============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 8 0.900 -4.391 10.764 10.411 -99.200 -91.000 HIS 10 0.900 -7.449 9.875 1.573 -99.200 -91.000 HIS 24 0.900 -11.520 -9.302 0.736 -99.200 -91.000 TYR 40 0.840 4.595 7.520 -3.190 -99.200 -91.000 PHE 41 1.000 6.377 0.376 1.634 -99.200 -91.000 PHE 76 1.000 1.821 5.352 -5.567 -99.200 -91.000 PHE 77 1.000 -1.021 -0.254 0.552 -99.200 -91.000 TYR 79 0.840 -5.212 6.953 -8.118 -99.200 -91.000 TYR 88 0.840 -4.738 -7.821 -5.982 -99.200 -91.000 TRP 94 1.040 -12.791 -1.676 1.772 -99.200 -91.000 TRP6 94 1.020 -10.515 -1.073 1.613 -99.200 -91.000 PHE 100 1.000 -8.867 5.877 -3.297 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dbdA19 GLY 1 HA2 0.00 0.03 0.18 -0.51 4.01 3.72 2dbdA19 GLY 1 HA3 0.00 0.00 0.13 -0.51 4.01 3.63 2dbdA19 SER 2 H 0.01 0.10 0.11 -0.55 8.46 8.12 2dbdA19 SER 2 HA 0.00 0.23 0.82 -0.75 4.49 4.78 2dbdA19 SER 2 HB2 0.00 0.01 0.03 -0.04 3.95 3.95 2dbdA19 SER 2 HB3 0.00 -0.07 0.12 -0.04 3.93 3.95 2dbdA19 SER 3 H 0.01 0.02 0.11 -0.55 8.46 8.06 2dbdA19 SER 3 HA 0.01 0.11 0.43 -0.75 4.49 4.29 2dbdA19 SER 3 HB2 0.01 -0.06 0.12 -0.04 3.95 3.98 2dbdA19 SER 3 HB3 0.02 0.02 0.08 -0.04 3.93 4.01 2dbdA19 GLY 4 H 0.01 0.08 -0.14 -0.55 8.43 7.83 2dbdA19 GLY 4 HA2 0.01 0.02 0.24 -0.51 4.01 3.76 2dbdA19 GLY 4 HA3 0.01 0.25 0.69 -0.51 4.01 4.45 2dbdA19 SER 5 H 0.02 -0.01 -0.55 -0.55 8.46 7.38 2dbdA19 SER 5 HA 0.03 -0.03 0.28 -0.75 4.49 4.03 2dbdA19 SER 5 HB2 0.01 0.21 -0.29 -0.04 3.95 3.83 2dbdA19 SER 5 HB3 0.00 -0.01 0.08 -0.04 3.93 3.97 2dbdA19 SER 6 H 0.00 0.20 0.18 -0.55 8.46 8.30 2dbdA19 SER 6 HA -0.07 0.13 0.40 -0.75 4.49 4.20 2dbdA19 SER 6 HB2 0.02 0.27 -0.13 -0.04 3.95 4.07 2dbdA19 SER 6 HB3 0.07 -0.06 -0.18 -0.04 3.93 3.71 2dbdA19 GLY 7 H -0.32 0.22 0.16 -0.55 8.43 7.95 2dbdA19 GLY 7 HA2 -0.18 0.16 0.99 -0.51 4.01 4.47 2dbdA19 GLY 7 HA3 -0.17 0.06 0.32 -0.51 4.01 3.71 2dbdA19 HIS 8 H -0.05 0.20 0.02 -0.55 8.41 8.04 2dbdA19 HIS 8 HA 0.06 0.22 0.73 -0.75 4.63 4.89 2dbdA19 HIS 8 HB2 0.06 -0.04 0.15 -0.04 3.26 3.39 2dbdA19 HIS 8 HB3 0.09 -0.13 0.17 -0.04 3.20 3.28 2dbdA19 HIS 8 HD2 0.03 0.01 -0.23 -0.04 6.97 6.74 2dbdA19 HIS 8 HE1 0.03 0.04 -0.03 -0.04 7.75 7.73 2dbdA19 PRO 9 HA -0.01 0.10 0.36 -0.51 4.44 4.37 2dbdA19 PRO 9 HB2 -0.29 0.06 -0.03 -0.04 2.28 1.99 2dbdA19 PRO 9 HB3 -0.12 0.12 0.10 -0.04 2.02 2.07 2dbdA19 PRO 9 HG2 -0.04 0.10 0.05 -0.04 2.03 2.10 2dbdA19 PRO 9 HG3 -0.04 0.07 0.06 -0.04 2.03 2.08 2dbdA19 PRO 9 HD2 0.07 0.13 0.12 -0.04 3.68 3.96 2dbdA19 PRO 9 HD3 -0.01 0.10 -0.09 -0.04 3.65 3.62 2dbdA19 HIS 10 H 0.15 -0.02 -0.52 -0.55 8.41 7.48 2dbdA19 HIS 10 HA 0.13 0.26 0.71 -0.75 4.63 4.97 2dbdA19 HIS 10 HB2 0.13 -0.09 0.03 -0.04 3.26 3.30 2dbdA19 HIS 10 HB3 0.18 0.06 -0.17 -0.04 3.20 3.23 2dbdA19 HIS 10 HD2 0.28 0.04 -0.03 -0.04 6.97 7.22 2dbdA19 HIS 10 HE1 0.00 0.03 -0.02 -0.04 7.75 7.71 2dbdA19 ILE 11 H 0.23 -0.00 -0.04 -0.55 8.25 7.89 2dbdA19 ILE 11 HA 0.13 0.13 0.46 -0.75 4.18 4.15 2dbdA19 ILE 11 HB 0.10 0.01 0.09 -0.04 1.89 2.06 2dbdA19 ILE 11 HG12 0.04 0.07 -0.08 -0.04 1.49 1.48 2dbdA19 ILE 11 HG13 0.13 -0.15 0.06 -0.04 1.21 1.21 2dbdA19 ILE 11 HG23 -0.02 0.04 -0.02 -0.04 0.93 0.88 2dbdA19 ILE 11 HD13 -0.38 0.04 -0.07 -0.04 0.88 0.43 2dbdA19 GLN 12 H 0.16 0.76 0.04 -0.55 8.47 8.88 2dbdA19 GLN 12 HA 0.10 0.02 0.38 -0.75 4.36 4.11 2dbdA19 GLN 12 HB2 0.10 0.19 0.05 -0.04 2.15 2.45 2dbdA19 GLN 12 HB3 0.08 0.06 -0.11 -0.04 2.02 2.01 2dbdA19 GLN 12 HG2 0.09 -0.03 0.06 -0.04 2.40 2.48 2dbdA19 GLN 12 HG3 0.08 -0.02 0.01 -0.04 2.39 2.41 2dbdA19 GLN 12 HE21 0.08 -0.09 -0.01 -0.04 6.97 6.91 2dbdA19 GLN 12 HE22 0.06 0.04 -0.02 -0.04 7.69 7.73 2dbdA19 LEU 13 H 0.14 0.19 -0.72 -0.55 8.37 7.44 2dbdA19 LEU 13 HA 0.23 0.04 0.35 -0.75 4.35 4.21 2dbdA19 LEU 13 HB2 0.18 0.24 0.06 -0.04 1.64 2.08 2dbdA19 LEU 13 HB3 0.21 -0.03 -0.01 -0.04 1.64 1.77 2dbdA19 LEU 13 HG 0.05 0.17 0.09 -0.04 1.64 1.90 2dbdA19 LEU 13 HD13 -0.04 -0.01 0.05 -0.04 0.93 0.88 2dbdA19 LEU 13 HD23 0.04 -0.02 0.01 -0.04 0.89 0.87 2dbdA19 LEU 14 H 0.19 0.32 -0.41 -0.55 8.37 7.93 2dbdA19 LEU 14 HA 0.23 0.11 0.44 -0.75 4.35 4.38 2dbdA19 LEU 