============================================================================= 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 1 0.840 9.306 -2.142 14.091 -99.200 -91.000 TRP 16 1.040 -0.634 1.557 11.767 -99.200 -91.000 TRP6 16 1.020 -0.425 2.376 14.007 -99.200 -91.000 PHE 31 1.000 -4.078 3.681 14.219 -99.200 -91.000 PHE 32 1.000 -2.274 12.845 19.318 -99.200 -91.000 HIS 37 0.900 -7.124 17.070 14.367 -99.200 -91.000 HIS 49 0.900 -14.085 -1.466 2.297 -99.200 -91.000 TYR 52 0.840 -6.540 -6.905 5.070 -99.200 -91.000 PHE 62 1.000 -11.110 8.219 16.839 -99.200 -91.000 TYR 73 0.840 -12.253 -4.724 14.228 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dnyA12 TYR 8 H 0.13 0.10 0.02 -0.55 8.29 7.99 1dnyA12 TYR 8 HA -0.04 -0.12 0.13 -0.75 4.56 3.78 1dnyA12 TYR 8 HB2 -0.03 -0.08 -0.01 -0.04 3.06 2.91 1dnyA12 TYR 8 HB3 -0.02 0.03 0.06 -0.04 2.98 3.01 1dnyA12 TYR 8 HD2 -0.04 -0.01 -0.16 -0.04 7.15 6.90 1dnyA12 TYR 8 HE2 -0.05 0.10 -0.19 -0.04 6.85 6.67 1dnyA12 VAL 9 H 0.06 0.10 0.01 -0.55 8.24 7.86 1dnyA12 VAL 9 HA -0.27 0.14 0.87 -0.75 4.13 4.11 1dnyA12 VAL 9 HB -0.07 0.09 0.02 -0.04 2.12 2.11 1dnyA12 VAL 9 HG13 -0.09 -0.00 0.03 -0.04 0.97 0.87 1dnyA12 VAL 9 HG23 -0.03 -0.01 -0.03 -0.04 0.95 0.84 1dnyA12 ALA 10 H -0.33 0.09 0.12 -0.55 8.40 7.73 1dnyA12 ALA 10 HA -0.19 0.03 0.31 -0.75 4.34 3.74 1dnyA12 ALA 10 HB3 -0.13 -0.00 0.09 -0.04 1.41 1.33 1dnyA12 PRO 11 HA -0.03 0.12 0.48 -0.51 4.44 4.50 1dnyA12 PRO 11 HB2 -0.02 -0.25 0.21 -0.04 2.28 2.18 1dnyA12 PRO 11 HB3 -0.03 0.07 0.13 -0.04 2.02 2.15 1dnyA12 PRO 11 HG2 0.00 0.04 -0.00 -0.04 2.03 2.02 1dnyA12 PRO 11 HG3 0.01 0.07 -0.10 -0.04 2.03 1.97 1dnyA12 PRO 11 HD2 -0.01 0.08 0.16 -0.04 3.68 3.87 1dnyA12 PRO 11 HD3 0.07 0.20 0.19 -0.04 3.65 4.07 1dnyA12 THR 12 H -0.02 0.02 0.19 -0.55 8.28 7.92 1dnyA12 THR 12 HA -0.02 0.29 0.88 -0.75 4.39 4.78 1dnyA12 THR 12 HB -0.02 -0.01 0.01 -0.04 4.32 4.26 1dnyA12 THR 12 HG23 -0.02 0.03 0.05 -0.04 1.22 1.24 1dnyA12 ASN 13 H -0.01 0.02 0.14 -0.55 8.53 8.13 1dnyA12 ASN 13 HA 0.00 0.29 0.75 -0.75 4.76 5.05 1dnyA12 ASN 13 HB2 -0.01 -0.01 -0.07 -0.04 2.88 2.75 1dnyA12 ASN 13 HB3 0.01 -0.25 0.06 -0.04 2.79 2.57 1dnyA12 ASN 13 HD21 0.01 -0.29 0.22 -0.04 7.03 6.93 1dnyA12 ASN 13 HD22 0.01 0.11 0.10 -0.04 7.74 7.92 1dnyA12 ALA 14 H 0.02 0.29 0.18 -0.55 8.40 8.35 1dnyA12 ALA 14 HA 0.03 0.13 0.59 -0.75 4.34 4.33 1dnyA12 ALA 14 HB3 0.04 0.07 0.09 -0.04 1.41 1.57 1dnyA12 VAL 15 H 0.03 0.10 -0.12 -0.55 8.24 7.70 1dnyA12 VAL 15 HA 0.12 0.15 0.39 -0.75 4.13 4.03 1dnyA12 VAL 15 HB -0.00 -0.05 0.06 -0.04 2.12 2.08 1dnyA12 VAL 15 HG13 -0.09 0.08 0.16 -0.04 0.97 1.08 1dnyA12 VAL 15 HG23 0.00 0.02 0.12 -0.04 0.95 1.05 1dnyA12 GLU 16 H 0.01 0.07 -0.33 -0.55 8.60 7.80 1dnyA12 GLU 16 HA -0.04 0.08 0.48 -0.75 4.29 4.05 1dnyA12 GLU 16 HB2 -0.03 0.05 0.09 -0.04 2.09 2.16 1dnyA12 GLU 16 HB3 -0.09 -0.00 -0.01 -0.04 1.99 1.84 1dnyA12 GLU 16 HG2 -0.05 0.03 0.00 -0.04 2.34 