============================================================================= 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. PHE 13 1.000 -0.439 -5.222 0.528 -99.200 -91.000 PHE 20 1.000 3.843 1.043 -5.981 -99.200 -91.000 TYR 28 0.840 1.955 12.996 -4.976 -99.200 -91.000 PHE 44 1.000 7.428 10.387 2.340 -99.200 -91.000 HIS 46 0.900 -1.289 10.874 9.370 -99.200 -91.000 HIS 53 0.900 -4.965 0.439 7.947 -99.200 -91.000 TYR 62 0.840 -13.505 -3.420 -2.569 -99.200 -91.000 HIS 77 0.900 -3.938 -0.139 -12.864 -99.200 -91.000 TYR 82 0.840 -6.264 5.412 -2.232 -99.200 -91.000 TYR 86 0.840 -5.448 10.362 0.251 -99.200 -91.000 PHE 90 1.000 -4.599 15.155 1.670 -99.200 -91.000 TYR 94 0.840 -0.600 14.653 3.906 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a7oA12 THR 10 H -0.01 0.17 0.11 -0.55 8.28 8.01 2a7oA12 THR 10 HA -0.00 -0.01 0.20 -0.75 4.39 3.82 2a7oA12 THR 10 HB -0.00 -0.08 0.19 -0.04 4.32 4.38 2a7oA12 THR 10 HG23 -0.00 0.03 0.07 -0.04 1.22 1.27 2a7oA12 SER 11 H -0.01 0.23 0.11 -0.55 8.46 8.24 2a7oA12 SER 11 HA -0.01 0.01 0.20 -0.75 4.49 3.94 2a7oA12 SER 11 HB2 -0.01 0.06 0.03 -0.04 3.95 3.99 2a7oA12 SER 11 HB3 -0.02 0.01 0.07 -0.04 3.93 3.95 2a7oA12 SER 12 H -0.01 0.03 -0.41 -0.55 8.46 7.52 2a7oA12 SER 12 HA -0.01 0.24 0.81 -0.75 4.49 4.78 2a7oA12 SER 12 HB2 -0.00 0.10 0.05 -0.04 3.95 4.06 2a7oA12 SER 12 HB3 -0.00 0.03 0.08 -0.04 3.93 4.00 2a7oA12 GLU 13 H -0.00 0.15 0.01 -0.55 8.60 8.21 2a7oA12 GLU 13 HA 0.00 0.19 0.54 -0.75 4.29 4.26 2a7oA12 GLU 13 HB2 0.00 0.05 0.03 -0.04 2.09 2.13 2a7oA12 GLU 13 HB3 0.00 0.04 0.07 -0.04 1.99 2.06 2a7oA12 GLU 13 HG2 -0.00 -0.11 0.13 -0.04 2.34 2.32 2a7oA12 GLU 13 HG3 -0.00 0.08 0.18 -0.04 2.34 2.56 2a7oA12 LEU 14 H -0.00 0.71 0.20 -0.55 8.37 8.73 2a7oA12 LEU 14 HA 0.00 0.09 0.37 -0.75 4.35 4.06 2a7oA12 LEU 14 HB2 -0.00 0.10 0.02 -0.04 1.64 1.72 2a7oA12 LEU 14 HB3 -0.01 -0.07 -0.08 -0.04 1.64 1.44 2a7oA12 LEU 14 HG -0.00 0.01 -0.13 -0.04 1.64 1.48 2a7oA12 LEU 14 HD13 -0.00 0.01 0.03 -0.04 0.93 0.92 2a7oA12 LEU 14 HD23 -0.01 0.01 -0.07 -0.04 0.89 0.78 2a7oA12 ALA 15 H -0.00 0.08 -0.59 -0.55 8.40 7.34 2a7oA12 ALA 15 HA -0.00 0.12 0.47 -0.75 4.34 4.17 2a7oA12 ALA 15 HB3 -0.01 0.13 -0.02 -0.04 1.41 1.47 2a7oA12 LYS 16 H 0.00 0.13 -0.57 -0.55 8.42 7.43 2a7oA12 LYS 16 HA 0.01 0.07 0.57 -0.75 4.32 4.22 2a7oA12 LYS 16 HB2 0.01 0.13 0.22 -0.04 1.87 2.19 2a7oA12 LYS 16 HB3 0.01 0.16 0.22 -0.04 1.79 2.13 2a7oA12 LYS 16 HG2 0.01 -0.02 0.02 -0.04 1.46 1.43 2a7oA12 LYS 16 HG3 0.01 -0.03 -0.12 -0.04 1.46 1.28 2a7oA12 LYS 16 HD2 0.01 -0.03 0.15 -0.04 1.69 1.78 2a7oA12 LYS 16 HD3 0.01 0.02 0.06 -0.04 1.68 1.73 2a7oA12 LYS 16 HE2 0.01 -0.03 0.03 -0.04 2.99 2.96 2a7oA12 LYS 16 HE3 0.01 0.01 0.03 -0.04 2.99 3.00 2a7oA12 LYS 17 H 0.01 0.36 -0.33 -0.55 8.42 7.91 2a7oA12 LYS 17 HA 0.02 0.08 0.56 -0.75 4.32 4.22 2a7oA12 LYS 17 HB2 0.01 0.16 0.13 -0.04 1.87 2.13 2a7oA12 LYS 17 HB3 0.01 -0.04 0.08 -0.04 1.79 1.81 2a7oA12 LYS 17 HG2 0.01 0.26 0.13 -0.04 1.46 1.81 2a7oA12 LYS 17 HG3 0.01 -0.03 0.04 -0.04 1.46 1.43 2a7oA12 LYS 17 HD2 0.01 -0.01 -0.00 -0.04 1.69 1.65 2a7oA12 LYS 17 HD3 0.01 -0.07 -0.16 -0.04 1.68 1.42 2a7oA12 LYS 17 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.93 2a7oA12 LYS 17 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 2a7oA12 SER 18 H 0.02 0.35 -0.02 -0.55 8.46 8.26 2a7oA12 SER 18 HA 0.04 -0.03 0.36 -0.75 4.49 4.10 2a7oA12 SER 18 HB2 0.01 0.02 0.10 -0.04 3.95 4.04 2a7oA12 SER 18 HB3 0.00 0.08 0.15 -0.04 3.93 4.12 2a7oA12 LYS 19 H 0.04 0.44 -0.53 -0.55 8.42 7.82 2a7oA12 LYS 19 HA 0.16 -0.01 0.50 -0.75 4.32 4.23 2a7oA12 LYS 19 HB2 0.04 0.16 0.20 -0.04 1.87 2.22 2a7oA12 LYS 19 HB3 0.07 -0.05 0.04 -0.04 1.79 1.80 2a7oA12 LYS 19 HG2 0.02 0.41 0.15 -0.04 1.46 2.00 2a7oA12 LYS 19 HG3 0.03 -0.05 0.09 -0.04 1.46 1.48 2a7oA12 LYS 19 HD2 0.05 -0.02 0.03 -0.04 1.69 1.70 2a7oA12 LYS 19 HD3 0.04 -0.05 0.04 -0.04 1.68 1.67 2a7oA12 LYS 19 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.95 2a7oA12 LYS 19 HE3 -0.00 0.00 -0.00 -0.04 2.99 2.94 2a7oA12 GLU 20 H 0.04 0.40 -0.08 -0.55 8.60 8.41 2a7oA12 GLU 20 HA 0.02 0.04 0.35 -0.75 4.29 3.95 2a7oA12 GLU 20 HB2 0.01 -0.03 0.06 -0.04 2.09 2.08 2a7oA12 GLU 20 HB3 0.02 0.01 0.11 -0.04 1.99 2.09 2a7oA12 GLU 20 HG2 0.02 0.17 0.28 -0.04 2.34 2.78 2a7oA12 GLU 20 HG3 0.02 0.01 0.09 -0.04 2.34 