14 HB2 0.10 0.12 0.13 -0.04 1.64 1.95 2dbdA19 LEU 14 HB3 0.08 -0.04 -0.03 -0.04 1.64 1.62 2dbdA19 LEU 14 HG 0.26 0.06 -0.00 -0.04 1.64 1.92 2dbdA19 LEU 14 HD13 0.12 -0.01 -0.02 -0.04 0.93 0.98 2dbdA19 LEU 14 HD23 0.34 -0.01 -0.06 -0.04 0.89 1.13 2dbdA19 LYS 15 H 0.10 0.42 -0.05 -0.55 8.42 8.34 2dbdA19 LYS 15 HA 0.03 0.06 0.39 -0.75 4.32 4.05 2dbdA19 LYS 15 HB2 0.07 -0.02 0.14 -0.04 1.87 2.02 2dbdA19 LYS 15 HB3 0.04 0.00 -0.02 -0.04 1.79 1.77 2dbdA19 LYS 15 HG2 0.02 0.01 -0.03 -0.04 1.46 1.42 2dbdA19 LYS 15 HG3 0.05 0.09 -0.01 -0.04 1.46 1.54 2dbdA19 LYS 15 HD2 0.06 -0.05 -0.09 -0.04 1.69 1.57 2dbdA19 LYS 15 HD3 0.04 0.00 -0.04 -0.04 1.68 1.63 2dbdA19 LYS 15 HE2 0.00 -0.00 -0.07 -0.04 2.99 2.88 2dbdA19 LYS 15 HE3 0.02 -0.02 -0.08 -0.04 2.99 2.87 2dbdA19 SER 16 H 0.09 0.63 -0.00 -0.55 8.46 8.63 2dbdA19 SER 16 HA 0.04 0.03 0.41 -0.75 4.49 4.22 2dbdA19 SER 16 HB2 0.09 0.15 0.14 -0.04 3.95 4.29 2dbdA19 SER 16 HB3 0.12 0.02 -0.01 -0.04 3.93 4.02 2dbdA19 ASN 17 H 0.12 0.33 -0.48 -0.55 8.53 7.96 2dbdA19 ASN 17 HA -0.11 0.07 0.77 -0.75 4.76 4.74 2dbdA19 ASN 17 HB2 -0.00 0.29 0.20 -0.04 2.88 3.33 2dbdA19 ASN 17 HB3 -0.66 -0.14 0.16 -0.04 2.79 2.12 2dbdA19 ASN 17 HD21 0.42 0.56 0.21 -0.04 7.03 8.18 2dbdA19 ASN 17 HD22 0.40 -0.06 0.00 -0.04 7.74 8.04 2dbdA19 ARG 18 H -0.03 0.39 -0.71 -0.55 8.46 7.55 2dbdA19 ARG 18 HA -0.05 0.11 0.57 -0.75 4.34 4.21 2dbdA19 ARG 18 HB2 -0.00 0.17 0.26 -0.04 1.90 2.29 2dbdA19 ARG 18 HB3 -0.02 -0.04 0.12 -0.04 1.80 1.81 2dbdA19 ARG 18 HG2 -0.03 -0.10 -0.02 -0.04 1.67 1.48 2dbdA19 ARG 18 HG3 -0.01 -0.02 -0.01 -0.04 1.67 1.58 2dbdA19 ARG 18 HD2 -0.01 0.04 -0.01 -0.04 3.22 3.19 2dbdA19 ARG 18 HD3 -0.02 -0.05 -0.07 -0.04 3.22 3.04 2dbdA19 GLU 19 H -0.08 0.23 -0.02 -0.55 8.60 8.18 2dbdA19 GLU 19 HA -0.08 0.12 0.49 -0.75 4.29 4.07 2dbdA19 GLU 19 HB2 -0.08 0.03 0.10 -0.04 2.09 2.09 2dbdA19 GLU 19 HB3 -0.08 0.03 0.01 -0.04 1.99 1.90 2dbdA19 GLU 19 HG2 -0.04 0.01 0.04 -0.04 2.34 2.31 2dbdA19 GLU 19 HG3 -0.04 0.03 0.03 -0.04 2.34 2.32 2dbdA19 LEU 20 H -0.21 0.11 -0.33 -0.55 8.37 7.39 2dbdA19 LEU 20 HA -0.37 0.12 0.47 -0.75 4.35 3.81 2dbdA19 LEU 20 HB2 -0.28 0.01 0.06 -0.04 1.64 1.39 2dbdA19 LEU 20 HB3 -0.50 0.10 0.04 -0.04 1.64 1.23 2dbdA19 LEU 20 HG -0.76 -0.04 -0.02 -0.04 1.64 0.78 2dbdA19 LEU 20 HD13 -0.22 0.01 0.00 -0.04 0.93 0.68 2dbdA19 LEU 20 HD23 -0.55 0.01 -0.04 -0.04 0.89 0.27 2dbdA19 LEU 21 H -0.29 0.33 -0.38 -0.55 8.37 7.48 2dbdA19 LEU 21 HA -0.28 -0.00 0.49 -0.75 4.35 3.80 2dbdA19 LEU 21 HB2 -0.13 0.17 0.20 -0.04 1.64 1.83 2dbdA19 LEU 21 HB3 -0.06 -0.07 0.01 -0.04 1.64 1.48 2dbdA19 LEU 21 HG -0.66 0.08 0.10 -0.04 1.64 1.12 2dbdA19 LEU 21 HD13 0.10 0.01 -0.01 -0.04 0.93 0.98 2dbdA19 LEU 21 HD23 -0.18 -0.04 0.04 -0.04 0.89 0.66 2dbdA19 VAL 22 H -0.14 0.26 -0.39 -0.55 8.24 7.43 2dbdA19 VAL 22 HA -0.03 0.08 0.49 -0.75 4.13 3.91 2dbdA19 VAL 22 HB -0.07 0.08 0.07 -0.04 2.12 2.16 2dbdA19 VAL 22 HG13 -0.02 -0.02 0.07 -0.04 0.97 0.96 2dbdA19 VAL 22 HG23 -0.04 -0.03 0.01 -0.04 0.95 0.85 2dbdA19 THR 23 H -0.18 0.17 -0.36 -0.55 8.28 7.36 2dbdA19 THR 23 HA -0.05 0.08 0.50 -0.75 4.39 4.16 2dbdA19 THR 23 HB -0.33 0.03 -0.00 -0.04 4.32 3.97 2dbdA19 THR 23 HG23 -0.06 -0.02 0.03 -0.04 1.22 1.13 2dbdA19 HIS 24 H -0.17 0.21 -0.32 -0.55 8.41 7.59 2dbdA19 HIS 24 HA -0.02 0.12 0.63 -0.75 4.63 4.61 2dbdA19 HIS 24 HB2 -0.15 0.02 0.15 -0.04 3.26 3.24 2dbdA19 HIS 24 HB3 -0.07 -0.15 -0.10 -0.04 3.20 2.84 2dbdA19 HIS 24 HD2 -0.22 -0.08 -0.06 -0.04 6.97 6.56 2dbdA19 HIS 24 HE1 -0.04 -0.02 -0.03 -0.04 7.75 7.61 2dbdA19 ILE 25 H -0.00 0.38 0.05 -0.55 8.25 8.13 2dbdA19 ILE 25 HA -0.00 -0.13 0.43 -0.75 4.18 3.72 2dbdA19 ILE 25 HB -0.01 0.14 0.16 -0.04 1.89 2.13 2dbdA19 ILE 25 HG12 -0.26 -0.10 0.06 -0.04 1.49 1.15 2dbdA19 ILE 25 HG13 -0.10 0.06 0.23 -0.04 1.21 1.36 2dbdA19 ILE 25 HG23 -0.01 -0.06 -0.13 -0.04 0.93 0.68 2dbdA19 ILE 25 HD13 -0.05 -0.04 0.02 -0.04 0.88 0.77 2dbdA19 ARG 26 H 0.32 0.01 0.25 -0.55 8.46 8.49 2dbdA19 ARG 26 HA 0.07 0.24 0.75 -0.75 4.34 4.64 2dbdA19 ARG 26 HB2 0.10 0.16 0.10 -0.04 1.90 2.22 2dbdA19 ARG 26 HB3 0.05 -0.08 0.05 -0.04 1.80 1.78 2dbdA19 ARG 26 