============================================================================= 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. TRP 2 1.040 0.313 -2.944 3.543 -99.200 -91.000 TRP6 2 1.020 -0.839 -3.226 1.452 -99.200 -91.000 PHE 5 1.000 -4.618 1.788 1.262 -99.200 -91.000 HIS 9 0.900 -6.737 2.139 -4.389 -99.200 -91.000 TYR 27 0.840 -15.596 1.639 3.369 -99.200 -91.000 PHE 39 1.000 -17.308 0.258 -1.846 -99.200 -91.000 PHE 65 1.000 -2.877 0.544 -10.403 -99.200 -91.000 TYR 82 0.840 -23.510 5.159 -1.165 -99.200 -91.000 TYR 90 0.840 -4.559 8.912 -14.941 -99.200 -91.000 TYR 99 0.840 -0.148 0.591 3.378 -99.200 -91.000 HIS 102 0.900 0.338 8.400 3.394 -99.200 -91.000 PHE 103 1.000 -5.285 5.643 -3.001 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bc4A12 ASN 2 H 0.13 0.16 0.15 -0.55 8.53 8.43 1bc4A12 ASN 2 HA 0.13 0.00 0.21 -0.75 4.76 4.36 1bc4A12 ASN 2 HB2 0.07 0.10 0.09 -0.04 2.88 3.10 1bc4A12 ASN 2 HB3 0.10 -0.07 0.07 -0.04 2.79 2.85 1bc4A12 ASN 2 HD21 0.11 0.12 0.12 -0.04 7.03 7.34 1bc4A12 ASN 2 HD22 0.09 0.07 0.09 -0.04 7.74 7.95 1bc4A12 TRP 3 H 0.17 0.18 0.11 -0.55 7.97 7.88 1bc4A12 TRP 3 HA -0.65 0.19 0.39 -0.75 4.62 3.80 1bc4A12 TRP 3 HB2 -0.29 -0.02 0.14 -0.04 3.23 3.02 1bc4A12 TRP 3 HB3 -0.23 0.02 -0.07 -0.04 3.23 2.92 1bc4A12 TRP 3 HD1 -0.30 -0.01 0.01 -0.04 7.22 6.88 1bc4A12 TRP 3 HE1 -0.14 0.07 -0.02 -0.04 10.20 10.07 1bc4A12 TRP 3 HE3 -0.15 -0.08 0.08 -0.04 7.59 7.40 1bc4A12 TRP 3 HZ2 -0.04 0.04 -0.01 -0.04 7.44 7.39 1bc4A12 TRP 3 HZ3 0.09 -0.00 -0.01 -0.04 7.13 7.17 1bc4A12 TRP 3 HH2 0.03 0.19 -0.02 -0.04 7.19 7.35 1bc4A12 ALA 4 H 0.17 0.04 -0.16 -0.55 8.40 7.90 1bc4A12 ALA 4 HA 0.12 0.17 0.51 -0.75 4.34 4.39 1bc4A12 ALA 4 HB3 0.06 0.02 0.07 -0.04 1.41 1.52 1bc4A12 THR 5 H 0.11 0.07 -0.04 -0.55 8.28 7.88 1bc4A12 THR 5 HA 0.03 0.10 0.42 -0.75 4.39 4.19 1bc4A12 THR 5 HB 0.08 0.05 0.03 -0.04 4.32 4.45 1bc4A12 THR 5 HG23 -0.03 0.03 0.05 -0.04 1.22 1.23 1bc4A12 PHE 6 H 0.27 0.15 -0.55 -0.55 8.34 7.66 1bc4A12 PHE 6 HA 0.10 0.07 0.53 -0.75 4.62 4.57 1bc4A12 PHE 6 HB2 0.11 0.06 0.13 -0.04 3.15 3.41 1bc4A12 PHE 6 HB3 0.03 -0.03 0.11 -0.04 3.06 3.13 1bc4A12 PHE 6 HD2 0.01 -0.01 -0.20 -0.04 7.28 7.04 1bc4A12 PHE 6 HE2 0.03 -0.10 -0.19 -0.04 7.38 7.07 1bc4A12 PHE 6 HZ -0.04 -0.10 -0.07 -0.04 7.32 7.06 1bc4A12 GLN 7 H 0.30 0.18 -0.51 -0.55 8.47 7.89 1bc4A12 GLN 7 HA 0.45 -0.02 0.42 -0.75 4.36 4.45 1bc4A12 GLN 7 HB2 0.16 0.21 0.31 -0.04 2.15 2.78 1bc4A12 GLN 7 HB3 0.14 -0.03 0.07 -0.04 2.02 2.16 1bc4A12 GLN 7 HG2 0.57 0.01 0.14 -0.04 2.40 3.09 1bc4A12 GLN 7 HG3 0.15 -0.10 0.09 -0.04 2.39 2.48 1bc4A12 GLN 7 HE21 -0.10 -0.05 0.03 -0.04 6.97 6.82 1bc4A12 GLN 7 HE22 -0.09 -0.02 0.02 -0.04 7.69 7.55 1bc4A12 GLN 8 H 0.09 0.23 -0.47 -0.55 8.47 7.76 1bc4A12 GLN 8 HA 0.06 0.12 0.28 -0.75 4.36 4.07 1bc4A12 GLN 8 HB2 -0.00 0.09 0.10 -0.04 2.15 2.30 1bc4A12 GLN 8 HB3 0.05 0.05 -0.07 -0.04 2.02 2.00 1bc4A12 GLN 8 HG2 -0.00 -0.04 -0.01 -0.04 2.40 2.31 1bc4A12 GLN 8 HG3 0.02 0.01 -0.01 -0.04 2.39 2.37 1bc4A12 GLN 8 HE21 0.02 0.01 0.05 -0.04 6.97 7.01 1bc4A12 GLN 8 HE22 0.04 -0.03 0.00 -0.04 7.69 7.67 1bc4A12 LYS 9 H -0.06 0.09 -0.28 -0.55 8.42 7.62 1bc4A12 LYS 9 HA 0.02 0.03 0.37 -0.75 4.32 3.99 1bc4A12 LYS 9 HB2 -0.31 -0.03 0.19 -0.04 1.87 1.68 1bc4A12 LYS 9 HB3 -1.43 0.14 0.25 -0.04 1.79 0.70 1bc4A12 LYS 9 HG2 -0.59 -0.04 -0.05 -0.04 1.46 0.73 1bc4A12 LYS 9 HG3 -0.24 0.03 -0.21 -0.04 1.46 1.00 1bc4A12 LYS 9 HD2 0.01 0.04 0.07 -0.04 1.69 1.77 1bc4A12 LYS 9 HD3 0.03 -0.05 0.01 -0.04 1.68 1.63 1bc4A12 LYS 9 HE2 0.02 -0.05 -0.04 -0.04 2.99 2.88 1bc4A12 LYS 9 HE3 0.03 0.10 0.04 -0.04 2.99 3.11 1bc4A12 HIS 10 H -0.21 0.41 -0.10 -0.55 8.41 7.96 1bc4A12 HIS 10 HA -0.08 0.15 0.82 -0.75 4.63 4.77 1bc4A12 HIS 10 HB2 0.11 0.01 0.02 -0.04 3.26 3.36 1bc4A12 HIS 10 HB3 0.14 -0.03 -0.01 -0.04 3.20 3.25 1bc4A12 HIS 10 HD2 -0.43 0.09 -0.25 -0.04 6.97 6.33 1bc4A12 HIS 10 HE1 0.02 -0.05 -0.09 -0.04 7.75 7.59 1bc4A12 ILE 11 H 0.09 0.22 -0.41 -0.55 8.25 7.60 1bc4A12 ILE 11 HA 0.08 0.31 0.94 -0.75 4.18 4.75 1bc4A12 ILE 11 HB 0.15 0.18 0.34 -0.04 1.89 2.52 1bc4A12 ILE 11 HG12 0.20 -0.26 0.02 -0.04 1.49 1.41 1bc4A12 ILE 11 HG13 0.19 0.39 -0.49 -0.04 1.21 1.26 1bc4A12 ILE 11 HG23 0.08 -0.08 0.14 -0.04 0.93 1.03 1bc4A12 ILE 11 HD13 0.37 -0.00 -0.04 -0.04 0.88 1.16 1bc4A12 ILE 12 H 0.04 0.26 -0.06 -0.55 8.25 7.94 1bc4A12 ILE 12 HA -0.02 0.13 0.81 -0.75 4.18 4.35 1bc4A12 ILE 12 HB -0.17 -0.05 0.22 -0.04 1.89 1.85 1bc4A12 ILE 12 HG12 0.03 -0.09 0.02 -0.04 1.49 1.40 1bc4A12 ILE 12 HG13 0.08 0.18 0.09 -0.04 1.21 1.51 1bc4A12 ILE 12 HG23 -0.23 -0.01 0.05 -0.04 0.93 0.70 1bc4A12 ILE 12 HD13 -0.23 -0.00 0.01 -0.04 0.88 0.61 1bc4A12 ASN 13 H 0.01 0.40 -0.43 -0.55 8.53 7.97 1bc4A12 ASN 13 HA 0.01 0.09 0.42 -0.75 4.76 4.53 1bc4A12 ASN 13 HB2 0.03 0.04 0.05 -0.04 2.88 2.95 1bc4A12 ASN 13 HB3 0.02 -0.03 0.18 -0.04 2.79 2.92 1bc4A12 ASN 13 HD21 0.05 -0.01 -0.04 -0.04 7.03 6.98 1bc4A12 ASN 13 HD22 0.03 -0.02 -0.12 -0.04 7.74 7.59 1bc4A12 THR 14 H -0.03 0.52 0.14 -0.55 8.28 8.35 1bc4A12 THR 14 HA -0.02 0.17 0.85 -0.75 4.39 4.64 1bc4A12 THR 14 HB -0.04 -0.10 -0.01 -0.04 4.32 4.13 1bc4A12 THR 14 HG23 -0.04 -0.01 -0.11 -0.04 1.22 1.02 1bc4A12 PRO 15 HA -0.00 0.09 0.35 -0.51 4.44 4.37 1bc4A12 PRO 15 HB2 -0.00 0.01 -0.02 -0.04 2.28 2.22 1bc4A12 PRO 15 HB3 -0.00 0.02 0.06 -0.04 2.02 2.06 1bc4A12 PRO 15 HG2 -0.01 -0.00 0.05 -0.04 2.03 2.03 1bc4A12 PRO 15 HG3 -0.00 0.04 0.06 -0.04 2.03 2.09 1bc4A12 PRO 15 HD2 -0.01 0.06 0.22 -0.04 3.68 3.90 1bc4A12 PRO 15 HD3 -0.01 0.23 0.18 -0.04 3.65 4.02 1bc4A12 ILE 16 H -0.01 0.02 -0.26 -0.55 8.25 7.45 1bc4A12 ILE 16 HA -0.01 0.06 0.42 -0.75 4.18 3.90 1bc4A12 ILE 16 HB -0.01 -0.01 -0.06 -0.04 1.89 1.76 1bc4A12 ILE 16 HG12 -0.02 -0.00 -0.01 -0.04 1.49 1.42 1bc4A12 ILE 16 HG13 -0.03 0.04 -0.08 -0.04 1.21 1.09 1bc4A12 ILE 16 HG23 -0.01 -0.00 -0.02 -0.04 0.93 0.86 1bc4A12 ILE 16 HD13 -0.03 -0.00 -0.10 -0.04 0.88 0.71 1bc4A12 ILE 17 H -0.00 0.13 0.05 -0.55 8.25 7.87 1bc4A12 ILE 17 HA 0.01 0.23 0.79 -0.75 4.18 4.45 1bc4A12 ILE 17 HB 0.02 -0.03 0.07 -0.04 1.89 1.91 1bc4A12 ILE 17 HG12 0.01 0.01 0.12 -0.04 1.49 1.59 1bc4A12 ILE 17 HG13 0.01 -0.03 0.21 -0.04 1.21 1.36 1bc4A12 ILE 17 HG23 0.01 0.04 -0.14 -0.04 0.93 0.80 1bc4A12 ILE 17 HD13 0.01 0.00 0.04 -0.04 0.88 0.90 1bc4A12 ASN 18 H -0.01 0.36 -0.20 -0.55 8.53 8.14 1bc4A12 ASN 18 HA 0.02 0.14 0.72 -0.75 4.76 4.88 1bc4A12 ASN 18 HB2 -0.02 0.02 0.04 -0.04 2.88 2.88 1bc4A12 ASN 18 HB3 -0.01 -0.09 0.06 -0.04 2.79 2.71 1bc4A12 ASN 18 HD21 0.01 -0.04 0.14 -0.04 7.03 7.10 1bc4A12 ASN 18 HD22 0.00 -0.00 -0.00 -0.04 7.74 7.70 1bc4A12 CYS 19 H 0.05 0.25 0.03 -0.55 8.50 8.28 1bc4A12 CYS 19 HA 0.07 0.15 0.42 -0.75 4.58 4.46 1bc4A12 CYS 19 HB2 0.12 0.04 -0.09 -0.04 2.97 3.00 1bc4A12 CYS 19 HB3 0.25 0.09 0.01 -0.04 2.97 3.28 1bc4A12 ASN 20 H 0.00 0.02 -0.37 -0.55 8.53 7.64 1bc4A12 ASN 20 HA -0.05 0.18 0.48 -0.75 4.76 4.60 1bc4A12 ASN 20 HB2 -0.02 0.08 -0.01 -0.04 2.88 2.89 1bc4A12 ASN 20 HB3 -0.00 0.06 0.08 -0.04 2.79 2.88 1bc4A12 ASN 20 HD21 0.01 0.05 0.05 -0.04 7.03 7.10 1bc4A12 ASN 20 HD22 0.00 0.04 0.04 -0.04 7.74 7.78 1bc4A12 THR 21 H -0.03 0.10 -0.13 -0.55 8.28 7.66 1bc4A12 THR 21 HA -0.03 0.17 0.58 -0.75 4.39 4.36 1bc4A12 THR 21 HB -0.04 0.05 -0.01 -0.04 4.32 4.27 1bc4A12 THR 21 HG23 -0.03 0.01 0.04 -0.04 1.22 1.21 1bc4A12 ILE 22 H -0.09 0.06 -0.42 -0.55 8.25 7.25 1bc4A12 ILE 22 HA -0.19 0.12 0.50 -0.75 4.18 3.85 1bc4A12 ILE 22 HB -0.36 -0.06 0.02 -0.04 1.89 1.46 1bc4A12 ILE 22 HG12 -0.21 -0.01 -0.04 -0.04 1.49 1.18 1bc4A12 ILE 22 HG13 -0.13 -0.02 0.02 -0.04 1.21 1.03 1bc4A12 ILE 22 HG23 -1.21 0.01 0.05 -0.04 0.93 -0.27 1bc4A12 ILE 22 HD13 -0.14 -0.05 -0.18 -0.04 0.88 0.47 1bc4A12 MET 23 H -0.06 0.07 -0.57 -0.55 8.47 7.36 1bc4A12 MET 23 HA -0.02 0.16 0.80 -0.75 4.52 4.69 1bc4A12 MET 23 HB2 -0.24 -0.07 0.02 -0.04 2.15 1.82 1bc4A12 MET 23 HB3 -0.11 -0.01 0.01 -0.04 2.03 1.88 1bc4A12 MET 23 HG2 -0.10 0.07 0.28 -0.04 2.63 2.84 1bc4A12 MET 23 HG3 -0.14 -0.02 -0.02 -0.04 2.56 2.34 1bc4A12 MET 23 HE3 -0.37 0.04 -0.02 -0.04 2.10 1.71 1bc4A12 ASP 24 H -0.04 0.27 0.00 -0.55 8.40 8.09 1bc4A12 ASP 24 HA 0.01 0.03 0.46 -0.75 4.63 4.37 1bc4A12 ASP 24 HB2 -0.02 0.17 0.29 -0.04 2.71 3.11 1bc4A12 ASP 24 HB3 -0.00 -0.07 0.11 -0.04 2.70 2.70 1bc4A12 ASN 25 H 0.07 0.40 0.35 -0.55 8.53 8.81 1bc4A12 ASN 25 HA 0.02 0.03 0.44 -0.75 4.76 4.50 1bc4A12 ASN 25 HB2 0.07 0.27 -0.40 -0.04 2.88 2.77 1bc4A12 ASN 25 HB3 0.17 0.05 -0.24 -0.04 2.79 2.73 1bc4A12 ASN 25 HD21 -0.04 0.13 -0.09 -0.04 7.03 6.98 1bc4A12 ASN 25 HD22 -0.04 -0.00 -0.02 -0.04 7.74 7.64 1bc4A12 ASN 26 H -0.00 0.18 0.12 -0.55 8.53 8.28 1bc4A12 ASN 26 HA 0.00 0.13 0.44 -0.75 4.76 4.58 1bc4A12 ASN 26 HB2 -0.02 -0.01 0.08 -0.04 2.88 2.89 1bc4A12 ASN 26 HB3 -0.01 0.02 0.11 -0.04 2.79 2.87 1bc4A12 ASN 26 HD21 -0.00 -0.01 0.06 -0.04 7.03 7.04 1bc4A12 ASN 26 HD22 -0.00 0.03 0.01 -0.04 7.74 7.74 1bc4A12 ILE 27 H -0.08 0.05 -0.50 -0.55 8.25 7.17 1bc4A12 ILE 27 HA -0.19 0.12 0.62 -0.75 4.18 3.98 1bc4A12 ILE 27 HB -0.47 0.08 -0.02 -0.04 1.89 1.44 1bc4A12 ILE 27 HG12 -0.11 -0.01 -0.04 -0.04 1.49 1.29 1bc4A12 ILE 27 HG13 -0.10 -0.13 -0.05 -0.04 1.21 0.89 1bc4A12 ILE 27 HG23 -0.44 0.01 0.12 -0.04 0.93 0.59 1bc4A12 ILE 27 HD13 -0.07 0.01 0.01 -0.04 0.88 0.78 1bc4A12 TYR 28 H -0.01 0.27 -0.62 -0.55 8.29 7.38 1bc4A12 TYR 28 HA 0.04 0.08 0.61 -0.75 4.56 4.53 1bc4A12 TYR 28 HB2 0.03 0.23 0.16 -0.04 3.06 3.44 1bc4A12 TYR 28 HB3 0.04 -0.11 0.19 -0.04 2.98 3.06 1bc4A12 TYR 28 HD2 0.05 -0.04 -0.02 -0.04 7.15 7.11 1bc4A12 TYR 28 HE2 0.04 -0.02 -0.02 -0.04 6.85 6.81 1bc4A12 ILE 29 H 0.06 0.24 0.02 -0.55 8.25 8.02 1bc4A12 ILE 29 HA 0.07 0.04 0.80 -0.75 4.18 4.33 1bc4A12 ILE 29 HB 0.03 -0.02 0.05 -0.04 1.89 1.91 1bc4A12 ILE 29 HG12 0.05 0.15 -0.01 -0.04 1.49 1.64 1bc4A12 ILE 29 HG13 0.05 -0.13 -0.54 -0.04 1.21 0.55 1bc4A12 ILE 29 HG23 0.03 0.02 -0.00 -0.04 0.93 0.93 1bc4A12 ILE 29 HD13 0.02 -0.04 -0.08 -0.04 0.88 0.74 1bc4A12 VAL 30 H 0.05 0.05 -0.01 -0.55 8.24 7.78 1bc4A12 VAL 30 HA 0.03 0.26 0.78 -0.75 4.13 4.46 1bc4A12 VAL 30 HB 0.05 0.01 -0.07 -0.04 2.12 2.07 1bc4A12 VAL 30 HG13 0.03 -0.02 -0.19 -0.04 0.97 0.75 1bc4A12 VAL 30 HG23 0.03 0.04 0.06 -0.04 0.95 1.04 1bc4A12 GLY 31 H 0.02 0.16 0.03 -0.55 8.43 8.09 1bc4A12 GLY 31 HA2 0.02 0.21 0.66 -0.51 4.01 4.39 1bc4A12 GLY 31 HA3 0.02 0.03 0.37 -0.51 4.01 3.91 1bc4A12 GLY 32 H 0.02 0.30 -0.37 -0.55 8.43 7.84 1bc4A12 GLY 32 HA2 0.02 0.12 0.48 -0.51 4.01 4.11 1bc4A12 GLY 32 HA3 0.02 -0.01 0.24 -0.51 4.01 3.76 1bc4A12 GLN 33 H 0.03 0.03 -0.09 -0.55 8.47 7.90 1bc4A12 GLN 33 HA 0.02 0.13 0.52 -0.75 4.36 4.27 1bc4A12 GLN 33 HB2 0.02 0.14 -0.13 -0.04 2.15 2.14 1bc4A12 GLN 33 HB3 0.03 -0.09 0.05 -0.04 2.02 1.96 1bc4A12 GLN 33 HG2 0.02 -0.03 -0.06 -0.04 2.40 2.30 1bc4A12 GLN 33 HG3 0.02 0.04 -0.23 -0.04 2.39 2.18 1bc4A12 GLN 33 HE21 0.01 -0.00 0.01 -0.04 6.97 6.95 1bc4A12 GLN 33 HE22 0.01 -0.02 0.03 -0.04 7.69 7.67 1bc4A12 CYS 34 H 0.04 0.22 0.15 -0.55 8.50 8.35 1bc4A12 CYS 34 HA 0.04 0.10 0.69 -0.75 4.58 4.67 1bc4A12 CYS 34 HB2 0.01 0.07 0.07 -0.04 2.97 3.08 1bc4A12 CYS 34 HB3 0.02 0.09 -0.15 -0.04 2.97 2.88 1bc4A12 LYS 35 H 0.07 0.20 0.09 -0.55 8.42 8.22 1bc4A12 LYS 35 HA 0.06 0.04 0.40 -0.75 4.32 4.07 1bc4A12 LYS 35 HB2 0.09 0.10 0.07 -0.04 1.87 2.09 1bc4A12 LYS 35 HB3 0.08 -0.09 0.11 -0.04 1.79 1.85 1bc4A12 LYS 35 HG2 0.05 -0.02 0.05 -0.04 1.46 1.50 1bc4A12 LYS 35 HG3 0.07 -0.02 -0.05 -0.04 1.46 1.42 1bc4A12 LYS 35 HD2 0.07 0.14 0.05 -0.04 1.69 1.91 1bc4A12 LYS 35 HD3 0.04 -0.04 0.06 -0.04 1.68 1.70 1bc4A12 LYS 35 HE2 0.04 -0.03 0.00 -0.04 2.99 2.96 1bc4A12 LYS 35 HE3 0.06 -0.01 -0.05 -0.04 2.99 2.96 1bc4A12 ARG 36 H 0.05 0.13 0.14 -0.55 8.46 8.24 1bc4A12 ARG 36 HA 0.06 0.22 0.79 -0.75 4.34 4.66 1bc4A12 ARG 36 HB2 -0.05 0.09 0.23 -0.04 1.90 2.13 1bc4A12 ARG 36 HB3 0.01 0.01 0.06 -0.04 1.80 1.84 1bc4A12 ARG 36 HG2 -0.01 0.00 -0.07 -0.04 1.67 1.56 1bc4A12 ARG 36 HG3 -0.03 0.03 0.02 -0.04 1.67 1.65 1bc4A12 ARG 36 HD2 0.02 -0.06 0.06 -0.04 3.22 3.20 1bc4A12 ARG 36 HD3 0.01 0.01 0.03 -0.04 3.22 3.23 1bc4A12 VAL 37 H 0.11 0.10 -0.23 -0.55 8.24 7.67 1bc4A12 VAL 37 HA -0.09 0.04 0.62 -0.75 4.13 3.95 1bc4A12 VAL 37 HB -0.07 0.13 -0.15 -0.04 2.12 1.99 1bc4A12 VAL 37 HG13 -0.01 -0.03 0.02 -0.04 0.97 0.90 1bc4A12 VAL 37 HG23 -0.10 0.01 -0.11 -0.04 0.95 0.71 1bc4A12 ASN 38 H 0.03 0.54 0.14 -0.55 8.53 8.69 1bc4A12 ASN 38 HA -0.31 0.17 0.90 -0.75 4.76 4.77 1bc4A12 ASN 38 HB2 -0.36 0.01 0.20 -0.04 2.88 2.69 1bc4A12 ASN 38 HB3 -0.64 0.09 0.06 -0.04 2.79 2.26 1bc4A12 ASN 38 HD21 -0.02 -0.07 -0.18 -0.04 7.03 6.71 1bc4A12 ASN 38 HD22 -0.10 0.20 -0.14 -0.04 7.74 7.65 1bc4A12 THR 39 H -0.27 0.19 -0.04 -0.55 8.28 7.61 1bc4A12 