============================================================================= 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 -0.502 -5.206 0.543 -99.200 -91.000 PHE 20 1.000 3.478 1.272 -6.095 -99.200 -91.000 TYR 28 0.840 1.833 12.975 -4.803 -99.200 -91.000 PHE 44 1.000 7.270 10.258 2.316 -99.200 -91.000 HIS 46 0.900 -0.936 10.656 10.126 -99.200 -91.000 HIS 53 0.900 -4.100 -0.731 8.143 -99.200 -91.000 TYR 62 0.840 -14.060 -4.510 -3.432 -99.200 -91.000 HIS 77 0.900 -3.786 0.006 -13.086 -99.200 -91.000 TYR 82 0.840 -6.302 5.255 -2.063 -99.200 -91.000 TYR 86 0.840 -5.663 9.854 0.484 -99.200 -91.000 PHE 90 1.000 -4.454 15.176 1.716 -99.200 -91.000 TYR 94 0.840 -0.537 14.654 4.166 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a7oA13 THR 10 H -0.00 0.20 0.03 -0.55 8.28 7.96 2a7oA13 THR 10 HA -0.01 -0.06 0.29 -0.75 4.39 3.86 2a7oA13 THR 10 HB -0.00 -0.20 0.11 -0.04 4.32 4.18 2a7oA13 THR 10 HG23 -0.00 0.03 0.07 -0.04 1.22 1.28 2a7oA13 SER 11 H -0.01 0.29 0.14 -0.55 8.46 8.33 2a7oA13 SER 11 HA -0.01 0.07 0.58 -0.75 4.49 4.38 2a7oA13 SER 11 HB2 -0.01 0.07 0.05 -0.04 3.95 4.01 2a7oA13 SER 11 HB3 -0.02 -0.00 0.06 -0.04 3.93 3.93 2a7oA13 SER 12 H -0.01 0.03 -0.23 -0.55 8.46 7.71 2a7oA13 SER 12 HA -0.01 0.18 0.45 -0.75 4.49 4.36 2a7oA13 SER 12 HB2 -0.00 0.11 0.01 -0.04 3.95 4.03 2a7oA13 SER 12 HB3 -0.00 0.06 0.10 -0.04 3.93 4.04 2a7oA13 GLU 13 H -0.00 0.14 -0.18 -0.55 8.60 8.01 2a7oA13 GLU 13 HA 0.00 0.19 0.58 -0.75 4.29 4.31 2a7oA13 GLU 13 HB2 0.00 0.04 0.03 -0.04 2.09 2.12 2a7oA13 GLU 13 HB3 0.00 0.03 0.05 -0.04 1.99 2.03 2a7oA13 GLU 13 HG2 -0.00 -0.11 0.10 -0.04 2.34 2.28 2a7oA13 GLU 13 HG3 -0.00 0.10 0.03 -0.04 2.34 2.42 2a7oA13 LEU 14 H -0.00 0.39 -0.07 -0.55 8.37 8.14 2a7oA13 LEU 14 HA -0.00 0.09 0.41 -0.75 4.35 4.10 2a7oA13 LEU 14 HB2 -0.01 0.22 0.19 -0.04 1.64 2.00 2a7oA13 LEU 14 HB3 -0.01 0.03 0.10 -0.04 1.64 1.72 2a7oA13 LEU 14 HG -0.01 0.00 0.00 -0.04 1.64 1.60 2a7oA13 LEU 14 HD13 -0.00 0.00 0.03 -0.04 0.93 0.92 2a7oA13 LEU 14 HD23 -0.00 0.00 0.03 -0.04 0.89 0.88 2a7oA13 ALA 15 H -0.00 0.25 -0.58 -0.55 8.40 7.52 2a7oA13 ALA 15 HA -0.00 0.04 0.35 -0.75 4.34 3.97 2a7oA13 ALA 15 HB3 -0.02 0.03 0.04 -0.04 1.41 1.43 2a7oA13 LYS 16 H 0.00 0.19 -0.63 -0.55 8.42 7.43 2a7oA13 LYS 16 HA 0.01 0.09 0.59 -0.75 4.32 4.26 2a7oA13 LYS 16 HB2 0.00 0.24 0.22 -0.04 1.87 2.29 2a7oA13 LYS 16 HB3 0.01 -0.03 0.07 -0.04 1.79 1.80 2a7oA13 LYS 16 HG2 0.01 -0.01 0.08 -0.04 1.46 1.49 2a7oA13 LYS 16 HG3 0.00 0.25 0.20 -0.04 1.46 1.87 2a7oA13 LYS 16 HD2 0.00 -0.07 0.07 -0.04 1.69 1.64 2a7oA13 LYS 16 HD3 0.00 -0.00 0.03 -0.04 1.68 1.68 2a7oA13 LYS 16 HE2 0.00 -0.00 -0.08 -0.04 2.99 2.87 2a7oA13 LYS 16 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 2a7oA13 LYS 17 H 0.01 0.31 -0.24 -0.55 8.42 7.94 2a7oA13 LYS 17 HA 0.01 0.12 0.68 -0.75 4.32 4.37 2a7oA13 LYS 17 HB2 0.01 0.15 0.19 -0.04 1.87 2.18 2a7oA13 LYS 17 HB3 0.01 -0.03 0.04 -0.04 1.79 1.77 2a7oA13 LYS 17 HG2 0.01 -0.00 0.03 -0.04 1.46 1.46 2a7oA13 LYS 17 HG3 0.01 -0.00 0.02 -0.04 1.46 1.44 2a7oA13 LYS 17 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 2a7oA13 LYS 17 HD3 0.01 -0.08 -0.03 -0.04 1.68 1.54 2a7oA13 LYS 17 HE2 0.00 0.05 0.11 -0.04 2.99 3.11 2a7oA13 LYS 17 HE3 0.00 -0.03 0.01 -0.04 2.99 2.94 2a7oA13 SER 18 H 0.01 0.43 0.12 -0.55 8.46 8.48 2a7oA13 SER 18 HA 0.04 -0.00 0.32 -0.75 4.49 4.09 2a7oA13 SER 18 HB2 -0.00 0.01 0.13 -0.04 3.95 4.04 2a7oA13 SER 18 HB3 0.01 0.14 0.15 -0.04 3.93 4.18 2a7oA13 LYS 19 H 0.03 0.71 -0.21 -0.55 8.42 8.40 2a7oA13 LYS 19 HA 0.19 0.02 0.51 -0.75 4.32 4.28 2a7oA13 LYS 19 HB2 0.03 0.07 0.10 -0.04 1.87 2.03 2a7oA13 LYS 19 HB3 0.06 -0.05 0.06 -0.04 1.79 1.82 2a7oA13 LYS 19 HG2 0.01 -0.08 0.05 -0.04 1.46 1.40 2a7oA13 LYS 19 HG3 0.01 0.39 0.12 -0.04 1.46 1.93 2a7oA13 LYS 19 HD2 -0.00 -0.02 0.01 -0.04 1.69 1.63 2a7oA13 LYS 19 HD3 -0.01 -0.02 0.00 -0.04 1.68 1.61 2a7oA13 LYS 19 HE2 0.01 -0.01 0.00 -0.04 2.99 2.95 2a7oA13 LYS 19 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 2a7oA13 GLU 20 H 0.03 0.32 -0.29 -0.55 8.60 8.12 2a7oA13 GLU 20 HA 0.00 0.07 0.48 -0.75 4.29 4.09 2a7oA13 GLU 20 HB2 0.00 -0.04 0.07 -0.04 2.09 2.08 2a7oA13 GLU 20 HB3 0.01 0.03 0.11 -0.04 1.99 2.09 2a7oA13 GLU 20 HG2 0.02 0.23 0.31 -0.04 2.34 2.85 2a7oA13 GLU 20 HG3 0.01 -0.00 0.08 -0.04 2.34 2.38 