============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 19 1.000 -9.204 -5.399 -5.944 -99.200 -91.000 TYR 24 0.840 4.130 -0.649 -5.546 -99.200 -91.000 TYR 32 0.840 11.331 10.548 -11.977 -99.200 -91.000 TYR 52 0.840 -8.762 -6.494 5.715 -99.200 -91.000 PHE 75 1.000 13.972 5.123 -0.258 -99.200 -91.000 HIS 76 0.900 15.330 11.810 -2.371 -99.200 -91.000 TYR 84 0.840 12.993 7.601 3.195 -99.200 -91.000 PHE 89 1.000 -0.137 0.655 0.766 -99.200 -91.000 TYR 92 0.840 -15.682 -1.541 2.245 -99.200 -91.000 TRP 96 1.040 -22.418 -9.090 5.327 -99.200 -91.000 TRP6 96 1.020 -21.745 -7.373 3.781 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a67A7 GLY 9 HA2 -0.01 -0.05 0.19 -0.51 4.01 3.63 1a67A7 GLY 9 HA3 -0.02 -0.05 0.16 -0.51 4.01 3.59 1a67A7 ALA 10 H -0.01 0.13 0.10 -0.55 8.40 8.07 1a67A7 ALA 10 HA -0.02 -0.06 0.39 -0.75 4.34 3.90 1a67A7 ALA 10 HB3 -0.01 0.01 -0.09 -0.04 1.41 1.28 1a67A7 PRO 11 HA -0.03 0.07 0.60 -0.51 4.44 4.58 1a67A7 PRO 11 HB2 -0.02 0.02 -0.01 -0.04 2.28 2.23 1a67A7 PRO 11 HB3 -0.03 -0.02 0.08 -0.04 2.02 2.01 1a67A7 PRO 11 HG2 -0.02 0.03 0.06 -0.04 2.03 2.06 1a67A7 PRO 11 HG3 -0.02 0.00 0.07 -0.04 2.03 2.05 1a67A7 PRO 11 HD2 -0.02 0.13 0.25 -0.04 3.68 4.00 1a67A7 PRO 11 HD3 -0.02 0.06 0.23 -0.04 3.65 3.88 1a67A7 VAL 12 H -0.02 0.47 0.37 -0.55 8.24 8.50 1a67A7 VAL 12 HA -0.02 0.07 0.63 -0.75 4.13 4.06 1a67A7 VAL 12 HB -0.01 -0.03 0.13 -0.04 2.12 2.17 1a67A7 VAL 12 HG13 -0.02 -0.00 -0.29 -0.04 0.97 0.62 1a67A7 VAL 12 HG23 -0.02 0.00 -0.07 -0.04 0.95 0.82 1a67A7 PRO 13 HA -0.02 0.08 0.64 -0.51 4.44 4.63 1a67A7 PRO 13 HB2 -0.02 0.04 0.04 -0.04 2.28 2.30 1a67A7 PRO 13 HB3 -0.02 0.03 0.16 -0.04 2.02 2.15 1a67A7 PRO 13 HG2 -0.02 0.01 0.03 -0.04 2.03 2.01 1a67A7 PRO 13 HG3 -0.02 0.05 0.08 -0.04 2.03 2.11 1a67A7 PRO 13 HD2 -0.01 0.13 0.23 -0.04 3.68 3.99 1a67A7 PRO 13 HD3 -0.02 0.16 0.22 -0.04 3.65 3.97 1a67A7 VAL 14 H -0.03 0.28 0.23 -0.55 8.24 8.17 1a67A7 VAL 14 HA -0.00 0.18 0.86 -0.75 4.13 4.42 1a67A7 VAL 14 HB -0.10 -0.02 -0.07 -0.04 2.12 1.88 1a67A7 VAL 14 HG13 -0.19 0.01 -0.11 -0.04 0.97 0.64 1a67A7 VAL 14 HG23 0.03 0.02 -0.43 -0.04 0.95 0.53 1a67A7 ASP 15 H -0.03 0.19 0.12 -0.55 8.40 8.13 1a67A7 ASP 15 HA -0.04 0.18 0.80 -0.75 4.63 4.82 1a67A7 ASP 15 HB2 -0.03 -0.10 0.03 -0.04 2.71 2.57 1a67A7 ASP 15 HB3 -0.02 0.11 0.03 -0.04 2.70 2.78 1a67A7 GLU 16 H -0.05 0.25 0.12 -0.55 8.60 8.37 1a67A7 GLU 16 HA -0.08 0.14 0.61 -0.75 4.29 4.20 1a67A7 GLU 16 HB2 -0.07 0.02 0.04 -0.04 2.09 2.04 1a67A7 GLU 16 HB3 -0.05 0.03 0.08 -0.04 1.99 2.01 1a67A7 GLU 16 HG2 -0.05 0.01 0.14 -0.04 2.34 2.40 1a67A7 GLU 16 HG3 -0.06 -0.00 0.02 -0.04 2.34 2.25 1a67A7 ASN 17 H -0.03 0.06 -0.70 -0.55 8.53 7.30 1a67A7 ASN 17 HA -0.02 0.21 0.65 -0.75 4.76 4.84 1a67A7 ASN 17 HB2 -0.01 0.01 -0.06 -0.04 2.88 2.78 1a67A7 ASN 17 HB3 -0.01 0.05 0.08 -0.04 2.79 2.87 1a67A7 ASN 17 HD21 -0.02 0.09 -0.12 -0.04 7.03 6.94 1a67A7 ASN 17 HD22 -0.02 0.02 -0.06 -0.04 7.74 7.63 1a67A7 ASP 18 H -0.03 0.16 -0.25 -0.55 8.40 7.73 1a67A7 ASP 18 HA -0.00 0.16 0.75 -0.75 4.63 4.78 1a67A7 ASP 18 HB2 -0.01 0.07 0.07 -0.04 2.71 2.80 1a67A7 ASP 18 HB3 -0.01 -0.03 0.10 -0.04 2.70 2.72 1a67A7 GLU 19 H 0.00 0.25 0.17 -0.55 8.60 8.47 1a67A7 GLU 19 HA -0.00 0.16 0.48 -0.75 4.29 4.17 1a67A7 GLU 19 HB2 0.00 0.08 0.07 -0.04 2.09 2.21 1a67A7 GLU 19 HB3 0.01 0.02 0.13 -0.04 1.99 2.10 1a67A7 GLU 19 HG2 0.01 0.05 -0.02 -0.04 2.34 2.35 1a67A7 GLU 19 HG3 0.02 -0.02 -0.35 -0.04 2.34 1.95 1a67A7 GLY 20 H 0.02 0.08 -0.26 -0.55 8.43 7.72 1a67A7 GLY 20 HA2 0.04 0.14 0.41 -0.51 4.01 4.08 1a67A7 GLY 20 HA3 0.04 0.07 0.27 -0.51 4.01 3.87 1a67A7 LEU 21 H 0.01 0.26 -0.56 -0.55 8.37 7.53 1a67A7 LEU 21 HA 0.06 0.05 0.45 -0.75 4.35 4.16 1a67A7 LEU 21 HB2 -0.09 0.00 0.03 -0.04 1.64 1.54 1a67A7 LEU 21 HB3 -0.06 0.16 -0.02 -0.04 1.64 1.68 1a67A7 LEU 21 HG -0.33 0.03 -0.06 -0.04 1.64 1.24 1a67A7 LEU 21 HD13 -0.06 0.00 -0.25 -0.04 0.93 0.58 1a67A7 LEU 21 HD23 -0.07 -0.04 0.02 -0.04 0.89 0.76 1a67A7 GLN 22 H 0.01 0.38 -0.42 -0.55 8.47 7.90 1a67A7 GLN 22 HA 0.02 0.04 0.33 -0.75 4.36 3.99 1a67A7 GLN 22 HB2 0.01 0.02 0.13 -0.04 