============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 10 0.840 -4.643 -0.005 3.222 -99.200 -91.000 PHE 14 1.000 -5.331 2.083 7.251 -99.200 -91.000 TRP 33 1.040 0.214 -8.232 -5.138 -99.200 -91.000 TRP6 33 1.020 -1.430 -6.551 -5.090 -99.200 -91.000 HIS 35 0.900 1.248 -16.896 0.304 -99.200 -91.000 PHE 41 1.000 6.553 2.180 -0.885 -99.200 -91.000 TYR 51 0.840 -2.510 6.056 -6.135 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a63A12 MET 1 HA -0.01 -0.09 0.22 -0.75 4.52 3.89 2a63A12 MET 1 HB2 -0.00 -0.01 0.04 -0.04 2.15 2.14 2a63A12 MET 1 HB3 0.00 -0.02 0.01 -0.04 2.03 1.98 2a63A12 MET 1 HG2 0.00 0.02 -0.23 -0.04 2.63 2.38 2a63A12 MET 1 HG3 -0.00 -0.04 0.04 -0.04 2.56 2.51 2a63A12 MET 1 HE3 0.01 0.00 -0.01 -0.04 2.10 2.06 2a63A12 GLU 2 H -0.01 0.11 0.12 -0.55 8.60 8.27 2a63A12 GLU 2 HA -0.00 0.25 0.93 -0.75 4.29 4.71 2a63A12 GLU 2 HB2 -0.03 0.02 0.07 -0.04 2.09 2.12 2a63A12 GLU 2 HB3 -0.03 -0.13 -0.00 -0.04 1.99 1.78 2a63A12 GLU 2 HG2 0.01 -0.04 0.01 -0.04 2.34 2.28 2a63A12 GLU 2 HG3 0.00 0.13 -0.03 -0.04 2.34 2.41 2a63A12 GLN 3 H -0.02 0.19 0.10 -0.55 8.47 8.20 2a63A12 GLN 3 HA 0.01 0.24 0.80 -0.75 4.36 4.66 2a63A12 GLN 3 HB2 -0.02 0.11 0.18 -0.04 2.15 2.38 2a63A12 GLN 3 HB3 -0.03 -0.25 0.41 -0.04 2.02 2.10 2a63A12 GLN 3 HG2 0.02 0.05 -0.05 -0.04 2.40 2.38 2a63A12 GLN 3 HG3 0.01 0.07 0.03 -0.04 2.39 2.45 2a63A12 GLN 3 HE21 0.01 0.05 0.02 -0.04 6.97 7.00 2a63A12 GLN 3 HE22 0.06 -0.02 0.02 -0.04 7.69 7.71 2a63A12 ARG 4 H -0.03 0.16 -0.54 -0.55 8.46 7.50 2a63A12 ARG 4 HA -0.03 0.14 0.21 -0.75 4.34 3.91 2a63A12 ARG 4 HB2 -0.08 0.01 -0.02 -0.04 1.90 1.77 2a63A12 ARG 4 HB3 -0.07 -0.02 -0.06 -0.04 1.80 1.62 2a63A12 ARG 4 HG2 -0.08 -0.06 -0.06 -0.04 1.67 1.43 2a63A12 ARG 4 HG3 -0.15 0.03 0.07 -0.04 1.67 1.58 2a63A12 ARG 4 HD2 -0.26 0.02 -0.02 -0.04 3.22 2.93 2a63A12 ARG 4 HD3 -0.44 0.01 -0.04 -0.04 3.22 2.71 2a63A12 ILE 5 H 0.07 0.67 0.26 -0.55 8.25 8.69 2a63A12 ILE 5 HA 0.18 0.10 0.52 -0.75 4.18 4.23 2a63A12 ILE 5 HB 0.19 0.02 0.04 -0.04 1.89 2.09 2a63A12 ILE 5 HG12 0.13 -0.01 -0.02 -0.04 1.49 1.55 2a63A12 ILE 5 HG13 0.09 0.06 -0.09 -0.04 1.21 1.23 2a63A12 ILE 5 HG23 0.17 0.01 0.08 -0.04 0.93 1.15 2a63A12 ILE 5 HD13 0.16 0.01 0.05 -0.04 0.88 1.07 2a63A12 THR 6 H 0.12 0.11 0.20 -0.55 8.28 8.16 2a63A12 THR 6 HA -0.33 0.43 0.80 -0.75 4.39 4.53 2a63A12 THR 6 HB -0.08 -0.21 0.08 -0.04 4.32 4.07 2a63A12 THR 6 HG23 -0.31 0.07 0.09 -0.04 1.22 1.03 2a63A12 LEU 7 H -0.21 0.56 0.24 -0.55 8.37 8.41 2a63A12 LEU 7 HA 0.03 0.08 0.27 -0.75 4.35 3.97 2a63A12 LEU 7 HB2 -0.12 0.05 0.00 -0.04 1.64 1.53 2a63A12 LEU 7 HB3 -0.05 0.05 0.05 -0.04 1.64 1.65 