THR 39 HA -0.38 -0.03 0.68 -0.75 4.39 3.91 1bc4A12 THR 39 HB -0.15 0.04 0.13 -0.04 4.32 4.30 1bc4A12 THR 39 HG23 -0.15 0.01 -0.16 -0.04 1.22 0.88 1bc4A12 PHE 40 H -0.44 0.33 0.41 -0.55 8.34 8.08 1bc4A12 PHE 40 HA -0.08 0.27 0.77 -0.75 4.62 4.83 1bc4A12 PHE 40 HB2 -0.06 0.05 0.14 -0.04 3.15 3.23 1bc4A12 PHE 40 HB3 -0.05 -0.04 0.11 -0.04 3.06 3.04 1bc4A12 PHE 40 HD2 -0.09 0.03 -0.10 -0.04 7.28 7.08 1bc4A12 PHE 40 HE2 -0.53 -0.08 -0.06 -0.04 7.38 6.66 1bc4A12 PHE 40 HZ -0.32 -0.04 -0.22 -0.04 7.32 6.70 1bc4A12 ILE 41 H 0.05 0.19 0.06 -0.55 8.25 8.01 1bc4A12 ILE 41 HA -0.09 -0.06 0.99 -0.75 4.18 4.27 1bc4A12 ILE 41 HB -0.37 0.06 0.21 -0.04 1.89 1.75 1bc4A12 ILE 41 HG12 -1.40 -0.07 -0.10 -0.04 1.49 -0.12 1bc4A12 ILE 41 HG13 -0.34 -0.01 -0.16 -0.04 1.21 0.65 1bc4A12 ILE 41 HG23 -0.30 0.02 -0.10 -0.04 0.93 0.51 1bc4A12 ILE 41 HD13 -0.24 0.02 -0.30 -0.04 0.88 0.33 1bc4A12 ILE 42 H 0.00 0.34 0.26 -0.55 8.25 8.31 1bc4A12 ILE 42 HA 0.04 0.05 0.80 -0.75 4.18 4.31 1bc4A12 ILE 42 HB 0.03 -0.02 -0.06 -0.04 1.89 1.80 1bc4A12 ILE 42 HG12 0.03 -0.04 -0.20 -0.04 1.49 1.25 1bc4A12 ILE 42 HG13 0.03 -0.04 -0.10 -0.04 1.21 1.07 1bc4A12 ILE 42 HG23 0.03 -0.02 -0.02 -0.04 0.93 0.88 1bc4A12 ILE 42 HD13 0.02 -0.01 -0.09 -0.04 0.88 0.76 1bc4A12 SER 43 H 0.07 0.27 0.13 -0.55 8.46 8.39 1bc4A12 SER 43 HA 0.10 -0.04 0.36 -0.75 4.49 4.15 1bc4A12 SER 43 HB2 0.18 0.36 0.02 -0.04 3.95 4.47 1bc4A12 SER 43 HB3 0.20 0.04 -0.26 -0.04 3.93 3.87 1bc4A12 SER 44 H 0.12 0.12 0.13 -0.55 8.46 8.28 1bc4A12 SER 44 HA 0.09 0.09 0.49 -0.75 4.49 4.41 1bc4A12 SER 44 HB2 0.08 -0.09 0.11 -0.04 3.95 4.01 1bc4A12 SER 44 HB3 0.07 0.11 0.16 -0.04 3.93 4.22 1bc4A12 ALA 45 H 0.12 0.20 0.25 -0.55 8.40 8.42 1bc4A12 ALA 45 HA 0.30 0.18 0.34 -0.75 4.34 4.41 1bc4A12 ALA 45 HB3 0.24 0.03 0.12 -0.04 1.41 1.77 1bc4A12 THR 46 H 0.12 0.03 -0.40 -0.55 8.28 7.48 1bc4A12 THR 46 HA 0.20 0.17 0.58 -0.75 4.39 4.59 1bc4A12 THR 46 HB 0.02 0.03 0.03 -0.04 4.32 4.36 1bc4A12 THR 46 HG23 0.06 -0.02 -0.01 -0.04 1.22 1.22 1bc4A12 THR 47 H 0.16 0.19 -0.15 -0.55 8.28 7.94 1bc4A12 THR 47 HA 0.19 0.07 0.41 -0.75 4.39 4.31 1bc4A12 THR 47 HB 0.40 0.05 0.01 -0.04 4.32 4.74 1bc4A12 THR 47 HG23 0.12 -0.02 0.05 -0.04 1.22 1.34 1bc4A12 VAL 48 H 0.20 0.33 -0.35 -0.55 8.24 7.87 1bc4A12 VAL 48 HA -0.45 0.05 0.41 -0.75 4.13 3.38 1bc4A12 VAL 48 HB 0.21 0.15 0.01 -0.04 2.12 2.45 1bc4A12 VAL 48 HG13 0.03 -0.01 -0.06 -0.04 0.97 0.90 1bc4A12 VAL 48 HG23 0.17 0.05 -0.11 -0.04 0.95 1.02 1bc4A12 LYS 49 H 0.21 0.15 -0.42 -0.55 8.42 7.81 1bc4A12 LYS 49 HA 0.12 0.03 0.39 -0.75 4.32 4.10 1bc4A12 LYS 49 HB2 0.55 0.05 0.17 -0.04 1.87 2.60 1bc4A12 LYS 49 HB3 0.23 0.09 0.19 -0.04 1.79 2.26 1bc4A12 LYS 49 HG2 0.19 0.04 -0.08 -0.04 1.46 1.56 1bc4A12 LYS 49 HG3 0.42 -0.00 0.06 -0.04 1.46 1.90 1bc4A12 LYS 49 HD2 0.33 -0.04 -0.02 -0.04 1.69 1.91 1bc4A12 LYS 49 HD3 0.15 -0.05 -0.02 -0.04 1.68 1.73 1bc4A12 LYS 49 HE2 0.08 -0.05 -0.05 -0.04 2.99 2.93 1bc4A12 LYS 49 HE3 0.14 0.04 -0.07 -0.04 2.99 3.05 1bc4A12 ALA 50 H 0.12 0.25 -0.69 -0.55 8.40 7.54 1bc4A12 ALA 50 HA 0.08 0.07 0.53 -0.75 4.34 4.27 1bc4A12 ALA 50 HB3 0.12 0.00 0.06 -0.04 1.41 1.55 1bc4A12 ILE 51 H 0.06 0.32 -0.11 -0.55 8.25 7.97 1bc4A12 ILE 51 HA 0.10 0.03 0.43 -0.75 4.18 3.98 1bc4A12 ILE 51 HB 0.18 0.03 0.13 -0.04 1.89 2.19 1bc4A12 ILE 51 HG12 0.18 -0.02 0.09 -0.04 1.49 1.69 1bc4A12 ILE 51 HG13 0.27 -0.06 0.02 -0.04 1.21 1.40 1bc4A12 ILE 51 HG23 -0.29 -0.03 0.02 -0.04 0.93 0.59 1bc4A12 ILE 51 HD13 0.01 -0.01 -0.32 -0.04 0.88 0.52 1bc4A12 CYS 52 H -0.04 0.34 -0.50 -0.55 8.50 7.75 1bc4A12 CYS 52 HA -0.09 0.05 0.44 -0.75 4.58 4.22 1bc4A12 CYS 52 HB2 -0.18 0.06 -0.07 -0.04 2.97 2.74 1bc4A12 CYS 52 HB3 -0.16 0.11 -0.15 -0.04 2.97 2.73 1bc4A12 THR 53 H 0.00 0.34 -0.76 -0.55 8.28 7.31 1bc4A12 THR 53 HA 0.00 0.08 0.64 -0.75 4.39 4.36 1bc4A12 THR 53 HB 0.03 0.02 0.18 -0.04 4.32 4.51 1bc4A12 THR 53 HG23 0.03 -0.04 -0.07 -0.04 1.22 1.10 1bc4A12 GLY 54 H -0.01 0.15 0.07 -0.55 8.43 8.09 1bc4A12 GLY 54 HA2 -0.00 0.11 0.55 -0.51 4.01 4.15 1bc4A12 GLY 54 HA3 -0.02 -0.01 0.20 -0.51 4.01 3.68 1bc4A12 VAL 55 H -0.03 0.23 0.10 -0.55 8.24 7.99 1bc4A12 VAL 55 HA -0.01 0.15 0.47 -0.75 4.13 3.99 1bc4A12 VAL 55 HB -0.02 0.13 -0.33 -0.04 2.12 