2.29 1dnyA12 GLU 16 HG3 -0.02 -0.09 0.00 -0.04 2.34 2.20 1dnyA12 SER 17 H 0.01 0.24 -0.17 -0.55 8.46 8.01 1dnyA12 SER 17 HA 0.02 0.05 0.39 -0.75 4.49 4.19 1dnyA12 SER 17 HB2 0.04 -0.02 0.23 -0.04 3.95 4.16 1dnyA12 SER 17 HB3 0.03 0.02 0.06 -0.04 3.93 4.00 1dnyA12 LYS 18 H 0.07 1.07 -0.07 -0.55 8.42 8.93 1dnyA12 LYS 18 HA 0.07 0.02 0.45 -0.75 4.32 4.10 1dnyA12 LYS 18 HB2 0.10 -0.02 0.10 -0.04 1.87 2.01 1dnyA12 LYS 18 HB3 0.18 0.08 0.18 -0.04 1.79 2.19 1dnyA12 LYS 18 HG2 0.08 0.07 -0.01 -0.04 1.46 1.55 1dnyA12 LYS 18 HG3 0.14 -0.03 -0.32 -0.04 1.46 1.21 1dnyA12 LYS 18 HD2 0.07 -0.13 0.03 -0.04 1.69 1.62 1dnyA12 LYS 18 HD3 0.05 -0.01 0.08 -0.04 1.68 1.76 1dnyA12 LYS 18 HE2 -0.03 0.05 0.02 -0.04 2.99 2.98 1dnyA12 LYS 18 HE3 -0.00 0.03 0.01 -0.04 2.99 2.99 1dnyA12 LEU 19 H 0.11 0.54 -0.01 -0.55 8.37 8.47 1dnyA12 LEU 19 HA 0.29 -0.02 0.33 -0.75 4.35 4.19 1dnyA12 LEU 19 HB2 0.12 0.17 0.18 -0.04 1.64 2.07 1dnyA12 LEU 19 HB3 -0.08 -0.03 0.04 -0.04 1.64 1.53 1dnyA12 LEU 19 HG 0.74 -0.05 0.01 -0.04 1.64 2.30 1dnyA12 LEU 19 HD13 0.29 0.02 -0.09 -0.04 0.93 1.10 1dnyA12 LEU 19 HD23 0.31 -0.06 0.00 -0.04 0.89 1.10 1dnyA12 ALA 20 H -0.03 0.78 -0.38 -0.55 8.40 8.23 1dnyA12 ALA 20 HA -0.22 -0.00 0.46 -0.75 4.34 3.83 1dnyA12 ALA 20 HB3 -0.05 0.02 0.16 -0.04 1.41 1.50 1dnyA12 GLU 21 H 0.07 0.53 -0.09 -0.55 8.60 8.56 1dnyA12 GLU 21 HA 0.07 0.00 0.40 -0.75 4.29 4.01 1dnyA12 GLU 21 HB2 0.07 0.15 0.31 -0.04 2.09 2.57 1dnyA12 GLU 21 HB3 0.07 -0.05 0.07 -0.04 1.99 2.04 1dnyA12 GLU 21 HG2 0.04 -0.03 0.02 -0.04 2.34 2.34 1dnyA12 GLU 21 HG3 0.05 -0.03 0.03 -0.04 2.34 2.36 1dnyA12 ILE 22 H 0.13 0.60 0.08 -0.55 8.25 8.51 1dnyA12 ILE 22 HA 0.09 -0.03 0.35 -0.75 4.18 3.84 1dnyA12 ILE 22 HB 0.11 0.01 0.09 -0.04 1.89 2.06 1dnyA12 ILE 22 HG12 0.13 0.03 0.04 -0.04 1.49 1.66 1dnyA12 ILE 22 HG13 0.16 0.02 -0.38 -0.04 1.21 0.97 1dnyA12 ILE 22 HG23 0.25 0.06 -0.03 -0.04 0.93 1.17 1dnyA12 ILE 22 HD13 0.04 -0.01 -0.05 -0.04 0.88 0.81 1dnyA12 TRP 23 H 0.46 0.74 -0.37 -0.55 7.97 8.24 1dnyA12 TRP 23 HA 0.10 -0.13 0.30 -0.75 4.62 4.13 1dnyA12 TRP 23 HB2 0.00 0.37 0.29 -0.04 3.23 3.85 1dnyA12 TRP 23 HB3 -0.02 -0.09 -0.03 -0.04 3.23 3.04 1dnyA12 TRP 23 HD1 0.12 0.12 0.05 -0.04 7.22 7.47 1dnyA12 TRP 23 HE1 0.26 0.01 -0.16 -0.04 10.20 10.27 1dnyA12 TRP 23 HE3 -0.12 0.07 -0.14 -0.04 7.59 7.36 1dnyA12 TRP 23 HZ2 -1.44 0.01 -0.61 -0.04 7.44 5.36 1dnyA12 TRP 23 HZ3 -0.28 -0.03 -0.37 -0.04 7.13 6.41 1dnyA12 TRP 23 HH2 -0.87 0.17 -0.43 -0.04 7.19 6.01 1dnyA12 GLU 24 H 0.24 0.71 -0.00 -0.55 8.60 9.00 1dnyA12 GLU 24 HA 0.09 -0.16 0.24 -0.75 4.29 3.71 1dnyA12 GLU 24 HB2 0.04 0.07 -0.32 -0.04 2.09 1.83 1dnyA12 GLU 24 HB3 0.06 0.10 -0.03 -0.04 1.99 2.09 1dnyA12 GLU 24 HG2 0.08 0.31 0.14 -0.04 2.34 2.82 1dnyA12 GLU 24 HG3 0.04 -0.02 -0.29 -0.04 2.34 2.03 1dnyA12 ARG 25 H 0.09 0.66 -0.32 -0.55 8.46 8.33 1dnyA12 ARG 25 HA 0.03 0.03 0.44 -0.75 4.34 4.09 1dnyA12 ARG 25 HB2 0.04 -0.03 