2.42 2a7oA12 VAL 21 H 0.04 0.69 -0.11 -0.55 8.24 8.32 2a7oA12 VAL 21 HA 0.02 0.03 0.45 -0.75 4.13 3.86 2a7oA12 VAL 21 HB 0.05 0.03 0.13 -0.04 2.12 2.29 2a7oA12 VAL 21 HG13 0.03 -0.02 -0.03 -0.04 0.97 0.90 2a7oA12 VAL 21 HG23 0.02 0.07 0.02 -0.04 0.95 1.02 2a7oA12 PHE 22 H 0.16 0.73 -0.12 -0.55 8.34 8.56 2a7oA12 PHE 22 HA -0.03 -0.13 0.41 -0.75 4.62 4.12 2a7oA12 PHE 22 HB2 -0.03 -0.10 -0.01 -0.04 3.15 2.96 2a7oA12 PHE 22 HB3 -0.02 0.36 0.22 -0.04 3.06 3.58 2a7oA12 PHE 22 HD2 -0.04 -0.02 -0.18 -0.04 7.28 7.00 2a7oA12 PHE 22 HE2 -0.07 -0.01 -0.10 -0.04 7.38 7.16 2a7oA12 PHE 22 HZ -0.07 -0.01 -0.18 -0.04 7.32 7.02 2a7oA12 ARG 23 H -0.01 0.82 -0.01 -0.55 8.46 8.71 2a7oA12 ARG 23 HA -0.71 -0.02 0.37 -0.75 4.34 3.22 2a7oA12 ARG 23 HB2 -0.13 -0.05 0.06 -0.04 1.90 1.74 2a7oA12 ARG 23 HB3 -0.08 0.02 0.10 -0.04 1.80 1.80 2a7oA12 ARG 23 HG2 0.01 -0.06 -0.12 -0.04 1.67 1.46 2a7oA12 ARG 23 HG3 -0.03 0.14 0.18 -0.04 1.67 1.92 2a7oA12 ARG 23 HD2 -0.05 0.01 -0.26 -0.04 3.22 2.88 2a7oA12 ARG 23 HD3 -0.03 -0.04 -0.07 -0.04 3.22 3.04 2a7oA12 LYS 24 H -0.08 0.53 -0.43 -0.55 8.42 7.89 2a7oA12 LYS 24 HA -0.05 0.02 0.43 -0.75 4.32 3.96 2a7oA12 LYS 24 HB2 -0.02 0.15 0.27 -0.04 1.87 2.23 2a7oA12 LYS 24 HB3 -0.01 -0.08 0.06 -0.04 1.79 1.71 2a7oA12 LYS 24 HG2 -0.02 -0.08 0.04 -0.04 1.46 1.37 2a7oA12 LYS 24 HG3 -0.02 0.26 0.10 -0.04 1.46 1.77 2a7oA12 LYS 24 HD2 -0.00 -0.05 -0.03 -0.04 1.69 1.57 2a7oA12 LYS 24 HD3 0.00 -0.01 -0.05 -0.04 1.68 1.58 2a7oA12 LYS 24 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 2a7oA12 LYS 24 HE3 0.00 -0.00 0.00 -0.04 2.99 2.95 2a7oA12 GLU 25 H -0.06 0.64 0.11 -0.55 8.60 8.74 2a7oA12 GLU 25 HA 0.01 0.03 0.41 -0.75 4.29 3.98 2a7oA12 GLU 25 HB2 -0.00 -0.02 0.07 -0.04 2.09 2.10 2a7oA12 GLU 25 HB3 0.01 -0.01 0.13 -0.04 1.99 2.07 2a7oA12 GLU 25 HG2 0.00 0.49 0.20 -0.04 2.34 3.00 2a7oA12 GLU 25 HG3 -0.00 -0.02 0.19 -0.04 2.34 2.46 2a7oA12 MET 26 H -0.23 0.73 -0.11 -0.55 8.47 8.31 2a7oA12 MET 26 HA -0.02 0.02 0.56 -0.75 4.52 4.33 2a7oA12 MET 26 HB2 -0.49 -0.03 0.06 -0.04 2.15 1.65 2a7oA12 MET 26 HB3 -0.59 0.11 0.10 -0.04 2.03 1.61 2a7oA12 MET 26 HG2 -0.23 0.07 -0.01 -0.04 2.63 2.42 2a7oA12 MET 26 HG3 -0.01 -0.07 -0.03 -0.04 2.56 2.40 2a7oA12 MET 26 HE3 -0.08 -0.01 -0.12 -0.04 2.10 1.85 2a7oA12 SER 27 H -0.14 0.53 -0.18 -0.55 8.46 8.12 2a7oA12 SER 27 HA -0.06 0.02 0.48 -0.75 4.49 4.18 2a7oA12 SER 27 HB2 -0.04 0.14 0.25 -0.04 3.95 4.25 2a7oA12 SER 27 HB3 -0.04 -0.09 0.06 -0.04 3.93 3.82 2a7oA12 GLN 28 H 0.00 0.53 -0.19 -0.55 8.47 8.27 2a7oA12 GLN 28 HA 0.04 0.02 0.31 -0.75 4.36 3.98 2a7oA12 GLN 28 HB2 0.05 0.07 0.14 -0.04 2.15 2.37 2a7oA12 GLN 28 HB3 0.05 -0.04 0.04 -0.04 2.02 2.03 2a7oA12 GLN 28 HG2 0.03 -0.06 0.02 -0.04 2.40 2.35 2a7oA12 GLN 28 HG3 0.01 0.29 0.12 -0.04 2.39 2.76 2a7oA12 GLN 28 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.93 2a7oA12 GLN 28 HE22 0.02 -0.02 -0.02 -0.04 7.69 7.63 2a7oA12 PHE 29 H 0.17 0.58 -0.12 -0.55 8.34 8.41 2a7oA12 PHE 29 HA 0.02 0.02 0.50 -0.75 4.62 4.40 2a7oA12 PHE 29 HB2 0.00 0.08 0.19 -0.04 3.15 3.38 2a7oA12 PHE 29 HB3 -0.02 0.04 0.28 -0.04 3.06 3.32 2a7oA12 PHE 29 HD2 0.02 0.03 -0.03 -0.04 7.28 7.26 2a7oA12 PHE 29 HE2 0.05 -0.03 0.03 -0.04 7.38 7.38 2a7oA12 PHE 29 HZ 0.06 0.02 -0.02 -0.04 7.32 7.34 2a7oA12 ILE 30 H 0.14 0.79 -0.10 -0.55 8.25 8.52 2a7oA12 ILE 30 HA -0.10 -0.00 0.45 -0.75 4.18 3.77 2a7oA12 ILE 30 HB -0.03 0.14 0.21 -0.04 1.89 2.16 2a7oA12 ILE 30 HG12 0.09 -0.06 -0.05 -0.04 1.49 1.43 2a7oA12 ILE 30 HG13 0.20 0.08 0.06 -0.04 1.21 1.51 2a7oA12 ILE 30 HG23 -0.13 -0.02 -0.11 -0.04 0.93 0.63 2a7oA12 ILE 30 HD13 0.01 -0.05 -0.22 -0.04 0.88 0.58 2a7oA12 VAL 31 H -0.03 0.80 -0.01 -0.55 8.24 8.45 2a7oA12 VAL 31 HA -0.17 -0.02 0.48 -0.75 4.13 3.67 2a7oA12 VAL 31 HB 0.06 0.12 0.24 -0.04 2.12 2.49 2a7oA12 VAL 31 HG13 0.31 -0.02 -0.10 -0.04 0.97 1.12 2a7oA12 VAL 31 HG23 0.02 0.04 0.04 -0.04 0.95 1.01 2a7oA12 GLN 32 H -0.00 0.62 -0.21 -0.55 8.47 8.34 2a7oA12 GLN 32 HA 0.05 -0.02 0.31 -0.75 4.36 3.95 2a7oA12 GLN 32 HB2 0.00 0.02 0.16 -0.04 2.15 2.29 2a7oA12 GLN 32 HB3 -0.14 0.23 0.23 -0.04 2.02 2.31 2a7oA12 GLN 32 HG2 -0.03 -0.05 0.02 -0.04 2.40 2.31 2a7oA12 GLN 32 HG3 -0.07 0.02 -0.14 -0.04 2.39 2.15 2a7oA12 GLN 32 HE21 -0.01 0.01 0.01 -0.04 6.97 6.93 2a7oA12 GLN 32 HE22 0.01 -0.02 0.02 -0.04 7.69 7.66 2a7oA12 CYS 33 