============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 10 1.000 -4.371 4.006 -4.096 -99.200 -91.000 TYR 13 0.840 -2.532 -0.634 4.048 -99.200 -91.000 PHE 36 1.000 -2.156 -7.623 -2.328 -99.200 -91.000 PHE 50 1.000 7.055 5.887 -5.560 -99.200 -91.000 PHE 63 1.000 -8.060 2.398 -7.507 -99.200 -91.000 PHE 66 1.000 -3.347 -0.308 -6.389 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cdnA14 LYS 1 H 0.07 0.00 0.02 -0.55 8.42 7.95 1cdnA14 LYS 1 HA 0.09 -0.08 0.20 -0.75 4.32 3.77 1cdnA14 LYS 1 HB2 0.20 -0.00 -0.06 -0.04 1.87 1.97 1cdnA14 LYS 1 HB3 0.15 -0.10 -0.04 -0.04 1.79 1.77 1cdnA14 LYS 1 HG2 0.20 0.04 0.01 -0.04 1.46 1.67 1cdnA14 LYS 1 HG3 0.20 0.01 -0.04 -0.04 1.46 1.59 1cdnA14 LYS 1 HD2 0.07 -0.07 0.01 -0.04 1.69 1.67 1cdnA14 LYS 1 HD3 0.07 0.01 0.03 -0.04 1.68 1.75 1cdnA14 LYS 1 HE2 0.03 0.04 0.01 -0.04 2.99 3.04 1cdnA14 LYS 1 HE3 -0.02 0.01 -0.00 -0.04 2.99 2.93 1cdnA14 SER 2 H 0.08 0.06 0.13 -0.55 8.46 8.19 1cdnA14 SER 2 HA 0.07 0.29 0.71 -0.75 4.49 4.80 1cdnA14 SER 2 HB2 0.06 0.05 0.14 -0.04 3.95 4.16 1cdnA14 SER 2 HB3 0.05 0.12 0.13 -0.04 3.93 4.19 1cdnA14 PRO 3 HA 0.20 0.12 0.42 -0.51 4.44 4.66 1cdnA14 PRO 3 HB2 0.12 -0.00 0.05 -0.04 2.28 2.41 1cdnA14 PRO 3 HB3 0.15 0.08 0.09 -0.04 2.02 2.29 1cdnA14 PRO 3 HG2 0.05 0.09 0.10 -0.04 2.03 2.23 1cdnA14 PRO 3 HG3 0.05 0.10 0.11 -0.04 2.03 2.25 1cdnA14 PRO 3 HD2 0.06 0.07 0.25 -0.04 3.68 4.02 1cdnA14 PRO 3 HD3 0.06 0.29 0.25 -0.04 3.65 4.21 1cdnA14 GLU 4 H 0.10 0.15 -0.24 -0.55 8.60 8.06 1cdnA14 GLU 4 HA 0.06 0.12 0.44 -0.75 4.29 4.15 1cdnA14 GLU 4 HB2 0.05 -0.03 0.06 -0.04 2.09 2.13 1cdnA14 GLU 4 HB3 0.03 0.07 0.01 -0.04 1.99 2.06 1cdnA14 GLU 4 HG2 0.03 0.07 0.02 -0.04 2.34 2.42 1cdnA14 GLU 4 HG3 0.06 0.00 -0.01 -0.04 2.34 2.35 1cdnA14 GLU 5 H 0.09 0.09 -0.18 -0.55 8.60 8.06 1cdnA14 GLU 5 HA 0.07 0.09 0.46 -0.75 4.29 4.15 1cdnA14 GLU 5 HB2 0.07 -0.05 0.17 -0.04 2.09 2.24 1cdnA14 GLU 5 HB3 0.11 0.04 0.14 -0.04 1.99 2.24 1cdnA14 GLU 5 HG2 0.05 0.02 0.07 -0.04 2.34 2.44 1cdnA14 GLU 5 HG3 0.06 0.02 0.05 -0.04 2.34 2.42 1cdnA14 LEU 6 H 0.20 0.61 -0.20 -0.55 8.37 8.43 1cdnA14 LEU 6 HA 0.33 0.02 0.39 -0.75 4.35 4.34 1cdnA14 LEU 6 HB2 0.37 0.07 0.08 -0.04 1.64 2.12 1cdnA14 LEU 6 HB3 0.64 -0.02 -0.03 -0.04 1.64 2.19 1cdnA14 LEU 6 HG 0.23 0.09 -0.25 -0.04 1.64 1.67 1cdnA14 LEU 6 HD13 0.16 0.01 -0.09 -0.04 0.93 0.97 1cdnA14 LEU 6 HD23 0.44 -0.00 -0.09 -0.04 0.89 1.19 1cdnA14 LYS 7 H 0.23 0.56 -0.19 -0.55 8.42 8.47 1cdnA14 LYS 7 HA -0.24 0.01 0.59 -0.75 4.32 3.92 1cdnA14 LYS 7 HB2 -0.31 0.04 0.14 -0.04 1.87 1.70 1cdnA14 LYS 7 HB3 -0.12 0.14 0.19 -0.04 1.79 1.95 1cdnA14 LYS 7 HG2 -0.41 -0.02 -0.01 -0.04 1.46 0.98 1cdnA14 LYS 7 HG3 -0.29 0.01 -0.16 -0.04 1.46 0.98 1cdnA14 LYS 7 HD2 -0.89 -0.02 0.10 -0.04 1.69 0.83 1cdnA14 LYS 7 HD3 -2.57 -0.01 0.03 -0.04 1.68 -0.91 1cdnA14 LYS 7 HE2 -0.47 -0.00 -0.02 -0.04 2.99 2.45 1cdnA14 LYS 7 HE3 -0.32 0.02 -0.05 -0.04 2.99 2.60 1cdnA14 GLY 8 H 0.04 0.56 -0.16 -0.55 8.43 8.32 1cdnA14 GLY 8 HA2 -0.01 -0.01 0.38 -0.51 4.01 3.87 1cdnA14 GLY 8 HA3 0.03 0.07 0.35 -0.51 4.01 3.94 1cdnA14 ILE 9 H 0.13 