2a7oA13 VAL 21 H 0.04 0.67 -0.05 -0.55 8.24 8.34 2a7oA13 VAL 21 HA 0.01 0.05 0.54 -0.75 4.13 3.97 2a7oA13 VAL 21 HB 0.04 0.05 0.14 -0.04 2.12 2.31 2a7oA13 VAL 21 HG13 0.03 -0.02 -0.04 -0.04 0.97 0.89 2a7oA13 VAL 21 HG23 0.02 0.05 0.03 -0.04 0.95 1.01 2a7oA13 PHE 22 H 0.15 0.79 -0.07 -0.55 8.34 8.66 2a7oA13 PHE 22 HA -0.03 -0.10 0.37 -0.75 4.62 4.10 2a7oA13 PHE 22 HB2 -0.04 -0.09 -0.04 -0.04 3.15 2.95 2a7oA13 PHE 22 HB3 -0.04 0.29 0.19 -0.04 3.06 3.46 2a7oA13 PHE 22 HD2 -0.07 -0.03 -0.16 -0.04 7.28 6.98 2a7oA13 PHE 22 HE2 -0.09 -0.01 -0.10 -0.04 7.38 7.14 2a7oA13 PHE 22 HZ -0.08 -0.00 -0.18 -0.04 7.32 7.02 2a7oA13 ARG 23 H -0.07 0.67 -0.15 -0.55 8.46 8.36 2a7oA13 ARG 23 HA -0.78 -0.01 0.34 -0.75 4.34 3.13 2a7oA13 ARG 23 HB2 -0.19 -0.06 0.06 -0.04 1.90 1.67 2a7oA13 ARG 23 HB3 -0.14 0.11 0.14 -0.04 1.80 1.87 2a7oA13 ARG 23 HG2 -0.04 -0.05 -0.01 -0.04 1.67 1.53 2a7oA13 ARG 23 HG3 -0.07 0.22 0.15 -0.04 1.67 1.93 2a7oA13 ARG 23 HD2 -0.09 -0.05 -0.38 -0.04 3.22 2.67 2a7oA13 ARG 23 HD3 -0.05 -0.03 -0.06 -0.04 3.22 3.04 2a7oA13 LYS 24 H -0.10 0.43 -0.52 -0.55 8.42 7.68 2a7oA13 LYS 24 HA -0.07 0.02 0.48 -0.75 4.32 4.00 2a7oA13 LYS 24 HB2 -0.03 0.11 0.17 -0.04 1.87 2.08 2a7oA13 LYS 24 HB3 -0.03 0.10 0.25 -0.04 1.79 2.07 2a7oA13 LYS 24 HG2 -0.01 -0.02 0.02 -0.04 1.46 1.41 2a7oA13 LYS 24 HG3 -0.01 -0.05 -0.13 -0.04 1.46 1.23 2a7oA13 LYS 24 HD2 -0.02 -0.03 0.11 -0.04 1.69 1.71 2a7oA13 LYS 24 HD3 -0.01 0.02 0.03 -0.04 1.68 1.67 2a7oA13 LYS 24 HE2 0.00 -0.03 0.00 -0.04 2.99 2.92 2a7oA13 LYS 24 HE3 0.00 -0.00 0.01 -0.04 2.99 2.96 2a7oA13 GLU 25 H -0.07 0.63 0.09 -0.55 8.60 8.70 2a7oA13 GLU 25 HA 0.00 0.04 0.49 -0.75 4.29 4.07 2a7oA13 GLU 25 HB2 0.00 -0.01 0.06 -0.04 2.09 2.10 2a7oA13 GLU 25 HB3 0.01 -0.01 0.12 -0.04 1.99 2.07 2a7oA13 GLU 25 HG2 -0.00 0.43 0.16 -0.04 2.34 2.88 2a7oA13 GLU 25 HG3 -0.00 -0.01 0.16 -0.04 2.34 2.44 2a7oA13 MET 26 H -0.24 0.73 -0.11 -0.55 8.47 8.30 2a7oA13 MET 26 HA -0.03 0.03 0.62 -0.75 4.52 4.38 2a7oA13 MET 26 HB2 -0.54 -0.01 0.07 -0.04 2.15 1.62 2a7oA13 MET 26 HB3 -0.57 0.11 0.12 -0.04 2.03 1.65 2a7oA13 MET 26 HG2 -0.24 0.07 0.02 -0.04 2.63 2.44 2a7oA13 MET 26 HG3 -0.04 -0.07 -0.04 -0.04 2.56 2.37 2a7oA13 MET 26 HE3 -0.13 -0.01 -0.10 -0.04 2.10 1.82 2a7oA13 SER 27 H -0.15 0.52 -0.22 -0.55 8.46 8.06 2a7oA13 SER 27 HA -0.07 0.02 0.47 -0.75 4.49 4.15 2a7oA13 SER 27 HB2 -0.05 0.15 0.26 -0.04 3.95 4.27 2a7oA13 SER 27 HB3 -0.04 -0.09 0.05 -0.04 3.93 3.81 2a7oA13 GLN 28 H -0.00 0.55 -0.18 -0.55 8.47 8.29 2a7oA13 GLN 28 HA 0.03 0.01 0.38 -0.75 4.36 4.03 2a7oA13 GLN 28 HB2 0.05 0.05 0.19 -0.04 2.15 2.39 2a7oA13 GLN 28 HB3 0.05 -0.04 0.02 -0.04 2.02 2.01 2a7oA13 GLN 28 HG2 0.01 0.19 0.09 -0.04 2.40 2.64 2a7oA13 GLN 28 HG3 0.02 -0.05 -0.01 -0.04 2.39 2.31 2a7oA13 GLN 28 HE21 0.02 -0.00 -0.01 -0.04 6.97 6.93 2a7oA13 GLN 28 HE22 0.02 -0.02 -0.01 -0.04 7.69 7.65 2a7oA13 PHE 29 H 0.16 0.65 -0.11 -0.55 8.34 8.48 2a7oA13 PHE 29 HA 0.01 0.02 0.49 -0.75 4.62 4.38 2a7oA13 PHE 29 HB2 -0.00 0.06 0.19 -0.04 3.15 3.35 2a7oA13 PHE 29 HB3 -0.03 0.05 0.28 -0.04 3.06 3.32 2a7oA13 PHE 29 HD2 0.01 0.03 -0.03 -0.04 7.28 7.25 2a7oA13 PHE 29 HE2 0.04 -0.04 0.01 -0.04 7.38 7.35 2a7oA13 PHE 29 HZ 0.06 0.04 -0.03 -0.04 7.32 7.35 2a7oA13 ILE 30 H 0.14 0.79 -0.09 -0.55 8.25 8.54 2a7oA13 ILE 30 HA -0.12 -0.01 0.43 -0.75 4.18 3.73 2a7oA13 ILE 30 HB -0.05 0.13 0.20 -0.04 1.89 2.12 2a7oA13 ILE 30 HG12 0.08 -0.06 -0.05 -0.04 1.49 1.42 2a7oA13 ILE 30 HG13 0.22 0.07 0.06 -0.04 1.21 1.52 2a7oA13 ILE 30 HG23 -0.19 -0.01 -0.10 -0.04 0.93 0.58 2a7oA13 ILE 30 HD13 -0.00 -0.04 -0.20 -0.04 0.88 0.59 2a7oA13 VAL 31 H -0.05 0.82 -0.02 -0.55 8.24 8.45 2a7oA13 VAL 31 HA -0.15 -0.02 0.46 -0.75 4.13 3.66 2a7oA13 VAL 31 HB 0.05 0.11 0.22 -0.04 2.12 2.46 2a7oA13 VAL 31 HG13 0.31 -0.02 -0.11 -0.04 0.97 1.10 2a7oA13 VAL 31 HG23 0.00 0.01 0.04 -0.04 0.95 0.96 2a7oA13 GLN 32 H -0.01 0.63 -0.22 -0.55 8.47 8.33 2a7oA13 GLN 32 HA 0.04 -0.02 0.34 -0.75 4.36 3.96 2a7oA13 GLN 32 HB2 -0.01 0.05 0.18 -0.04 2.15 2.33 2a7oA13 GLN 32 HB3 -0.15 0.20 0.25 -0.04 2.02 2.29 2a7oA13 GLN 32 HG2 -0.04 -0.05 0.02 -0.04 2.40 2.30 2a7oA13 GLN 32 HG3 -0.07 0.01 -0.13 -0.04 2.39 2.16 2a7oA13 GLN 32 HE21 -0.01 0.00 -0.00 -0.04 6.97 6.92 2a7oA13 GLN 32 HE22 0.00 -0.02 0.02 -0.04 7.69 7.65 2a7oA13 CYS 33 H -0.18 0.56 -0.10 -0.55 8.50 