HG2 0.02 -0.04 0.01 -0.04 1.67 1.61 2dbdA19 ARG 26 HG3 0.03 -0.05 0.09 -0.04 1.67 1.70 2dbdA19 ARG 26 HD2 0.03 0.05 -0.02 -0.04 3.22 3.24 2dbdA19 ARG 26 HD3 0.05 0.09 -0.01 -0.04 3.22 3.31 2dbdA19 ASN 27 H 0.28 0.05 0.13 -0.55 8.53 8.44 2dbdA19 ASN 27 HA 0.05 0.15 0.82 -0.75 4.76 5.03 2dbdA19 ASN 27 HB2 0.08 0.03 0.13 -0.04 2.88 3.07 2dbdA19 ASN 27 HB3 0.03 -0.14 0.03 -0.04 2.79 2.66 2dbdA19 ASN 27 HD21 0.00 -0.03 0.02 -0.04 7.03 6.98 2dbdA19 ASN 27 HD22 -0.03 0.08 -0.04 -0.04 7.74 7.71 2dbdA19 THR 28 H 0.04 0.17 0.19 -0.55 8.28 8.14 2dbdA19 THR 28 HA 0.05 0.24 0.83 -0.75 4.39 4.77 2dbdA19 THR 28 HB 0.04 0.00 -0.06 -0.04 4.32 4.26 2dbdA19 THR 28 HG23 0.05 0.04 -0.23 -0.04 1.22 1.04 2dbdA19 GLN 29 H 0.03 0.10 0.14 -0.55 8.47 8.19 2dbdA19 GLN 29 HA 0.01 0.11 0.39 -0.75 4.36 4.11 2dbdA19 GLN 29 HB2 0.01 -0.01 0.14 -0.04 2.15 2.25 2dbdA19 GLN 29 HB3 0.01 0.07 -0.05 -0.04 2.02 2.01 2dbdA19 GLN 29 HG2 0.02 0.01 0.04 -0.04 2.40 2.42 2dbdA19 GLN 29 HG3 0.01 0.08 0.03 -0.04 2.39 2.47 2dbdA19 GLN 29 HE21 0.02 0.05 -0.01 -0.04 6.97 6.99 2dbdA19 GLN 29 HE22 0.02 0.03 -0.02 -0.04 7.69 7.67 2dbdA19 CYS 30 H 0.03 0.05 -0.48 -0.55 8.50 7.55 2dbdA19 CYS 30 HA 0.00 0.11 0.34 -0.75 4.58 4.28 2dbdA19 CYS 30 HB2 0.08 -0.02 -0.08 -0.04 2.97 2.91 2dbdA19 CYS 30 HB3 0.06 0.08 -0.14 -0.04 2.97 2.93 2dbdA19 LEU 31 H -0.00 0.19 -0.36 -0.55 8.37 7.66 2dbdA19 LEU 31 HA -0.08 0.11 0.54 -0.75 4.35 4.18 2dbdA19 LEU 31 HB2 0.02 0.07 0.07 -0.04 1.64 1.75 2dbdA19 LEU 31 HB3 -0.11 0.02 0.02 -0.04 1.64 1.53 2dbdA19 LEU 31 HG -0.06 -0.12 -0.04 -0.04 1.64 1.38 2dbdA19 LEU 31 HD13 -0.00 0.02 0.05 -0.04 0.93 0.95 2dbdA19 LEU 31 HD23 -0.45 0.01 -0.07 -0.04 0.89 0.35 2dbdA19 VAL 32 H -0.04 0.56 0.01 -0.55 8.24 8.23 2dbdA19 VAL 32 HA -0.28 0.04 0.36 -0.75 4.13 3.50 2dbdA19 VAL 32 HB -0.02 -0.01 0.05 -0.04 2.12 2.10 2dbdA19 VAL 32 HG13 -0.00 0.00 -0.07 -0.04 0.97 0.86 2dbdA19 VAL 32 HG23 -0.06 -0.02 -0.05 -0.04 0.95 0.77 2dbdA19 ASP 33 H -0.01 0.63 -0.19 -0.55 8.40 8.28 2dbdA19 ASP 33 HA 0.02 0.04 0.41 -0.75 4.63 4.35 2dbdA19 ASP 33 HB2 0.01 0.03 0.12 -0.04 2.71 2.83 2dbdA19 ASP 33 HB3 0.01 -0.01 0.12 -0.04 2.70 2.78 2dbdA19 ASN 34 H 0.01 0.39 -0.16 -0.55 8.53 8.22 2dbdA19 ASN 34 HA 0.04 0.05 0.41 -0.75 4.76 4.50 2dbdA19 ASN 34 HB2 0.01 0.07 0.17 -0.04 2.88 3.08 2dbdA19 ASN 34 HB3 0.05 -0.03 0.03 -0.04 2.79 2.79 2dbdA19 ASN 34 HD21 -0.05 -0.06 0.03 -0.04 7.03 6.90 2dbdA19 ASN 34 HD22 -0.02 -0.08 0.03 -0.04 7.74 7.63 2dbdA19 LEU 35 H 0.05 0.61 -0.23 -0.55 8.37 8.25 2dbdA19 LEU 35 HA 0.12 0.02 0.36 -0.75 4.35 4.10 2dbdA19 LEU 35 HB2 -0.07 0.19 0.14 -0.04 1.64 1.86 2dbdA19 LEU 35 HB3 0.15 -0.15 -0.06 -0.04 1.64 1.54 2dbdA19 LEU 35 HG 0.28 -0.00 0.00 -0.04 1.64 1.88 2dbdA19 LEU 35 HD13 0.04 -0.02 -0.17 -0.04 0.93 0.73 2dbdA19 LEU 35 HD23 0.42 -0.02 -0.07 -0.04 0.89 1.19 2dbdA19 LEU 36 H 0.05 0.41 -0.53 -0.55 8.37 7.76 2dbdA19 LEU 36 HA 0.12 -0.00 0.52 -0.75 4.35 4.23 2dbdA19 LEU 36 HB2 0.05 0.26 0.24 -0.04 1.64 2.14 2dbdA19 LEU 36 HB3 0.06 -0.05 0.02 -0.04 1.64 1.63 2dbdA19 LEU 36 HG 0.09 0.12 0.07 -0.04 1.64 1.89 2dbdA19 LEU 36 HD13 0.06 -0.05 -0.05 -0.04 0.93 0.84 2dbdA19 LEU 36 HD23 0.12 -0.00 -0.01 -0.04 0.89 0.96 2dbdA19 LYS 37 H 0.04 0.38 -0.20 -0.55 8.42 8.09 2dbdA19 LYS 37 HA 0.03 0.05 0.46 -0.75 4.32 4.11 2dbdA19 LYS 37 HB2 0.03 0.03 0.17 -0.04 1.87 2.06 2dbdA19 LYS 37 HB3 0.03 0.05 0.08 -0.04 1.79 1.91 2dbdA19 LYS 37 HG2 0.02 0.00 0.04 -0.04 1.46 1.48 2dbdA19 LYS 37 HG3 0.02 -0.02 0.05 -0.04 1.46 1.47 2dbdA19 LYS 37 HD2 0.02 -0.03 0.00 -0.04 1.69 1.64 2dbdA19 LYS 37 HD3 0.02 -0.00 0.02 -0.04 1.68 1.67 2dbdA19 LYS 37 HE2 0.02 0.00 -0.04 -0.04 2.99 2.93 2dbdA19 LYS 37 HE3 0.02 0.01 -0.05 -0.04 2.99 2.92 2dbdA19 ASN 38 H -0.02 0.32 -0.19 -0.55 8.53 8.09 2dbdA19 ASN 38 HA -0.02 0.12 0.52 -0.75 4.76 4.62 2dbdA19 ASN 38 HB2 -0.61 0.01 0.07 -0.04 2.88 2.32 2dbdA19 ASN 38 HB3 -0.49 -0.02 0.07 -0.04 2.79 2.31 2dbdA19 ASN 38 HD21 -0.00 0.03 -0.03 -0.04 7.03 6.99 2dbdA19 ASN 38 HD22 0.07 -0.03 -0.05 -0.04 7.74 7.69 2dbdA19 ASP 39 H 0.07 0.21 -0.82 -0.55 8.40 7.31 2dbdA19 ASP 39 HA 0.08 0.07 0.25 -0.75 4.63 4.28 