1.86 1bc4A12 VAL 55 HG13 -0.03 -0.04 -0.07 -0.04 0.97 0.79 1bc4A12 VAL 55 HG23 -0.01 0.02 0.12 -0.04 0.95 1.03 1bc4A12 ILE 56 H -0.02 0.22 0.11 -0.55 8.25 8.02 1bc4A12 ILE 56 HA -0.03 -0.08 0.67 -0.75 4.18 3.98 1bc4A12 ILE 56 HB -0.02 -0.04 0.29 -0.04 1.89 2.08 1bc4A12 ILE 56 HG12 -0.01 -0.01 0.11 -0.04 1.49 1.54 1bc4A12 ILE 56 HG13 -0.02 0.07 -0.07 -0.04 1.21 1.15 1bc4A12 ILE 56 HG23 -0.00 0.02 0.02 -0.04 0.93 0.92 1bc4A12 ILE 56 HD13 -0.01 0.01 0.06 -0.04 0.88 0.90 1bc4A12 ASN 57 H -0.04 0.06 -0.76 -0.55 8.53 7.24 1bc4A12 ASN 57 HA -0.05 0.15 0.57 -0.75 4.76 4.67 1bc4A12 ASN 57 HB2 -0.03 0.17 -0.07 -0.04 2.88 2.90 1bc4A12 ASN 57 HB3 -0.04 -0.06 0.02 -0.04 2.79 2.67 1bc4A12 ASN 57 HD21 -0.05 -0.03 -0.05 -0.04 7.03 6.86 1bc4A12 ASN 57 HD22 -0.08 -0.00 -0.04 -0.04 7.74 7.59 1bc4A12 MET 58 H -0.10 0.35 0.27 -0.55 8.47 8.45 1bc4A12 MET 58 HA -0.07 0.12 0.51 -0.75 4.52 4.34 1bc4A12 MET 58 HB2 -0.06 -0.06 -0.26 -0.04 2.15 1.72 1bc4A12 MET 58 HB3 -0.06 0.03 -0.08 -0.04 2.03 1.88 1bc4A12 MET 58 HG2 -0.04 0.20 0.30 -0.04 2.63 3.04 1bc4A12 MET 58 HG3 -0.04 -0.13 -0.13 -0.04 2.56 2.22 1bc4A12 MET 58 HE3 -0.03 0.01 0.08 -0.04 2.10 2.12 1bc4A12 ASN 59 H -0.05 0.24 0.11 -0.55 8.53 8.28 1bc4A12 ASN 59 HA -0.09 0.16 0.95 -0.75 4.76 5.03 1bc4A12 ASN 59 HB2 -0.04 0.08 0.03 -0.04 2.88 2.91 1bc4A12 ASN 59 HB3 -0.07 0.01 -0.05 -0.04 2.79 2.64 1bc4A12 ASN 59 HD21 -0.01 0.04 -0.04 -0.04 7.03 6.98 1bc4A12 ASN 59 HD22 -0.02 -0.02 0.05 -0.04 7.74 7.72 1bc4A12 VAL 60 H -0.07 0.50 0.23 -0.55 8.24 8.35 1bc4A12 VAL 60 HA -0.00 0.18 0.87 -0.75 4.13 4.42 1bc4A12 VAL 60 HB -0.05 -0.02 -0.14 -0.04 2.12 1.86 1bc4A12 VAL 60 HG13 0.01 0.04 0.03 -0.04 0.97 1.00 1bc4A12 VAL 60 HG23 -0.04 0.01 -0.32 -0.04 0.95 0.55 1bc4A12 LEU 61 H 0.04 0.19 0.13 -0.55 8.37 8.18 1bc4A12 LEU 61 HA 0.10 0.15 1.08 -0.75 4.35 4.93 1bc4A12 LEU 61 HB2 0.12 -0.07 0.15 -0.04 1.64 1.80 1bc4A12 LEU 61 HB3 0.20 0.12 -0.01 -0.04 1.64 1.91 1bc4A12 LEU 61 HG 0.07 0.08 -0.36 -0.04 1.64 1.38 1bc4A12 LEU 61 HD13 0.05 -0.03 -0.01 -0.04 0.93 0.90 1bc4A12 LEU 61 HD23 0.10 0.03 -0.02 -0.04 0.89 0.95 1bc4A12 SER 62 H 0.12 0.23 0.09 -0.55 8.46 8.36 1bc4A12 SER 62 HA 0.15 -0.02 0.38 -0.75 4.49 4.24 1bc4A12 SER 62 HB2 0.19 -0.20 0.19 -0.04 3.95 4.09 1bc4A12 SER 62 HB3 0.33 0.08 0.04 -0.04 3.93 4.34 1bc4A12 THR 63 H -0.01 0.18 0.41 -0.55 8.28 8.31 1bc4A12 THR 63 HA -1.31 0.07 0.54 -0.75 4.39 2.94 1bc4A12 THR 63 HB -0.06 -0.04 0.02 -0.04 4.32 4.19 1bc4A12 THR 63 HG23 0.11 0.01 0.04 -0.04 1.22 1.33 1bc4A12 THR 64 H -0.05 0.05 0.07 -0.55 8.28 7.80 1bc4A12 THR 64 HA -0.16 -0.01 0.42 -0.75 4.39 3.88 1bc4A12 THR 64 HB -0.37 0.00 0.11 -0.04 4.32 4.02 1bc4A12 THR 64 HG23 -0.30 0.02 -0.08 -0.04 1.22 0.82 1bc4A12 ARG 65 H -0.14 0.09 0.23 -0.55 8.46 8.09 1bc4A12 ARG 65 HA -0.05 0.12 0.23 -0.75 4.34 3.88 1bc4A12 ARG 65 HB2 -0.01 -0.22 0.15 -0.04 1.90 1.77 1bc4A12 ARG 65 HB3 -0.01 0.08 0.17 -0.04 1.80 2.00 1bc4A12 ARG 65 HG2 -0.13 -0.02 0.13 -0.04 1.67 1.61 1bc4A12 ARG 65 HG3 -0.08 -0.00 0.13 -0.04 1.67 1.67 1bc4A12 ARG 65 HD2 -0.01 -0.02 0.06 -0.04 3.22 3.20 1bc4A12 ARG 65 HD3 -0.02 0.03 0.09 -0.04 3.22 3.28 1bc4A12 PHE 66 H 0.15 0.48 0.24 -0.55 8.34 8.67 1bc4A12 PHE 66 HA 0.03 0.12 0.69 -0.75 4.62 4.71 1bc4A12 PHE 66 HB2 0.07 0.02 0.12 -0.04 3.15 3.32 1bc4A12 PHE 66 HB3 0.07 0.01 0.13 -0.04 3.06 3.23 1bc4A12 PHE 66 HD2 0.07 0.00 -0.05 -0.04 7.28 7.26 1bc4A12 PHE 66 HE2 0.05 -0.14 -0.17 -0.04 7.38 7.08 1bc4A12 PHE 66 HZ 0.05 -0.02 -0.01 -0.04 7.32 7.30 1bc4A12 GLN 67 H 0.01 0.06 -0.61 -0.55 8.47 7.39 1bc4A12 GLN 67 HA 0.03 0.08 0.39 -0.75 4.36 4.10 1bc4A12 GLN 67 HB2 0.01 -0.06 0.04 -0.04 2.15 2.10 1bc4A12 GLN 67 HB3 0.04 0.22 0.09 -0.04 2.02 2.33 1bc4A12 GLN 67 HG2 0.02 -0.00 -0.12 -0.04 2.40 2.26 1bc4A12 GLN 67 HG3 0.02 0.07 -0.02 -0.04 2.39 2.42 1bc4A12 GLN 67 HE21 0.02 0.02 -0.07 -0.04 6.97 6.89 1bc4A12 GLN 67 HE22 0.01 -0.03 -0.05 -0.04 7.69 7.58 1bc4A12 LEU 68 H 0.02 0.29 0.03 -0.55 8.37 8.16 1bc4A12 LEU 68 HA -0.03 0.10 0.97 -0.75 4.35 4.64 1bc4A12 LEU 68 HB2 -0.06 0.09 -0.04 -0.04 1.64 1.58 1bc4A12 LEU 68 HB3 -0.06 0.02 -0.04 -0.04 1.64 1.51 1bc4A12 LEU 68 HG 0.02 -0.05 -0.17 -0.04 1.64 1.39 1bc4A12 LEU 68 HD13 -0.00 -0.00 -0.09 -0.04 0.93 