8.23 2a7oA13 CYS 33 HA -0.07 -0.00 0.44 -0.75 4.58 4.20 2a7oA13 CYS 33 HB2 -0.20 0.09 0.21 -0.04 2.97 3.03 2a7oA13 CYS 33 HB3 -0.10 -0.06 0.05 -0.04 2.97 2.81 2a7oA13 LEU 34 H -0.04 0.65 -0.16 -0.55 8.37 8.27 2a7oA13 LEU 34 HA 0.06 0.06 0.62 -0.75 4.35 4.34 2a7oA13 LEU 34 HB2 -0.24 0.08 0.09 -0.04 1.64 1.53 2a7oA13 LEU 34 HB3 -0.12 -0.11 0.05 -0.04 1.64 1.42 2a7oA13 LEU 34 HG -0.29 0.20 -0.03 -0.04 1.64 1.48 2a7oA13 LEU 34 HD13 -0.58 -0.04 -0.10 -0.04 0.93 0.17 2a7oA13 LEU 34 HD23 -0.49 -0.01 -0.06 -0.04 0.89 0.30 2a7oA13 ASN 35 H 0.22 0.53 -0.14 -0.55 8.53 8.60 2a7oA13 ASN 35 HA 0.16 -0.05 0.47 -0.75 4.76 4.59 2a7oA13 ASN 35 HB2 0.08 0.33 0.24 -0.04 2.88 3.48 2a7oA13 ASN 35 HB3 0.03 -0.08 -0.01 -0.04 2.79 2.69 2a7oA13 ASN 35 HD21 0.23 0.62 0.06 -0.04 7.03 7.90 2a7oA13 ASN 35 HD22 0.08 -0.14 -0.06 -0.04 7.74 7.58 2a7oA13 PRO 36 HA -0.02 0.02 0.42 -0.51 4.44 4.34 2a7oA13 PRO 36 HB2 -0.22 0.01 0.01 -0.04 2.28 2.03 2a7oA13 PRO 36 HB3 -0.07 -0.03 0.10 -0.04 2.02 1.98 2a7oA13 PRO 36 HG2 -0.04 0.14 0.06 -0.04 2.03 2.15 2a7oA13 PRO 36 HG3 -0.02 -0.02 0.08 -0.04 2.03 2.03 2a7oA13 PRO 36 HD2 0.17 0.16 -0.50 -0.04 3.68 3.48 2a7oA13 PRO 36 HD3 0.04 0.12 0.09 -0.04 3.65 3.86 2a7oA13 TYR 37 H 0.30 0.40 -0.54 -0.55 8.29 7.90 2a7oA13 TYR 37 HA 0.03 0.09 0.47 -0.75 4.56 4.40 2a7oA13 TYR 37 HB2 0.05 0.12 0.23 -0.04 3.06 3.41 2a7oA13 TYR 37 HB3 0.03 0.27 0.22 -0.04 2.98 3.46 2a7oA13 TYR 37 HD2 0.03 0.14 0.21 -0.04 7.15 7.49 2a7oA13 TYR 37 HE2 0.00 0.08 0.03 -0.04 6.85 6.92 2a7oA13 ARG 38 H 0.19 0.39 -0.09 -0.55 8.46 8.38 2a7oA13 ARG 38 HA 0.12 0.13 0.69 -0.75 4.34 4.53 2a7oA13 ARG 38 HB2 0.01 -0.04 0.07 -0.04 1.90 1.91 2a7oA13 ARG 38 HB3 0.24 -0.08 0.05 -0.04 1.80 1.96 2a7oA13 ARG 38 HG2 0.03 0.22 0.18 -0.04 1.67 2.07 2a7oA13 ARG 38 HG3 -0.06 0.00 -0.21 -0.04 1.67 1.36 2a7oA13 ARG 38 HD2 -0.38 -0.09 -0.04 -0.04 3.22 2.68 2a7oA13 ARG 38 HD3 -0.96 -0.04 -0.03 -0.04 3.22 2.14 2a7oA13 LYS 39 H 0.04 0.13 -0.67 -0.55 8.42 7.37 2a7oA13 LYS 39 HA -0.01 0.10 0.59 -0.75 4.32 4.24 2a7oA13 LYS 39 HB2 -0.02 0.11 0.04 -0.04 1.87 1.96 2a7oA13 LYS 39 HB3 -0.02 -0.10 0.05 -0.04 1.79 1.68 2a7oA13 LYS 39 HG2 -0.00 0.16 0.11 -0.04 1.46 1.69 2a7oA13 LYS 39 HG3 -0.02 -0.05 0.03 -0.04 1.46 1.38 2a7oA13 LYS 39 HD2 -0.02 -0.06 0.01 -0.04 1.69 1.58 2a7oA13 LYS 39 HD3 -0.02 0.02 -0.06 -0.04 1.68 1.57 2a7oA13 LYS 39 HE2 -0.01 0.21 -0.14 -0.04 2.99 3.01 2a7oA13 LYS 39 HE3 -0.02 -0.05 -0.10 -0.04 2.99 2.78 2a7oA13 PRO 40 HA 0.01 0.15 0.37 -0.51 4.44 4.46 2a7oA13 PRO 40 HB2 -0.00 0.01 0.05 -0.04 2.28 2.30 2a7oA13 PRO 40 HB3 -0.00 0.04 0.13 -0.04 2.02 2.14 2a7oA13 PRO 40 HG2 -0.01 0.00 0.04 -0.04 2.03 2.02 2a7oA13 PRO 40 HG3 -0.01 0.02 0.09 -0.04 2.03 2.09 2a7oA13 PRO 40 HD2 -0.01 0.03 0.23 -0.04 3.68 3.89 2a7oA13 PRO 40 HD3 -0.01 0.22 0.24 -0.04 3.65 4.06 2a7oA13 ASP 41 H -0.01 0.03 -0.53 -0.55 8.40 7.34 2a7oA13 ASP 41 HA -0.01 0.20 0.69 -0.75 4.63 4.76 2a7oA13 ASP 41 HB2 -0.02 0.01 0.09 -0.04 2.71 2.75 2a7oA13 ASP 41 HB3 -0.01 -0.03 -0.03 -0.04 2.70 2.59 2a7oA13 CYS 42 H -0.01 0.28 -0.43 -0.55 8.50 7.80 2a7oA13 CYS 42 HA -0.07 -0.05 0.43 -0.75 4.58 4.14 2a7oA13 CYS 42 HB2 -0.01 0.11 0.18 -0.04 2.97 3.21 2a7oA13 CYS 42 HB3 0.03 0.01 0.04 -0.04 2.97 3.00 2a7oA13 LYS 43 H -0.08 0.07 0.17 -0.55 8.42 8.03 2a7oA13 LYS 43 HA -0.01 0.10 0.47 -0.75 4.32 4.13 2a7oA13 LYS 43 HB2 -0.05 -0.04 0.15 -0.04 1.87 1.89 2a7oA13 LYS 43 HB3 -0.01 -0.02 0.01 -0.04 1.79 1.73 2a7oA13 LYS 43 HG2 -0.04 0.05 0.09 -0.04 1.46 1.52 2a7oA13 LYS 43 HG3 -0.03 -0.05 0.05 -0.04 1.46 1.39 2a7oA13 LYS 43 HD2 -0.01 0.08 0.00 -0.04 1.69 1.72 2a7oA13 LYS 43 HD3 -0.02 -0.03 0.02 -0.04 1.68 1.61 2a7oA13 LYS 43 HE2 -0.00 0.02 0.02 -0.04 2.99 2.99 2a7oA13 LYS 43 HE3 -0.00 -0.03 0.01 -0.04 2.99 2.93 2a7oA13 VAL 44 H -0.03 0.11 -0.05 -0.55 8.24 7.71 2a7oA13 VAL 44 HA 0.08 0.30 0.97 -0.75 4.13 4.73 2a7oA13 VAL 44 HB 0.05 -0.02 -0.22 -0.04 2.12 1.88 2a7oA13 VAL 44 HG13 0.06 -0.03 -0.03 -0.04 0.97 0.92 2a7oA13 VAL 44 HG23 0.11 0.04 -0.10 -0.04 0.95 0.96 2a7oA13 GLY 45 H 0.16 0.61 -0.05 -0.55 8.43 8.61 2a7oA13 GLY 45 HA2 0.27 -0.06 -0.16 -0.51 4.01 3.55 2a7oA13 GLY 45 HA3 0.35 0.02 0.34 -0.51 4.01 4.20 2a7oA13 ARG 46 H 0.12 0.67 0.02 -0.55 8.46 8.71 2a7oA13 ARG 46 HA 0.14 0.46 0.69 -0.75 4.34 4.87 2a7oA13 ARG 46 HB2 0.06 0.12 -0.00 -0.04 1.90 2.03 