0.01 -0.04 1.90 1.89 1dnyA12 ARG 25 HB3 0.06 0.04 0.19 -0.04 1.80 2.04 1dnyA12 ARG 25 HG2 0.02 -0.02 -0.24 -0.04 1.67 1.39 1dnyA12 ARG 25 HG3 0.02 -0.01 -0.06 -0.04 1.67 1.58 1dnyA12 ARG 25 HD2 0.03 -0.01 -0.04 -0.04 3.22 3.15 1dnyA12 ARG 25 HD3 0.02 -0.02 -0.05 -0.04 3.22 3.13 1dnyA12 VAL 26 H 0.03 0.68 0.13 -0.55 8.24 8.53 1dnyA12 VAL 26 HA -0.01 0.07 0.55 -0.75 4.13 3.98 1dnyA12 VAL 26 HB -0.06 0.03 -0.00 -0.04 2.12 2.04 1dnyA12 VAL 26 HG13 -0.06 0.01 0.05 -0.04 0.97 0.94 1dnyA12 VAL 26 HG23 -0.00 0.01 -0.02 -0.04 0.95 0.89 1dnyA12 LEU 27 H -0.01 0.71 -0.07 -0.55 8.37 8.46 1dnyA12 LEU 27 HA -0.06 -0.06 0.46 -0.75 4.35 3.93 1dnyA12 LEU 27 HB2 0.02 0.10 -0.11 -0.04 1.64 1.60 1dnyA12 LEU 27 HB3 -0.06 -0.08 0.01 -0.04 1.64 1.47 1dnyA12 LEU 27 HG -0.16 0.17 0.13 -0.04 1.64 1.74 1dnyA12 LEU 27 HD13 -0.50 -0.06 -0.08 -0.04 0.93 0.24 1dnyA12 LEU 27 HD23 -0.19 -0.04 -0.18 -0.04 0.89 0.44 1dnyA12 GLY 28 H 0.00 0.19 -0.86 -0.55 8.43 7.21 1dnyA12 GLY 28 HA2 0.00 0.08 0.34 -0.51 4.01 3.92 1dnyA12 GLY 28 HA3 -0.01 -0.05 0.38 -0.51 4.01 3.83 1dnyA12 VAL 29 H 0.02 0.54 0.12 -0.55 8.24 8.38 1dnyA12 VAL 29 HA 0.00 0.21 0.77 -0.75 4.13 4.35 1dnyA12 VAL 29 HB 0.03 -0.22 -0.08 -0.04 2.12 1.81 1dnyA12 VAL 29 HG13 -0.01 0.01 0.03 -0.04 0.97 0.96 1dnyA12 VAL 29 HG23 0.03 0.07 -0.45 -0.04 0.95 0.55 1dnyA12 SER 30 H -0.01 0.10 0.04 -0.55 8.46 8.04 1dnyA12 SER 30 HA 0.01 0.22 0.70 -0.75 4.49 4.66 1dnyA12 SER 30 HB2 0.01 0.05 -0.21 -0.04 3.95 3.75 1dnyA12 SER 30 HB3 0.00 -0.03 0.09 -0.04 3.93 3.95 1dnyA12 GLY 31 H -0.05 0.09 -0.19 -0.55 8.43 7.74 1dnyA12 GLY 31 HA2 -0.28 0.19 0.51 -0.51 4.01 3.92 1dnyA12 GLY 31 HA3 -0.20 -0.04 0.31 -0.51 4.01 3.57 1dnyA12 ILE 32 H -0.16 0.13 0.05 -0.55 8.25 7.73 1dnyA12 ILE 32 HA -0.19 -0.07 0.35 -0.75 4.18 3.51 1dnyA12 ILE 32 HB 0.31 0.03 0.06 -0.04 1.89 2.24 1dnyA12 ILE 32 HG12 0.22 0.12 -0.22 -0.04 1.49 1.56 1dnyA12 ILE 32 HG13 0.03 -0.17 -0.18 -0.04 1.21 0.84 1dnyA12 ILE 32 HG23 0.31 -0.00 -0.05 -0.04 0.93 1.15 1dnyA12 ILE 32 HD13 0.10 0.09 -0.33 -0.04 0.88 0.71 1dnyA12 GLY 33 H -0.45 0.05 -0.07 -0.55 8.43 7.41 1dnyA12 GLY 33 HA2 -0.30 0.22 0.85 -0.51 4.01 4.26 1dnyA12 GLY 33 HA3 -0.20 0.10 0.22 -0.51 4.01 3.62 1dnyA12 ILE 34 H -0.35 0.02 -0.08 -0.55 8.25 7.28 1dnyA12 ILE 34 HA -0.19 -0.03 0.42 -0.75 4.18 3.63 1dnyA12 ILE 34 HB 0.05 0.32 -0.46 -0.04 1.89 1.76 1dnyA12 ILE 34 HG12 -0.06 -0.09 0.11 -0.04 1.49 1.41 1dnyA12 ILE 34 HG13 -0.02 0.17 -0.02 -0.04 1.21 1.29 1dnyA12 ILE 34 HG23 -0.01 -0.02 -0.05 -0.04 0.93 0.81 1dnyA12 ILE 34 HD13 -0.05 -0.01 -0.20 -0.04 0.88 0.57 1dnyA12 LEU 35 H -0.23 0.01 0.18 -0.55 8.37 7.78 1dnyA12 LEU 35 HA -0.15 -0.21 0.41 -0.75 4.35 3.64 1dnyA12 LEU 35 HB2 -0.07 -0.03 0.02 -0.04 1.64 1.52 1dnyA12 LEU 35 HB3 -0.06 0.20 0.06 -0.04 1.64 1.80 1dnyA12 LEU 35 HG -0.03 0.08 0.11 -0.04 1.64 1.76 1dnyA12 LEU 35 HD13 -0.01 -0.03 0.03 -0.04 0.93 0.88 1dnyA12 LEU 35 HD23 -0.01 0.04 0.04 -0.04 