2.15 2.27 1a67A7 GLN 22 HB3 0.02 0.06 0.00 -0.04 2.02 2.06 1a67A7 GLN 22 HG2 0.01 -0.04 0.12 -0.04 2.40 2.45 1a67A7 GLN 22 HG3 0.01 0.02 0.04 -0.04 2.39 2.41 1a67A7 GLN 22 HE21 0.02 -0.05 0.09 -0.04 6.97 6.99 1a67A7 GLN 22 HE22 0.02 0.02 0.01 -0.04 7.69 7.70 1a67A7 ARG 23 H 0.06 0.22 -0.81 -0.55 8.46 7.38 1a67A7 ARG 23 HA 0.05 0.16 0.65 -0.75 4.34 4.44 1a67A7 ARG 23 HB2 0.05 0.02 0.05 -0.04 1.90 1.98 1a67A7 ARG 23 HB3 0.09 0.05 0.15 -0.04 1.80 2.04 1a67A7 ARG 23 HG2 0.08 0.01 -0.06 -0.04 1.67 1.65 1a67A7 ARG 23 HG3 0.07 -0.03 -0.17 -0.04 1.67 1.50 1a67A7 ARG 23 HD2 0.03 0.01 0.00 -0.04 3.22 3.22 1a67A7 ARG 23 HD3 0.04 0.01 -0.01 -0.04 3.22 3.22 1a67A7 ALA 24 H 0.13 0.21 0.05 -0.55 8.40 8.23 1a67A7 ALA 24 HA 0.28 0.08 0.35 -0.75 4.34 4.29 1a67A7 ALA 24 HB3 0.22 0.02 0.06 -0.04 1.41 1.66 1a67A7 LEU 25 H 0.09 0.23 -0.88 -0.55 8.37 7.27 1a67A7 LEU 25 HA 0.10 0.02 0.46 -0.75 4.35 4.18 1a67A7 LEU 25 HB2 0.03 -0.01 -0.01 -0.04 1.64 1.61 1a67A7 LEU 25 HB3 0.04 0.11 0.01 -0.04 1.64 1.76 1a67A7 LEU 25 HG 0.02 0.00 -0.06 -0.04 1.64 1.56 1a67A7 LEU 25 HD13 0.04 0.01 -0.27 -0.04 0.93 0.67 1a67A7 LEU 25 HD23 0.05 -0.03 -0.04 -0.04 0.89 0.83 1a67A7 GLN 26 H 0.08 0.40 -0.13 -0.55 8.47 8.28 1a67A7 GLN 26 HA 0.05 0.01 0.38 -0.75 4.36 4.05 1a67A7 GLN 26 HB2 0.03 0.16 0.15 -0.04 2.15 2.44 1a67A7 GLN 26 HB3 -0.00 -0.02 0.06 -0.04 2.02 2.01 1a67A7 GLN 26 HG2 0.02 -0.04 0.06 -0.04 2.40 2.40 1a67A7 GLN 26 HG3 0.03 0.14 0.13 -0.04 2.39 2.65 1a67A7 GLN 26 HE21 0.00 -0.01 0.01 -0.04 6.97 6.93 1a67A7 GLN 26 HE22 0.01 -0.01 0.02 -0.04 7.69 7.67 1a67A7 PHE 27 H 0.22 0.17 -1.01 -0.55 8.34 7.18 1a67A7 PHE 27 HA 0.04 0.08 0.45 -0.75 4.62 4.43 1a67A7 PHE 27 HB2 0.06 0.03 0.06 -0.04 3.15 3.26 1a67A7 PHE 27 HB3 0.06 0.01 -0.00 -0.04 3.06 3.09 1a67A7 PHE 27 HD2 0.05 -0.03 -0.01 -0.04 7.28 7.25 1a67A7 PHE 27 HE2 0.04 0.06 -0.08 -0.04 7.38 7.35 1a67A7 PHE 27 HZ 0.03 0.01 -0.00 -0.04 7.32 7.32 1a67A7 ALA 28 H 0.21 0.35 -0.05 -0.55 8.40 8.36 1a67A7 ALA 28 HA 0.10 0.06 0.48 -0.75 4.34 4.22 1a67A7 ALA 28 HB3 0.08 