============================================================================= 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. PHE 11 1.000 5.843 6.885 0.855 -99.200 -91.000 PHE 26 1.000 6.127 0.932 2.377 -99.200 -91.000 TRP 27 1.040 6.093 -4.311 -4.567 -99.200 -91.000 TRP6 27 1.020 7.104 -5.623 -6.299 -99.200 -91.000 TRP 30 1.040 13.061 -9.712 -1.831 -99.200 -91.000 TRP6 30 1.020 12.158 -9.294 0.352 -99.200 -91.000 TYR 48 0.840 -11.426 -0.244 -1.891 -99.200 -91.000 TYR 69 0.840 6.496 6.703 6.361 -99.200 -91.000 PHE 80 1.000 1.607 6.566 4.203 -99.200 -91.000 TYR 105 0.840 -8.336 2.274 11.040 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dbyA14 MET 1 HA -0.05 -0.10 0.14 -0.75 4.52 3.76 1dbyA14 MET 1 HB2 -0.05 -0.03 -0.02 -0.04 2.15 2.01 1dbyA14 MET 1 HB3 -0.06 -0.04 0.02 -0.04 2.03 1.91 1dbyA14 MET 1 HG2 -0.09 -0.01 0.03 -0.04 2.63 2.52 1dbyA14 MET 1 HG3 -0.06 -0.01 -0.07 -0.04 2.56 2.38 1dbyA14 MET 1 HE3 -0.06 -0.00 -0.00 -0.04 2.10 1.99 1dbyA14 GLU 2 H -0.04 0.05 -0.04 -0.55 8.60 8.03 1dbyA14 GLU 2 HA -0.03 -0.05 0.34 -0.75 4.29 3.80 1dbyA14 GLU 2 HB2 -0.04 0.23 0.31 -0.04 2.09 2.56 1dbyA14 GLU 2 HB3 -0.03 -0.04 0.05 -0.04 1.99 1.93 1dbyA14 GLU 2 HG2 -0.03 -0.04 -0.05 -0.04 2.34 2.19 1dbyA14 GLU 2 HG3 -0.04 -0.08 -0.44 -0.04 2.34 1.74 1dbyA14 ALA 3 H -0.05 0.60 0.07 -0.55 8.40 8.48 1dbyA14 ALA 3 HA -0.02 0.09 0.67 -0.75 4.34 4.32 1dbyA14 ALA 3 HB3 -0.05 0.00 -0.10 -0.04 1.41 1.22 1dbyA14 GLY 4 H -0.03 0.56 0.27 -0.55 8.43 8.67 1dbyA14 GLY 4 HA2 -0.04 0.08 0.38 -0.51 4.01 3.92 1dbyA14 GLY 4 HA3 -0.03 -0.04 0.31 -0.51 4.01 3.74 1dbyA14 ALA 5 H -0.02 0.30 0.18 -0.55 8.40 8.31 1dbyA14 ALA 5 HA -0.01 0.12 0.78 -0.75 4.34 4.48 1dbyA14 ALA 5 HB3 0.01 0.02 0.05 -0.04 1.41 1.45 1dbyA14 VAL 6 H 0.07 0.78 0.27 -0.55 8.24 8.81 1dbyA14 VAL 6 HA 0.02 0.15 0.77 -0.75 4.13 4.31 1dbyA14 VAL 6 HB 0.04 -0.09 -0.05 -0.04 2.12 1.98 1dbyA14 VAL 6 HG13 -0.02 0.03 -0.36 -0.04 0.97 0.58 1dbyA14 VAL 6 HG23 -0.01 -0.02 -0.38 -0.04 0.95 0.50 1dbyA14 ASN 7 H 0.03 0.16 0.18 -0.55 8.53 8.35 1dbyA14 ASN 7 HA -0.03 0.17 0.68 -0.75 4.76 4.82 1dbyA14 ASN 7 HB2 0.01 -0.04 0.04 -0.04 2.88 2.85 1dbyA14 ASN 7 HB3 -0.00 -0.03 0.16 -0.04 2.79 2.87 1dbyA14 ASN 7 HD21 -0.03 -0.06 0.03 -0.04 7.03 6.92 1dbyA14 ASN 7 HD22 -0.00 0.03 0.02 -0.04 7.74 7.75 1dbyA14 ASP 8 H -0.03 0.23 0.19 -0.55 8.40 8.25 1dbyA14 ASP 8 HA -0.08 0.09 0.35 -0.75 4.63 4.24 1dbyA14 ASP 8 HB2 -0.01 0.07 0.09 -0.04 2.71 2.81 1dbyA14 ASP 8 HB3 -0.03 -0.06 0.20 -0.04 2.70 2.76 1dbyA14 ASP 9 H 0.02 0.06 -0.12 -0.55 8.40 7.81 1dbyA14 ASP 9 HA 0.04 0.15 0.47 -0.75 4.63 4.55 1dbyA14 ASP 9 HB2 0.02 0.06 0.11 -0.04 2.71 2.86 1dbyA14 ASP 9 HB3 0.02 -0.11 0.14 -0.04 2.70 2.71 1dbyA14 THR 10 H 0.03 0.06 -0.02 -0.55 8.28 7.81 1dbyA14 THR 10 HA 0.01 0.09 0.30 -0.75 4.39 4.04 1dbyA14 THR 10 HB 0.00 0.13 0.06 -0.04 4.32 4.47 1dbyA14 THR 10 HG23 0.01 0.03 0.06 -0.04 1.22 1.28 1dbyA14 PHE 11 H 0.14 0.56 -0.35 -0.55 8.34 8.13 1dbyA14 PHE 11 HA -0.13 -0.01 0.29 -0.75 4.62 4.01 1dbyA14 PHE 11 HB2 -0.10 0.00 -0.06 -0.04 3.15 2.95 1dbyA14 PHE 11 HB3 -0.06 0.25 0.04 -0.04 3.06 3.25 1dbyA14 PHE 11 HD2 -0.15 -0.00 -0.15 -0.04 7.28 6.94 1dbyA14 PHE 11 HE2 -0.11 0.05 -0.12 -0.04 7.38 7.15 1dbyA14 PHE 11 HZ -0.88 0.08 -0.13 -0.04 7.32 6.35 1dbyA14 LYS 12 H 0.15 0.51 -0.25 -0.55 8.42 8.27 1dbyA14 LYS 12 HA -0.07 0.01 0.47 -0.75 4.32 3.97 1dbyA14 LYS 12 HB2 0.03 0.05 0.19 -0.04 1.87 2.11 1dbyA14 LYS 12 HB3 0.01 -0.00 0.04 -0.04 1.79 1.80 1dbyA14 LYS 12 HG2 0.18 -0.05 0.08 -0.04 1.46 1.63 1dbyA14 LYS 12 HG3 0.13 0.19 0.23 -0.04 1.46 1.96 1dbyA14 LYS 12 HD2 0.08 -0.03 0.04 -0.04 1.69 1.74 1dbyA14 LYS 12 HD3 0.05 -0.01 0.05 -0.04 1.68 1.72 1dbyA14 LYS 12 HE2 0.05 -0.00 0.02 -0.04 2.99 3.01 1dbyA14 LYS 12 HE3 0.10 0.00 0.02 -0.04 2.99 3.07 1dbyA14 ASN 13 H -0.02 0.18 -0.05 -0.55 8.53 8.09 1dbyA14 ASN 13 HA -0.05 0.06 0.34 -0.75 4.76 4.36 1dbyA14 ASN 13 HB2 -0.03 0.02 0.06 -0.04 2.88 2.90 1dbyA14 ASN 13 HB3 -0.03 0.04 0.04 -0.04 2.79 2.80 1dbyA14 ASN 13 HD21 -0.01 0.02 -0.06 -0.04 7.03 6.94 1dbyA14 ASN 13 HD22 -0.00 -0.01 -0.01 -0.04 7.74 