0.89 0.91 1dnyA12 ASP 36 H -0.52 -0.25 -0.38 -0.55 8.40 6.70 1dnyA12 ASP 36 HA -0.07 0.24 0.51 -0.75 4.63 4.56 1dnyA12 ASP 36 HB2 -0.62 -0.14 -0.04 -0.04 2.71 1.86 1dnyA12 ASP 36 HB3 0.25 0.09 -0.03 -0.04 2.70 2.97 1dnyA12 ASN 37 H 0.11 0.17 0.09 -0.55 8.53 8.36 1dnyA12 ASN 37 HA 0.10 0.35 1.01 -0.75 4.76 5.47 1dnyA12 ASN 37 HB2 0.09 0.01 0.08 -0.04 2.88 3.02 1dnyA12 ASN 37 HB3 0.14 -0.02 -0.02 -0.04 2.79 2.84 1dnyA12 ASN 37 HD21 0.10 -0.00 -0.01 -0.04 7.03 7.07 1dnyA12 ASN 37 HD22 0.06 0.02 -0.04 -0.04 7.74 7.75 1dnyA12 PHE 38 H -0.11 0.61 0.15 -0.55 8.34 8.44 1dnyA12 PHE 38 HA -0.52 0.01 0.27 -0.75 4.62 3.63 1dnyA12 PHE 38 HB2 -0.16 0.08 0.09 -0.04 3.15 3.11 1dnyA12 PHE 38 HB3 -0.30 -0.04 0.04 -0.04 3.06 2.72 1dnyA12 PHE 38 HD2 -0.66 0.06 0.02 -0.04 7.28 6.65 1dnyA12 PHE 38 HE2 -0.78 0.03 -0.03 -0.04 7.38 6.56 1dnyA12 PHE 38 HZ 0.37 0.05 -0.13 -0.04 7.32 7.57 1dnyA12 PHE 39 H 0.22 0.03 -0.81 -0.55 8.34 7.23 1dnyA12 PHE 39 HA -0.01 0.10 0.66 -0.75 4.62 4.62 1dnyA12 PHE 39 HB2 0.02 -0.01 0.01 -0.04 3.15 3.13 1dnyA12 PHE 39 HB3 0.02 0.02 0.08 -0.04 3.06 3.14 1dnyA12 PHE 39 HD2 -0.01 0.00 -0.02 -0.04 7.28 7.21 1dnyA12 PHE 39 HE2 -0.06 0.07 -0.08 -0.04 7.38 7.27 1dnyA12 PHE 39 HZ -0.06 0.02 0.03 -0.04 7.32 7.27 1dnyA12 GLN 40 H -0.01 0.35 -0.62 -0.55 8.47 7.64 1dnyA12 GLN 40 HA -0.04 0.07 0.58 -0.75 4.36 4.22 1dnyA12 GLN 40 HB2 0.04 0.02 0.04 -0.04 2.15 2.20 1dnyA12 GLN 40 HB3 -0.00 -0.03 0.08 -0.04 2.02 2.03 1dnyA12 GLN 40 HG2 0.07 0.10 0.16 -0.04 2.40 2.69 1dnyA12 GLN 40 HG3 0.10 -0.27 0.11 -0.04 2.39 2.28 1dnyA12 GLN 40 HE21 0.01 -0.11 0.08 -0.04 6.97 6.91 1dnyA12 GLN 40 HE22 0.01 0.05 0.06 -0.04 7.69 7.77 1dnyA12 ILE 41 H -0.24 0.04 -0.35 -0.55 8.25 7.15 1dnyA12 ILE 41 HA -0.27 0.05 0.28 -0.75 4.18 3.49 1dnyA12 ILE 41 HB -0.10 0.25 0.33 -0.04 1.89 2.32 1dnyA12 ILE 41 HG12 -0.07 0.06 0.15 -0.04 1.49 1.59 1dnyA12 ILE 41 HG13 -0.11 -0.02 0.04 -0.04 1.21 1.08 1dnyA12 ILE 41 HG23 -0.06 -0.04 -0.19 -0.04 0.93 0.61 1dnyA12 ILE 41 HD13 -0.05 -0.02 0.06 -0.04 0.88 0.84 1dnyA12 GLY 42 H -0.51 0.17 0.09 -0.55 8.43 7.63 1dnyA12 GLY 42 HA2 -0.08 0.26 0.80 -0.51 4.01 4.49 1dnyA12 GLY 42 HA3 -0.07 -0.02 0.33 -0.51 4.01 3.74 1dnyA12 GLY 43 H 0.04 0.01 0.14 -0.55 8.43 8.07 1dnyA12 GLY 43 HA2 0.02 0.25 0.86 -0.51 4.01 4.63 1dnyA12 GLY 43 HA3 0.14 -0.02 0.35 -0.51 4.01 3.96 1dnyA12 HIS 44 H 0.17 -0.07 0.05 -0.55 8.41 8.01 1dnyA12 HIS 44 HA 0.12 0.31 0.74 -0.75 4.63 5.04 1dnyA12 HIS 44 HB2 0.04 -0.14 0.17 -0.04 3.26 3.29 1dnyA12 HIS 44 HB3 0.06 0.00 0.20 -0.04 3.20 3.42 1dnyA12 HIS 44 HD2 0.03 -0.01 0.03 -0.04 6.97 6.97 1dnyA12 HIS 44 HE1 0.04 0.02 -0.04 -0.04 7.75 7.72 1dnyA12 SER 45 H 0.19 0.08 0.19 -0.55 8.46 8.37 1dnyA12 SER 45 HA -0.12 0.25 0.84 -0.75 4.49 4.71 1dnyA12 SER 45 HB2 0.27 0.03 -0.08 -0.04 3.95 4.12 1dnyA12 SER 45 HB3 0.02 -0.00 -0.06 -0.04 3.93 3.85 1dnyA12 LEU 46 H 0.05 -0.02 0.14 -0.55 8.37 7.98 1dnyA12 LEU 46 HA -0.04 