============================================================================= 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 3 0.900 -2.092 15.716 -2.159 -99.200 -91.000 TYR 10 0.840 -2.177 2.202 -4.375 -99.200 -91.000 PHE 18 1.000 -6.628 -7.305 -5.869 -99.200 -91.000 TYR 25 0.840 -11.355 -2.351 0.732 -99.200 -91.000 PHE 28 1.000 -3.406 -1.045 0.345 -99.200 -91.000 PHE 35 1.000 5.140 2.077 8.594 -99.200 -91.000 PHE 53 1.000 -1.663 -4.342 -4.132 -99.200 -91.000 HIS 54 0.900 -0.358 -12.949 -6.488 -99.200 -91.000 HIS 56 0.900 -4.011 -6.874 -9.585 -99.200 -91.000 PHE 63 1.000 2.410 0.423 -0.722 -99.200 -91.000 PHE 66 1.000 1.501 6.735 -3.193 -99.200 -91.000 TYR 71 0.840 13.687 2.551 3.642 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2czyA14 PRO 31 HA 0.02 -0.03 0.17 -0.51 4.44 4.09 2czyA14 PRO 31 HB2 0.21 -0.12 0.15 -0.04 2.28 2.48 2czyA14 PRO 31 HB3 -0.01 0.01 0.05 -0.04 2.02 2.03 2czyA14 PRO 31 HG2 0.05 -0.02 0.06 -0.04 2.03 2.09 2czyA14 PRO 31 HG3 0.02 0.01 0.04 -0.04 2.03 2.06 2czyA14 PRO 31 HD2 -0.00 0.02 0.02 -0.04 3.68 3.67 2czyA14 PRO 31 HD3 -0.01 0.01 0.04 -0.04 3.65 3.65 2czyA14 VAL 32 H 0.01 0.21 0.04 -0.55 8.24 7.95 2czyA14 VAL 32 HA -0.03 0.09 0.74 -0.75 4.13 4.17 2czyA14 VAL 32 HB 0.05 0.01 0.20 -0.04 2.12 2.34 2czyA14 VAL 32 HG13 -0.83 0.02 -0.03 -0.04 0.97 0.09 2czyA14 VAL 32 HG23 -0.07 0.02 0.14 -0.04 0.95 1.01 2czyA14 HIS 33 H 0.16 0.25 0.02 -0.55 8.41 8.30 2czyA14 HIS 33 HA 0.08 0.34 0.84 -0.75 4.63 5.13 2czyA14 HIS 33 HB2 0.03 -0.04 0.18 -0.04 3.26 3.39 2czyA14 HIS 33 HB3 0.03 0.10 -0.16 -0.04 3.20 3.13 2czyA14 HIS 33 HD2 0.02 0.19 -0.22 -0.04 6.97 6.92 2czyA14 HIS 33 HE1 0.02 0.08 0.01 -0.04 7.75 7.82 2czyA14 VAL 34 H 0.15 0.24 0.14 -0.55 8.24 8.22 2czyA14 VAL 34 HA -0.01 0.10 0.34 -0.75 4.13 3.81 2czyA14 VAL 34 HB 0.04 0.00 0.05 -0.04 2.12 2.18 2czyA14 VAL 34 HG13 0.02 0.02 0.02 -0.04 0.97 0.98 2czyA14 VAL 34 HG23 0.09 0.03 0.09 -0.04 0.95 1.12 2czyA14 GLU 35 H -1.19 0.02 -0.53 -0.55 8.60 6.36 2czyA14 GLU 35 HA -0.14 0.10 0.44 -0.75 4.29 3.93 2czyA14 GLU 35 HB2 -0.41 0.00 0.09 -0.04 2.09 1.73 2czyA14 GLU 35 HB3 -0.49 0.01 0.13 -0.04 1.99 1.60 2czyA14 GLU 35 HG2 -0.03 0.04 -0.14 -0.04 2.34 2.17 2czyA14 GLU 35 HG3 -0.02 -0.01 0.04 -0.04 2.34 2.30 2czyA14 ASP 36 H -0.20 0.11 0.07 -0.55 8.40 7.84 2czyA14 ASP 36 HA 0.08 0.05 0.45 -0.75 4.63 4.45 2czyA14 ASP 36 HB2 0.03 0.02 0.28 -0.04 2.71 2.99 2czyA14 ASP 36 HB3 0.37 0.07 -0.04 -0.04 2.70 3.06 2czyA14 ALA 37 H 0.05 0.49 -0.34 -0.55 8.40 8.06 2czyA14 ALA 37 HA 0.04 0.08 0.41 -0.75 4.34 4.11 2czyA14 ALA 37 HB3 0.01 0.01 -0.04 -0.04 1.41 1.34 2czyA14 LEU 38 H 0.02 0.55 -0.17 -0.55 8.37 8.22 2czyA14 LEU 38 HA 0.06 0.02 0.43 -0.75 4.35 4.11 2czyA14 LEU 38 HB2 0.01 0.18 0.31 -0.04 1.64 2.10 2czyA14 LEU 38 HB3 0.03 -0.05 0.01 -0.04 1.64 1.59 2czyA14 LEU 38 HG 0.02 0.02 0.09 -0.04 1.64 1.73 2czyA14 LEU 38 HD13 0.01 -0.03 -0.03 -0.04 0.93 0.84 2czyA14 LEU 38 HD23 0.04 -0.01 0.02 -0.04 0.89 0.89 2czyA14 THR 39 H 0.06 0.48 -0.05 -0.55 8.28 8.23 2czyA14 THR 39 HA 0.04 0.03 0.41 -0.75 4.39 4.12 2czyA14 THR 39 HB 0.05 0.05 0.13 -0.04 4.32 4.50 2czyA14 THR 39 HG23 0.12 0.05 0.00 -0.04 1.22 1.35 2czyA14 TYR 40 H 0.23 0.47 -0.25 -0.55 8.29 8.19 2czyA14 TYR 40 HA 0.04 0.01 0.36 -0.75 4.56 4.21 2czyA14 TYR 40 HB2 0.16 0.18 0.14 -0.04 3.06 3.50 2czyA14 TYR 40 HB3 0.05 0.06 0.12 -0.04 2.98 3.18 2czyA14 TYR 40 HD2 0.13 0.01 -0.11 -0.04 7.15 7.14 2czyA14 TYR 40 HE2 0.05 -0.01 -0.06 -0.04 6.85 6.79 2czyA14 LEU 41 H 0.19 0.59 -0.22 -0.55 8.37 8.39 2czyA14 LEU 41 HA 0.10 0.01 0.41 -0.75 4.35 4.13 2czyA14 LEU 41 HB2 0.14 0.21 0.19 -0.04 1.64 2.14 2czyA14 LEU 41 HB3 0.15 -0.05 -0.02 -0.04 1.64 1.68 2czyA14 LEU 41 HG 0.32 0.01 0.03 -0.04 1.64 1.96 2czyA14 LEU 41 HD13 0.13 -0.00 -0.03 -0.04 0.93 0.99 2czyA14 LEU 41 HD23 0.34 -0.02 0.00 -0.04 0.89 1.17 2czyA14 ASP 42 H 0.04 0.47 -0.25 -0.55 8.40 8.12 2czyA14 ASP 42 HA 0.00 0.01 0.48 -0.75 4.63 4.37 2czyA14 ASP 42 HB2 0.02 0.13 0.21 -0.04 2.71 3.03 2czyA14 ASP 42 HB3 -0.01 -0.04 0.00 -0.04 2.70 2.61 2czyA14 GLN 43 H -0.07 0.57 -0.22 -0.55 8.47 8.20 2czyA14 GLN 43 HA -0.09 0.03 0.50 -0.75 4.36 4.05 2czyA14 GLN 43 HB2 -0.11 0.17 0.14 -0.04 2.15 2.31 2czyA14 GLN 43 HB3 -0.24 -0.01 -0.05 -0.04 2.02 1.69 2czyA14 GLN 43 HG2 -0.08 -0.03 -0.01 -0.04 2.40 2.24 2czyA14 GLN 43 HG3 -0.08 -0.04 0.06 -0.04 2.39 2.30 2czyA14 GLN 43 HE21 -0.03 -0.02 -0.02 -0.04 6.97 6.86 2czyA14 GLN 43 HE22 -0.01 -0.02 -0.03 -0.04 7.69 7.59 2czyA14 VAL 44 H -0.20 0.41 -0.26 -0.55 8.24 7.64 2czyA14 VAL 44 HA -0.20 0.06 0.54 -0.75 4.13 3.78 2czyA14 VAL 44 HB -0.12 0.08 0.08 -0.04 2.12 2.12 2czyA14 VAL 44 HG13 -0.03 -0.01 -0.09 -0.04 0.97 0.79 2czyA14 VAL 44 HG23 -0.77 -0.02 -0.04 -0.04 0.95 0.08 2czyA14 LYS 45 H -0.04 0.57 -0.09 -0.55 8.42 8.30 2czyA14 LYS 45 HA -0.16 0.05 0.29 -0.75 4.32 3.74 2czyA14 LYS 45 HB2 -0.02 0.27 0.20 -0.04 1.87 2.29 2czyA14 LYS 45 HB3 -0.09 -0.00 -0.02 -0.04 1.79 1.64 2czyA14 LYS 45 HG2 -0.28 -0.02 -0.03 -0.04 1.46 1.10 2czyA14 LYS 45 HG3 -0.64 -0.02 0.02 -0.04 1.46 0.77 2czyA14 LYS 45 HD2 0.22 -0.02 -0.03 -0.04 1.69 1.82 2czyA14 LYS 45 HD3 0.03 0.01 -0.06 -0.04 1.68 1.63 2czyA14 LYS 45 HE2 -0.12 -0.00 -0.02 -0.04 2.99 2.80 2czyA14 LYS 45 HE3 0.13 -0.02 -0.03 -0.04 2.99 3.04 2czyA14 ILE 46 H -0.07 0.42 -0.24 -0.55 8.25 7.81 2czyA14 ILE 46 HA -0.07 0.05 0.44 -0.75 4.18 3.85 2czyA14 ILE 46 HB -0.07 0.04 0.09 -0.04 1.89 1.90 2czyA14 ILE 46 HG12 -0.05 -0.06 0.02 -0.04 1.49 1.37 2czyA14 ILE 46 HG13 -0.05 0.14 0.15 -0.04 1.21 1.41 2czyA14 ILE 46 HG23 -0.05 -0.01 -0.06 -0.04 0.93 0.76 2czyA14 ILE 46 HD13 -0.04 -0.03 0.01 -0.04 0.88 0.77 2czyA14 ARG 47 H -0.12 0.34 -0.25 -0.55 8.46 7.88 2czyA14 ARG 47 HA -0.16 0.01 0.41 -0.75 4.34 3.85 2czyA14 ARG 47 HB2 -0.26 0.17 0.25 -0.04 1.90 2.01 2czyA14 ARG 47 HB3 -0.50 -0.07 0.01 -0.04 1.80 1.20 2czyA14 ARG 47 HG2 -0.13 -0.07 0.07 -0.04 1.67 1.50 2czyA14 ARG 47 HG3 -0.15 0.19 0.15 -0.04 1.67 1.82 2czyA14 ARG 47 HD2 -0.28 -0.02 -0.02 -0.04 3.22 2.86 2czyA14 ARG 47 HD3 -0.04 -0.04 0.02 -0.04 3.22 3.13 2czyA14 PHE 48 H -0.02 0.54 -0.49 -0.55 8.34 7.81 2czyA14 PHE 48 HA -0.02 0.12 0.86 -0.75 4.62 4.82 2czyA14 PHE 48 HB2 -0.05 0.29 0.09 -0.04 3.15 3.44 2czyA14 