2a63A12 LEU 7 HG 0.15 -0.05 -0.17 -0.04 1.64 1.53 2a63A12 LEU 7 HD13 0.18 -0.00 -0.09 -0.04 0.93 0.97 2a63A12 LEU 7 HD23 0.21 0.04 -0.10 -0.04 0.89 1.01 2a63A12 LYS 8 H -0.03 0.13 -0.21 -0.55 8.42 7.76 2a63A12 LYS 8 HA 0.05 0.11 0.38 -0.75 4.32 4.11 2a63A12 LYS 8 HB2 0.00 0.06 0.05 -0.04 1.87 1.94 2a63A12 LYS 8 HB3 0.00 -0.02 0.01 -0.04 1.79 1.74 2a63A12 LYS 8 HG2 0.02 -0.01 -0.13 -0.04 1.46 1.31 2a63A12 LYS 8 HG3 0.03 0.02 0.04 -0.04 1.46 1.50 2a63A12 LYS 8 HD2 0.01 0.04 -0.01 -0.04 1.69 1.69 2a63A12 LYS 8 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.60 2a63A12 LYS 8 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 2a63A12 LYS 8 HE3 0.02 0.05 -0.01 -0.04 2.99 3.01 2a63A12 ASP 9 H 0.05 0.07 -0.33 -0.55 8.40 7.64 2a63A12 ASP 9 HA 0.05 0.13 0.47 -0.75 4.63 4.52 2a63A12 ASP 9 HB2 0.10 0.01 0.20 -0.04 2.71 2.98 2a63A12 ASP 9 HB3 0.09 0.05 -0.00 -0.04 2.70 2.79 2a63A12 TYR 10 H 0.23 0.71 -0.01 -0.55 8.29 8.67 2a63A12 TYR 10 HA 0.37 0.01 0.36 -0.75 4.56 4.54 2a63A12 TYR 10 HB2 0.08 0.01 -0.02 -0.04 3.06 3.09 2a63A12 TYR 10 HB3 0.08 0.04 -0.06 -0.04 2.98 3.00 2a63A12 TYR 10 HD2 -0.02 0.03 -0.29 -0.04 7.15 6.83 2a63A12 TYR 10 HE2 -0.24 0.00 -0.14 -0.04 6.85 6.44 2a63A12 ALA 11 H 0.21 0.38 -0.54 -0.55 8.40 7.90 2a63A12 ALA 11 HA 0.22 0.12 0.03 -0.75 4.34 3.96 2a63A12 ALA 11 HB3 0.11 0.02 -0.01 -0.04 1.41 1.49 2a63A12 MET 12 H 0.07 0.47 -0.14 -0.55 8.47 8.32 2a63A12 MET 12 HA 0.01 0.02 0.48 -0.75 4.52 4.27 2a63A12 MET 12 HB2 0.02 0.23 0.20 -0.04 2.15 2.56 2a63A12 MET 12 HB3 -0.01 0.00 -0.02 -0.04 2.03 1.97 2a63A12 MET 12 HG2 0.00 -0.02 0.08 -0.04 2.63 2.65 2a63A12 MET 12 HG3 0.02 -0.02 0.03 -0.04 2.56 2.55 2a63A12 MET 12 HE3 0.01 0.01 -0.01 -0.04 2.10 2.07 2a63A12 ARG 13 H -0.00 0.40 -0.37 -0.55 8.46 7.94 2a63A12 ARG 13 HA -0.18 0.11 0.69 -0.75 4.34 4.21 2a63A12 ARG 13 HB2 -0.09 0.04 0.06 -0.04 1.90 1.86 2a63A12 ARG 13 HB3 -0.18 -0.13 0.09 -0.04 1.80 1.54 2a63A12 ARG 13 HG2 -0.33 -0.05 -0.06 -0.04 1.67 1.19 2a63A12 ARG 13 HG3 -0.78 0.01 -0.15 -0.04 1.67 0.71 2a63A12 ARG 13 HD2 -0.16 0.03 0.01 -0.04 3.22 3.06 2a63A12 ARG 13 HD3 -0.14 -0.04 -0.02 -0.04 3.22 2.98 2a63A12 PHE 14 H -0.11 0.33 0.08 -0.55 8.34 8.09 2a63A12 PHE 14 HA -0.20 0.10 0.65 -0.75 4.62 4.41 2a63A12 PHE 14 HB2 -1.56 0.14 0.16 -0.04 3.15 1.85 2a63A12 PHE 14 HB3 -0.57 -0.08 0.17 -0.04 3.06 2.53 2a63A12 PHE 14 HD2 -0.43 -0.03 0.03 -0.04 7.28 6.81 2a63A12 PHE 14 HE2 -0.10 -0.01 -0.04 -0.04 7.38 7.19 2a63A12 PHE 14 HZ -0.07 0.00 -0.04 -0.04 7.32 7.18 2a63A12 GLY 15 H -0.03 0.08 -0.92 -0.55 8.43 7.01 2a63A12 GLY 15 HA2 0.03 0.14 0.40 -0.51 4.01 4.06 2a63A12 GLY 15 HA3 0.04 -0.08 