0.11 0.39 -0.75 4.35 4.06 1dnyA12 LEU 46 HB2 0.00 -0.06 0.20 -0.04 1.64 1.74 1dnyA12 LEU 46 HB3 -0.02 0.11 0.03 -0.04 1.64 1.72 1dnyA12 LEU 46 HG -0.03 0.07 0.05 -0.04 1.64 1.69 1dnyA12 LEU 46 HD13 -0.03 0.02 0.01 -0.04 0.93 0.89 1dnyA12 LEU 46 HD23 -0.01 -0.03 0.04 -0.04 0.89 0.85 1dnyA12 LYS 47 H -0.04 0.07 -0.10 -0.55 8.42 7.80 1dnyA12 LYS 47 HA -0.07 0.10 0.33 -0.75 4.32 3.93 1dnyA12 LYS 47 HB2 -0.07 -0.14 0.04 -0.04 1.87 1.65 1dnyA12 LYS 47 HB3 -0.09 0.15 -0.18 -0.04 1.79 1.62 1dnyA12 LYS 47 HG2 -0.04 0.16 0.09 -0.04 1.46 1.63 1dnyA12 LYS 47 HG3 -0.03 -0.15 0.08 -0.04 1.46 1.32 1dnyA12 LYS 47 HD2 -0.01 -0.17 0.07 -0.04 1.69 1.53 1dnyA12 LYS 47 HD3 -0.04 0.05 0.06 -0.04 1.68 1.71 1dnyA12 LYS 47 HE2 -0.02 0.04 0.01 -0.04 2.99 2.98 1dnyA12 LYS 47 HE3 -0.02 0.39 0.12 -0.04 2.99 3.44 1dnyA12 ALA 48 H -0.20 0.03 -0.40 -0.55 8.40 7.28 1dnyA12 ALA 48 HA -0.49 0.02 0.30 -0.75 4.34 3.42 1dnyA12 ALA 48 HB3 -0.86 0.03 0.06 -0.04 1.41 0.60 1dnyA12 MET 49 H -0.21 0.64 -0.23 -0.55 8.47 8.11 1dnyA12 MET 49 HA -0.17 -0.07 0.35 -0.75 4.52 3.87 1dnyA12 MET 49 HB2 -0.09 -0.04 0.16 -0.04 2.15 2.14 1dnyA12 MET 49 HB3 -0.08 0.09 0.14 -0.04 2.03 2.14 1dnyA12 MET 49 HG2 -0.05 -0.09 0.02 -0.04 2.63 2.46 1dnyA12 MET 49 HG3 -0.05 0.01 -0.02 -0.04 2.56 2.46 1dnyA12 MET 49 HE3 -0.05 0.01 -0.06 -0.04 2.10 1.96 1dnyA12 ALA 50 H -0.11 0.50 -0.15 -0.55 8.40 8.10 1dnyA12 ALA 50 HA -0.04 -0.04 0.36 -0.75 4.34 3.87 1dnyA12 ALA 50 HB3 -0.05 -0.03 0.13 -0.04 1.41 1.42 1dnyA12 VAL 51 H -0.15 0.43 -0.22 -0.55 8.24 7.76 1dnyA12 VAL 51 HA 0.02 -0.04 0.37 -0.75 4.13 3.73 1dnyA12 VAL 51 HB -0.23 0.09 0.18 -0.04 2.12 2.12 1dnyA12 VAL 51 HG13 0.21 -0.03 -0.07 -0.04 0.97 1.04 1dnyA12 VAL 51 HG23 -0.26 0.01 -0.05 -0.04 0.95 0.62 1dnyA12 ALA 52 H -0.16 0.65 0.05 -0.55 8.40 8.39 1dnyA12 ALA 52 HA 0.00 -0.04 0.36 -0.75 4.34 3.91 1dnyA12 ALA 52 HB3 -0.11 0.01 0.08 -0.04 1.41 1.35 1dnyA12 ALA 53 H -0.03 0.76 -0.46 -0.55 8.40 8.13 1dnyA12 ALA 53 HA 0.05 -0.05 0.48 -0.75 4.34 4.06 1dnyA12 ALA 53 HB3 0.00 -0.01 0.11 -0.04 1.41 1.46 1dnyA12 GLN 54 H 0.03 0.62 0.08 -0.55 8.47 8.65 1dnyA12 GLN 54 HA 0.03 -0.05 0.39 -0.75 4.36 3.98 1dnyA12 GLN 54 HB2 0.06 -0.03 0.19 -0.04 2.15 2.34 1dnyA12 GLN 54 HB3 0.12 0.07 0.11 -0.04 2.02 2.28 1dnyA12 GLN 54 HG2 0.11 -0.08 -0.02 -0.04 2.40 2.37 1dnyA12 GLN 54 HG3 0.04 -0.02 0.10 -0.04 2.39 2.48 1dnyA12 GLN 54 HE21 0.03 0.01 0.00 -0.04 6.97 6.98 1dnyA12 GLN 54 HE22 0.05 -0.04 0.02 -0.04 7.69 7.69 1dnyA12 VAL 55 H 0.12 0.43 -0.65 -0.55 8.24 7.59 1dnyA12 VAL 55 HA 0.45 -0.03 0.49 -0.75 4.13 4.28 1dnyA12 VAL 55 HB 0.14 0.18 0.25 -0.04 2.12 2.65 1dnyA12 VAL 55 HG13 0.17 -0.03 -0.13 -0.04 0.97 0.93 1dnyA12 VAL 55 HG23 0.15 -0.01 -0.03 -0.04 0.95 1.01 1dnyA12 HIS 56 H 0.19 0.48 0.20 -0.55 8.41 8.74 1dnyA12 HIS 56 HA 0.09 0.15 0.52 -0.75 4.63 4.64 1dnyA12 HIS 56 HB2 0.03 -0.05 0.18 -0.04 3.26 3.38 1dnyA12 HIS 56 HB3 0.02 -0.01 0.15 -0.04 3.20 3.32 