============================================================================= 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 -0.411 -5.297 0.559 -99.200 -91.000 PHE 20 1.000 3.871 1.125 -6.344 -99.200 -91.000 TYR 28 0.840 1.744 13.112 -4.790 -99.200 -91.000 PHE 44 1.000 7.270 10.234 2.303 -99.200 -91.000 HIS 46 0.900 -1.163 10.680 9.811 -99.200 -91.000 HIS 53 0.900 -4.466 -0.586 8.004 -99.200 -91.000 TYR 62 0.840 -13.676 -3.510 -2.701 -99.200 -91.000 HIS 77 0.900 -3.722 0.043 -13.211 -99.200 -91.000 TYR 82 0.840 -6.279 5.180 -2.148 -99.200 -91.000 TYR 86 0.840 -5.614 9.736 0.354 -99.200 -91.000 PHE 90 1.000 -4.413 15.266 1.666 -99.200 -91.000 TYR 94 0.840 -0.514 14.686 4.105 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a7oA16 THR 10 H -0.00 0.18 0.13 -0.55 8.28 8.04 2a7oA16 THR 10 HA -0.00 -0.00 0.18 -0.75 4.39 3.81 2a7oA16 THR 10 HB -0.00 -0.09 0.19 -0.04 4.32 4.38 2a7oA16 THR 10 HG23 -0.00 0.03 0.07 -0.04 1.22 1.28 2a7oA16 SER 11 H -0.01 0.25 0.12 -0.55 8.46 8.27 2a7oA16 SER 11 HA -0.01 0.01 0.26 -0.75 4.49 4.00 2a7oA16 SER 11 HB2 -0.01 0.05 0.04 -0.04 3.95 3.99 2a7oA16 SER 11 HB3 -0.02 0.01 0.12 -0.04 3.93 4.00 2a7oA16 SER 12 H -0.00 -0.00 -0.58 -0.55 8.46 7.32 2a7oA16 SER 12 HA -0.00 0.24 0.81 -0.75 4.49 4.78 2a7oA16 SER 12 HB2 -0.00 0.10 0.04 -0.04 3.95 4.04 2a7oA16 SER 12 HB3 -0.00 0.05 0.06 -0.04 3.93 4.00 2a7oA16 GLU 13 H -0.00 0.18 0.03 -0.55 8.60 8.26 2a7oA16 GLU 13 HA 0.00 0.18 0.50 -0.75 4.29 4.22 2a7oA16 GLU 13 HB2 0.00 0.04 0.06 -0.04 2.09 2.16 2a7oA16 GLU 13 HB3 0.00 0.02 0.08 -0.04 1.99 2.05 2a7oA16 GLU 13 HG2 0.00 -0.02 0.09 -0.04 2.34 2.37 2a7oA16 GLU 13 HG3 -0.00 0.26 0.29 -0.04 2.34 2.85 2a7oA16 LEU 14 H -0.00 0.76 0.18 -0.55 8.37 8.76 2a7oA16 LEU 14 HA 0.00 0.11 0.39 -0.75 4.35 4.09 2a7oA16 LEU 14 HB2 -0.00 0.09 -0.04 -0.04 1.64 1.65 2a7oA16 LEU 14 HB3 -0.00 -0.05 -0.03 -0.04 1.64 1.51 2a7oA16 LEU 14 HG -0.00 -0.00 -0.12 -0.04 1.64 1.47 2a7oA16 LEU 14 HD13 0.00 0.01 0.04 -0.04 0.93 0.94 2a7oA16 LEU 14 HD23 -0.01 0.01 -0.06 -0.04 0.89 0.80 2a7oA16 ALA 15 H -0.00 0.12 -0.59 -0.55 8.40 7.37 2a7oA16 ALA 15 HA 0.00 0.05 0.33 -0.75 4.34 3.97 2a7oA16 ALA 15 HB3 -0.01 0.07 0.02 -0.04 1.41 1.45 2a7oA16 LYS 16 H 0.01 0.15 -0.69 -0.55 8.42 7.33 2a7oA16 LYS 16 HA 0.02 0.07 0.48 -0.75 4.32 4.14 2a7oA16 LYS 16 HB2 0.01 0.03 0.18 -0.04 1.87 2.05 2a7oA16 LYS 16 HB3 0.01 0.23 0.18 -0.04 1.79 2.17 2a7oA16 LYS 16 HG2 0.01 -0.02 -0.14 -0.04 1.46 1.28 2a7oA16 LYS 16 HG3 0.01 -0.01 0.07 -0.04 1.46 1.50 2a7oA16 LYS 16 HD2 0.01 -0.01 0.03 -0.04 1.69 1.67 2a7oA16 LYS 16 HD3 0.01 0.00 0.01 -0.04 1.68 1.66 2a7oA16 LYS 16 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 2a7oA16 LYS 16 HE3 0.01 0.00 0.00 -0.04 2.99 2.97 2a7oA16 LYS 17 H 0.01 0.30 -0.31 -0.55 8.42 7.87 2a7oA16 LYS 17 HA 0.02 0.12 0.67 -0.75 4.32 4.38 2a7oA16 LYS 17 HB2 0.01 0.17 0.21 -0.04 1.87 2.22 2a7oA16 LYS 17 HB3 0.02 -0.04 0.05 -0.04 1.79 1.77 2a7oA16 LYS 17 HG2 0.01 -0.00 0.04 -0.04 1.46 1.46 2a7oA16 LYS 17 HG3 0.01 -0.00 0.02 -0.04 1.46 1.45 2a7oA16 LYS 17 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 2a7oA16 LYS 17 HD3 0.01 -0.04 0.01 -0.04 1.68 1.63 2a7oA16 LYS 17 HE2 0.01 0.05 0.15 -0.04 2.99 3.16 2a7oA16 LYS 17 HE3 0.01 -0.03 0.02 -0.04 2.99 2.95 2a7oA16 SER 18 H 0.02 0.41 0.08 -0.55 8.46 8.42 2a7oA16 SER 18 HA 0.04 -0.01 0.19 -0.75 4.49 3.96 2a7oA16 SER 18 HB2 0.01 0.04 0.05 -0.04 3.95 4.00 2a7oA16 SER 18 HB3 0.00 0.05 0.10 -0.04 3.93 4.04 2a7oA16 LYS 19 H 0.04 0.72 -0.18 -0.55 8.42 8.45 2a7oA16 LYS 19 HA 0.22 0.03 0.54 -0.75 4.32 4.36 2a7oA16 LYS 19 HB2 0.07 0.07 0.06 -0.04 1.87 2.03 2a7oA16 LYS 19 HB3 0.12 -0.04 0.08 -0.04 1.79 1.91 2a7oA16 LYS 19 HG2 0.00 -0.07 0.07 -0.04 1.46 1.43 2a7oA16 LYS 19 HG3 0.02 0.44 0.11 -0.04 1.46 1.98 2a7oA16 LYS 19 HD2 0.02 -0.02 0.02 -0.04 1.69 1.66 2a7oA16 LYS 19 HD3 -0.00 -0.02 0.01 -0.04 1.68 1.62 2a7oA16 LYS 19 HE2 0.05 -0.02 -0.00 -0.04 2.99 2.97 2a7oA16 LYS 19 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.96 2a7oA16 GLU 20 H 0.06 0.34 -0.33 -0.55 8.60 8.13 2a7oA16 GLU 20 HA 0.04 0.07 0.43 -0.75 4.29 4.07 2a7oA16 GLU 20 HB2 0.03 0.12 0.19 -0.04 2.09 2.39 2a7oA16 GLU 20 HB3 0.02 -0.04 0.07 -0.04 1.99 2.00 2a7oA16 GLU 20 HG2 0.04 -0.03 0.10 -0.04 2.34 2.40 2a7oA16 GLU 20 HG3 0.02 0.05 0.12 -0.04 2.34 2.50 2a7oA16 