2a7oA13 ARG 46 HB3 0.06 -0.16 0.13 -0.04 1.80 1.79 2a7oA13 ARG 46 HG2 0.06 -0.14 -0.51 -0.04 1.67 1.04 2a7oA13 ARG 46 HG3 0.06 0.28 -0.09 -0.04 1.67 1.87 2a7oA13 ARG 46 HD2 0.02 -0.10 -0.13 -0.04 3.22 2.98 2a7oA13 ARG 46 HD3 0.02 0.09 -0.06 -0.04 3.22 3.23 2a7oA13 ILE 47 H 0.17 0.72 0.08 -0.55 8.25 8.67 2a7oA13 ILE 47 HA 0.27 -0.06 0.62 -0.75 4.18 4.26 2a7oA13 ILE 47 HB 0.23 0.01 -0.01 -0.04 1.89 2.07 2a7oA13 ILE 47 HG12 -0.08 -0.06 -0.10 -0.04 1.49 1.21 2a7oA13 ILE 47 HG13 0.14 0.22 -0.09 -0.04 1.21 1.44 2a7oA13 ILE 47 HG23 0.33 -0.05 -0.16 -0.04 0.93 1.00 2a7oA13 ILE 47 HD13 0.04 -0.00 -0.02 -0.04 0.88 0.85 2a7oA13 THR 48 H 0.06 0.15 0.23 -0.55 8.28 8.17 2a7oA13 THR 48 HA 0.02 0.15 0.40 -0.75 4.39 4.21 2a7oA13 THR 48 HB -0.03 -0.02 0.04 -0.04 4.32 4.28 2a7oA13 THR 48 HG23 -0.05 0.04 0.09 -0.04 1.22 1.26 2a7oA13 THR 49 H 0.05 0.06 0.07 -0.55 8.28 7.91 2a7oA13 THR 49 HA 0.01 0.35 0.91 -0.75 4.39 4.91 2a7oA13 THR 49 HB 0.01 -0.25 0.05 -0.04 4.32 4.09 2a7oA13 THR 49 HG23 0.00 -0.00 0.10 -0.04 1.22 1.28 2a7oA13 THR 50 H 0.02 0.28 0.19 -0.55 8.28 8.22 2a7oA13 THR 50 HA 0.05 0.17 0.49 -0.75 4.39 4.35 2a7oA13 THR 50 HB -0.03 0.11 0.17 -0.04 4.32 4.53 2a7oA13 THR 50 HG23 0.01 0.02 0.09 -0.04 1.22 1.30 2a7oA13 GLU 51 H 0.05 0.12 -0.09 -0.55 8.60 8.14 2a7oA13 GLU 51 HA 0.09 0.11 0.41 -0.75 4.29 4.15 2a7oA13 GLU 51 HB2 0.02 -0.03 0.05 -0.04 2.09 2.09 2a7oA13 GLU 51 HB3 0.03 0.07 0.03 -0.04 1.99 2.08 2a7oA13 GLU 51 HG2 0.03 0.06 0.04 -0.04 2.34 2.42 2a7oA13 GLU 51 HG3 0.02 -0.08 0.09 -0.04 2.34 2.33 2a7oA13 ASP 52 H 0.09 0.08 -0.40 -0.55 8.40 7.61 2a7oA13 ASP 52 HA 0.10 0.08 0.41 -0.75 4.63 4.45 2a7oA13 ASP 52 HB2 0.10 0.01 0.21 -0.04 2.71 2.99 2a7oA13 ASP 52 HB3 0.20 0.07 0.04 -0.04 2.70 2.97 2a7oA13 PHE 53 H 0.28 0.51 -0.13 -0.55 8.34 8.45 2a7oA13 PHE 53 HA 0.01 0.06 0.37 -0.75 4.62 4.31 2a7oA13 PHE 53 HB2 0.04 0.07 0.06 -0.04 3.15 3.28 2a7oA13 PHE 53 HB3 0.03 0.10 0.26 -0.04 3.06 3.41 2a7oA13 PHE 53 HD2 0.01 0.03 -0.10 -0.04 7.28 7.17 2a7oA13 PHE 53 HE2 -0.00 -0.01 -0.28 -0.04 7.38 7.05 2a7oA13 PHE 53 HZ -0.02 0.12 0.03 -0.04 7.32 7.42 2a7oA13 LYS 54 H 0.27 0.68 -0.14 -0.55 8.42 8.67 2a7oA13 LYS 54 HA 0.03 0.02 0.38 -0.75 4.32 3.99 2a7oA13 LYS 54 HB2 0.13 0.09 0.17 -0.04 1.87 2.21 2a7oA13 LYS 54 HB3 0.08 -0.03 0.03 -0.04 1.79 1.83 2a7oA13 LYS 54 HG2 0.16 -0.02 0.02 -0.04 1.46 1.58 2a7oA13 LYS 54 HG3 0.28 0.12 0.08 -0.04 1.46 1.89 2a7oA13 LYS 54 HD2 0.09 -0.03 -0.06 -0.04 1.69 1.65 2a7oA13 LYS 54 HD3 0.09 -0.07 -0.16 -0.04 1.68 1.50 2a7oA13 LYS 54 HE2 0.07 0.02 -0.02 -0.04 2.99 3.02 2a7oA13 LYS 54 HE3 0.06 0.00 -0.02 -0.04 2.99 3.00 2a7oA13 HIS 55 H 0.19 0.43 -0.30 -0.55 8.41 8.19 2a7oA13 HIS 55 HA 0.01 0.01 0.36 -0.75 4.63 4.27 2a7oA13 HIS 55 HB2 0.05 0.07 0.13 -0.04 3.26 3.48 2a7oA13 HIS 55 HB3 0.11 0.09 0.22 -0.04 3.20 3.58 2a7oA13 HIS 55 HD2 0.17 0.00 -0.18 -0.04 6.97 6.92 2a7oA13 HIS 55 HE1 0.02 0.01 -0.03 -0.04 7.75 7.71 2a7oA13 LEU 56 H 0.13 0.66 -0.07 -0.55 8.37 8.55 2a7oA13 LEU 56 HA -0.01 -0.00 0.49 -0.75 4.35 4.08 2a7oA13 LEU 56 HB2 -0.27 0.07 0.12 -0.04 1.64 1.52 2a7oA13 LEU 56 HB3 -0.38 0.09 0.06 -0.04 1.64 1.38 2a7oA13 LEU 56 HG -0.34 -0.08 -0.05 -0.04 1.64 1.13 2a7oA13 LEU 56 HD13 0.17 -0.01 -0.01 -0.04 0.93 1.04 2a7oA13 LEU 56 HD23 -0.71 0.01 -0.07 -0.04 0.89 0.09 2a7oA13 ALA 57 H -0.27 0.74 -0.10 -0.55 8.40 8.22 2a7oA13 ALA 57 HA -0.27 -0.02 0.40 -0.75 4.34 3.70 2a7oA13 ALA 57 HB3 -0.35 0.03 0.09 -0.04 1.41 1.15 2a7oA13 ARG 58 H -0.11 0.51 -0.39 -0.55 8.46 7.91 2a7oA13 ARG 58 HA -0.06 -0.01 0.41 -0.75 4.34 3.93 2a7oA13 ARG 58 HB2 -0.13 0.21 0.20 -0.04 1.90 2.14 2a7oA13 ARG 58 HB3 -0.07 -0.08 0.04 -0.04 1.80 1.65 2a7oA13 ARG 58 HG2 -0.04 0.41 0.09 -0.04 1.67 2.09 2a7oA13 ARG 58 HG3 -0.04 -0.07 0.01 -0.04 1.67 1.53 2a7oA13 ARG 58 HD2 -0.03 -0.04 0.03 -0.04 3.22 3.14 2a7oA13 ARG 58 HD3 -0.05 -0.05 -0.07 -0.04 3.22 3.01 2a7oA13 LYS 59 H -0.12 0.46 -0.13 -0.55 8.42 8.07 2a7oA13 LYS 59 HA -0.06 0.01 0.26 -0.75 4.32 3.78 2a7oA13 LYS 59 HB2 -0.07 0.12 0.24 -0.04 1.87 2.11 2a7oA13 LYS 59 HB3 -0.00 -0.05 -0.06 -0.04 1.79 1.63 2a7oA13 LYS 59 HG2 -0.09 -0.04 0.02 -0.04 1.46 1.31 2a7oA13 LYS 59 HG3 -0.16 0.15 0.01 -0.04 1.46 1.41 2a7oA13 LYS 59 HD2 0.17 -0.01 -0.04 -0.04 1.69 1.77 2a7oA13 LYS 59 HD3 0.22 -0.01 -0.02 -0.04 1.68 1.83 2a7oA13 LYS 59 HE2 0.12 -0.01 -0.05 -0.04 2.99 3.02 2a7oA13 LYS 59 HE3 0.09 0.01 -0.03 -0.04 2.99 3.02 2a7oA13 LEU 60 H -0.14 0.76 -0.06 -0.55 8.37 8.38 2a7oA13 LEU 60 HA -0.03 0.03 0.31 -0.75 4.35 3.91 2a7oA13 LEU 60 HB2 -0.17 0.08 0.12 -0.04 1.64 1.63 2a7oA13 LEU 60 HB3 -0.12 -0.04 0.02 -0.04 1.64 1.45 2a7oA13 LEU 60 HG -0.36 0.10 0.09 -0.04 1.64 1.43 2a7oA13 LEU 60 HD13 -0.42 -0.01 -0.15 -0.04 0.93 0.32 2a7oA13 LEU 60 HD23 -1.13 -0.02 -0.04 -0.04 0.89 -0.34 2a7oA13 THR 61 H -0.07 0.61 -0.13 -0.55 8.28 8.15 2a7oA13 THR 61 HA -0.06 -0.03 0.33 -0.75 4.39 3.87 2a7oA13 THR 61 HB -0.06 0.14 0.17 -0.04 4.32 4.53 2a7oA13 THR 61 HG23 -0.21 -0.02 -0.03 -0.04 1.22 0.91 2a7oA13 HIS 62 H 0.05 0.55 -0.33 -0.55 8.41 8.14 2a7oA13 HIS 62 HA -0.01 0.02 0.29 -0.75 4.63 4.18 2a7oA13 HIS 62 HB2 -0.04 0.08 0.10 -0.04 3.26 3.36 2a7oA13 HIS 62 HB3 -0.03 0.08 0.08 -0.04 3.20 3.29 2a7oA13 HIS 62 HD2 -0.01 -0.02 -0.07 -0.04 6.97 6.83 2a7oA13 HIS 62 HE1 -0.00 -0.01 -0.02 -0.04 7.75 7.68 2a7oA13 GLY 63 H 0.08 0.55 -0.16 -0.55 8.43 8.35 2a7oA13 GLY 63 HA2 0.05 0.04 0.53 -0.51 4.01 4.12 2a7oA13 GLY 63 HA3 0.04 0.08 0.34 -0.51 4.01 3.95 2a7oA13 VAL 64 H -0.00 0.68 -0.08 -0.55 8.24 8.29 2a7oA13 VAL 64 HA -0.18 0.03 0.41 -0.75 4.13 3.64 2a7oA13 VAL 64 HB 0.08 0.11 0.12 -0.04 2.12 2.39 2a7oA13 VAL 64 HG13 0.05 -0.02 -0.06 -0.04 0.97 0.89 2a7oA13 VAL 64 HG23 0.03 0.06 0.03 -0.04 0.95 1.03 2a7oA13 MET 65 H 0.05 0.32 -0.40 -0.55 8.47 7.89 2a7oA13 MET 65 HA 0.17 -0.04 0.23 -0.75 4.52 4.13 2a7oA13 MET 65 HB2 0.17 0.09 0.12 -0.04 2.15 2.48 2a7oA13 MET 65 HB3 -0.10 0.24 0.20 -0.04 2.03 2.32 2a7oA13 MET 65 HG2 -0.10 0.02 -0.20 -0.04 2.63 2.31 2a7oA13 MET 65 HG3 0.21 -0.08 0.00 -0.04 2.56 2.65 2a7oA13 MET 65 HE3 -0.11 -0.01 -0.03 -0.04 2.10 1.90 2a7oA13 ASN 66 H -0.02 0.52 -0.19 -0.55 8.53 8.30 2a7oA13 ASN 66 HA -0.04 0.00 0.42 -0.75 4.76 4.39 2a7oA13 ASN 66 HB2 -0.01 0.17 0.23 -0.04 2.88 3.23 2a7oA13 ASN 66 HB3 -0.02 -0.04 -0.02 -0.04 2.79 2.66 2a7oA13 ASN 66 HD21 0.09 -0.03 0.02 -0.04 7.03 7.07 2a7oA13 ASN 66 HD22 0.24 -0.06 -0.05 -0.04 7.74 7.83 2a7oA13 LYS 67 H -0.12 0.57 -0.18 -0.55 8.42 8.14 2a7oA13 LYS 67 HA -0.28 0.02 0.35 -0.75 4.32 3.65 2a7oA13 LYS 67 HB2 -0.22 0.10 0.18 -0.04 1.87 1.89 2a7oA13 LYS 67 HB3 -0.32 -0.06 0.04 -0.04 1.79 1.41 2a7oA13 LYS 67 HG2 -0.24 -0.05 0.02 -0.04 1.46 1.14 2a7oA13 LYS 67 HG3 -0.21 0.29 0.10 -0.04 1.46 1.60 2a7oA13 LYS 67 HD2 -0.48 -0.03 -0.09 -0.04 1.69 1.06 2a7oA13 LYS 67 HD3 -0.46 -0.04 -0.09 -0.04 1.68 1.04 2a7oA13 LYS 67 HE2 -0.37 -0.00 -0.03 -0.04 2.99 2.54 2a7oA13 LYS 67 HE3 -0.26 -0.02 -0.02 -0.04 2.99 2.66 2a7oA13 GLU 68 H -0.13 0.63 -0.10 -0.55 8.60 8.46 2a7oA13 GLU 68 HA -0.10 0.09 0.71 -0.75 4.29 4.24 2a7oA13 GLU 68 HB2 -0.13 -0.05 0.03 -0.04 2.09 1.90 2a7oA13 GLU 68 HB3 -0.12 -0.02 0.05 -0.04 1.99 1.86 2a7oA13 GLU 68 HG2 -0.13 0.37 0.09 -0.04 2.34 2.63 2a7oA13 GLU 68 HG3 -0.27 0.00 -0.04 -0.04 2.34 1.99 2a7oA13 LEU 69 H -0.11 0.73 0.00 -0.55 8.37 8.45 2a7oA13 LEU 69 HA -0.07 0.19 0.56 -0.75 4.35 4.28 2a7oA13 LEU 69 HB2 -0.05 0.06 0.12 -0.04 1.64 1.72 2a7oA13 LEU 69 HB3 -0.04 -0.06 0.03 -0.04 1.64 1.53 2a7oA13 LEU 69 HG -0.11 0.10 0.08 -0.04 1.64 1.67 2a7oA13 LEU 69 HD13 -0.05 -0.03 -0.06 -0.04 0.93 0.74 2a7oA13 LEU 69 HD23 -0.08 -0.02 0.00 -0.04 0.89 0.75 2a7oA13 LYS 70 H -0.08 0.43 -0.50 -0.55 8.42 7.71 2a7oA13 LYS 70 HA 0.03 0.10 0.76 -0.75 4.32 4.46 2a7oA13 LYS 70 HB2 0.05 -0.08 0.06 -0.04 1.87 1.85 2a7oA13 LYS 70 HB3 -0.04 0.04 0.05 -0.04 1.79 1.80 2a7oA13 LYS 70 HG2 -0.27 0.17 0.22 -0.04 1.46 1.54 2a7oA13 LYS 70 HG3 -0.24 -0.03 -0.11 -0.04 1.46 1.03 2a7oA13 LYS 70 HD2 -0.02 -0.05 -0.03 -0.04 1.69 1.54 2a7oA13 LYS 70 HD3 -0.11 -0.02 -0.07 -0.04 1.68 1.44 2a7oA13 LYS 70 HE2 -0.48 -0.02 0.06 -0.04 2.99 2.51 2a7oA13 LYS 70 HE3 -0.62 -0.02 -0.01 -0.04 2.99 2.30 2a7oA13 TYR 71 H 0.03 0.41 -0.09 -0.55 8.29 8.09 2a7oA13 TYR 71 HA -0.03 0.10 0.70 -0.75 4.56 4.58 2a7oA13 TYR 71 HB2 -0.05 0.07 0.14 -0.04 3.06 3.18 2a7oA13 TYR 71 HB3 -0.03 -0.08 0.09 -0.04 2.98 2.91 2a7oA13 TYR 71 HD2 -0.03 -0.01 -0.36 -0.04 7.15 6.71 2a7oA13 TYR 71 HE2 -0.02 -0.02 -0.05 -0.04 6.85 6.72 2a7oA13 CYS 72 H 0.04 0.64 -0.20 -0.55 8.50 8.43 2a7oA13 CYS 72 HA 0.00 0.06 0.83 -0.75 4.58 4.72 2a7oA13 CYS 72 HB2 -0.06 0.21 0.07 -0.04 2.97 3.15 2a7oA13 CYS 72 HB3 -0.05 -0.05 -0.03 -0.04 2.97 2.80 2a7oA13 