1dnyA12 HIS 56 HD2 0.01 -0.02 -0.12 -0.04 6.97 6.79 1dnyA12 HIS 56 HE1 0.03 -0.04 -0.02 -0.04 7.75 7.67 1dnyA12 ARG 57 H 0.09 0.67 -0.33 -0.55 8.46 8.34 1dnyA12 ARG 57 HA -0.04 0.00 0.47 -0.75 4.34 4.02 1dnyA12 ARG 57 HB2 0.01 0.13 0.08 -0.04 1.90 2.09 1dnyA12 ARG 57 HB3 -0.03 -0.06 -0.06 -0.04 1.80 1.61 1dnyA12 ARG 57 HG2 0.07 -0.03 -0.04 -0.04 1.67 1.63 1dnyA12 ARG 57 HG3 0.03 -0.07 -0.05 -0.04 1.67 1.54 1dnyA12 ARG 57 HD2 0.02 -0.06 -0.02 -0.04 3.22 3.11 1dnyA12 ARG 57 HD3 -0.01 -0.00 -0.00 -0.04 3.22 3.16 1dnyA12 GLU 58 H -0.10 0.49 -0.08 -0.55 8.60 8.37 1dnyA12 GLU 58 HA -0.34 -0.06 0.49 -0.75 4.29 3.63 1dnyA12 GLU 58 HB2 -0.46 0.21 0.35 -0.04 2.09 2.15 1dnyA12 GLU 58 HB3 -1.65 -0.16 0.05 -0.04 1.99 0.18 1dnyA12 GLU 58 HG2 -0.12 0.06 0.15 -0.04 2.34 2.38 1dnyA12 GLU 58 HG3 -0.12 -0.16 0.04 -0.04 2.34 2.06 1dnyA12 TYR 59 H -0.08 1.06 -0.04 -0.55 8.29 8.68 1dnyA12 TYR 59 HA -0.03 0.10 0.71 -0.75 4.56 4.58 1dnyA12 TYR 59 HB2 0.02 -0.14 -0.12 -0.04 3.06 2.78 1dnyA12 TYR 59 HB3 0.01 -0.03 0.05 -0.04 2.98 2.96 1dnyA12 TYR 59 HD2 0.03 0.09 0.00 -0.04 7.15 7.23 1dnyA12 TYR 59 HE2 0.04 -0.05 -0.04 -0.04 6.85 6.76 1dnyA12 GLN 60 H 0.08 0.11 0.05 -0.55 8.47 8.16 1dnyA12 GLN 60 HA -0.24 0.27 0.76 -0.75 4.36 4.40 1dnyA12 GLN 60 HB2 0.00 -0.04 0.14 -0.04 2.15 2.21 1dnyA12 GLN 60 HB3 -0.01 -0.04 0.22 -0.04 2.02 2.15 1dnyA12 GLN 60 HG2 -0.17 0.02 0.04 -0.04 2.40 2.25 1dnyA12 GLN 60 HG3 -0.12 0.07 -0.09 -0.04 2.39 2.21 1dnyA12 GLN 60 HE21 -0.01 -0.04 0.01 -0.04 6.97 6.88 1dnyA12 GLN 60 HE22 -0.05 0.06 -0.01 -0.04 7.69 7.65 1dnyA12 VAL 61 H 0.13 0.21 -0.85 -0.55 8.24 7.18 1dnyA12 VAL 61 HA 0.09 0.12 0.64 -0.75 4.13 4.23 1dnyA12 VAL 61 HB 0.05 -0.00 -0.04 -0.04 2.12 2.09 1dnyA12 VAL 61 HG13 0.09 0.00 -0.22 -0.04 0.97 0.80 1dnyA12 VAL 61 HG23 0.12 0.04 -0.07 -0.04 0.95 1.01 1dnyA12 GLU 62 H 0.13 0.15 0.10 -0.55 8.60 8.44 1dnyA12 GLU 62 HA 0.11 0.06 0.55 -0.75 4.29 4.26 1dnyA12 GLU 62 HB2 0.10 0.03 0.13 -0.04 2.09 2.31 1dnyA12 GLU 62 HB3 0.15 0.00 0.16 -0.04 1.99 2.26 1dnyA12 GLU 62 HG2 0.07 -0.04 -0.02 -0.04 2.34 2.31 1dnyA12 GLU 62 HG3 0.05 -0.04 -0.02 -0.04 2.34 2.29 1dnyA12 LEU 63 H 0.03 0.21 0.02 -0.55 8.37 8.09 1dnyA12 LEU 63 HA -0.35 0.12 0.69 -0.75 4.35 4.05 1dnyA12 LEU 63 HB2 -0.05 0.04 -0.36 -0.04 1.64 1.23 1dnyA12 LEU 63 HB3 -0.03 0.01 0.18 -0.04 1.64 1.76 1dnyA12 LEU 63 HG -0.28 -0.02 -0.06 -0.04 1.64 1.24 1dnyA12 LEU 63 HD13 -0.70 0.04 -0.08 -0.04 0.93 0.14 1dnyA12 LEU 63 HD23 0.01 -0.03 -0.04 -0.04 0.89 0.79 1dnyA12 PRO 64 HA -0.05 0.21 0.48 -0.51 4.44 4.56 1dnyA12 PRO 64 HB2 -0.01 -0.20 0.15 -0.04 2.28 2.18 1dnyA12 PRO 64 HB3 -0.02 0.14 0.10 -0.04 2.02 2.20 1dnyA12 PRO 64 HG2 -0.01 -0.11 -0.03 -0.04 2.03 1.84 1dnyA12 PRO 64 HG3 0.00 0.14 -0.01 -0.04 2.03 2.13 1dnyA12 PRO 64 HD2 -0.17 0.13 0.03 -0.04 3.68 3.63 1dnyA12 PRO 64 HD3 -0.04 0.17 -0.30 -0.04 3.65 3.44 1dnyA12 LEU 65 H -0.01 0.20 0.16 -0.55 8.37 8.17 1dnyA12 LEU 