H -0.16 0.48 -0.17 -0.55 8.50 8.10 2a7oA12 CYS 33 HA -0.06 0.02 0.53 -0.75 4.58 4.31 2a7oA12 CYS 33 HB2 -0.16 0.11 0.23 -0.04 2.97 3.12 2a7oA12 CYS 33 HB3 -0.08 -0.05 0.06 -0.04 2.97 2.85 2a7oA12 LEU 34 H -0.03 0.66 -0.12 -0.55 8.37 8.33 2a7oA12 LEU 34 HA 0.14 0.07 0.60 -0.75 4.35 4.40 2a7oA12 LEU 34 HB2 -0.32 0.10 0.11 -0.04 1.64 1.50 2a7oA12 LEU 34 HB3 -0.15 -0.11 0.08 -0.04 1.64 1.41 2a7oA12 LEU 34 HG -0.24 0.21 -0.02 -0.04 1.64 1.55 2a7oA12 LEU 34 HD13 -0.51 -0.04 -0.11 -0.04 0.93 0.23 2a7oA12 LEU 34 HD23 -0.37 -0.01 -0.06 -0.04 0.89 0.41 2a7oA12 ASN 35 H 0.21 0.43 -0.21 -0.55 8.53 8.42 2a7oA12 ASN 35 HA 0.19 -0.05 0.44 -0.75 4.76 4.58 2a7oA12 ASN 35 HB2 0.08 0.43 0.22 -0.04 2.88 3.57 2a7oA12 ASN 35 HB3 0.04 -0.08 -0.01 -0.04 2.79 2.70 2a7oA12 ASN 35 HD21 0.02 -0.06 -0.01 -0.04 7.03 6.94 2a7oA12 ASN 35 HD22 0.02 -0.01 0.02 -0.04 7.74 7.72 2a7oA12 PRO 36 HA -0.03 0.02 0.42 -0.51 4.44 4.35 2a7oA12 PRO 36 HB2 -0.25 0.01 0.02 -0.04 2.28 2.02 2a7oA12 PRO 36 HB3 -0.07 -0.03 0.10 -0.04 2.02 1.97 2a7oA12 PRO 36 HG2 -0.11 0.12 0.05 -0.04 2.03 2.05 2a7oA12 PRO 36 HG3 -0.03 -0.02 0.08 -0.04 2.03 2.02 2a7oA12 PRO 36 HD2 0.18 0.19 -0.51 -0.04 3.68 3.50 2a7oA12 PRO 36 HD3 0.04 0.13 0.08 -0.04 3.65 3.87 2a7oA12 TYR 37 H 0.28 0.41 -0.47 -0.55 8.29 7.96 2a7oA12 TYR 37 HA 0.03 0.12 0.61 -0.75 4.56 4.57 2a7oA12 TYR 37 HB2 0.05 0.05 0.21 -0.04 3.06 3.32 2a7oA12 TYR 37 HB3 0.03 0.28 0.24 -0.04 2.98 3.49 2a7oA12 TYR 37 HD2 0.02 0.16 0.19 -0.04 7.15 7.48 2a7oA12 TYR 37 HE2 -0.00 0.08 0.01 -0.04 6.85 6.89 2a7oA12 ARG 38 H 0.20 0.40 -0.08 -0.55 8.46 8.43 2a7oA12 ARG 38 HA 0.13 0.11 0.66 -0.75 4.34 4.49 2a7oA12 ARG 38 HB2 0.02 -0.07 0.08 -0.04 1.90 1.88 2a7oA12 ARG 38 HB3 0.27 -0.06 0.05 -0.04 1.80 2.01 2a7oA12 ARG 38 HG2 0.08 0.27 0.17 -0.04 1.67 2.15 2a7oA12 ARG 38 HG3 -0.03 -0.00 -0.22 -0.04 1.67 1.38 2a7oA12 ARG 38 HD2 -0.36 -0.10 -0.02 -0.04 3.22 2.70 2a7oA12 ARG 38 HD3 -0.84 -0.04 -0.03 -0.04 3.22 2.27 2a7oA12 LYS 39 H 0.04 0.13 -0.64 -0.55 8.42 7.40 2a7oA12 LYS 39 HA -0.00 0.08 0.51 -0.75 4.32 4.15 2a7oA12 LYS 39 HB2 -0.02 0.07 0.03 -0.04 1.87 1.91 2a7oA12 LYS 39 HB3 -0.01 -0.08 0.02 -0.04 1.79 1.68 2a7oA12 LYS 39 HG2 -0.00 0.07 0.08 -0.04 1.46 1.57 2a7oA12 LYS 39 HG3 -0.03 -0.03 0.06 -0.04 1.46 1.42 2a7oA12 LYS 39 HD2 -0.02 -0.05 0.01 -0.04 1.69 1.59 2a7oA12 LYS 39 HD3 -0.01 0.00 -0.03 -0.04 1.68 1.59 2a7oA12 LYS 39 HE2 -0.00 0.25 -0.18 -0.04 2.99 3.02 2a7oA12 LYS 39 HE3 -0.01 -0.05 -0.07 -0.04 2.99 2.81 2a7oA12 PRO 40 HA 0.01 0.16 0.29 -0.51 4.44 4.39 2a7oA12 PRO 40 HB2 -0.00 0.02 0.04 -0.04 2.28 2.29 2a7oA12 PRO 40 HB3 -0.00 0.04 0.13 -0.04 2.02 2.15 2a7oA12 PRO 40 HG2 -0.01 0.00 0.05 -0.04 2.03 2.03 2a7oA12 PRO 40 HG3 -0.01 0.02 0.09 -0.04 2.03 2.09 2a7oA12 PRO 40 HD2 -0.01 0.04 0.22 -0.04 3.68 3.89 2a7oA12 PRO 40 HD3 -0.01 0.22 0.25 -0.04 3.65 4.07 2a7oA12 ASP 41 H -0.01 0.02 -0.64 -0.55 8.40 7.23 2a7oA12 ASP 41 HA -0.00 0.27 0.85 -0.75 4.63 4.99 2a7oA12 ASP 41 HB2 -0.01 -0.03 -0.09 -0.04 2.71 2.54 2a7oA12 ASP 41 HB3 -0.01 -0.02 -0.02 -0.04 2.70 2.60 2a7oA12 CYS 42 H -0.00 0.36 -0.33 -0.55 8.50 7.99 2a7oA12 CYS 42 HA -0.05 -0.05 0.50 -0.75 4.58 4.23 2a7oA12 CYS 42 HB2 -0.00 0.06 0.15 -0.04 2.97 3.14 2a7oA12 CYS 42 HB3 0.04 -0.01 0.05 -0.04 2.97 3.01 2a7oA12 LYS 43 H -0.05 0.08 0.20 -0.55 8.42 8.09 2a7oA12 LYS 43 HA -0.00 0.10 0.41 -0.75 4.32 4.07 2a7oA12 LYS 43 HB2 -0.02 0.02 0.15 -0.04 1.87 1.97 2a7oA12 LYS 43 HB3 -0.03 -0.02 0.12 -0.04 1.79 1.82 2a7oA12 LYS 43 HG2 0.00 0.01 -0.10 -0.04 1.46 1.33 2a7oA12 LYS 43 HG3 -0.00 -0.00 0.06 -0.04 1.46 1.47 2a7oA12 LYS 43 HD2 -0.01 -0.00 -0.00 -0.04 1.69 1.63 2a7oA12 LYS 43 HD3 -0.00 -0.03 -0.01 -0.04 1.68 1.60 2a7oA12 LYS 43 HE2 -0.01 -0.04 0.01 -0.04 2.99 2.91 2a7oA12 LYS 43 HE3 -0.01 0.00 0.02 -0.04 2.99 2.96 2a7oA12 VAL 44 H -0.00 0.08 -0.07 -0.55 8.24 7.70 2a7oA12 VAL 44 HA 0.07 0.29 0.97 -0.75 4.13 4.70 2a7oA12 VAL 44 HB 0.04 -0.03 -0.21 -0.04 2.12 1.88 2a7oA12 VAL 44 HG13 0.07 -0.03 -0.04 -0.04 0.97 0.93 2a7oA12 VAL 44 HG23 0.08 0.03 -0.10 -0.04 0.95 0.91 2a7oA12 GLY 45 H 0.13 0.61 -0.02 -0.55 8.43 8.60 2a7oA12 GLY 45 HA2 0.21 -0.08 -0.11 -0.51 4.01 3.52 2a7oA12 GLY 45 HA3 0.25 0.01 0.34 -0.51 4.01 4.10 2a7oA12 ARG 46 H 0.11 0.69 0.05 -0.55 8.46 8.76 2a7oA12 ARG 46 HA 0.14 0.39 0.67 -0.75 4.34 4.79 2a7oA12 ARG 46 HB2 0.06 0.16 -0.03 -0.04 1.90 2.05 2a7oA12 ARG 46 HB3 0.06 -0.17 0.12 -0.04 1.80 1.77 2a7oA12 ARG 46 HG2 0.05 -0.09 -0.35 -0.04 1.67 1.24 2a7oA12 ARG 46 HG3 0.06 0.24 -0.04 -0.04 1.67 1.89 2a7oA12 ARG 46 HD2 0.02 -0.12 -0.06 -0.04 3.22 3.01 2a7oA12 ARG 46 HD3 0.02 0.10 -0.14 -0.04 3.22 3.16 2a7oA12 ILE 47 H 0.17 0.75 0.16 -0.55 8.25 8.78 2a7oA12 ILE 47 HA 0.28 -0.09 0.53 -0.75 4.18 4.14 2a7oA12 ILE 47 HB 0.23 0.00 -0.00 -0.04 1.89 2.08 2a7oA12 ILE 47 HG12 -0.03 -0.06 -0.08 -0.04 1.49 1.28 2a7oA12 ILE 47 HG13 0.16 0.23 -0.08 -0.04 1.21 1.48 2a7oA12 ILE 47 HG23 0.33 -0.06 -0.14 -0.04 0.93 1.03 2a7oA12 ILE 47 HD13 0.12 -0.01 -0.01 -0.04 0.88 0.93 2a7oA12 THR 48 H 0.05 0.15 0.26 -0.55 8.28 8.20 2a7oA12 THR 48 HA 0.01 0.14 0.39 -0.75 4.39 4.17 2a7oA12 THR 48 HB -0.05 -0.02 0.05 -0.04 4.32 4.25 2a7oA12 THR 48 HG23 -0.08 0.03 0.12 -0.04 1.22 1.25 2a7oA12 THR 49 H 0.05 0.06 0.02 -0.55 8.28 7.86 2a7oA12 THR 49 HA 0.02 0.34 0.90 -0.75 4.39 4.89 2a7oA12 THR 49 HB 0.01 -0.22 0.01 -0.04 4.32 4.08 2a7oA12 THR 49 HG23 0.00 -0.01 0.12 -0.04 1.22 1.30 2a7oA12 THR 50 H 0.02 0.28 0.18 -0.55 8.28 8.20 2a7oA12 THR 50 HA 0.06 0.16 0.46 -0.75 4.39 4.31 2a7oA12 THR 50 HB -0.04 0.11 0.16 -0.04 4.32 4.51 2a7oA12 THR 50 HG23 0.01 0.02 0.07 -0.04 1.22 1.28 2a7oA12 GLU 51 H 0.05 0.14 -0.08 -0.55 8.60 8.16 2a7oA12 GLU 51 HA 0.09 0.11 0.47 -0.75 4.29 4.20 2a7oA12 GLU 51 HB2 0.04 0.07 0.03 -0.04 2.09 2.18 2a7oA12 GLU 51 HB3 0.03 0.05 0.09 -0.04 1.99 2.12 2a7oA12 GLU 51 HG2 0.01 -0.08 0.04 -0.04 2.34 2.28 2a7oA12 GLU 51 HG3 0.00 -0.00 -0.06 -0.04 2.34 2.24 2a7oA12 ASP 52 H 0.09 0.13 -0.44 -0.55 8.40 7.63 2a7oA12 ASP 52 HA 0.09 0.08 0.40 -0.75 4.63 4.45 2a7oA12 ASP 52 HB2 0.11 0.15 0.20 -0.04 2.71 3.13 2a7oA12 ASP 52 HB3 0.09 0.06 0.04 -0.04 2.70 2.84 2a7oA12 PHE 53 H 0.28 0.45 -0.09 -0.55 8.34 8.42 2a7oA12 PHE 53 HA 0.06 0.06 0.42 -0.75 4.62 4.40 2a7oA12 PHE 53 HB2 0.05 0.06 0.07 -0.04 3.15 3.29 2a7oA12 PHE 53 HB3 0.04 0.12 0.26 -0.04 3.06 3.44 2a7oA12 PHE 53 HD2 0.03 0.03 -0.12 -0.04 7.28 7.18 2a7oA12 PHE 53 HE2 0.02 0.01 -0.28 -0.04 7.38 7.08 2a7oA12 PHE 53 HZ 0.00 0.10 0.01 -0.04 7.32 7.39 2a7oA12 LYS 54 H 0.28 0.64 -0.16 -0.55 8.42 8.62 2a7oA12 LYS 54 HA 0.06 0.03 0.41 -0.75 4.32 4.06 2a7oA12 LYS 54 HB2 0.13 0.10 0.16 -0.04 1.87 2.22 2a7oA12 LYS 54 HB3 0.08 -0.03 0.03 -0.04 1.79 1.83 2a7oA12 LYS 54 HG2 0.19 -0.02 0.02 -0.04 1.46 1.61 2a7oA12 LYS 54 HG3 0.26 0.17 0.07 -0.04 1.46 1.91 2a7oA12 LYS 54 HD2 0.08 -0.02 -0.04 -0.04 1.69 1.67 2a7oA12 LYS 54 HD3 0.09 -0.06 -0.08 -0.04 1.68 1.59 2a7oA12 LYS 54 HE2 0.06 0.01 -0.01 -0.04 2.99 3.01 2a7oA12 LYS 54 HE3 0.06 0.00 -0.01 -0.04 2.99 3.00 2a7oA12 HIS 55 H 0.20 0.42 -0.25 -0.55 8.41 8.23 2a7oA12 HIS 55 HA 0.02 0.01 0.41 -0.75 4.63 4.32 2a7oA12 HIS 55 HB2 0.05 0.06 0.13 -0.04 3.26 3.46 2a7oA12 HIS 55 HB3 0.12 0.09 0.23 -0.04 3.20 3.59 2a7oA12 HIS 55 HD2 0.02 -0.00 -0.00 -0.04 6.97 6.95 2a7oA12 HIS 55 HE1 0.11 0.03 -0.06 -0.04 7.75 7.78 2a7oA12 LEU 56 H 0.18 0.70 -0.11 -0.55 8.37 8.59 2a7oA12 LEU 56 HA 0.06 -0.01 0.45 -0.75 4.35 4.10 2a7oA12 LEU 56 HB2 -0.15 0.18 0.15 -0.04 1.64 1.78 2a7oA12 LEU 56 HB3 -0.30 0.06 -0.01 -0.04 1.64 1.35 2a7oA12 LEU 56 HG -0.78 -0.03 -0.02 -0.04 1.64 0.77 2a7oA12 LEU 56 HD13 -0.53 0.01 -0.06 -0.04 0.93 0.32 2a7oA12 LEU 56 HD23 0.19 -0.02 0.01 -0.04 0.89 1.02 2a7oA12 ALA 57 H -0.22 0.72 -0.11 -0.55 8.40 8.24 2a7oA12 ALA 57 HA -0.21 -0.01 0.36 -0.75 4.34 3.73 2a7oA12 ALA 57 HB3 -0.28 0.03 0.10 -0.04 1.41 1.22 2a7oA12 ARG 58 H -0.10 0.52 -0.37 -0.55 8.46 7.96 2a7oA12 ARG 58 HA -0.07 -0.01 0.39 -0.75 4.34 3.90 2a7oA12 ARG 58 HB2 -0.15 0.26 0.26 -0.04 1.90 2.23 2a7oA12 ARG 58 HB3 -0.13 -0.06 0.02 -0.04 1.80 1.59 2a7oA12 ARG 58 HG2 -0.04 0.27 0.09 -0.04 1.67 1.95 2a7oA12 ARG 58 HG3 -0.06 -0.07 0.00 -0.04 1.67 1.51 2a7oA12 ARG 58 HD2 -0.07 -0.02 0.02 -0.04 3.22 3.10 2a7oA12 ARG 58 HD3 -0.05 -0.03 0.01 -0.04 3.22 3.11 2a7oA12 LYS 59 H -0.14 0.62 0.00 -0.55 8.42 8.35 2a7oA12 LYS 59 HA -0.05 -0.00 0.31 -0.75 4.32 3.82 2a7oA12 LYS 59 HB2 -0.05 0.11 0.21 -0.04 1.87 2.10 2a7oA12 LYS 59 HB3 -0.02 -0.05 0.00 -0.04 1.79 1.68 2a7oA12 LYS 59 HG2 -0.36 0.08 0.12 -0.04 1.46 1.25 2a7oA12 LYS 59 HG3 -0.13 -0.06 -0.07 -0.04 1.46 1.16 2a7oA12 LYS 59 HD2 -0.07 -0.03 0.01 -0.04 1.69 1.57 2a7oA12 LYS 59 HD3 -0.19 -0.01 -0.02 -0.04 1.68 1.42 2a7oA12 LYS 59 