PHE 48 HB3 0.02 -0.10 0.20 -0.04 3.06 3.14 2czyA14 PHE 48 HD2 -0.06 -0.02 0.02 -0.04 7.28 7.18 2czyA14 PHE 48 HE2 -0.05 -0.03 -0.01 -0.04 7.38 7.24 2czyA14 PHE 48 HZ 0.33 0.01 0.01 -0.04 7.32 7.62 2czyA14 GLY 49 H -0.03 0.38 -0.45 -0.55 8.43 7.78 2czyA14 GLY 49 HA2 -0.07 0.11 0.55 -0.51 4.01 4.08 2czyA14 GLY 49 HA3 -0.05 0.04 0.36 -0.51 4.01 3.85 2czyA14 SER 50 H 0.02 0.16 -0.19 -0.55 8.46 7.91 2czyA14 SER 50 HA 0.02 0.18 0.72 -0.75 4.49 4.66 2czyA14 SER 50 HB2 0.03 0.03 0.05 -0.04 3.95 4.01 2czyA14 SER 50 HB3 0.02 -0.01 0.17 -0.04 3.93 4.08 2czyA14 ASP 51 H 0.10 0.31 -0.80 -0.55 8.40 7.46 2czyA14 ASP 51 HA 0.09 0.20 0.81 -0.75 4.63 4.97 2czyA14 ASP 51 HB2 0.25 0.06 -0.16 -0.04 2.71 2.82 2czyA14 ASP 51 HB3 0.36 -0.02 0.22 -0.04 2.70 3.22 2czyA14 PRO 52 HA 0.12 0.12 0.38 -0.51 4.44 4.55 2czyA14 PRO 52 HB2 0.05 0.02 -0.02 -0.04 2.28 2.29 2czyA14 PRO 52 HB3 0.08 0.05 0.10 -0.04 2.02 2.21 2czyA14 PRO 52 HG2 0.04 0.05 0.04 -0.04 2.03 2.11 2czyA14 PRO 52 HG3 0.04 0.12 0.05 -0.04 2.03 2.19 2czyA14 PRO 52 HD2 0.05 0.10 0.08 -0.04 3.68 3.87 2czyA14 PRO 52 HD3 0.05 0.20 -0.29 -0.04 3.65 3.56 2czyA14 ALA 53 H 0.04 0.11 -0.53 -0.55 8.40 7.48 2czyA14 ALA 53 HA 0.00 0.07 0.37 -0.75 4.34 4.03 2czyA14 ALA 53 HB3 -0.01 0.03 0.05 -0.04 1.41 1.44 2czyA14 THR 54 H -0.07 0.25 -0.03 -0.55 8.28 7.88 2czyA14 THR 54 HA -0.24 0.04 0.43 -0.75 4.39 3.86 2czyA14 THR 54 HB -0.65 0.11 0.09 -0.04 4.32 3.83 2czyA14 THR 54 HG23 -1.08 0.02 0.04 -0.04 1.22 0.16 2czyA14 TYR 55 H 0.10 0.30 -0.30 -0.55 8.29 7.83 2czyA14 TYR 55 HA 0.05 0.05 0.43 -0.75 4.56 4.34 2czyA14 TYR 55 HB2 0.04 0.16 0.08 -0.04 3.06 3.30 2czyA14 TYR 55 HB3 0.02 0.03 0.16 -0.04 2.98 3.15 2czyA14 TYR 55 HD2 0.06 -0.00 -0.05 -0.04 7.15 7.12 2czyA14 TYR 55 HE2 0.06 -0.00 -0.03 -0.04 6.85 6.84 2czyA14 ASN 56 H 0.10 0.86 0.11 -0.55 8.53 9.05 2czyA14 ASN 56 HA -0.10 0.00 0.40 -0.75 4.76 4.31 2czyA14 ASN 56 HB2 0.03 0.24 0.18 -0.04 2.88 3.29 2czyA14 ASN 56 HB3 -0.02 -0.01 -0.03 -0.04 2.79 2.69 2czyA14 ASN 56 HD21 -0.04 -0.03 0.09 -0.04 7.03 7.02 2czyA14 ASN 56 HD22 -0.01 -0.00 0.02 -0.04 7.74 7.70 2czyA14 GLY 57 H -0.04 0.50 -0.41 -0.55 8.43 7.94 2czyA14 GLY 57 HA2 -0.07 0.03 0.51 -0.51 4.01 3.97 2czyA14 GLY 57 HA3 -0.08 0.10 0.30 -0.51 4.01 3.82 2czyA14 PHE 58 H 0.03 0.70 0.01 -0.55 8.34 8.53 2czyA14 PHE 58 HA -0.17 -0.01 0.40 -0.75 4.62 4.08 2czyA14 PHE 58 HB2 -0.10 0.08 0.17 -0.04 3.15 3.26 2czyA14 PHE 58 HB3 -0.07 0.08 0.18 -0.04 3.06 3.21 2czyA14 PHE 58 HD2 -0.07 0.01 -0.03 -0.04 7.28 7.15 2czyA14 PHE 58 HE2 0.10 -0.00 -0.04 -0.04 7.38 7.39 2czyA14 PHE 58 HZ 0.46 0.01 -0.05 -0.04 7.32 7.69 2czyA14 LEU 59 H -0.10 0.55 -0.25 -0.55 8.37 8.03 2czyA14 LEU 59 HA -0.27 0.02 0.44 -0.75 4.35 3.78 2czyA14 LEU 59 HB2 -0.22 0.15 0.11 -0.04 1.64 1.63 2czyA14 LEU 59 HB3 -0.16 -0.03 -0.05 -0.04 1.64 1.37 2czyA14 LEU 59 HG -0.17 -0.05 0.01 -0.04 1.64 1.39 2czyA14 LEU 59 HD13 -0.76 0.02 -0.02 -0.04 0.93 0.13 2czyA14 LEU 59 HD23 -0.16 -0.01 -0.02 -0.04 0.89 0.66 2czyA14 GLU 60 H -0.12 0.39 -0.28 -0.55 8.60 8.05 2czyA14 GLU 60 HA -0.08 0.00 0.41 -0.75 4.29 3.87 2czyA14 GLU 60 