============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. HIS 1 0.900 13.485 -6.708 -28.323 -99.200 -91.000 PHE 33 1.000 16.956 0.347 -7.271 -99.200 -91.000 PHE 45 1.000 14.090 2.001 -14.079 -99.200 -91.000 PHE 55 1.000 14.139 12.074 -0.256 -99.200 -91.000 TYR 56 0.840 7.619 14.547 -6.009 -99.200 -91.000 HIS 58 0.900 6.408 12.951 4.426 -99.200 -91.000 HIS 59 0.900 13.600 15.618 1.441 -99.200 -91.000 PHE 73 1.000 12.149 27.272 0.835 -99.200 -91.000 HIS 74 0.900 14.470 30.202 -5.299 -99.200 -91.000 HIS 76 0.900 12.567 21.527 -0.229 -99.200 -91.000 PHE 82 1.000 14.921 20.431 -13.117 -99.200 -91.000 TRP 91 1.040 4.603 6.884 -13.019 -99.200 -91.000 TRP6 91 1.020 4.468 4.899 -11.686 -99.200 -91.000 PHE 112 1.000 15.071 6.398 -6.057 -99.200 -91.000 TYR 124 0.840 19.842 6.429 -23.742 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cylA12 HIS 1 HA 0.02 -0.07 0.31 -0.75 4.63 4.14 1cylA12 HIS 1 HB2 0.02 0.01 0.10 -0.04 3.26 3.35 1cylA12 HIS 1 HB3 0.01 -0.06 0.22 -0.04 3.20 3.33 1cylA12 HIS 1 HD2 0.02 0.11 0.09 -0.04 6.97 7.14 1cylA12 HIS 1 HE1 0.01 0.00 0.04 -0.04 7.75 7.76 1cylA12 LYS 2 H 0.10 0.45 0.26 -0.55 8.42 8.68 1cylA12 LYS 2 HA 0.06 0.02 0.52 -0.75 4.32 4.17 1cylA12 LYS 2 HB2 0.06 0.04 -0.33 -0.04 1.87 1.60 1cylA12 LYS 2 HB3 0.05 -0.03 -0.11 -0.04 1.79 1.66 1cylA12 LYS 2 HG2 0.04 -0.15 0.21 -0.04 1.46 1.52 1cylA12 LYS 2 HG3 0.04 -0.00 0.07 -0.04 1.46 1.53 1cylA12 LYS 2 HD2 0.03 -0.06 -0.01 -0.04 1.69 1.62 1cylA12 LYS 2 HD3 0.04 0.14 -0.05 -0.04 1.68 1.76 1cylA12 LYS 2 HE2 0.03 -0.06 0.06 -0.04 2.99 2.97 1cylA12 LYS 2 HE3 0.04 -0.00 0.11 -0.04 2.99 3.09 1cylA12 CYS 3 H 0.06 0.13 0.13 -0.55 8.50 8.27 1cylA12 CYS 3 HA 0.10 0.20 0.91 -0.75 4.58 5.04 1cylA12 CYS 3 HB2 0.08 -0.01 0.07 -0.04 2.97 3.06 1cylA12 CYS 3 HB3 0.15 -0.03 -0.05 -0.04 2.97 3.01 1cylA12 ASP 4 H 0.06 0.16 0.19 -0.55 8.40 8.26 1cylA12 ASP 4 HA 0.03 0.27 0.93 -0.75 4.63 5.10 1cylA12 ASP 4 HB2 0.02 0.16 -0.09 -0.04 2.71 2.76 1cylA12 ASP 4 HB3 -0.00 -0.18 0.01 -0.04 2.70 2.49 1cylA12 ILE 5 H 0.00 0.23 0.16 -0.55 8.25 8.09 1cylA12 ILE 5 HA -0.03 0.12 0.47 -0.75 4.18 4.00 1cylA12 ILE 5 HB -0.01 -0.00 0.12 -0.04 1.89 1.96 1cylA12 ILE 5 HG12 0.01 -0.00 0.05 -0.04 1.49 1.50 1cylA12 ILE 5 HG13 0.00 0.05 0.03 -0.04 1.21 1.25 1cylA12 ILE 5 HG23 -0.02 0.01 -0.08 -0.04 0.93 0.81 1cylA12 ILE 5 HD13 0.00 0.01 -0.01 -0.04 0.88 0.85 1cylA12 THR 6 H -0.02 0.09 -0.14 -0.55 8.28 7.66 1cylA12 THR 6 HA -0.04 0.09 0.36 -0.75 4.39 4.05 1cylA12 THR 6 HB -0.03 -0.02 0.04 -0.04 4.32 4.26 1cylA12 THR 6 HG23 -0.03 0.01 -0.02 -0.04 1.22 1.13 1cylA12 LEU 7 H -0.08 0.12 -0.27 -0.55 8.37 7.59 1cylA12 LEU 7 HA -0.17 0.06 0.43 -0.75 4.35 3.92 1cylA12 LEU 7 HB2 -0.28 0.05 -0.04 -0.04 1.64 1.33 1cylA12 LEU 7 HB3 -0.12 0.05 0.06 -0.04 1.64 1.59 1cylA12 LEU 7 HG -0.17 0.04 0.17 -0.04 1.64 1.63 1cylA12 LEU 7 HD13 0.16 0.04 0.07 -0.04 0.93 1.16 1cylA12 LEU 7 HD23 -0.01 -0.01 0.06 -0.04 0.89 0.88 1cylA12 GLN 8 H -0.24 0.30 -0.12 -0.55 8.47 7.87 1cylA12 GLN 8 HA -0.50 0.03 0.33 -0.75 4.36 3.46 1cylA12 GLN 8 HB2 -0.11 0.04 0.16 -0.04 2.15 2.21 1cylA12 GLN 8 HB3 -0.09 -0.01 0.02 -0.04 2.02 1.90 1cylA12 GLN 8 HG2 -0.05 0.01 0.04 -0.04 2.40 2.36 1cylA12 GLN 8 HG3 -0.33 -0.00 0.07 -0.04 2.39 2.08 1cylA12 GLN 8 HE21 0.07 0.00 -0.01 -0.04 6.97 6.99 1cylA12 GLN 8 HE22 0.06 -0.01 -0.04 -0.04 7.69 7.66 1cylA12 GLU 9 H -0.12 0.37 -0.77 -0.55 8.60 7.53 1cylA12 GLU 9 HA -0.05 0.00 0.49 -0.75 4.29 3.98 1cylA12 GLU 9 HB2 -0.06 0.26 0.25 -0.04 2.09 2.50 1cylA12 GLU 9 HB3 -0.03 -0.06 -0.00 -0.04 1.99 1.86 1cylA12 GLU 9 HG2 -0.01 -0.04 0.02 -0.04 2.34 2.27 1cylA12 GLU 9 HG3 -0.03 -0.01 -0.01 -0.04 2.34 2.24 1cylA12 ILE 10 H -0.11 0.49 0.12 -0.55 8.25 8.20 1cylA12 ILE 10 HA -0.05 -0.03 0.37 -0.75 4.18 3.71 1cylA12 ILE 10 HB -0.13 0.03 0.18 -0.04 1.89 1.94 1cylA12 ILE 10 HG12 -0.11 -0.01 -0.03 -0.04 1.49 1.30 1cylA12 ILE 10 HG13 -0.07 -0.05 0.08 -0.04 1.21 1.14 1cylA12 ILE 10 HG23 -0.15 -0.00 -0.08 -0.04 0.93 0.66 1cylA12 ILE 10 HD13 -0.16 -0.01 -0.09 -0.04 0.88 0.58 1cylA12 ILE 11 H -0.14 0.46 -0.51 -0.55 8.25 7.51 1cylA12 ILE 11 HA -0.05 0.01 0.42 -0.75 4.18 3.80 1cylA12 ILE 11 HB -0.09 0.15 0.06 -0.04 1.89 1.97 1cylA12 ILE 11 HG12 -0.21 0.02 -0.05 -0.04 1.49 1.21 1cylA12 ILE 11 HG13 -0.37 -0.02 -0.05 -0.04 1.21 0.74 1cylA12 ILE 11 HG23 -0.00 -0.02 -0.04 -0.04 0.93 0.83 1cylA12 ILE 11 HD13 0.02 -0.00 -0.10 -0.04 0.88 0.75 1cylA12 LYS 12 H -0.07 0.41 -0.13 -0.55 8.42 8.08 1cylA12 LYS 12 HA -0.05 0.00 0.43 -0.75 4.32 3.95 1cylA12 LYS 12 HB2 -0.04 0.06 0.22 -0.04 1.87 2.08 1cylA12 LYS 12 HB3 -0.02 0.04 0.11 -0.04 1.79 1.87 1cylA12 LYS 12 HG2 -0.02 -0.03 -0.01 -0.04 1.46 1.36 1cylA12 LYS 12 HG3 -0.04 -0.04 0.11 -0.04 1.46 1.46 1cylA12 LYS 12 HD2 -0.02 -0.00 0.03 -0.04 1.69 1.66 1cylA12 LYS 12 HD3 -0.02 0.01 0.03 -0.04 1.68 1.67 1cylA12 LYS 12 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.94 1cylA12 LYS 12 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 1cylA12 THR 13 H -0.04 0.46 -0.22 -0.55 8.28 7.93 1cylA12 THR 13 HA -0.13 0.02 0.48 -0.75 4.39 4.01 1cylA12 THR 13 HB -0.00 0.10 0.14 -0.04 4.32 4.51 1cylA12 THR 13 HG23 0.06 -0.01 -0.10 -0.04 1.22 1.13 1cylA12 LEU 14 H -0.04 0.62 -0.00 -0.55 8.37 8.40 1cylA12 