HE2 0.24 -0.01 -0.04 -0.04 2.99 3.14 2a7oA12 LYS 59 HE3 0.10 -0.02 -0.03 -0.04 2.99 2.99 2a7oA12 LEU 60 H -0.10 0.80 -0.10 -0.55 8.37 8.43 2a7oA12 LEU 60 HA -0.04 0.04 0.34 -0.75 4.35 3.94 2a7oA12 LEU 60 HB2 -0.10 0.08 0.09 -0.04 1.64 1.68 2a7oA12 LEU 60 HB3 -0.03 -0.05 0.01 -0.04 1.64 1.53 2a7oA12 LEU 60 HG -0.19 0.09 0.07 -0.04 1.64 1.57 2a7oA12 LEU 60 HD13 -0.20 -0.01 -0.14 -0.04 0.93 0.55 2a7oA12 LEU 60 HD23 -0.70 -0.02 -0.05 -0.04 0.89 0.08 2a7oA12 THR 61 H -0.05 0.62 -0.09 -0.55 8.28 8.21 2a7oA12 THR 61 HA -0.05 -0.04 0.37 -0.75 4.39 3.91 2a7oA12 THR 61 HB -0.05 0.15 0.18 -0.04 4.32 4.57 2a7oA12 THR 61 HG23 -0.18 -0.03 -0.03 -0.04 1.22 0.94 2a7oA12 HIS 62 H 0.05 0.54 -0.32 -0.55 8.41 8.14 2a7oA12 HIS 62 HA -0.03 0.01 0.36 -0.75 4.63 4.21 2a7oA12 HIS 62 HB2 -0.06 0.04 0.07 -0.04 3.26 3.28 2a7oA12 HIS 62 HB3 -0.06 0.15 0.13 -0.04 3.20 3.38 2a7oA12 HIS 62 HD2 -0.02 -0.02 0.00 -0.04 6.97 6.89 2a7oA12 HIS 62 HE1 -0.02 0.00 -0.04 -0.04 7.75 7.65 2a7oA12 GLY 63 H -0.01 0.50 -0.12 -0.55 8.43 8.25 2a7oA12 GLY 63 HA2 -0.17 0.03 0.40 -0.51 4.01 3.76 2a7oA12 GLY 63 HA3 -0.12 0.09 0.33 -0.51 4.01 3.80 2a7oA12 VAL 64 H -0.10 0.64 -0.09 -0.55 8.24 8.15 2a7oA12 VAL 64 HA -0.26 0.05 0.44 -0.75 4.13 3.60 2a7oA12 VAL 64 HB 0.05 0.09 0.10 -0.04 2.12 2.32 2a7oA12 VAL 64 HG13 0.02 -0.02 -0.06 -0.04 0.97 0.87 2a7oA12 VAL 64 HG23 -0.05 0.04 0.02 -0.04 0.95 0.92 2a7oA12 MET 65 H -0.02 0.30 -0.42 -0.55 8.47 7.79 2a7oA12 MET 65 HA 0.12 -0.05 0.25 -0.75 4.52 4.09 2a7oA12 MET 65 HB2 0.26 0.10 0.12 -0.04 2.15 2.59 2a7oA12 MET 65 HB3 -0.04 0.20 0.20 -0.04 2.03 2.35 2a7oA12 MET 65 HG2 0.01 0.02 -0.17 -0.04 2.63 2.45 2a7oA12 MET 65 HG3 0.29 -0.10 0.01 -0.04 2.56 2.72 2a7oA12 MET 65 HE3 0.10 -0.01 -0.03 -0.04 2.10 2.12 2a7oA12 ASN 66 H -0.23 0.60 -0.13 -0.55 8.53 8.23 2a7oA12 ASN 66 HA -0.19 -0.01 0.44 -0.75 4.76 4.25 2a7oA12 ASN 66 HB2 -0.25 0.14 0.20 -0.04 2.88 2.92 2a7oA12 ASN 66 HB3 -0.20 -0.04 -0.03 -0.04 2.79 2.49 2a7oA12 ASN 66 HD21 -0.44 -0.03 -0.02 -0.04 7.03 6.50 2a7oA12 ASN 66 HD22 -0.23 -0.06 -0.01 -0.04 7.74 7.40 2a7oA12 LYS 67 H -0.26 0.55 -0.24 -0.55 8.42 7.92 2a7oA12 LYS 67 HA -0.56 0.03 0.36 -0.75 4.32 3.40 2a7oA12 LYS 67 HB2 -0.30 0.11 0.20 -0.04 1.87 1.84 2a7oA12 LYS 67 HB3 -0.46 -0.06 0.01 -0.04 1.79 1.24 2a7oA12 LYS 67 HG2 -0.33 0.31 0.07 -0.04 1.46 1.48 2a7oA12 LYS 67 HG3 -0.38 -0.06 -0.02 -0.04 1.46 0.96 2a7oA12 LYS 67 HD2 -0.24 -0.03 0.00 -0.04 1.69 1.39 2a7oA12 LYS 67 HD3 -0.31 -0.02 -0.01 -0.04 1.68 1.30 2a7oA12 LYS 67 HE2 -0.19 0.01 -0.03 -0.04 2.99 2.75 2a7oA12 LYS 67 HE3 -0.24 -0.01 -0.03 -0.04 2.99 2.66 2a7oA12 GLU 68 H -0.24 0.62 -0.08 -0.55 8.60 8.35 2a7oA12 GLU 68 HA -0.20 0.11 0.65 -0.75 4.29 4.10 2a7oA12 GLU 68 HB2 -0.15 -0.06 0.02 -0.04 2.09 1.86 2a7oA12 GLU 68 HB3 -0.15 0.01 0.05 -0.04 1.99 1.85 2a7oA12 GLU 68 HG2 -0.18 0.40 0.12 -0.04 2.34 2.64 2a7oA12 GLU 68 HG3 -0.29 -0.03 -0.01 -0.04 2.34 1.98 2a7oA12 LEU 69 H -0.17 0.72 -0.03 -0.55 8.37 8.34 2a7oA12 LEU 69 HA -0.10 -0.10 0.39 -0.75 4.35 3.79 2a7oA12 LEU 69 HB2 -0.11 0.11 0.11 -0.04 1.64 1.71 2a7oA12 LEU 69 HB3 -0.07 -0.01 0.07 -0.04 1.64 1.58 2a7oA12 LEU 69 HG -0.12 0.10 0.07 -0.04 1.64 1.64 2a7oA12 LEU 69 HD13 -0.04 -0.02 -0.05 -0.04 0.93 0.78 2a7oA12 LEU 69 HD23 -0.09 -0.02 -0.11 -0.04 0.89 0.64 2a7oA12 LYS 70 H -0.21 0.45 -0.50 -0.55 8.42 7.60 2a7oA12 LYS 70 HA -0.02 0.12 0.85 -0.75 4.32 4.51 2a7oA12 LYS 70 HB2 0.00 -0.07 0.09 -0.04 1.87 1.85 2a7oA12 LYS 70 HB3 -0.11 0.02 0.06 -0.04 1.79 1.72 2a7oA12 LYS 70 HG2 -0.49 0.18 0.22 -0.04 1.46 1.33 2a7oA12 LYS 70 HG3 -0.24 -0.02 -0.17 -0.04 1.46 0.99 2a7oA12 LYS 70 HD2 -0.16 -0.02 -0.11 -0.04 1.69 1.36 2a7oA12 LYS 70 HD3 -0.31 -0.05 -0.03 -0.04 1.68 1.25 2a7oA12 LYS 70 HE2 0.05 -0.03 -0.03 -0.04 2.99 2.94 2a7oA12 LYS 70 HE3 0.22 -0.01 -0.05 -0.04 2.99 3.11 2a7oA12 TYR 71 H -0.12 0.38 -0.01 -0.55 8.29 7.99 2a7oA12 TYR 71 HA -0.04 0.12 0.74 -0.75 4.56 4.63 2a7oA12 TYR 71 HB2 -0.06 -0.01 0.14 -0.04 3.06 3.09 2a7oA12 TYR 71 HB3 -0.04 -0.06 0.08 -0.04 2.98 2.91 2a7oA12 TYR 71 HD2 -0.04 -0.00 -0.27 -0.04 7.15 6.79 2a7oA12 TYR 71 HE2 -0.04 -0.03 -0.04 -0.04 6.85 6.70 2a7oA12 CYS 72 H 0.01 0.51 0.09 -0.55 8.50 8.56 2a7oA12 CYS 72 HA 0.01 0.12 0.70 -0.75 4.58 4.65 2a7oA12 CYS 72 HB2 -0.06 0.15 0.02 -0.04 2.97 3.04 2a7oA12 CYS 72 HB3 -0.05 -0.03 -0.05 -0.04 2.97 