0.34 -0.51 4.01 3.80 2a63A12 GLN 16 H 0.05 0.16 0.18 -0.55 8.47 8.31 2a63A12 GLN 16 HA 0.12 0.14 0.53 -0.75 4.36 4.40 2a63A12 GLN 16 HB2 0.02 0.02 0.13 -0.04 2.15 2.28 2a63A12 GLN 16 HB3 0.01 -0.03 -0.02 -0.04 2.02 1.93 2a63A12 GLN 16 HG2 0.02 -0.03 -0.06 -0.04 2.40 2.29 2a63A12 GLN 16 HG3 0.08 0.01 -0.04 -0.04 2.39 2.40 2a63A12 GLN 16 HE21 0.05 -0.02 -0.09 -0.04 6.97 6.87 2a63A12 GLN 16 HE22 0.02 0.05 -0.08 -0.04 7.69 7.64 2a63A12 THR 17 H 0.04 0.10 -0.01 -0.55 8.28 7.87 2a63A12 THR 17 HA 0.02 0.06 0.44 -0.75 4.39 4.15 2a63A12 THR 17 HB 0.03 0.02 0.10 -0.04 4.32 4.43 2a63A12 THR 17 HG23 0.02 0.02 -0.07 -0.04 1.22 1.15 2a63A12 LYS 18 H 0.09 0.16 -0.14 -0.55 8.42 7.97 2a63A12 LYS 18 HA 0.08 0.04 0.39 -0.75 4.32 4.08 2a63A12 LYS 18 HB2 0.10 -0.05 0.13 -0.04 1.87 2.01 2a63A12 LYS 18 HB3 0.20 0.34 0.09 -0.04 1.79 2.37 2a63A12 LYS 18 HG2 0.12 -0.05 0.04 -0.04 1.46 1.53 2a63A12 LYS 18 HG3 0.08 -0.04 0.05 -0.04 1.46 1.50 2a63A12 LYS 18 HD2 0.14 0.07 0.04 -0.04 1.69 1.90 2a63A12 LYS 18 HD3 0.13 -0.01 -0.01 -0.04 1.68 1.74 2a63A12 LYS 18 HE2 0.14 -0.00 -0.00 -0.04 2.99 3.08 2a63A12 LYS 18 HE3 0.08 0.01 -0.00 -0.04 2.99 3.03 2a63A12 THR 19 H 0.22 0.25 -0.55 -0.55 8.28 7.65 2a63A12 THR 19 HA 0.10 0.07 0.33 -0.75 4.39 4.15 2a63A12 THR 19 HB 0.11 0.02 0.04 -0.04 4.32 4.45 2a63A12 THR 19 HG23 -0.19 -0.02 -0.14 -0.04 1.22 0.83 2a63A12 ALA 20 H 0.05 0.50 -0.11 -0.55 8.40 8.29 2a63A12 ALA 20 HA -0.00 -0.05 0.35 -0.75 4.34 3.89 2a63A12 ALA 20 HB3 -0.04 0.05 -0.02 -0.04 1.41 1.37 2a63A12 LYS 21 H 0.04 0.35 -0.43 -0.55 8.42 7.83 2a63A12 LYS 21 HA 0.02 0.08 0.55 -0.75 4.32 4.21 2a63A12 LYS 21 HB2 0.03 0.12 0.11 -0.04 1.87 2.10 2a63A12 LYS 21 HB3 0.04 0.07 0.02 -0.04 1.79 1.89 2a63A12 LYS 21 HG2 0.02 -0.01 -0.01 -0.04 1.46 1.42 2a63A12 LYS 21 HG3 0.02 0.01 0.08 -0.04 1.46 1.53 2a63A12 LYS 21 HD2 0.01 -0.01 -0.00 -0.04 1.69 1.65 2a63A12 LYS 21 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 2a63A12 LYS 21 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 2a63A12 LYS 21 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 2a63A12 ASP 22 H 0.05 0.59 -0.02 -0.55 8.40 8.48 2a63A12 ASP 22 HA 0.03 0.10 0.55 -0.75 4.63 4.55 2a63A12 ASP 22 HB2 0.06 0.17 0.18 -0.04 2.71 3.08 2a63A12 ASP 22 HB3 -0.01 -0.10 -0.06 -0.04 2.70 2.49 2a63A12 LEU 23 H 0.01 0.42 -0.14 -0.55 8.37 8.11 2a63A12 LEU 23 HA 0.02 0.38 0.75 -0.75 4.35 4.74 2a63A12 LEU 23 HB2 0.03 0.08 0.11 -0.04 1.64 1.83 2a63A12 LEU 23 HB3 0.08 -0.10 -0.03 -0.04 1.64 1.55 2a63A12 LEU 23 HG -0.03 0.27 -0.16 -0.04 1.64 1.67 2a63A12 LEU 23 HD13 -0.14 -0.05 -0.13 -0.04 0.93 0.56 2a63A12 LEU 23 HD23 0.10 -0.06 -0.06 -0.04 0.89 0.82 2a63A12 GLY 24 H 0.02 0.23 -0.28 -0.55 8.43 7.85 2a63A12 GLY 24 HA2 0.01 0.06 0.33 -0.51 4.01 3.90 2a63A12 GLY 24 HA3 0.02 0.10 0.66 -0.51 4.01 4.28 2a63A12 VAL 25 H 0.01 0.20 0.13 -0.55 8.24 8.02 2a63A12 VAL 25 HA -0.00 0.23 0.88 -0.75 4.13 4.48 2a63A12 VAL 25 HB -0.09 -0.16 0.14 -0.04 2.12 1.97 2a63A12 VAL 25 HG13 0.12 0.03 -0.17 -0.04 0.97 0.92 2a63A12 VAL 25 HG23 -0.02 -0.01 -0.09 -0.04 0.95 0.79 2a63A12 GLN 26 H -0.10 0.14 0.17 -0.55 8.47 8.14 2a63A12 GLN 26 HA -0.07 0.26 0.84 -0.75 4.36 4.64 2a63A12 GLN 26 HB2 -0.08 -0.12 0.09 -0.04 2.15 1.99 2a63A12 GLN 26 HB3 -0.06 0.16 0.07 -0.04 2.02 2.16 2a63A12 GLN 26 HG2 -0.07 0.10 0.14 -0.04 2.40 2.53 2a63A12 GLN 26 HG3 -0.15 -0.23 0.13 -0.04 2.39 2.10 2a63A12 GLN 26 HE21 -0.04 0.02 0.02 -0.04 6.97 6.93 2a63A12 GLN 26 HE22 -0.03 0.06 -0.00 -0.04 7.69 7.67 2a63A12 GLN 27 H -0.09 0.30 0.18 -0.55 8.47 8.32 2a63A12 GLN 27 HA -0.15 0.07 0.38 -0.75 4.36 3.90 2a63A12 GLN 27 HB2 -0.08 0.04 0.04 -0.04 2.15 2.12 2a63A12 GLN 27 HB3 -0.09 0.01 0.08 -0.04 2.02 1.98 2a63A12 GLN 27 HG2 -0.06 0.01 0.12 -0.04 2.40 2.44 2a63A12 GLN 27 HG3 -0.04 0.06 0.07 -0.04 2.39 2.44 2a63A12 GLN 27 HE21 -0.02 0.06 0.03 -0.04 6.97 7.00 2a63A12 GLN 27 HE22 -0.01 -0.09 0.03 -0.04 7.69 7.58 2a63A12 SER 28 H -0.13 0.06 -0.48 -0.55 8.46 7.37 2a63A12 SER 28 HA -0.14 0.10 0.37 -0.75 4.49 4.07 2a63A12 SER 28 HB2 -0.09 0.07 0.05 -0.04 3.95 3.95 2a63A12 SER 28 HB3 -0.09 -0.01 0.06 -0.04 3.93 3.86 2a63A12 ALA 29 H -0.31 0.42 -0.25 -0.55 8.40 7.71 2a63A12 ALA 29 HA -0.45 0.15 0.57 -0.75 4.34 3.85 2a63A12 ALA 29 HB3 -0.62 0.05 0.06 -0.04 1.41 0.87 2a63A12 ILE 30 H -0.58 0.25 -0.09 -0.55 8.25 7.28 2a63A12 ILE 30 HA -0.70 0.08 0.37 -0.75 4.18 3.17 2a63A12 ILE 30 HB -0.20 0.05 0.12 -0.04 1.89 1.82 2a63A12 ILE 30 HG12 -0.33 0.07 -0.06 -0.04 1.49 1.12 2a63A12 ILE 30 HG13 -0.11 0.04 -0.05 -0.04 1.21 1.06 2a63A12 ILE 30 HG23 0.03 0.01 -0.05 -0.04 0.93 0.88 2a63A12 ILE 30 HD13 -0.33 0.00 -0.14 -0.04 0.88 0.37 2a63A12 ASN 31 H -0.27 0.59 -0.10 -0.55 8.53 8.20 2a63A12 ASN 31 HA -0.18 0.03 0.38 -0.75 4.76 4.23 2a63A12 ASN 31 HB2 -0.21 0.16 0.12 -0.04 2.88 2.90 2a63A12 ASN 31 HB3 -0.35 0.05 -0.08 -0.04 2.79 2.36 2a63A12 ASN 31 HD21 -0.37 0.03 -0.03 -0.04 7.03 6.62 2a63A12 ASN 31 HD22 -0.16 0.00 -0.01 -0.04 7.74 7.53 2a63A12 LYS 32 H -0.28 0.22 -0.53 -0.55 8.42 7.28 2a63A12 LYS 32 HA 0.05 0.05 0.41 -0.75 4.32 4.07 2a63A12 LYS 32 HB2 -0.21 0.12 0.23 -0.04 1.87 1.97 2a63A12 LYS 32 HB3 0.03 -0.00 -0.04 -0.04 1.79 1.74 2a63A12 LYS 32 HG2 0.05 -0.02 0.03 -0.04 1.46 1.49 2a63A12 LYS 32 HG3 0.04 -0.04 0.04 -0.04 1.46 1.46 2a63A12 LYS 32 HD2 -0.10 0.20 0.05 -0.04 1.69 1.80 2a63A12 LYS 32 HD3 -0.01 -0.04 -0.00 -0.04 1.68 1.58 2a63A12 LYS 32 HE2 -0.00 -0.02 0.02 -0.04 2.99 2.94 2a63A12 LYS 32 HE3 -0.03 -0.06 -0.01 -0.04 2.99 2.85 2a63A12 TRP 33 H -0.10 0.38 -0.37 -0.55 7.97 7.33 2a63A12 TRP 33 HA 0.00 0.06 0.45 -0.75 4.62 4.38 2a63A12 TRP 33 HB2 -0.02 0.20 0.21 -0.04 3.23 3.57 2a63A12 TRP 33 HB3 -0.02 -0.03 -0.01 -0.04 3.23 3.13 2a63A12 TRP 33 HD1 -0.00 -0.04 -0.16 -0.04 7.22 6.98 2a63A12 TRP 33 HE1 -0.00 -0.03 -0.06 -0.04 10.20 10.07 2a63A12 TRP 33 HE3 -0.03 -0.01 -0.06 -0.04 7.59 7.45 2a63A12 TRP 33 HZ2 -0.01 0.01 -0.08 -0.04 7.44 7.32 2a63A12 TRP 33 HZ3 -0.05 -0.01 -0.13 -0.04 7.13 6.91 2a63A12 TRP 33 HH2 -0.02 0.02 -0.09 -0.04 7.19 7.06 2a63A12 ILE 34 H 0.15 0.49 -0.05 -0.55 8.25 8.29 2a63A12 ILE 34 HA 0.11 0.04 0.51 -0.75 4.18 4.08 2a63A12 ILE 34 HB 0.02 0.08 0.04 -0.04 1.89 1.98 2a63A12 ILE 34 HG12 0.12 0.22 0.06 -0.04 1.49 1.85 2a63A12 ILE 34 HG13 0.06 -0.04 -0.05 -0.04 1.21 1.14 2a63A12 ILE 34 HG23 0.06 -0.01 -0.00 -0.04 0.93 0.94 2a63A12 ILE 34 HD13 0.11 -0.00 -0.18 -0.04 0.88 0.76 2a63A12 HIS 35 H 0.12 0.44 -0.29 -0.55 8.41 8.13 2a63A12 HIS 35 HA 0.03 0.01 0.39 -0.75 4.63 4.30 2a63A12 HIS 35 HB2 0.03 0.09 0.22 -0.04 3.26 3.56 2a63A12 HIS 35 HB3 0.03 -0.01 -0.05 -0.04 3.20 3.13 2a63A12 HIS 35 HD2 -0.01 -0.03 -0.06 -0.04 6.97 6.83 2a63A12 HIS 35 HE1 0.00 -0.03 -0.01 -0.04 7.75 7.67 2a63A12 ALA 36 H 0.16 0.21 -0.54 -0.55 8.40 7.69 2a63A12 ALA 36 HA 0.05 0.19 0.82 -0.75 4.34 4.65 2a63A12 ALA 36 HB3 0.08 -0.01 0.03 -0.04 1.41 1.47 2a63A12 GLY 37 H 0.09 0.16 -0.40 -0.55 8.43 7.73 2a63A12 GLY 37 HA2 0.04 -0.04 0.32 -0.51 4.01 3.82 2a63A12 GLY 37 HA3 0.03 0.02 0.35 -0.51 4.01 3.90 2a63A12 ARG 38 H 0.06 0.49 -0.08 -0.55 8.46 8.39 2a63A12 ARG 38 HA -0.02 0.06 0.46 -0.75 4.34 4.09 2a63A12 ARG 38 HB2 0.04 0.04 0.07 -0.04 1.90 2.00 2a63A12 ARG 38 HB3 -0.09 -0.09 0.04 -0.04 1.80 1.62 2a63A12 ARG 38 HG2 -0.06 0.01 0.02 -0.04 1.67 1.59 2a63A12 ARG 38 HG3 -0.02 -0.01 -0.01 -0.04 1.67 1.59 2a63A12 ARG 38 HD2 -0.26 -0.05 -0.09 -0.04 3.22 2.77 2a63A12 ARG 38 HD3 -0.24 0.07 -0.29 -0.04 3.22 2.72 2a63A12 LYS 39 H -0.06 0.16 0.22 -0.55 8.42 8.18 2a63A12 LYS 39 HA -0.18 -0.04 0.47 -0.75 4.32 3.82 2a63A12 LYS 39 HB2 -0.05 0.02 0.23 -0.04 1.87 2.02 2a63A12 LYS 39 HB3 -0.08 0.00 0.03 -0.04 1.79 1.70 2a63A12 LYS 39 HG2 -0.16 -0.05 0.06 -0.04 1.46 1.28 2a63A12 LYS 39 HG3 -0.06 0.06 0.07 -0.04 1.46 1.49 2a63A12 LYS 39 HD2 -0.00 0.03 0.05 -0.04 1.69 1.73 2a63A12 LYS 39 HD3 0.03 0.00 0.03 -0.04 1.68 1.69 2a63A12 LYS 39 HE2 0.07 0.00 0.01 -0.04 2.99 3.03 2a63A12 LYS 39 HE3 0.00 -0.04 0.01 -0.04 2.99 