LEU 14 HA -0.02 -0.01 0.35 -0.75 4.35 3.91 1cylA12 LEU 14 HB2 -0.03 0.11 0.15 -0.04 1.64 1.83 1cylA12 LEU 14 HB3 -0.02 -0.03 0.01 -0.04 1.64 1.56 1cylA12 LEU 14 HG 0.00 -0.03 0.01 -0.04 1.64 1.58 1cylA12 LEU 14 HD13 -0.00 0.06 -0.01 -0.04 0.93 0.94 1cylA12 LEU 14 HD23 -0.01 -0.02 -0.12 -0.04 0.89 0.70 1cylA12 ASN 15 H -0.06 0.41 -0.59 -0.55 8.53 7.75 1cylA12 ASN 15 HA -0.04 0.01 0.44 -0.75 4.76 4.41 1cylA12 ASN 15 HB2 -0.04 0.08 0.10 -0.04 2.88 2.97 1cylA12 ASN 15 HB3 -0.06 0.12 0.18 -0.04 2.79 2.98 1cylA12 ASN 15 HD21 -0.02 0.01 -0.01 -0.04 7.03 6.97 1cylA12 ASN 15 HD22 -0.02 -0.03 -0.02 -0.04 7.74 7.62 1cylA12 SER 16 H -0.14 0.51 0.01 -0.55 8.46 8.29 1cylA12 SER 16 HA -0.13 -0.01 0.41 -0.75 4.49 4.01 1cylA12 SER 16 HB2 -0.34 -0.06 0.07 -0.04 3.95 3.58 1cylA12 SER 16 HB3 -0.30 0.06 0.19 -0.04 3.93 3.84 1cylA12 LEU 17 H -0.15 0.47 -0.14 -0.55 8.37 8.01 1cylA12 LEU 17 HA -0.07 0.16 0.47 -0.75 4.35 4.16 1cylA12 LEU 17 HB2 -0.03 0.03 -0.03 -0.04 1.64 1.56 1cylA12 LEU 17 HB3 -0.01 -0.05 0.06 -0.04 1.64 1.59 1cylA12 LEU 17 HG -0.11 0.39 0.06 -0.04 1.64 1.95 1cylA12 LEU 17 HD13 0.03 -0.03 -0.10 -0.04 0.93 0.80 1cylA12 LEU 17 HD23 -0.17 -0.05 -0.08 -0.04 0.89 0.55 1cylA12 THR 18 H -0.05 0.34 -0.48 -0.55 8.28 7.54 1cylA12 THR 18 HA -0.02 -0.04 0.33 -0.75 4.39 3.91 1cylA12 THR 18 HB -0.02 -0.08 -0.04 -0.04 4.32 4.13 1cylA12 THR 18 HG23 -0.02 -0.04 0.01 -0.04 1.22 1.12 1cylA12 GLU 19 H -0.05 0.52 -0.14 -0.55 8.60 8.39 1cylA12 GLU 19 HA -0.02 -0.03 0.37 -0.75 4.29 3.85 1cylA12 GLU 19 HB2 -0.04 0.01 0.13 -0.04 2.09 2.15 1cylA12 GLU 19 HB3 -0.05 0.11 0.07 -0.04 1.99 2.08 1cylA12 GLU 19 HG2 -0.02 -0.04 -0.04 -0.04 2.34 2.19 1cylA12 GLU 19 HG3 -0.02 -0.03 0.11 -0.04 2.34 2.36 1cylA12 GLN 20 H -0.04 0.31 -0.75 -0.55 8.47 7.45 1cylA12 GLN 20 HA -0.00 0.02 0.72 -0.75 4.36 4.34 1cylA12 GLN 20 HB2 -0.03 0.03 0.10 -0.04 2.15 2.21 1cylA12 GLN 20 HB3 -0.00 -0.13 0.04 -0.04 2.02 1.88 1cylA12 GLN 20 HG2 -0.01 0.24 -0.30 -0.04 2.40 2.29 1cylA12 GLN 20 HG3 -0.03 -0.00 -0.36 -0.04 2.39 1.95 1cylA12 GLN 20 HE21 -0.03 0.03 -0.05 -0.04 6.97 6.88 1cylA12 GLN 20 HE22 -0.02 -0.05 -0.03 -0.04 7.69 7.56 1cylA12 LYS 21 H 0.01 0.10 -0.03 -0.55 8.42 7.94 1cylA12 LYS 21 HA 0.02 0.13 0.74 -0.75 4.32 4.45 1cylA12 LYS 21 HB2 0.00 0.44 -0.16 -0.04 1.87 2.12 1cylA12 LYS 21 HB3 0.01 -0.09 0.14 -0.04 1.79 1.82 1cylA12 LYS 21 HG2 0.01 -0.11 0.03 -0.04 1.46 1.35 1cylA12 LYS 21 HG3 0.03 -0.02 -0.04 -0.04 1.46 1.39 1cylA12 LYS 21 HD2 0.01 0.22 -0.08 -0.04 1.69 1.79 1cylA12 LYS 21 HD3 0.02 -0.08 -0.09 -0.04 1.68 1.48 1cylA12 LYS 21 HE2 0.03 -0.08 -0.10 -0.04 2.99 2.80 1cylA12 LYS 21 HE3 0.04 0.02 -0.06 -0.04 2.99 2.95 1cylA12 THR 22 H 0.04 0.13 -0.09 -0.55 8.28 7.82 1cylA12 THR 22 HA 0.05 0.16 0.75 -0.75 4.39 4.59 1cylA12 THR 22 HB 0.06 -0.05 0.23 -0.04 4.32 4.51 1cylA12 THR 22 HG23 0.06 -0.04 0.01 -0.04 1.22 1.21 1cylA12 LEU 23 H 0.09 0.10 0.09 -0.55 8.37 8.11 1cylA12 LEU 23 HA 0.15 0.10 0.30 -0.75 4.35 4.14 1cylA12 LEU 23 HB2 0.13 -0.07 -0.07 -0.04 1.64 1.59 1cylA12 LEU 23 HB3 0.16 0.06 -0.17 -0.04 1.64 1.66 1cylA12 LEU 23 HG 0.34 0.08 0.14 -0.04 1.64 2.17 1cylA12 LEU 23 HD13 0.28 0.00 0.06 -0.04 0.93 1.23 1cylA12 LEU 23 HD23 0.23 0.01 0.05 -0.04 0.89 1.14 1cylA12 CYS 24 H 0.11 -0.16 -0.67 -0.55 8.50 7.23 1cylA12 CYS 24 HA 0.10 -0.07 0.30 -0.75 4.58 4.16 1cylA12 CYS 24 HB2 0.14 0.08 -0.41 -0.04 2.97 2.74 1cylA12 CYS 24 HB3 0.23 0.02 0.38 -0.04 2.97 3.56 1cylA12 THR 25 H 0.10 0.10 0.07 -0.55 8.28 8.01 1cylA12 THR 25 HA 0.12 0.05 0.41 -0.75 4.39 4.21 1cylA12 THR 25 HB 0.04 -0.09 0.08 -0.04 4.32 4.31 1cylA12 THR 25 HG23 0.01 -0.05 -0.00 -0.04 1.22 1.14 1cylA12 GLU 26 H 0.02 -0.03 0.20 -0.55 8.60 8.24 1cylA12 GLU 26 HA 0.03 -0.16 0.42 -0.75 4.29 3.82 1cylA12 GLU 26 HB2 0.04 -0.06 -0.32 -0.04 2.09 1.71 1cylA12 GLU 26 HB3 0.06 0.25 0.27 -0.04 1.99 2.52 1cylA12 GLU 26 HG2 0.03 0.04 0.04 -0.04 2.34 2.41 1cylA12 GLU 26 HG3 0.03 -0.08 0.18 -0.04 2.34 2.43 1cylA12 LEU 27 H 0.15 0.12 -0.68 -0.55 8.37 7.41 1cylA12 LEU 27 HA 0.13 0.09 0.30 -0.75 4.35 4.12 1cylA12 LEU 27 HB2 0.52 -0.13 0.03 -0.04 1.64 2.02 1cylA12 LEU 27 HB3 0.41 0.01 0.06 -0.04 1.64 2.07 1cylA12 LEU 27 HG 0.45 0.43 0.19 -0.04 1.64 2.67 1cylA12 LEU 27 HD13 0.16 -0.01 0.05 -0.04 0.93 1.10 1cylA12 LEU 27 HD23 0.13 -0.05 -0.00 -0.04 0.89 0.93 1cylA12 THR 28 H 0.13 0.16 0.17 -0.55 8.28 8.19 1cylA12 THR 28 HA 0.06 0.41 1.20 -0.75 4.39 5.31 1cylA12 THR 28 HB 0.05 -0.00 0.07 -0.04 4.32 4.39 1cylA12 THR 28 HG23 0.04 0.01 -0.02 -0.04 1.22 1.20 1cylA12 VAL 29 H 0.04 0.28 -0.07 -0.55 8.24 7.94 1cylA12 VAL 29 HA 0.11 0.24 0.82 -0.75 4.13 4.54 1cylA12 VAL 29 HB -0.05 0.10 -0.21 -0.04 2.12 1.92 1cylA12 VAL 29 HG13 0.05 0.03 -0.06 -0.04 0.97 0.95 1cylA12 VAL 29 HG23 -0.20 -0.03 -0.33 -0.04 0.95 0.35 1cylA12 THR 30 H 0.03 0.12 0.05 -0.55 8.28 7.93 1cylA12 THR 30 HA 0.03 0.12 0.36 -0.75 4.39 4.15 1cylA12 THR 30 HB 0.02 -0.07 0.05 -0.04 4.32 4.28 1cylA12 THR 30 HG23 0.03 0.02 -0.23 -0.04 1.22 1.00 1cylA12 ASP 31 H 0.04 0.45 0.03 -0.55 8.40 8.38 1cylA12 ASP 31 HA 0.11 -0.01 0.31 -0.75 4.63 4.27 1cylA12 ASP 31 HB2 0.05 -0.06 -0.89 -0.04 2.71 1.77 1cylA12 ASP 31 HB3 0.05 -0.08 -0.33 -0.04 2.70 2.29 1cylA12 ILE 32 H 0.16 0.08 -0.07 -0.55 8.25 7.87 