2dbdA19 ASP 39 HB2 0.04 0.02 -0.43 -0.04 2.71 2.30 2dbdA19 ASP 39 HB3 0.03 0.02 0.25 -0.04 2.70 2.96 2dbdA19 TYR 40 H 0.25 0.56 -0.02 -0.55 8.29 8.53 2dbdA19 TYR 40 HA -0.02 0.16 0.64 -0.75 4.56 4.59 2dbdA19 TYR 40 HB2 0.01 0.08 0.11 -0.04 3.06 3.22 2dbdA19 TYR 40 HB3 0.16 -0.08 -0.05 -0.04 2.98 2.97 2dbdA19 TYR 40 HD2 -0.08 0.03 -0.31 -0.04 7.15 6.74 2dbdA19 TYR 40 HE2 -0.15 0.04 -0.01 -0.04 6.85 6.69 2dbdA19 PHE 41 H 0.33 0.22 -0.12 -0.55 8.34 8.22 2dbdA19 PHE 41 HA 0.05 0.13 0.86 -0.75 4.62 4.91 2dbdA19 PHE 41 HB2 0.10 -0.01 -0.08 -0.04 3.15 3.12 2dbdA19 PHE 41 HB3 0.06 0.03 -0.10 -0.04 3.06 3.01 2dbdA19 PHE 41 HD2 0.10 -0.03 -0.29 -0.04 7.28 7.02 2dbdA19 PHE 41 HE2 0.05 0.02 -0.13 -0.04 7.38 7.28 2dbdA19 PHE 41 HZ -0.02 0.06 0.01 -0.04 7.32 7.33 2dbdA19 SER 42 H -0.12 0.14 0.10 -0.55 8.46 8.03 2dbdA19 SER 42 HA 0.03 0.24 0.49 -0.75 4.49 4.50 2dbdA19 SER 42 HB2 -0.06 -0.16 0.09 -0.04 3.95 3.77 2dbdA19 SER 42 HB3 -0.02 -0.01 0.16 -0.04 3.93 4.01 2dbdA19 ALA 43 H 0.02 0.23 0.17 -0.55 8.40 8.27 2dbdA19 ALA 43 HA 0.05 0.14 0.39 -0.75 4.34 4.17 2dbdA19 ALA 43 HB3 0.02 0.04 0.08 -0.04 1.41 1.52 2dbdA19 GLU 44 H -0.00 0.06 -0.21 -0.55 8.60 7.90 2dbdA19 GLU 44 HA 0.00 0.17 0.49 -0.75 4.29 4.20 2dbdA19 GLU 44 HB2 -0.03 -0.04 0.05 -0.04 2.09 2.03 2dbdA19 GLU 44 HB3 -0.02 0.08 -0.04 -0.04 1.99 1.97 2dbdA19 GLU 44 HG2 -0.01 0.06 0.00 -0.04 2.34 2.35 2dbdA19 GLU 44 HG3 -0.01 0.06 -0.00 -0.04 2.34 2.35 2dbdA19 ASP 45 H -0.04 0.02 -0.32 -0.55 8.40 7.51 2dbdA19 ASP 45 HA -0.08 0.13 0.43 -0.75 4.63 4.36 2dbdA19 ASP 45 HB2 -0.25 0.01 0.13 -0.04 2.71 2.57 2dbdA19 ASP 45 HB3 -0.67 0.05 -0.02 -0.04 2.70 2.01 2dbdA19 ALA 46 H 0.12 0.56 -0.16 -0.55 8.40 8.38 2dbdA19 ALA 46 HA 0.28 0.02 0.37 -0.75 4.34 4.26 2dbdA19 ALA 46 HB3 0.16 0.04 -0.02 -0.04 1.41 1.55 2dbdA19 GLU 47 H 0.06 0.22 -0.58 -0.55 8.60 7.76 2dbdA19 GLU 47 HA 0.04 0.05 0.38 -0.75 4.29 4.01 2dbdA19 GLU 47 HB2 0.02 0.07 0.17 -0.04 2.09 2.31 2dbdA19 GLU 47 HB3 0.02 -0.01 -0.05 -0.04 1.99 1.92 2dbdA19 GLU 47 HG2 0.03 -0.03 0.02 -0.04 2.34 2.31 2dbdA19 GLU 47 HG3 0.03 0.09 0.06 -0.04 2.34 2.49 2dbdA19 ILE 48 H 0.04 0.32 -0.31 -0.55 8.25 7.75 2dbdA19 ILE 48 HA 0.02 0.07 0.40 -0.75 4.18 3.92 2dbdA19 ILE 48 HB 0.03 0.08 0.09 -0.04 1.89 2.05 2dbdA19 ILE 48 HG12 -0.00 -0.04 0.02 -0.04 1.49 1.42 2dbdA19 ILE 48 HG13 0.01 0.13 0.13 -0.04 1.21 1.43 2dbdA19 ILE 48 HG23 0.01 -0.01 -0.07 -0.04 0.93 0.82 2dbdA19 ILE 48 HD13 -0.03 -0.04 -0.03 -0.04 0.88 0.75 2dbdA19 VAL 49 H 0.09 0.31 -0.23 -0.55 8.24 7.87 2dbdA19 VAL 49 HA 0.06 0.05 0.42 -0.75 4.13 3.91 2dbdA19 VAL 49 HB 0.12 0.03 0.11 -0.04 2.12 2.34 2dbdA19 VAL 49 HG13 0.07 0.02 -0.04 -0.04 0.97 0.98 2dbdA19 VAL 49 HG23 0.24 0.06 -0.04 -0.04 0.95 1.17 2dbdA19 CYS 50 H 0.07 0.53 -0.05 -0.55 8.50 8.50 2dbdA19 CYS 50 HA 0.04 -0.01 0.36 -0.75 4.58 4.21 2dbdA19 CYS 50 HB2 0.05 0.10 0.13 -0.04 2.97 3.21 2dbdA19 CYS 50 HB3 0.03 0.06 -0.05 -0.04 2.97 2.97 2dbdA19 ALA 51 H 0.04 0.23 -0.65 -0.55 8.40 7.47 2dbdA19 ALA 51 HA 0.02 -0.04 0.32 -0.75 4.34 3.88 2dbdA19 ALA 51 HB3 0.02 -0.01 0.08 -0.04 1.41 1.45 2dbdA19 CYS 52 H 0.03 0.34 -0.62 -0.55 8.50 7.71 2dbdA19 CYS 52 HA 0.02 -0.04 0.34 -0.75 4.58 4.14 2dbdA19 CYS 52 HB2 0.03 0.16 0.06 -0.04 2.97 3.17 2dbdA19 CYS 52 HB3 0.02 -0.15 -0.05 -0.04 2.97 2.74 2dbdA19 PRO 53 HA 0.01 0.15 0.52 -0.51 4.44 4.61 2dbdA19 PRO 53 HB2 0.01 -0.02 0.01 -0.04 2.28 2.24 2dbdA19 PRO 53 HB3 0.01 0.05 0.13 -0.04 2.02 2.17 2dbdA19 PRO 53 HG2 0.01 -0.11 0.15 -0.04 2.03 2.03 2dbdA19 PRO 53 HG3 0.01 0.05 0.10 -0.04 2.03 2.15 2dbdA19 PRO 53 HD2 0.01 0.01 0.22 -0.04 3.68 3.88 2dbdA19 PRO 53 HD3 0.01 0.19 0.21 -0.04 3.65 4.02 2dbdA19 THR 54 H 0.01 0.06 0.04 -0.55 8.28 7.84 2dbdA19 THR 54 HA 0.01 0.27 0.89 -0.75 4.39 4.80 2dbdA19 THR 54 HB 0.01 -0.04 0.17 -0.04 4.32 4.41 2dbdA19 THR 54 HG23 0.00 0.01 -0.07 -0.04 1.22 1.12 2dbdA19 GLN 55 H 0.01 0.18 0.17 -0.55 8.47 8.29 2dbdA19 GLN 55 HA 0.02 0.12 0.53 -0.75 4.36 4.28 2dbdA19 GLN 55 HB2 0.01 -0.01 0.22 -0.04 2.15 2.33 2dbdA19 GLN 55 HB3 0.02 0.12 0.11 -0.04 2.02 2.23 2dbdA19 GLN 55 HG2 0.03 0.29 0.14 -0.04 2.40 2.82 2dbdA19 GLN 55 