7.67 1dbyA14 VAL 14 H -0.10 0.43 -0.35 -0.55 8.24 7.67 1dbyA14 VAL 14 HA -0.08 0.15 0.47 -0.75 4.13 3.91 1dbyA14 VAL 14 HB -0.10 -0.09 -0.11 -0.04 2.12 1.78 1dbyA14 VAL 14 HG13 -0.07 -0.00 -0.22 -0.04 0.97 0.64 1dbyA14 VAL 14 HG23 -0.04 -0.01 -0.10 -0.04 0.95 0.76 1dbyA14 VAL 15 H -0.36 0.43 0.03 -0.55 8.24 7.79 1dbyA14 VAL 15 HA -0.32 0.13 0.49 -0.75 4.13 3.67 1dbyA14 VAL 15 HB -1.67 0.05 0.06 -0.04 2.12 0.51 1dbyA14 VAL 15 HG13 -1.14 -0.01 -0.21 -0.04 0.97 -0.43 1dbyA14 VAL 15 HG23 -0.31 -0.04 -0.14 -0.04 0.95 0.42 1dbyA14 LEU 16 H -0.55 0.40 0.19 -0.55 8.37 7.87 1dbyA14 LEU 16 HA -0.25 0.08 0.53 -0.75 4.35 3.96 1dbyA14 LEU 16 HB2 -0.13 0.07 0.27 -0.04 1.64 1.81 1dbyA14 LEU 16 HB3 -0.07 -0.02 0.10 -0.04 1.64 1.61 1dbyA14 LEU 16 HG -0.54 -0.03 -0.03 -0.04 1.64 0.99 1dbyA14 LEU 16 HD13 0.14 -0.02 0.01 -0.04 0.93 1.02 1dbyA14 LEU 16 HD23 -0.11 0.01 -0.03 -0.04 0.89 0.72 1dbyA14 GLU 17 H -0.13 0.70 0.01 -0.55 8.60 8.63 1dbyA14 GLU 17 HA -0.04 0.04 0.32 -0.75 4.29 3.85 1dbyA14 GLU 17 HB2 -0.06 0.13 0.15 -0.04 2.09 2.27 1dbyA14 GLU 17 HB3 -0.03 -0.03 0.14 -0.04 1.99 2.02 1dbyA14 GLU 17 HG2 -0.02 -0.01 -0.04 -0.04 2.34 2.22 1dbyA14 GLU 17 HG3 -0.05 0.00 -0.05 -0.04 2.34 2.21 1dbyA14 SER 18 H -0.07 0.46 -0.36 -0.55 8.46 7.95 1dbyA14 SER 18 HA -0.05 0.09 0.49 -0.75 4.49 4.26 1dbyA14 SER 18 HB2 -0.04 0.29 -0.08 -0.04 3.95 4.08 1dbyA14 SER 18 HB3 -0.09 0.15 -0.11 -0.04 3.93 3.84 1dbyA14 SER 19 H -0.03 0.09 0.15 -0.55 8.46 8.13 1dbyA14 SER 19 HA -0.01 0.11 0.71 -0.75 4.49 4.54 1dbyA14 SER 19 HB2 -0.01 0.01 0.05 -0.04 3.95 3.96 1dbyA14 SER 19 HB3 -0.01 0.01 0.08 -0.04 3.93 3.96 1dbyA14 VAL 20 H -0.01 -0.03 0.14 -0.55 8.24 7.78 1dbyA14 VAL 20 HA -0.01 0.13 0.57 -0.75 4.13 4.06 1dbyA14 VAL 20 HB -0.01 0.20 -0.02 -0.04 2.12 2.25 1dbyA14 VAL 20 HG13 -0.00 -0.01 0.03 -0.04 0.97 0.95 1dbyA14 VAL 20 HG23 -0.01 -0.02 -0.00 -0.04 0.95 0.87 1dbyA14 PRO 21 HA -0.00 0.10 0.66 -0.51 4.44 4.69 1dbyA14 PRO 21 HB2 -0.06 0.02 0.04 -0.04 2.28 2.24 1dbyA14 PRO 21 HB3 -0.04 0.02 0.14 -0.04 2.02 2.10 1dbyA14 PRO 21 HG2 -0.03 0.07 0.09 -0.04 2.03 2.12 1dbyA14 PRO 21 HG3 -0.01 0.02 0.10 -0.04 2.03 2.09 1dbyA14 PRO 21 HD2 -0.02 0.29 0.23 -0.04 3.68 4.14 1dbyA14 PRO 21 HD3 -0.01 0.10 0.21 -0.04 3.65 3.91 1dbyA14 VAL 22 H 0.01 0.74 0.43 -0.55 8.24 8.87 1dbyA14 VAL 22 HA -0.02 0.07 0.88 -0.75 4.13 4.30 1dbyA14 VAL 22 HB 0.05 -0.13 0.03 -0.04 2.12 2.03 1dbyA14 VAL 22 HG13 -0.05 -0.02 -0.18 -0.04 0.97 0.68 1dbyA14 VAL 22 HG23 -0.05 0.06 -0.17 -0.04 0.95 0.74 1dbyA14 LEU 23 H 0.00 0.81 0.07 -0.55 8.37 8.70 1dbyA14 LEU 23 HA 0.04 0.20 0.86 -0.75 4.35 4.70 1dbyA14 LEU 23 HB2 -0.04 0.03 -0.15 -0.04 1.64 1.44 1dbyA14 LEU 23 HB3 0.01 -0.03 0.07 -0.04 1.64 1.64 1dbyA14 LEU 23 HG 0.02 0.04 -0.13 -0.04 1.64 1.52 1dbyA14 LEU 23 HD13 0.01 -0.00 -0.12 -0.04 0.93 0.78 1dbyA14 LEU 23 HD23 0.04 -0.02 -0.23 -0.04 0.89 0.64 1dbyA14 VAL 24 H 0.16 0.77 0.18 -0.55 8.24 8.80 1dbyA14 VAL 24 HA 0.02 0.13 0.65 -0.75 4.13 4.18 1dbyA14 VAL 24 HB 0.00 0.01 -0.19 -0.04 2.12 1.90 1dbyA14 VAL 24 HG13 0.30 0.01 -0.09 -0.04 0.97 1.15 1dbyA14 VAL 24 HG23 -0.14 -0.05 -0.30 -0.04 0.95 0.42 1dbyA14 ASP 25 H 0.03 0.74 0.25 -0.55 8.40 8.88 1dbyA14 ASP 25 HA 0.17 0.08 0.76 -0.75 4.63 4.89 1dbyA14 ASP 25 HB2 0.05 0.05 0.04 -0.04 2.71 2.81 1dbyA14 ASP 25 HB3 0.02 0.04 0.22 -0.04 2.70 2.94 1dbyA14 PHE 26 H 0.42 0.74 0.29 -0.55 8.34 9.24 1dbyA14 PHE 26 HA 0.09 0.12 0.83 -0.75 4.62 4.90 1dbyA14 PHE 26 HB2 0.04 0.10 0.34 -0.04 3.15 3.59 1dbyA14 PHE 26 HB3 -0.01 -0.02 0.10 -0.04 3.06 3.09 1dbyA14 PHE 26 HD2 0.02 0.10 0.03 -0.04 7.28 7.40 1dbyA14 PHE 26 HE2 0.02 -0.04 -0.14 -0.04 7.38 7.18 1dbyA14 PHE 26 HZ -0.30 0.00 -0.16 -0.04 7.32 6.81 1dbyA14 TRP 27 H 0.04 0.65 0.32 -0.55 7.97 8.43 1dbyA14 TRP 27 HA -0.14 0.11 0.75 -0.75 4.62 4.59 1dbyA14 TRP 27 HB2 -0.15 -0.05 0.05 -0.04 3.23 3.03 1dbyA14 TRP 27 HB3 -0.09 0.06 -0.18 -0.04 3.23 2.98 1dbyA14 TRP 27 HD1 -0.13 0.17 -0.19 -0.04 7.22 7.02 1dbyA14 TRP 27 HE1 -0.11 0.06 -0.46 -0.04 10.20 9.66 1dbyA14 TRP 27 HE3 -0.18 0.11 -0.40 -0.04 7.59 7.09 1dbyA14 TRP 27 HZ2 -0.07 0.01 -0.07 -0.04 