2.93 2a63A12 ILE 40 H -0.36 0.08 0.33 -0.55 8.25 7.75 2a63A12 ILE 40 HA -0.22 0.21 0.80 -0.75 4.18 4.22 2a63A12 ILE 40 HB -0.30 -0.14 -0.01 -0.04 1.89 1.39 2a63A12 ILE 40 HG12 -0.33 0.13 -0.24 -0.04 1.49 1.01 2a63A12 ILE 40 HG13 -0.29 0.19 -0.75 -0.04 1.21 0.31 2a63A12 ILE 40 HG23 -0.34 0.08 0.01 -0.04 0.93 0.63 2a63A12 ILE 40 HD13 -0.91 -0.03 -0.12 -0.04 0.88 -0.22 2a63A12 PHE 41 H -0.03 0.56 0.30 -0.55 8.34 8.62 2a63A12 PHE 41 HA -0.06 0.36 0.98 -0.75 4.62 5.14 2a63A12 PHE 41 HB2 -0.05 -0.00 -0.03 -0.04 3.15 3.02 2a63A12 PHE 41 HB3 -0.06 -0.03 -0.13 -0.04 3.06 2.80 2a63A12 PHE 41 HD2 -0.03 0.09 -0.35 -0.04 7.28 6.95 2a63A12 PHE 41 HE2 -0.01 -0.02 -0.10 -0.04 7.38 7.21 2a63A12 PHE 41 HZ -0.01 -0.01 -0.06 -0.04 7.32 7.20 2a63A12 LEU 42 H 0.05 0.61 0.15 -0.55 8.37 8.64 2a63A12 LEU 42 HA -0.20 0.33 1.05 -0.75 4.35 4.78 2a63A12 LEU 42 HB2 -0.28 0.04 -0.28 -0.04 1.64 1.08 2a63A12 LEU 42 HB3 -0.18 -0.06 -0.29 -0.04 1.64 1.06 2a63A12 LEU 42 HG -0.23 0.01 -0.09 -0.04 1.64 1.29 2a63A12 LEU 42 HD13 -0.95 -0.00 -0.19 -0.04 0.93 -0.25 2a63A12 LEU 42 HD23 -0.00 -0.06 -0.19 -0.04 0.89 0.59 2a63A12 THR 43 H -0.75 0.44 0.22 -0.55 8.28 7.64 2a63A12 THR 43 HA -0.19 0.29 0.54 -0.75 4.39 4.27 2a63A12 THR 43 HB -0.96 0.00 0.10 -0.04 4.32 3.43 2a63A12 THR 43 HG23 -0.04 0.01 -0.08 -0.04 1.22 1.06 2a63A12 ILE 44 H -0.11 0.31 0.28 -0.55 8.25 8.19 2a63A12 ILE 44 HA -0.11 0.18 0.82 -0.75 4.18 4.31 2a63A12 ILE 44 HB -0.06 -0.04 0.14 -0.04 1.89 1.89 2a63A12 ILE 44 HG12 -0.05 -0.00 -0.08 -0.04 1.49 1.32 2a63A12 ILE 44 HG13 -0.05 0.10 0.12 -0.04 1.21 1.35 2a63A12 ILE 44 HG23 -0.08 0.05 -0.04 -0.04 0.93 0.82 2a63A12 ILE 44 HD13 -0.22 -0.01 0.00 -0.04 0.88 0.60 2a63A12 ASN 45 H -0.03 0.74 0.38 -0.55 8.53 9.08 2a63A12 ASN 45 HA 0.01 0.19 0.79 -0.75 4.76 5.00 2a63A12 ASN 45 HB2 0.02 -0.15 0.20 -0.04 2.88 2.91 2a63A12 ASN 45 HB3 0.03 -0.08 0.17 -0.04 2.79 2.87 2a63A12 ASN 45 HD21 0.05 -0.03 -0.24 -0.04 7.03 6.77 2a63A12 ASN 45 HD22 0.20 0.02 -0.13 -0.04 7.74 7.79 2a63A12 ALA 46 H 0.01 0.19 0.18 -0.55 8.40 8.24 2a63A12 ALA 46 HA 0.01 0.18 0.51 -0.75 4.34 4.29 2a63A12 ALA 46 HB3 0.01 0.02 0.10 -0.04 1.41 1.51 2a63A12 ASP 47 H 0.01 -0.07 -0.37 -0.55 8.40 7.42 2a63A12 ASP 47 HA 0.01 0.22 0.72 -0.75 4.63 4.83 2a63A12 ASP 47 HB2 0.01 0.07 -0.01 -0.04 2.71 2.74 2a63A12 ASP 47 HB3 0.01 0.04 0.04 -0.04 2.70 2.76 2a63A12 GLY 48 H 0.01 0.06 -0.17 -0.55 8.43 7.77 2a63A12 GLY 48 HA2 0.01 0.06 0.24 -0.51 4.01 3.81 2a63A12 GLY 48 HA3 0.01 0.23 0.88 -0.51 4.01 4.62 2a63A12 SER 49 H 0.01 -0.18 0.09 -0.55 8.46 7.83 2a63A12 SER 49 HA 0.01 0.34 0.89 -0.75 4.49 4.99 2a63A12 SER 49 HB2 0.03 -0.12 