HG3 0.03 -0.13 0.11 -0.04 2.39 2.35 2dbdA19 GLN 55 HE21 0.02 0.01 -0.04 -0.04 6.97 6.91 2dbdA19 GLN 55 HE22 0.01 0.04 -0.00 -0.04 7.69 7.70 2dbdA19 PRO 56 HA 0.01 0.21 0.39 -0.51 4.44 4.54 2dbdA19 PRO 56 HB2 -0.00 -0.01 -0.05 -0.04 2.28 2.18 2dbdA19 PRO 56 HB3 -0.01 0.12 0.07 -0.04 2.02 2.16 2dbdA19 PRO 56 HG2 0.00 0.04 0.07 -0.04 2.03 2.10 2dbdA19 PRO 56 HG3 0.00 0.18 0.11 -0.04 2.03 2.28 2dbdA19 PRO 56 HD2 0.01 -0.03 0.14 -0.04 3.68 3.75 2dbdA19 PRO 56 HD3 0.01 0.16 0.24 -0.04 3.65 4.02 2dbdA19 ASP 57 H 0.01 0.08 -0.77 -0.55 8.40 7.17 2dbdA19 ASP 57 HA 0.01 0.09 0.46 -0.75 4.63 4.43 2dbdA19 ASP 57 HB2 0.01 -0.04 0.01 -0.04 2.71 2.65 2dbdA19 ASP 57 HB3 0.01 0.08 -0.04 -0.04 2.70 2.71 2dbdA19 LYS 58 H 0.02 0.40 -0.17 -0.55 8.42 8.12 2dbdA19 LYS 58 HA 0.04 0.13 0.50 -0.75 4.32 4.23 2dbdA19 LYS 58 HB2 0.03 0.10 0.16 -0.04 1.87 2.12 2dbdA19 LYS 58 HB3 0.04 -0.15 -0.02 -0.04 1.79 1.62 2dbdA19 LYS 58 HG2 0.03 0.27 0.00 -0.04 1.46 1.72 2dbdA19 LYS 58 HG3 0.02 0.17 0.12 -0.04 1.46 1.74 2dbdA19 LYS 58 HD2 0.02 0.10 -0.15 -0.04 1.69 1.62 2dbdA19 LYS 58 HD3 0.03 -0.13 0.06 -0.04 1.68 1.60 2dbdA19 LYS 58 HE2 0.03 -0.17 -0.08 -0.04 2.99 2.73 2dbdA19 LYS 58 HE3 0.03 0.17 -0.03 -0.04 2.99 3.11 2dbdA19 VAL 59 H 0.03 0.43 -0.18 -0.55 8.24 7.97 2dbdA19 VAL 59 HA 0.07 -0.01 0.36 -0.75 4.13 3.80 2dbdA19 VAL 59 HB 0.01 0.12 0.06 -0.04 2.12 2.27 2dbdA19 VAL 59 HG13 0.04 -0.03 -0.18 -0.04 0.97 0.76 2dbdA19 VAL 59 HG23 0.04 0.02 -0.09 -0.04 0.95 0.87 2dbdA19 ARG 60 H 0.01 0.37 -0.28 -0.55 8.46 8.01 2dbdA19 ARG 60 HA -0.00 0.05 0.40 -0.75 4.34 4.04 2dbdA19 ARG 60 HB2 -0.00 0.10 0.12 -0.04 1.90 2.07 2dbdA19 ARG 60 HB3 0.00 0.11 0.05 -0.04 1.80 1.92 2dbdA19 ARG 60 HG2 -0.01 -0.06 0.05 -0.04 1.67 1.61 2dbdA19 ARG 60 HG3 -0.01 -0.00 0.00 -0.04 1.67 1.62 2dbdA19 ARG 60 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.14 2dbdA19 ARG 60 HD3 -0.00 0.04 -0.05 -0.04 3.22 3.16 2dbdA19 LYS 61 H 0.03 0.34 -0.45 -0.55 8.42 7.78 2dbdA19 LYS 61 HA 0.02 0.06 0.47 -0.75 4.32 4.11 2dbdA19 LYS 61 HB2 0.03 0.13 0.11 -0.04 1.87 2.10 2dbdA19 LYS 61 HB3 0.06 0.09 0.16 -0.04 1.79 2.06 2dbdA19 LYS 61 HG2 0.05 0.09 -0.40 -0.04 1.46 1.16 2dbdA19 LYS 61 HG3 0.06 -0.08 -0.23 -0.04 1.46 1.17 2dbdA19 LYS 61 HD2 0.01 -0.04 -0.08 -0.04 1.69 1.55 2dbdA19 LYS 61 HD3 0.01 -0.05 0.04 -0.04 1.68 1.64 2dbdA19 LYS 61 HE2 0.02 0.10 -0.05 -0.04 2.99 3.02 2dbdA19 LYS 61 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.90 2dbdA19 ILE 62 H 0.06 0.58 -0.06 -0.55 8.25 8.28 2dbdA19 ILE 62 HA 0.23 0.01 0.39 -0.75 4.18 4.06 2dbdA19 ILE 62 HB 0.06 0.12 0.11 -0.04 1.89 2.14 2dbdA19 ILE 62 HG12 0.04 -0.09 -0.01 -0.04 1.49 1.40 2dbdA19 ILE 62 HG13 0.09 0.18 0.12 -0.04 1.21 1.56 2dbdA19 ILE 62 HG23 -0.06 -0.03 -0.10 -0.04 0.93 0.71 2dbdA19 ILE 62 HD13 0.08 -0.02 -0.18 -0.04 0.88 0.72 2dbdA19 LEU 63 H -0.03 0.54 -0.20 -0.55 8.37 8.14 2dbdA19 LEU 63 HA -0.29 -0.00 0.36 -0.75 4.35 3.67 2dbdA19 LEU 63 HB2 -0.02 0.11 0.06 -0.04 1.64 1.74 2dbdA19 LEU 63 HB3 -0.03 -0.03 -0.04 -0.04 1.64 1.49 2dbdA19 LEU 63 HG 0.02 0.16 0.09 -0.04 1.64 1.88 2dbdA19 LEU 63 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.83 2dbdA19 LEU 63 HD23 0.07 -0.02 -0.02 -0.04 0.89 0.87 2dbdA19 ASP 64 H -0.02 0.39 -0.38 -0.55 8.40 7.84 2dbdA19 ASP 64 HA -0.02 0.02 0.40 -0.75 4.63 4.27 2dbdA19 ASP 64 HB2 -0.01 0.25 0.18 -0.04 2.71 3.09 2dbdA19 ASP 64 HB3 -0.01 0.05 0.03 -0.04 2.70 2.73 2dbdA19 LEU 65 H -0.00 0.47 -0.27 -0.55 8.37 8.02 2dbdA19 LEU 65 HA -0.07 0.06 0.46 -0.75 4.35 4.04 2dbdA19 LEU 65 HB2 0.08 0.12 0.19 -0.04 1.64 1.98 2dbdA19 LEU 65 HB3 -0.26 -0.08 -0.01 -0.04 1.64 1.25 2dbdA19 LEU 65 HG -0.01 0.15 0.04 -0.04 1.64 1.77 2dbdA19 LEU 65 HD13 0.07 -0.06 -0.05 -0.04 0.93 0.85 2dbdA19 LEU 65 HD23 -0.11 -0.02 0.01 -0.04 0.89 0.73 2dbdA19 VAL 66 H -0.03 0.65 -0.07 -0.55 8.24 8.24 2dbdA19 VAL 66 HA 0.01 -0.01 0.37 -0.75 4.13 3.75 2dbdA19 VAL 66 HB -0.19 0.11 0.04 -0.04 2.12 2.05 2dbdA19 VAL 66 HG13 0.06 -0.02 -0.18 -0.04 0.97 0.79 2dbdA19 VAL 66 HG23 -0.23 -0.01 -0.02 -0.04 0.95 0.64 2dbdA19 GLN 67 H -0.05 0.43 -0.42 -0.55 8.47 7.89 2dbdA19 GLN 67 HA -0.04 -0.05 