0.65 -0.06 -0.55 8.25 8.42 1cdnA14 ILE 9 HA 0.13 0.01 0.38 -0.75 4.18 3.94 1cdnA14 ILE 9 HB 0.26 0.08 0.17 -0.04 1.89 2.36 1cdnA14 ILE 9 HG12 0.11 0.04 0.04 -0.04 1.49 1.64 1cdnA14 ILE 9 HG13 0.14 -0.04 -0.09 -0.04 1.21 1.18 1cdnA14 ILE 9 HG23 0.27 -0.01 -0.12 -0.04 0.93 1.03 1cdnA14 ILE 9 HD13 0.07 -0.00 -0.02 -0.04 0.88 0.89 1cdnA14 PHE 10 H 0.25 0.73 -0.12 -0.55 8.34 8.64 1cdnA14 PHE 10 HA -0.06 -0.07 0.29 -0.75 4.62 4.03 1cdnA14 PHE 10 HB2 -0.23 0.08 0.14 -0.04 3.15 3.10 1cdnA14 PHE 10 HB3 -0.13 0.11 0.24 -0.04 3.06 3.25 1cdnA14 PHE 10 HD2 -0.95 0.13 -0.16 -0.04 7.28 6.27 1cdnA14 PHE 10 HE2 -0.09 -0.02 -0.44 -0.04 7.38 6.79 1cdnA14 PHE 10 HZ 0.03 0.01 -0.16 -0.04 7.32 7.15 1cdnA14 GLU 11 H 0.13 0.70 -0.21 -0.55 8.60 8.68 1cdnA14 GLU 11 HA 0.09 0.05 0.48 -0.75 4.29 4.16 1cdnA14 GLU 11 HB2 -0.00 0.13 0.18 -0.04 2.09 2.36 1cdnA14 GLU 11 HB3 -0.01 -0.08 0.03 -0.04 1.99 1.89 1cdnA14 GLU 11 HG2 0.02 -0.02 0.03 -0.04 2.34 2.33 1cdnA14 GLU 11 HG3 -0.03 0.10 0.06 -0.04 2.34 2.43 1cdnA14 LYS 12 H -0.02 0.69 -0.00 -0.55 8.42 8.53 1cdnA14 LYS 12 HA -0.15 -0.02 0.38 -0.75 4.32 3.77 1cdnA14 LYS 12 HB2 -0.14 -0.04 0.10 -0.04 1.87 1.75 1cdnA14 LYS 12 HB3 -0.15 0.14 0.23 -0.04 1.79 1.97 1cdnA14 LYS 12 HG2 -1.25 0.00 -0.25 -0.04 1.46 -0.08 1cdnA14 LYS 12 HG3 -0.41 -0.03 -0.05 -0.04 1.46 0.93 1cdnA14 LYS 12 HD2 -0.16 -0.02 -0.03 -0.04 1.69 1.44 1cdnA14 LYS 12 HD3 -0.18 -0.02 -0.02 -0.04 1.68 1.42 1cdnA14 LYS 12 HE2 -0.52 -0.00 -0.07 -0.04 2.99 2.36 1cdnA14 LYS 12 HE3 -0.22 -0.01 -0.04 -0.04 2.99 2.68 1cdnA14 TYR 13 H -0.03 0.57 -0.20 -0.55 8.29 8.07 1cdnA14 TYR 13 HA -0.06 0.07 0.54 -0.75 4.56 4.36 1cdnA14 TYR 13 HB2 -0.16 0.07 0.05 -0.04 3.06 2.98 1cdnA14 TYR 13 HB3 -0.10 -0.06 0.02 -0.04 2.98 2.79 1cdnA14 TYR 13 HD2 -0.04 0.12 -0.03 -0.04 7.15 7.16 1cdnA14 TYR 13 HE2 -0.02 -0.01 -0.09 -0.04 6.85 6.68 1cdnA14 ALA 14 H -0.11 0.72 0.01 -0.55 8.40 8.48 1cdnA14 ALA 14 HA -0.09 -0.16 0.42 -0.75 4.34 3.76 1cdnA14 ALA 14 HB3 -0.16 0.05 -0.12 -0.04 1.41 1.14 1cdnA14 ALA 15 H -0.03 0.71 0.03 -0.55 8.40 8.56 1cdnA14 ALA 15 HA -0.00 0.09 0.20 -0.75 4.34 3.88 1cdnA14 ALA 15 HB3 -0.03 -0.02 0.04 -0.04 1.41 1.36 1cdnA14 LYS 16 H -0.04 0.17 -0.93 -0.55 8.42 7.06 1cdnA14 LYS 16 HA -0.03 0.01 0.38 -0.75 4.32 3.92 1cdnA14 LYS 16 HB2 -0.06 0.15 0.12 -0.04 1.87 2.04 1cdnA14 LYS 16 HB3 -0.01 0.02 0.07 -0.04 1.79 1.83 1cdnA14 LYS 16 HG2 -0.01 -0.05 0.01 -0.04 1.46 1.37 1cdnA14 LYS 16 HG3 -0.04 -0.01 0.08 -0.04 1.46 1.45 1cdnA14 LYS 16 HD2 0.03 -0.06 0.01 -0.04 1.69 1.64 1cdnA14 LYS 16 HD3 0.00 -0.05 0.01 -0.04 1.68 1.60 1cdnA14 LYS 16 HE2 -0.08 -0.00 0.02 -0.04 2.99 2.88 1cdnA14 LYS 16 HE3 -0.07 0.11 0.07 -0.04 2.99 3.06 1cdnA14 GLU 17 H -0.01 0.40 -0.20 -0.55 8.60 8.25 1cdnA14 GLU 17 HA -0.00 0.11 0.51 -0.75 4.29 4.16 1cdnA14 GLU 17 HB2 0.00 0.08 -0.16 -0.04 2.09 1.97 1cdnA14 GLU 17 HB3 0.01 -0.14 0.03 -0.04 1.99 1.85 1cdnA14 GLU 17 HG2 0.01 -0.09 -0.00 -0.04 2.34 2.21 1cdnA14 GLU 17 HG3 0.01 -0.03 -0.09 -0.04 2.34 2.19 1cdnA14 GLY 18 H 0.00 0.16 0.27 -0.55 8.43 8.31 1cdnA14 GLY 18 HA2 0.02 0.01 0.54 -0.51 4.01 