0.04 -0.04 3.95 3.85 2a63A12 SER 49 HB3 0.05 0.00 -0.05 -0.04 3.93 3.90 2a63A12 VAL 50 H 0.01 0.49 0.15 -0.55 8.24 8.34 2a63A12 VAL 50 HA -0.12 0.24 0.78 -0.75 4.13 4.27 2a63A12 VAL 50 HB -0.15 -0.01 -0.18 -0.04 2.12 1.73 2a63A12 VAL 50 HG13 -0.34 -0.02 -0.33 -0.04 0.97 0.25 2a63A12 VAL 50 HG23 -0.04 0.01 -0.39 -0.04 0.95 0.49 2a63A12 TYR 51 H -0.36 0.39 0.17 -0.55 8.29 7.95 2a63A12 TYR 51 HA -0.03 0.22 1.01 -0.75 4.56 5.02 2a63A12 TYR 51 HB2 -0.02 0.06 0.04 -0.04 3.06 3.10 2a63A12 TYR 51 HB3 -0.02 0.02 -0.06 -0.04 2.98 2.88 2a63A12 TYR 51 HD2 -0.02 0.04 -0.28 -0.04 7.15 6.85 2a63A12 TYR 51 HE2 -0.02 -0.00 -0.06 -0.04 6.85 6.74 2a63A12 ALA 52 H 0.09 0.19 0.17 -0.55 8.40 8.30 2a63A12 ALA 52 HA -0.07 0.24 1.04 -0.75 4.34 4.79 2a63A12 ALA 52 HB3 -0.11 -0.01 -0.00 -0.04 1.41 1.24 2a63A12 GLU 53 H 0.02 0.82 0.45 -0.55 8.60 9.34 2a63A12 GLU 53 HA 0.02 0.17 0.94 -0.75 4.29 4.66 2a63A12 GLU 53 HB2 0.07 0.01 0.14 -0.04 2.09 2.27 2a63A12 GLU 53 HB3 0.21 -0.00 -0.10 -0.04 1.99 2.05 2a63A12 GLU 53 HG2 0.11 -0.03 -0.17 -0.04 2.34 2.22 2a63A12 GLU 53 HG3 0.11 0.01 -0.06 -0.04 2.34 2.35 2a63A12 GLU 54 H 0.00 0.14 0.18 -0.55 8.60 8.38 2a63A12 GLU 54 HA -0.01 0.22 0.96 -0.75 4.29 4.70 2a63A12 GLU 54 HB2 -0.07 -0.00 -0.01 -0.04 2.09 1.96 2a63A12 GLU 54 HB3 -0.03 -0.00 -0.01 -0.04 1.99 1.91 2a63A12 GLU 54 HG2 -0.06 0.06 0.16 -0.04 2.34 2.46 2a63A12 GLU 54 HG3 -0.12 0.03 -0.01 -0.04 2.34 2.20 2a63A12 VAL 55 H 0.01 0.21 0.02 -0.55 8.24 7.94 2a63A12 VAL 55 HA 0.01 0.13 0.70 -0.75 4.13 4.22 2a63A12 VAL 55 HB 0.08 0.00 0.13 -0.04 2.12 2.29 2a63A12 VAL 55 HG13 0.01 0.00 -0.07 -0.04 0.97 0.87 2a63A12 VAL 55 HG23 0.08 -0.00 -0.34 -0.04 0.95 0.64 2a63A12 LYS 56 H 0.00 0.20 0.00 -0.55 8.42 8.07 2a63A12 LYS 56 HA 0.00 0.26 0.93 -0.75 4.32 4.75 2a63A12 LYS 56 HB2 -0.01 -0.11 -0.09 -0.04 1.87 1.62 2a63A12 LYS 56 HB3 -0.00 -0.00 -0.04 -0.04 1.79 1.70 2a63A12 LYS 56 HG2 0.00 0.09 0.08 -0.04 1.46 1.59 2a63A12 LYS 56 HG3 -0.00 -0.02 -0.00 -0.04 1.46 1.39 2a63A12 LYS 56 HD2 -0.00 0.02 -0.12 -0.04 1.69 1.54 2a63A12 LYS 56 HD3 -0.00 0.02 -0.02 -0.04 1.68 1.63 2a63A12 LYS 56 HE2 -0.01 -0.05 -0.04 -0.04 2.99 2.86 2a63A12 LYS 56 HE3 -0.00 -0.01 -0.04 -0.04 2.99 2.89 2a63A12 PRO 57 HA -0.00 0.02 0.44 -0.51 4.44 4.39 2a63A12 PRO 57 HB2 -0.00 0.03 -0.13 -0.04 2.28 2.14 2a63A12 PRO 57 HB3 -0.00 0.03 0.02 -0.04 2.02 2.03 2a63A12 PRO 57 HG2 0.00 0.03 0.12 -0.04 2.03 2.14 2a63A12 PRO 57 HG3 0.00 0.05 0.06 -0.04 2.03 2.10 2a63A12 PRO 57 HD2 0.00 0.10 0.21 -0.04 3.68 3.96 2a63A12 PRO 57 HD3 0.00 0.17 0.10 -0.04 3.65 3.88 2a63A12 ASP 58 H -0.00 0.13 0.17 -0.55 8.40 8.15 2a63A12 ASP 58 HA -0.00 