0.36 -0.75 4.36 3.87 2dbdA19 GLN 67 HB2 -0.03 0.18 0.10 -0.04 2.15 2.35 2dbdA19 GLN 67 HB3 -0.04 -0.06 -0.03 -0.04 2.02 1.85 2dbdA19 GLN 67 HG2 -0.00 -0.11 -0.00 -0.04 2.40 2.25 2dbdA19 GLN 67 HG3 -0.02 0.02 0.03 -0.04 2.39 2.37 2dbdA19 GLN 67 HE21 0.02 -0.10 -0.25 -0.04 6.97 6.60 2dbdA19 GLN 67 HE22 0.01 0.01 -0.27 -0.04 7.69 7.40 2dbdA19 SER 68 H -0.05 0.30 -0.41 -0.55 8.46 7.75 2dbdA19 SER 68 HA -0.05 0.06 0.49 -0.75 4.49 4.23 2dbdA19 SER 68 HB2 -0.07 0.11 0.16 -0.04 3.95 4.11 2dbdA19 SER 68 HB3 -0.05 -0.06 0.04 -0.04 3.93 3.82 2dbdA19 LYS 69 H -0.06 0.33 -0.19 -0.55 8.42 7.95 2dbdA19 LYS 69 HA -0.07 0.02 0.43 -0.75 4.32 3.95 2dbdA19 LYS 69 HB2 -0.02 0.09 0.26 -0.04 1.87 2.16 2dbdA19 LYS 69 HB3 -0.05 -0.10 0.06 -0.04 1.79 1.66 2dbdA19 LYS 69 HG2 -0.13 -0.03 0.05 -0.04 1.46 1.31 2dbdA19 LYS 69 HG3 -0.12 0.27 0.02 -0.04 1.46 1.59 2dbdA19 LYS 69 HD2 0.05 -0.08 -0.01 -0.04 1.69 1.61 2dbdA19 LYS 69 HD3 -0.07 0.09 0.04 -0.04 1.68 1.70 2dbdA19 LYS 69 HE2 -0.37 -0.05 -0.26 -0.04 2.99 2.28 2dbdA19 LYS 69 HE3 -0.42 -0.01 -0.09 -0.04 2.99 2.44 2dbdA19 GLY 70 H -0.02 0.45 0.11 -0.55 8.43 8.42 2dbdA19 GLY 70 HA2 -0.05 0.17 0.25 -0.51 4.01 3.87 2dbdA19 GLY 70 HA3 -0.02 0.08 0.59 -0.51 4.01 4.15 2dbdA19 GLU 71 H 0.02 0.27 0.19 -0.55 8.60 8.53 2dbdA19 GLU 71 HA 0.08 0.06 0.48 -0.75 4.29 4.16 2dbdA19 GLU 71 HB2 0.08 0.06 0.15 -0.04 2.09 2.34 2dbdA19 GLU 71 HB3 0.10 0.03 0.06 -0.04 1.99 2.14 2dbdA19 GLU 71 HG2 0.18 -0.10 0.09 -0.04 2.34 2.47 2dbdA19 GLU 71 HG3 0.18 0.09 0.12 -0.04 2.34 2.69 2dbdA19 GLU 72 H 0.02 0.12 -0.16 -0.55 8.60 8.04 2dbdA19 GLU 72 HA 0.05 0.11 0.40 -0.75 4.29 4.09 2dbdA19 GLU 72 HB2 -0.01 0.00 0.10 -0.04 2.09 2.14 2dbdA19 GLU 72 HB3 -0.06 0.06 -0.04 -0.04 1.99 1.92 2dbdA19 GLU 72 HG2 -0.07 0.07 -0.02 -0.04 2.34 2.28 2dbdA19 GLU 72 HG3 0.03 -0.01 0.07 -0.04 2.34 2.39 2dbdA19 VAL 73 H 0.05 0.15 -0.27 -0.55 8.24 7.61 2dbdA19 VAL 73 HA 0.39 0.11 0.53 -0.75 4.13 4.40 2dbdA19 VAL 73 HB 0.11 0.12 0.07 -0.04 2.12 2.38 2dbdA19 VAL 73 HG13 0.38 0.01 -0.01 -0.04 0.97 1.31 2dbdA19 VAL 73 HG23 -0.08 0.03 -0.02 -0.04 0.95 0.84 2dbdA19 SER 74 H 0.12 0.32 -0.24 -0.55 8.46 8.12 2dbdA19 SER 74 HA 0.20 0.05 0.33 -0.75 4.49 4.32 2dbdA19 SER 74 HB2 0.10 0.20 0.05 -0.04 3.95 4.26 2dbdA19 SER 74 HB3 0.15 0.01 0.03 -0.04 3.93 4.06 2dbdA19 GLU 75 H 0.14 0.41 -0.39 -0.55 8.60 8.22 2dbdA19 GLU 75 HA 0.17 0.08 0.49 -0.75 4.29 4.27 2dbdA19 GLU 75 HB2 -0.16 0.07 0.11 -0.04 2.09 2.08 2dbdA19 GLU 75 HB3 0.13 0.08 0.10 -0.04 1.99 2.26 2dbdA19 GLU 75 HG2 0.16 0.00 -0.08 -0.04 2.34 2.38 2dbdA19 GLU 75 HG3 0.02 -0.02 0.05 -0.04 2.34 2.35 2dbdA19 PHE 76 H 0.40 0.33 -0.10 -0.55 8.34 8.42 2dbdA19 PHE 76 HA 0.13 0.05 0.41 -0.75 4.62 4.46 2dbdA19 PHE 76 HB2 0.24 0.08 0.14 -0.04 3.15 3.57 2dbdA19 PHE 76 HB3 0.26 0.07 0.13 -0.04 3.06 3.48 2dbdA19 PHE 76 HD2 -0.13 0.02 -0.09 -0.04 7.28 7.03 2dbdA19 PHE 76 HE2 -0.24 -0.01 -0.09 -0.04 7.38 7.01 2dbdA19 PHE 76 HZ -0.23 0.03 -0.09 -0.04 7.32 6.99 2dbdA19 PHE 77 H 0.46 0.56 -0.26 -0.55 8.34 8.54 2dbdA19 PHE 77 HA 0.04 0.01 0.39 -0.75 4.62 4.30 2dbdA19 PHE 77 HB2 0.21 0.06 0.06 -0.04 3.15 3.44 2dbdA19 PHE 77 HB3 0.14 0.11 0.04 -0.04 3.06 3.30 2dbdA19 PHE 77 HD2 0.07 0.03 -0.13 -0.04 7.28 7.21 2dbdA19 PHE 77 HE2 -0.01 -0.01 -0.08 -0.04 7.38 7.24 2dbdA19 PHE 77 HZ -0.00 0.01 -0.06 -0.04 7.32 7.22 2dbdA19 LEU 78 H 0.22 0.36 -0.36 -0.55 8.37 8.05 2dbdA19 LEU 78 HA -0.17 0.04 0.50 -0.75 4.35 3.97 2dbdA19 LEU 78 HB2 0.19 0.16 0.21 -0.04 1.64 2.16 2dbdA19 LEU 78 HB3 -0.81 -0.04 -0.01 -0.04 1.64 0.74 2dbdA19 LEU 78 HG 0.19 -0.05 -0.02 -0.04 1.64 1.72 2dbdA19 LEU 78 HD13 0.32 0.00 0.03 -0.04 0.93 1.23 2dbdA19 LEU 78 HD23 -0.25 -0.01 -0.01 -0.04 0.89 0.58 2dbdA19 TYR 79 H 0.09 0.46 -0.23 -0.55 8.29 8.06 2dbdA19 TYR 79 HA -0.01 0.04 0.43 -0.75 4.56 4.27 2dbdA19 TYR 79 HB2 0.05 0.17 0.15 -0.04 3.06 3.39 2dbdA19 TYR 79 HB3 -0.28 0.04 0.08 -0.04 2.98 2.78 2dbdA19 TYR 79 HD2 0.03 -0.03 -0.08 -0.04 7.15 7.03 2dbdA19 TYR 79 HE2 0.02 0.00 -0.01 -0.04 6.85 6.82 2dbdA19 LEU 80 H -0.26 0.51 -0.17 -0.55 8.37 7.91 2dbdA19 LEU 80 HA -0.15 0.01 0.38 -0.75 4.35 3.84 2dbdA19 LEU 