VAL 21 H 0.05 0.69 0.03 -0.55 8.24 8.46 2a7oA16 VAL 21 HA 0.02 0.06 0.55 -0.75 4.13 4.01 2a7oA16 VAL 21 HB 0.05 0.07 0.11 -0.04 2.12 2.31 2a7oA16 VAL 21 HG13 0.03 -0.02 -0.03 -0.04 0.97 0.92 2a7oA16 VAL 21 HG23 0.02 0.06 0.00 -0.04 0.95 1.00 2a7oA16 PHE 22 H 0.16 0.55 -0.32 -0.55 8.34 8.18 2a7oA16 PHE 22 HA -0.02 -0.09 0.38 -0.75 4.62 4.13 2a7oA16 PHE 22 HB2 -0.03 -0.03 -0.02 -0.04 3.15 3.03 2a7oA16 PHE 22 HB3 -0.02 0.16 0.22 -0.04 3.06 3.38 2a7oA16 PHE 22 HD2 -0.04 -0.02 -0.13 -0.04 7.28 7.05 2a7oA16 PHE 22 HE2 -0.07 -0.01 -0.10 -0.04 7.38 7.16 2a7oA16 PHE 22 HZ -0.07 0.00 -0.17 -0.04 7.32 7.03 2a7oA16 ARG 23 H -0.01 0.71 -0.10 -0.55 8.46 8.51 2a7oA16 ARG 23 HA -0.65 -0.02 0.41 -0.75 4.34 3.32 2a7oA16 ARG 23 HB2 -0.12 -0.06 0.08 -0.04 1.90 1.76 2a7oA16 ARG 23 HB3 -0.09 0.07 0.14 -0.04 1.80 1.87 2a7oA16 ARG 23 HG2 0.02 -0.04 0.00 -0.04 1.67 1.61 2a7oA16 ARG 23 HG3 -0.02 0.16 0.22 -0.04 1.67 1.98 2a7oA16 ARG 23 HD2 -0.04 0.03 -0.30 -0.04 3.22 2.87 2a7oA16 ARG 23 HD3 -0.03 -0.05 -0.06 -0.04 3.22 3.04 2a7oA16 LYS 24 H -0.07 0.38 -0.64 -0.55 8.42 7.54 2a7oA16 LYS 24 HA -0.05 0.04 0.55 -0.75 4.32 4.11 2a7oA16 LYS 24 HB2 -0.01 0.13 0.29 -0.04 1.87 2.23 2a7oA16 LYS 24 HB3 -0.01 -0.06 0.04 -0.04 1.79 1.72 2a7oA16 LYS 24 HG2 -0.01 0.10 0.04 -0.04 1.46 1.55 2a7oA16 LYS 24 HG3 -0.00 -0.05 0.02 -0.04 1.46 1.39 2a7oA16 LYS 24 HD2 -0.00 -0.03 0.03 -0.04 1.69 1.65 2a7oA16 LYS 24 HD3 -0.02 -0.02 0.06 -0.04 1.68 1.67 2a7oA16 LYS 24 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.94 2a7oA16 LYS 24 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 2a7oA16 GLU 25 H -0.05 0.62 0.10 -0.55 8.60 8.72 2a7oA16 GLU 25 HA 0.01 0.05 0.38 -0.75 4.29 3.98 2a7oA16 GLU 25 HB2 0.00 -0.01 0.07 -0.04 2.09 2.11 2a7oA16 GLU 25 HB3 0.02 -0.01 0.12 -0.04 1.99 2.08 2a7oA16 GLU 25 HG2 0.01 0.43 0.21 -0.04 2.34 2.95 2a7oA16 GLU 25 HG3 0.01 -0.02 0.20 -0.04 2.34 2.48 2a7oA16 MET 26 H -0.22 0.73 -0.09 -0.55 8.47 8.34 2a7oA16 MET 26 HA -0.02 0.04 0.53 -0.75 4.52 4.32 2a7oA16 MET 26 HB2 -0.38 -0.03 0.06 -0.04 2.15 1.75 2a7oA16 MET 26 HB3 -0.60 0.10 0.07 -0.04 2.03 1.56 2a7oA16 MET 26 HG2 -0.13 0.01 -0.04 -0.04 2.63 2.43 2a7oA16 MET 26 HG3 -0.14 0.02 -0.12 -0.04 2.56 2.28 2a7oA16 MET 26 HE3 -0.24 0.00 -0.12 -0.04 2.10 1.71 2a7oA16 SER 27 H -0.15 0.49 -0.20 -0.55 8.46 8.05 2a7oA16 SER 27 HA -0.07 0.03 0.53 -0.75 4.49 4.22 2a7oA16 SER 27 HB2 -0.05 -0.09 0.04 -0.04 3.95 3.81 2a7oA16 SER 27 HB3 -0.08 0.01 0.17 -0.04 3.93 3.99 2a7oA16 GLN 28 H -0.01 0.52 -0.26 -0.55 8.47 8.18 2a7oA16 GLN 28 HA 0.03 0.01 0.43 -0.75 4.36 4.09 2a7oA16 GLN 28 HB2 0.05 0.12 0.16 -0.04 2.15 2.44 2a7oA16 GLN 28 HB3 0.05 -0.05 0.02 -0.04 2.02 2.00 2a7oA16 GLN 28 HG2 0.02 -0.06 0.03 -0.04 2.40 2.35 2a7oA16 GLN 28 HG3 0.01 0.24 0.12 -0.04 2.39 2.72 2a7oA16 GLN 28 HE21 0.01 0.02 -0.04 -0.04 6.97 6.92 2a7oA16 GLN 28 HE22 0.01 -0.05 -0.06 -0.04 7.69 7.55 2a7oA16 PHE 29 H 0.16 0.56 -0.10 -0.55 8.34 8.41 2a7oA16 PHE 29 HA 0.01 0.03 0.49 -0.75 4.62 4.39 2a7oA16 PHE 29 HB2 -0.00 0.09 0.17 -0.04 3.15 3.36 2a7oA16 PHE 29 HB3 -0.02 0.03 0.23 -0.04 3.06 3.26 2a7oA16 PHE 29 HD2 0.01 0.03 -0.07 -0.04 7.28 7.21 2a7oA16 PHE 29 HE2 0.04 -0.02 0.02 -0.04 7.38 7.38 2a7oA16 PHE 29 HZ 0.06 0.01 -0.05 -0.04 7.32 7.30 2a7oA16 ILE 30 H 0.13 0.82 -0.06 -0.55 8.25 8.58 2a7oA16 ILE 30 HA -0.06 0.00 0.49 -0.75 4.18 3.87 2a7oA16 ILE 30 HB -0.05 0.13 0.21 -0.04 1.89 2.14 2a7oA16 ILE 30 HG12 0.06 -0.05 -0.04 -0.04 1.49 1.42 2a7oA16 ILE 30 HG13 0.17 0.04 0.04 -0.04 1.21 1.42 2a7oA16 ILE 30 HG23 -0.17 -0.01 -0.09 -0.04 0.93 0.62 2a7oA16 ILE 30 HD13 -0.01 -0.04 -0.21 -0.04 0.88 0.58 2a7oA16 VAL 31 H -0.04 0.78 -0.07 -0.55 8.24 8.36 2a7oA16 VAL 31 HA -0.14 -0.03 0.48 -0.75 4.13 3.68 2a7oA16 VAL 31 HB 0.05 0.13 0.27 -0.04 2.12 2.53 2a7oA16 VAL 31 HG13 0.28 -0.02 -0.11 -0.04 0.97 1.08 2a7oA16 VAL 31 HG23 0.02 0.02 0.04 -0.04 0.95 0.99 2a7oA16 GLN 32 H -0.02 0.64 -0.20 -0.55 8.47 8.35 2a7oA16 GLN 32 HA 0.02 -0.03 0.30 -0.75 4.36 3.89 2a7oA16 GLN 32 HB2 -0.04 0.02 0.17 -0.04 2.15 2.26 2a7oA16 GLN 32 HB3 -0.23 0.28 0.25 -0.04 2.02 2.28 2a7oA16 GLN 32 HG2 -0.11 0.01 -0.17 -0.04 2.40 2.09 2a7oA16 GLN 32 HG3 -0.04 -0.05 0.04 -0.04 2.39 2.30 2a7oA16 GLN 32 HE21 -0.00 -0.00 0.01 -0.04 6.97 6.93 2a7oA16 GLN 32 HE22 0.03 -0.04 -0.00 -0.04 7.69 7.64 2a7oA16 CYS 33 H -0.17 0.49 -0.19 -0.55 8.50 8.08 2a7oA16 CYS 33 HA -0.07 0.01 0.49 -0.75 4.58 4.26 2a7oA16 CYS 33 HB2 -0.14 0.12 0.23 -0.04 2.97 3.14 2a7oA16 CYS 33 HB3 -0.06 -0.06 0.05 -0.04 2.97 2.86 2a7oA16 LEU 34 H -0.03 0.66 -0.10 -0.55 8.37 8.35 2a7oA16 LEU 34 HA 0.13 0.07 0.59 -0.75 4.35 4.38 2a7oA16 LEU 34 HB2 -0.30 0.07 0.11 -0.04 1.64 1.48 2a7oA16 LEU 34 HB3 -0.16 -0.11 0.07 -0.04 1.64 1.40 2a7oA16 LEU 34 HG -0.28 0.22 -0.01 -0.04 1.64 1.53 2a7oA16 LEU 34 HD13 -0.58 -0.04 -0.11 -0.04 0.93 0.17 2a7oA16 LEU 34 HD23 -0.45 -0.01 -0.07 -0.04 0.89 0.32 2a7oA16 ASN 35 H 0.22 0.58 -0.13 -0.55 8.53 8.65 2a7oA16 ASN 35 HA 0.17 -0.05 0.45 -0.75 4.76 4.57 2a7oA16 ASN 35 HB2 0.07 0.34 0.20 -0.04 2.88 3.45 2a7oA16 ASN 35 HB3 0.03 -0.07 -0.03 -0.04 2.79 2.68 2a7oA16 ASN 35 HD21 0.24 0.68 -0.01 -0.04 7.03 7.89 2a7oA16 ASN 35 HD22 0.11 -0.14 -0.08 -0.04 7.74 7.59 2a7oA16 PRO 36 HA -0.04 0.03 0.46 -0.51 4.44 4.37 2a7oA16 PRO 36 HB2 -0.26 0.01 0.01 -0.04 2.28 2.01 2a7oA16 PRO 36 HB3 -0.09 -0.03 0.10 -0.04 2.02 1.96 2a7oA16 PRO 36 HG2 -0.14 0.11 0.04 -0.04 2.03 2.00 2a7oA16 PRO 36 HG3 -0.05 -0.02 0.08 -0.04 2.03 2.00 2a7oA16 PRO 36 HD2 0.15 0.17 -0.53 -0.04 3.68 3.43 2a7oA16 PRO 36 HD3 0.02 0.14 0.08 -0.04 3.65 3.85 2a7oA16 TYR 37 H 0.25 0.40 -0.48 -0.55 8.29 7.91 2a7oA16 TYR 37 HA 0.03 0.12 0.60 -0.75 4.56 4.55 2a7oA16 TYR 37 HB2 0.03 0.11 0.23 -0.04 3.06 3.38 2a7oA16 TYR 37 HB3 0.02 0.28 0.21 -0.04 2.98 3.44 2a7oA16 TYR 37 HD2 0.02 0.14 0.18 -0.04 7.15 7.45 2a7oA16 TYR 37 HE2 0.00 0.06 -0.01 -0.04 6.85 6.86 2a7oA16 ARG 38 H 0.18 0.38 -0.08 -0.55 8.46 8.38 2a7oA16 ARG 38 HA 0.12 0.15 0.62 -0.75 4.34 4.48 2a7oA16 ARG 38 HB2 -0.01 -0.05 0.07 -0.04 1.90 1.87 2a7oA16 ARG 38 HB3 0.22 -0.08 0.05 -0.04 1.80 1.95 2a7oA16 ARG 38 HG2 0.04 0.20 0.18 -0.04 1.67 2.05 2a7oA16 ARG 38 HG3 -0.06 0.01 -0.21 -0.04 1.67 1.37 2a7oA16 ARG 38 HD2 -0.39 -0.08 -0.03 -0.04 3.22 2.68 2a7oA16 ARG 38 HD3 -0.95 -0.05 -0.03 -0.04 3.22 2.15 2a7oA16 LYS 39 H 0.03 0.10 -0.77 -0.55 8.42 7.23 2a7oA16 LYS 39 HA -0.01 0.09 0.61 -0.75 4.32 4.26 2a7oA16 LYS 39 HB2 -0.02 0.14 0.05 -0.04 1.87 2.00 2a7oA16 LYS 39 HB3 -0.02 -0.10 0.02 -0.04 1.79 1.64 2a7oA16 LYS 39 HG2 -0.01 0.12 0.11 -0.04 1.46 1.64 2a7oA16 LYS 39 HG3 -0.03 -0.04 0.06 -0.04 1.46 1.40 2a7oA16 LYS 39 HD2 -0.02 -0.06 0.01 -0.04 1.69 1.58 2a7oA16 LYS 39 HD3 -0.03 0.02 -0.03 -0.04 1.68 1.61 2a7oA16 LYS 39 HE2 -0.02 0.21 -0.10 -0.04 2.99 3.04 2a7oA16 LYS 39 HE3 -0.02 -0.05 -0.07 -0.04 2.99 2.81 2a7oA16 PRO 40 HA 0.01 0.15 0.28 -0.51 4.44 4.37 2a7oA16 PRO 40 HB2 -0.00 0.01 0.03 -0.04 2.28 2.27 2a7oA16 PRO 40 HB3 -0.00 0.04 0.13 -0.04 2.02 2.14 2a7oA16 PRO 40 HG2 -0.01 -0.00 0.04 -0.04 2.03 2.02 2a7oA16 PRO 40 HG3 -0.01 0.02 0.09 -0.04 2.03 2.09 2a7oA16 PRO 40 HD2 -0.01 0.03 0.23 -0.04 3.68 3.89 2a7oA16 PRO 40 HD3 -0.01 0.25 0.27 -0.04 3.65 4.12 2a7oA16 ASP 41 H -0.01 0.02 -0.64 -0.55 8.40 7.23 2a7oA16 ASP 41 HA -0.00 0.27 0.87 -0.75 4.63 5.01 2a7oA16 ASP 41 HB2 -0.01 -0.04 -0.06 -0.04 2.71 2.55 2a7oA16 ASP 41 HB3 -0.01 -0.02 -0.02 -0.04 2.70 2.61 2a7oA16 CYS 42 H -0.00 0.39 -0.26 -0.55 8.50 8.08 2a7oA16 CYS 42 HA -0.05 -0.04 0.55 -0.75 4.58 4.28 2a7oA16 CYS 42 HB2 -0.02 0.11 0.21 -0.04 2.97 3.23 2a7oA16 CYS 42 HB3 0.03 0.00 0.07 -0.04 2.97 3.03 2a7oA16 LYS 43 H -0.03 0.07 0.19 -0.55 8.42 8.09 2a7oA16 LYS 43 HA 0.01 0.14 0.60 -0.75 4.32 4.32 2a7oA16 LYS 43 HB2 -0.00 -0.03 0.12 -0.04 1.87 1.91 2a7oA16 LYS 43 HB3 0.01 -0.03 0.05 -0.04 1.79 1.78 2a7oA16 LYS 43 HG2 -0.00 0.04 0.00 -0.04 1.46 1.46 2a7oA16 LYS 43 HG3 -0.02 0.03 0.10 -0.04 1.46 1.53 2a7oA16 LYS 43 HD2 -0.01 -0.02 0.03 -0.04 1.69 1.65 2a7oA16 LYS 43 HD3 -0.00 -0.02 0.02 -0.04 1.68 1.63 2a7oA16 LYS 43 HE2 -0.02 0.01 0.03 -0.04 2.99 2.97 2a7oA16 LYS 43 HE3 -0.01 -0.04 0.01 -0.04 2.99 2.91 2a7oA16 VAL 44 H 0.02 0.06 0.00 -0.55 8.24 7.77 2a7oA16 VAL 44 HA 0.10 0.42 1.14 -0.75 4.13 5.03 2a7oA16 VAL 44 HB 0.06 -0.04 -0.17 -0.04 2.12 1.93 2a7oA16 VAL 44 HG13 0.08 -0.03 0.01 -0.04 0.97 0.98 2a7oA16 VAL 44 HG23 0.12 0.03 -0.08 -0.04 0.95 0.98 2a7oA16 GLY 45 H 0.18 0.53 -0.13 -0.55 8.43 8.47 2a7oA16 GLY 45 HA2 0.27 -0.08 -0.12 -0.51 4.01 3.58 2a7oA16 GLY 45 HA3 0.32 0.01 0.29 -0.51 4.01 4.12 2a7oA16 ARG 46 H 0.13 0.65 -0.10 -0.55 8.46 8.60 2a7oA16 ARG 46 HA 0.15 0.37 0.53 -0.75 4.34 4.64 2a7oA16 ARG 46 HB2 0.07 0.15 -0.08 -0.04 