0.79 1bc4A12 LEU 68 HD23 -0.02 -0.00 -0.09 -0.04 0.89 0.74 1bc4A12 ASN 69 H -0.01 0.59 0.12 -0.55 8.53 8.68 1bc4A12 ASN 69 HA 0.02 0.12 0.84 -0.75 4.76 4.99 1bc4A12 ASN 69 HB2 0.06 -0.01 -0.12 -0.04 2.88 2.76 1bc4A12 ASN 69 HB3 0.16 -0.01 0.06 -0.04 2.79 2.96 1bc4A12 ASN 69 HD21 0.04 0.02 -0.10 -0.04 7.03 6.94 1bc4A12 ASN 69 HD22 0.04 -0.04 -0.11 -0.04 7.74 7.59 1bc4A12 THR 70 H -0.03 0.49 0.16 -0.55 8.28 8.35 1bc4A12 THR 70 HA -0.21 0.09 0.95 -0.75 4.39 4.46 1bc4A12 THR 70 HB -0.07 0.02 0.11 -0.04 4.32 4.34 1bc4A12 THR 70 HG23 -0.13 -0.01 -0.20 -0.04 1.22 0.83 1bc4A12 CYS 71 H -0.31 0.49 0.20 -0.55 8.50 8.33 1bc4A12 CYS 71 HA 0.01 0.37 0.83 -0.75 4.58 5.05 1bc4A12 CYS 71 HB2 0.05 0.08 0.17 -0.04 2.97 3.23 1bc4A12 CYS 71 HB3 0.27 -0.07 -0.14 -0.04 2.97 2.99 1bc4A12 THR 72 H -0.12 0.50 0.19 -0.55 8.28 8.30 1bc4A12 THR 72 HA -0.37 0.04 0.93 -0.75 4.39 4.23 1bc4A12 THR 72 HB -0.18 0.00 -0.01 -0.04 4.32 4.10 1bc4A12 THR 72 HG23 -0.17 0.04 0.05 -0.04 1.22 1.10 1bc4A12 ARG 73 H -0.73 0.31 0.01 -0.55 8.46 7.50 1bc4A12 ARG 73 HA -0.73 0.28 0.46 -0.75 4.34 3.60 1bc4A12 ARG 73 HB2 -0.41 -0.10 0.07 -0.04 1.90 1.41 1bc4A12 ARG 73 HB3 -0.21 0.02 0.27 -0.04 1.80 1.83 1bc4A12 ARG 73 HG2 -0.09 0.15 -0.03 -0.04 1.67 1.66 1bc4A12 ARG 73 HG3 0.10 -0.09 -0.05 -0.04 1.67 1.60 1bc4A12 ARG 73 HD2 0.04 -0.00 0.01 -0.04 3.22 3.22 1bc4A12 ARG 73 HD3 -0.05 -0.00 0.04 -0.04 3.22 3.17 1bc4A12 THR 74 H -0.17 0.38 0.25 -0.55 8.28 8.19 1bc4A12 THR 74 HA -0.10 0.13 0.77 -0.75 4.39 4.44 1bc4A12 THR 74 HB -0.06 -0.08 0.20 -0.04 4.32 4.34 1bc4A12 THR 74 HG23 -0.10 0.03 -0.02 -0.04 1.22 1.09 1bc4A12 SER 75 H -0.04 0.21 0.20 -0.55 8.46 8.28 1bc4A12 SER 75 HA -0.02 0.11 0.63 -0.75 4.49 4.46 1bc4A12 SER 75 HB2 -0.03 0.08 -0.18 -0.04 3.95 3.78 1bc4A12 SER 75 HB3 -0.02 -0.02 -0.04 -0.04 3.93 3.81 1bc4A12 ILE 76 H -0.01 0.05 0.06 -0.55 8.25 7.81 1bc4A12 ILE 76 HA -0.00 -0.05 0.37 -0.75 4.18 3.75 1bc4A12 ILE 76 HB -0.01 0.24 0.12 -0.04 1.89 2.20 1bc4A12 ILE 76 HG12 -0.01 -0.12 -0.50 -0.04 1.49 0.82 1bc4A12 ILE 76 HG13 -0.01 0.03 -0.10 -0.04 1.21 1.09 1bc4A12 ILE 76 HG23 -0.00 -0.00 0.03 -0.04 0.93 0.92 1bc4A12 ILE 76 HD13 -0.01 -0.00 0.02 -0.04 0.88 0.86 1bc4A12 THR 77 H 0.00 0.05 0.10 -0.55 8.28 7.88 1bc4A12 THR 77 HA 0.01 0.02 0.33 -0.75 4.39 4.00 1bc4A12 THR 77 HB 0.01 0.24 0.00 -0.04 4.32 4.53 1bc4A12 THR 77 HG23 0.01 -0.01 -0.01 -0.04 1.22 1.17 1bc4A12 PRO 78 HA 0.02 0.05 0.37 -0.51 4.44 4.37 1bc4A12 PRO 78 HB2 0.01 0.05 -0.08 -0.04 2.28 2.22 1bc4A12 PRO 78 HB3 0.01 0.00 0.01 -0.04 2.02 2.01 1bc4A12 PRO 78 HG2 0.01 0.08 0.04 -0.04 2.03 2.11 1bc4A12 PRO 78 HG3 0.01 0.01 0.02 -0.04 2.03 2.03 1bc4A12 PRO 78 HD2 0.01 0.12 0.15 -0.04 3.68 3.92 1bc4A12 PRO 78 HD3 0.01 -0.05 0.07 -0.04 3.65 3.63 1bc4A12 ARG 79 H 0.04 -0.04 -0.05 -0.55 8.46 7.86 1bc4A12 ARG 79 HA 0.02 0.14 0.62 -0.75 4.34 4.36 1bc4A12 ARG 79 HB2 0.05 -0.08 -0.61 -0.04 1.90 1.21 1bc4A12 ARG 79 HB3 0.02 0.09 -0.12 -0.04 1.80 1.74 1bc4A12 ARG 79 HG2 0.02 -0.02 -0.07 -0.04 1.67 1.57 1bc4A12 ARG 79 HG3 0.04 0.02 -0.20 -0.04 1.67 1.49 1bc4A12 ARG 79 HD2 0.04 0.14 -0.11 -0.04 3.22 3.25 1bc4A12 ARG 79 HD3 0.02 -0.03 -0.04 -0.04 3.22 3.13 1bc4A12 PRO 80 HA 0.03 -0.12 0.23 -0.51 4.44 4.07 1bc4A12 PRO 80 HB2 0.03 0.04 -0.00 -0.04 2.28 2.31 1bc4A12 PRO 80 HB3 0.02 0.02 0.04 -0.04 2.02 2.06 1bc4A12 PRO 80 HG2 0.02 0.04 -0.03 -0.04 2.03 2.02 1bc4A12 PRO 80 HG3 0.02 0.03 0.03 -0.04 2.03 2.06 1bc4A12 PRO 80 HD2 0.01 0.11 0.20 -0.04 3.68 3.97 1bc4A12 PRO 80 HD3 0.01 0.10 0.17 -0.04 3.65 3.90 1bc4A12 CYS 81 H 0.06 0.09 0.10 -0.55 8.50 8.20 1bc4A12 CYS 81 HA 0.17 0.07 0.28 -0.75 4.58 4.34 1bc4A12 CYS 81 HB2 0.05 -0.05 -0.47 -0.04 2.97 2.45 1bc4A12 CYS 81 HB3 0.03 0.04 0.31 -0.04 2.97 3.31 1bc4A12 PRO 82 HA 0.12 0.08 0.44 -0.51 4.44 4.56 1bc4A12 PRO 82 HB2 0.03 0.03 -0.05 -0.04 2.28 2.25 1bc4A12 PRO 82 HB3 0.04 0.28 0.10 -0.04 2.02 2.40 1bc4A12 PRO 82 HG2 0.01 0.01 -0.14 -0.04 2.03 1.87 1bc4A12 PRO 82 HG3 0.02 0.05 -0.19 -0.04 2.03 1.87 1bc4A12 PRO 82 HD2 0.06 0.14 0.13 -0.04 3.68 3.97 1bc4A12 PRO 82 HD3 0.06 -0.26 0.14 -0.04 3.65 3.54 1bc4A12 TYR 83 H 0.22 0.16 0.14 -0.55 8.29 8.26 1bc4A12 TYR 83 HA -0.02 0.27 0.66 -0.75 4.56 4.71 1bc4A12 TYR 83 HB2 0.01 -0.03 -0.08 -0.04 3.06 2.92 1bc4A12 TYR 83 HB3 -0.01 -0.06 -0.31 -0.04 2.98 2.55 1bc4A12 TYR 83 HD2 -0.05 -0.04 -0.77 -0.04 7.15 6.25 1bc4A12 TYR 83 HE2 -0.09 -0.07 -0.15 -0.04 6.85 6.51 1bc4A12 SER 84 H -0.09 0.51 0.18 -0.55 8.46 8.52 1bc4A12 SER 84 HA 0.02 0.11 0.87 -0.75 4.49 4.74 1bc4A12 SER 84 HB2 -0.02 0.04 0.04 -0.04 3.95 3.97 1bc4A12 SER 84 HB3 -0.02 0.01 0.02 -0.04 3.93 3.89 1bc4A12 SER 85 H 0.03 0.13 0.16 -0.55 8.46 8.23 1bc4A12 SER 85 HA 0.03 0.27 0.77 -0.75 4.49 4.80 1bc4A12 SER 85 HB2 0.05 0.02 -0.11 -0.04 3.95 3.87 1bc4A12 SER 85 HB3 0.07 -0.07 -0.06 -0.04 3.93 3.83 1bc4A12 ARG 86 H 0.00 0.43 0.19 -0.55 8.46 8.52 1bc4A12 ARG 86 HA 0.00 0.05 0.67 -0.75 4.34 4.31 1bc4A12 ARG 86 HB2 -0.02 0.03 -0.24 -0.04 1.90 1.63 1bc4A12 ARG 86 HB3 -0.02 -0.02 0.04 -0.04 1.80 1.77 1bc4A12 ARG 86 HG2 -0.01 0.04 -0.09 -0.04 1.67 1.56 1bc4A12 ARG 86 HG3 -0.00 -0.01 0.14 -0.04 1.67 1.75 1bc4A12 ARG 86 HD2 -0.01 0.01 -0.01 -0.04 3.22 3.16 1bc4A12 ARG 86 HD3 -0.02 -0.02 -0.04 -0.04 3.22 3.10 1bc4A12 THR 87 H 0.01 0.14 0.17 -0.55 8.28 8.05 1bc4A12 THR 87 HA 0.01 0.33 1.05 -0.75 4.39 5.02 1bc4A12 THR 87 HB 0.01 -0.05 0.05 -0.04 4.32 4.29 1bc4A12 THR 87 HG23 0.02 -0.01 -0.01 -0.04 1.22 1.17 1bc4A12 GLU 88 H 0.01 0.50 0.29 -0.55 8.60 8.85 1bc4A12 GLU 88 HA 0.01 0.05 0.40 -0.75 4.29 4.00 1bc4A12 GLU 88 HB2 0.01 -0.16 0.21 -0.04 2.09 2.11 1bc4A12 GLU 88 HB3 0.01 0.22 -0.05 -0.04 1.99 2.12 1bc4A12 GLU 88 HG2 0.00 -0.02 -0.30 -0.04 2.34 1.98 1bc4A12 GLU 88 HG3 0.02 0.21 -0.23 -0.04 2.34 2.30 1bc4A12 THR 89 H 0.03 0.12 0.16 -0.55 8.28 8.04 1bc4A12 THR 89 HA 0.03 -0.00 0.44 -0.75 4.39 4.10 1bc4A12 THR 89 HB 0.07 0.02 0.12 -0.04 4.32 4.48 1bc4A12 THR 89 HG23 0.10 -0.02 -0.02 -0.04 1.22 1.24 1bc4A12 ASN 90 H 0.05 0.00 0.07 -0.55 8.53 8.10 1bc4A12 ASN 90 HA 0.08 0.23 0.78 -0.75 4.76 5.09 1bc4A12 ASN 90 HB2 0.06 0.01 -0.55 -0.04 2.88 2.36 1bc4A12 ASN 90 HB3 0.17 -0.26 -0.13 -0.04 2.79 2.52 1bc4A12 ASN 90 HD21 0.03 0.00 -0.12 -0.04 7.03 6.90 1bc4A12 ASN 90 HD22 -0.02 0.03 -0.22 -0.04 7.74 7.49 1bc4A12 TYR 91 H 0.18 0.25 -0.10 -0.55 8.29 8.08 1bc4A12 TYR 91 HA 0.12 0.46 0.84 -0.75 4.56 5.22 1bc4A12 TYR 91 HB2 0.04 -0.09 0.02 -0.04 3.06 2.99 1bc4A12 TYR 91 HB3 0.05 -0.09 0.18 -0.04 2.98 3.08 1bc4A12 TYR 91 HD2 0.05 -0.05 -0.12 -0.04 7.15 6.98 1bc4A12 TYR 91 HE2 0.04 -0.03 -0.07 -0.04 6.85 6.75 1bc4A12 ILE 92 H 0.17 0.37 0.10 -0.55 8.25 8.33 1bc4A12 ILE 92 HA 0.18 0.07 0.50 -0.75 4.18 4.18 1bc4A12 ILE 92 HB 0.15 0.23 0.05 -0.04 1.89 2.28 1bc4A12 ILE 92 HG12 0.17 -0.02 -0.27 -0.04 1.49 1.34 1bc4A12 ILE 92 HG13 0.26 -0.10 -0.18 -0.04 1.21 1.15 1bc4A12 ILE 92 HG23 0.05 -0.07 -0.30 -0.04 0.93 0.57 1bc4A12 ILE 92 HD13 0.11 0.01 -0.16 -0.04 0.88 0.80 1bc4A12 CYS 93 H 0.20 0.55 -0.11 -0.55 8.50 8.59 1bc4A12 CYS 93 HA 0.15 0.07 1.04 -0.75 4.58 5.08 1bc4A12 CYS 93 HB2 0.12 0.27 -0.14 -0.04 2.97 3.18 1bc4A12 CYS 93 HB3 0.13 -0.15 -0.00 -0.04 2.97 2.91 1bc4A12 VAL 94 H 0.05 0.37 0.24 -0.55 8.24 8.35 1bc4A12 VAL 94 HA -0.47 0.03 1.00 -0.75 4.13 3.94 1bc4A12 VAL 94 HB -0.08 -0.02 -0.12 -0.04 2.12 1.86 1bc4A12 VAL 94 HG13 -0.17 -0.00 -0.31 -0.04 0.97 0.44 1bc4A12 VAL 94 HG23 -1.38 0.05 0.06 -0.04 0.95 -0.37 1bc4A12 LYS 95 H -0.53 0.46 0.33 -0.55 8.42 8.14 1bc4A12 LYS 95 HA -0.16 0.12 0.97 -0.75 4.32 4.50 1bc4A12 LYS 95 HB2 -0.07 0.08 -0.04 -0.04 1.87 1.81 1bc4A12 LYS 95 HB3 -0.32 -0.01 0.02 -0.04 1.79 1.44 1bc4A12 LYS 95 HG2 -0.14 0.07 0.11 -0.04 1.46 1.47 1bc4A12 LYS 95 HG3 -0.10 -0.07 -0.35 -0.04 1.46 0.90 1bc4A12 LYS 95 HD2 -0.27 -0.05 -0.12 -0.04 1.69 1.21 1bc4A12 LYS 95 HD3 -0.29 0.03 -0.02 -0.04 1.68 1.36 1bc4A12 LYS 95 HE2 -0.08 0.02 -0.08 -0.04 2.99 2.82 1bc4A12 LYS 95 HE3 -0.08 0.00 -0.09 -0.04 2.99 2.78 1bc4A12 CYS 96 H -0.13 0.36 0.06 -0.55 8.50 8.24 1bc4A12 CYS 96 HA -0.29 0.18 0.76 -0.75 4.58 4.49 1bc4A12 CYS 96 HB2 -0.10 -0.17 -0.06 -0.04 2.97 2.61 1bc4A12 CYS 96 HB3 -0.14 0.23 -0.19 -0.04 2.97 2.82 1bc4A12 GLU 97 H -0.39 0.55 0.22 -0.55 8.60 8.44 1bc4A12 GLU 97 HA -0.05 0.17 0.50 -0.75 4.29 4.15 1bc4A12 GLU 97 HB2 0.24 0.03 -0.07 -0.04 2.09 2.24 1bc4A12 GLU 97 HB3 -0.45 -0.01 0.06 -0.04 1.99 1.54 1bc4A12 GLU 97 HG2 -0.13 -0.01 -0.13 -0.04 2.34 2.03 1bc4A12 GLU 97 HG3 -0.04 0.07 0.14 -0.04 