1cylA12 ILE 32 HA 0.01 0.23 0.64 -0.75 4.18 4.31 1cylA12 ILE 32 HB -0.18 -0.08 0.12 -0.04 1.89 1.70 1cylA12 ILE 32 HG12 0.09 0.16 -0.14 -0.04 1.49 1.56 1cylA12 ILE 32 HG13 0.06 -0.02 -0.09 -0.04 1.21 1.12 1cylA12 ILE 32 HG23 0.00 0.10 -0.47 -0.04 0.93 0.53 1cylA12 ILE 32 HD13 -0.88 -0.00 0.02 -0.04 0.88 -0.03 1cylA12 PHE 33 H -0.42 0.26 0.10 -0.55 8.34 7.72 1cylA12 PHE 33 HA -0.08 0.09 0.29 -0.75 4.62 4.17 1cylA12 PHE 33 HB2 -0.04 0.06 -0.43 -0.04 3.15 2.70 1cylA12 PHE 33 HB3 -0.06 -0.10 0.21 -0.04 3.06 3.07 1cylA12 PHE 33 HD2 -0.10 -0.04 -0.06 -0.04 7.28 7.04 1cylA12 PHE 33 HE2 -0.34 0.05 -0.05 -0.04 7.38 7.00 1cylA12 PHE 33 HZ -0.37 0.07 -0.15 -0.04 7.32 6.83 1cylA12 ALA 34 H 0.01 0.04 -0.84 -0.55 8.40 7.06 1cylA12 ALA 34 HA 0.02 0.06 0.20 -0.75 4.34 3.87 1cylA12 ALA 34 HB3 0.01 -0.00 -0.09 -0.04 1.41 1.30 1cylA12 ALA 35 H 0.09 0.37 -0.65 -0.55 8.40 7.66 1cylA12 ALA 35 HA 0.04 -0.03 0.30 -0.75 4.34 3.90 1cylA12 ALA 35 HB3 0.02 -0.01 0.01 -0.04 1.41 1.39 1cylA12 SER 36 H 0.06 0.04 0.09 -0.55 8.46 8.10 1cylA12 SER 36 HA -0.05 -0.07 0.35 -0.75 4.49 3.98 1cylA12 SER 36 HB2 -0.02 0.16 -0.20 -0.04 3.95 3.85 1cylA12 SER 36 HB3 -0.05 0.01 0.19 -0.04 3.93 4.04 1cylA12 LYS 37 H 0.05 0.32 -0.97 -0.55 8.42 7.26 1cylA12 LYS 37 HA 0.01 0.14 0.46 -0.75 4.32 4.17 1cylA12 LYS 37 HB2 0.02 0.47 0.06 -0.04 1.87 2.37 1cylA12 LYS 37 HB3 0.02 -0.25 -0.11 -0.04 1.79 1.41 1cylA12 LYS 37 HG2 0.01 -0.12 -0.02 -0.04 1.46 1.29 1cylA12 LYS 37 HG3 0.01 0.04 0.12 -0.04 1.46 1.58 1cylA12 LYS 37 HD2 0.01 0.02 0.07 -0.04 1.69 1.75 1cylA12 LYS 37 HD3 0.01 -0.06 0.03 -0.04 1.68 1.61 1cylA12 LYS 37 HE2 0.01 0.04 0.05 -0.04 2.99 3.04 1cylA12 LYS 37 HE3 0.01 0.07 0.07 -0.04 2.99 3.10 1cylA12 ASN 38 H 0.04 -0.01 -0.53 -0.55 8.53 7.48 1cylA12 ASN 38 HA 0.03 -0.06 0.20 -0.75 4.76 4.17 1cylA12 ASN 38 HB2 -0.01 0.01 -0.18 -0.04 2.88 2.65 1cylA12 ASN 38 HB3 -0.00 0.19 -0.06 -0.04 2.79 2.88 1cylA12 ASN 38 HD21 -0.00 0.03 0.04 -0.04 7.03 7.06 1cylA12 ASN 38 HD22 -0.00 -0.04 0.04 -0.04 7.74 7.69 1cylA12 THR 39 H 0.02 -0.10 -0.62 -0.55 8.28 7.03 1cylA12 THR 39 HA -0.00 0.13 0.20 -0.75 4.39 3.96 1cylA12 THR 39 HB -0.01 0.04 -0.06 -0.04 4.32 4.25 1cylA12 THR 39 HG23 -0.05 0.01 -0.31 -0.04 1.22 0.82 1cylA12 THR 40 H -0.01 0.09 0.09 -0.55 8.28 7.90 1cylA12 THR 40 HA -0.00 0.11 0.40 -0.75 4.39 4.14 1cylA12 THR 40 HB 0.01 -0.15 0.02 -0.04 4.32 4.16 1cylA12 THR 40 HG23 0.01 0.05 0.09 -0.04 1.22 1.33 1cylA12 GLU 41 H -0.01 0.22 0.21 -0.55 8.60 8.47 1cylA12 GLU 41 HA -0.28 0.05 0.35 -0.75 4.29 3.65 1cylA12 GLU 41 HB2 0.11 0.03 0.09 -0.04 2.09 2.28 1cylA12 GLU 41 HB3 -0.06 -0.00 0.02 -0.04 1.99 1.90 1cylA12 GLU 41 HG2 0.01 0.01 0.04 -0.04 2.34 2.36 1cylA12 GLU 41 HG3 -0.02 0.10 0.14 -0.04 2.34 2.52 1cylA12 LYS 42 H 0.07 0.13 -0.15 -0.55 8.42 7.91 1cylA12 LYS 42 HA 0.40 0.16 0.32 -0.75 4.32 4.44 1cylA12 LYS 42 HB2 0.08 -0.11 0.06 -0.04 1.87 1.86 1cylA12 LYS 42 HB3 0.12 0.03 0.06 -0.04 1.79 1.96 1cylA12 LYS 42 HG2 0.21 0.14 0.16 -0.04 1.46 1.93 1cylA12 LYS 42 HG3 0.12 -0.10 0.11 -0.04 1.46 1.55 1cylA12 LYS 42 HD2 0.10 0.11 0.23 -0.04 1.69 2.09 1cylA12 LYS 42 HD3 0.09 0.18 0.20 -0.04 1.68 2.11 1cylA12 LYS 42 HE2 0.05 0.04 0.08 -0.04 2.99 3.12 1cylA12 LYS 42 HE3 0.07 -0.06 0.08 -0.04 2.99 3.03 1cylA12 GLU 43 H -0.02 0.15 -0.58 -0.55 8.60 7.61 1cylA12 GLU 43 HA 0.02 0.08 0.46 -0.75 4.29 4.09 1cylA12 GLU 43 HB2 -0.05 0.19 0.09 -0.04 2.09 2.28 1cylA12 GLU 43 HB3 -0.04 -0.03 -0.05 -0.04 1.99 1.83 1cylA12 GLU 43 HG2 0.02 -0.03 -0.03 -0.04 2.34 2.26 1cylA12 GLU 43 HG3 0.00 -0.02 0.03 -0.04 2.34 2.31 1cylA12 THR 44 H -0.22 0.59 -0.10 -0.55 8.28 8.00 1cylA12 THR 44 HA -0.37 -0.09 0.38 -0.75 4.39 3.56 1cylA12 THR 44 HB -0.32 0.05 -0.01 -0.04 4.32 4.00 1cylA12 THR 44 HG23 -0.80 0.07 -0.07 -0.04 1.22 0.38 1cylA12 PHE 45 H -0.30 0.48 -0.59 -0.55 8.34 7.37 1cylA12 PHE 45 HA -0.15 -0.01 0.39 -0.75 4.62 4.10 1cylA12 PHE 45 HB2 -0.05 0.20 0.05 -0.04 3.15 3.30 1cylA12 PHE 45 HB3 -0.11 0.05 -0.04 -0.04 3.06 2.91 1cylA12 PHE 45 HD2 -0.05 -0.02 -0.23 -0.04 7.28 6.94 1cylA12 PHE 45 HE2 -0.00 -0.01 -0.11 -0.04 7.38 7.23 1cylA12 PHE 45 HZ 0.01 -0.06 -0.19 -0.04 7.32 7.04 1cylA12 CYS 46 H 0.03 0.37 -0.30 -0.55 8.50 8.05 1cylA12 CYS 46 HA 0.00 0.09 0.43 -0.75 4.58 4.34 1cylA12 CYS 46 HB2 0.20 -0.02 0.02 -0.04 2.97 3.13 1cylA12 CYS 46 HB3 0.07 0.12 0.23 -0.04 2.97 3.34 1cylA12 ARG 47 H -0.05 0.43 -0.01 -0.55 8.46 8.28 1cylA12 ARG 47 HA 0.02 0.12 0.42 -0.75 4.34 4.16 1cylA12 ARG 47 HB2 -0.03 0.05 0.09 -0.04 1.90 1.96 1cylA12 ARG 47 HB3 -0.12 -0.11 0.05 -0.04 1.80 1.58 1cylA12 ARG 47 HG2 -0.03 -0.06 -0.05 -0.04 1.67 1.49 1cylA12 ARG 47 HG3 -0.01 -0.05 -0.08 -0.04 1.67 1.49 1cylA12 ARG 47 HD2 0.02 -0.12 -0.04 -0.04 3.22 3.04 1cylA12 ARG 47 HD3 0.00 0.19 0.06 -0.04 3.22 3.44 1cylA12 ALA 48 H -0.13 0.45 -0.26 -0.55 8.40 7.92 1cylA12 ALA 48 HA 0.19 -0.01 0.43 -0.75 4.34 4.20 1cylA12 ALA 48 HB3 -0.07 -0.00 0.08 -0.04 1.41 1.38 1cylA12 ALA 49 H -0.11 0.37 -0.53 -0.55 8.40 7.59 1cylA12 ALA 49 HA -0.11 0.01 0.49 -0.75 4.34 3.97 1cylA12 ALA 49 HB3 -0.86 0.05 0.11 -0.04 1.41 0.68 1cylA12 THR 50 H -0.07 0.43 -0.13 -0.55 8.28 7.97 1cylA12 THR 50 HA 0.11 0.03 0.43 -0.75 4.39 4.20 1cylA12 THR 50 HB 0.07 0.06 0.03 -0.04 4.32 4.44 1cylA12 