HB2 -0.07 0.18 0.21 -0.04 2.09 2.37 2czyA14 GLU 60 HB3 -0.08 0.09 0.18 -0.04 1.99 2.14 2czyA14 GLU 60 HG2 -0.05 -0.05 -0.04 -0.04 2.34 2.15 2czyA14 GLU 60 HG3 -0.05 -0.02 0.04 -0.04 2.34 2.27 2czyA14 ILE 61 H -0.15 0.59 -0.19 -0.55 8.25 7.95 2czyA14 ILE 61 HA -0.07 0.02 0.43 -0.75 4.18 3.81 2czyA14 ILE 61 HB -0.23 0.11 0.15 -0.04 1.89 1.88 2czyA14 ILE 61 HG12 -0.11 -0.07 0.01 -0.04 1.49 1.28 2czyA14 ILE 61 HG13 -0.11 0.15 0.09 -0.04 1.21 1.30 2czyA14 ILE 61 HG23 -0.11 -0.01 -0.01 -0.04 0.93 0.76 2czyA14 ILE 61 HD13 -0.13 -0.02 -0.27 -0.04 0.88 0.42 2czyA14 MET 62 H -0.29 0.53 -0.05 -0.55 8.47 8.12 2czyA14 MET 62 HA -0.08 0.01 0.43 -0.75 4.52 4.13 2czyA14 MET 62 HB2 -0.42 0.18 0.21 -0.04 2.15 2.08 2czyA14 MET 62 HB3 -0.16 -0.00 -0.03 -0.04 2.03 1.80 2czyA14 MET 62 HG2 -0.16 -0.02 0.01 -0.04 2.63 2.42 2czyA14 MET 62 HG3 -0.11 -0.04 0.07 -0.04 2.56 2.43 2czyA14 MET 62 HE3 -0.05 -0.03 -0.03 -0.04 2.10 1.95 2czyA14 LYS 63 H -0.11 0.64 -0.19 -0.55 8.42 8.20 2czyA14 LYS 63 HA -0.04 -0.00 0.41 -0.75 4.32 3.94 2czyA14 LYS 63 HB2 -0.07 0.05 0.11 -0.04 1.87 1.92 2czyA14 LYS 63 HB3 -0.06 0.09 0.10 -0.04 1.79 1.87 2czyA14 LYS 63 HG2 -0.03 -0.01 -0.09 -0.04 1.46 1.29 2czyA14 LYS 63 HG3 -0.04 -0.04 0.05 -0.04 1.46 1.39 2czyA14 LYS 63 HD2 -0.05 0.02 -0.04 -0.04 1.69 1.58 2czyA14 LYS 63 HD3 -0.03 -0.02 -0.03 -0.04 1.68 1.55 2czyA14 LYS 63 HE2 -0.03 -0.02 -0.02 -0.04 2.99 2.89 2czyA14 LYS 63 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.90 2czyA14 GLU 64 H -0.03 0.39 -0.44 -0.55 8.60 7.98 2czyA14 GLU 64 HA -0.01 0.03 0.47 -0.75 4.29 4.03 2czyA14 GLU 64 HB2 -0.00 0.22 0.27 -0.04 2.09 2.53 2czyA14 GLU 64 HB3 0.02 -0.13 -0.00 -0.04 1.99 1.84 2czyA14 GLU 64 HG2 -0.02 -0.07 0.04 -0.04 2.34 2.26 2czyA14 GLU 64 HG3 -0.03 0.23 0.07 -0.04 2.34 2.57 2czyA14 PHE 65 H 0.13 0.48 -0.09 -0.55 8.34 8.31 2czyA14 PHE 65 HA -0.03 0.01 0.45 -0.75 4.62 4.29 2czyA14 PHE 65 HB2 -0.03 0.03 0.14 -0.04 3.15 3.25 2czyA14 PHE 65 HB3 -0.05 0.09 0.13 -0.04 3.06 3.20 2czyA14 PHE 65 HD2 -0.03 0.03 -0.09 -0.04 7.28 7.15 2czyA14 PHE 65 HE2 -0.03 -0.06 -0.20 -0.04 7.38 7.04 2czyA14 PHE 65 HZ -0.05 -0.04 -0.03 -0.04 7.32 7.15 2czyA14 LYS 66 H 0.06 0.47 -0.15 -0.55 8.42 8.25 2czyA14 LYS 66 HA -0.09 0.02 0.39 -0.75 4.32 3.88 2czyA14 LYS 66 HB2 -0.00 0.11 0.15 -0.04 1.87 2.09 2czyA14 LYS 66 HB3 -0.03 0.04 -0.04 -0.04 1.79 1.72 2czyA14 LYS 66 HG2 -0.03 -0.01 0.09 -0.04 1.46 1.47 2czyA14 LYS 66 HG3 0.01 -0.02 0.03 -0.04 1.46 1.44 2czyA14 LYS 66 HD2 -0.01 -0.04 -0.00 -0.04 1.69 1.59 2czyA14 LYS 66 HD3 -0.02 0.02 -0.01 -0.04 1.68 1.63 2czyA14 LYS 66 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.89 2czyA14 LYS 66 HE3 -0.03 0.04 -0.02 -0.04 2.99 2.94 2czyA14 SER 67 H -0.05 0.27 -0.56 -0.55 8.46 7.58 2czyA14 SER 67 HA -0.05 0.02 0.39 -0.75 4.49 4.10 2czyA14 SER 67 HB2 -0.04 0.22 0.18 -0.04 3.95 4.28 2czyA14 SER 67 HB3 -0.04 -0.07 0.05 -0.04 3.93 3.83 2czyA14 GLN 68 H -0.18 0.46 -0.60 -0.55 8.47 7.60 2czyA14 GLN 68 HA -0.26 0.07 0.32 -0.75 4.36 3.73 2czyA14 GLN 68 HB2 -0.09 0.22 -0.06 -0.04 2.15 2.18 2czyA14 GLN 68 HB3 -0.11 -0.09 0.24 -0.04 