1.90 1.99 2a7oA16 ARG 46 HB3 0.07 -0.19 0.12 -0.04 1.80 1.76 2a7oA16 ARG 46 HG2 0.05 -0.12 -0.34 -0.04 1.67 1.21 2a7oA16 ARG 46 HG3 0.05 0.27 -0.04 -0.04 1.67 1.92 2a7oA16 ARG 46 HD2 0.02 -0.11 -0.06 -0.04 3.22 3.03 2a7oA16 ARG 46 HD3 0.03 0.21 -0.11 -0.04 3.22 3.30 2a7oA16 ILE 47 H 0.16 0.66 0.06 -0.55 8.25 8.58 2a7oA16 ILE 47 HA 0.25 -0.07 0.60 -0.75 4.18 4.21 2a7oA16 ILE 47 HB 0.21 0.00 -0.03 -0.04 1.89 2.03 2a7oA16 ILE 47 HG12 -0.12 -0.06 -0.09 -0.04 1.49 1.18 2a7oA16 ILE 47 HG13 0.11 0.21 -0.06 -0.04 1.21 1.43 2a7oA16 ILE 47 HG23 0.31 -0.05 -0.16 -0.04 0.93 0.99 2a7oA16 ILE 47 HD13 0.03 -0.01 -0.01 -0.04 0.88 0.86 2a7oA16 THR 48 H 0.07 0.14 0.23 -0.55 8.28 8.17 2a7oA16 THR 48 HA 0.02 0.15 0.40 -0.75 4.39 4.20 2a7oA16 THR 48 HB -0.03 -0.02 0.03 -0.04 4.32 4.26 2a7oA16 THR 48 HG23 -0.05 0.04 0.08 -0.04 1.22 1.25 2a7oA16 THR 49 H 0.05 0.06 0.09 -0.55 8.28 7.93 2a7oA16 THR 49 HA 0.01 0.35 0.92 -0.75 4.39 4.92 2a7oA16 THR 49 HB 0.02 -0.26 0.02 -0.04 4.32 4.06 2a7oA16 THR 49 HG23 0.00 0.01 0.09 -0.04 1.22 1.29 2a7oA16 THR 50 H 0.01 0.27 0.19 -0.55 8.28 8.21 2a7oA16 THR 50 HA 0.04 0.17 0.48 -0.75 4.39 4.32 2a7oA16 THR 50 HB -0.03 0.11 0.17 -0.04 4.32 4.53 2a7oA16 THR 50 HG23 0.01 0.01 0.09 -0.04 1.22 1.30 2a7oA16 GLU 51 H 0.05 0.13 -0.06 -0.55 8.60 8.17 2a7oA16 GLU 51 HA 0.09 0.12 0.42 -0.75 4.29 4.17 2a7oA16 GLU 51 HB2 0.05 0.06 0.05 -0.04 2.09 2.21 2a7oA16 GLU 51 HB3 0.04 0.04 0.09 -0.04 1.99 2.12 2a7oA16 GLU 51 HG2 0.02 -0.07 0.04 -0.04 2.34 2.29 2a7oA16 GLU 51 HG3 0.01 0.02 -0.13 -0.04 2.34 2.20 2a7oA16 ASP 52 H 0.09 0.08 -0.43 -0.55 8.40 7.59 2a7oA16 ASP 52 HA 0.10 0.08 0.48 -0.75 4.63 4.53 2a7oA16 ASP 52 HB2 0.10 0.04 0.21 -0.04 2.71 3.03 2a7oA16 ASP 52 HB3 0.16 0.07 0.04 -0.04 2.70 2.93 2a7oA16 PHE 53 H 0.27 0.52 -0.09 -0.55 8.34 8.50 2a7oA16 PHE 53 HA 0.00 0.06 0.39 -0.75 4.62 4.31 2a7oA16 PHE 53 HB2 0.03 0.07 0.06 -0.04 3.15 3.27 2a7oA16 PHE 53 HB3 0.03 0.13 0.27 -0.04 3.06 3.44 2a7oA16 PHE 53 HD2 0.00 0.03 -0.10 -0.04 7.28 7.17 2a7oA16 PHE 53 HE2 -0.01 -0.01 -0.28 -0.04 7.38 7.05 2a7oA16 PHE 53 HZ -0.02 0.08 0.02 -0.04 7.32 7.36 2a7oA16 LYS 54 H 0.27 0.65 -0.15 -0.55 8.42 8.63 2a7oA16 LYS 54 HA 0.03 0.02 0.37 -0.75 4.32 3.98 2a7oA16 LYS 54 HB2 0.12 0.08 0.17 -0.04 1.87 2.21 2a7oA16 LYS 54 HB3 0.07 -0.02 0.01 -0.04 1.79 1.81 2a7oA16 LYS 54 HG2 0.16 -0.02 0.02 -0.04 1.46 1.58 2a7oA16 LYS 54 HG3 0.26 0.14 0.07 -0.04 1.46 1.90 2a7oA16 LYS 54 HD2 0.08 -0.02 -0.07 -0.04 1.69 1.64 2a7oA16 LYS 54 HD3 0.09 -0.08 -0.13 -0.04 1.68 1.52 2a7oA16 LYS 54 HE2 0.06 0.01 -0.02 -0.04 2.99 3.00 2a7oA16 LYS 54 HE3 0.04 -0.01 -0.03 -0.04 2.99 2.95 2a7oA16 HIS 55 H 0.18 0.43 -0.31 -0.55 8.41 8.17 2a7oA16 HIS 55 HA 0.01 0.01 0.41 -0.75 4.63 4.30 2a7oA16 HIS 55 HB2 0.05 0.06 0.15 -0.04 3.26 3.48 2a7oA16 HIS 55 HB3 0.11 0.12 0.24 -0.04 3.20 3.63 2a7oA16 HIS 55 HD2 0.18 0.00 -0.21 -0.04 6.97 6.90 2a7oA16 HIS 55 HE1 0.03 0.01 -0.03 -0.04 7.75 7.72 2a7oA16 LEU 56 H 0.12 0.60 -0.12 -0.55 8.37 8.43 2a7oA16 LEU 56 HA -0.01 0.01 0.48 -0.75 4.35 4.07 2a7oA16 LEU 56 HB2 -0.21 0.07 0.11 -0.04 1.64 1.57 2a7oA16 LEU 56 HB3 -0.40 0.10 0.06 -0.04 1.64 1.36 2a7oA16 LEU 56 HG -0.35 -0.08 -0.03 -0.04 1.64 1.14 2a7oA16 LEU 56 HD13 0.20 -0.01 -0.02 -0.04 0.93 1.05 2a7oA16 LEU 56 HD23 -0.74 0.01 -0.07 -0.04 0.89 0.06 2a7oA16 ALA 57 H -0.28 0.73 -0.08 -0.55 8.40 8.22 2a7oA16 ALA 57 HA -0.28 -0.00 0.38 -0.75 4.34 3.68 2a7oA16 ALA 57 HB3 -0.38 0.03 0.08 -0.04 1.41 1.10 2a7oA16 ARG 58 H -0.12 0.55 -0.32 -0.55 8.46 8.02 2a7oA16 ARG 58 HA -0.07 -0.01 0.37 -0.75 4.34 3.87 2a7oA16 ARG 58 HB2 -0.13 0.24 0.21 -0.04 1.90 2.18 2a7oA16 ARG 58 HB3 -0.10 -0.07 -0.00 -0.04 1.80 1.58 2a7oA16 ARG 58 HG2 -0.05 -0.07 0.04 -0.04 1.67 1.54 2a7oA16 ARG 58 HG3 -0.05 0.20 0.09 -0.04 1.67 1.87 2a7oA16 ARG 58 HD2 -0.05 0.00 -0.06 -0.04 3.22 3.07 2a7oA16 ARG 58 HD3 -0.08 -0.03 -0.00 -0.04 3.22 3.06 2a7oA16 LYS 59 H -0.12 0.45 -0.17 -0.55 8.42 8.02 2a7oA16 LYS 59 HA -0.04 0.01 0.25 -0.75 4.32 3.78 2a7oA16 LYS 59 HB2 -0.14 0.17 0.16 -0.04 1.87 2.02 2a7oA16 LYS 59 HB3 -0.05 0.05 0.18 -0.04 1.79 1.93 2a7oA16 LYS 59 HG2 0.09 -0.03 -0.08 -0.04 1.46 1.40 2a7oA16 LYS 59 HG3 0.01 -0.02 0.03 -0.04 1.46 1.44 2a7oA16 LYS 59 HD2 0.10 0.01 -0.05 -0.04 1.69 1.71 2a7oA16 LYS 59 HD3 0.25 -0.02 -0.04 -0.04 1.68 1.83 2a7oA16 LYS 59 HE2 0.20 -0.02 -0.05 -0.04 2.99 3.07 2a7oA16 LYS 59 HE3 0.11 0.00 -0.04 -0.04 2.99 3.03 2a7oA16 LEU 60 H -0.13 0.78 -0.08 -0.55 8.37 8.39 2a7oA16 LEU 60 HA 0.01 0.04 0.34 -0.75 4.35 3.98 2a7oA16 LEU 60 HB2 -0.16 0.10 0.12 -0.04 1.64 1.66 2a7oA16 LEU 60 HB3 -0.09 -0.05 0.01 -0.04 1.64 1.47 2a7oA16 LEU 60 HG -0.33 0.09 0.09 -0.04 1.64 1.45 2a7oA16 LEU 60 HD13 -0.46 -0.01 -0.13 -0.04 0.93 0.29 2a7oA16 LEU 60 HD23 -1.07 -0.02 -0.05 -0.04 0.89 -0.29 2a7oA16 THR 61 H -0.07 0.61 -0.11 -0.55 8.28 8.17 2a7oA16 THR 61 HA -0.06 -0.03 0.36 -0.75 4.39 3.90 2a7oA16 THR 61 HB -0.05 0.16 0.20 -0.04 4.32 4.58 2a7oA16 THR 61 HG23 -0.18 -0.03 -0.03 -0.04 1.22 0.94 2a7oA16 HIS 62 H 0.06 0.56 -0.30 -0.55 8.41 8.18 2a7oA16 HIS 62 HA -0.00 0.03 0.35 -0.75 4.63 4.25 2a7oA16 HIS 62 HB2 -0.04 0.05 0.08 -0.04 3.26 3.31 2a7oA16 HIS 62 HB3 -0.03 0.11 0.09 -0.04 3.20 3.33 2a7oA16 HIS 62 HD2 -0.00 -0.01 -0.00 -0.04 6.97 6.91 2a7oA16 HIS 62 HE1 -0.00 0.00 -0.02 -0.04 7.75 7.69 2a7oA16 GLY 63 H 0.05 0.49 -0.14 -0.55 8.43 8.29 2a7oA16 GLY 63 HA2 -0.04 0.03 0.49 -0.51 4.01 3.99 2a7oA16 GLY 63 HA3 0.02 0.09 0.32 -0.51 4.01 3.93 2a7oA16 VAL 64 H -0.04 0.70 -0.10 -0.55 8.24 8.26 2a7oA16 VAL 64 HA -0.23 0.06 0.56 -0.75 4.13 3.76 2a7oA16 VAL 64 HB 0.06 0.10 0.11 -0.04 2.12 2.35 2a7oA16 VAL 64 HG13 0.03 -0.02 -0.06 -0.04 0.97 0.88 2a7oA16 VAL 64 HG23 -0.01 0.06 0.02 -0.04 0.95 0.98 2a7oA16 MET 65 H 0.00 0.32 -0.35 -0.55 8.47 7.90 2a7oA16 MET 65 HA 0.15 -0.05 0.21 -0.75 4.52 4.07 2a7oA16 MET 65 HB2 0.24 0.10 0.13 -0.04 2.15 2.59 2a7oA16 MET 65 HB3 -0.12 0.20 0.23 -0.04 2.03 2.30 2a7oA16 MET 65 HG2 -0.09 0.02 -0.20 -0.04 2.63 2.32 2a7oA16 MET 65 HG3 0.24 -0.09 0.01 -0.04 2.56 2.68 2a7oA16 MET 65 HE3 0.07 -0.01 -0.03 -0.04 2.10 2.09 2a7oA16 ASN 66 H -0.19 0.61 -0.12 -0.55 8.53 8.27 2a7oA16 ASN 66 HA -0.16 0.00 0.44 -0.75 4.76 4.30 2a7oA16 ASN 66 HB2 -0.15 0.10 0.20 -0.04 2.88 3.00 2a7oA16 ASN 66 HB3 -0.11 -0.03 -0.02 -0.04 2.79 2.59 2a7oA16 ASN 66 HD21 -0.02 -0.02 -0.03 -0.04 7.03 6.91 2a7oA16 ASN 66 HD22 0.05 -0.06 -0.06 -0.04 7.74 7.63 2a7oA16 LYS 67 H -0.21 0.51 -0.26 -0.55 8.42 7.91 2a7oA16 LYS 67 HA -0.41 0.03 0.34 -0.75 4.32 3.53 2a7oA16 LYS 67 HB2 -0.34 0.06 0.13 -0.04 1.87 1.69 2a7oA16 LYS 67 HB3 -0.33 0.05 0.17 -0.04 1.79 1.64 2a7oA16 LYS 67 HG2 -0.74 -0.04 -0.14 -0.04 1.46 0.50 2a7oA16 LYS 67 HG3 -0.95 -0.02 0.05 -0.04 1.46 0.51 2a7oA16 LYS 67 HD2 -0.29 -0.00 -0.01 -0.04 1.69 1.34 2a7oA16 LYS 67 HD3 -0.21 -0.02 -0.02 -0.04 1.68 1.39 2a7oA16 LYS 67 HE2 -0.19 -0.01 -0.00 -0.04 2.99 2.75 2a7oA16 LYS 67 HE3 -0.31 0.04 -0.00 -0.04 2.99 2.68 2a7oA16 GLU 68 H -0.20 0.65 -0.12 -0.55 8.60 8.38 2a7oA16 GLU 68 HA -0.16 0.09 0.67 -0.75 4.29 4.14 2a7oA16 GLU 68 HB2 -0.14 -0.04 0.03 -0.04 2.09 1.90 2a7oA16 GLU 68 HB3 -0.14 -0.00 0.06 -0.04 1.99 1.86 2a7oA16 GLU 68 HG2 -0.14 0.44 0.06 -0.04 2.34 2.66 2a7oA16 GLU 68 HG3 -0.27 -0.03 -0.01 -0.04 2.34 1.99 2a7oA16 LEU 69 H -0.14 0.73 -0.03 -0.55 8.37 8.37 2a7oA16 LEU 69 HA -0.08 -0.05 0.28 -0.75 4.35 3.74 2a7oA16 LEU 69 HB2 -0.10 0.12 0.14 -0.04 1.64 1.76 2a7oA16 LEU 69 HB3 -0.06 -0.02 0.02 -0.04 1.64 1.54 2a7oA16 LEU 69 HG -0.13 0.05 0.05 -0.04 1.64 1.57 2a7oA16 LEU 69 HD13 -0.05 -0.02 -0.06 -0.04 0.93 0.75 2a7oA16 LEU 69 HD23 -0.08 -0.02 -0.09 -0.04 0.89 0.66 2a7oA16 LYS 70 H -0.11 0.44 -0.50 -0.55 8.42 7.69 2a7oA16 LYS 70 HA 0.02 0.13 0.77 -0.75 4.32 4.48 2a7oA16 LYS 70 HB2 0.08 -0.06 0.08 -0.04 1.87 1.92 2a7oA16 LYS 70 HB3 -0.03 0.01 0.04 -0.04 1.79 1.78 2a7oA16 LYS 70 HG2 -0.27 0.17 0.22 -0.04 1.46 1.54 2a7oA16 LYS 70 HG3 0.14 -0.03 -0.10 -0.04 1.46 1.43 2a7oA16 LYS 70 HD2 -0.08 -0.02 -0.14 -0.04 1.69 1.42 2a7oA16 LYS 70 HD3 -0.21 -0.05 -0.03 -0.04 1.68 1.35 2a7oA16 LYS 70 HE2 0.05 -0.03 -0.03 -0.04 2.99 2.94 2a7oA16 LYS 70 HE3 0.23 -0.01 -0.04 -0.04 2.99 3.13 2a7oA16 TYR 71 H 0.04 0.39 -0.04 -0.55 8.29 8.12 2a7oA16 TYR 71 HA -0.03 0.11 0.71 -0.75 4.56 4.59 2a7oA16 TYR 71 HB2 -0.05 0.01 0.17 -0.04 3.06 3.15 2a7oA16 TYR 71 HB3 -0.04 -0.07 0.05 -0.04 2.98 2.89 2a7oA16 TYR 71 HD2 -0.04 -0.07 -0.32 -0.04 7.15 6.69 2a7oA16 TYR 71 HE2 -0.03 -0.02 -0.04 -0.04 6.85 6.72 2a7oA16 CYS 72 H 0.04 0.74 0.11 -0.55 8.50 8.84 2a7oA16 CYS 72 HA 0.01 0.08 0.59 -0.75 4.58 4.50 2a7oA16 CYS 72 HB2 -0.05 0.21 -0.05 -0.04 2.97 3.03 2a7oA16 CYS 72 HB3 -0.05 -0.04 -0.06 -0.04 2.97 2.78 