2.80 2a7oA12 LYS 73 H -0.03 0.16 -0.06 -0.55 8.42 7.93 2a7oA12 LYS 73 HA -0.03 0.47 0.47 -0.75 4.32 4.47 2a7oA12 LYS 73 HB2 -0.01 0.13 0.00 -0.04 1.87 1.95 2a7oA12 LYS 73 HB3 -0.01 -0.07 0.02 -0.04 1.79 1.69 2a7oA12 LYS 73 HG2 0.00 0.09 -0.03 -0.04 1.46 1.48 2a7oA12 LYS 73 HG3 0.02 -0.10 -0.76 -0.04 1.46 0.58 2a7oA12 LYS 73 HD2 0.02 0.09 -0.10 -0.04 1.69 1.65 2a7oA12 LYS 73 HD3 0.01 -0.01 -0.19 -0.04 1.68 1.45 2a7oA12 LYS 73 HE2 -0.00 -0.05 -0.04 -0.04 2.99 2.86 2a7oA12 LYS 73 HE3 0.00 0.00 -0.01 -0.04 2.99 2.94 2a7oA12 ASN 74 H -0.03 0.72 -0.40 -0.55 8.53 8.28 2a7oA12 ASN 74 HA -0.03 0.19 0.73 -0.75 4.76 4.91 2a7oA12 ASN 74 HB2 -0.03 0.06 0.15 -0.04 2.88 3.02 2a7oA12 ASN 74 HB3 -0.02 -0.12 0.06 -0.04 2.79 2.66 2a7oA12 ASN 74 HD21 -0.02 0.00 0.07 -0.04 7.03 7.04 2a7oA12 ASN 74 HD22 -0.01 0.00 0.03 -0.04 7.74 7.72 2a7oA12 PRO 75 HA -0.10 0.07 0.34 -0.51 4.44 4.25 2a7oA12 PRO 75 HB2 -0.04 0.01 0.16 -0.04 2.28 2.37 2a7oA12 PRO 75 HB3 -0.06 0.07 0.12 -0.04 2.02 2.11 2a7oA12 PRO 75 HG2 -0.02 0.09 0.06 -0.04 2.03 2.11 2a7oA12 PRO 75 HG3 -0.02 0.09 0.08 -0.04 2.03 2.14 2a7oA12 PRO 75 HD2 -0.03 0.03 0.23 -0.04 3.68 3.87 2a7oA12 PRO 75 HD3 -0.03 0.43 0.30 -0.04 3.65 4.31 2a7oA12 GLU 76 H -0.04 0.13 -1.03 -0.55 8.60 7.11 2a7oA12 GLU 76 HA -0.03 0.10 0.39 -0.75 4.29 3.99 2a7oA12 GLU 76 HB2 -0.03 -0.06 0.02 -0.04 2.09 1.98 2a7oA12 GLU 76 HB3 -0.03 0.09 -0.05 -0.04 1.99 1.96 2a7oA12 GLU 76 HG2 -0.02 0.05 0.03 -0.04 2.34 2.36 2a7oA12 GLU 76 HG3 -0.02 -0.04 0.04 -0.04 2.34 2.27 2a7oA12 ASP 77 H -0.08 0.05 -0.60 -0.55 8.40 7.24 2a7oA12 ASP 77 HA -0.07 0.14 0.65 -0.75 4.63 4.60 2a7oA12 ASP 77 HB2 -0.05 0.01 -0.05 -0.04 2.71 2.58 2a7oA12 ASP 77 HB3 -0.08 0.11 0.01 -0.04 2.70 2.70 2a7oA12 LEU 78 H -0.13 0.14 -0.37 -0.55 8.37 7.46 2a7oA12 LEU 78 HA -0.43 0.02 0.22 -0.75 4.35 3.40 2a7oA12 LEU 78 HB2 -0.22 -0.06 0.06 -0.04 1.64 1.38 2a7oA12 LEU 78 HB3 -0.17 0.19 0.26 -0.04 1.64 1.88 2a7oA12 LEU 78 HG -0.75 0.01 -0.19 -0.04 1.64 0.68 2a7oA12 LEU 78 HD13 -0.58 -0.00 -0.04 -0.04 0.93 0.27 2a7oA12 LEU 78 HD23 -0.01 0.01 -0.02 -0.04 0.89 0.82 2a7oA12 GLU 79 H -0.35 0.36 0.41 -0.55 8.60 8.47 2a7oA12 GLU 79 HA 0.00 0.11 0.68 -0.75 4.29 4.33 2a7oA12 GLU 79 HB2 -0.06 0.12 -0.41 -0.04 2.09 1.69 2a7oA12 GLU 79 HB3 -0.08 -0.01 0.00 -0.04 1.99 1.86 2a7oA12 GLU 79 HG2 -0.02 0.01 -0.13 -0.04 2.34 2.16 2a7oA12 GLU 79 HG3 -0.00 -0.07 -0.45 -0.04 2.34 1.77 2a7oA12 CYS 80 H 0.19 0.21 0.04 -0.55 8.50 8.39 2a7oA12 CYS 80 HA 0.21 0.11 0.72 -0.75 4.58 4.87 2a7oA12 CYS 80 HB2 0.16 0.09 0.12 -0.04 2.97 3.29 2a7oA12 CYS 80 HB3 0.06 0.00 0.19 -0.04 2.97 3.18 2a7oA12 ASN 81 H -0.02 0.50 0.01 -0.55 8.53 8.47 2a7oA12 ASN 81 HA -0.03 0.35 0.86 -0.75 4.76 5.18 2a7oA12 ASN 81 HB2 -0.02 -0.08 0.17 -0.04 2.88 2.91 2a7oA12 ASN 81 HB3 -0.03 0.11 -0.06 -0.04 2.79 2.77 2a7oA12 ASN 81 HD21 -0.07 0.15 0.06 -0.04 7.03 7.13 2a7oA12 ASN 81 HD22 -0.06 0.03 0.07 -0.04 7.74 7.74 2a7oA12 GLU 82 H -0.02 0.20 0.15 -0.55 8.60 8.38 2a7oA12 GLU 82 HA -0.02 0.14 0.26 -0.75 4.29 3.92 2a7oA12 GLU 82 HB2 -0.01 -0.17 0.24 -0.04 2.09 2.11 2a7oA12 GLU 82 HB3 -0.01 0.10 0.02 -0.04 1.99 2.06 2a7oA12 GLU 82 HG2 -0.01 0.07 0.07 -0.04 2.34 2.43 2a7oA12 GLU 82 HG3 -0.01 -0.05 0.15 -0.04 2.34 2.39 2a7oA12 ASN 83 H -0.00 0.10 -0.01 -0.55 8.53 8.06 2a7oA12 ASN 83 HA 0.08 0.11 0.39 -0.75 4.76 4.59 2a7oA12 ASN 83 HB2 0.01 0.04 0.12 -0.04 2.88 3.00 2a7oA12 ASN 83 HB3 -0.01 -0.07 0.09 -0.04 2.79 2.77 2a7oA12 ASN 83 HD21 -0.02 0.00 -0.02 -0.04 7.03 6.96 2a7oA12 ASN 83 HD22 0.00 0.05 -0.05 -0.04 7.74 7.70 2a7oA12 VAL 84 H -0.02 0.01 -0.37 -0.55 8.24 7.31 2a7oA12 VAL 84 HA -0.01 0.09 0.21 -0.75 4.13 3.68 2a7oA12 VAL 84 HB -0.02 -0.09 0.25 -0.04 2.12 2.22 2a7oA12 VAL 84 HG13 0.13 0.01 -0.07 -0.04 0.97 0.99 2a7oA12 VAL 84 HG23 -0.10 0.05 0.12 -0.04 0.95 0.98 2a7oA12 LYS 85 H -0.10 0.74 -0.09 -0.55 8.42 8.42 2a7oA12 LYS 85 HA -0.46 -0.00 0.35 -0.75 4.32 3.46 2a7oA12 LYS 85 HB2 -0.10 0.08 0.15 -0.04 1.87 1.97 2a7oA12 LYS 85 HB3 -0.24 -0.02 0.01 -0.04 1.79 1.49 2a7oA12 LYS 85 HG2 -1.33 -0.04 -0.03 -0.04 1.46 0.01 2a7oA12 LYS 85 HG3 -0.34 0.22 -0.14 -0.04 1.46 1.16 2a7oA12 LYS 85 HD2 -0.11 -0.08 -0.18 -0.04 1.69 1.28 2a7oA12 LYS 85 HD3 -0.19 -0.01 -0.05 -0.04 1.68 1.39 2a7oA12 LYS 85 HE2 -0.25 -0.03 -0.06 -0.04 2.99 2.60 2a7oA12 LYS 85 HE3 -0.14 0.08 -0.26 -0.04 2.99 