80 HB2 -0.37 0.15 0.06 -0.04 1.64 1.44 2dbdA19 LEU 80 HB3 -0.22 -0.06 -0.00 -0.04 1.64 1.31 2dbdA19 LEU 80 HG -0.77 0.14 0.09 -0.04 1.64 1.06 2dbdA19 LEU 80 HD13 -0.31 -0.01 -0.02 -0.04 0.93 0.55 2dbdA19 LEU 80 HD23 -0.28 -0.01 -0.01 -0.04 0.89 0.54 2dbdA19 LEU 81 H -0.30 0.31 -0.53 -0.55 8.37 7.31 2dbdA19 LEU 81 HA -0.25 -0.02 0.31 -0.75 4.35 3.64 2dbdA19 LEU 81 HB2 -0.30 0.34 0.13 -0.04 1.64 1.77 2dbdA19 LEU 81 HB3 -0.14 -0.05 0.05 -0.04 1.64 1.45 2dbdA19 LEU 81 HG -0.42 0.19 0.11 -0.04 1.64 1.48 2dbdA19 LEU 81 HD13 0.06 -0.00 0.01 -0.04 0.93 0.96 2dbdA19 LEU 81 HD23 -0.29 -0.03 0.02 -0.04 0.89 0.55 2dbdA19 GLN 82 H -0.23 0.42 -0.47 -0.55 8.47 7.65 2dbdA19 GLN 82 HA -0.11 0.08 0.61 -0.75 4.36 4.18 2dbdA19 GLN 82 HB2 -0.27 0.16 0.20 -0.04 2.15 2.19 2dbdA19 GLN 82 HB3 -0.13 0.01 0.03 -0.04 2.02 1.89 2dbdA19 GLN 82 HG2 -0.11 -0.04 0.05 -0.04 2.40 2.27 2dbdA19 GLN 82 HG3 -0.17 0.00 0.01 -0.04 2.39 2.19 2dbdA19 GLN 82 HE21 0.06 0.01 -0.07 -0.04 6.97 6.94 2dbdA19 GLN 82 HE22 -0.05 0.03 -0.05 -0.04 7.69 7.58 2dbdA19 GLN 83 H -0.04 0.44 0.11 -0.55 8.47 8.43 2dbdA19 GLN 83 HA 0.00 0.07 0.40 -0.75 4.36 4.07 2dbdA19 GLN 83 HB2 -0.00 0.02 0.12 -0.04 2.15 2.25 2dbdA19 GLN 83 HB3 0.01 -0.01 0.04 -0.04 2.02 2.03 2dbdA19 GLN 83 HG2 0.08 0.00 0.05 -0.04 2.40 2.49 2dbdA19 GLN 83 HG3 0.18 0.07 0.06 -0.04 2.39 2.66 2dbdA19 GLN 83 HE21 0.20 0.01 -0.06 -0.04 6.97 7.08 2dbdA19 GLN 83 HE22 -0.04 -0.00 -0.03 -0.04 7.69 7.57 2dbdA19 LEU 84 H -0.04 0.53 -0.38 -0.55 8.37 7.94 2dbdA19 LEU 84 HA 0.04 0.14 0.75 -0.75 4.35 4.52 2dbdA19 LEU 84 HB2 0.00 0.23 0.01 -0.04 1.64 1.84 2dbdA19 LEU 84 HB3 0.25 -0.12 0.04 -0.04 1.64 1.77 2dbdA19 LEU 84 HG -0.02 0.01 -0.06 -0.04 1.64 1.52 2dbdA19 LEU 84 HD13 0.01 -0.02 -0.11 -0.04 0.93 0.76 2dbdA19 LEU 84 HD23 0.02 0.01 -0.03 -0.04 0.89 0.85 2dbdA19 ALA 85 H -0.01 0.27 -0.53 -0.55 8.40 7.58 2dbdA19 ALA 85 HA 0.06 -0.11 0.41 -0.75 4.34 3.95 2dbdA19 ALA 85 HB3 -0.02 0.01 0.17 -0.04 1.41 1.53 2dbdA19 ASP 86 H 0.03 0.23 -0.67 -0.55 8.40 7.45 2dbdA19 ASP 86 HA 0.02 0.06 0.39 -0.75 4.63 4.35 2dbdA19 ASP 86 HB2 0.01 0.06 0.04 -0.04 2.71 2.78 2dbdA19 ASP 86 HB3 0.00 0.03 -0.07 -0.04 2.70 2.62 2dbdA19 ALA 87 H 0.06 0.51 -0.19 -0.55 8.40 8.23 2dbdA19 ALA 87 HA -0.06 0.10 0.52 -0.75 4.34 4.14 2dbdA19 ALA 87 HB3 -0.16 -0.03 0.09 -0.04 1.41 1.27 2dbdA19 TYR 88 H 0.25 0.21 -0.11 -0.55 8.29 8.09 2dbdA19 TYR 88 HA -0.03 0.16 0.67 -0.75 4.56 4.61 2dbdA19 TYR 88 HB2 -0.03 -0.08 0.18 -0.04 3.06 3.10 2dbdA19 TYR 88 HB3 -0.03 -0.00 0.06 -0.04 2.98 2.96 2dbdA19 TYR 88 HD2 -0.03 0.18 0.01 -0.04 7.15 7.27 2dbdA19 TYR 88 HE2 -0.04 -0.18 0.05 -0.04 6.85 6.65 2dbdA19 VAL 89 H 0.12 0.63 0.17 -0.55 8.24 8.61 2dbdA19 VAL 89 HA 0.02 0.03 0.34 -0.75 4.13 3.77 2dbdA19 VAL 89 HB 0.00 0.22 0.12 -0.04 2.12 2.42 2dbdA19 VAL 89 HG13 -0.00 -0.04 0.13 -0.04 0.97 1.02 2dbdA19 VAL 89 HG23 0.00 0.01 -0.31 -0.04 0.95 0.61 2dbdA19 ASP 90 H 0.05 -0.10 -0.38 -0.55 8.40 7.42 2dbdA19 ASP 90 HA -0.10 0.27 0.95 -0.75 4.63 4.99 2dbdA19 ASP 90 HB2 -0.01 0.15 -0.08 -0.04 2.71 2.72 2dbdA19 ASP 90 HB3 -0.16 -0.04 -0.07 -0.04 2.70 2.39 2dbdA19 LEU 91 H -0.03 -0.00 0.06 -0.55 8.37 7.86 2dbdA19 LEU 91 HA 0.01 0.20 0.71 -0.75 4.35 4.52 2dbdA19 LEU 91 HB2 -0.06 0.02 0.13 -0.04 1.64 1.68 2dbdA19 LEU 91 HB3 0.16 0.02 0.20 -0.04 1.64 1.98 2dbdA19 LEU 91 HG -0.05 -0.02 -0.16 -0.04 1.64 1.38 2dbdA19 LEU 91 HD13 -0.29 0.00 -0.03 -0.04 0.93 0.57 2dbdA19 LEU 91 HD23 -0.00 0.01 0.01 -0.04 0.89 0.87 2dbdA19 ARG 92 H -0.01 0.19 -0.70 -0.55 8.46 7.39 2dbdA19 ARG 92 HA 0.01 0.14 0.61 -0.75 4.34 4.34 2dbdA19 ARG 92 HB2 0.00 0.01 -0.07 -0.04 1.90 1.80 2dbdA19 ARG 92 HB3 0.01 0.08 -0.05 -0.04 1.80 1.79 2dbdA19 ARG 92 HG2 -0.01 -0.03 0.03 -0.04 1.67 1.62 2dbdA19 ARG 92 HG3 0.00 0.04 -0.06 -0.04 1.67 1.61 2dbdA19 ARG 92 HD2 -0.00 -0.04 -0.10 -0.04 3.22 3.05 2dbdA19 ARG 92 HD3 -0.00 0.02 -0.04 -0.04 3.22 3.15 2dbdA19 PRO 93 HA 0.04 0.09 0.33 -0.51 4.44 4.39 2dbdA19 PRO 93 HB2 0.08 0.06 -0.05 -0.04 2.28 2.33 2dbdA19 PRO 93 HB3 0.05 0.06 0.07 -0.04 2.02 2.15 2dbdA19 PRO 93 HG2 -0.01 0.13 0.06 -0.04 2.03 2.18 2dbdA19 PRO 93 HG3 0.01 0.06 