4.07 1cdnA14 GLY 18 HA3 0.02 0.04 0.43 -0.51 4.01 3.99 1cdnA14 ASP 19 H 0.05 0.05 0.16 -0.55 8.40 8.11 1cdnA14 ASP 19 HA 0.03 0.20 0.57 -0.75 4.63 4.67 1cdnA14 ASP 19 HB2 0.04 0.07 0.12 -0.04 2.71 2.89 1cdnA14 ASP 19 HB3 0.07 -0.09 0.09 -0.04 2.70 2.73 1cdnA14 PRO 20 HA 0.06 0.08 0.18 -0.51 4.44 4.26 1cdnA14 PRO 20 HB2 0.02 0.00 -0.04 -0.04 2.28 2.23 1cdnA14 PRO 20 HB3 0.01 0.08 0.12 -0.04 2.02 2.19 1cdnA14 PRO 20 HG2 0.02 -0.04 0.04 -0.04 2.03 2.01 1cdnA14 PRO 20 HG3 0.00 0.08 0.07 -0.04 2.03 2.14 1cdnA14 PRO 20 HD2 0.02 0.05 0.22 -0.04 3.68 3.93 1cdnA14 PRO 20 HD3 0.02 0.28 0.18 -0.04 3.65 4.09 1cdnA14 ASN 21 H 0.09 0.06 -0.55 -0.55 8.53 7.59 1cdnA14 ASN 21 HA 0.03 0.14 0.60 -0.75 4.76 4.77 1cdnA14 ASN 21 HB2 0.06 0.03 -0.03 -0.04 2.88 2.89 1cdnA14 ASN 21 HB3 0.02 -0.09 0.13 -0.04 2.79 2.81 1cdnA14 ASN 21 HD21 0.02 -0.01 -0.04 -0.04 7.03 6.97 1cdnA14 ASN 21 HD22 -0.01 0.06 -0.05 -0.04 7.74 7.70 1cdnA14 GLN 22 H 0.24 0.73 -0.23 -0.55 8.47 8.66 1cdnA14 GLN 22 HA 0.38 0.13 0.79 -0.75 4.36 4.91 1cdnA14 GLN 22 HB2 0.12 -0.03 -0.29 -0.04 2.15 1.91 1cdnA14 GLN 22 HB3 0.10 -0.03 0.01 -0.04 2.02 2.06 1cdnA14 GLN 22 HG2 0.09 0.00 -0.38 -0.04 2.40 2.08 1cdnA14 GLN 22 HG3 0.12 -0.05 -0.51 -0.04 2.39 1.91 1cdnA14 GLN 22 HE21 0.06 -0.09 -0.15 -0.04 6.97 6.75 1cdnA14 GLN 22 HE22 0.04 0.06 -0.11 -0.04 7.69 7.64 1cdnA14 LEU 23 H 0.16 0.72 0.22 -0.55 8.37 8.94 1cdnA14 LEU 23 HA -0.12 0.08 0.64 -0.75 4.35 4.20 1cdnA14 LEU 23 HB2 -0.11 0.01 0.12 -0.04 1.64 1.62 1cdnA14 LEU 23 HB3 -0.11 0.02 -0.09 -0.04 1.64 1.42 1cdnA14 LEU 23 HG -1.69 0.02 -0.11 -0.04 1.64 -0.18 1cdnA14 LEU 23 HD13 -0.59 -0.00 -0.08 -0.04 0.93 0.22 1cdnA14 LEU 23 HD23 -0.31 0.03 -0.19 -0.04 0.89 0.37 1cdnA14 SER 24 H 0.02 0.17 0.22 -0.55 8.46 8.32 1cdnA14 SER 24 HA 0.19 0.20 0.73 -0.75 4.49 4.85 1cdnA14 SER 24 HB2 0.05 0.00 0.19 -0.04 3.95 4.15 1cdnA14 SER 24 HB3 0.05 0.16 0.15 -0.04 3.93 4.26 1cdnA14 LYS 25 H 0.06 0.27 0.18 -0.55 8.42 8.38 1cdnA14 LYS 25 HA 0.11 0.12 0.36 -0.75 4.32 4.17 1cdnA14 LYS 25 HB2 -0.81 0.08 0.14 -0.04 1.87 1.24 1cdnA14 LYS 25 HB3 -0.26 0.02 0.05 -0.04 1.79 1.56 1cdnA14 LYS 25 HG2 -0.20 -0.02 -0.03 -0.04 1.46 1.18 1cdnA14 LYS 25 HG3 -0.73 0.04 -0.01 -0.04 1.46 0.72 1cdnA14 LYS 25 HD2 -0.31 0.02 -0.04 -0.04 1.69 1.32 1cdnA14 LYS 25 HD3 -0.25 -0.06 -0.13 -0.04 1.68 1.21 1cdnA14 LYS 25 HE2 -0.34 -0.00 -0.02 -0.04 2.99 2.59 1cdnA14 LYS 25 HE3 -0.76 0.02 -0.02 -0.04 2.99 2.20 1cdnA14 GLU 26 H -0.02 0.09 -0.17 -0.55 8.60 7.95 1cdnA14 GLU 26 HA -0.02 0.13 0.46 -0.75 4.29 4.10 1cdnA14 GLU 26 HB2 -0.00 -0.01 0.06 -0.04 2.09 2.10 1cdnA14 GLU 26 HB3 -0.01 0.09 0.02 -0.04 1.99 2.05 1cdnA14 GLU 26 HG2 -0.04 0.03 0.00 -0.04 2.34 2.29 1cdnA14 GLU 26 HG3 -0.04 -0.07 0.07 -0.04 2.34 2.26 1cdnA14 GLU 27 H 0.01 -0.01 -0.21 -0.55 8.60 7.84 1cdnA14 GLU 27 HA 0.05 0.13 0.44 -0.75 4.29 4.15 1cdnA14 GLU 27 HB2 -0.01 -0.12 0.14 -0.04 2.09 2.05 1cdnA14 GLU 27 HB3 -0.00 0.10 -0.15 -0.04 1.99 1.90 1cdnA14 GLU 27 HG2 0.03 0.25 0.10 -0.04 2.34 2.68 1cdnA14 GLU 27 HG3 0.02 -0.13 0.07 -0.04 2.34 2.25 1cdnA14 LEU 28 H 0.02 0.60 -0.24 -0.55 8.37 8.20 1cdnA14 LEU 28 HA -0.03 0.01 0.46 -0.75 4.35 4.03 1cdnA14 LEU 28 HB2 0.11 0.08 0.10 -0.04 1.64 1.89 1cdnA14 LEU 28 HB3 0.09 0.00 -0.10 -0.04 1.64 1.59 1cdnA14 LEU 28 HG 0.03 -0.04 -0.07 -0.04 1.64 1.53 1cdnA14 LEU 28 HD13 0.27 -0.02 -0.16 -0.04 0.93 0.99 1cdnA14 LEU 28 HD23 0.15 -0.00 -0.05 -0.04 0.89 0.95 1cdnA14 LYS 29 H -0.01 0.49 -0.22 -0.55 8.42 8.13 1cdnA14 LYS 29 HA -0.01 0.02 0.39 -0.75 4.32 3.96 1cdnA14 LYS 29 HB2 -0.02 0.05 0.16 -0.04 1.87 2.01 1cdnA14 LYS 29 HB3 -0.02 0.10 0.20 -0.04 1.79 2.03 1cdnA14 LYS 29 HG2 -0.01 0.01 -0.12 -0.04 1.46 1.29 1cdnA14 LYS 29 HG3 -0.01 -0.01 0.05 -0.04 1.46 1.45 1cdnA14 LYS 29 HD2 -0.02 -0.05 -0.00 -0.04 1.69 1.58 1cdnA14 LYS 29 HD3 -0.02 0.00 -0.01 -0.04 1.68 1.62 1cdnA14 LYS 29 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.91 1cdnA14 LYS 29 HE3 -0.01 0.02 -0.03 -0.04 2.99 2.93 1cdnA14 LEU 30 H -0.03 0.66 -0.10 -0.55 8.37 8.35 1cdnA14 LEU 30 HA -0.04 0.01 0.45 -0.75 4.35 4.03 1cdnA14 LEU 30 HB2 0.06 0.09 0.16 -0.04 1.64 1.91 1cdnA14 LEU 30 HB3 0.13 -0.01 0.01 -0.04 1.64 1.73 1cdnA14 LEU 30 HG 0.02 0.08 0.04 -0.04 1.64 1.73 1cdnA14 LEU 30 HD13 0.07 -0.01 -0.04 -0.04 0.93 0.90 1cdnA14 LEU 30 HD23 0.03 -0.01 -0.02 -0.04 0.89 0.85 1cdnA14 LEU 31 H -0.32 0.69 -0.11 -0.55 8.37 8.08 1cdnA14 LEU 31 HA -1.75 -0.00 0.38 -0.75 4.35 2.22 1cdnA14 LEU 31 HB2 -0.48 0.05 0.07 -0.04 1.64 1.23 1cdnA14 LEU 31 HB3 -0.18 0.06 0.16 -0.04 1.64 1.64 1cdnA14 LEU 31 HG -0.26 -0.02 -0.08 -0.04 1.64 1.24 1cdnA14 LEU 31 HD13 -0.02 -0.01 -0.12 -0.04 0.93 0.74 1cdnA14 LEU 31 HD23 0.24 -0.02 -0.27 -0.04 0.89 0.80 1cdnA14 LEU 32 H -0.10 0.79 -0.14 -0.55 8.37 8.37 1cdnA14 LEU 32 HA 0.16 -0.05 0.24 -0.75 4.35 3.95 1cdnA14 LEU 32 HB2 0.01 0.10 0.13 -0.04 1.64 1.84 1cdnA14 LEU 32 HB3 0.05 -0.05 -0.12 -0.04 1.64 1.48 1cdnA14 LEU 32 HG 0.06 0.02 -0.00 -0.04 1.64 1.67 1cdnA14 LEU 32 HD13 0.05 -0.01 -0.21 -0.04 0.93 0.72 1cdnA14 LEU 32 HD23 0.07 -0.02 -0.20 -0.04 0.89 0.71 1cdnA14 GLN 33 H -0.05 0.73 -0.11 -0.55 8.47 8.50 1cdnA14 GLN 33 HA 0.00 -0.06 0.27 -0.75 4.36 3.82 1cdnA14 GLN 33 HB2 -0.01 0.00 0.10 -0.04 2.15 2.20 1cdnA14 GLN 33 HB3 -0.03 0.06 0.16 -0.04 2.02 2.17 1cdnA14 GLN 33 HG2 -0.00 0.03 -0.21 -0.04 2.40 2.17 1cdnA14 GLN 33 HG3 0.00 -0.05 0.01 -0.04 2.39 2.31 1cdnA14 GLN 33 HE21 0.01 0.05 -0.03 -0.04 6.97 6.96 1cdnA14 GLN 33 HE22 0.01 -0.05 -0.03 -0.04 7.69 7.58 1cdnA14 THR 34 H -0.10 0.63 -0.17 -0.55 8.28 8.09 1cdnA14 THR 34 HA -0.00 0.02 0.38 -0.75 4.39 4.04 1cdnA14 THR 34 HB 0.00 0.02 0.09 -0.04 4.32 4.39 1cdnA14 THR 34 HG23 0.09 -0.03 -0.03 -0.04 1.22 1.21 1cdnA14 GLU 35 H -0.14 0.67 0.03 -0.55 8.60 8.61 1cdnA14 GLU 35 HA -0.24 0.07 0.55 -0.75 4.29 3.92 1cdnA14 GLU 35 HB2 -0.31 0.09 0.03 -0.04 2.09 1.86 1cdnA14 GLU 35 HB3 -0.80 -0.09 0.01 -0.04 1.99 1.07 1cdnA14 GLU 35 HG2 -0.13 0.06 0.05 -0.04 2.34 2.28 1cdnA14 GLU 35 HG3 -0.00 -0.09 -0.01 -0.04 2.34 2.19 1cdnA14 PHE 36 H 0.05 0.55 -0.03 -0.55 8.34 8.36 1cdnA14 PHE 36 HA 0.01 0.12 0.78 -0.75 4.62 4.77 1cdnA14 PHE 36 HB2 0.00 -0.02 0.13 -0.04 3.15 3.23 1cdnA14 PHE 36 HB3 0.01 -0.13 0.12 -0.04 3.06 3.01 1cdnA14 PHE 36 HD2 0.03 -0.00 -0.08 -0.04 7.28 7.19 1cdnA14 PHE 36 HE2 0.10 -0.02 -0.07 -0.04 7.38 7.35 1cdnA14 PHE 36 HZ 0.09 -0.04 -0.07 -0.04 7.32 7.26 1cdnA14 PRO 37 HA 0.04 0.08 0.37 -0.51 4.44 4.42 1cdnA14 PRO 37 HB2 0.04 -0.02 0.03 -0.04 2.28 2.28 1cdnA14 PRO 37 HB3 0.03 0.01 0.08 -0.04 2.02 2.10 1cdnA14 PRO 37 HG2 0.02 0.01 0.04 -0.04 2.03 2.06 1cdnA14 PRO 37 HG3 0.02 0.27 0.11 -0.04 2.03 2.40 1cdnA14 PRO 37 HD2 0.06 0.06 0.05 -0.04 3.68 3.82 1cdnA14 PRO 37 HD3 0.02 0.26 -0.31 -0.04 3.65 3.58 1cdnA14 SER 38 H 0.10 0.16 -0.38 -0.55 8.46 7.78 1cdnA14 SER 38 HA 0.03 0.06 0.34 -0.75 4.49 4.17 1cdnA14 SER 38 HB2 0.04 0.05 -0.03 -0.04 3.95 3.97 1cdnA14 SER 38 HB3 0.03 0.05 0.05 -0.04 3.93 4.01 1cdnA14 LEU 39 H 0.07 0.37 -0.26 -0.55 8.37 8.00 1cdnA14 LEU 39 HA -0.02 0.09 0.48 -0.75 4.35 4.15 1cdnA14 LEU 39 HB2 0.03 0.14 0.10 -0.04 1.64 1.87 1cdnA14 LEU 39 HB3 -0.05 -0.03 -0.03 -0.04 1.64 1.48 1cdnA14 LEU 39 HG -0.12 -0.08 -0.04 -0.04 1.64 1.36 1cdnA14 LEU 39 HD13 -0.61 -0.00 -0.06 -0.04 0.93 0.21 1cdnA14 LEU 39 HD23 -0.13 0.02 -0.10 -0.04 0.89 0.65 1cdnA14 LEU 40 H 0.06 0.45 -0.14 -0.55 8.37 8.19 1cdnA14 LEU 40 HA 0.02 -0.02 0.40 -0.75 4.35 4.00 1cdnA14 LEU 40 HB2 0.03 -0.01 -0.29 -0.04 1.64 1.33 1cdnA14 LEU 40 HB3 0.03 0.11 0.06 -0.04 1.64 1.80 1cdnA14 LEU 40 HG 0.01 0.00 -0.19 -0.04 1.64 1.43 1cdnA14 LEU 40 HD13 0.00 -0.02 0.03 -0.04 0.93 0.90 1cdnA14 LEU 40 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81 1cdnA14 LYS 41 H 0.02 0.55 -0.23 -0.55 8.42 8.20 1cdnA14 LYS 41 HA 0.01 0.00 0.53 -0.75 4.32 4.11 1cdnA14 LYS 41 HB2 0.01 0.10 0.12 -0.04 1.87 2.06 1cdnA14 LYS 41 HB3 0.01 -0.04 -0.04 -0.04 1.79 1.67 1cdnA14 LYS 41 HG2 0.01 -0.05 -0.00 -0.04 1.46 1.38 1cdnA14 LYS 41 HG3 0.01 0.05 0.02 -0.04 1.46 1.50 1cdnA14 LYS 41 HD2 0.01 -0.00 -0.03 -0.04 1.69 1.62 1cdnA14 LYS 41 HD3 0.01 -0.04 -0.03 -0.04 1.68 1.58 1cdnA14 LYS 41 HE2 0.01 -0.04 -0.06 -0.04 2.99 2.87 1cdnA14 LYS 41 HE3 0.02 -0.02 -0.07 -0.04 2.99 2.88 1cdnA14 GLY 42 H 0.00 0.57 -0.05 -0.55 8.43 8.41 1cdnA14 GLY 42 HA2 -0.01 0.00 0.41 -0.51 4.01 3.90 1cdnA14 GLY 42 HA3 -0.00 0.13 0.15 -0.51 4.01 3.78 1cdnA14 GLY 43 H 0.00 0.83 0.26 -0.55 8.43 8.97 1cdnA14 GLY 43 HA2 -0.00 -0.03 0.33 -0.51 4.01 3.80 1cdnA14 GLY 43 HA3 -0.00 0.07 0.59 -0.51 4.01 4.16 1cdnA14 SER 44 H -0.00 0.14 -0.09 -0.55 8.46 7.96 1cdnA14 SER 44 HA 0.00 0.00 0.55 -0.75 4.49 4.29 1cdnA14 SER 44 HB2 0.01 0.05 -0.03 -0.04 3.95 3.93 1cdnA14 SER 44 HB3 0.01 -0.11 -0.02 -0.04 3.93 3.77 1cdnA14 THR 45 H 0.01 0.04 0.19 -0.55 8.28 7.96 1cdnA14 THR 45 HA 0.01 0.25 0.58 -0.75 4.39 4.47 1cdnA14 THR 45 HB 0.00 -0.06 0.15 -0.04 4.32 4.37 1cdnA14 THR 45 HG23 0.00 0.06 0.11 -0.04 1.22 1.35 1cdnA14 LEU 46 H 0.00 0.22 0.17 -0.55 8.37 8.22 1cdnA14 LEU 46 HA 0.03 0.19 0.41 -0.75 4.35 4.23 1cdnA14 LEU 46 HB2 0.00 0.17 0.15 -0.04 1.64 1.92 1cdnA14 LEU 46 HB3 -0.02 -0.08 0.13 -0.04 1.64 1.63 1cdnA14 LEU 46 HG -0.04 -0.07 -0.25 -0.04 1.64 1.25 1cdnA14 LEU 46 HD13 0.04 0.02 -0.02 -0.04 0.93 0.93 1cdnA14 LEU 46 HD23 -0.04 0.02 -0.02 -0.04 0.89 0.81 1cdnA14 