2.63 2a7oA12 HIS 86 H 0.11 0.69 -0.16 -0.55 8.41 8.51 2a7oA12 HIS 86 HA 0.10 -0.01 0.28 -0.75 4.63 4.25 2a7oA12 HIS 86 HB2 0.04 -0.01 0.10 -0.04 3.26 3.35 2a7oA12 HIS 86 HB3 0.03 0.17 0.23 -0.04 3.20 3.59 2a7oA12 HIS 86 HD2 0.06 -0.02 0.02 -0.04 6.97 6.99 2a7oA12 HIS 86 HE1 0.03 0.00 -0.03 -0.04 7.75 7.71 2a7oA12 LYS 87 H 0.06 0.57 -0.12 -0.55 8.42 8.38 2a7oA12 LYS 87 HA -0.12 0.00 0.36 -0.75 4.32 3.80 2a7oA12 LYS 87 HB2 -0.00 0.14 0.18 -0.04 1.87 2.15 2a7oA12 LYS 87 HB3 -0.04 -0.04 0.05 -0.04 1.79 1.72 2a7oA12 LYS 87 HG2 -0.02 -0.03 0.03 -0.04 1.46 1.40 2a7oA12 LYS 87 HG3 0.01 0.03 0.09 -0.04 1.46 1.54 2a7oA12 LYS 87 HD2 0.02 -0.06 -0.09 -0.04 1.69 1.52 2a7oA12 LYS 87 HD3 0.00 0.03 -0.23 -0.04 1.68 1.44 2a7oA12 LYS 87 HE2 -0.05 0.03 -0.01 -0.04 2.99 2.92 2a7oA12 LYS 87 HE3 -0.03 0.01 -0.04 -0.04 2.99 2.89 2a7oA12 THR 88 H 0.10 0.45 -0.39 -0.55 8.28 7.89 2a7oA12 THR 88 HA 0.18 -0.00 0.25 -0.75 4.39 4.06 2a7oA12 THR 88 HB 0.26 0.16 0.29 -0.04 4.32 4.99 2a7oA12 THR 88 HG23 0.32 -0.01 -0.13 -0.04 1.22 1.36 2a7oA12 LYS 89 H 0.34 0.71 0.16 -0.55 8.42 9.08 2a7oA12 LYS 89 HA 0.09 0.02 0.28 -0.75 4.32 3.96 2a7oA12 LYS 89 HB2 0.08 0.01 0.05 -0.04 1.87 1.96 2a7oA12 LYS 89 HB3 -0.03 -0.01 0.10 -0.04 1.79 1.82 2a7oA12 LYS 89 HG2 0.36 -0.06 -0.02 -0.04 1.46 1.69 2a7oA12 LYS 89 HG3 0.45 0.48 0.15 -0.04 1.46 2.49 2a7oA12 LYS 89 HD2 0.25 -0.06 0.05 -0.04 1.69 1.89 2a7oA12 LYS 89 HD3 0.15 -0.03 0.06 -0.04 1.68 1.82 2a7oA12 LYS 89 HE2 0.12 0.00 -0.06 -0.04 2.99 3.01 2a7oA12 LYS 89 HE3 0.18 -0.04 -0.04 -0.04 2.99 3.05 2a7oA12 GLU 90 H 0.09 0.53 -0.22 -0.55 8.60 8.46 2a7oA12 GLU 90 HA 0.06 0.03 0.55 -0.75 4.29 4.17 2a7oA12 GLU 90 HB2 -0.07 0.14 0.09 -0.04 2.09 2.22 2a7oA12 GLU 90 HB3 -0.00 -0.06 0.04 -0.04 1.99 1.93 2a7oA12 GLU 90 HG2 0.04 0.11 0.08 -0.04 2.34 2.53 2a7oA12 GLU 90 HG3 -0.04 -0.05 0.01 -0.04 2.34 2.22 2a7oA12 TYR 91 H 0.16 0.43 -0.22 -0.55 8.29 8.10 2a7oA12 TYR 91 HA 0.01 0.00 0.43 -0.75 4.56 4.25 2a7oA12 TYR 91 HB2 -0.02 -0.03 0.13 -0.04 3.06 3.11 2a7oA12 TYR 91 HB3 -0.01 0.14 0.29 -0.04 2.98 3.36 2a7oA12 TYR 91 HD2 -0.03 0.02 -0.00 -0.04 7.15 7.09 2a7oA12 TYR 91 HE2 -0.13 -0.01 -0.02 -0.04 6.85 6.65 2a7oA12 ILE 92 H 0.06 0.82 0.05 -0.55 8.25 8.63 2a7oA12 ILE 92 HA -0.30 -0.04 0.38 -0.75 4.18 3.46 2a7oA12 ILE 92 HB -0.02 0.17 0.16 -0.04 1.89 2.16 2a7oA12 ILE 92 HG12 0.06 0.10 0.05 -0.04 1.49 1.67 2a7oA12 ILE 92 HG13 0.01 -0.08 -0.15 -0.04 1.21 0.96 2a7oA12 ILE 92 HG23 -0.24 -0.01 -0.21 -0.04 0.93 0.44 2a7oA12 ILE 92 HD13 -0.10 -0.02 -0.04 -0.04 0.88 0.67 2a7oA12 LYS 93 H 0.01 0.57 -0.19 -0.55 8.42 8.26 2a7oA12 LYS 93 HA 0.13 0.04 0.37 -0.75 4.32 4.11 2a7oA12 LYS 93 HB2 0.05 0.13 0.23 -0.04 1.87 2.23 2a7oA12 LYS 93 HB3 0.07 -0.04 0.07 -0.04 1.79 1.85 2a7oA12 LYS 93 HG2 0.15 -0.03 0.06 -0.04 1.46 1.60 2a7oA12 LYS 93 HG3 0.09 0.31 0.16 -0.04 1.46 1.98 2a7oA12 LYS 93 HD2 0.06 -0.03 0.03 -0.04 1.69 1.72 2a7oA12 LYS 93 HD3 0.06 -0.03 0.02 -0.04 1.68 1.69 2a7oA12 LYS 93 HE2 0.06 -0.00 -0.00 -0.04 2.99 3.01 2a7oA12 LYS 93 HE3 0.07 0.01 -0.07 -0.04 2.99 2.96 2a7oA12 LYS 94 H -0.01 0.53 -0.21 -0.55 8.42 8.18 2a7oA12 LYS 94 HA -0.01 -0.01 0.06 -0.75 4.32 3.60 2a7oA12 LYS 94 HB2 0.02 -0.01 0.12 -0.04 1.87 1.96 2a7oA12 LYS 94 HB3 0.01 0.09 0.17 -0.04 1.79 2.02 2a7oA12 LYS 94 HG2 -0.01 0.00 -0.15 -0.04 1.46 1.26 2a7oA12 LYS 94 HG3 0.01 -0.04 0.03 -0.04 1.46 1.41 2a7oA12 LYS 94 HD2 0.04 -0.02 -0.01 -0.04 1.69 1.66 2a7oA12 LYS 94 HD3 0.08 0.01 -0.03 -0.04 1.68 1.70 2a7oA12 LYS 94 HE2 0.02 0.01 -0.05 -0.04 2.99 2.94 2a7oA12 LYS 94 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 2a7oA12 TYR 95 H -0.12 0.68 -0.20 -0.55 8.29 8.10 2a7oA12 TYR 95 HA -0.26 -0.01 0.43 -0.75 4.56 3.97 2a7oA12 TYR 95 HB2 -0.88 -0.01 0.07 -0.04 3.06 2.20 2a7oA12 TYR 95 HB3 -0.52 0.16 0.22 -0.04 2.98 2.81 2a7oA12 TYR 95 HD2 -0.22 0.05 -0.03 -0.04 7.15 6.91 2a7oA12 TYR 95 HE2 0.03 -0.09 -0.04 -0.04 6.85 6.72 2a7oA12 MET 96 H -0.10 0.84 0.03 -0.55 8.47 8.69 2a7oA12 MET 96 HA -0.15 -0.07 0.35 -0.75 4.52 3.91 2a7oA12 MET 96 HB2 -0.02 0.14 0.08 -0.04 2.15 2.30 2a7oA12 MET 96 HB3 0.03 -0.05 0.08 -0.04 2.03 2.06 2a7oA12 MET 96 HG2 -0.01 -0.15 -0.00 -0.04 2.63 2.43 2a7oA12 MET 96 HG3 -0.32 0.27 0.04 -0.04 2.56 2.51 2a7oA12 MET 96 HE3 -0.17 -0.03 0.03 -0.04 2.10 1.89 2a7oA12 GLN 97 H -0.09 0.44 -0.60 -0.55 8.47 7.68 