65 HA -0.06 0.18 0.56 -0.75 4.35 4.28 1dnyA12 LEU 65 HB2 0.09 0.00 0.12 -0.04 1.64 1.81 1dnyA12 LEU 65 HB3 0.26 0.04 -0.01 -0.04 1.64 1.89 1dnyA12 LEU 65 HG -0.01 0.03 0.05 -0.04 1.64 1.67 1dnyA12 LEU 65 HD13 0.03 0.02 -0.04 -0.04 0.93 0.90 1dnyA12 LEU 65 HD23 -0.12 0.00 -0.10 -0.04 0.89 0.63 1dnyA12 LYS 66 H 0.06 0.11 -0.02 -0.55 8.42 8.01 1dnyA12 LYS 66 HA 0.14 0.11 0.32 -0.75 4.32 4.14 1dnyA12 LYS 66 HB2 0.04 0.01 0.01 -0.04 1.87 1.88 1dnyA12 LYS 66 HB3 0.04 0.09 0.03 -0.04 1.79 1.91 1dnyA12 LYS 66 HG2 -0.00 0.09 0.03 -0.04 1.46 1.53 1dnyA12 LYS 66 HG3 0.02 -0.08 0.07 -0.04 1.46 1.43 1dnyA12 LYS 66 HD2 0.01 -0.14 0.07 -0.04 1.69 1.59 1dnyA12 LYS 66 HD3 0.01 0.09 0.02 -0.04 1.68 1.75 1dnyA12 LYS 66 HE2 -0.01 0.04 0.02 -0.04 2.99 2.99 1dnyA12 LYS 66 HE3 -0.00 -0.06 0.05 -0.04 2.99 2.93 1dnyA12 VAL 67 H 0.00 0.01 -0.71 -0.55 8.24 6.99 1dnyA12 VAL 67 HA 0.06 0.10 0.41 -0.75 4.13 3.95 1dnyA12 VAL 67 HB -0.19 0.04 -0.03 -0.04 2.12 1.91 1dnyA12 VAL 67 HG13 -0.80 0.03 -0.15 -0.04 0.97 0.01 1dnyA12 VAL 67 HG23 -0.01 0.02 -0.04 -0.04 0.95 0.88 1dnyA12 LEU 68 H -0.07 0.33 -0.19 -0.55 8.37 7.89 1dnyA12 LEU 68 HA -0.03 0.10 0.22 -0.75 4.35 3.88 1dnyA12 LEU 68 HB2 -0.20 0.14 0.10 -0.04 1.64 1.63 1dnyA12 LEU 68 HB3 -0.35 -0.02 0.00 -0.04 1.64 1.22 1dnyA12 LEU 68 HG -0.55 -0.03 0.06 -0.04 1.64 1.09 1dnyA12 LEU 68 HD13 -0.30 0.02 -0.05 -0.04 0.93 0.55 1dnyA12 LEU 68 HD23 -0.97 -0.03 -0.15 -0.04 0.89 -0.30 1dnyA12 PHE 69 H 0.13 0.49 -0.68 -0.55 8.34 7.72 1dnyA12 PHE 69 HA 0.03 0.05 0.57 -0.75 4.62 4.51 1dnyA12 PHE 69 HB2 -0.01 0.01 0.06 -0.04 3.15 3.16 1dnyA12 PHE 69 HB3 0.00 -0.00 -0.06 -0.04 3.06 2.96 1dnyA12 PHE 69 HD2 -0.03 0.00 -0.16 -0.04 7.28 7.05 1dnyA12 PHE 69 HE2 -0.04 -0.03 -0.08 -0.04 7.38 7.18 1dnyA12 PHE 69 HZ -0.02 -0.08 -0.09 -0.04 7.32 7.08 1dnyA12 ALA 70 H 0.16 0.47 -0.07 -0.55 8.40 8.41 1dnyA12 ALA 70 HA 0.12 0.00 0.46 -0.75 4.34 4.18 1dnyA12 ALA 70 HB3 0.12 -0.00 0.09 -0.04 1.41 1.58 1dnyA12 GLN 71 H 0.13 0.56 -0.46 -0.55 8.47 8.15 1dnyA12 GLN 71 HA 0.14 0.12 0.61 -0.75 4.36 4.48 1dnyA12 GLN 71 HB2 0.20 -0.14 0.09 -0.04 2.15 2.26 1dnyA12 GLN 71 HB3 0.15 -0.03 0.02 -0.04 2.02 2.13 1dnyA12 GLN 71 HG2 0.17 -0.12 -0.66 -0.04 2.40 1.75 1dnyA12 GLN 71 HG3 0.19 0.13 -0.05 -0.04 2.39 2.62 1dnyA12 GLN 71 HE21 0.28 -0.02 -0.07 -0.04 6.97 7.12 1dnyA12 GLN 71 HE22 0.17 0.01 -0.05 -0.04 7.69 7.78 1dnyA12 PRO 72 HA 0.52 0.14 0.56 -0.51 4.44 5.16 1dnyA12 PRO 72 HB2 0.36 -0.26 0.30 -0.04 2.28 2.64 1dnyA12 PRO 72 HB3 0.03 0.17 0.26 -0.04 2.02 2.43 1dnyA12 PRO 72 HG2 0.15 -0.09 0.05 -0.04 2.03 2.09 1dnyA12 PRO 72 HG3 0.13 0.13 0.10 -0.04 2.03 2.34 1dnyA12 PRO 72 HD2 0.14 0.04 -0.15 -0.04 3.68 3.67 1dnyA12 PRO 72 HD3 0.14 0.29 -0.84 -0.04 3.65 3.19 1dnyA12 THR 73 H 0.38 0.58 -0.06 -0.55 8.28 8.63 1dnyA12 THR 73 HA -0.02 0.13 0.55 -0.75 4.39 4.29 1dnyA12 THR 73 HB 0.05 0.26 -0.18 -0.04 4.32 4.40 1dnyA12 THR 73 HG23 0.06 -0.04 -0.22 -0.04 