -0.04 3.15 3.54 2dlpA19 PHE 57 HB3 0.34 -0.05 -0.10 -0.04 3.06 3.21 2dlpA19 PHE 57 HD2 0.14 0.12 -0.21 -0.04 7.28 7.28 2dlpA19 PHE 57 HE2 -0.03 -0.02 -0.35 -0.04 7.38 6.93 2dlpA19 PHE 57 HZ -0.05 0.03 -0.29 -0.04 7.32 6.96 2dlpA19 PRO 58 HA -0.40 0.16 0.53 -0.51 4.44 4.22 2dlpA19 PRO 58 HB2 -0.27 -0.14 0.01 -0.04 2.28 1.84 2dlpA19 PRO 58 HB3 -0.48 0.08 0.10 -0.04 2.02 1.68 2dlpA19 PRO 58 HG2 -0.40 -0.02 0.09 -0.04 2.03 1.66 2dlpA19 PRO 58 HG3 -0.65 0.07 0.07 -0.04 2.03 1.48 2dlpA19 PRO 58 HD2 0.01 0.13 0.24 -0.04 3.68 4.02 2dlpA19 PRO 58 HD3 0.08 0.17 0.22 -0.04 3.65 4.08 2dlpA19 ALA 59 H -0.22 0.59 0.27 -0.55 8.40 8.48 2dlpA19 ALA 59 HA 0.02 0.14 0.66 -0.75 4.34 4.41 2dlpA19 ALA 59 HB3 -0.08 0.04 0.04 -0.04 1.41 1.37 2dlpA19 ASP 60 H -0.11 0.06 -0.50 -0.55 8.40 7.30 2dlpA19 ASP 60 HA -0.05 0.27 0.86 -0.75 4.63 4.97 2dlpA19 ASP 60 HB2 -0.07 0.04 0.13 -0.04 2.71 2.77 2dlpA19 ASP 60 HB3 -0.13 -0.02 0.00 -0.04 2.70 2.51 2dlpA19 ILE 61 H -0.01 0.14 -0.20 -0.55 8.25 7.63 2dlpA19 ILE 61 HA 0.01 0.23 0.81 -0.75 4.18 4.47 2dlpA19 ILE 61 HB 0.03 -0.05 0.13 -0.04 1.89 1.96 2dlpA19 ILE 61 HG12 0.03 0.15 -0.05 -0.04 1.49 1.58 2dlpA19 ILE 61 HG13 0.19 -0.05 -0.24 -0.04 1.21 1.07 2dlpA19 ILE 61 HG23 -0.12 0.04 -0.26 -0.04 0.93 0.54 2dlpA19 ILE 61 HD13 -0.25 0.01 -0.01 -0.04 0.88 0.59 2dlpA19 VAL 62 H 0.03 0.11 -0.14 -0.55 8.24 7.69 2dlpA19 VAL 62 HA -0.00 0.14 1.01 -0.75 4.13 4.53 2dlpA19 VAL 62 HB -0.01 0.07 -0.13 -0.04 2.12 2.01 2dlpA19 VAL 62 HG13 -0.01 -0.03 -0.31 -0.04 0.97 0.59 2dlpA19 VAL 62 HG23 0.15 -0.02 -0.12 -0.04 0.95 0.92 2dlpA19 GLN 63 H -0.01 0.63 0.25 -0.55 8.47 8.79 2dlpA19 GLN 63 HA 0.01 0.22 0.91 -0.75 4.36 4.74 2dlpA19 GLN 63 HB2 0.00 0.07 0.07 -0.04 2.15 2.25 2dlpA19 GLN 63 HB3 0.00 -0.02 -0.14 -0.04 2.02 1.83 2dlpA19 GLN 63 HG2 -0.00 0.02 -0.07 -0.04 2.40 2.31 2dlpA19 GLN 63 HG3 -0.00 -0.04 -0.15 -0.04 2.39 2.15 2dlpA19 GLN 63 HE21 -0.00 -0.04 -0.10 -0.04 6.97 6.78 2dlpA19 GLN 63 HE22 