2.02 2.01 2czyA14 GLN 68 HG2 -0.17 -0.09 0.03 -0.04 2.40 2.13 2czyA14 GLN 68 HG3 -0.19 0.15 -0.07 -0.04 2.39 2.24 2czyA14 GLN 68 HE21 -0.10 0.13 0.04 -0.04 6.97 7.00 2czyA14 GLN 68 HE22 -0.06 -0.10 0.01 -0.04 7.69 7.50 2czyA14 SER 69 H -0.08 0.10 -0.02 -0.55 8.46 7.91 2czyA14 SER 69 HA -0.04 0.21 0.91 -0.75 4.49 4.81 2czyA14 SER 69 HB2 -0.02 -0.05 0.02 -0.04 3.95 3.86 2czyA14 SER 69 HB3 -0.03 0.08 -0.14 -0.04 3.93 3.79 2czyA14 ILE 70 H -0.00 0.07 0.10 -0.55 8.25 7.88 2czyA14 ILE 70 HA 0.04 0.14 0.76 -0.75 4.18 4.36 2czyA14 ILE 70 HB 0.04 0.01 -0.01 -0.04 1.89 1.89 2czyA14 ILE 70 HG12 0.11 0.19 -0.04 -0.04 1.49 1.71 2czyA14 ILE 70 HG13 0.05 -0.11 0.12 -0.04 1.21 1.23 2czyA14 ILE 70 HG23 0.19 0.05 -0.20 -0.04 0.93 0.93 2czyA14 ILE 70 HD13 0.03 -0.01 -0.08 -0.04 0.88 0.78 2czyA14 ASP 71 H 0.08 0.06 0.12 -0.55 8.40 8.11 2czyA14 ASP 71 HA 0.14 0.24 0.57 -0.75 4.63 4.82 2czyA14 ASP 71 HB2 0.07 0.08 0.11 -0.04 2.71 2.93 2czyA14 ASP 71 HB3 0.09 -0.12 0.04 -0.04 2.70 2.67 2czyA14 THR 72 H 0.18 0.18 0.17 -0.55 8.28 8.25 2czyA14 THR 72 HA -0.03 0.16 0.55 -0.75 4.39 4.32 2czyA14 THR 72 HB 0.14 0.05 0.02 -0.04 4.32 4.48 2czyA14 THR 72 HG23 -0.14 0.03 0.05 -0.04 1.22 1.11 2czyA14 PRO 73 HA 0.09 0.12 0.35 -0.51 4.44 4.49 2czyA14 PRO 73 HB2 0.05 0.03 -0.05 -0.04 2.28 2.28 2czyA14 PRO 73 HB3 0.05 0.10 0.08 -0.04 2.02 2.21 2czyA14 PRO 73 HG2 0.08 0.07 0.07 -0.04 2.03 2.21 2czyA14 PRO 73 HG3 0.11 0.11 0.09 -0.04 2.03 2.30 2czyA14 PRO 73 HD2 0.12 -0.02 0.15 -0.04 3.68 3.89 2czyA14 PRO 73 HD3 0.20 0.16 0.22 -0.04 3.65 4.18 2czyA14 GLY 74 H 0.06 0.06 -0.83 -0.55 8.43 7.18 2czyA14 GLY 74 HA2 0.01 0.10 0.46 -0.51 4.01 4.07 2czyA14 GLY 74 HA3 0.03 0.05 0.19 -0.51 4.01 3.78 2czyA14 VAL 75 H -0.02 0.38 -0.10 -0.55 8.24 7.96 2czyA14 VAL 75 HA -0.06 0.04 0.45 -0.75 4.13 3.80 2czyA14 VAL 75 HB -0.23 0.07 0.12 -0.04 2.12 2.04 2czyA14 VAL 75 HG13 -0.12 -0.01 -0.05 -0.04 0.97 0.74 2czyA14 VAL 75 HG23 -0.27 0.01 0.09 -0.04 0.95 0.73 2czyA14 ILE 76 H 0.00 0.40 -0.15 -0.55 8.25 7.95 2czyA14 ILE 76 HA 0.09 0.07 0.42 -0.75 4.18 4.01 2czyA14 ILE 76 HB 0.07 0.04 0.05 -0.04 1.89 2.00 2czyA14 ILE 76 HG12 0.15 0.05 -0.05 -0.04 1.49 1.60 2czyA14 ILE 76 HG13 0.05 -0.00 -0.01 -0.04 1.21 1.21 2czyA14 ILE 76 HG23 0.12 0.02 -0.05 -0.04 0.93 0.98 2czyA14 ILE 76 HD13 0.16 -0.00 -0.14 -0.04 0.88 0.85 2czyA14 ARG 77 H 0.01 0.39 -0.22 -0.55 8.46 8.08 2czyA14 ARG 77 HA -0.00 0.06 0.38 -0.75 4.34 4.02 2czyA14 ARG 77 HB2 -0.01 0.07 0.19 -0.04 1.90 2.11 2czyA14 ARG 77 HB3 -0.01 -0.03 -0.02 -0.04 1.80 1.70 2czyA14 ARG 77 HG2 0.01 -0.03 0.04 -0.04 1.67 1.65 2czyA14 ARG 77 HG3 0.02 0.14 0.14 -0.04 1.67 1.92 2czyA14 ARG 77 HD2 0.02 -0.03 -0.11 -0.04 3.22 3.06 2czyA14 ARG 77 HD3 0.00 -0.03 -0.02 -0.04 3.22 3.14 2czyA14 ARG 78 H -0.06 0.43 -0.28 -0.55 8.46 8.00 2czyA14 ARG 78 HA -0.10 0.03 0.39 -0.75 4.34 3.91 2czyA14 ARG 78 HB2 -0.10 0.15 0.18 -0.04 1.90 2.10 2czyA14 ARG 78 HB3 -0.14 -0.03 -0.03 -0.04 1.80 1.56 2czyA14 ARG 78 HG2 -0.07 -0.03 0.02 -0.04 1.67 1.55 2czyA14 ARG 78 HG3 -0.08 -0.04 0.03 -0.04 1.67 1.54 2czyA14 ARG 78 HD2 -0.05 -0.04 0.10 -0.04 3.22 3.19 2czyA14 ARG 78 HD3 -0.04 0.00 0.01 -0.04 3.22 3.16 2czyA14 VAL 79 H -0.18 0.47 -0.16 -0.55 8.24 7.81 2czyA14 VAL 79 HA -0.47 -0.01 0.43 -0.75 4.13 3.33 2czyA14 VAL 79 HB -0.38 0.11 0.11 -0.04 2.12 1.92 2czyA14 VAL 79 HG13 -0.57 -0.02 -0.07 -0.04 0.97 0.27 2czyA14 VAL 79 HG23 -0.61 -0.02 0.05 -0.04 0.95 0.32 2czyA14 SER 80 H -0.08 0.70 -0.14 -0.55 8.46 8.40 2czyA14 SER 80 HA 0.07 0.00 0.36 -0.75 4.49 4.16 2czyA14 SER 80 HB2 0.03 0.17 0.15 -0.04 3.95 4.25 2czyA14 SER 80 HB3 0.02 -0.01 0.02 -0.04 3.93 3.92 2czyA14 GLN 81 H -0.10 0.27 -0.63 -0.55 8.47 7.46 2czyA14 GLN 81 HA -0.01 0.12 0.73 -0.75 4.36 4.44 2czyA14 GLN 81 HB2 -0.09 0.16 0.18 -0.04 2.15 2.35 2czyA14 GLN 81 HB3 -0.11 -0.08 -0.03 -0.04 2.02 1.76 2czyA14 GLN 81 HG2 -0.05 -0.07 0.00 -0.04 2.40 2.24 2czyA14 GLN 81 HG3 -0.02 0.01 -0.03 -0.04 2.39 2.31 2czyA14 GLN 81 HE21 -0.06 -0.04 -0.08 -0.04 6.97 6.75 2czyA14 GLN 81 HE22 -0.03 -0.12 -0.19 -0.04 7.69 7.31 2czyA14 LEU 82 H -0.25 0.63 0.11 -0.55 8.37 8.31 2czyA14 LEU 82 HA -0.25 -0.00 0.44 -0.75 4.35 3.79 2czyA14 LEU 82 HB2 -0.41 0.16 0.14 -0.04 1.64 1.49 2czyA14 LEU 82 HB3 -1.13 0.02 0.06 -0.04 1.64 0.56 2czyA14 LEU 82 HG -0.49 -0.05 0.09 -0.04 1.64 1.15 2czyA14 LEU 82 HD13 -0.22 -0.01 0.02 -0.04 0.93 0.69 2czyA14 LEU 82 HD23 -0.32 -0.00 0.04 -0.04 0.89 0.57 2czyA14 PHE 83 H -0.16 0.52 -0.37 -0.55 8.34 7.78 2czyA14 PHE 83 HA 0.30 0.13 0.81 -0.75 4.62 5.10 2czyA14 PHE 83 HB2 0.09 0.12 0.10 -0.04 3.15 3.42 2czyA14 PHE 83 HB3 0.19 -0.06 0.22 -0.04 3.06 3.38 2czyA14 PHE 83 HD2 0.07 0.06 -0.18 -0.04 7.28 7.19 2czyA14 PHE 83 HE2 -0.22 0.01 -0.09 -0.04 7.38 7.04 2czyA14 PHE 83 HZ -0.78 -0.01 -0.06 -0.04 7.32 6.43 2czyA14 HIS 84 H 0.42 0.40 -0.54 -0.55 8.41 8.15 2czyA14 HIS 84 HA 0.09 0.19 0.42 -0.75 4.63 4.58 2czyA14 HIS 84 HB2 0.05 -0.05 0.10 -0.04 3.26 3.32 2czyA14 HIS 84 HB3 0.04 0.18 0.19 -0.04 3.20 3.56 2czyA14 HIS 84 HD2 0.03 -0.03 -0.02 -0.04 6.97 6.91 2czyA14 HIS 84 HE1 0.13 -0.02 0.01 -0.04 7.75 7.82 2czyA14 GLU 85 H 0.18 0.10 -0.37 -0.55 8.60 7.96 2czyA14 GLU 85 HA -0.16 0.23 0.83 -0.75 4.29 4.43 2czyA14 GLU 85 HB2 -0.25 -0.01 0.17 -0.04 2.09 1.96 2czyA14 GLU 85 HB3 -0.60 0.00 -0.03 -0.04 1.99 1.33 2czyA14 GLU 85 HG2 -0.00 0.01 0.00 -0.04 2.34 2.31 2czyA14 GLU 85 HG3 0.16 0.02 -0.16 -0.04 2.34 2.32 2czyA14 HIS 86 H 0.19 0.55 -0.54 -0.55 8.41 8.07 2czyA14 HIS 86 HA -0.01 0.19 0.82 -0.75 4.63 4.88 2czyA14 HIS 86 HB2 0.24 -0.01 0.09 -0.04 3.26 3.54 2czyA14 HIS 86 HB3 -0.08 -0.17 0.05 -0.04 3.20 2.96 2czyA14 HIS 86 HD2 -0.15 -0.09 0.02 -0.04 6.97 6.71 2czyA14 HIS 86 HE1 -0.55 0.02 -0.03 -0.04 7.75 7.14 2czyA14 PRO 87 HA 0.08 0.18 0.45 -0.51 4.44 4.64 2czyA14 PRO 87 HB2 0.03 0.04 -0.03 -0.04 2.28 2.28 2czyA14 PRO 87 HB3 0.03 0.11 0.07 -0.04 2.02 2.19 2czyA14 PRO 87 HG2 -0.00 -0.08 0.13 -0.04 2.03 2.04 2czyA14 PRO 87 HG3 -0.02 0.11 0.06 -0.04 2.03 2.14 2czyA14 PRO 87 HD2 -0.05 0.13 0.18 -0.04 3.68 3.90 2czyA14 PRO 87 HD3 -0.04 0.23 -0.06 -0.04 3.65 3.73 2czyA14 ASP 88 H 0.03 0.22 -0.00 -0.55 8.40 8.11 2czyA14 ASP 88 HA 0.04 0.09 0.34 -0.75 4.63 4.35 2czyA14 ASP 88 HB2 0.00 0.02 