1.22 0.98 1dnyA12 ILE 74 H -0.60 0.12 0.05 -0.55 8.25 7.28 1dnyA12 ILE 74 HA -0.57 0.21 0.36 -0.75 4.18 3.43 1dnyA12 ILE 74 HB -0.61 -0.37 0.07 -0.04 1.89 0.94 1dnyA12 ILE 74 HG12 -3.77 0.20 -0.19 -0.04 1.49 -2.30 1dnyA12 ILE 74 HG13 -2.67 -0.06 -0.10 -0.04 1.21 -1.67 1dnyA12 ILE 74 HG23 -0.49 0.06 -0.39 -0.04 0.93 0.07 1dnyA12 ILE 74 HD13 -0.85 0.09 -0.45 -0.04 0.88 -0.37 1dnyA12 LYS 75 H -0.20 -0.07 0.16 -0.55 8.42 7.75 1dnyA12 LYS 75 HA -0.07 0.10 0.41 -0.75 4.32 4.00 1dnyA12 LYS 75 HB2 -0.08 -0.09 0.20 -0.04 1.87 1.86 1dnyA12 LYS 75 HB3 -0.03 0.12 0.03 -0.04 1.79 1.87 1dnyA12 LYS 75 HG2 -0.03 0.02 0.01 -0.04 1.46 1.42 1dnyA12 LYS 75 HG3 -0.06 -0.02 0.05 -0.04 1.46 1.39 1dnyA12 LYS 75 HD2 -0.03 0.06 -0.01 -0.04 1.69 1.66 1dnyA12 LYS 75 HD3 -0.03 0.02 -0.01 -0.04 1.68 1.61 1dnyA12 LYS 75 HE2 -0.02 -0.03 -0.07 -0.04 2.99 2.83 1dnyA12 LYS 75 HE3 -0.02 0.05 -0.04 -0.04 2.99 2.95 1dnyA12 ALA 76 H 0.00 0.04 -0.18 -0.55 8.40 7.71 1dnyA12 ALA 76 HA 0.06 0.07 0.29 -0.75 4.34 4.02 1dnyA12 ALA 76 HB3 0.11 0.06 0.01 -0.04 1.41 1.55 1dnyA12 LEU 77 H 0.15 0.30 -0.34 -0.55 8.37 7.93 1dnyA12 LEU 77 HA 0.21 0.05 0.34 -0.75 4.35 4.20 1dnyA12 LEU 77 HB2 0.30 0.15 0.28 -0.04 1.64 2.34 1dnyA12 LEU 77 HB3 0.28 -0.04 -0.03 -0.04 1.64 1.82 1dnyA12 LEU 77 HG 0.84 -0.04 0.04 -0.04 1.64 2.43 1dnyA12 LEU 77 HD13 0.20 -0.02 -0.07 -0.04 0.93 1.00 1dnyA12 LEU 77 HD23 0.24 -0.05 0.07 -0.04 0.89 1.10 1dnyA12 ALA 78 H 0.06 0.58 0.01 -0.55 8.40 8.50 1dnyA12 ALA 78 HA 0.03 0.00 0.23 -0.75 4.34 3.85 1dnyA12 ALA 78 HB3 -0.02 0.04 -0.14 -0.04 1.41 1.25 1dnyA12 GLN 79 H 0.03 0.87 -0.34 -0.55 8.47 8.49 1dnyA12 GLN 79 HA -0.01 -0.08 0.32 -0.75 4.36 3.84 1dnyA12 GLN 79 HB2 0.04 0.15 0.17 -0.04 2.15 2.47 1dnyA12 GLN 79 HB3 -0.01 -0.04 -0.05 -0.04 2.02 1.89 1dnyA12 GLN 79 HG2 -0.00 0.06 -0.03 -0.04 2.40 2.39 1dnyA12 GLN 79 HG3 -0.00 -0.07 -0.13 -0.04 2.39 2.14 1dnyA12 GLN 79 HE21 -0.02 -0.06 -0.05 -0.04 6.97 6.80 1dnyA12 GLN 79 HE22 -0.02 0.02 -0.06 -0.04 7.69 7.59 1dnyA12 TYR 80 H 0.16 0.99 0.12 -0.55 8.29 9.01 1dnyA12 TYR 80 HA 0.00 -0.07 0.33 -0.75 4.56 4.07 1dnyA12 TYR 80 HB2 0.05 0.05 0.13 -0.04 3.06 3.24 1dnyA12 TYR 80 HB3 0.03 0.01 0.04 -0.04 2.98 3.01 1dnyA12 TYR 80 HD2 0.03 0.01 -0.11 -0.04 7.15 7.03 1dnyA12 TYR 80 HE2 0.03 0.02 0.05 -0.04 6.85 6.91 1dnyA12 VAL 81 H 0.08 0.47 -0.56 -0.55 8.24 7.68 1dnyA12 VAL 81 HA -0.04 0.08 0.59 -0.75 4.13 4.00 1dnyA12 VAL 81 HB -0.38 -0.09 0.10 -0.04 2.12 1.70 1dnyA12 VAL 81 HG13 -0.78 -0.01 -0.08 -0.04 0.97 0.06 1dnyA12 VAL 81 HG23 0.00 -0.03 -0.10 -0.04 0.95 0.78 1dnyA12 ALA 82 H -0.10 0.57 0.25 -0.55 8.40 8.58 1dnyA12 ALA 82 HA -0.08 -0.08 0.35 -0.75 4.34 3.78 1dnyA12 ALA 82 HB3 -0.03 -0.05 0.06 -0.04 1.41 1.35 1dnyA12 THR 83 H -0.04 0.54 -0.92 -0.55 8.28 7.31 1dnyA12 THR 83 HA -0.04 0.11 0.62 -0.75 4.39 4.34 1dnyA12 THR 83 HB -0.03 -0.10 -0.27 -0.04 4.32 3.88 1dnyA12 THR 83 HG23 -0.06 0.08 -0.09 -0.04 1.22 1.10