LYS 73 H -0.00 0.21 -0.10 -0.55 8.42 7.97 2a7oA13 LYS 73 HA -0.01 0.32 0.47 -0.75 4.32 4.36 2a7oA13 LYS 73 HB2 -0.01 -0.07 0.01 -0.04 1.87 1.76 2a7oA13 LYS 73 HB3 -0.00 -0.03 0.12 -0.04 1.79 1.83 2a7oA13 LYS 73 HG2 0.01 0.03 -0.13 -0.04 1.46 1.33 2a7oA13 LYS 73 HG3 0.00 -0.05 0.00 -0.04 1.46 1.37 2a7oA13 LYS 73 HD2 0.02 0.26 -0.05 -0.04 1.69 1.88 2a7oA13 LYS 73 HD3 0.03 0.09 0.02 -0.04 1.68 1.78 2a7oA13 LYS 73 HE2 0.01 -0.07 0.03 -0.04 2.99 2.92 2a7oA13 LYS 73 HE3 0.00 -0.06 0.07 -0.04 2.99 2.97 2a7oA13 ASN 74 H -0.02 0.05 -0.58 -0.55 8.53 7.43 2a7oA13 ASN 74 HA -0.02 0.26 0.96 -0.75 4.76 5.20 2a7oA13 ASN 74 HB2 -0.03 0.01 0.12 -0.04 2.88 2.94 2a7oA13 ASN 74 HB3 -0.02 -0.06 0.04 -0.04 2.79 2.71 2a7oA13 ASN 74 HD21 -0.01 -0.04 -0.02 -0.04 7.03 6.92 2a7oA13 ASN 74 HD22 -0.01 0.03 -0.08 -0.04 7.74 7.64 2a7oA13 PRO 75 HA -0.09 0.14 0.39 -0.51 4.44 4.37 2a7oA13 PRO 75 HB2 -0.05 -0.01 0.13 -0.04 2.28 2.31 2a7oA13 PRO 75 HB3 -0.07 0.11 0.12 -0.04 2.02 2.14 2a7oA13 PRO 75 HG2 -0.03 0.03 -0.02 -0.04 2.03 1.98 2a7oA13 PRO 75 HG3 -0.03 0.11 0.03 -0.04 2.03 2.11 2a7oA13 PRO 75 HD2 -0.02 0.02 0.16 -0.04 3.68 3.79 2a7oA13 PRO 75 HD3 -0.03 0.38 -0.03 -0.04 3.65 3.92 2a7oA13 GLU 76 H -0.04 0.10 -0.76 -0.55 8.60 7.36 2a7oA13 GLU 76 HA -0.03 0.13 0.55 -0.75 4.29 4.18 2a7oA13 GLU 76 HB2 -0.02 -0.08 0.04 -0.04 2.09 1.98 2a7oA13 GLU 76 HB3 -0.03 0.08 -0.07 -0.04 1.99 1.93 2a7oA13 GLU 76 HG2 -0.02 -0.00 0.01 -0.04 2.34 2.29 2a7oA13 GLU 76 HG3 -0.02 0.05 0.08 -0.04 2.34 2.42 2a7oA13 ASP 77 H -0.06 0.13 -0.47 -0.55 8.40 7.45 2a7oA13 ASP 77 HA -0.06 0.14 0.66 -0.75 4.63 4.62 2a7oA13 ASP 77 HB2 -0.04 -0.04 -0.05 -0.04 2.71 2.54 2a7oA13 ASP 77 HB3 -0.06 0.15 0.05 -0.04 2.70 2.80 2a7oA13 LEU 78 H -0.11 0.24 -0.41 -0.55 8.37 7.54 2a7oA13 LEU 78 HA -0.34 0.08 0.55 -0.75 4.35 3.88 2a7oA13 LEU 78 HB2 -0.20 -0.01 0.08 -0.04 1.64 1.47 2a7oA13 LEU 78 HB3 -0.16 0.22 0.29 -0.04 1.64 1.95 2a7oA13 LEU 78 HG -0.63 -0.02 -0.20 -0.04 1.64 0.74 2a7oA13 LEU 78 HD13 -0.57 0.01 -0.04 -0.04 0.93 0.29 2a7oA13 LEU 78 HD23 -0.06 -0.01 -0.02 -0.04 0.89 0.75 2a7oA13 GLU 79 H -0.29 0.38 0.26 -0.55 8.60 8.40 2a7oA13 GLU 79 HA 0.00 0.12 0.67 -0.75 4.29 4.33 2a7oA13 GLU 79 HB2 -0.05 0.11 -0.40 -0.04 2.09 1.71 2a7oA13 GLU 79 HB3 -0.07 -0.01 -0.07 -0.04 1.99 1.80 2a7oA13 GLU 79 HG2 -0.02 0.00 -0.15 -0.04 2.34 2.13 2a7oA13 GLU 79 HG3 -0.00 -0.07 -0.54 -0.04 2.34 1.69 2a7oA13 CYS 80 H 0.17 0.21 0.02 -0.55 8.50 8.35 2a7oA13 CYS 80 HA 0.19 0.12 0.74 -0.75 4.58 4.87 2a7oA13 CYS 80 HB2 0.17 0.09 0.09 -0.04 2.97 3.28 2a7oA13 CYS 80 HB3 0.07 -0.00 0.17 -0.04 2.97 3.16 2a7oA13 ASN 81 H -0.02 0.49 -0.07 -0.55 8.53 8.37 2a7oA13 ASN 81 HA -0.03 0.33 0.77 -0.75 4.76 5.07 2a7oA13 ASN 81 HB2 -0.02 -0.08 0.17 -0.04 2.88 2.90 2a7oA13 ASN 81 HB3 -0.03 0.10 -0.06 -0.04 2.79 2.76 2a7oA13 ASN 81 HD21 -0.06 0.14 0.05 -0.04 7.03 7.11 2a7oA13 ASN 81 HD22 -0.05 0.05 0.06 -0.04 7.74 7.75 2a7oA13 GLU 82 H -0.02 0.21 0.15 -0.55 8.60 8.38 2a7oA13 GLU 82 HA -0.02 0.14 0.30 -0.75 4.29 3.95 2a7oA13 GLU 82 HB2 -0.02 -0.14 0.23 -0.04 2.09 2.13 2a7oA13 GLU 82 HB3 -0.02 0.09 0.01 -0.04 1.99 2.03 2a7oA13 GLU 82 HG2 -0.01 0.06 0.07 -0.04 2.34 2.42 2a7oA13 GLU 82 HG3 -0.01 -0.03 0.13 -0.04 2.34 2.39 2a7oA13 ASN 83 H -0.01 0.11 -0.03 -0.55 8.53 8.06 2a7oA13 ASN 83 HA 0.08 0.10 0.40 -0.75 4.76 4.58 2a7oA13 ASN 83 HB2 0.01 0.04 0.11 -0.04 2.88 2.99 2a7oA13 ASN 83 HB3 -0.01 -0.07 0.08 -0.04 2.79 2.75 2a7oA13 ASN 83 HD21 0.05 -0.02 0.03 -0.04 7.03 7.05 2a7oA13 ASN 83 HD22 0.04 0.06 -0.02 -0.04 7.74 7.78 2a7oA13 VAL 84 H -0.03 -0.00 -0.40 -0.55 8.24 7.26 2a7oA13 VAL 84 HA -0.01 0.11 0.26 -0.75 4.13 3.73 2a7oA13 VAL 84 HB -0.03 -0.10 0.24 -0.04 2.12 2.19 2a7oA13 VAL 84 HG13 0.12 0.02 -0.08 -0.04 0.97 0.98 2a7oA13 VAL 84 HG23 -0.09 0.07 0.12 -0.04 0.95 1.01 2a7oA13 LYS 85 H -0.13 0.74 -0.08 -0.55 8.42 8.40 2a7oA13 LYS 85 HA -0.75 0.00 0.34 -0.75 4.32 3.16 2a7oA13 LYS 85 HB2 -0.10 0.07 0.17 -0.04 1.87 1.97 2a7oA13 LYS 85 HB3 -0.28 -0.02 0.00 -0.04 1.79 1.46 2a7oA13 LYS 85 HG2 -1.13 -0.04 -0.03 -0.04 1.46 0.23 2a7oA13 LYS 85 HG3 -0.32 0.25 -0.15 -0.04 1.46 1.20 2a7oA13 LYS 85 HD2 -0.07 -0.09 -0.16 -0.04 1.69 1.34 2a7oA13 LYS 85 HD3 -0.04 -0.00 -0.05 -0.04 1.68 1.55 2a7oA13 LYS 85 HE2 -0.12 -0.00 -0.05 -0.04 2.99 2.77 2a7oA13 LYS 85 HE3 -0.10 0.07 -0.24 -0.04 