7.44 7.27 1dbyA14 TRP 27 HZ3 -0.11 0.02 -0.19 -0.04 7.13 6.81 1dbyA14 TRP 27 HH2 -0.07 0.03 -0.06 -0.04 7.19 7.05 1dbyA14 ALA 28 H -0.06 0.36 0.13 -0.55 8.40 8.29 1dbyA14 ALA 28 HA -1.57 0.05 0.28 -0.75 4.34 2.34 1dbyA14 ALA 28 HB3 -1.85 0.05 -0.02 -0.04 1.41 -0.45 1dbyA14 PRO 29 HA 0.28 0.15 0.36 -0.51 4.44 4.73 1dbyA14 PRO 29 HB2 0.07 0.05 0.01 -0.04 2.28 2.37 1dbyA14 PRO 29 HB3 0.16 0.10 0.08 -0.04 2.02 2.32 1dbyA14 PRO 29 HG2 -0.04 0.07 0.06 -0.04 2.03 2.08 1dbyA14 PRO 29 HG3 0.05 0.09 0.05 -0.04 2.03 2.18 1dbyA14 PRO 29 HD2 -0.51 0.09 0.17 -0.04 3.68 3.39 1dbyA14 PRO 29 HD3 -1.05 0.09 0.14 -0.04 3.65 2.80 1dbyA14 TRP 30 H -0.31 0.09 -0.19 -0.55 7.97 7.01 1dbyA14 TRP 30 HA 0.03 0.12 0.39 -0.75 4.62 4.42 1dbyA14 TRP 30 HB2 0.00 0.04 0.06 -0.04 3.23 3.29 1dbyA14 TRP 30 HB3 -0.00 0.02 0.06 -0.04 3.23 3.27 1dbyA14 TRP 30 HD1 -0.05 0.01 0.01 -0.04 7.22 7.14 1dbyA14 TRP 30 HE1 -0.09 0.02 -0.01 -0.04 10.20 10.07 1dbyA14 TRP 30 HE3 0.01 -0.02 -0.39 -0.04 7.59 7.14 1dbyA14 TRP 30 HZ2 -0.07 0.19 0.01 -0.04 7.44 7.53 1dbyA14 TRP 30 HZ3 0.01 0.01 -0.07 -0.04 7.13 7.03 1dbyA14 TRP 30 HH2 -0.02 0.03 -0.06 -0.04 7.19 7.10 1dbyA14 CYS 31 H -0.40 0.31 -0.75 -0.55 8.50 7.11 1dbyA14 CYS 31 HA 0.17 0.10 0.39 -0.75 4.58 4.49 1dbyA14 CYS 31 HB2 -0.63 -0.01 -0.01 -0.04 2.97 2.28 1dbyA14 CYS 31 HB3 -0.14 0.06 0.23 -0.04 2.97 3.09 1dbyA14 GLY 32 H 0.16 0.50 0.29 -0.55 8.43 8.83 1dbyA14 GLY 32 HA2 0.08 0.06 0.33 -0.51 4.01 3.98 1dbyA14 GLY 32 HA3 0.08 0.07 0.36 -0.51 4.01 4.02 1dbyA14 PRO 33 HA 0.04 0.08 0.40 -0.51 4.44 4.45 1dbyA14 PRO 33 HB2 0.06 0.02 0.07 -0.04 2.28 2.38 1dbyA14 PRO 33 HB3 0.04 0.05 0.10 -0.04 2.02 2.17 1dbyA14 PRO 33 HG2 0.07 0.10 0.12 -0.04 2.03 2.28 1dbyA14 PRO 33 HG3 0.06 0.06 0.11 -0.04 2.03 2.22 1dbyA14 PRO 33 HD2 0.09 0.04 -0.07 -0.04 3.68 3.71 1dbyA14 PRO 33 HD3 0.08 0.12 0.16 -0.04 3.65 3.97 1dbyA14 CYS 34 H 0.05 0.19 -0.28 -0.55 8.50 7.91 1dbyA14 CYS 34 HA 0.05 0.02 0.33 -0.75 4.58 4.22 1dbyA14 CYS 34 HB2 0.13 0.17 0.09 -0.04 2.97 3.32 1dbyA14 CYS 34 HB3 0.15 -0.03 0.03 -0.04 2.97 3.09 1dbyA14 ARG 35 H 0.06 0.65 -0.13 -0.55 8.46 8.49 1dbyA14 ARG 35 HA 0.00 -0.02 0.37 -0.75 4.34 3.94 1dbyA14 ARG 35 HB2 0.07 0.09 -0.01 -0.04 1.90 2.01 1dbyA14 ARG 35 HB3 0.04 0.08 0.12 -0.04 1.80 1.99 1dbyA14 ARG 35 HG2 0.02 -0.02 -0.06 -0.04 1.67 1.57 1dbyA14 ARG 35 HG3 0.06 -0.05 0.03 -0.04 1.67 1.67 1dbyA14 ARG 35 HD2 0.04 -0.02 -0.03 -0.04 3.22 3.17 1dbyA14 ARG 35 HD3 0.05 -0.05 -0.02 -0.04 3.22 3.16 1dbyA14 ILE 36 H 0.02 0.54 -0.05 -0.55 8.25 8.21 1dbyA14 ILE 36 HA -0.00 0.06 0.49 -0.75 4.18 3.97 1dbyA14 ILE 36 HB 0.01 -0.04 0.07 -0.04 1.89 1.88 1dbyA14 ILE 36 HG12 0.03 0.08 0.19 -0.04 1.49 1.74 1dbyA14 ILE 36 HG13 0.01 0.02 0.06 -0.04 1.21 1.26 1dbyA14 ILE 36 HG23 0.02 0.02 0.03 -0.04 0.93 0.96 1dbyA14 ILE 36 HD13 0.02 -0.03 -0.00 -0.04 0.88 0.83 1dbyA14 ILE 37 H 0.00 0.57 -0.04 -0.55 8.25 8.23 1dbyA14 ILE 37 HA -0.01 0.03 0.66 -0.75 4.18 4.10 1dbyA14 ILE 37 HB -0.00 -0.11 0.09 -0.04 1.89 1.83 1dbyA14 ILE 37 HG12 0.01 0.17 0.16 -0.04 1.49 1.79 1dbyA14 ILE 37 HG13 -0.02 0.01 -0.12 -0.04 1.21 1.04 1dbyA14 ILE 37 HG23 0.01 0.04 0.01 -0.04 0.93 0.95 1dbyA14 ILE 37 HD13 0.03 -0.02 -0.08 -0.04 0.88 0.76 1dbyA14 ALA 38 H -0.06 0.68 -0.11 -0.55 8.40 8.36 1dbyA14 ALA 38 HA -0.15 -0.06 0.30 -0.75 4.34 3.67 1dbyA14 ALA 38 HB3 -0.21 0.05 0.09 -0.04 1.41 1.29 1dbyA14 PRO 39 HA -0.08 0.08 0.44 -0.51 4.44 4.38 1dbyA14 PRO 39 HB2 -0.04 0.02 0.00 -0.04 2.28 2.23 1dbyA14 PRO 39 HB3 -0.05 0.00 0.09 -0.04 2.02 2.03 1dbyA14 PRO 39 HG2 -0.03 0.05 0.08 -0.04 2.03 2.08 1dbyA14 PRO 39 HG3 -0.05 0.00 0.07 -0.04 2.03 2.00 1dbyA14 PRO 39 HD2 -0.04 0.17 -0.29 -0.04 3.68 3.47 1dbyA14 PRO 39 HD3 -0.06 0.33 -0.07 -0.04 3.65 3.81 1dbyA14 VAL 40 H -0.04 0.48 -0.17 -0.55 8.24 7.96 1dbyA14 VAL 40 HA -0.03 0.01 0.48 -0.75 4.13 3.83 1dbyA14 VAL 40 HB -0.02 0.07 0.18 -0.04 2.12 2.31 1dbyA14 VAL 40 HG13 -0.01 -0.04 0.02 -0.04 0.97 0.90 1dbyA14 VAL 40 HG23 -0.02 0.01 0.12 -0.04 0.95 1.02 1dbyA14 VAL 41 H -0.05 0.57 -0.10 -0.55 8.24 8.11 1dbyA14 VAL 41 HA -0.01 -0.03 0.35 -0.75 4.13 3.68 