THR 50 HG23 0.12 0.01 0.08 -0.04 1.22 1.38 1cylA12 VAL 51 H -0.01 0.32 -0.54 -0.55 8.24 7.46 1cylA12 VAL 51 HA -0.03 0.04 0.47 -0.75 4.13 3.86 1cylA12 VAL 51 HB -0.00 0.07 0.16 -0.04 2.12 2.32 1cylA12 VAL 51 HG13 -0.26 -0.03 -0.17 -0.04 0.97 0.47 1cylA12 VAL 51 HG23 0.01 0.07 -0.07 -0.04 0.95 0.92 1cylA12 LEU 52 H -0.21 0.67 -0.02 -0.55 8.37 8.26 1cylA12 LEU 52 HA -0.32 -0.04 0.40 -0.75 4.35 3.63 1cylA12 LEU 52 HB2 -0.03 -0.03 0.05 -0.04 1.64 1.59 1cylA12 LEU 52 HB3 -0.57 -0.02 0.10 -0.04 1.64 1.11 1cylA12 LEU 52 HG -0.03 0.17 0.29 -0.04 1.64 2.03 1cylA12 LEU 52 HD13 0.13 0.00 -0.19 -0.04 0.93 0.83 1cylA12 LEU 52 HD23 0.22 -0.03 -0.06 -0.04 0.89 0.98 1cylA12 ARG 53 H -0.03 0.43 -0.56 -0.55 8.46 7.75 1cylA12 ARG 53 HA -0.10 -0.01 0.42 -0.75 4.34 3.90 1cylA12 ARG 53 HB2 0.11 0.10 0.13 -0.04 1.90 2.20 1cylA12 ARG 53 HB3 0.01 0.19 0.19 -0.04 1.80 2.15 1cylA12 ARG 53 HG2 -0.22 -0.08 -0.11 -0.04 1.67 1.22 1cylA12 ARG 53 HG3 0.17 -0.04 0.02 -0.04 1.67 1.79 1cylA12 ARG 53 HD2 0.18 0.02 0.01 -0.04 3.22 3.38 1cylA12 ARG 53 HD3 0.04 0.02 -0.04 -0.04 3.22 3.21 1cylA12 GLN 54 H -0.06 0.56 -0.12 -0.55 8.47 8.30 1cylA12 GLN 54 HA -0.09 -0.01 0.46 -0.75 4.36 3.96 1cylA12 GLN 54 HB2 0.01 0.08 0.16 -0.04 2.15 2.36 1cylA12 GLN 54 HB3 0.04 -0.07 0.08 -0.04 2.02 2.03 1cylA12 GLN 54 HG2 0.00 -0.07 0.06 -0.04 2.40 2.35 1cylA12 GLN 54 HG3 0.00 0.41 0.19 -0.04 2.39 2.95 1cylA12 GLN 54 HE21 0.04 0.06 0.00 -0.04 6.97 7.02 1cylA12 GLN 54 HE22 0.03 -0.02 0.01 -0.04 7.69 7.67 1cylA12 PHE 55 H 0.03 0.43 -0.43 -0.55 8.34 7.82 1cylA12 PHE 55 HA 0.04 0.03 0.43 -0.75 4.62 4.35 1cylA12 PHE 55 HB2 -0.17 0.03 0.06 -0.04 3.15 3.03 1cylA12 PHE 55 HB3 -0.13 0.08 0.12 -0.04 3.06 3.09 1cylA12 PHE 55 HD2 -0.12 0.01 -0.15 -0.04 7.28 6.98 1cylA12 PHE 55 HE2 -0.20 0.01 -0.14 -0.04 7.38 7.01 1cylA12 PHE 55 HZ 0.04 0.08 -0.02 -0.04 7.32 7.37 1cylA12 TYR 56 H 0.07 0.63 0.01 -0.55 8.29 8.45 1cylA12 TYR 56 HA 0.02 0.06 0.48 -0.75 4.56 4.37 1cylA12 TYR 56 HB2 0.03 -0.05 0.14 -0.04 3.06 3.13 1cylA12 TYR 56 HB3 0.07 0.01 0.08 -0.04 2.98 3.09 1cylA12 TYR 56 HD2 0.03 0.02 -0.41 -0.04 7.15 6.75 1cylA12 TYR 56 HE2 0.03 -0.05 0.00 -0.04 6.85 6.80 1cylA12 SER 57 H -0.82 0.53 -0.11 -0.55 8.46 7.52 1cylA12 SER 57 HA 0.09 0.04 0.47 -0.75 4.49 4.34 1cylA12 SER 57 HB2 -0.56 0.12 0.14 -0.04 3.95 3.61 1cylA12 SER 57 HB3 -0.18 0.00 0.05 -0.04 3.93 3.76 1cylA12 HIS 58 H -0.02 0.42 -0.19 -0.55 8.41 8.08 1cylA12 HIS 58 HA -0.04 -0.01 0.43 -0.75 4.63 4.26 1cylA12 HIS 58 HB2 -0.07 0.19 0.23 -0.04 3.26 3.56 1cylA12 HIS 58 HB3 -0.09 0.03 0.02 -0.04 3.20 3.12 1cylA12 HIS 58 HD2 -0.08 -0.06 0.05 -0.04 6.97 6.83 1cylA12 HIS 58 HE1 -0.02 -0.02 0.02 -0.04 7.75 7.69 1cylA12 HIS 59 H 0.11 0.36 -0.46 -0.55 8.41 7.88 1cylA12 HIS 59 HA -0.07 -0.01 0.30 -0.75 4.63 4.09 1cylA12 HIS 59 HB2 -0.11 0.24 0.25 -0.04 3.26 3.60 1cylA12 HIS 59 HB3 0.22 -0.03 -0.08 -0.04 3.20 3.27 1cylA12 HIS 59 HD2 -1.22 -0.01 0.02 -0.04 6.97 5.71 1cylA12 HIS 59 HE1 0.07 0.19 0.08 -0.04 7.75 8.05 1cylA12 GLU 60 H 0.20 0.33 -0.43 -0.55 8.60 8.15 1cylA12 GLU 60 HA 0.62 -0.05 0.28 -0.75 4.29 4.38 1cylA12 GLU 60 HB2 0.10 0.17 0.08 -0.04 2.09 2.40 1cylA12 GLU 60 HB3 0.15 -0.11 0.02 -0.04 1.99 2.01 1cylA12 GLU 60 HG2 0.12 -0.06 0.07 -0.04 2.34 2.43 1cylA12 GLU 60 HG3 0.16 0.18 0.17 -0.04 2.34 2.81 1cylA12 LYS 61 H 0.07 0.21 -1.00 -0.55 8.42 7.14 1cylA12 LYS 61 HA 0.01 0.08 0.72 -0.75 4.32 4.37 1cylA12 LYS 61 HB2 0.01 0.19 0.16 -0.04 1.87 2.19 1cylA12 LYS 61 HB3 -0.01 -0.20 0.21 -0.04 1.79 1.74 1cylA12 LYS 61 HG2 0.01 -0.01 -0.24 -0.04 1.46 1.18 1cylA12 LYS 61 HG3 -0.06 0.01 0.00 -0.04 1.46 1.38 1cylA12 LYS 61 HD2 -0.01 -0.05 0.03 -0.04 1.69 1.62 1cylA12 LYS 61 HD3 -0.00 0.02 -0.05 -0.04 1.68 1.61 1cylA12 LYS 61 HE2 -0.03 0.01 0.00 -0.04 2.99 2.93 1cylA12 LYS 61 HE3 -0.04 -0.00 0.03 -0.04 2.99 2.94 1cylA12 ASP 62 H -0.02 0.08 0.15 -0.55 8.40 8.06 1cylA12 ASP 62 HA -0.08 -0.06 0.37 -0.75 4.63 4.10 1cylA12 ASP 62 HB2 -0.21 0.08 -0.24 -0.04 2.71 2.30 1cylA12 ASP 62 HB3 -0.32 0.27 0.15 -0.04 2.70 2.76 1cylA12 THR 63 H -0.06 0.05 -0.25 -0.55 8.28 7.47 1cylA12 THR 63 HA -0.10 0.11 0.22 -0.75 4.39 3.86 1cylA12 THR 63 HB -0.06 0.01 -0.10 -0.04 4.32 4.13 1cylA12 THR 63 HG23 -0.10 0.00 0.02 -0.04 1.22 1.10 1cylA12 ARG 64 H -0.07 -0.06 -0.81 -0.55 8.46 6.97 1cylA12 ARG 64 HA -0.04 -0.01 0.31 -0.75 4.34 3.85 1cylA12 ARG 64 HB2 -0.04 -0.05 0.05 -0.04 1.90 1.81 1cylA12 ARG 64 HB3 -0.06 0.04 0.04 -0.04 1.80 1.78 1cylA12 ARG 64 HG2 -0.02 0.03 -0.16 -0.04 1.67 1.48 1cylA12 ARG 64 HG3 -0.02 -0.02 0.04 -0.04 1.67 1.62 1cylA12 ARG 64 HD2 -0.02 -0.01 0.00 -0.04 3.22 3.15 1cylA12 ARG 64 HD3 -0.03 -0.01 0.00 -0.04 3.22 3.15 1cylA12 CYS 65 H -0.08 0.45 -0.22 -0.55 8.50 8.10 1cylA12 CYS 65 HA -0.01 0.09 0.84 -0.75 4.58 4.75 1cylA12 CYS 65 HB2 -0.01 -0.05 -0.07 -0.04 2.97 2.80 1cylA12 CYS 65 HB3 -0.02 0.09 0.13 -0.04 2.97 3.13 1cylA12 LEU 66 H -0.05 0.43 -0.25 -0.55 8.37 7.95 1cylA12 LEU 66 HA -0.13 0.21 0.52 -0.75 4.35 4.20 1cylA12 LEU 66 HB2 -0.09 0.00 0.11 -0.04 1.64 1.63 1cylA12 LEU 66 HB3 -0.01 -0.05 -0.09 -0.04 1.64 1.46 1cylA12 LEU 66 HG -0.18 0.12 -0.45 -0.04 1.64 1.09 1cylA12 LEU 66 HD13 -0.08 -0.00 -0.04 -0.04 0.93 0.77 1cylA12 LEU 66 HD23 -0.77 0.01 -0.04 -0.04 