0.02 -0.04 2.71 2.71 2czyA14 ASP 88 HB3 0.00 0.04 0.06 -0.04 2.70 2.76 2czyA14 LEU 89 H 0.02 0.08 -0.92 -0.55 8.37 7.00 2czyA14 LEU 89 HA -0.12 0.13 0.62 -0.75 4.35 4.23 2czyA14 LEU 89 HB2 -0.25 0.18 0.11 -0.04 1.64 1.64 2czyA14 LEU 89 HB3 -1.53 0.03 -0.05 -0.04 1.64 0.05 2czyA14 LEU 89 HG -0.33 -0.08 -0.12 -0.04 1.64 1.06 2czyA14 LEU 89 HD13 -0.83 0.02 -0.04 -0.04 0.93 0.03 2czyA14 LEU 89 HD23 -0.74 0.01 -0.11 -0.04 0.89 0.02 2czyA14 ILE 90 H 0.14 0.53 0.13 -0.55 8.25 8.50 2czyA14 ILE 90 HA 0.33 0.03 0.34 -0.75 4.18 4.12 2czyA14 ILE 90 HB 0.25 0.14 0.12 -0.04 1.89 2.35 2czyA14 ILE 90 HG12 0.15 -0.04 -0.18 -0.04 1.49 1.39 2czyA14 ILE 90 HG13 0.19 -0.07 0.02 -0.04 1.21 1.31 2czyA14 ILE 90 HG23 0.13 0.06 0.08 -0.04 0.93 1.16 2czyA14 ILE 90 HD13 0.12 0.01 -0.09 -0.04 0.88 0.88 2czyA14 VAL 91 H 0.14 0.45 -0.42 -0.55 8.24 7.86 2czyA14 VAL 91 HA 0.12 0.10 0.50 -0.75 4.13 4.10 2czyA14 VAL 91 HB 0.09 -0.03 0.02 -0.04 2.12 2.15 2czyA14 VAL 91 HG13 0.06 -0.01 -0.14 -0.04 0.97 0.84 2czyA14 VAL 91 HG23 0.07 -0.05 -0.08 -0.04 0.95 0.86 2czyA14 GLY 92 H 0.18 0.29 -0.28 -0.55 8.43 8.08 2czyA14 GLY 92 HA2 0.15 0.02 0.37 -0.51 4.01 4.05 2czyA14 GLY 92 HA3 0.34 0.10 0.34 -0.51 4.01 4.28 2czyA14 PHE 93 H 0.40 0.55 -0.35 -0.55 8.34 8.39 2czyA14 PHE 93 HA -0.07 0.05 0.45 -0.75 4.62 4.29 2czyA14 PHE 93 HB2 0.31 0.05 0.02 -0.04 3.15 3.49 2czyA14 PHE 93 HB3 0.21 0.08 0.00 -0.04 3.06 3.31 2czyA14 PHE 93 HD2 0.05 0.02 -0.13 -0.04 7.28 7.19 2czyA14 PHE 93 HE2 0.06 -0.03 -0.08 -0.04 7.38 7.29 2czyA14 PHE 93 HZ -0.09 -0.02 -0.07 -0.04 7.32 7.10 2czyA14 ASN 94 H 0.28 0.35 -0.29 -0.55 8.53 8.32 2czyA14 ASN 94 HA 0.14 0.02 0.44 -0.75 4.76 4.61 2czyA14 ASN 94 HB2 0.18 0.09 0.19 -0.04 2.88 3.29 2czyA14 ASN 94 HB3 0.12 0.09 0.14 -0.04 2.79 3.10 2czyA14 ASN 94 HD21 0.06 0.04 -0.14 -0.04 7.03 6.96 2czyA14 ASN 94 HD22 0.06 -0.04 -0.01 -0.04 7.74 7.70 2czyA14 ALA 95 H 0.10 0.27 -0.64 -0.55 8.40 7.58 2czyA14 ALA 95 HA -0.05 0.05 0.37 -0.75 4.34 3.96 2czyA14 ALA 95 HB3 -0.15 0.03 0.06 -0.04 1.41 1.32 2czyA14 PHE 96 H 0.09 0.28 -0.66 -0.55 8.34 7.51 2czyA14 PHE 96 HA -0.11 0.08 0.78 -0.75 4.62 4.61 2czyA14 PHE 96 HB2 -0.45 0.17 0.09 -0.04 3.15 2.93 2czyA14 PHE 96 HB3 -0.24 -0.08 0.02 -0.04 3.06 2.71 2czyA14 PHE 96 HD2 -0.23 0.09 0.05 -0.04 7.28 7.15 2czyA14 PHE 96 HE2 -0.19 -0.05 -0.14 -0.04 7.38 6.96 2czyA14 PHE 96 HZ -0.09 -0.01 -0.24 -0.04 7.32 6.94 2czyA14 LEU 97 H -0.01 0.12 -0.07 -0.55 8.37 7.87 2czyA14 LEU 97 HA -0.05 0.01 0.55 -0.75 4.35 4.11 2czyA14 LEU 97 HB2 0.05 0.14 0.12 -0.04 1.64 1.91 2czyA14 LEU 97 HB3 0.04 -0.01 0.14 -0.04 1.64 1.76 2czyA14 LEU 97 HG -0.13 0.04 0.05 -0.04 1.64 1.56 2czyA14 LEU 97 HD13 0.14 -0.03 -0.04 -0.04 0.93 0.96 2czyA14 LEU 97 HD23 -0.14 -0.03 -0.03 -0.04 0.89 0.64 2czyA14 PRO 98 HA 0.02 0.11 0.38 -0.51 4.44 4.45 2czyA14 PRO 98 HB2 0.11 -0.19 0.06 -0.04 2.28 2.22 2czyA14 PRO 98 HB3 0.03 0.08 0.14 -0.04 2.02 2.23 2czyA14 PRO 98 HG2 0.21 -0.15 0.08 -0.04 2.03 2.13 2czyA14 PRO 98 HG3 -0.07 0.06 0.10 -0.04 2.03 2.08 2czyA14 PRO 98 HD2 -0.06 0.11 0.24 -0.04 3.68 3.93 2czyA14 PRO 98 HD3 -0.06 0.18 