2a7oA12 GLN 97 HA 0.01 0.02 0.37 -0.75 4.36 4.01 2a7oA12 GLN 97 HB2 -0.05 0.17 0.03 -0.04 2.15 2.25 2a7oA12 GLN 97 HB3 -0.01 -0.09 0.07 -0.04 2.02 1.94 2a7oA12 GLN 97 HG2 -0.00 0.26 -0.20 -0.04 2.40 2.42 2a7oA12 GLN 97 HG3 0.01 -0.11 -0.09 -0.04 2.39 2.17 2a7oA12 GLN 97 HE21 0.08 0.53 0.01 -0.04 6.97 7.55 2a7oA12 GLN 97 HE22 0.19 -0.03 -0.14 -0.04 7.69 7.67 2a7oA12 LYS 98 H -0.32 0.49 -0.40 -0.55 8.42 7.63 2a7oA12 LYS 98 HA -0.14 0.08 0.49 -0.75 4.32 3.98 2a7oA12 LYS 98 HB2 -0.25 -0.04 0.07 -0.04 1.87 1.60 2a7oA12 LYS 98 HB3 -0.27 0.02 0.10 -0.04 1.79 1.60 2a7oA12 LYS 98 HG2 -0.68 -0.10 0.08 -0.04 1.46 0.72 2a7oA12 LYS 98 HG3 -1.02 0.27 0.16 -0.04 1.46 0.82 2a7oA12 LYS 98 HD2 -1.36 -0.15 -0.17 -0.04 1.69 -0.02 2a7oA12 LYS 98 HD3 -0.96 0.02 -0.57 -0.04 1.68 0.13 2a7oA12 LYS 98 HE2 -0.25 -0.06 -0.05 -0.04 2.99 2.59 2a7oA12 LYS 98 HE3 -0.23 0.26 -0.22 -0.04 2.99 2.76 2a7oA12 PHE 99 H -0.25 0.28 -0.26 -0.55 8.34 7.56 2a7oA12 PHE 99 HA -0.04 0.05 0.47 -0.75 4.62 4.35 2a7oA12 PHE 99 HB2 -0.00 0.12 -0.08 -0.04 3.15 3.15 2a7oA12 PHE 99 HB3 0.04 0.19 0.11 -0.04 3.06 3.36 2a7oA12 PHE 99 HD2 -0.07 0.13 -0.01 -0.04 7.28 7.30 2a7oA12 PHE 99 HE2 -0.08 -0.02 -0.20 -0.04 7.38 7.04 2a7oA12 PHE 99 HZ 0.30 -0.05 -0.09 -0.04 7.32 7.44 2a7oA12 GLY 100 H 0.09 0.26 -0.28 -0.55 8.43 7.95 2a7oA12 GLY 100 HA2 0.04 0.11 0.26 -0.51 4.01 3.91 2a7oA12 GLY 100 HA3 0.06 0.09 0.88 -0.51 4.01 4.52 2a7oA12 ALA 101 H 0.05 0.17 0.19 -0.55 8.40 8.27 2a7oA12 ALA 101 HA 0.05 0.28 0.57 -0.75 4.34 4.49 2a7oA12 ALA 101 HB3 0.03 0.00 0.12 -0.04 1.41 1.52 2a7oA12 VAL 102 H 0.06 0.17 -0.01 -0.55 8.24 7.90 2a7oA12 VAL 102 HA 0.07 0.19 1.01 -0.75 4.13 4.64 2a7oA12 VAL 102 HB -0.02 0.04 -0.11 -0.04 2.12 2.00 2a7oA12 VAL 102 HG13 0.02 0.04 -0.12 -0.04 0.97 0.87 2a7oA12 VAL 102 HG23 0.01 -0.02 -0.04 -0.04 0.95 0.86 2a7oA12 TYR 103 H 0.06 0.83 0.03 -0.55 8.29 8.66 2a7oA12 TYR 103 HA -0.59 0.06 0.41 -0.75 4.56 3.69 2a7oA12 TYR 103 HB2 -0.26 0.13 -0.28 -0.04 3.06 2.60 2a7oA12 TYR 103 HB3 -0.18 -0.01 -0.11 -0.04 2.98 2.65 2a7oA12 TYR 103 HD2 -1.42 -0.05 -0.11 -0.04 7.15 5.53 2a7oA12 TYR 103 HE2 -0.14 0.03 -0.14 -0.04 6.85 6.55 2a7oA12 LYS 104 H -0.46 0.27 0.11 -0.55 8.42 7.78 2a7oA12 LYS 104 HA -0.42 0.19 0.94 -0.75 4.32 4.27 2a7oA12 LYS 104 HB2 -0.05 -0.06 0.10 -0.04 1.87 1.82 2a7oA12 LYS 104 HB3 -0.09 0.06 -0.11 -0.04 1.79 1.61 2a7oA12 LYS 104 HG2 0.12 0.22 0.13 -0.04 1.46 1.90 2a7oA12 LYS 104 HG3 0.22 -0.08 0.20 -0.04 1.46 1.76 2a7oA12 LYS 104 HD2 0.08 0.10 0.10 -0.04 1.69 1.92 2a7oA12 LYS 104 HD3 0.03 -0.08 0.03 -0.04 1.68 1.62 2a7oA12 LYS 104 HE2 0.04 0.14 0.03 -0.04 2.99 3.16 2a7oA12 LYS 104 HE3 0.02 -0.03 0.04 -0.04 2.99 2.98 2a7oA12 PRO 105 HA 0.43 0.09 0.29 -0.51 4.44 4.73 2a7oA12 PRO 105 HB2 0.01 0.07 -0.07 -0.04 2.28 2.25 2a7oA12 PRO 105 HB3 0.24 0.04 0.05 -0.04 2.02 2.30 2a7oA12 PRO 105 HG2 -0.34 0.03 0.01 -0.04 2.03 1.69 2a7oA12 PRO 105 HG3 -0.58 0.03 0.02 -0.04 2.03 1.47 2a7oA12 PRO 105 HD2 -0.54 0.14 0.16 -0.04 3.68 3.40 2a7oA12 PRO 105 HD3 -1.74 0.17 -0.18 -0.04 3.65 1.86 2a7oA12 LYS 106 H -0.07 0.10 -0.31 -0.55 8.42 7.58 2a7oA12 LYS 106 HA 0.03 0.08 0.50 -0.75 4.32 4.18 2a7oA12 LYS 106 HB2 -0.01 0.03 -0.04 -0.04 1.87 1.82 2a7oA12 LYS 106 HB3 0.00 0.04 0.06 -0.04 1.79 1.86 2a7oA12 LYS 106 HG2 -0.04 0.02 0.02 -0.04 1.46 1.42 2a7oA12 LYS 106 HG3 -0.09 -0.09 0.01 -0.04 1.46 1.25 2a7oA12 LYS 106 HD2 -0.06 -0.02 0.00 -0.04 1.69 1.57 2a7oA12 LYS 106 HD3 -0.05 0.02 -0.01 -0.04 1.68 1.60 2a7oA12 LYS 106 HE2 -0.01 0.04 -0.00 -0.04 2.99 2.97 2a7oA12 LYS 106 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.93 2a7oA12 GLU 107 H 0.17 0.41 -0.33 -0.55 8.60 8.30 2a7oA12 GLU 107 HA 0.07 0.23 0.93 -0.75 4.29 4.76 2a7oA12 GLU 107 HB2 0.04 -0.00 0.14 -0.04 2.09 2.23 2a7oA12 GLU 107 HB3 0.07 -0.07 -0.01 -0.04 1.99 1.93 2a7oA12 GLU 107 HG2 0.27 0.26 0.12 -0.04 2.34 2.96 2a7oA12 GLU 107 HG3 0.09 -0.05 -0.22 -0.04 2.34 2.12 2a7oA12 ASP 108 H 0.22 0.42 -0.29 -0.55 8.40 8.21 2a7oA12 ASP 108 HA 0.07 0.05 0.34 -0.75 4.63 4.33 2a7oA12 ASP 108 HB2 0.59 -0.07 0.09 -0.04 2.71 3.28 2a7oA12 ASP 108 HB3 0.32 0.33 0.19 -0.04 2.70 3.50 2a7oA12 THR 109 H 0.21 0.08 0.05 -0.55 8.28 8.07 2a7oA12 THR 109 HA 0.07 0.14 0.11 -0.75 4.39 3.96 2a7oA12 THR 109 HB 0.11 0.02 0.05 -0.04 4.32 4.46 2a7oA12 THR 109 HG23 0.12 0.01 0.04 -0.04 1.22 1.35