1dbyA14 VAL 41 HB -0.11 0.17 0.07 -0.04 2.12 2.21 1dbyA14 VAL 41 HG13 -0.05 -0.01 -0.09 -0.04 0.97 0.77 1dbyA14 VAL 41 HG23 -0.03 -0.01 -0.15 -0.04 0.95 0.72 1dbyA14 ASP 42 H -0.08 0.53 -0.21 -0.55 8.40 8.09 1dbyA14 ASP 42 HA -0.07 0.07 0.55 -0.75 4.63 4.43 1dbyA14 ASP 42 HB2 -0.07 0.02 0.29 -0.04 2.71 2.91 1dbyA14 ASP 42 HB3 -0.06 0.02 0.12 -0.04 2.70 2.74 1dbyA14 GLU 43 H -0.05 0.60 0.10 -0.55 8.60 8.72 1dbyA14 GLU 43 HA -0.04 -0.00 0.33 -0.75 4.29 3.82 1dbyA14 GLU 43 HB2 -0.04 -0.06 0.08 -0.04 2.09 2.02 1dbyA14 GLU 43 HB3 -0.04 0.01 0.15 -0.04 1.99 2.06 1dbyA14 GLU 43 HG2 -0.04 0.20 0.28 -0.04 2.34 2.74 1dbyA14 GLU 43 HG3 -0.04 0.00 -0.07 -0.04 2.34 2.19 1dbyA14 ILE 44 H -0.03 0.65 -0.31 -0.55 8.25 8.01 1dbyA14 ILE 44 HA -0.09 -0.07 0.44 -0.75 4.18 3.70 1dbyA14 ILE 44 HB 0.02 0.25 0.14 -0.04 1.89 2.26 1dbyA14 ILE 44 HG12 -0.03 0.04 0.02 -0.04 1.49 1.49 1dbyA14 ILE 44 HG13 0.03 -0.09 -0.09 -0.04 1.21 1.01 1dbyA14 ILE 44 HG23 0.17 -0.02 -0.09 -0.04 0.93 0.95 1dbyA14 ILE 44 HD13 -0.03 -0.03 -0.01 -0.04 0.88 0.76 1dbyA14 ALA 45 H -0.01 0.64 -0.26 -0.55 8.40 8.23 1dbyA14 ALA 45 HA 0.07 0.07 0.43 -0.75 4.34 4.15 1dbyA14 ALA 45 HB3 -0.00 0.01 -0.04 -0.04 1.41 1.33 1dbyA14 GLY 46 H -0.03 0.45 -0.28 -0.55 8.43 8.02 1dbyA14 GLY 46 HA2 -0.02 0.04 0.40 -0.51 4.01 3.91 1dbyA14 GLY 46 HA3 -0.04 -0.04 0.27 -0.51 4.01 3.70 1dbyA14 GLU 47 H -0.10 0.27 -0.34 -0.55 8.60 7.89 1dbyA14 GLU 47 HA -0.13 0.02 0.67 -0.75 4.29 4.09 1dbyA14 GLU 47 HB2 -0.44 0.13 0.21 -0.04 2.09 1.94 1dbyA14 GLU 47 HB3 -0.36 -0.07 0.06 -0.04 1.99 1.58 1dbyA14 GLU 47 HG2 -0.12 -0.03 -0.03 -0.04 2.34 2.11 1dbyA14 GLU 47 HG3 -0.12 0.12 -0.05 -0.04 2.34 2.25 1dbyA14 TYR 48 H -0.14 0.66 0.04 -0.55 8.29 8.31 1dbyA14 TYR 48 HA -0.00 0.03 0.44 -0.75 4.56 4.28 1dbyA14 TYR 48 HB2 -0.01 0.03 0.20 -0.04 3.06 3.24 1dbyA14 TYR 48 HB3 -0.00 0.01 0.20 -0.04 2.98 3.15 1dbyA14 TYR 48 HD2 -0.00 0.12 -0.05 -0.04 7.15 7.17 1dbyA14 TYR 48 HE2 0.00 -0.05 -0.07 -0.04 6.85 6.69 1dbyA14 LYS 49 H 0.01 0.61 -0.11 -0.55 8.42 8.37 1dbyA14 LYS 49 HA 0.03 0.06 0.48 -0.75 4.32 4.14 1dbyA14 LYS 49 HB2 0.01 -0.02 0.12 -0.04 1.87 1.94 1dbyA14 LYS 49 HB3 0.01 -0.09 0.04 -0.04 1.79 1.71 1dbyA14 LYS 49 HG2 -0.00 -0.07 0.02 -0.04 1.46 1.37 1dbyA14 LYS 49 HG3 -0.01 0.23 -0.13 -0.04 1.46 1.51 1dbyA14 LYS 49 HD2 -0.01 -0.11 0.04 -0.04 1.69 1.57 1dbyA14 LYS 49 HD3 -0.02 -0.01 0.07 -0.04 1.68 1.69 1dbyA14 LYS 49 HE2 -0.01 -0.07 0.07 -0.04 2.99 2.93 1dbyA14 LYS 49 HE3 -0.02 -0.12 0.06 -0.04 2.99 2.87 1dbyA14 ASP 50 H 0.07 0.08 0.01 -0.55 8.40 8.02 1dbyA14 ASP 50 HA 0.05 0.03 0.61 -0.75 4.63 4.57 1dbyA14 ASP 50 HB2 0.19 -0.02 0.07 -0.04 2.71 2.91 1dbyA14 ASP 50 HB3 0.08 0.01 0.03 -0.04 2.70 2.77 1dbyA14 LYS 51 HA 0.06 0.31 -0.29 -0.75 4.32 3.64 1dbyA14 LYS 51 HB2 0.01 -0.08 0.19 -0.04 1.87 1.95 1dbyA14 LYS 51 HB3 0.01 -0.01 -0.16 -0.04 1.79 1.58 1dbyA14 LYS 51 HG2 0.02 0.21 0.16 -0.04 1.46 1.82 1dbyA14 LYS 51 HG3 0.01 -0.10 0.07 -0.04 1.46 1.40 1dbyA14 LYS 51 HD2 0.01 -0.06 0.04 -0.04 1.69 1.64 1dbyA14 LYS 51 HD3 0.01 -0.09 -0.01 -0.04 1.68 1.55 1dbyA14 LYS 51 HE2 0.03 0.03 -0.05 -0.04 2.99 2.96 1dbyA14 LYS 51 HE3 0.03 0.17 0.07 -0.04 2.99 3.22 1dbyA14 LEU 52 H 0.08 0.53 0.10 -0.55 8.37 8.53 1dbyA14 LEU 52 HA -0.08 0.17 0.47 -0.75 4.35 4.15 1dbyA14 LEU 52 HB2 -0.54 0.09 -0.11 -0.04 1.64 1.05 1dbyA14 LEU 52 HB3 -0.12 -0.04 0.06 -0.04 1.64 1.49 1dbyA14 LEU 52 HG -0.11 -0.09 -0.37 -0.04 1.64 1.03 1dbyA14 LEU 52 HD13 -0.15 0.02 -0.30 -0.04 0.93 0.47 1dbyA14 LEU 52 HD23 -0.50 -0.02 -0.14 -0.04 0.89 0.19 1dbyA14 LYS 53 H -0.03 0.67 0.19 -0.55 8.42 8.70 1dbyA14 LYS 53 HA -0.00 0.12 0.62 -0.75 4.32 4.30 1dbyA14 LYS 53 HB2 -0.02 0.21 0.10 -0.04 1.87 2.11 1dbyA14 LYS 53 HB3 -0.03 -0.13 0.16 -0.04 1.79 1.74 1dbyA14 LYS 53 HG2 -0.02 0.02 0.02 -0.04 1.46 1.44 1dbyA14 LYS 53 HG3 -0.03 0.01 0.00 -0.04 1.46 1.40 1dbyA14 LYS 53 HD2 -0.04 -0.10 -0.21 -0.04 1.69 1.29 1dbyA14 LYS 53 HD3 -0.02 0.13 -0.14 -0.04 1.68 1.62 1dbyA14 LYS 53 HE2 -0.02 0.04 -0.01 -0.04 2.99 2.96 1dbyA14 LYS 53 HE3 -0.03 -0.01 -0.04 -0.04 2.99 2.87 1dbyA14 CYS 54 H 0.02 0.40 0.26 -0.55 