0.22 -0.04 3.65 3.94 2czyA14 LEU 99 H 0.04 0.12 0.13 -0.55 8.37 8.11 2czyA14 LEU 99 HA 0.04 0.17 0.29 -0.75 4.35 4.10 2czyA14 LEU 99 HB2 0.02 -0.01 0.14 -0.04 1.64 1.75 2czyA14 LEU 99 HB3 0.03 -0.01 -0.04 -0.04 1.64 1.58 2czyA14 LEU 99 HG 0.01 -0.02 0.01 -0.04 1.64 1.60 2czyA14 LEU 99 HD13 0.02 0.00 -0.02 -0.04 0.93 0.89 2czyA14 LEU 99 HD23 0.02 0.02 0.00 -0.04 0.89 0.88 2czyA14 GLY 100 H 0.10 -0.02 -0.32 -0.55 8.43 7.64 2czyA14 GLY 100 HA2 0.01 0.08 0.40 -0.51 4.01 3.98 2czyA14 GLY 100 HA3 0.07 -0.02 0.24 -0.51 4.01 3.79 2czyA14 TYR 101 H 0.33 0.07 -0.35 -0.55 8.29 7.79 2czyA14 TYR 101 HA 0.02 0.11 0.70 -0.75 4.56 4.63 2czyA14 TYR 101 HB2 0.01 0.02 0.16 -0.04 3.06 3.21 2czyA14 TYR 101 HB3 0.02 0.00 0.07 -0.04 2.98 3.03 2czyA14 TYR 101 HD2 0.02 -0.06 -0.04 -0.04 7.15 7.03 2czyA14 TYR 101 HE2 0.03 -0.04 -0.01 -0.04 6.85 6.79 2czyA14 ARG 102 H 0.03 0.26 -0.13 -0.55 8.46 8.07 2czyA14 ARG 102 HA 0.08 0.16 0.45 -0.75 4.34 4.27 2czyA14 ARG 102 HB2 0.03 0.03 0.05 -0.04 1.90 1.96 2czyA14 ARG 102 HB3 0.04 0.02 -0.09 -0.04 1.80 1.74 2czyA14 ARG 102 HG2 0.04 -0.04 0.04 -0.04 1.67 1.67 2czyA14 ARG 102 HG3 0.05 0.08 -0.02 -0.04 1.67 1.73 2czyA14 ARG 102 HD2 0.02 0.09 0.04 -0.04 3.22 3.34 2czyA14 ARG 102 HD3 0.02 -0.03 0.02 -0.04 3.22 3.18 2czyA14 ILE 103 H 0.08 0.14 0.14 -0.55 8.25 8.06 2czyA14 ILE 103 HA 0.10 0.11 0.77 -0.75 4.18 4.40 2czyA14 ILE 103 HB 0.16 0.01 0.06 -0.04 1.89 2.08 2czyA14 ILE 103 HG12 0.13 -0.00 -0.15 -0.04 1.49 1.42 2czyA14 ILE 103 HG13 0.10 -0.03 0.05 -0.04 1.21 1.29 2czyA14 ILE 103 HG23 0.11 0.02 -0.00 -0.04 0.93 1.01 2czyA14 ILE 103 HD13 0.19 0.01 0.00 -0.04 0.88 1.04 2czyA14 ASP 104 H 0.07 0.15 0.14 -0.55 8.40 8.21 2czyA14 ASP 104 HA 0.05 0.18 0.88 -0.75 4.63 4.98 2czyA14 ASP 104 HB2 0.04 -0.02 0.06 -0.04 2.71 2.74 2czyA14 ASP 104 HB3 0.03 0.00 -0.08 -0.04 2.70 2.61 2czyA14 ILE 105 H 0.04 0.18 0.06 -0.55 8.25 7.99 2czyA14 ILE 105 HA 0.05 0.14 0.60 -0.75 4.18 4.22 2czyA14 ILE 105 HB 0.08 0.06 -0.21 -0.04 1.89 1.78 2czyA14 ILE 105 HG12 0.07 -0.08 -0.04 -0.04 1.49 1.40 2czyA14 ILE 105 HG13 0.06 0.20 -0.10 -0.04 1.21 1.33 2czyA14 ILE 105 HG23 0.06 -0.03 -0.06 -0.04 0.93 0.85 2czyA14 ILE 105 HD13 0.10 -0.00 0.10 -0.04 0.88 1.03 2czyA14 PRO 106 HA 0.03 0.04 0.45 -0.51 4.44 4.45 2czyA14 PRO 106 HB2 0.03 0.01 -0.02 -0.04 2.28 2.26 2czyA14 PRO 106 HB3 0.02 -0.00 0.09 -0.04 2.02 2.09 2czyA14 PRO 106 HG2 0.04 0.06 0.06 -0.04 2.03 2.15 2czyA14 PRO 106 HG3 0.03 0.02 0.05 -0.04 2.03 2.10 2czyA14 PRO 106 HD2 0.05 0.18 0.21 -0.04 3.68 4.08 2czyA14 PRO 106 HD3 0.04 0.09 0.08 -0.04 3.65 3.82 2czyA14 LYS 107 H 0.02 0.22 0.09 -0.55 8.42 8.20 2czyA14 LYS 107 HA 0.02 0.11 0.23 -0.75 4.32 3.92 2czyA14 LYS 107 HB2 0.02 0.11 -0.53 -0.04 1.87 1.43 2czyA14 LYS 107 HB3 0.01 -0.04 0.02 -0.04 1.79 1.74 2czyA14 LYS 107 HG2 0.02 0.14 0.17 -0.04 1.46 1.75 2czyA14 LYS 107 HG3 0.02 -0.02 -0.00 -0.04 1.46 1.41 2czyA14 LYS 107 HD2 0.01 -0.04 0.04 -0.04 1.69 1.65 2czyA14 LYS 107 HD3 0.00 -0.02 0.05 -0.04 1.68 1.68 2czyA14 LYS 107 HE2 -0.00 0.05 0.02 -0.04 2.99 3.01 2czyA14 LYS 107 HE3 0.00 -0.03 0.01 -0.04 2.99 2.93