0.00 -0.02 -0.05 -0.04 7.69 7.58 2dlpA19 PRO 64 HA 0.03 0.10 0.55 -0.51 4.44 4.61 2dlpA19 PRO 64 HB2 0.02 0.02 -0.02 -0.04 2.28 2.25 2dlpA19 PRO 64 HB3 0.02 0.02 0.10 -0.04 2.02 2.11 2dlpA19 PRO 64 HG2 0.01 0.02 0.11 -0.04 2.03 2.12 2dlpA19 PRO 64 HG3 0.01 0.04 0.08 -0.04 2.03 2.12 2dlpA19 PRO 64 HD2 0.01 0.09 0.24 -0.04 3.68 3.98 2dlpA19 PRO 64 HD3 0.01 0.17 0.19 -0.04 3.65 3.98 2dlpA19 ALA 65 H 0.04 0.67 0.41 -0.55 8.40 8.98 2dlpA19 ALA 65 HA 0.01 0.08 0.77 -0.75 4.34 4.45 2dlpA19 ALA 65 HB3 0.01 -0.00 -0.14 -0.04 1.41 1.24 2dlpA19 ALA 66 H 0.01 0.11 0.09 -0.55 8.40 8.06 2dlpA19 ALA 66 HA 0.02 -0.06 0.41 -0.75 4.34 3.95 2dlpA19 ALA 66 HB3 -0.00 0.04 0.07 -0.04 1.41 1.47 2dlpA19 ALA 67 H 0.01 -0.00 0.22 -0.55 8.40 8.09 2dlpA19 ALA 67 HA -0.20 0.10 0.41 -0.75 4.34 3.90 2dlpA19 ALA 67 HB3 -0.02 -0.04 0.12 -0.04 1.41 1.43 2dlpA19 PRO 68 HA -0.13 0.12 0.36 -0.51 4.44 4.28 2dlpA19 PRO 68 HB2 -0.17 0.00 0.00 -0.04 2.28 2.08 2dlpA19 PRO 68 HB3 -0.17 0.03 0.09 -0.04 2.02 1.92 2dlpA19 PRO 68 HG2 -0.36 0.01 0.01 -0.04 2.03 1.65 2dlpA19 PRO 68 HG3 -0.41 0.03 0.04 -0.04 2.03 1.65 2dlpA19 PRO 68 HD2 -0.78 0.04 0.20 -0.04 3.68 3.09 2dlpA19 PRO 68 HD3 -0.52 0.18 0.15 -0.04 3.65 3.43 2dlpA19 ASP 69 H -0.15 -0.04 -0.47 -0.55 8.40 7.20 2dlpA19 ASP 69 HA -0.07 -0.03 0.32 -0.75 4.63 4.10 2dlpA19 ASP 69 HB2 -0.04 0.00 0.05 -0.04 2.71 2.68 2dlpA19 ASP 69 HB3 -0.01 0.02 -0.06 -0.04 2.70 2.62 2dlpA19 PHE 70 H -0.02 0.06 0.15 -0.55 8.34 7.98 2dlpA19 PHE 70 HA -0.24 -0.03 0.33 -0.75 4.62 3.92 2dlpA19 PHE 70 HB2 -0.07 -0.07 -0.14 -0.04 3.15 2.83 2dlpA19 PHE 70 HB3 -0.07 0.23 0.14 -0.04 3.06 3.32 2dlpA19 PHE 70 HD2 -0.05 0.01 0.05 -0.04 7.28 7.25 2dlpA19 PHE 70 HE2 0.06 -0.01 0.00 -0.04 7.38 7.39 2dlpA19 PHE 70 HZ 0.05 -0.02 -0.00 -0.04 7.32 7.32 2dlpA19 SER 71 H -0.36 0.08 -0.04 -0.55 8.46 7.60 2dlpA19 SER 71 HA -0.31 0.09 0.76 -0.75 4.49 4.28 2dlpA19 SER 71 HB2 -0.16 0.02 0.13 -0.04 3.95 3.90 2dlpA19 SER 71 HB3 -0.13 -0.10 -0.02 -0.04 3.93 3.64 2dlpA19 PHE 72 H -0.13 0.19 0.01 -0.55 8.34 7.85 2dlpA19 PHE 72 HA -0.06 0.16 0.82 -0.75 4.62 4.78 2dlpA19 PHE 72 HB2 -0.11 -0.02 0.18 -0.04 3.15 3.15 2dlpA19 PHE 72 HB3 -0.06 0.06 0.08 -0.04 3.06 3.10 2dlpA19 PHE 72 HD2 -0.11 0.04 -0.01 -0.04 7.28 7.16 2dlpA19 PHE 72 HE2 -0.00 0.01 -0.03 -0.04 7.38 7.31 2dlpA19 PHE 72 HZ 0.04 -0.00 -0.03 -0.04 7.32 7.29 2dlpA19 SER 73 H -0.00 0.26 0.02 -0.55 8.46 8.19 2dlpA19 SER 73 HA 0.01 0.07 0.53 -0.75 4.49 4.34 2dlpA19 SER 73 HB2 -0.02 0.05 0.06 -0.04 3.95 4.00 2dlpA19 SER 73 HB3 -0.01 0.00 0.06 -0.04 3.93 3.95 2dlpA19 LYS 74 H 0.00 0.03 0.16 -0.55 8.42 8.06 2dlpA19 LYS 74 HA 0.01 0.20 0.78 -0.75 4.32 4.56 2dlpA19 LYS 74 HB2 -0.00 0.02 0.08 -0.04 1.87 1.93 2dlpA19 LYS 74 HB3 -0.00 -0.08 0.14 -0.04 1.79 1.81 2dlpA19 LYS 74 HG2 -0.00 0.01 -0.08 -0.04 1.46 1.35 2dlpA19 LYS 74 HG3 -0.00 0.02 0.02 -0.04 1.46 1.46 2dlpA19 LYS 74 HD2 -0.01 -0.00 0.00 -0.04 1.69 1.64 2dlpA19 LYS 74 HD3 -0.00 -0.02 -0.04 -0.04 1.68 1.58 2dlpA19 LYS 74 HE2 -0.01 -0.00 -0.03 -0.04 2.99 2.91 2dlpA19 LYS 74 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 2dlpA19 GLU 75 H -0.00 -0.03 0.13 -0.55 8.60 8.16 2dlpA19 GLU 75 HA -0.00 0.17 0.63 -0.75 4.29 4.33 2dlpA19 GLU 75 HB2 -0.01 -0.03 0.06 -0.04 2.09 2.07 2dlpA19 GLU 75 HB3 -0.01 0.04 0.01 -0.04 1.99 1.99 2dlpA19 GLU 75 HG2 -0.00 0.05 -0.02 -0.04 2.34 2.33 2dlpA19 GLU 75 HG3 -0.01 -0.05 0.00 -0.04 2.34 2.25 2dlpA19 GLN 76 H -0.00 0.21 0.12 -0.55 8.47 8.25 2dlpA19 GLN 76 HA -0.01 0.13 0.77 -0.75 4.36 4.49 2dlpA19 GLN 76 HB2 -0.00 0.09 -0.20 -0.04 2.15 1.99 2dlpA19 GLN 76 HB3 -0.00 -0.01 -0.03 -0.04 2.02 1.94 2dlpA19 GLN 76 HG2 -0.00 0.17 -0.17 -0.04 2.40 2.36 2dlpA19 GLN 76 HG3 -0.01 -0.04 0.05 -0.04 2.39 2.36 2dlpA19 GLN 76 HE21 -0.00 0.01 -0.02 -0.04 6.97 6.92 2dlpA19 GLN 76 HE22 0.00 -0.02 -0.02 -0.04 7.69 7.61 2dlpA19 ARG 77 H -0.01 0.13 0.09 -0.55 8.46 8.12 2dlpA19 ARG 77 HA -0.01 -0.01 0.37 -0.75 4.34 