2.99 2.68 2a7oA13 HIS 86 H 0.10 0.72 -0.11 -0.55 8.41 8.57 2a7oA13 HIS 86 HA 0.10 -0.00 0.26 -0.75 4.63 4.24 2a7oA13 HIS 86 HB2 0.03 0.01 0.10 -0.04 3.26 3.36 2a7oA13 HIS 86 HB3 0.02 0.11 0.20 -0.04 3.20 3.48 2a7oA13 HIS 86 HD2 0.06 -0.02 0.02 -0.04 6.97 6.99 2a7oA13 HIS 86 HE1 0.03 0.00 -0.03 -0.04 7.75 7.71 2a7oA13 LYS 87 H 0.07 0.57 -0.15 -0.55 8.42 8.35 2a7oA13 LYS 87 HA -0.10 -0.00 0.39 -0.75 4.32 3.86 2a7oA13 LYS 87 HB2 0.00 0.01 0.14 -0.04 1.87 1.98 2a7oA13 LYS 87 HB3 0.00 0.16 0.22 -0.04 1.79 2.14 2a7oA13 LYS 87 HG2 -0.05 -0.01 -0.13 -0.04 1.46 1.23 2a7oA13 LYS 87 HG3 -0.04 -0.03 0.05 -0.04 1.46 1.40 2a7oA13 LYS 87 HD2 -0.09 -0.01 -0.04 -0.04 1.69 1.52 2a7oA13 LYS 87 HD3 -0.02 -0.02 -0.03 -0.04 1.68 1.58 2a7oA13 LYS 87 HE2 -0.02 0.03 0.03 -0.04 2.99 2.99 2a7oA13 LYS 87 HE3 -0.06 -0.01 -0.00 -0.04 2.99 2.87 2a7oA13 THR 88 H 0.08 0.46 -0.36 -0.55 8.28 7.90 2a7oA13 THR 88 HA 0.19 0.01 0.31 -0.75 4.39 4.14 2a7oA13 THR 88 HB 0.18 0.15 0.28 -0.04 4.32 4.89 2a7oA13 THR 88 HG23 0.32 -0.01 -0.14 -0.04 1.22 1.35 2a7oA13 LYS 89 H 0.36 0.76 0.16 -0.55 8.42 9.14 2a7oA13 LYS 89 HA 0.11 0.02 0.31 -0.75 4.32 4.00 2a7oA13 LYS 89 HB2 0.08 0.01 0.05 -0.04 1.87 1.96 2a7oA13 LYS 89 HB3 0.01 -0.01 0.10 -0.04 1.79 1.84 2a7oA13 LYS 89 HG2 0.35 -0.07 -0.04 -0.04 1.46 1.67 2a7oA13 LYS 89 HG3 0.47 0.48 0.11 -0.04 1.46 2.48 2a7oA13 LYS 89 HD2 0.23 -0.06 0.10 -0.04 1.69 1.92 2a7oA13 LYS 89 HD3 0.14 -0.01 0.03 -0.04 1.68 1.79 2a7oA13 LYS 89 HE2 0.15 -0.01 -0.04 -0.04 2.99 3.04 2a7oA13 LYS 89 HE3 0.11 -0.00 -0.08 -0.04 2.99 2.98 2a7oA13 GLU 90 H 0.08 0.53 -0.28 -0.55 8.60 8.38 2a7oA13 GLU 90 HA 0.05 0.02 0.52 -0.75 4.29 4.12 2a7oA13 GLU 90 HB2 -0.05 0.11 0.10 -0.04 2.09 2.21 2a7oA13 GLU 90 HB3 -0.01 -0.06 0.05 -0.04 1.99 1.92 2a7oA13 GLU 90 HG2 -0.00 -0.07 0.03 -0.04 2.34 2.26 2a7oA13 GLU 90 HG3 -0.16 0.35 0.10 -0.04 2.34 2.59 2a7oA13 TYR 91 H 0.17 0.42 -0.22 -0.55 8.29 8.11 2a7oA13 TYR 91 HA 0.02 0.00 0.32 -0.75 4.56 4.14 2a7oA13 TYR 91 HB2 -0.00 -0.01 0.14 -0.04 3.06 3.15 2a7oA13 TYR 91 HB3 0.00 0.15 0.34 -0.04 2.98 3.42 2a7oA13 TYR 91 HD2 0.00 0.01 0.00 -0.04 7.15 7.12 2a7oA13 TYR 91 HE2 0.00 -0.01 -0.01 -0.04 6.85 6.79 2a7oA13 ILE 92 H 0.05 0.82 0.06 -0.55 8.25 8.63 2a7oA13 ILE 92 HA -0.44 -0.04 0.36 -0.75 4.18 3.31 2a7oA13 ILE 92 HB -0.05 0.12 0.15 -0.04 1.89 2.07 2a7oA13 ILE 92 HG12 -0.04 0.00 0.06 -0.04 1.49 1.47 2a7oA13 ILE 92 HG13 0.02 -0.07 -0.20 -0.04 1.21 0.91 2a7oA13 ILE 92 HG23 -0.30 -0.00 -0.21 -0.04 0.93 0.37 2a7oA13 ILE 92 HD13 -0.21 -0.02 -0.04 -0.04 0.88 0.57 2a7oA13 LYS 93 H 0.01 0.60 -0.17 -0.55 8.42 8.30 2a7oA13 LYS 93 HA 0.16 0.05 0.44 -0.75 4.32 4.21 2a7oA13 LYS 93 HB2 0.06 0.10 0.21 -0.04 1.87 2.20 2a7oA13 LYS 93 HB3 0.09 -0.04 0.08 -0.04 1.79 1.88 2a7oA13 LYS 93 HG2 0.20 -0.02 0.06 -0.04 1.46 1.66 2a7oA13 LYS 93 HG3 0.10 0.27 0.15 -0.04 1.46 1.93 2a7oA13 LYS 93 HD2 0.06 -0.02 0.01 -0.04 1.69 1.71 2a7oA13 LYS 93 HD3 0.07 -0.03 0.02 -0.04 1.68 1.70 2a7oA13 LYS 93 HE2 0.07 -0.01 -0.02 -0.04 2.99 2.99 2a7oA13 LYS 93 HE3 0.05 -0.05 -0.01 -0.04 2.99 2.94 2a7oA13 LYS 94 H 0.01 0.52 -0.23 -0.55 8.42 8.17 2a7oA13 LYS 94 HA 0.01 -0.02 0.04 -0.75 4.32 3.60 2a7oA13 LYS 94 HB2 0.03 -0.00 0.11 -0.04 1.87 1.97 2a7oA13 LYS 94 HB3 0.04 0.11 0.16 -0.04 1.79 2.07 2a7oA13 LYS 94 HG2 0.00 0.00 -0.15 -0.04 1.46 1.28 2a7oA13 LYS 94 HG3 0.01 -0.04 0.03 -0.04 1.46 1.41 2a7oA13 LYS 94 HD2 0.03 -0.04 -0.03 -0.04 1.69 1.62 2a7oA13 LYS 94 HD3 0.04 -0.02 -0.02 -0.04 1.68 1.64 2a7oA13 LYS 94 HE2 0.13 0.07 -0.02 -0.04 2.99 3.14 2a7oA13 LYS 94 HE3 0.12 -0.01 -0.05 -0.04 2.99 3.01 2a7oA13 TYR 95 H -0.07 0.66 -0.18 -0.55 8.29 8.15 2a7oA13 TYR 95 HA -0.23 -0.00 0.50 -0.75 4.56 4.07 2a7oA13 TYR 95 HB2 -0.82 0.04 0.07 -0.04 3.06 2.30 2a7oA13 TYR 95 HB3 -0.47 0.15 0.24 -0.04 2.98 2.86 2a7oA13 TYR 95 HD2 -0.27 0.06 -0.17 -0.04 7.15 6.72 2a7oA13 TYR 95 HE2 0.17 -0.02 -0.07 -0.04 6.85 6.88 2a7oA13 MET 96 H 0.04 0.83 0.05 -0.55 8.47 8.85 2a7oA13 MET 96 HA 0.23 -0.06 0.25 -0.75 4.52 4.20 2a7oA13 MET 96 HB2 0.11 0.13 0.09 -0.04 2.15 2.44 2a7oA13 MET 96 HB3 0.22 -0.05 0.08 -0.04 2.03 2.24 2a7oA13 MET 96 HG2 0.13 -0.15 0.00 -0.04 2.63 2.57 2a7oA13 MET 96 HG3 -0.31 0.25 0.06 -0.04 2.56 2.52 2a7oA13 MET 96 HE3 -0.05 -0.03 0.00 -0.04 2.10 1.97 2a7oA13 GLN 97 H 0.01 0.46 -0.60 -0.55 8.47 7.79 2a7oA13 GLN 