2a7oA16 LYS 73 H -0.00 0.19 -0.40 -0.55 8.42 7.66 2a7oA16 LYS 73 HA -0.01 0.31 0.39 -0.75 4.32 4.26 2a7oA16 LYS 73 HB2 -0.01 0.13 0.13 -0.04 1.87 2.08 2a7oA16 LYS 73 HB3 -0.01 -0.09 0.03 -0.04 1.79 1.68 2a7oA16 LYS 73 HG2 0.01 0.07 -0.49 -0.04 1.46 1.01 2a7oA16 LYS 73 HG3 -0.00 -0.07 -0.10 -0.04 1.46 1.25 2a7oA16 LYS 73 HD2 0.00 -0.10 0.03 -0.04 1.69 1.58 2a7oA16 LYS 73 HD3 0.02 0.14 0.03 -0.04 1.68 1.83 2a7oA16 LYS 73 HE2 0.00 -0.10 0.00 -0.04 2.99 2.85 2a7oA16 LYS 73 HE3 0.02 -0.06 0.05 -0.04 2.99 2.96 2a7oA16 ASN 74 H -0.02 0.75 -0.37 -0.55 8.53 8.33 2a7oA16 ASN 74 HA -0.03 0.18 0.62 -0.75 4.76 4.78 2a7oA16 ASN 74 HB2 -0.03 0.09 0.13 -0.04 2.88 3.03 2a7oA16 ASN 74 HB3 -0.03 -0.17 0.03 -0.04 2.79 2.59 2a7oA16 ASN 74 HD21 -0.02 0.01 0.05 -0.04 7.03 7.02 2a7oA16 ASN 74 HD22 -0.01 0.00 0.02 -0.04 7.74 7.71 2a7oA16 PRO 75 HA -0.11 0.12 0.47 -0.51 4.44 4.40 2a7oA16 PRO 75 HB2 -0.05 -0.01 0.11 -0.04 2.28 2.29 2a7oA16 PRO 75 HB3 -0.07 0.07 0.15 -0.04 2.02 2.13 2a7oA16 PRO 75 HG2 -0.03 0.10 0.09 -0.04 2.03 2.16 2a7oA16 PRO 75 HG3 -0.02 0.09 0.10 -0.04 2.03 2.16 2a7oA16 PRO 75 HD2 -0.03 0.04 0.25 -0.04 3.68 3.90 2a7oA16 PRO 75 HD3 -0.03 0.38 0.28 -0.04 3.65 4.24 2a7oA16 GLU 76 H -0.04 0.12 -0.65 -0.55 8.60 7.48 2a7oA16 GLU 76 HA -0.04 0.09 0.42 -0.75 4.29 4.01 2a7oA16 GLU 76 HB2 -0.03 -0.05 0.06 -0.04 2.09 2.04 2a7oA16 GLU 76 HB3 -0.03 0.08 -0.06 -0.04 1.99 1.94 2a7oA16 GLU 76 HG2 -0.02 0.05 0.04 -0.04 2.34 2.37 2a7oA16 GLU 76 HG3 -0.02 -0.04 0.06 -0.04 2.34 2.30 2a7oA16 ASP 77 H -0.08 0.11 -0.76 -0.55 8.40 7.12 2a7oA16 ASP 77 HA -0.07 0.15 0.68 -0.75 4.63 4.64 2a7oA16 ASP 77 HB2 -0.05 -0.02 -0.13 -0.04 2.71 2.47 2a7oA16 ASP 77 HB3 -0.07 0.16 0.00 -0.04 2.70 2.75 2a7oA16 LEU 78 H -0.14 0.28 -0.42 -0.55 8.37 7.54 2a7oA16 LEU 78 HA -0.40 0.09 0.65 -0.75 4.35 3.94 2a7oA16 LEU 78 HB2 -0.24 -0.02 0.06 -0.04 1.64 1.40 2a7oA16 LEU 78 HB3 -0.21 0.18 0.31 -0.04 1.64 1.87 2a7oA16 LEU 78 HG -1.00 -0.02 -0.15 -0.04 1.64 0.43 2a7oA16 LEU 78 HD13 -0.58 0.00 -0.02 -0.04 0.93 0.29 2a7oA16 LEU 78 HD23 -0.08 -0.00 0.02 -0.04 0.89 0.79 2a7oA16 GLU 79 H -0.30 0.40 0.18 -0.55 8.60 8.32 2a7oA16 GLU 79 HA -0.01 0.13 0.63 -0.75 4.29 4.28 2a7oA16 GLU 79 HB2 -0.07 0.11 -0.42 -0.04 2.09 1.67 2a7oA16 GLU 79 HB3 -0.07 -0.04 -0.09 -0.04 1.99 1.75 2a7oA16 GLU 79 HG2 -0.02 0.01 -0.15 -0.04 2.34 2.14 2a7oA16 GLU 79 HG3 -0.00 -0.06 -0.45 -0.04 2.34 1.79 2a7oA16 CYS 80 H 0.17 0.21 0.01 -0.55 8.50 8.35 2a7oA16 CYS 80 HA 0.19 0.12 0.67 -0.75 4.58 4.81 2a7oA16 CYS 80 HB2 0.17 0.08 0.10 -0.04 2.97 3.27 2a7oA16 CYS 80 HB3 0.07 0.00 0.19 -0.04 2.97 3.19 2a7oA16 ASN 81 H -0.01 0.51 0.05 -0.55 8.53 8.53 2a7oA16 ASN 81 HA -0.03 0.36 0.98 -0.75 4.76 5.32 2a7oA16 ASN 81 HB2 -0.02 -0.06 0.16 -0.04 2.88 2.91 2a7oA16 ASN 81 HB3 -0.02 0.09 -0.08 -0.04 2.79 2.74 2a7oA16 ASN 81 HD21 -0.05 0.13 0.01 -0.04 7.03 7.08 2a7oA16 ASN 81 HD22 -0.05 0.05 0.06 -0.04 7.74 7.76 2a7oA16 GLU 82 H -0.03 0.22 0.14 -0.55 8.60 8.39 2a7oA16 GLU 82 HA -0.03 0.13 0.33 -0.75 4.29 3.96 2a7oA16 GLU 82 HB2 -0.02 -0.10 0.23 -0.04 2.09 2.16 2a7oA16 GLU 82 HB3 -0.02 0.09 0.01 -0.04 1.99 2.03 2a7oA16 GLU 82 HG2 -0.02 -0.03 0.12 -0.04 2.34 2.37 2a7oA16 GLU 82 HG3 -0.01 0.06 0.06 -0.04 2.34 2.41 2a7oA16 ASN 83 H -0.01 0.12 -0.05 -0.55 8.53 8.04 2a7oA16 ASN 83 HA 0.07 0.10 0.40 -0.75 4.76 4.57 2a7oA16 ASN 83 HB2 0.01 0.03 0.11 -0.04 2.88 2.99 2a7oA16 ASN 83 HB3 -0.01 -0.07 0.08 -0.04 2.79 2.76 2a7oA16 ASN 83 HD21 -0.02 0.01 -0.02 -0.04 7.03 6.96 2a7oA16 ASN 83 HD22 0.00 0.05 -0.05 -0.04 7.74 7.71 2a7oA16 VAL 84 H -0.02 0.02 -0.32 -0.55 8.24 7.37 2a7oA16 VAL 84 HA -0.01 0.10 0.31 -0.75 4.13 3.77 2a7oA16 VAL 84 HB -0.02 -0.09 0.27 -0.04 2.12 2.25 2a7oA16 VAL 84 HG13 0.13 0.01 -0.08 -0.04 0.97 0.99 2a7oA16 VAL 84 HG23 -0.08 0.03 0.12 -0.04 0.95 0.98 2a7oA16 LYS 85 H -0.11 0.73 -0.08 -0.55 8.42 8.41 2a7oA16 LYS 85 HA -0.50 0.00 0.39 -0.75 4.32 3.47 2a7oA16 LYS 85 HB2 -0.14 0.06 0.15 -0.04 1.87 1.90 2a7oA16 LYS 85 HB3 -0.43 -0.01 -0.00 -0.04 1.79 1.31 2a7oA16 LYS 85 HG2 -1.43 -0.03 -0.05 -0.04 1.46 -0.09 2a7oA16 LYS 85 HG3 -0.37 0.18 -0.17 -0.04 1.46 1.07 2a7oA16 LYS 85 HD2 -0.14 -0.09 -0.21 -0.04 1.69 1.22 2a7oA16 LYS 85 HD3 -0.24 0.01 -0.07 -0.04 1.68 1.33 2a7oA16 LYS 85 HE2 -0.26 -0.03 -0.10 -0.04 2.99 2.56 2a7oA16 LYS 85 HE3 -0.15 0.06 -0.36 -0.04 2.99 