0.06 -0.04 2.03 2.12 2dbdA19 PRO 93 HD2 -0.00 0.26 -0.06 -0.04 3.68 3.83 2dbdA19 PRO 93 HD3 -0.00 0.14 0.04 -0.04 3.65 3.78 2dbdA19 TRP 94 H 0.23 0.11 -0.64 -0.55 7.97 7.12 2dbdA19 TRP 94 HA 0.01 0.10 0.43 -0.75 4.62 4.40 2dbdA19 TRP 94 HB2 0.04 0.02 0.01 -0.04 3.23 3.26 2dbdA19 TRP 94 HB3 -0.01 0.10 -0.04 -0.04 3.23 3.23 2dbdA19 TRP 94 HD1 0.02 -0.00 0.05 -0.04 7.22 7.25 2dbdA19 TRP 94 HE1 0.02 0.00 0.01 -0.04 10.20 10.19 2dbdA19 TRP 94 HE3 -0.06 0.03 -0.03 -0.04 7.59 7.49 2dbdA19 TRP 94 HZ2 0.03 0.17 0.04 -0.04 7.44 7.64 2dbdA19 TRP 94 HZ3 -0.07 -0.02 -0.03 -0.04 7.13 6.98 2dbdA19 TRP 94 HH2 0.03 -0.01 -0.13 -0.04 7.19 7.04 2dbdA19 LEU 95 H 0.06 0.29 -0.29 -0.55 8.37 7.88 2dbdA19 LEU 95 HA -0.36 0.04 0.45 -0.75 4.35 3.73 2dbdA19 LEU 95 HB2 -0.05 0.14 0.23 -0.04 1.64 1.91 2dbdA19 LEU 95 HB3 -0.11 -0.08 0.04 -0.04 1.64 1.45 2dbdA19 LEU 95 HG -0.02 0.18 0.16 -0.04 1.64 1.91 2dbdA19 LEU 95 HD13 -0.07 -0.01 0.01 -0.04 0.93 0.82 2dbdA19 LEU 95 HD23 -0.33 -0.03 -0.01 -0.04 0.89 0.47 2dbdA19 LEU 96 H -0.03 0.45 -0.05 -0.55 8.37 8.20 2dbdA19 LEU 96 HA -0.03 0.03 0.35 -0.75 4.35 3.95 2dbdA19 LEU 96 HB2 0.00 0.04 0.04 -0.04 1.64 1.68 2dbdA19 LEU 96 HB3 -0.01 0.03 -0.01 -0.04 1.64 1.61 2dbdA19 LEU 96 HG -0.01 -0.00 0.02 -0.04 1.64 1.60 2dbdA19 LEU 96 HD13 -0.00 -0.01 -0.05 -0.04 0.93 0.83 2dbdA19 LEU 96 HD23 -0.02 0.01 0.00 -0.04 0.89 0.84 2dbdA19 GLU 97 H -0.03 0.20 -0.60 -0.55 8.60 7.63 2dbdA19 GLU 97 HA -0.00 0.03 0.37 -0.75 4.29 3.94 2dbdA19 GLU 97 HB2 0.06 0.18 0.22 -0.04 2.09 2.52 2dbdA19 GLU 97 HB3 0.02 -0.02 0.08 -0.04 1.99 2.02 2dbdA19 GLU 97 HG2 0.11 -0.06 -0.00 -0.04 2.34 2.35 2dbdA19 GLU 97 HG3 0.04 -0.01 -0.01 -0.04 2.34 2.33 2dbdA19 ILE 98 H -0.21 0.40 0.01 -0.55 8.25 7.90 2dbdA19 ILE 98 HA -0.08 0.03 0.39 -0.75 4.18 3.76 2dbdA19 ILE 98 HB -0.16 -0.02 -0.01 -0.04 1.89 1.66 2dbdA19 ILE 98 HG12 -0.59 0.29 0.20 -0.04 1.49 1.35 2dbdA19 ILE 98 HG13 -0.22 -0.03 -0.10 -0.04 1.21 0.83 2dbdA19 ILE 98 HG23 -0.25 -0.01 0.05 -0.04 0.93 0.68 2dbdA19 ILE 98 HD13 -0.59 -0.03 -0.04 -0.04 0.88 0.18 2dbdA19 GLY 99 H -0.11 0.41 -0.38 -0.55 8.43 7.80 2dbdA19 GLY 99 HA2 -0.05 0.00 0.21 -0.51 4.01 3.67 2dbdA19 GLY 99 HA3 -0.05 0.11 0.43 -0.51 4.01 3.99 2dbdA19 PHE 100 H 0.02 0.26 0.05 -0.55 8.34 8.12 2dbdA19 PHE 100 HA -0.12 0.08 0.34 -0.75 4.62 4.16 2dbdA19 PHE 100 HB2 -0.23 -0.00 0.10 -0.04 3.15 2.97 2dbdA19 PHE 100 HB3 -0.18 -0.02 0.01 -0.04 3.06 2.82 2dbdA19 PHE 100 HD2 -0.21 0.01 -0.07 -0.04 7.28 6.96 2dbdA19 PHE 100 HE2 -0.16 -0.04 -0.04 -0.04 7.38 7.10 2dbdA19 PHE 100 HZ 0.04 0.06 -0.02 -0.04 7.32 7.36 2dbdA19 SER 101 H 0.00 0.06 -0.25 -0.55 8.46 7.73 2dbdA19 SER 101 HA -0.13 0.17 0.92 -0.75 4.49 4.69 2dbdA19 SER 101 HB2 -0.05 0.09 0.01 -0.04 3.95 3.96 2dbdA19 SER 101 HB3 -0.05 -0.04 -0.05 -0.04 3.93 3.75 2dbdA19 SER 102 H -0.09 0.15 -0.00 -0.55 8.46 7.97 2dbdA19 SER 102 HA -0.04 0.16 0.66 -0.75 4.49 4.52 2dbdA19 SER 102 HB2 -0.04 -0.12 0.12 -0.04 3.95 3.88 2dbdA19 SER 102 HB3 -0.06 0.13 0.01 -0.04 3.93 3.97 2dbdA19 GLY 103 H -0.03 0.04 0.07 -0.55 8.43 7.97 2dbdA19 GLY 103 HA2 -0.02 -0.02 0.38 -0.51 4.01 3.84 2dbdA19 GLY 103 HA3 -0.02 0.21 0.76 -0.51 4.01 4.44 2dbdA19 PRO 104 HA -0.01 0.04 0.46 -0.51 4.44 4.42 2dbdA19 PRO 104 HB2 -0.01 0.11 -0.02 -0.04 2.28 2.33 2dbdA19 PRO 104 HB3 -0.01 0.01 0.11 -0.04 2.02 2.09 2dbdA19 PRO 104 HG2 -0.01 0.05 -0.04 -0.04 2.03 2.00 2dbdA19 PRO 104 HG3 -0.01 0.03 0.05 -0.04 2.03 2.06 2dbdA19 PRO 104 HD2 -0.01 0.11 0.19 -0.04 3.68 3.93 2dbdA19 PRO 104 HD3 -0.01 0.08 0.17 -0.04 3.65 3.85 2dbdA19 SER 105 H -0.01 0.01 0.18 -0.55 8.46 8.10 2dbdA19 SER 105 HA -0.00 0.25 0.86 -0.75 4.49 4.84 2dbdA19 SER 105 HB2 -0.01 -0.04 0.11 -0.04 3.95 3.97 2dbdA19 SER 105 HB3 -0.00 -0.02 -0.04 -0.04 3.93 3.83 2dbdA19 SER 106 H -0.00 -0.02 0.15 -0.55 8.46 8.04 2dbdA19 SER 106 HA -0.00 0.14 0.80 -0.75 4.49 4.67 2dbdA19 SER 106 HB2 -0.00 -0.03 0.09 -0.04 3.95 3.96 2dbdA19 SER 106 HB3 -0.00 0.05 0.02 -0.04 3.93 3.96 2dbdA19 GLY 107 H -0.00 0.12 0.05 -0.55 8.43 8.05 2dbdA19 GLY 107 HA2 -0.00 0.25 0.71 -0.51 4.01 4.46 2dbdA19 GLY 107 HA3 -0.00 0.08 0.12 -0.51 4.01 3.69