0.89 0.05 1cylA12 GLY 67 H 0.00 0.12 -0.14 -0.55 8.43 7.87 1cylA12 GLY 67 HA2 0.07 0.01 0.23 -0.51 4.01 3.80 1cylA12 GLY 67 HA3 0.14 0.09 0.28 -0.51 4.01 4.01 1cylA12 ALA 68 H 0.02 0.21 0.06 -0.55 8.40 8.15 1cylA12 ALA 68 HA -0.01 0.08 0.33 -0.75 4.34 3.98 1cylA12 ALA 68 HB3 0.01 0.02 0.09 -0.04 1.41 1.49 1cylA12 THR 69 H 0.05 -0.06 -0.78 -0.55 8.28 6.94 1cylA12 THR 69 HA 0.03 0.15 0.66 -0.75 4.39 4.47 1cylA12 THR 69 HB 0.06 -0.29 0.11 -0.04 4.32 4.16 1cylA12 THR 69 HG23 0.03 0.05 0.02 -0.04 1.22 1.28 1cylA12 ALA 70 H 0.03 0.26 0.22 -0.55 8.40 8.36 1cylA12 ALA 70 HA 0.08 0.12 0.34 -0.75 4.34 4.12 1cylA12 ALA 70 HB3 0.03 0.03 0.11 -0.04 1.41 1.54 1cylA12 GLN 71 H 0.07 -0.01 -0.56 -0.55 8.47 7.42 1cylA12 GLN 71 HA 0.12 0.12 0.48 -0.75 4.36 4.32 1cylA12 GLN 71 HB2 0.07 0.04 0.07 -0.04 2.15 2.28 1cylA12 GLN 71 HB3 0.07 -0.07 0.07 -0.04 2.02 2.05 1cylA12 GLN 71 HG2 0.06 0.03 -0.02 -0.04 2.40 2.42 1cylA12 GLN 71 HG3 0.08 0.00 -0.29 -0.04 2.39 2.14 1cylA12 GLN 71 HE21 0.10 0.03 0.02 -0.04 6.97 7.08 1cylA12 GLN 71 HE22 0.07 -0.00 -0.04 -0.04 7.69 7.68 1cylA12 GLN 72 H 0.10 0.07 -0.06 -0.55 8.47 8.04 1cylA12 GLN 72 HA 0.10 0.03 0.43 -0.75 4.36 4.16 1cylA12 GLN 72 HB2 0.08 -0.06 0.15 -0.04 2.15 2.28 1cylA12 GLN 72 HB3 0.11 0.04 0.10 -0.04 2.02 2.23 1cylA12 GLN 72 HG2 0.12 0.09 0.06 -0.04 2.40 2.63 1cylA12 GLN 72 HG3 0.08 -0.03 0.11 -0.04 2.39 2.51 1cylA12 GLN 72 HE21 0.09 -0.02 0.01 -0.04 6.97 7.01 1cylA12 GLN 72 HE22 0.07 0.00 -0.06 -0.04 7.69 7.66 1cylA12 PHE 73 H 0.24 0.46 -0.47 -0.55 8.34 8.02 1cylA12 PHE 73 HA 0.10 0.09 0.31 -0.75 4.62 4.37 1cylA12 PHE 73 HB2 0.02 0.05 0.02 -0.04 3.15 3.19 1cylA12 PHE 73 HB3 0.01 0.24 0.13 -0.04 3.06 3.40 1cylA12 PHE 73 HD2 -0.01 0.02 -0.04 -0.04 7.28 7.20 1cylA12 PHE 73 HE2 0.06 0.06 -0.02 -0.04 7.38 7.44 1cylA12 PHE 73 HZ 0.08 0.03 -0.01 -0.04 7.32 7.38 1cylA12 HIS 74 H 0.18 0.41 -0.24 -0.55 8.41 8.21 1cylA12 HIS 74 HA -0.23 0.02 0.42 -0.75 4.63 4.09 1cylA12 HIS 74 HB2 0.03 0.12 0.22 -0.04 3.26 3.59 1cylA12 HIS 74 HB3 -0.01 -0.00 -0.01 -0.04 3.20 3.14 1cylA12 HIS 74 HD2 0.02 -0.01 0.03 -0.04 6.97 6.97 1cylA12 HIS 74 HE1 -0.03 0.00 0.02 -0.04 7.75 7.69 1cylA12 ARG 75 H 0.11 0.31 -0.42 -0.55 8.46 7.91 1cylA12 ARG 75 HA 0.03 0.01 0.47 -0.75 4.34 4.10 1cylA12 ARG 75 HB2 0.09 0.27 0.25 -0.04 1.90 2.47 1cylA12 ARG 75 HB3 0.07 -0.08 0.05 -0.04 1.80 1.80 1cylA12 ARG 75 HG2 0.03 -0.01 0.01 -0.04 1.67 1.66 1cylA12 ARG 75 HG3 0.06 -0.02 0.05 -0.04 1.67 1.71 1cylA12 ARG 75 HD2 0.03 -0.00 0.04 -0.04 3.22 3.24 1cylA12 ARG 75 HD3 0.02 0.03 0.01 -0.04 3.22 3.23 1cylA12 HIS 76 H 0.09 0.40 -0.26 -0.55 8.41 8.10 1cylA12 HIS 76 HA 0.06 0.00 0.47 -0.75 4.63 4.40 1cylA12 HIS 76 HB2 0.12 0.11 0.15 -0.04 3.26 3.60 1cylA12 HIS 76 HB3 -0.16 0.22 0.25 -0.04 3.20 3.47 1cylA12 HIS 76 HD2 0.08 -0.05 -0.06 -0.04 6.97 6.89 1cylA12 HIS 76 HE1 0.18 -0.08 -0.52 -0.04 7.75 7.29 1cylA12 LYS 77 H -0.25 0.42 -0.09 -0.55 8.42 7.95 1cylA12 LYS 77 HA -0.35 0.06 0.44 -0.75 4.32 3.72 1cylA12 LYS 77 HB2 -0.12 0.09 0.12 -0.04 1.87 1.92 1cylA12 LYS 77 HB3 -0.12 -0.04 0.04 -0.04 1.79 1.63 1cylA12 LYS 77 HG2 -0.14 -0.02 0.03 -0.04 1.46 1.29 1cylA12 LYS 77 HG3 -0.29 0.01 0.01 -0.04 1.46 1.14 1cylA12 LYS 77 HD2 -1.71 -0.00 -0.03 -0.04 1.69 -0.09 1cylA12 LYS 77 HD3 -0.68 0.11 0.05 -0.04 1.68 1.12 1cylA12 LYS 77 HE2 -0.09 -0.01 0.01 -0.04 2.99 2.86 1cylA12 LYS 77 HE3 -0.09 -0.01 -0.01 -0.04 2.99 2.84 1cylA12 GLN 78 H -0.06 0.37 -0.34 -0.55 8.47 7.89 1cylA12 GLN 78 HA 0.00 0.02 0.48 -0.75 4.36 4.11 1cylA12 GLN 78 HB2 -0.01 0.04 0.12 -0.04 2.15 2.26 1cylA12 GLN 78 HB3 0.03 0.08 0.18 -0.04 2.02 2.27 1cylA12 GLN 78 HG2 0.06 0.00 -0.03 -0.04 2.40 2.40 1cylA12 GLN 78 HG3 0.24 -0.02 -0.22 -0.04 2.39 2.35 1cylA12 GLN 78 HE21 0.04 0.01 -0.01 -0.04 6.97 6.97 1cylA12 GLN 78 HE22 0.09 -0.01 0.00 -0.04 7.69 7.73 1cylA12 LEU 79 H 0.01 0.61 -0.06 -0.55 8.37 8.38 1cylA12 LEU 79 HA 0.10 0.04 0.50 -0.75 4.35 4.25 1cylA12 LEU 79 HB2 0.06 0.13 0.16 -0.04 1.64 1.94 1cylA12 LEU 79 HB3 0.07 -0.03 -0.02 -0.04 1.64 1.62 1cylA12 LEU 79 HG 0.04 -0.05 0.00 -0.04 1.64 1.59 1cylA12 LEU 79 HD13 0.07 -0.03 -0.01 -0.04 0.93 0.91 1cylA12 LEU 79 HD23 0.04 -0.02 -0.03 -0.04 0.89 0.83 1cylA12 ILE 80 H -0.10 0.58 -0.07 -0.55 8.25 8.11 1cylA12 ILE 80 HA 0.05 -0.00 0.46 -0.75 4.18 3.92 1cylA12 ILE 80 HB -0.25 0.11 0.14 -0.04 1.89 1.86 1cylA12 ILE 80 HG12 -0.08 0.04 -0.03 -0.04 1.49 1.39 1cylA12 ILE 80 HG13 0.15 -0.08 0.14 -0.04 1.21 1.38 1cylA12 ILE 80 HG23 0.09 -0.04 -0.13 -0.04 0.93 0.81 1cylA12 ILE 80 HD13 0.02 0.07 -0.02 -0.04 0.88 0.91 1cylA12 ARG 81 H -0.09 0.39 -0.51 -0.55 8.46 7.69 1cylA12 ARG 81 HA -0.21 0.03 0.48 -0.75 4.34 3.88 1cylA12 ARG 81 HB2 -0.15 0.33 0.23 -0.04 1.90 2.28 1cylA12 ARG 81 HB3 -0.24 0.04 0.18 -0.04 1.80 1.74 1cylA12 ARG 81 HG2 -0.20 -0.04 0.08 -0.04 1.67 1.47 1cylA12 ARG 81 HG3 -0.20 -0.01 0.02 -0.04 1.67 1.44 1cylA12 ARG 81 HD2 -0.61 0.05 -0.43 -0.04 3.22 2.19 1cylA12 ARG 81 HD3 -0.32 -0.07 -0.06 -0.04 3.22 2.73 1cylA12 PHE 82 H 0.05 0.61 -0.05 -0.55 8.34 8.40 1cylA12 PHE 82 HA -0.08 -0.01 0.46 -0.75 4.62 4.23 1cylA12 PHE 82 HB2 -0.05 0.20 0.23 -0.04 3.15 3.49 1cylA12 PHE 82 HB3 -0.04 -0.04 0.02 -0.04 3.06 2.96 1cylA12 PHE 82 HD2 -0.05 0.09 0.07 -0.04 7.28 7.35 