2.51 2a7oA16 HIS 86 H 0.09 0.72 -0.11 -0.55 8.41 8.57 2a7oA16 HIS 86 HA 0.09 0.00 0.30 -0.75 4.63 4.28 2a7oA16 HIS 86 HB2 0.03 0.01 0.10 -0.04 3.26 3.36 2a7oA16 HIS 86 HB3 0.02 0.12 0.20 -0.04 3.20 3.50 2a7oA16 HIS 86 HD2 0.06 -0.02 0.03 -0.04 6.97 7.00 2a7oA16 HIS 86 HE1 0.03 0.01 -0.03 -0.04 7.75 7.71 2a7oA16 LYS 87 H 0.07 0.57 -0.14 -0.55 8.42 8.37 2a7oA16 LYS 87 HA -0.08 0.00 0.43 -0.75 4.32 3.92 2a7oA16 LYS 87 HB2 0.00 0.06 0.15 -0.04 1.87 2.04 2a7oA16 LYS 87 HB3 -0.00 0.18 0.21 -0.04 1.79 2.14 2a7oA16 LYS 87 HG2 -0.05 -0.03 -0.04 -0.04 1.46 1.30 2a7oA16 LYS 87 HG3 -0.04 -0.02 0.04 -0.04 1.46 1.40 2a7oA16 LYS 87 HD2 -0.07 0.00 -0.00 -0.04 1.69 1.58 2a7oA16 LYS 87 HD3 -0.12 -0.01 -0.02 -0.04 1.68 1.49 2a7oA16 LYS 87 HE2 -0.02 -0.00 -0.04 -0.04 2.99 2.89 2a7oA16 LYS 87 HE3 -0.02 0.02 -0.07 -0.04 2.99 2.88 2a7oA16 THR 88 H 0.08 0.39 -0.46 -0.55 8.28 7.74 2a7oA16 THR 88 HA 0.17 0.01 0.25 -0.75 4.39 4.06 2a7oA16 THR 88 HB 0.16 0.15 0.30 -0.04 4.32 4.88 2a7oA16 THR 88 HG23 0.31 -0.01 -0.13 -0.04 1.22 1.34 2a7oA16 LYS 89 H 0.31 0.79 0.16 -0.55 8.42 9.12 2a7oA16 LYS 89 HA 0.13 0.02 0.24 -0.75 4.32 3.95 2a7oA16 LYS 89 HB2 0.09 0.01 0.06 -0.04 1.87 1.99 2a7oA16 LYS 89 HB3 0.10 -0.01 0.10 -0.04 1.79 1.93 2a7oA16 LYS 89 HG2 0.33 -0.06 -0.03 -0.04 1.46 1.66 2a7oA16 LYS 89 HG3 0.41 0.47 0.12 -0.04 1.46 2.42 2a7oA16 LYS 89 HD2 0.26 -0.11 0.03 -0.04 1.69 1.83 2a7oA16 LYS 89 HD3 0.14 -0.01 0.13 -0.04 1.68 1.90 2a7oA16 LYS 89 HE2 0.11 -0.01 -0.18 -0.04 2.99 2.86 2a7oA16 LYS 89 HE3 0.14 -0.03 -0.04 -0.04 2.99 3.02 2a7oA16 GLU 90 H 0.08 0.53 -0.28 -0.55 8.60 8.38 2a7oA16 GLU 90 HA 0.05 0.02 0.51 -0.75 4.29 4.11 2a7oA16 GLU 90 HB2 -0.06 0.11 0.09 -0.04 2.09 2.20 2a7oA16 GLU 90 HB3 -0.01 -0.06 0.04 -0.04 1.99 1.92 2a7oA16 GLU 90 HG2 0.00 -0.07 0.03 -0.04 2.34 2.27 2a7oA16 GLU 90 HG3 -0.17 0.27 0.09 -0.04 2.34 2.50 2a7oA16 TYR 91 H 0.17 0.44 -0.22 -0.55 8.29 8.13 2a7oA16 TYR 91 HA 0.03 0.01 0.34 -0.75 4.56 4.18 2a7oA16 TYR 91 HB2 0.01 -0.01 0.14 -0.04 3.06 3.15 2a7oA16 TYR 91 HB3 0.01 0.15 0.31 -0.04 2.98 3.40 2a7oA16 TYR 91 HD2 0.01 0.01 -0.01 -0.04 7.15 7.12 2a7oA16 TYR 91 HE2 0.02 -0.01 -0.03 -0.04 6.85 6.78 2a7oA16 ILE 92 H 0.08 0.83 0.08 -0.55 8.25 8.69 2a7oA16 ILE 92 HA -0.43 -0.04 0.39 -0.75 4.18 3.35 2a7oA16 ILE 92 HB -0.03 0.10 0.14 -0.04 1.89 2.06 2a7oA16 ILE 92 HG12 0.03 0.05 0.08 -0.04 1.49 1.60 2a7oA16 ILE 92 HG13 0.03 -0.07 -0.16 -0.04 1.21 0.97 2a7oA16 ILE 92 HG23 -0.26 -0.00 -0.21 -0.04 0.93 0.41 2a7oA16 ILE 92 HD13 -0.19 -0.02 -0.03 -0.04 0.88 0.59 2a7oA16 LYS 93 H 0.02 0.60 -0.16 -0.55 8.42 8.32 2a7oA16 LYS 93 HA 0.14 0.04 0.42 -0.75 4.32 4.16 2a7oA16 LYS 93 HB2 0.07 0.09 0.20 -0.04 1.87 2.18 2a7oA16 LYS 93 HB3 0.11 -0.04 0.07 -0.04 1.79 1.89 2a7oA16 LYS 93 HG2 0.25 -0.01 0.05 -0.04 1.46 1.71 2a7oA16 LYS 93 HG3 0.10 0.18 0.14 -0.04 1.46 1.84 2a7oA16 LYS 93 HD2 0.07 -0.01 -0.01 -0.04 1.69 1.70 2a7oA16 LYS 93 HD3 0.07 -0.03 0.02 -0.04 1.68 1.70 2a7oA16 LYS 93 HE2 0.06 0.02 0.02 -0.04 2.99 3.06 2a7oA16 LYS 93 HE3 0.07 -0.01 0.02 -0.04 2.99 3.03 2a7oA16 LYS 94 H 0.01 0.50 -0.25 -0.55 8.42 8.13 2a7oA16 LYS 94 HA 0.02 -0.01 0.08 -0.75 4.32 3.65 2a7oA16 LYS 94 HB2 0.03 0.02 0.13 -0.04 1.87 2.01 2a7oA16 LYS 94 HB3 0.03 0.08 0.15 -0.04 1.79 2.02 2a7oA16 LYS 94 HG2 -0.01 0.00 -0.12 -0.04 1.46 1.29 2a7oA16 LYS 94 HG3 0.01 -0.04 0.04 -0.04 1.46 1.42 2a7oA16 LYS 94 HD2 0.04 -0.02 -0.01 -0.04 1.69 1.65 2a7oA16 LYS 94 HD3 0.06 -0.00 -0.03 -0.04 1.68 1.67 2a7oA16 LYS 94 HE2 0.01 0.00 -0.03 -0.04 2.99 2.93 2a7oA16 LYS 94 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.93 2a7oA16 TYR 95 H -0.07 0.66 -0.19 -0.55 8.29 8.13 2a7oA16 TYR 95 HA -0.24 -0.01 0.44 -0.75 4.56 4.00 2a7oA16 TYR 95 HB2 -0.83 0.05 0.08 -0.04 3.06 2.32 2a7oA16 TYR 95 HB3 -0.45 0.18 0.27 -0.04 2.98 2.93 2a7oA16 TYR 95 HD2 -0.41 0.06 -0.23 -0.04 7.15 6.53 2a7oA16 TYR 95 HE2 0.19 -0.02 -0.08 -0.04 6.85 6.90 2a7oA16 MET 96 H 0.03 0.84 0.04 -0.55 8.47 8.83 2a7oA16 MET 96 HA 0.34 -0.07 0.22 -0.75 4.52 4.25 2a7oA16 MET 96 HB2 -0.00 0.12 0.05 -0.04 2.15 2.28 2a7oA16 MET 96 HB3 0.09 -0.06 0.09 -0.04 2.03 2.11 2a7oA16 MET 96 HG2 -0.05 -0.14 0.01 -0.04 2.63 2.41 2a7oA16 MET 96 HG3 -0.48 0.17 0.01 -0.04 2.56 2.23 2a7oA16 MET 96 HE3 -0.17 -0.03 0.01 -0.04 2.10 1.86 2a7oA16 GLN 97 H 0.03 0.46 -0.60 -0.55 8.47 7.81 