97 HA 0.06 0.02 0.41 -0.75 4.36 4.09 2a7oA13 GLN 97 HB2 -0.03 0.18 0.02 -0.04 2.15 2.28 2a7oA13 GLN 97 HB3 0.01 -0.08 0.07 -0.04 2.02 1.98 2a7oA13 GLN 97 HG2 0.03 0.26 -0.19 -0.04 2.40 2.46 2a7oA13 GLN 97 HG3 0.02 -0.10 -0.08 -0.04 2.39 2.19 2a7oA13 GLN 97 HE21 0.13 0.50 0.01 -0.04 6.97 7.57 2a7oA13 GLN 97 HE22 0.20 -0.03 -0.13 -0.04 7.69 7.68 2a7oA13 LYS 98 H -0.24 0.59 -0.38 -0.55 8.42 7.83 2a7oA13 LYS 98 HA -0.15 0.04 0.38 -0.75 4.32 3.83 2a7oA13 LYS 98 HB2 -0.32 -0.05 0.10 -0.04 1.87 1.57 2a7oA13 LYS 98 HB3 -0.37 0.05 0.16 -0.04 1.79 1.59 2a7oA13 LYS 98 HG2 -1.11 0.25 0.08 -0.04 1.46 0.64 2a7oA13 LYS 98 HG3 -1.22 -0.00 -0.36 -0.04 1.46 -0.17 2a7oA13 LYS 98 HD2 -0.56 -0.05 0.01 -0.04 1.69 1.06 2a7oA13 LYS 98 HD3 -0.94 -0.23 -0.01 -0.04 1.68 0.46 2a7oA13 LYS 98 HE2 -0.23 -0.09 -0.14 -0.04 2.99 2.48 2a7oA13 LYS 98 HE3 -0.38 0.07 -0.12 -0.04 2.99 2.52 2a7oA13 PHE 99 H -0.09 0.35 -0.45 -0.55 8.34 7.60 2a7oA13 PHE 99 HA 0.02 0.14 0.74 -0.75 4.62 4.77 2a7oA13 PHE 99 HB2 0.10 0.13 -0.06 -0.04 3.15 3.28 2a7oA13 PHE 99 HB3 0.11 0.22 0.13 -0.04 3.06 3.47 2a7oA13 PHE 99 HD2 0.07 0.13 -0.03 -0.04 7.28 7.42 2a7oA13 PHE 99 HE2 0.16 0.00 -0.23 -0.04 7.38 7.27 2a7oA13 PHE 99 HZ 0.38 -0.06 -0.11 -0.04 7.32 7.49 2a7oA13 GLY 100 H 0.14 0.26 -0.15 -0.55 8.43 8.13 2a7oA13 GLY 100 HA2 0.07 0.10 0.33 -0.51 4.01 3.99 2a7oA13 GLY 100 HA3 0.08 0.09 0.85 -0.51 4.01 4.51 2a7oA13 ALA 101 H 0.07 0.19 0.21 -0.55 8.40 8.33 2a7oA13 ALA 101 HA 0.06 0.27 0.60 -0.75 4.34 4.52 2a7oA13 ALA 101 HB3 0.04 0.01 0.12 -0.04 1.41 1.53 2a7oA13 VAL 102 H 0.08 0.19 -0.00 -0.55 8.24 7.96 2a7oA13 VAL 102 HA 0.07 0.20 0.95 -0.75 4.13 4.60 2a7oA13 VAL 102 HB 0.00 -0.02 -0.18 -0.04 2.12 1.88 2a7oA13 VAL 102 HG13 -0.00 0.01 0.00 -0.04 0.97 0.94 2a7oA13 VAL 102 HG23 0.02 0.01 -0.11 -0.04 0.95 0.83 2a7oA13 TYR 103 H 0.06 0.88 0.06 -0.55 8.29 8.73 2a7oA13 TYR 103 HA -0.64 0.09 0.52 -0.75 4.56 3.77 2a7oA13 TYR 103 HB2 -0.28 0.12 -0.29 -0.04 3.06 2.56 2a7oA13 TYR 103 HB3 -0.18 0.02 -0.08 -0.04 2.98 2.70 2a7oA13 TYR 103 HD2 -1.36 -0.03 -0.13 -0.04 7.15 5.59 2a7oA13 TYR 103 HE2 -0.09 -0.01 -0.14 -0.04 6.85 6.56 2a7oA13 LYS 104 H -0.24 0.36 0.11 -0.55 8.42 8.09 2a7oA13 LYS 104 HA -0.33 0.16 0.89 -0.75 4.32 4.29 2a7oA13 LYS 104 HB2 0.12 0.11 0.21 -0.04 1.87 2.26 2a7oA13 LYS 104 HB3 -0.03 -0.06 0.06 -0.04 1.79 1.73 2a7oA13 LYS 104 HG2 -0.06 -0.02 -0.16 -0.04 1.46 1.17 2a7oA13 LYS 104 HG3 -0.01 0.12 -0.42 -0.04 1.46 1.11 2a7oA13 LYS 104 HD2 0.07 0.14 0.07 -0.04 1.69 1.93 2a7oA13 LYS 104 HD3 0.01 -0.05 0.00 -0.04 1.68 1.60 2a7oA13 LYS 104 HE2 0.00 -0.05 -0.03 -0.04 2.99 2.87 2a7oA13 LYS 104 HE3 0.04 -0.02 0.01 -0.04 2.99 2.98 2a7oA13 PRO 105 HA 0.38 0.10 0.37 -0.51 4.44 4.79 2a7oA13 PRO 105 HB2 0.01 0.06 -0.06 -0.04 2.28 2.25 2a7oA13 PRO 105 HB3 0.19 0.04 0.04 -0.04 2.02 2.25 2a7oA13 PRO 105 HG2 -0.29 -0.00 0.04 -0.04 2.03 1.74 2a7oA13 PRO 105 HG3 -0.55 0.03 0.03 -0.04 2.03 1.50 2a7oA13 PRO 105 HD2 -0.52 0.14 0.19 -0.04 3.68 3.45 2a7oA13 PRO 105 HD3 -1.73 0.18 -0.22 -0.04 3.65 1.85 2a7oA13 LYS 106 H -0.09 0.12 -0.18 -0.55 8.42 7.72 2a7oA13 LYS 106 HA 0.01 0.09 0.52 -0.75 4.32 4.19 2a7oA13 LYS 106 HB2 -0.01 0.05 0.06 -0.04 1.87 1.92 2a7oA13 LYS 106 HB3 -0.05 -0.03 0.08 -0.04 1.79 1.75 2a7oA13 LYS 106 HG2 -0.08 -0.14 -0.04 -0.04 1.46 1.17 2a7oA13 LYS 106 HG3 -0.01 0.12 -0.21 -0.04 1.46 1.32 2a7oA13 LYS 106 HD2 -0.06 -0.03 0.00 -0.04 1.69 1.57 2a7oA13 LYS 106 HD3 -0.05 0.01 -0.02 -0.04 1.68 1.59 2a7oA13 LYS 106 HE2 -0.02 0.00 -0.02 -0.04 2.99 2.91 2a7oA13 LYS 106 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 2a7oA13 GLU 107 H 0.10 0.28 -0.67 -0.55 8.60 7.77 2a7oA13 GLU 107 HA 0.05 0.18 0.78 -0.75 4.29 4.54 2a7oA13 GLU 107 HB2 0.13 0.07 0.12 -0.04 2.09 2.37 2a7oA13 GLU 107 HB3 0.06 0.03 0.20 -0.04 1.99 2.24 2a7oA13 GLU 107 HG2 0.03 0.03 -0.03 -0.04 2.34 2.33 2a7oA13 GLU 107 HG3 0.03 -0.15 -0.45 -0.04 2.34 1.73 2a7oA13 ASP 108 H 0.15 0.31 -0.31 -0.55 8.40 8.00 2a7oA13 ASP 108 HA -0.01 0.12 0.39 -0.75 4.63 4.37 2a7oA13 ASP 108 HB2 0.59 -0.07 0.09 -0.04 2.71 3.27 2a7oA13 ASP 108 HB3 0.25 0.40 0.24 -0.04 2.70 3.56 2a7oA13 THR 109 H -0.16 0.06 0.03 -0.55 8.28 7.67 2a7oA13 THR 109 HA -0.09 0.17 0.19 -0.75 4.39 3.92 2a7oA13 THR 109 HB -0.26 0.06 0.07 -0.04 4.32 4.15 2a7oA13 THR 109 HG23 -0.05 -0.01 0.04 -0.04 1.22 1.15