1cylA12 PHE 82 HE2 -0.04 -0.02 -0.00 -0.04 7.38 7.27 1cylA12 PHE 82 HZ -0.04 -0.01 -0.01 -0.04 7.32 7.22 1cylA12 LEU 83 H 0.01 0.49 -0.44 -0.55 8.37 7.89 1cylA12 LEU 83 HA 0.06 -0.01 0.39 -0.75 4.35 4.03 1cylA12 LEU 83 HB2 0.01 0.02 0.29 -0.04 1.64 1.92 1cylA12 LEU 83 HB3 0.19 -0.07 0.01 -0.04 1.64 1.74 1cylA12 LEU 83 HG 0.09 0.20 -0.01 -0.04 1.64 1.88 1cylA12 LEU 83 HD13 0.18 -0.04 -0.16 -0.04 0.93 0.87 1cylA12 LEU 83 HD23 0.10 -0.03 -0.02 -0.04 0.89 0.90 1cylA12 LYS 84 H -0.37 0.47 -0.44 -0.55 8.42 7.53 1cylA12 LYS 84 HA -0.92 0.01 0.49 -0.75 4.32 3.15 1cylA12 LYS 84 HB2 -0.88 0.14 0.17 -0.04 1.87 1.26 1cylA12 LYS 84 HB3 -0.35 0.11 0.20 -0.04 1.79 1.71 1cylA12 LYS 84 HG2 -0.25 -0.08 0.06 -0.04 1.46 1.15 1cylA12 LYS 84 HG3 -0.25 0.01 0.02 -0.04 1.46 1.20 1cylA12 LYS 84 HD2 -0.14 0.03 -0.03 -0.04 1.69 1.51 1cylA12 LYS 84 HD3 -0.11 -0.05 -0.30 -0.04 1.68 1.18 1cylA12 LYS 84 HE2 0.04 -0.03 -0.05 -0.04 2.99 2.92 1cylA12 LYS 84 HE3 0.01 0.02 -0.02 -0.04 2.99 2.95 1cylA12 ARG 85 H -0.19 0.58 -0.01 -0.55 8.46 8.29 1cylA12 ARG 85 HA -0.06 -0.02 0.36 -0.75 4.34 3.86 1cylA12 ARG 85 HB2 -0.15 0.02 0.12 -0.04 1.90 1.85 1cylA12 ARG 85 HB3 -0.02 0.13 0.13 -0.04 1.80 2.00 1cylA12 ARG 85 HG2 -0.00 -0.05 -0.07 -0.04 1.67 1.50 1cylA12 ARG 85 HG3 -0.04 -0.03 0.05 -0.04 1.67 1.61 1cylA12 ARG 85 HD2 0.04 0.01 -0.01 -0.04 3.22 3.22 1cylA12 ARG 85 HD3 0.12 0.02 -0.08 -0.04 3.22 3.24 1cylA12 LEU 86 H -0.03 0.35 -0.82 -0.55 8.37 7.31 1cylA12 LEU 86 HA -0.00 -0.04 0.43 -0.75 4.35 3.98 1cylA12 LEU 86 HB2 0.05 0.19 0.13 -0.04 1.64 1.96 1cylA12 LEU 86 HB3 0.06 0.11 0.06 -0.04 1.64 1.83 1cylA12 LEU 86 HG 0.03 -0.05 -0.04 -0.04 1.64 1.54 1cylA12 LEU 86 HD13 0.01 -0.01 0.00 -0.04 0.93 0.89 1cylA12 LEU 86 HD23 0.09 -0.01 -0.06 -0.04 0.89 0.87 1cylA12 ASP 87 H 0.01 0.51 0.01 -0.55 8.40 8.38 1cylA12 ASP 87 HA -0.05 -0.01 0.40 -0.75 4.63 4.22 1cylA12 ASP 87 HB2 0.37 0.02 0.10 -0.04 2.71 3.16 1cylA12 ASP 87 HB3 0.23 0.06 0.17 -0.04 2.70 3.12 1cylA12 ARG 88 H 0.05 0.53 -0.26 -0.55 8.46 8.23 1cylA12 ARG 88 HA 0.39 0.05 0.45 -0.75 4.34 4.47 1cylA12 ARG 88 HB2 0.05 0.10 0.11 -0.04 1.90 2.13 1cylA12 ARG 88 HB3 0.10 -0.03 -0.05 -0.04 1.80 1.77 1cylA12 ARG 88 HG2 0.22 -0.00 0.01 -0.04 1.67 1.85 1cylA12 ARG 88 HG3 0.10 0.02 -0.02 -0.04 1.67 1.73 1cylA12 ARG 88 HD2 0.04 -0.00 -0.02 -0.04 3.22 3.20 1cylA12 ARG 88 HD3 0.09 -0.02 -0.02 -0.04 3.22 3.23 1cylA12 ASN 89 H 0.01 0.57 -0.02 -0.55 8.53 8.54 1cylA12 ASN 89 HA 0.03 -0.02 0.45 -0.75 4.76 4.47 1cylA12 ASN 89 HB2 -0.03 0.17 0.18 -0.04 2.88 3.16 1cylA12 ASN 89 HB3 -0.05 -0.09 0.03 -0.04 2.79 2.64 1cylA12 ASN 89 HD21 0.01 0.24 0.19 -0.04 7.03 7.43 1cylA12 ASN 89 HD22 0.00 -0.07 0.04 -0.04 7.74 7.66 1cylA12 LEU 90 H -0.14 0.59 -0.36 -0.55 8.37 7.92 1cylA12 LEU 90 HA -0.26 -0.06 0.35 -0.75 4.35 3.63 1cylA12 LEU 90 HB2 -0.38 0.23 0.14 -0.04 1.64 1.59 1cylA12 LEU 90 HB3 -0.48 -0.00 -0.03 -0.04 1.64 1.09 1cylA12 LEU 90 HG -0.19 -0.09 0.03 -0.04 1.64 1.35 1cylA12 LEU 90 HD13 -0.02 -0.02 -0.15 -0.04 0.93 0.70 1cylA12 LEU 90 HD23 0.03 -0.02 -0.06 -0.04 0.89 0.80 1cylA12 TRP 91 H -0.16 0.41 -0.53 -0.55 7.97 7.14 1cylA12 TRP 91 HA 0.02 0.01 0.39 -0.75 4.62 4.29 1cylA12 TRP 91 HB2 0.01 0.18 0.11 -0.04 3.23 3.48 1cylA12 TRP 91 HB3 0.01 -0.06 -0.01 -0.04 3.23 3.13 1cylA12 TRP 91 HD1 0.02 0.06 0.20 -0.04 7.22 7.46 1cylA12 TRP 91 HE1 0.05 -0.05 -0.04 -0.04 10.20 10.11 1cylA12 TRP 91 HE3 0.04 -0.02 0.08 -0.04 7.59 7.64 1cylA12 TRP 91 HZ2 0.04 -0.01 -0.04 -0.04 7.44 7.39 1cylA12 TRP 91 HZ3 0.04 -0.07 0.06 -0.04 7.13 7.12 1cylA12 TRP 91 HH2 0.03 0.00 0.01 -0.04 7.19 7.20 1cylA12 GLY 92 H 0.10 0.39 -0.27 -0.55 8.43 8.11 1cylA12 GLY 92 HA2 0.08 0.04 0.35 -0.51 4.01 3.98 1cylA12 GLY 92 HA3 0.03 -0.04 0.28 -0.51 4.01 3.77 1cylA12 LEU 93 H -0.10 0.26 -0.18 -0.55 8.37 7.81 1cylA12 LEU 93 HA -0.07 -0.00 0.33 -0.75 4.35 3.85 1cylA12 LEU 93 HB2 -0.48 0.12 0.09 -0.04 1.64 1.32 1cylA12 LEU 93 HB3 -0.61 -0.05 -0.03 -0.04 1.64 0.91 1cylA12 LEU 93 HG -0.45 -0.02 -0.01 -0.04 1.64 1.12 1cylA12 LEU 93 HD13 -0.10 -0.01 -0.00 -0.04 0.93 0.77 1cylA12 LEU 93 HD23 -0.16 0.01 -0.09 -0.04 0.89 0.61 1cylA12 ALA 94 H 0.04 0.23 -0.64 -0.55 8.40 7.48 1cylA12 ALA 94 HA 0.17 -0.02 0.71 -0.75 4.34 4.45 1cylA12 ALA 94 HB3 0.22 -0.01 0.11 -0.04 1.41 1.69 1cylA12 GLY 95 H 0.25 0.29 0.18 -0.55 8.43 8.61 1cylA12 GLY 95 HA2 0.10 0.02 0.36 -0.51 4.01 3.98 1cylA12 GLY 95 HA3 0.09 0.18 0.89 -0.51 4.01 4.65 1cylA12 LEU 96 H 0.18 0.09 -0.13 -0.55 8.37 7.97 1cylA12 LEU 96 HA 0.04 0.23 0.88 -0.75 4.35 4.73 1cylA12 LEU 96 HB2 0.08 0.07 -0.05 -0.04 1.64 1.69 1cylA12 LEU 96 HB3 0.11 -0.07 -0.04 -0.04 1.64 1.60 1cylA12 LEU 96 HG 0.02 -0.19 0.15 -0.04 1.64 1.58 1cylA12 LEU 96 HD13 0.02 0.03 -0.03 -0.04 0.93 0.91 1cylA12 LEU 96 HD23 0.04 -0.00 0.01 -0.04 0.89 0.90 1cylA12 ASN 97 H -0.02 0.17 0.08 -0.55 8.53 8.21 1cylA12 ASN 97 HA -0.18 0.26 0.85 -0.75 4.76 4.94 1cylA12 ASN 97 HB2 -0.35 0.02 -0.05 -0.04 2.88 2.47 1cylA12 ASN 97 HB3 -0.22 -0.01 0.12 -0.04 2.79 2.64 1cylA12 ASN 97 HD21 -0.23 -0.04 0.12 -0.04 7.03 6.83 1cylA12 ASN 97 HD22 -0.41 0.03 0.04 -0.04 7.74 7.37 1cylA12 SER 98 H 0.10 0.09 -0.24 -0.55 8.46 7.87 1cylA12 SER 98 HA 0.04 0.14 0.57 -0.75 4.49 4.48 1cylA12 SER 98 HB2 0.03 -0.01 0.08 -0.04 3.95 4.02 1cylA12 SER 98 HB3 0.06 -0.01 0.15 -0.04 3.93 4.10 1cylA12 CYS 99 H 0.12 0.50 -0.28 -0.55 8.50 8.29 1cylA12 CYS 99 HA 0.11 0.15 0.72 -0.75 4.58 4.81 1cylA12 CYS 99 HB2 0.35 -0.01 0.13 -0.04 2.97 3.40 1cylA12 CYS 99 HB3 0.17 0.04 -0.09 -0.04 2.97 3.05 1cylA12 PRO 100 HA 0.05 0.11 0.46 -0.51 4.44 4.55 1cylA12 PRO 100 HB2 0.03 0.00 0.02 -0.04 2.28 2.29 1cylA12 PRO 100 HB3 0.03 0.04 0.05 -0.04 2.02 2.09 1cylA12 PRO 100 HG2 0.03 -0.10 0.00 -0.04 2.03 1.92 1cylA12 PRO 100 HG3 0.03 0.05 -0.03 -0.04 2.03 2.04 1cylA12 PRO 100 HD2 0.05 0.23 -0.13 -0.04 3.68 3.79 1cylA12 PRO 100 HD3 0.05 -0.04 -0.61 -0.04 3.65 3.01 1cylA12 VAL 101 H 0.03 0.08 -0.11 -0.55 8.24 7.69 1cylA12 VAL 101 HA 0.03 0.19 0.44 -0.75 4.13 4.04 1cylA12 VAL 101 HB 0.02 -0.12 0.05 -0.04 2.12 2.03 1cylA12 VAL 101 HG13 0.02 0.01 -0.00 -0.04 0.97 0.95 1cylA12 VAL 101 HG23 0.03 0.02 -0.14 -0.04 0.95 0.81 1cylA12 LYS 102 H 0.02 0.11 0.09 -0.55 8.42 8.09 1cylA12 LYS 102 HA 0.01 -0.02 0.36 -0.75 4.32 3.92 1cylA12 LYS 102 HB2 0.02 0.17 -0.24 -0.04 1.87 1.77 1cylA12 LYS 102 HB3 0.01 -0.02 0.20 -0.04 1.79 1.94 1cylA12 LYS 102 HG2 0.01 -0.00 0.06 -0.04 1.46 1.48 1cylA12 LYS 102 HG3 0.02 -0.04 -0.08 -0.04 1.46 1.31 1cylA12 LYS 102 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 1cylA12 LYS 102 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 1cylA12 LYS 102 HE2 0.01 -0.01 0.00 -0.04 2.99 2.95 1cylA12 LYS 102 HE3 0.01 -0.00 0.01 -0.04 2.99 2.97 1cylA12 GLU 103 H 0.01 0.09 -0.06 -0.55 8.60 8.10 1cylA12 GLU 103 HA 0.01 -0.09 0.36 -0.75 4.29 3.82 1cylA12 GLU 103 HB2 0.01 0.09 -0.66 -0.04 2.09 1.49 1cylA12 GLU 103 HB3 0.02 0.03 -0.13 -0.04 1.99 1.87 1cylA12 GLU 103 HG2 0.00 0.17 0.33 -0.04 2.34 2.80 1cylA12 GLU 103 HG3 0.01 0.02 0.24 -0.04 2.34 2.56 1cylA12 ALA 104 H 0.02 -0.05 0.17 -0.55 8.40 7.99 1cylA12 ALA 104 HA 0.02 0.23 0.91 -0.75 4.34 4.75 1cylA12 ALA 104 HB3 0.01 -0.01 -0.01 -0.04 1.41 1.36 1cylA12 ASN 105 H 0.02 -0.15 0.17 -0.55 8.53 8.03 1cylA12 ASN 105 HA 0.02 0.05 0.35 -0.75 4.76 4.43 1cylA12 ASN 105 HB2 0.03 -0.04 -0.00 -0.04 2.88 2.83 1cylA12 ASN 105 HB3 0.03 0.07 0.12 -0.04 2.79 2.97 1cylA12 ASN 105 HD21 0.02 -0.02 0.00 -0.04 7.03 7.00 1cylA12 ASN 105 HD22 0.02 0.05 0.01 -0.04 7.74 7.78 1cylA12 GLN 106 H 0.03 0.10 0.21 -0.55 8.47 8.26 1cylA12 GLN 106 HA 0.03 0.23 0.94 -0.75 4.36 4.81 1cylA12 GLN 106 HB2 0.02 -0.05 0.07 -0.04 2.15 2.15 1cylA12 GLN 106 HB3 0.03 0.05 0.07 -0.04 2.02 2.13 1cylA12 GLN 106 HG2 0.02 0.17 -0.15 -0.04 2.40 2.40 1cylA12 GLN 106 HG3 0.02 -0.08 -0.06 -0.04 2.39 2.23 1cylA12 GLN 106 HE21 0.02 0.05 -0.04 -0.04 6.97 6.95 1cylA12 GLN 106 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.63 1cylA12 SER 107 H 0.05 0.56 0.19 -0.55 8.46 8.71 1cylA12 SER 107 HA 0.04 0.16 0.74 -0.75 4.49 4.68 1cylA12 SER 107 HB2 0.09 -0.09 -0.32 -0.04 3.95 3.59 1cylA12 SER 107 HB3 0.09 0.08 -0.31 -0.04 3.93 3.75 1cylA12 THR 108 H 0.04 0.13 0.12 -0.55 8.28 8.03 1cylA12 THR 108 HA 0.03 0.64 1.15 -0.75 4.39 5.45 1cylA12 THR 108 HB 0.02 -0.08 0.12 -0.04 4.32 4.33 1cylA12 THR 108 HG23 0.02 0.07 -0.11 -0.04 1.22 1.16 1cylA12 LEU 109 H -0.04 0.70 -0.06 -0.55 8.37 8.43 1cylA12 LEU 109 HA -0.23 0.07 0.30 -0.75 4.35 3.73 1cylA12 LEU 109 HB2 -0.67 0.10 -0.03 -0.04 1.64 1.00 1cylA12 LEU 109 HB3 -0.19 -0.17 0.08 -0.04 1.64 1.32 1cylA12 LEU 109 HG -1.24 0.15 -0.08 -0.04 1.64 0.43 1cylA12 LEU 109 HD13 -0.16 -0.03 -0.26 -0.04 0.93 0.45 1cylA12 LEU 109 HD23 -1.23 -0.00 -0.04 -0.04 0.89 -0.43 1cylA12 GLU 110 H -0.02 0.05 -0.11 -0.55 8.60 7.97 1cylA12 GLU 110 HA -0.00 0.16 0.41 -0.75 4.29 4.10 1cylA12 GLU 110 HB2 0.01 -0.01 0.15 -0.04 2.09 2.21 1cylA12 GLU 110 HB3 0.01 -0.00 0.12 -0.04 1.99 2.07 1cylA12 GLU 110 HG2 -0.00 0.00 -0.22 -0.04 2.34 2.08 1cylA12 GLU 110 HG3 0.00 0.04 0.05 -0.04 2.34 2.39 1cylA12 ASN 111 H 0.01 0.16 -0.31 -0.55 8.53 7.84 1cylA12 ASN 111 HA -0.04 0.06 0.51 -0.75 4.76 4.54 1cylA12 ASN 111 HB2 -0.02 0.01 0.13 -0.04 2.88 2.97 1cylA12 ASN 111 HB3 0.01 0.06 0.15 -0.04 2.79 2.97 1cylA12 ASN 111 HD21 -0.03 -0.01 -0.11 -0.04 7.03 6.84 1cylA12 ASN 111 HD22 -0.16 0.00 -0.01 -0.04 7.74 7.52 1cylA12 PHE 112 H 0.11 0.43 -0.17 -0.55 8.34 8.15 1cylA12 PHE 112 HA 0.04 -0.04 0.44 -0.75 4.62 4.31 1cylA12 PHE 112 HB2 -0.06 -0.05 0.01 -0.04 3.15 3.01 1cylA12 PHE 112 HB3 -0.13 0.14 0.13 -0.04 3.06 3.16 1cylA12 PHE 112 HD2 0.03 0.02 -0.19 -0.04 7.28 7.10 1cylA12 PHE 112 HE2 0.00 -0.01 0.00 -0.04 7.38 7.33 1cylA12 PHE 112 HZ 0.00 0.14 -0.05 -0.04 7.32 7.37 1cylA12 LEU 113 H 0.09 0.52 -0.18 -0.55 8.37 8.26 1cylA12 LEU 113 HA 0.06 0.05 0.47 -0.75 4.35 4.17 1cylA12 LEU 113 HB2 0.01 0.11 0.10 -0.04 1.64 1.82 1cylA12 LEU 113 HB3 0.02 0.02 0.02 -0.04 1.64 1.66 1cylA12 LEU 113 HG 0.10 -0.04 0.00 -0.04 1.64 1.66 1cylA12 LEU 113 HD13 -0.00 -0.01 -0.09 -0.04 0.93 0.79 1cylA12 LEU 113 HD23 0.07 0.01 -0.06 -0.04 0.89 0.86 1cylA12 GLU 114 H -0.04 0.34 -0.17 -0.55 8.60 8.19 1cylA12 GLU 114 HA -0.05 0.09 0.45 -0.75 4.29 4.02 1cylA12 GLU 114 HB2 -0.05 0.11 0.22 -0.04 2.09 2.33 1cylA12 GLU 114 HB3 -0.09 -0.01 0.04 -0.04 1.99 1.89 1cylA12 GLU 114 HG2 -0.03 0.03 0.02 -0.04 2.34 2.32 1cylA12 GLU 114 HG3 -0.05 -0.02 0.01 -0.04 2.34 2.24 1cylA12 ARG 115 H -0.18 0.76 0.06 -0.55 8.46 8.55 