8.50 8.64 1dbyA14 CYS 54 HA 0.01 0.12 0.66 -0.75 4.58 4.62 1dbyA14 CYS 54 HB2 0.07 0.04 0.04 -0.04 2.97 3.08 1dbyA14 CYS 54 HB3 0.02 -0.03 0.21 -0.04 2.97 3.12 1dbyA14 VAL 55 H -0.01 0.80 0.47 -0.55 8.24 8.95 1dbyA14 VAL 55 HA -0.05 0.28 0.47 -0.75 4.13 4.08 1dbyA14 VAL 55 HB -0.03 -0.16 -0.22 -0.04 2.12 1.66 1dbyA14 VAL 55 HG13 -0.04 0.00 -0.28 -0.04 0.97 0.61 1dbyA14 VAL 55 HG23 -0.04 0.04 -0.45 -0.04 0.95 0.46 1dbyA14 LYS 56 H -0.03 0.18 -0.07 -0.55 8.42 7.94 1dbyA14 LYS 56 HA 0.03 0.19 0.92 -0.75 4.32 4.71 1dbyA14 LYS 56 HB2 -0.23 0.25 0.04 -0.04 1.87 1.90 1dbyA14 LYS 56 HB3 -0.47 -0.10 0.01 -0.04 1.79 1.18 1dbyA14 LYS 56 HG2 -0.28 -0.04 0.02 -0.04 1.46 1.13 1dbyA14 LYS 56 HG3 -0.17 0.12 -0.18 -0.04 1.46 1.20 1dbyA14 LYS 56 HD2 -1.04 -0.08 -0.07 -0.04 1.69 0.45 1dbyA14 LYS 56 HD3 -0.39 -0.05 -0.05 -0.04 1.68 1.15 1dbyA14 LYS 56 HE2 -0.21 0.02 -0.20 -0.04 2.99 2.56 1dbyA14 LYS 56 HE3 -0.34 0.10 -0.11 -0.04 2.99 2.59 1dbyA14 LEU 57 H 0.01 0.66 0.11 -0.55 8.37 8.61 1dbyA14 LEU 57 HA -0.01 0.25 0.79 -0.75 4.35 4.63 1dbyA14 LEU 57 HB2 -0.47 0.00 -0.16 -0.04 1.64 0.97 1dbyA14 LEU 57 HB3 -1.07 0.01 -0.05 -0.04 1.64 0.50 1dbyA14 LEU 57 HG -0.17 -0.04 -0.25 -0.04 1.64 1.14 1dbyA14 LEU 57 HD13 -0.39 -0.01 -0.26 -0.04 0.93 0.23 1dbyA14 LEU 57 HD23 -0.21 -0.00 -0.30 -0.04 0.89 0.34 1dbyA14 ASN 58 H -0.03 0.37 0.22 -0.55 8.53 8.54 1dbyA14 ASN 58 HA -1.19 0.13 0.41 -0.75 4.76 3.36 1dbyA14 ASN 58 HB2 -0.10 0.18 0.16 -0.04 2.88 3.07 1dbyA14 ASN 58 HB3 -0.17 -0.11 0.26 -0.04 2.79 2.73 1dbyA14 ASN 58 HD21 -0.54 0.12 -0.01 -0.04 7.03 6.55 1dbyA14 ASN 58 HD22 -0.83 -0.00 0.00 -0.04 7.74 6.87 1dbyA14 THR 59 H -0.56 0.90 0.35 -0.55 8.28 8.42 1dbyA14 THR 59 HA -0.02 0.07 0.15 -0.75 4.39 3.84 1dbyA14 THR 59 HB -0.12 -0.00 0.10 -0.04 4.32 4.26 1dbyA14 THR 59 HG23 0.13 0.00 0.00 -0.04 1.22 1.31 1dbyA14 ASP 60 H -0.15 0.18 -0.48 -0.55 8.40 7.40 1dbyA14 ASP 60 HA 0.08 0.18 0.56 -0.75 4.63 4.70 1dbyA14 ASP 60 HB2 0.09 0.05 -0.25 -0.04 2.71 2.57 1dbyA14 ASP 60 HB3 -0.07 -0.08 0.02 -0.04 2.70 2.53 1dbyA14 GLU 61 H -0.13 0.06 0.10 -0.55 8.60 8.09 1dbyA14 GLU 61 HA -0.02 0.17 0.64 -0.75 4.29 4.32 1dbyA14 GLU 61 HB2 -0.06 0.03 0.12 -0.04 2.09 2.15 1dbyA14 GLU 61 HB3 -0.09 -0.02 0.15 -0.04 1.99 1.99 1dbyA14 GLU 61 HG2 -0.02 -0.07 0.04 -0.04 2.34 2.24 1dbyA14 GLU 61 HG3 -0.01 0.05 0.14 -0.04 2.34 2.48 1dbyA14 SER 62 H -0.08 0.26 0.07 -0.55 8.46 8.17 1dbyA14 SER 62 HA -0.03 0.08 0.72 -0.75 4.49 4.51 1dbyA14 SER 62 HB2 -0.09 0.21 0.19 -0.04 3.95 4.22 1dbyA14 SER 62 HB3 -0.08 -0.06 0.17 -0.04 3.93 3.92 1dbyA14 PRO 63 HA 0.04 0.13 0.36 -0.51 4.44 4.46 1dbyA14 PRO 63 HB2 0.02 0.07 -0.08 -0.04 2.28 2.25 1dbyA14 PRO 63 HB3 0.03 0.11 -0.07 -0.04 2.02 2.05 1dbyA14 PRO 63 HG2 0.01 -0.00 -0.04 -0.04 2.03 1.95 1dbyA14 PRO 63 HG3 0.01 0.19 -0.02 -0.04 2.03 2.17 1dbyA14 PRO 63 HD2 -0.01 0.17 -0.19 -0.04 3.68 3.61 1dbyA14 PRO 63 HD3 -0.01 0.16 -0.49 -0.04 3.65 3.27 1dbyA14 ASN 64 H -0.00 0.15 -0.16 -0.55 8.53 7.98 1dbyA14 ASN 64 HA 0.01 0.14 0.36 -0.75 4.76 4.51 1dbyA14 ASN 64 HB2 -0.01 -0.17 0.12 -0.04 2.88 2.78 1dbyA14 ASN 64 HB3 0.00 0.11 0.02 -0.04 2.79 2.88 1dbyA14 ASN 64 HD21 0.00 -0.07 0.05 -0.04 7.03 6.98 1dbyA14 ASN 64 HD22 0.00 0.07 0.04 -0.04 7.74 7.81 1dbyA14 VAL 65 H -0.03 0.06 -0.12 -0.55 8.24 7.60 1dbyA14 VAL 65 HA 0.03 0.12 0.35 -0.75 4.13 3.86 1dbyA14 VAL 65 HB -0.22 -0.04 0.02 -0.04 2.12 1.84 1dbyA14 VAL 65 HG13 -0.91 0.03 -0.18 -0.04 0.97 -0.13 1dbyA14 VAL 65 HG23 -0.15 0.02 0.06 -0.04 0.95 0.84 1dbyA14 ALA 66 H 0.07 0.11 -0.42 -0.55 8.40 7.62 1dbyA14 ALA 66 HA 0.00 0.05 0.32 -0.75 4.34 3.96 1dbyA14 ALA 66 HB3 0.12 0.05 0.08 -0.04 1.41 1.62 1dbyA14 SER 67 H 0.03 0.61 -0.23 -0.55 8.46 8.32 1dbyA14 SER 67 HA 0.00 0.01 0.48 -0.75 4.49 4.23 1dbyA14 SER 67 HB2 0.01 0.09 0.16 -0.04 3.95 4.16 1dbyA14 SER 67 HB3 -0.00 -0.03 0.03 -0.04 3.93 3.88 1dbyA14 GLU 68 H 0.02 0.47 -0.00 -0.55 8.60 8.54 1dbyA14 GLU 68 HA -0.05 0.01 0.37 -0.75 4.29 3.87 1dbyA14 GLU 68 HB2 0.06 0.03 0.16 -0.04 2.09 2.31 1dbyA14 GLU 68 HB3 -0.08 -0.00 -0.00 -0.04 1.99 1.86 1dbyA14 GLU 68 HG2 -0.01 -0.01 0.01 -0.04 2.34 2.28 1dbyA14 GLU 68 HG3 0.00 0.10 0.03 -0.04 2.34 2.43 1dbyA14 TYR 69 H 0.13 0.55 -0.17 -0.55 8.29 8.25 1dbyA14 TYR 69 HA 0.01 0.08 0.52 -0.75 4.56 4.42 1dbyA14 TYR 69 HB2 -0.12 0.02 0.02 -0.04 3.06 2.93 1dbyA14 TYR 69 HB3 -0.09 -0.01 -0.11 -0.04 2.98 2.73 1dbyA14 TYR 69 HD2 0.06 0.05 -0.03 -0.04 7.15 7.20 1dbyA14 TYR 69 HE2 0.31 -0.03 -0.05 -0.04 6.85 7.04 1dbyA14 GLY 70 H 0.00 0.34 -0.19 -0.55 8.43 8.04 1dbyA14 GLY 70 HA2 -0.02 0.02 0.29 -0.51 4.01 3.79 1dbyA14 GLY 70 HA3 -0.02 0.09 0.55 -0.51 4.01 4.12 1dbyA14 ILE 71 H -0.06 0.57 0.17 -0.55 8.25 8.38 1dbyA14 ILE 71 HA -0.13 0.07 0.41 -0.75 4.18 3.78 1dbyA14 ILE 71 HB -0.07 -0.07 0.17 -0.04 1.89 1.87 1dbyA14 ILE 71 HG12 -0.34 0.08 0.08 -0.04 1.49 1.28 1dbyA14 ILE 71 HG13 -0.70 -0.13 0.05 -0.04 1.21 0.38 1dbyA14 ILE 71 HG23 -0.05 -0.02 -0.06 -0.04 0.93 0.76 1dbyA14 ILE 71 HD13 -1.00 0.02 -0.07 -0.04 0.88 -0.21 1dbyA14 ARG 72 H -0.03 0.37 0.27 -0.55 8.46 8.52 1dbyA14 ARG 72 HA 0.01 0.02 0.42 -0.75 4.34 4.03 1dbyA14 ARG 72 HB2 -0.01 0.08 0.10 -0.04 1.90 2.03 1dbyA14 ARG 72 HB3 -0.00 -0.01 0.22 -0.04 1.80 1.96 1dbyA14 ARG 72 HG2 0.01 -0.03 -0.02 -0.04 1.67 1.58 1dbyA14 ARG 72 HG3 0.01 -0.02 -0.01 -0.04 1.67 1.60 1dbyA14 ARG 72 HD2 -0.00 0.02 0.02 -0.04 3.22 3.22 1dbyA14 ARG 72 HD3 0.00 0.00 0.03 -0.04 3.22 3.21 1dbyA14 SER 73 H 0.04 0.50 0.22 -0.55 8.46 8.67 1dbyA14 SER 73 HA 0.12 -0.01 0.28 -0.75 4.49 4.13 1dbyA14 SER 73 HB2 0.06 -0.04 -0.10 -0.04 3.95 3.83 1dbyA14 SER 73 HB3 0.06 0.19 0.18 -0.04 3.93 4.32 1dbyA14 ILE 74 H 0.14 0.25 0.15 -0.55 8.25 8.24 1dbyA14 ILE 74 HA 0.08 0.14 0.31 -0.75 4.18 3.96 1dbyA14 ILE 74 HB 0.03 0.07 0.08 -0.04 1.89 2.03 1dbyA14 ILE 74 HG12 0.24 -0.03 -0.12 -0.04 1.49 1.54 1dbyA14 ILE 74 HG13 0.06 -0.03 -0.12 -0.04 1.21 1.09 1dbyA14 ILE 74 HG23 0.10 -0.01 -0.28 -0.04 0.93 0.70 1dbyA14 ILE 74 HD13 -0.67 -0.03 -0.26 -0.04 0.88 -0.12 1dbyA14 PRO 75 HA 0.09 0.24 0.41 -0.51 4.44 4.67 1dbyA14 PRO 75 HB2 0.07 0.11 -0.12 -0.04 2.28 2.30 1dbyA14 PRO 75 HB3 0.08 -0.02 0.02 -0.04 2.02 2.06 1dbyA14 PRO 75 HG2 0.05 0.13 -0.32 -0.04 2.03 1.85 1dbyA14 PRO 75 HG3 0.05 -0.00 -0.10 -0.04 2.03 1.94 1dbyA14 PRO 75 HD2 0.06 0.04 0.23 -0.04 3.68 3.98 1dbyA14 PRO 75 HD3 0.07 -0.01 0.20 -0.04 3.65 3.87 1dbyA14 THR 76 H 0.14 0.35 0.13 -0.55 8.28 8.35 1dbyA14 THR 76 HA 0.05 0.27 0.76 -0.75 4.39 4.71 1dbyA14 THR 76 HB 0.03 -0.04 0.19 -0.04 4.32 4.46 1dbyA14 THR 76 HG23 -0.10 -0.02 -0.14 -0.04 1.22 0.93 1dbyA14 ILE 77 H 0.06 0.81 0.18 -0.55 8.25 8.75 1dbyA14 ILE 77 HA 0.17 0.11 0.87 -0.75 4.18 4.57 1dbyA14 ILE 77 HB 0.04 0.06 0.16 -0.04 1.89 2.11 1dbyA14 ILE 77 HG12 0.08 -0.02 -0.06 -0.04 1.49 1.45 1dbyA14 ILE 77 HG13 0.08 -0.11 -0.15 -0.04 1.21 1.00 1dbyA14 ILE 77 HG23 0.04 0.00 -0.23 -0.04 0.93 0.71 1dbyA14 ILE 77 HD13 0.04 0.01 -0.08 -0.04 0.88 0.82 1dbyA14 MET 78 H 0.26 0.70 0.35 -0.55 8.47 9.24 1dbyA14 MET 78 HA -0.04 0.21 0.90 -0.75 4.52 4.83 1dbyA14 MET 78 HB2 0.58 -0.02 0.11 -0.04 2.15 2.77 1dbyA14 MET 78 HB3 -0.04 0.07 -0.02 -0.04 2.03 2.00 1dbyA14 MET 78 HG2 0.01 -0.04 -0.15 -0.04 2.63 2.41 1dbyA14 MET 78 HG3 0.05 -0.04 -0.06 -0.04 2.56 2.47 1dbyA14 MET 78 HE3 -0.09 -0.01 -0.13 -0.04 2.10 1.83 1dbyA14 VAL 79 H -0.22 0.71 0.31 -0.55 8.24 8.49 1dbyA14 VAL 79 HA 0.02 0.31 1.10 -0.75 4.13 4.81 1dbyA14 VAL 79 HB -0.21 -0.24 0.18 -0.04 2.12 1.82 1dbyA14 VAL 79 HG13 -0.09 0.05 -0.02 -0.04 0.97 0.87 1dbyA14 VAL 79 HG23 -0.10 0.00 -0.19 -0.04 0.95 0.62 1dbyA14 PHE 80 H 0.13 0.73 0.37 -0.55 8.34 9.03 1dbyA14 PHE 80 HA -0.04 0.12 0.91 -0.75 4.62 4.86 1dbyA14 PHE 80 HB2 -0.11 -0.05 -0.05 -0.04 3.15 2.90 1dbyA14 PHE 80 HB3 -0.09 0.11 -0.09 -0.04 3.06 2.95 1dbyA14 PHE 80 HD2 -0.02 0.10 -0.50 -0.04 7.28 6.82 1dbyA14 PHE 80 HE2 0.16 -0.02 -0.14 -0.04 7.38 7.34 1dbyA14 PHE 80 HZ -0.61 -0.03 -0.12 -0.04 7.32 6.52 1dbyA14 LYS 81 H 0.14 0.62 -0.04 -0.55 8.42 8.58 1dbyA14 LYS 81 HA 0.03 0.10 0.45 -0.75 4.32 4.15 1dbyA14 LYS 81 HB2 0.01 0.06 0.05 -0.04 1.87 1.94 1dbyA14 LYS 81 HB3 0.01 0.03 -0.20 -0.04 1.79 1.58 1dbyA14 LYS 81 HG2 0.02 0.02 0.06 -0.04 1.46 1.52 1dbyA14 LYS 81 HG3 0.01 0.00 -0.09 -0.04 1.46 1.34 1dbyA14 LYS 81 HD2 -0.00 -0.16 -0.28 -0.04 1.69 1.20 1dbyA14 LYS 81 HD3 0.04 0.09 -0.16 -0.04 1.68 1.62 1dbyA14 LYS 81 HE2 0.00 -0.01 -0.16 -0.04 2.99 2.78 1dbyA14 LYS 81 HE3 -0.00 0.04 -0.54 -0.04 2.99 2.45 1dbyA14 GLY 82 H 0.02 0.16 0.01 -0.55 8.43 8.07 1dbyA14 GLY 82 HA2 0.00 0.21 0.46 -0.51 4.01 4.17 1dbyA14 GLY 82 HA3 0.02 0.13 0.75 -0.51 4.01 4.40 1dbyA14 GLY 83 H -0.00 0.58 0.33 -0.55 8.43 8.79 1dbyA14 GLY 83 HA2 0.02 -0.09 0.46 -0.51 4.01 3.89 1dbyA14 GLY 83 HA3 0.05 0.03 0.43 -0.51 4.01 4.02 1dbyA14 LYS 84 H 0.09 0.73 -0.24 -0.55 8.42 8.45 1dbyA14 LYS 84 HA 0.18 0.02 0.41 -0.75 4.32 4.18 1dbyA14 LYS 84 HB2 0.06 0.09 -0.06 -0.04 1.87 1.91 1dbyA14 LYS 84 HB3 0.06 0.01 0.05 -0.04 1.79 1.86 1dbyA14 LYS 84 HG2 0.06 0.18 0.15 -0.04 1.46 1.82 1dbyA14 LYS 84 HG3 0.05 -0.01 0.05 -0.04 1.46 1.50 1dbyA14 LYS 84 HD2 0.07 -0.01 0.01 -0.04 1.69 1.72 1dbyA14 LYS 84 HD3 0.10 -0.05 -0.14 -0.04 1.68 1.55 1dbyA14 LYS 84 HE2 0.04 0.00 0.01 -0.04 2.99 3.00 1dbyA14 LYS 84 HE3 0.05 -0.04 -0.01 -0.04 2.99 2.94 1dbyA14 LYS 85 H 0.06 0.13 0.15 -0.55 8.42 8.20 1dbyA14 LYS 85 HA -0.71 0.12 0.74 -0.75 4.32 3.71 1dbyA14 LYS 85 HB2 -0.25 -0.03 0.06 -0.04 1.87 1.60 1dbyA14 LYS 85 HB3 -0.10 -0.01 0.10 -0.04 1.79 1.73 1dbyA14 LYS 85 HG2 -0.49 0.10 -0.07 -0.04 1.46 0.96 1dbyA14 LYS 85 HG3 -0.91 -0.07 -0.02 -0.04 1.46 0.42 1dbyA14 LYS 85 HD2 -0.15 -0.03 -0.17 -0.04 1.69 1.29 1dbyA14 LYS 85 HD3 -0.04 -0.02 -0.09 -0.04 1.68 1.49 1dbyA14 LYS 85 HE2 -0.17 -0.06 -0.57 -0.04 2.99 2.15 1dbyA14 LYS 85 HE3 -0.07 -0.04 -0.20 -0.04 2.99 2.63 1dbyA14 CYS 86 H -0.30 0.64 0.28 -0.55 8.50 8.57 1dbyA14 CYS 86 HA -0.09 0.12 0.62 -0.75 4.58 4.48 1dbyA14 CYS 86 HB2 -0.08 0.01 -0.13 -0.04 2.97 2.73 1dbyA14 CYS 86 HB3 -0.19 -0.10 0.00 -0.04 2.97 2.64 1dbyA14 GLU 87 H -0.29 0.23 0.26 -0.55 8.60 8.25 1dbyA14 GLU 87 HA -0.27 0.20 0.78 -0.75 4.29 4.24 1dbyA14 GLU 87 HB2 -0.30 -0.05 -0.07 -0.04 2.09 1.63 1dbyA14 GLU 87 HB3 -0.31 0.00 -0.04 -0.04 1.99 1.60 1dbyA14 GLU 87 HG2 -1.47 0.04 -0.11 -0.04 2.34 0.75 1dbyA14 GLU 87 HG3 -0.98 0.01 -0.55 -0.04 2.34 0.78 1dbyA14 THR 88 H -0.14 0.33 0.14 -0.55 8.28 8.06 1dbyA14 THR 88 HA -0.08 0.16 0.70 -0.75 4.39 4.41 1dbyA14 THR 88 HB -0.09 0.05 -0.12 -0.04 4.32 4.13 1dbyA14 THR 88 HG23 -0.04 0.00 0.02 -0.04 1.22 1.15 1dbyA14 ILE 89 H -0.02 0.65 0.11 -0.55 8.25 8.45 1dbyA14 ILE 89 HA -0.01 0.13 0.82 -0.75 4.18 4.36 1dbyA14 ILE 89 HB 0.01 -0.03 0.16 -0.04 1.89 1.98 1dbyA14 ILE 89 HG12 -0.02 0.08 -0.09 -0.04 1.49 1.41 1dbyA14 ILE 89 HG13 -0.06 -0.07 -0.46 -0.04 1.21 0.58 1dbyA14 ILE 89 HG23 0.02 0.00 -0.11 -0.04 0.93 0.80 1dbyA14 ILE 89 HD13 -0.02 -0.01 -0.10 -0.04 0.88 0.71 1dbyA14 ILE 90 H 0.01 0.20 0.08 -0.55 8.25 7.99 1dbyA14 ILE 90 HA 0.03 0.21 0.91 -0.75 4.18 4.58 1dbyA14 ILE 90 HB 0.01 -0.03 0.08 -0.04 1.89 1.91 1dbyA14 ILE 90 HG12 -0.01 -0.01 -0.10 -0.04 1.49 1.33 1dbyA14 ILE 90 HG13 -0.01 -0.08 -0.17 -0.04 1.21 0.91 1dbyA14 ILE 90 HG23 0.02 0.02 -0.11 -0.04 0.93 0.82 1dbyA14 ILE 90 HD13 -0.01 0.03 -0.01 -0.04 0.88 0.85 1dbyA14 GLY 91 H 0.04 0.68 0.21 -0.55 8.43 8.81 1dbyA14 GLY 91 HA2 0.04 -0.01 0.31 -0.51 4.01 3.84 1dbyA14 GLY 91 HA3 0.03 0.14 0.63 -0.51 4.01 4.30 1dbyA14 ALA 92 H 0.04 0.13 0.09 -0.55 8.40 8.12 1dbyA14 ALA 92 HA 0.04 0.08 0.37 -0.75 4.34 4.08 1dbyA14 ALA 92 HB3 0.04 -0.00 0.18 -0.04 1.41 1.58 1dbyA14 VAL 93 H 0.03 0.66 -0.14 -0.55 8.24 8.24 1dbyA14 VAL 93 HA 0.02 0.10 0.61 -0.75 4.13 4.11 1dbyA14 VAL 93 HB 0.02 -0.02 0.04 -0.04 2.12 2.13 1dbyA14 VAL 93 HG13 0.02 0.01 -0.11 -0.04 0.97 0.84 1dbyA14 VAL 93 HG23 0.03 0.04 -0.13 -0.04 0.95 0.85 1dbyA14 PRO 94 HA 0.02 0.13 0.38 -0.51 4.44 4.46 1dbyA14 PRO 94 HB2 0.01 -0.09 0.03 -0.04 2.28 2.20 1dbyA14 PRO 94 HB3 0.01 0.11 0.11 -0.04 2.02 2.21 1dbyA14 PRO 94 HG2 0.02 -0.07 0.05 -0.04 2.03 1.99 1dbyA14 PRO 94 HG3 0.02 0.10 0.08 -0.04 2.03 2.18 1dbyA14 PRO 94 HD2 0.02 0.09 0.20 -0.04 3.68 3.95 1dbyA14 PRO 94 HD3 0.02 0.22 0.22 -0.04 3.65 4.07 1dbyA14 LYS 95 H 0.02 0.21 0.16 -0.55 8.42 8.25 1dbyA14 LYS 95 HA 0.03 0.12 0.31 -0.75 4.32 4.03 1dbyA14 LYS 95 HB2 0.01 0.06 0.14 -0.04 1.87 