ASP 47 H -0.00 0.11 -0.18 -0.55 8.40 7.77 1cdnA14 ASP 47 HA -0.02 0.08 0.38 -0.75 4.63 4.31 1cdnA14 ASP 47 HB2 0.00 -0.04 0.07 -0.04 2.71 2.69 1cdnA14 ASP 47 HB3 -0.00 0.08 -0.01 -0.04 2.70 2.72 1cdnA14 GLU 48 H 0.03 0.04 -0.23 -0.55 8.60 7.89 1cdnA14 GLU 48 HA 0.05 0.07 0.39 -0.75 4.29 4.04 1cdnA14 GLU 48 HB2 0.02 0.01 0.12 -0.04 2.09 2.20 1cdnA14 GLU 48 HB3 0.02 0.07 -0.01 -0.04 1.99 2.03 1cdnA14 GLU 48 HG2 0.02 0.07 0.04 -0.04 2.34 2.42 1cdnA14 GLU 48 HG3 0.02 -0.07 0.05 -0.04 2.34 2.31 1cdnA14 LEU 49 H 0.05 0.69 -0.33 -0.55 8.37 8.24 1cdnA14 LEU 49 HA 0.03 0.02 0.26 -0.75 4.35 3.91 1cdnA14 LEU 49 HB2 0.03 0.10 -0.07 -0.04 1.64 1.66 1cdnA14 LEU 49 HB3 0.07 0.06 0.07 -0.04 1.64 1.81 1cdnA14 LEU 49 HG 0.06 -0.07 -0.24 -0.04 1.64 1.34 1cdnA14 LEU 49 HD13 -0.01 -0.02 -0.06 -0.04 0.93 0.81 1cdnA14 LEU 49 HD23 0.02 0.02 -0.10 -0.04 0.89 0.79 1cdnA14 PHE 50 H 0.20 0.67 -0.18 -0.55 8.34 8.48 1cdnA14 PHE 50 HA 0.03 -0.05 0.32 -0.75 4.62 4.17 1cdnA14 PHE 50 HB2 0.02 0.03 0.09 -0.04 3.15 3.25 1cdnA14 PHE 50 HB3 0.01 0.16 0.19 -0.04 3.06 3.38 1cdnA14 PHE 50 HD2 0.02 0.06 -0.13 -0.04 7.28 7.19 1cdnA14 PHE 50 HE2 0.02 -0.03 -0.14 -0.04 7.38 7.19 1cdnA14 PHE 50 HZ 0.02 0.30 -0.23 -0.04 7.32 7.37 1cdnA14 GLU 51 H 0.22 0.58 -0.18 -0.55 8.60 8.68 1cdnA14 GLU 51 HA 0.02 -0.01 0.37 -0.75 4.29 3.92 1cdnA14 GLU 51 HB2 0.07 0.11 0.12 -0.04 2.09 2.35 1cdnA14 GLU 51 HB3 0.05 -0.00 -0.04 -0.04 1.99 1.95 1cdnA14 GLU 51 HG2 0.20 0.11 0.02 -0.04 2.34 2.63 1cdnA14 GLU 51 HG3 0.09 -0.05 -0.04 -0.04 2.34 2.30 1cdnA14 GLU 52 H 0.04 0.66 -0.14 -0.55 8.60 8.61 1cdnA14 GLU 52 HA -0.01 -0.01 0.32 -0.75 4.29 3.84 1cdnA14 GLU 52 HB2 0.00 0.09 0.10 -0.04 2.09 2.24 1cdnA14 GLU 52 HB3 -0.02 -0.05 -0.03 -0.04 1.99 1.86 1cdnA14 GLU 52 HG2 -0.00 -0.04 -0.01 -0.04 2.34 2.25 1cdnA14 GLU 52 HG3 0.01 0.11 -0.03 -0.04 2.34 2.39 1cdnA14 LEU 53 H -0.02 0.56 -0.31 -0.55 8.37 8.05 1cdnA14 LEU 53 HA -0.05 0.08 0.66 -0.75 4.35 4.28 1cdnA14 LEU 53 HB2 -0.06 0.06 0.11 -0.04 1.64 1.70 1cdnA14 LEU 53 HB3 0.01 -0.13 -0.08 -0.04 1.64 1.40 1cdnA14 LEU 53 HG 0.01 0.25 -0.09 -0.04 1.64 1.77 1cdnA14 LEU 53 HD13 0.11 -0.03 -0.07 -0.04 0.93 0.89 1cdnA14 LEU 53 HD23 -0.07 -0.01 -0.13 -0.04 0.89 0.65 1cdnA14 ASP 54 H -0.19 0.77 0.04 -0.55 8.40 8.48 1cdnA14 ASP 54 HA -0.11 -0.09 0.51 -0.75 4.63 4.19 1cdnA14 ASP 54 HB2 -0.46 0.00 -0.01 -0.04 2.71 2.20 1cdnA14 ASP 54 HB3 -0.37 0.15 0.13 -0.04 2.70 2.56 1cdnA14 LYS 55 H -0.05 0.68 -0.09 -0.55 8.42 8.40 1cdnA14 LYS 55 HA -0.03 0.15 0.34 -0.75 4.32 4.03 1cdnA14 LYS 55 HB2 -0.03 -0.10 0.14 -0.04 1.87 1.84 1cdnA14 LYS 55 HB3 -0.02 -0.03 0.04 -0.04 1.79 1.74 1cdnA14 LYS 55 HG2 -0.04 0.25 0.06 -0.04 1.46 1.68 1cdnA14 LYS 55 HG3 -0.03 -0.08 0.09 -0.04 1.46 1.39 1cdnA14 LYS 55 HD2 -0.02 0.10 -0.06 -0.04 1.69 1.67 1cdnA14 LYS 55 HD3 -0.03 0.04 0.09 -0.04 1.68 1.74 1cdnA14 LYS 55 HE2 -0.02 -0.03 0.05 -0.04 2.99 2.95 1cdnA14 LYS 55 HE3 -0.01 -0.04 -0.01 -0.04 2.99 2.89 1cdnA14 ASN 56 H -0.04 0.03 -0.15 -0.55 8.53 7.82 1cdnA14 ASN 56 HA -0.01 0.13 0.48 -0.75 4.76 4.60 1cdnA14 ASN 56 HB2 -0.01 0.05 0.06 -0.04 2.88 