2a7oA16 GLN 97 HA 0.08 0.01 0.40 -0.75 4.36 4.09 2a7oA16 GLN 97 HB2 -0.01 0.18 0.03 -0.04 2.15 2.31 2a7oA16 GLN 97 HB3 0.02 -0.09 0.08 -0.04 2.02 1.99 2a7oA16 GLN 97 HG2 0.04 0.29 -0.11 -0.04 2.40 2.58 2a7oA16 GLN 97 HG3 0.04 -0.11 -0.06 -0.04 2.39 2.22 2a7oA16 GLN 97 HE21 0.14 0.52 0.03 -0.04 6.97 7.63 2a7oA16 GLN 97 HE22 0.25 -0.04 -0.12 -0.04 7.69 7.74 2a7oA16 LYS 98 H -0.18 0.62 -0.35 -0.55 8.42 7.96 2a7oA16 LYS 98 HA -0.14 0.05 0.45 -0.75 4.32 3.93 2a7oA16 LYS 98 HB2 -0.31 -0.05 0.09 -0.04 1.87 1.57 2a7oA16 LYS 98 HB3 -0.33 0.05 0.15 -0.04 1.79 1.63 2a7oA16 LYS 98 HG2 -0.93 -0.09 0.05 -0.04 1.46 0.45 2a7oA16 LYS 98 HG3 -0.92 0.01 0.01 -0.04 1.46 0.52 2a7oA16 LYS 98 HD2 -1.52 -0.17 -0.17 -0.04 1.69 -0.21 2a7oA16 LYS 98 HD3 -0.76 0.07 -0.67 -0.04 1.68 0.29 2a7oA16 LYS 98 HE2 -0.41 -0.23 0.00 -0.04 2.99 2.31 2a7oA16 LYS 98 HE3 -0.28 0.42 0.05 -0.04 2.99 3.13 2a7oA16 PHE 99 H -0.06 0.39 -0.34 -0.55 8.34 7.77 2a7oA16 PHE 99 HA 0.03 0.09 0.53 -0.75 4.62 4.52 2a7oA16 PHE 99 HB2 0.10 0.10 -0.10 -0.04 3.15 3.21 2a7oA16 PHE 99 HB3 0.11 0.25 0.04 -0.04 3.06 3.42 2a7oA16 PHE 99 HD2 0.09 0.12 -0.01 -0.04 7.28 7.43 2a7oA16 PHE 99 HE2 0.19 -0.00 -0.27 -0.04 7.38 7.26 2a7oA16 PHE 99 HZ 0.41 -0.05 -0.11 -0.04 7.32 7.53 2a7oA16 GLY 100 H 0.14 0.25 -0.23 -0.55 8.43 8.04 2a7oA16 GLY 100 HA2 0.07 0.09 0.32 -0.51 4.01 3.98 2a7oA16 GLY 100 HA3 0.08 0.10 0.92 -0.51 4.01 4.60 2a7oA16 ALA 101 H 0.08 0.17 0.20 -0.55 8.40 8.31 2a7oA16 ALA 101 HA 0.07 0.45 0.68 -0.75 4.34 4.79 2a7oA16 ALA 101 HB3 0.04 -0.00 0.12 -0.04 1.41 1.53 2a7oA16 VAL 102 H 0.09 0.17 -0.00 -0.55 8.24 7.96 2a7oA16 VAL 102 HA 0.08 0.24 0.93 -0.75 4.13 4.62 2a7oA16 VAL 102 HB 0.01 -0.04 -0.17 -0.04 2.12 1.89 2a7oA16 VAL 102 HG13 0.00 0.01 -0.02 -0.04 0.97 0.92 2a7oA16 VAL 102 HG23 0.03 0.01 -0.12 -0.04 0.95 0.83 2a7oA16 TYR 103 H 0.05 0.81 0.04 -0.55 8.29 8.64 2a7oA16 TYR 103 HA -0.68 0.08 0.46 -0.75 4.56 3.66 2a7oA16 TYR 103 HB2 -0.36 0.12 -0.31 -0.04 3.06 2.47 2a7oA16 TYR 103 HB3 -0.20 0.02 -0.10 -0.04 2.98 2.66 2a7oA16 TYR 103 HD2 -1.42 -0.04 -0.12 -0.04 7.15 5.53 2a7oA16 TYR 103 HE2 -0.09 -0.01 -0.16 -0.04 6.85 6.55 2a7oA16 LYS 104 H -0.12 0.36 0.15 -0.55 8.42 8.25 2a7oA16 LYS 104 HA -0.32 0.17 0.90 -0.75 4.32 4.31 2a7oA16 LYS 104 HB2 0.01 -0.08 0.11 -0.04 1.87 1.86 2a7oA16 LYS 104 HB3 -0.06 0.04 -0.04 -0.04 1.79 1.69 2a7oA16 LYS 104 HG2 0.14 0.28 0.11 -0.04 1.46 1.95 2a7oA16 LYS 104 HG3 0.23 -0.03 0.19 -0.04 1.46 1.81 2a7oA16 LYS 104 HD2 0.05 -0.05 0.05 -0.04 1.69 1.70 2a7oA16 LYS 104 HD3 0.03 -0.06 -0.01 -0.04 1.68 1.60 2a7oA16 LYS 104 HE2 0.05 -0.10 0.09 -0.04 2.99 2.99 2a7oA16 LYS 104 HE3 0.11 0.15 0.17 -0.04 2.99 3.37 2a7oA16 PRO 105 HA 0.45 0.09 0.33 -0.51 4.44 4.79 2a7oA16 PRO 105 HB2 -0.02 0.07 -0.08 -0.04 2.28 2.21 2a7oA16 PRO 105 HB3 0.19 0.04 0.04 -0.04 2.02 2.25 2a7oA16 PRO 105 HG2 -0.31 0.02 0.03 -0.04 2.03 1.73 2a7oA16 PRO 105 HG3 -0.58 0.04 0.02 -0.04 2.03 1.47 2a7oA16 PRO 105 HD2 -0.49 0.13 0.20 -0.04 3.68 3.48 2a7oA16 PRO 105 HD3 -1.58 0.20 -0.24 -0.04 3.65 2.00 2a7oA16 LYS 106 H -0.05 0.11 -0.23 -0.55 8.42 7.70 2a7oA16 LYS 106 HA 0.03 0.12 0.61 -0.75 4.32 4.33 2a7oA16 LYS 106 HB2 0.00 0.04 0.09 -0.04 1.87 1.96 2a7oA16 LYS 106 HB3 -0.03 -0.04 0.08 -0.04 1.79 1.76 2a7oA16 LYS 106 HG2 -0.01 -0.11 -0.06 -0.04 1.46 1.24 2a7oA16 LYS 106 HG3 0.01 0.09 -0.20 -0.04 1.46 1.31 2a7oA16 LYS 106 HD2 -0.02 0.01 -0.01 -0.04 1.69 1.63 2a7oA16 LYS 106 HD3 -0.04 -0.04 -0.00 -0.04 1.68 1.56 2a7oA16 LYS 106 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 2a7oA16 LYS 106 HE3 -0.02 0.00 -0.02 -0.04 2.99 2.92 2a7oA16 GLU 107 H 0.12 0.38 -0.34 -0.55 8.60 8.22 2a7oA16 GLU 107 HA 0.04 0.14 0.66 -0.75 4.29 4.37 2a7oA16 GLU 107 HB2 0.17 0.14 0.11 -0.04 2.09 2.46 2a7oA16 GLU 107 HB3 0.04 0.01 0.16 -0.04 1.99 2.17 2a7oA16 GLU 107 HG2 0.05 -0.14 -0.03 -0.04 2.34 2.19 2a7oA16 GLU 107 HG3 0.06 0.02 0.05 -0.04 2.34 2.43 2a7oA16 ASP 108 H 0.15 0.22 -0.57 -0.55 8.40 7.64 2a7oA16 ASP 108 HA -0.15 0.08 0.26 -0.75 4.63 4.06 2a7oA16 ASP 108 HB2 0.60 -0.11 0.06 -0.04 2.71 3.22 2a7oA16 ASP 108 HB3 0.24 0.30 0.13 -0.04 2.70 3.33 2a7oA16 THR 109 H -0.24 0.09 0.03 -0.55 8.28 7.61 2a7oA16 THR 109 HA -0.09 0.13 0.16 -0.75 4.39 3.84 2a7oA16 THR 109 HB -0.31 0.05 0.07 -0.04 4.32 4.10 2a7oA16 THR 109 HG23 -0.11 -0.01 0.01 -0.04 1.22 1.07