2.04 1dbyA14 LYS 95 HB3 0.01 -0.04 0.10 -0.04 1.79 1.82 1dbyA14 LYS 95 HG2 0.01 0.07 -0.06 -0.04 1.46 1.44 1dbyA14 LYS 95 HG3 0.03 -0.02 -0.22 -0.04 1.46 1.21 1dbyA14 LYS 95 HD2 0.06 0.08 -0.08 -0.04 1.69 1.71 1dbyA14 LYS 95 HD3 0.04 -0.10 0.03 -0.04 1.68 1.62 1dbyA14 LYS 95 HE2 0.01 0.00 -0.21 -0.04 2.99 2.75 1dbyA14 LYS 95 HE3 0.03 0.06 -0.10 -0.04 2.99 2.94 1dbyA14 ALA 96 H 0.02 0.10 -0.19 -0.55 8.40 7.78 1dbyA14 ALA 96 HA 0.03 0.07 0.35 -0.75 4.34 4.03 1dbyA14 ALA 96 HB3 0.02 0.03 0.01 -0.04 1.41 1.42 1dbyA14 THR 97 H 0.03 0.41 -0.43 -0.55 8.28 7.74 1dbyA14 THR 97 HA 0.03 0.03 0.40 -0.75 4.39 4.10 1dbyA14 THR 97 HB 0.03 0.07 -0.04 -0.04 4.32 4.34 1dbyA14 THR 97 HG23 0.03 -0.01 -0.02 -0.04 1.22 1.18 1dbyA14 ILE 98 H 0.03 0.28 -0.15 -0.55 8.25 7.86 1dbyA14 ILE 98 HA 0.03 0.02 0.33 -0.75 4.18 3.81 1dbyA14 ILE 98 HB 0.04 0.06 0.15 -0.04 1.89 2.10 1dbyA14 ILE 98 HG12 0.03 -0.02 -0.06 -0.04 1.49 1.41 1dbyA14 ILE 98 HG13 0.02 0.00 -0.04 -0.04 1.21 1.16 1dbyA14 ILE 98 HG23 0.05 -0.00 -0.18 -0.04 0.93 0.76 1dbyA14 ILE 98 HD13 0.03 0.01 -0.17 -0.04 0.88 0.70 1dbyA14 VAL 99 H 0.06 0.66 -0.10 -0.55 8.24 8.31 1dbyA14 VAL 99 HA 0.15 0.04 0.30 -0.75 4.13 3.87 1dbyA14 VAL 99 HB 0.06 0.03 0.11 -0.04 2.12 2.27 1dbyA14 VAL 99 HG13 0.09 0.00 -0.12 -0.04 0.97 0.90 1dbyA14 VAL 99 HG23 0.09 0.00 -0.07 -0.04 0.95 0.93 1dbyA14 GLN 100 H 0.05 0.58 -0.10 -0.55 8.47 8.46 1dbyA14 GLN 100 HA 0.05 -0.01 0.33 -0.75 4.36 3.99 1dbyA14 GLN 100 HB2 0.04 0.10 0.19 -0.04 2.15 2.44 1dbyA14 GLN 100 HB3 0.04 -0.04 0.00 -0.04 2.02 1.99 1dbyA14 GLN 100 HG2 0.03 -0.04 0.03 -0.04 2.40 2.38 1dbyA14 GLN 100 HG3 0.04 0.02 0.09 -0.04 2.39 2.50 1dbyA14 GLN 100 HE21 0.03 0.40 -0.37 -0.04 6.97 6.99 1dbyA14 GLN 100 HE22 0.02 -0.09 -0.15 -0.04 7.69 7.43 1dbyA14 THR 101 H 0.06 0.63 -0.17 -0.55 8.28 8.25 1dbyA14 THR 101 HA 0.12 -0.01 0.34 -0.75 4.39 4.09 1dbyA14 THR 101 HB 0.05 0.04 0.13 -0.04 4.32 4.50 1dbyA14 THR 101 HG23 0.13 -0.02 -0.08 -0.04 1.22 1.21 1dbyA14 VAL 102 H 0.05 0.78 0.00 -0.55 8.24 8.52 1dbyA14 VAL 102 HA 0.02 -0.01 0.29 -0.75 4.13 3.68 1dbyA14 VAL 102 HB -0.02 0.06 0.07 -0.04 2.12 2.18 1dbyA14 VAL 102 HG13 -0.09 0.03 -0.09 -0.04 0.97 0.77 1dbyA14 VAL 102 HG23 -0.11 -0.02 -0.06 -0.04 0.95 0.72 1dbyA14 GLU 103 H 0.06 0.63 -0.18 -0.55 8.60 8.56 1dbyA14 GLU 103 HA 0.03 0.10 0.44 -0.75 4.29 4.11 1dbyA14 GLU 103 HB2 0.07 0.10 0.11 -0.04 2.09 2.33 1dbyA14 GLU 103 HB3 0.06 -0.16 -0.01 -0.04 1.99 1.85 1dbyA14 GLU 103 HG2 0.14 0.17 0.00 -0.04 2.34 2.61 1dbyA14 GLU 103 HG3 0.15 0.03 0.04 -0.04 2.34 2.51 1dbyA14 LYS 104 H 0.07 0.64 -0.11 -0.55 8.42 8.47 1dbyA14 LYS 104 HA 0.00 -0.06 0.34 -0.75 4.32 3.85 1dbyA14 LYS 104 HB2 0.02 -0.09 0.09 -0.04 1.87 1.85 1dbyA14 LYS 104 HB3 0.07 0.14 0.20 -0.04 1.79 2.15 1dbyA14 LYS 104 HG2 -0.09 -0.02 -0.04 -0.04 1.46 1.27 1dbyA14 LYS 104 HG3 -0.05 -0.10 -0.03 -0.04 1.46 1.24 1dbyA14 LYS 104 HD2 -0.08 -0.05 -0.05 -0.04 1.69 1.47 1dbyA14 LYS 104 HD3 -0.41 0.12 -0.44 -0.04 1.68 0.92 1dbyA14 LYS 104 HE2 -0.29 0.00 -0.09 -0.04 2.99 2.57 1dbyA14 LYS 104 HE3 -0.17 -0.07 -0.05 -0.04 2.99 2.66 1dbyA14 TYR 105 H 0.21 0.47 -0.31 -0.55 8.29 8.12 1dbyA14 TYR 105 HA -0.01 -0.01 0.49 -0.75 4.56 4.27 1dbyA14 TYR 105 HB2 -0.03 0.08 0.11 -0.04 3.06 3.18 1dbyA14 TYR 105 HB3 -0.03 -0.04 -0.09 -0.04 2.98 2.78 1dbyA14 TYR 105 HD2 -0.02 0.11 -0.05 -0.04 7.15 7.15 1dbyA14 TYR 105 HE2 -0.02 -0.02 -0.02 -0.04 6.85 6.75 1dbyA14 LEU 106 H 0.09 0.56 -0.06 -0.55 8.37 8.41 1dbyA14 LEU 106 HA 0.03 0.05 0.70 -0.75 4.35 4.38 1dbyA14 LEU 106 HB2 -0.02 -0.00 0.15 -0.04 1.64 1.73 1dbyA14 LEU 106 HB3 -0.02 -0.02 0.03 -0.04 1.64 1.59 1dbyA14 LEU 106 HG 0.00 0.01 -0.03 -0.04 1.64 1.58 1dbyA14 LEU 106 HD13 -0.11 -0.01 -0.06 -0.04 0.93 0.70 1dbyA14 LEU 106 HD23 0.00 -0.00 -0.07 -0.04 0.89 0.78 1dbyA14 ASN 107 H 0.02 0.30 0.09 -0.55 8.53 8.39 1dbyA14 ASN 107 HA 0.02 0.15 0.18 -0.75 4.76 4.36 1dbyA14 ASN 107 HB2 0.03 -0.07 0.05 -0.04 2.88 2.84 1dbyA14 ASN 107 HB3 0.02 0.15 0.06 -0.04 2.79 2.97 1dbyA14 ASN 107 HD21 0.04 -0.03 -0.01 -0.04 7.03 6.99 1dbyA14 ASN 107 HD22 0.02 0.07 -0.10 -0.04 7.74 7.69