1cylA12 ARG 115 HA -0.32 0.02 0.43 -0.75 4.34 3.72 1cylA12 ARG 115 HB2 -0.38 0.31 0.20 -0.04 1.90 1.99 1cylA12 ARG 115 HB3 -0.85 -0.01 0.02 -0.04 1.80 0.91 1cylA12 ARG 115 HG2 -0.47 0.02 0.06 -0.04 1.67 1.24 1cylA12 ARG 115 HG3 -0.98 -0.07 0.01 -0.04 1.67 0.59 1cylA12 ARG 115 HD2 -1.84 -0.00 -0.08 -0.04 3.22 1.25 1cylA12 ARG 115 HD3 -0.55 0.00 0.09 -0.04 3.22 2.72 1cylA12 LEU 116 H -0.30 0.54 -0.14 -0.55 8.37 7.92 1cylA12 LEU 116 HA 0.02 -0.05 0.36 -0.75 4.35 3.92 1cylA12 LEU 116 HB2 -0.75 0.04 0.17 -0.04 1.64 1.07 1cylA12 LEU 116 HB3 -0.15 0.05 0.15 -0.04 1.64 1.65 1cylA12 LEU 116 HG 0.09 -0.08 -0.01 -0.04 1.64 1.59 1cylA12 LEU 116 HD13 -0.13 -0.01 -0.05 -0.04 0.93 0.70 1cylA12 LEU 116 HD23 0.05 0.01 -0.10 -0.04 0.89 0.81 1cylA12 LYS 117 H -0.07 0.50 -0.34 -0.55 8.42 7.96 1cylA12 LYS 117 HA 0.00 -0.01 0.43 -0.75 4.32 3.98 1cylA12 LYS 117 HB2 -0.02 0.00 0.11 -0.04 1.87 1.92 1cylA12 LYS 117 HB3 -0.03 0.13 0.15 -0.04 1.79 1.99 1cylA12 LYS 117 HG2 -0.02 0.01 -0.05 -0.04 1.46 1.37 1cylA12 LYS 117 HG3 -0.01 -0.03 -0.24 -0.04 1.46 1.15 1cylA12 LYS 117 HD2 0.01 -0.08 0.07 -0.04 1.69 1.64 1cylA12 LYS 117 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.63 1cylA12 LYS 117 HE2 -0.01 0.04 -0.10 -0.04 2.99 2.88 1cylA12 LYS 117 HE3 -0.00 -0.00 -0.04 -0.04 2.99 2.90 1cylA12 THR 118 H -0.07 0.44 -0.31 -0.55 8.28 7.79 1cylA12 THR 118 HA -0.02 0.04 0.47 -0.75 4.39 4.12 1cylA12 THR 118 HB -0.11 -0.01 0.17 -0.04 4.32 4.33 1cylA12 THR 118 HG23 -0.05 -0.02 -0.02 -0.04 1.22 1.08 1cylA12 ILE 119 H -0.03 0.57 -0.00 -0.55 8.25 8.24 1cylA12 ILE 119 HA 0.03 0.04 0.43 -0.75 4.18 3.92 1cylA12 ILE 119 HB 0.10 0.10 0.13 -0.04 1.89 2.18 1cylA12 ILE 119 HG12 -0.02 -0.03 0.02 -0.04 1.49 1.42 1cylA12 ILE 119 HG13 -0.06 -0.01 0.03 -0.04 1.21 1.13 1cylA12 ILE 119 HG23 0.00 -0.03 -0.07 -0.04 0.93 0.79 1cylA12 ILE 119 HD13 -0.12 0.02 -0.01 -0.04 0.88 0.73 1cylA12 MET 120 H 0.15 0.49 -0.19 -0.55 8.47 8.38 1cylA12 MET 120 HA 0.19 -0.04 0.35 -0.75 4.52 4.27 1cylA12 MET 120 HB2 0.06 0.16 0.11 -0.04 2.15 2.43 1cylA12 MET 120 HB3 0.02 -0.04 -0.07 -0.04 2.03 1.89 1cylA12 MET 120 HG2 -0.13 -0.06 -0.01 -0.04 2.63 2.39 1cylA12 MET 120 HG3 0.13 -0.07 0.03 -0.04 2.56 2.61 1cylA12 MET 120 HE3 -0.03 -0.03 -0.04 -0.04 2.10 1.96 1cylA12 ARG 121 H 0.07 0.43 -0.42 -0.55 8.46 7.99 1cylA12 ARG 121 HA 0.13 -0.01 0.38 -0.75 4.34 4.09 1cylA12 ARG 121 HB2 0.03 0.22 0.19 -0.04 1.90 2.30 1cylA12 ARG 121 HB3 0.03 -0.02 -0.05 -0.04 1.80 1.72 1cylA12 ARG 121 HG2 0.03 -0.03 0.03 -0.04 1.67 1.66 1cylA12 ARG 121 HG3 0.08 -0.05 0.05 -0.04 1.67 1.70 1cylA12 ARG 121 HD2 0.02 -0.05 -0.00 -0.04 3.22 3.15 1cylA12 ARG 121 HD3 0.02 0.21 0.06 -0.04 3.22 3.47 1cylA12 GLU 122 H 0.07 0.35 -0.36 -0.55 8.60 8.12 1cylA12 GLU 122 HA 0.03 0.02 0.47 -0.75 4.29 4.06 1cylA12 GLU 122 HB2 0.06 0.18 0.26 -0.04 2.09 2.55 1cylA12 GLU 122 HB3 0.04 -0.05 0.02 -0.04 1.99 1.95 1cylA12 GLU 122 HG2 0.01 -0.04 0.03 -0.04 2.34 2.30 1cylA12 GLU 122 HG3 0.02 0.08 0.07 -0.04 2.34 2.46 1cylA12 LYS 123 H 0.14 0.53 0.03 -0.55 8.42 8.56 1cylA12 LYS 123 HA 0.10 0.07 0.34 -0.75 4.32 4.08 1cylA12 LYS 123 HB2 0.24 -0.02 0.07 -0.04 1.87 2.11 1cylA12 LYS 123 HB3 0.15 0.01 -0.01 -0.04 1.79 1.90 1cylA12 LYS 123 HG2 0.12 0.06 0.04 -0.04 1.46 1.64 1cylA12 LYS 123 HG3 0.16 -0.07 0.02 -0.04 1.46 1.53 1cylA12 LYS 123 HD2 0.27 -0.06 -0.04 -0.04 1.69 1.82 1cylA12 LYS 123 HD3 0.08 -0.00 -0.01 -0.04 1.68 1.71 1cylA12 LYS 123 HE2 0.15 -0.08 0.04 -0.04 2.99 3.06 1cylA12 LYS 123 HE3 0.24 -0.01 0.02 -0.04 2.99 3.20 1cylA12 TYR 124 H 0.19 0.59 -0.19 -0.55 8.29 8.33 1cylA12 TYR 124 HA 0.01 -0.01 0.44 -0.75 4.56 4.24 1cylA12 TYR 124 HB2 -0.00 -0.06 0.04 -0.04 3.06 3.00 1cylA12 TYR 124 HB3 0.01 0.10 0.06 -0.04 2.98 3.11 1cylA12 TYR 124 HD2 -0.00 0.01 0.03 -0.04 7.15 7.14 1cylA12 TYR 124 HE2 -0.00 -0.02 -0.01 -0.04 6.85 6.78 1cylA12 SER 125 H 0.03 0.39 -0.34 -0.55 8.46 8.00 1cylA12 SER 125 HA -0.26 0.00 0.48 -0.75 4.49 3.97 1cylA12 SER 125 HB2 -0.07 -0.04 0.15 -0.04 3.95 3.95 1cylA12 SER 125 HB3 -0.02 0.10 0.28 -0.04 3.93 4.25 1cylA12 LYS 126 H -0.00 0.53 -0.04 -0.55 8.42 8.35 1cylA12 LYS 126 HA -0.03 0.20 0.68 -0.75 4.32 4.41 1cylA12 LYS 126 HB2 0.01 0.05 0.06 -0.04 1.87 1.96 1cylA12 LYS 126 HB3 -0.00 -0.03 0.10 -0.04 1.79 1.81 1cylA12 LYS 126 HG2 -0.02 -0.00 -0.01 -0.04 1.46 1.39 1cylA12 LYS 126 HG3 -0.03 -0.05 -0.18 -0.04 1.46 1.15 1cylA12 LYS 126 HD2 -0.01 -0.04 0.00 -0.04 1.69 1.60 1cylA12 LYS 126 HD3 0.01 0.10 0.05 -0.04 1.68 1.79 1cylA12 LYS 126 HE2 0.00 0.01 -0.00 -0.04 2.99 2.96 1cylA12 LYS 126 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.92 1cylA12 CYS 127 H 0.00 0.18 -0.98 -0.55 8.50 7.15 1cylA12 CYS 127 HA 0.08 -0.03 0.38 -0.75 4.58 4.26 1cylA12 CYS 127 HB2 0.12 -0.06 0.12 -0.04 2.97 3.10 1cylA12 CYS 127 HB3 0.16 0.06 0.25 -0.04 2.97 3.40 1cylA12 SER 128 H 0.00 0.12 -0.86 -0.55 8.46 7.18 1cylA12 SER 128 HA 0.06 0.03 0.61 -0.75 4.49 4.44 1cylA12 SER 128 HB2 0.04 -0.14 -0.47 -0.04 3.95 3.34 1cylA12 SER 128 HB3 -0.00 -0.01 -0.08 -0.04 3.93 3.80 1cylA12 SER 129 H -0.21 0.15 0.00 -0.55 8.46 7.85 1cylA12 SER 129 HA -0.14 0.08 0.17 -0.75 4.49 3.85 1cylA12 SER 129 HB2 -0.78 0.03 0.10 -0.04 3.95 3.27 1cylA12 SER 129 HB3 -0.53 0.01 0.09 -0.04 3.93 3.46