0.16 0.70 -0.75 4.63 4.73 2a63A12 ASP 58 HB2 -0.00 0.01 0.16 -0.04 2.71 2.84 2a63A12 ASP 58 HB3 -0.00 0.01 0.03 -0.04 2.70 2.70 2a63A12 PRO 59 HA -0.00 0.09 0.45 -0.51 4.44 4.47 2a63A12 PRO 59 HB2 -0.00 0.06 0.16 -0.04 2.28 2.45 2a63A12 PRO 59 HB3 -0.00 0.03 0.08 -0.04 2.02 2.08 2a63A12 PRO 59 HG2 -0.00 0.06 0.09 -0.04 2.03 2.14 2a63A12 PRO 59 HG3 -0.00 0.05 0.09 -0.04 2.03 2.12 2a63A12 PRO 59 HD2 -0.00 -0.04 0.14 -0.04 3.68 3.73 2a63A12 PRO 59 HD3 -0.00 0.13 0.19 -0.04 3.65 3.92 2a63A12 SER 60 H -0.00 0.47 -0.08 -0.55 8.46 8.31 2a63A12 SER 60 HA -0.00 0.09 0.41 -0.75 4.49 4.23 2a63A12 SER 60 HB2 0.00 0.02 0.11 -0.04 3.95 4.04 2a63A12 SER 60 HB3 0.00 0.01 -0.04 -0.04 3.93 3.85 2a63A12 ASN 61 H -0.00 0.12 -0.08 -0.55 8.53 8.02 2a63A12 ASN 61 HA -0.00 0.18 0.61 -0.75 4.76 4.79 2a63A12 ASN 61 HB2 0.00 -0.04 -0.17 -0.04 2.88 2.63 2a63A12 ASN 61 HB3 -0.00 -0.02 0.16 -0.04 2.79 2.88 2a63A12 ASN 61 HD21 -0.00 0.26 -0.01 -0.04 7.03 7.25 2a63A12 ASN 61 HD22 -0.00 -0.05 0.02 -0.04 7.74 7.67 2a63A12 LYS 62 H -0.00 0.26 -0.06 -0.55 8.42 8.06 2a63A12 LYS 62 HA -0.00 0.16 0.98 -0.75 4.32 4.71 2a63A12 LYS 62 HB2 -0.00 -0.07 -0.08 -0.04 1.87 1.68 2a63A12 LYS 62 HB3 -0.00 0.01 0.02 -0.04 1.79 1.78 2a63A12 LYS 62 HG2 -0.00 0.16 -0.08 -0.04 1.46 1.50 2a63A12 LYS 62 HG3 -0.00 -0.01 0.09 -0.04 1.46 1.50 2a63A12 LYS 62 HD2 -0.00 -0.03 -0.03 -0.04 1.69 1.59 2a63A12 LYS 62 HD3 -0.00 -0.01 -0.04 -0.04 1.68 1.59 2a63A12 LYS 62 HE2 -0.00 0.01 0.00 -0.04 2.99 2.97 2a63A12 LYS 62 HE3 -0.00 0.00 0.02 -0.04 2.99 2.97 2a63A12 LYS 63 H -0.00 0.13 0.13 -0.55 8.42 8.13 2a63A12 LYS 63 HA -0.00 0.17 0.71 -0.75 4.32 4.44 2a63A12 LYS 63 HB2 -0.00 -0.00 0.02 -0.04 1.87 1.85 2a63A12 LYS 63 HB3 -0.00 0.01 0.05 -0.04 1.79 1.80 2a63A12 LYS 63 HG2 -0.00 -0.04 -0.11 -0.04 1.46 1.26 2a63A12 LYS 63 HG3 -0.00 0.02 -0.02 -0.04 1.46 1.41 2a63A12 LYS 63 HD2 -0.00 0.01 -0.00 -0.04 1.69 1.66 2a63A12 LYS 63 HD3 -0.00 0.01 -0.15 -0.04 1.68 1.50 2a63A12 LYS 63 HE2 -0.00 -0.00 -0.04 -0.04 2.99 2.91 2a63A12 LYS 63 HE3 -0.00 0.00 -0.02 -0.04 2.99 2.93 2a63A12 THR 64 H -0.00 0.23 0.16 -0.55 8.28 8.11 2a63A12 THR 64 HA -0.00 0.12 0.74 -0.75 4.39 4.50 2a63A12 THR 64 HB -0.00 -0.01 0.01 -0.04 4.32 4.27 2a63A12 THR 64 HG23 -0.00 0.00 -0.06 -0.04 1.22 1.12 2a63A12 THR 65 H -0.00 0.26 0.15 -0.55 8.28 8.15 2a63A12 THR 65 HA -0.00 0.15 0.77 -0.75 4.39 4.55 2a63A12 THR 65 HB -0.00 -0.00 -0.04 -0.04 4.32 4.24 2a63A12 THR 65 HG23 -0.00 -0.00 0.03 -0.04 1.22 1.21 2a63A12 ALA 66 H -0.00 0.19 0.05 -0.55 8.40 8.09 2a63A12 ALA 66 HA -0.00 0.22 0.57 -0.75 4.34 4.37 2a63A12 ALA 66 HB3 -0.00 0.02 0.05 -0.04 1.41 1.44