2.34 2.48 1bc4A12 ASN 98 H -0.06 0.25 0.17 -0.55 8.53 8.35 1bc4A12 ASN 98 HA -0.00 0.02 0.36 -0.75 4.76 4.39 1bc4A12 ASN 98 HB2 -0.07 0.10 -0.33 -0.04 2.88 2.53 1bc4A12 ASN 98 HB3 0.10 0.00 0.26 -0.04 2.79 3.12 1bc4A12 ASN 98 HD21 -0.05 -0.01 -0.08 -0.04 7.03 6.85 1bc4A12 ASN 98 HD22 0.00 0.02 0.02 -0.04 7.74 7.74 1bc4A12 GLN 99 H -0.06 0.00 -0.51 -0.55 8.47 7.36 1bc4A12 GLN 99 HA -0.06 0.08 0.18 -0.75 4.36 3.80 1bc4A12 GLN 99 HB2 0.02 0.00 0.11 -0.04 2.15 2.24 1bc4A12 GLN 99 HB3 0.01 -0.08 -0.14 -0.04 2.02 1.77 1bc4A12 GLN 99 HG2 0.05 -0.14 -0.68 -0.04 2.40 1.59 1bc4A12 GLN 99 HG3 0.11 0.16 -0.04 -0.04 2.39 2.58 1bc4A12 GLN 99 HE21 0.04 -0.05 -0.14 -0.04 6.97 6.78 1bc4A12 GLN 99 HE22 0.04 -0.02 -0.08 -0.04 7.69 7.59 1bc4A12 TYR 100 H -0.17 0.37 -0.73 -0.55 8.29 7.20 1bc4A12 TYR 100 HA -0.23 0.24 0.86 -0.75 4.56 4.67 1bc4A12 TYR 100 HB2 -0.30 -0.02 0.02 -0.04 3.06 2.73 1bc4A12 TYR 100 HB3 -0.10 0.06 0.01 -0.04 2.98 2.92 1bc4A12 TYR 100 HD2 -1.09 0.05 -0.14 -0.04 7.15 5.93 1bc4A12 TYR 100 HE2 -1.50 0.03 -0.14 -0.04 6.85 5.20 1bc4A12 PRO 101 HA -0.65 0.30 0.55 -0.51 4.44 4.13 1bc4A12 PRO 101 HB2 -0.57 0.01 0.08 -0.04 2.28 1.76 1bc4A12 PRO 101 HB3 -0.52 -0.02 0.04 -0.04 2.02 1.48 1bc4A12 PRO 101 HG2 -0.36 0.01 0.02 -0.04 2.03 1.66 1bc4A12 PRO 101 HG3 -0.15 0.05 -0.12 -0.04 2.03 1.78 1bc4A12 PRO 101 HD2 -0.30 0.06 0.12 -0.04 3.68 3.51 1bc4A12 PRO 101 HD3 -0.19 0.20 0.10 -0.04 3.65 3.72 1bc4A12 VAL 102 H -1.07 0.19 0.52 -0.55 8.24 7.33 1bc4A12 VAL 102 HA -1.55 0.07 0.49 -0.75 4.13 2.39 1bc4A12 VAL 102 HB -1.50 -0.07 0.08 -0.04 2.12 0.59 1bc4A12 VAL 102 HG13 -0.53 -0.02 -0.04 -0.04 0.97 0.34 1bc4A12 VAL 102 HG23 -1.37 0.00 -0.04 -0.04 0.95 -0.50 1bc4A12 HIS 103 H -0.57 0.25 0.03 -0.55 8.41 7.58 1bc4A12 HIS 103 HA -0.02 0.19 0.81 -0.75 4.63 4.86 1bc4A12 HIS 103 HB2 -0.11 0.01 -0.15 -0.04 3.26 2.98 1bc4A12 HIS 103 HB3 -0.08 0.05 -0.00 -0.04 3.20 3.13 1bc4A12 HIS 103 HD2 -0.11 0.05 -0.12 -0.04 6.97 6.74 1bc4A12 HIS 103 HE1 -0.25 -0.03 -0.58 -0.04 7.75 6.84 1bc4A12 PHE 104 H 0.22 0.22 0.09 -0.55 8.34 8.31 1bc4A12 PHE 104 HA 0.04 0.05 1.08 -0.75 4.62 5.03 1bc4A12 PHE 104 HB2 0.11 0.00 -0.02 -0.04 3.15 3.20 1bc4A12 PHE 104 HB3 0.06 0.03 -0.06 -0.04 3.06 3.05 1bc4A12 PHE 104 HD2 0.03 0.07 0.04 -0.04 7.28 7.38 1bc4A12 PHE 104 HE2 -0.53 -0.03 -0.26 -0.04 7.38 6.52 1bc4A12 PHE 104 HZ -0.45 -0.01 -0.10 -0.04 7.32 6.71 1bc4A12 ALA 105 H 0.22 0.28 0.18 -0.55 8.40 8.53 1bc4A12 ALA 105 HA 0.09 0.03 0.46 -0.75 4.34 4.17 1bc4A12 ALA 105 HB3 0.08 0.02 -0.08 -0.04 1.41 1.40 1bc4A12 GLY 106 H 0.30 0.34 0.09 -0.55 8.43 8.62 1bc4A12 GLY 106 HA2 0.05 -0.00 0.20 -0.51 4.01 3.75 1bc4A12 GLY 106 HA3 0.07 0.13 0.87 -0.51 4.01 4.57 1bc4A12 ILE 107 H 0.04 0.13 0.06 -0.55 8.25 7.93 1bc4A12 ILE 107 HA 0.05 0.07 0.38 -0.75 4.18 3.93 1bc4A12 ILE 107 HB 0.02 0.01 0.11 -0.04 1.89 1.98 1bc4A12 ILE 107 HG12 0.03 -0.12 0.05 -0.04 1.49 1.40 1bc4A12 ILE 107 HG13 0.03 0.02 0.17 -0.04 1.21 1.39 1bc4A12 ILE 107 HG23 0.03 -0.01 -0.11 -0.04 0.93 0.79 1bc4A12 ILE 107 HD13 0.00 0.01 0.02 -0.04 0.88 0.88 1bc4A12 GLY 108 H 0.09 0.19 0.20 -0.55 8.43 8.37 1bc4A12 GLY 108 HA2 0.23 -0.09 -0.09 -0.51 4.01 3.55 1bc4A12 GLY 108 HA3 0.16 0.04 0.11 -0.51 4.01 3.81 1bc4A12 ARG 109 H 0.03 0.00 -0.25 -0.55 8.46 7.69 1bc4A12 ARG 109 HA 0.02 -0.00 0.34 -0.75 4.34 3.94 1bc4A12 ARG 109 HB2 0.01 -0.08 0.05 -0.04 1.90 1.84 1bc4A12 ARG 109 HB3 0.01 0.09 -0.04 -0.04 1.80 1.82 1bc4A12 ARG 109 HG2 -0.03 -0.06 -0.02 -0.04 1.67 1.52 1bc4A12 ARG 109 HG3 -0.01 -0.01 -0.01 -0.04 1.67 1.59 1bc4A12 ARG 109 HD2 0.00 0.09 -0.00 -0.04 3.22 3.26 1bc4A12 ARG 109 HD3 -0.02 -0.03 -0.04 -0.04 3.22 3.09 1bc4A12 CYS 110 H 0.05 0.09 0.22 -0.55 8.50 8.31 1bc4A12 CYS 110 HA 0.05 0.09 0.25 -0.75 4.58 4.21 1bc4A12 CYS 110 HB2 0.03 -0.08 0.01 -0.04 2.97 2.88 1bc4A12 CYS 110 HB3 0.02 0.04 -0.00 -0.04 2.97 2.99 1bc4A12 PRO 111 HA 0.01 0.14 0.25 -0.51 4.44 4.33 1bc4A12 PRO 111 HB2 0.01 -0.00 0.05 -0.04 2.28 2.29 1bc4A12 PRO 111 HB3 0.01 0.05 0.04 -0.04 2.02 2.08 1bc4A12 PRO 111 HG2 0.01 -0.00 0.04 -0.04 2.03 2.03 1bc4A12 PRO 111 HG3 0.02 0.10 0.05 -0.04 2.03 2.16 1bc4A12 PRO 111 HD2 0.02 0.05 0.09 -0.04 3.68 3.80 1bc4A12 PRO 111 HD3 0.04 0.19 0.08 -0.04 3.65 3.92