3.94 2dlpA19 ARG 77 HB2 -0.01 -0.00 0.15 -0.04 1.90 1.99 2dlpA19 ARG 77 HB3 -0.01 -0.01 0.12 -0.04 1.80 1.86 2dlpA19 ARG 77 HG2 -0.01 0.10 -0.17 -0.04 1.67 1.55 2dlpA19 ARG 77 HG3 -0.01 -0.00 0.04 -0.04 1.67 1.65 2dlpA19 ARG 77 HD2 -0.01 -0.01 0.01 -0.04 3.22 3.17 2dlpA19 ARG 77 HD3 -0.00 -0.02 -0.03 -0.04 3.22 3.13 2dlpA19 SER 78 H -0.01 0.11 0.25 -0.55 8.46 8.26 2dlpA19 SER 78 HA -0.00 0.17 0.93 -0.75 4.49 4.83 2dlpA19 SER 78 HB2 -0.00 -0.11 0.05 -0.04 3.95 3.84 2dlpA19 SER 78 HB3 -0.01 0.14 -0.01 -0.04 3.93 4.02 2dlpA19 GLY 79 H -0.00 0.01 0.11 -0.55 8.43 8.00 2dlpA19 GLY 79 HA2 -0.01 0.21 0.82 -0.51 4.01 4.53 2dlpA19 GLY 79 HA3 -0.01 0.02 0.29 -0.51 4.01 3.80 2dlpA19 SER 80 H -0.00 0.01 0.19 -0.55 8.46 8.11 2dlpA19 SER 80 HA -0.00 0.20 0.79 -0.75 4.49 4.72 2dlpA19 SER 80 HB2 -0.00 0.07 0.01 -0.04 3.95 3.99 2dlpA19 SER 80 HB3 -0.00 -0.01 0.07 -0.04 3.93 3.95 2dlpA19 GLY 81 H -0.00 0.03 0.20 -0.55 8.43 8.11 2dlpA19 GLY 81 HA2 -0.00 -0.04 0.26 -0.51 4.01 3.72 2dlpA19 GLY 81 HA3 -0.00 0.27 0.88 -0.51 4.01 4.65 2dlpA19 PRO 82 HA -0.00 0.02 0.45 -0.51 4.44 4.40 2dlpA19 PRO 82 HB2 -0.00 0.06 0.08 -0.04 2.28 2.38 2dlpA19 PRO 82 HB3 -0.00 -0.02 0.13 -0.04 2.02 2.10 2dlpA19 PRO 82 HG2 -0.00 0.14 0.04 -0.04 2.03 2.17 2dlpA19 PRO 82 HG3 -0.00 0.01 0.08 -0.04 2.03 2.07 2dlpA19 PRO 82 HD2 -0.00 0.17 0.23 -0.04 3.68 4.04 2dlpA19 PRO 82 HD3 -0.00 0.08 0.19 -0.04 3.65 3.87 2dlpA19 SER 83 H -0.00 0.03 0.14 -0.55 8.46 8.08 2dlpA19 SER 83 HA 0.00 0.06 0.34 -0.75 4.49 4.14 2dlpA19 SER 83 HB2 0.00 0.03 0.02 -0.04 3.95 3.96 2dlpA19 SER 83 HB3 0.00 -0.09 0.15 -0.04 3.93 3.95 2dlpA19 SER 84 H 0.00 -0.05 0.17 -0.55 8.46 8.03 2dlpA19 SER 84 HA -0.00 0.25 0.87 -0.75 4.49 4.86 2dlpA19 SER 84 HB2 -0.00 0.01 0.04 -0.04 3.95 3.96 2dlpA19 SER 84 HB3 0.00 0.07 -0.10 -0.04 3.93 3.86 2dlpA19 GLY 85 H 0.00 -0.06 0.10 -0.55 8.43 7.93 2dlpA19 GLY 85 HA2 0.00 0.29 0.70 -0.51 4.01 4.50 2dlpA19 GLY 85 HA3 0.00 0.05 0.19 -0.51 4.01 3.74