2.94 1cdnA14 ASN 56 HB3 -0.02 0.01 0.10 -0.04 2.79 2.84 1cdnA14 ASN 56 HD21 -0.01 0.08 -0.04 -0.04 7.03 7.03 1cdnA14 ASN 56 HD22 -0.01 -0.06 0.02 -0.04 7.74 7.64 1cdnA14 GLY 57 H -0.04 0.42 -0.53 -0.55 8.43 7.73 1cdnA14 GLY 57 HA2 -0.02 0.05 0.31 -0.51 4.01 3.84 1cdnA14 GLY 57 HA3 0.00 0.11 0.26 -0.51 4.01 3.86 1cdnA14 ASP 58 H -0.03 0.03 -0.09 -0.55 8.40 7.76 1cdnA14 ASP 58 HA 0.01 0.21 0.55 -0.75 4.63 4.65 1cdnA14 ASP 58 HB2 0.02 0.04 0.08 -0.04 2.71 2.80 1cdnA14 ASP 58 HB3 0.00 0.02 -0.00 -0.04 2.70 2.67 1cdnA14 GLY 59 H -0.01 0.05 -0.16 -0.55 8.43 7.76 1cdnA14 GLY 59 HA2 0.17 0.02 0.21 -0.51 4.01 3.90 1cdnA14 GLY 59 HA3 0.10 0.18 0.60 -0.51 4.01 4.38 1cdnA14 GLU 60 H -0.03 0.19 -0.01 -0.55 8.60 8.21 1cdnA14 GLU 60 HA 0.19 0.05 0.40 -0.75 4.29 4.17 1cdnA14 GLU 60 HB2 0.07 -0.04 -0.24 -0.04 2.09 1.84 1cdnA14 GLU 60 HB3 0.10 0.12 -0.16 -0.04 1.99 2.02 1cdnA14 GLU 60 HG2 0.19 -0.04 0.14 -0.04 2.34 2.58 1cdnA14 GLU 60 HG3 0.11 0.07 -0.45 -0.04 2.34 2.03 1cdnA14 VAL 61 H 0.03 0.75 0.19 -0.55 8.24 8.66 1cdnA14 VAL 61 HA -0.07 0.07 0.87 -0.75 4.13 4.24 1cdnA14 VAL 61 HB 0.10 -0.00 0.12 -0.04 2.12 2.30 1cdnA14 VAL 61 HG13 0.16 0.04 -0.17 -0.04 0.97 0.95 1cdnA14 VAL 61 HG23 -0.32 0.01 -0.10 -0.04 0.95 0.50 1cdnA14 SER 62 H 0.05 0.12 0.12 -0.55 8.46 8.21 1cdnA14 SER 62 HA 0.22 0.27 0.79 -0.75 4.49 5.02 1cdnA14 SER 62 HB2 0.04 -0.15 0.12 -0.04 3.95 3.91 1cdnA14 SER 62 HB3 0.06 0.10 0.17 -0.04 3.93 4.22 1cdnA14 PHE 63 H -0.04 0.74 0.33 -0.55 8.34 8.81 1cdnA14 PHE 63 HA -0.78 0.08 0.31 -0.75 4.62 3.47 1cdnA14 PHE 63 HB2 -1.29 0.09 0.15 -0.04 3.15 2.06 1cdnA14 PHE 63 HB3 -0.37 -0.03 0.14 -0.04 3.06 2.76 1cdnA14 PHE 63 HD2 -0.79 0.00 -0.06 -0.04 7.28 6.39 1cdnA14 PHE 63 HE2 0.06 0.01 -0.17 -0.04 7.38 7.24 1cdnA14 PHE 63 HZ 0.07 0.08 -0.02 -0.04 7.32 7.41 1cdnA14 GLU 64 H -0.02 0.06 -0.24 -0.55 8.60 7.85 1cdnA14 GLU 64 HA -0.19 0.14 0.44 -0.75 4.29 3.93 1cdnA14 GLU 64 HB2 -0.02 -0.09 0.13 -0.04 2.09 2.07 1cdnA14 GLU 64 HB3 -0.04 0.08 0.04 -0.04 1.99 2.03 1cdnA14 GLU 64 HG2 0.01 0.06 0.03 -0.04 2.34 2.40 1cdnA14 GLU 64 HG3 0.03 0.05 0.01 -0.04 2.34 2.39 1cdnA14 GLU 65 H -0.03 0.03 -0.02 -0.55 8.60 8.04 1cdnA14 GLU 65 HA -0.06 0.10 0.46 -0.75 4.29 4.04 1cdnA14 GLU 65 HB2 -0.04 0.33 0.23 -0.04 2.09 2.57 1cdnA14 GLU 65 HB3 -0.03 -0.03 0.18 -0.04 1.99 2.07 1cdnA14 GLU 65 HG2 0.03 0.10 0.13 -0.04 2.34 2.55 1cdnA14 GLU 65 HG3 -0.01 0.05 -0.07 -0.04 2.34 2.27 1cdnA14 PHE 66 H 0.11 0.54 -0.31 -0.55 8.34 8.13 1cdnA14 PHE 66 HA -0.01 -0.01 0.40 -0.75 4.62 4.24 1cdnA14 PHE 66 HB2 0.27 -0.01 -0.08 -0.04 3.15 3.29 1cdnA14 PHE 66 HB3 -0.17 0.12 0.04 -0.04 3.06 3.01 1cdnA14 PHE 66 HD2 -0.25 0.10 -0.05 -0.04 7.28 7.04 1cdnA14 PHE 66 HE2 0.19 -0.01 -0.11 -0.04 7.38 7.41 1cdnA14 PHE 66 HZ 0.29 0.01 -0.07 -0.04 7.32 7.50 1cdnA14 GLN 67 H -0.21 0.59 -0.44 -0.55 8.47 7.85 1cdnA14 GLN 67 HA -0.45 -0.07 0.44 -0.75 4.36 3.53 1cdnA14 GLN 67 HB2 -0.18 0.12 0.11 -0.04 2.15 2.16 1cdnA14 GLN 67 HB3 -0.19 -0.08 0.11 -0.04 2.02 1.82 1cdnA14 GLN 67 HG2 -0.36 0.20 0.25 -0.04 2.40 2.45 1cdnA14 GLN 67 HG3 -0.20 -0.07 0.08 -0.04 2.39 2.17 1cdnA14 GLN 67 HE21 -1.27 0.58 0.13 -0.04 6.97 6.37 1cdnA14 GLN 67 HE22 -0.82 -0.09 -0.04 -0.04 7.69 6.71 1cdnA14 VAL 68 H -0.17 0.67 -0.33 -0.55 8.24 7.86 1cdnA14 VAL 68 HA -0.13 0.01 0.49 -0.75 4.13 3.75 1cdnA14 VAL 68 HB -0.10 0.08 0.18 -0.04 2.12 2.24 1cdnA14 VAL 68 HG13 -0.07 0.03 -0.04 -0.04 0.97 0.84 1cdnA14 VAL 68 HG23 -0.07 0.00 0.16 -0.04 0.95 1.00 1cdnA14 LEU 69 H -0.32 0.58 -0.17 -0.55 8.37 7.91 1cdnA14 LEU 69 HA -0.18 0.08 0.38 -0.75 4.35 3.87 1cdnA14 LEU 69 HB2 -0.19 -0.02 0.09 -0.04 1.64 1.47 1cdnA14 LEU 69 HB3 -0.65 0.06 0.11 -0.04 1.64 1.12 1cdnA14 LEU 69 HG -0.29 -0.02 -0.16 -0.04 1.64 1.13 1cdnA14 LEU 69 HD13 -0.10 0.00 -0.04 -0.04 0.93 0.75 1cdnA14 LEU 69 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.75 1cdnA14 VAL 70 H -0.52 0.26 -0.11 -0.55 8.24 7.32 1cdnA14 VAL 70 HA -0.25 0.02 0.34 -0.75 4.13 3.49 1cdnA14 VAL 70 HB -0.25 0.13 0.15 -0.04 2.12 2.11 1cdnA14 VAL 70 HG13 -0.07 -0.02 -0.01 -0.04 0.97 0.83 1cdnA14 VAL 70 HG23 -0.52 0.02 -0.03 -0.04 0.95 0.38 1cdnA14 LYS 71 H -0.19 0.66 -0.26 -0.55 8.42 8.08 1cdnA14 LYS 71 HA -0.09 -0.00 0.25 -0.75 4.32 3.73 1cdnA14 LYS 71 HB2 -0.10 -0.05 0.04 -0.04 1.87 1.73 1cdnA14 LYS 71 HB3 -0.11 0.14 0.16 -0.04 1.79 1.93 1cdnA14 LYS 71 HG2 -0.07 0.06 -0.29 -0.04 1.46 1.12 1cdnA14 LYS 71 HG3 -0.06 -0.01 -0.07 -0.04 1.46 1.27 1cdnA14 LYS 71 HD2 -0.07 0.01 0.00 -0.04 1.69 1.59 1cdnA14 LYS 71 HD3 -0.05 -0.02 -0.04 -0.04 1.68 1.53 1cdnA14 LYS 71 HE2 -0.05 -0.01 -0.02 -0.04 2.99 2.87 1cdnA14 LYS 71 HE3 -0.07 -0.01 -0.03 -0.04 2.99 2.84 1cdnA14 LYS 72 H -0.13 0.53 -0.11 -0.55 8.42 8.15 1cdnA14 LYS 72 HA -0.08 -0.00 0.38 -0.75 4.32 3.87 1cdnA14 LYS 72 HB2 -0.13 0.05 0.20 -0.04 1.87 1.95 1cdnA14 LYS 72 HB3 -0.10 -0.03 -0.03 -0.04 1.79 1.58 1cdnA14 LYS 72 HG2 -0.07 -0.06 -0.00 -0.04 1.46 1.29 1cdnA14 LYS 72 HG3 -0.06 -0.02 0.04 -0.04 1.46 1.38 1cdnA14 LYS 72 HD2 -0.07 -0.05 0.00 -0.04 1.69 1.53 1cdnA14 LYS 72 HD3 -0.08 0.10 -0.01 -0.04 1.68 1.65 1cdnA14 LYS 72 HE2 -0.05 -0.02 -0.02 -0.04 2.99 2.86 1cdnA14 LYS 72 HE3 -0.05 -0.04 -0.04 -0.04 2.99 2.83 1cdnA14 ILE 73 H -0.16 0.49 -0.32 -0.55 8.25 7.70 1cdnA14 ILE 73 HA -0.12 0.01 0.55 -0.75 4.18 3.87 1cdnA14 ILE 73 HB -0.14 0.02 0.18 -0.04 1.89 1.91 1cdnA14 ILE 73 HG12 -0.34 -0.03 -0.02 -0.04 1.49 1.05 1cdnA14 ILE 73 HG13 -0.30 0.20 -0.06 -0.04 1.21 1.02 1cdnA14 ILE 73 HG23 -0.07 -0.02 -0.09 -0.04 0.93 0.71 1cdnA14 ILE 73 HD13 -0.56 -0.04 -0.08 -0.04 0.88 0.16 1cdnA14 SER 74 H -0.09 0.57 0.06 -0.55 8.46 8.46 1cdnA14 SER 74 HA -0.04 0.09 0.41 -0.75 4.49 4.20 1cdnA14 SER 74 HB2 -0.02 -0.09 -0.11 -0.04 3.95 3.68 1cdnA14 SER 74 HB3 -0.02 -0.08 -0.06 -0.04 3.93 3.73 1cdnA14 GLN 75 H -0.05 0.21 0.11 -0.55 8.47 8.19 1cdnA14 GLN 75 HA -0.03 -0.02 0.14 -0.75 4.36 3.69 1cdnA14 GLN 75 HB2 -0.08 -0.05 -0.49 -0.04 2.15 1.48 1cdnA14 GLN 75 HB3 -0.06 0.16 -0.06 -0.04 2.02 2.03 1cdnA14 GLN 75 HG2 -0.04 0.01 0.04 -0.04 2.40 2.38 1cdnA14 GLN 75 HG3 -0.04 -0.07 0.01 -0.04 2.39 2.24 1cdnA14 GLN 75 HE21 -0.05 0.07 -0.01 -0.04 6.97 6.94 1cdnA14 GLN 75 HE22 -0.07 -0.02 -0.03 -0.04 7.69 7.53