0.02 0.09 -0.04 1.41 1.56 1a67A7 MET 29 H 0.11 0.35 -0.26 -0.55 8.47 8.12 1a67A7 MET 29 HA 0.11 0.01 0.34 -0.75 4.52 4.23 1a67A7 MET 29 HB2 0.06 0.08 0.06 -0.04 2.15 2.31 1a67A7 MET 29 HB3 0.06 0.03 -0.03 -0.04 2.03 2.05 1a67A7 MET 29 HG2 0.06 -0.05 -0.02 -0.04 2.63 2.58 1a67A7 MET 29 HG3 0.05 0.01 -0.02 -0.04 2.56 2.55 1a67A7 MET 29 HE3 0.07 -0.01 -0.05 -0.04 2.10 2.07 1a67A7 ALA 30 H 0.11 0.26 -0.66 -0.55 8.40 7.56 1a67A7 ALA 30 HA 0.04 0.09 0.52 -0.75 4.34 4.25 1a67A7 ALA 30 HB3 0.05 0.03 0.11 -0.04 1.41 1.56 1a67A7 GLU 31 H 0.13 0.33 0.05 -0.55 8.60 8.56 1a67A7 GLU 31 HA 0.05 0.06 0.41 -0.75 4.29 4.07 1a67A7 GLU 31 HB2 0.04 -0.04 0.13 -0.04 2.09 2.17 1a67A7 GLU 31 HB3 0.03 0.03 0.11 -0.04 1.99 2.12 1a67A7 GLU 31 HG2 0.16 -0.07 0.13 -0.04 2.34 2.52 1a67A7 GLU 31 HG3 0.15 0.07 0.17 -0.04 2.34 2.69 1a67A7 TYR 32 H 0.13 0.49 -0.20 -0.55 8.29 8.17 1a67A7 TYR 32 HA -0.06 0.02 0.40 -0.75 4.56 4.16 1a67A7 TYR 32 HB2 -0.09 0.00 0.07 -0.04 3.06 3.00 1a67A7 TYR 32 HB3 -0.02 0.08 -0.03 -0.04 2.98 2.97 1a67A7 TYR 32 HD2 -0.06 0.02 -0.05 -0.04 7.15 7.01 1a67A7 TYR 32 HE2 -0.01 0.01 -0.06 -0.04 6.85 6.75 1a67A7 ASN 33 H 0.06 0.28 -0.61 -0.55 8.53 7.72 1a67A7 ASN 33 HA -0.09 -0.01 0.45 -0.75 4.76 4.35 1a67A7 ASN 33 HB2 0.02 0.00 0.17 -0.04 2.88 3.03 1a67A7 ASN 33 HB3 0.01 0.19 0.21 -0.04 2.79 3.16 1a67A7 ASN 33 HD21 -0.02 -0.02 0.04 -0.04 7.03 7.00 1a67A7 ASN 33 HD22 -0.00 -0.01 0.07 -0.04 7.74 7.75 1a67A7 ARG 34 H -0.05 0.46 -0.61 -0.55 8.46 7.70 1a67A7 ARG 34 HA -0.04 0.08 0.51 -0.75 4.34 4.12 1a67A7 ARG 34 HB2 -0.01 0.02 0.13 -0.04 1.90 2.00 1a67A7 ARG 34 HB3 -0.03 0.04 0.05 -0.04 1.80 1.81 1a67A7 ARG 34 HG2 -0.03 -0.03 0.15 -0.04 1.67 1.72 1a67A7 ARG 34 HG3 -0.01 -0.01 0.06 -0.04 1.67 1.66 1a67A7 ARG 34 HD2 -0.00 -0.02 0.02 -0.04 3.22 3.17 1a67A7 ARG 34 HD3 -0.01 0.02 0.01 -0.04 3.22 3.20 1a67A7 ALA 35 H -0.22 0.48 -0.42 -0.55 8.40 7.70 1a67A7 ALA 35 HA -0.11 0.07 0.55 -0.75 4.34 4.10 1a67A7 ALA 35 HB3 -0.36 0.02 0.08 -0.04 1.41 1.11 1a67A7 SER 36 H -0.15 0.36 -0.39 -0.55 8.46 7.74 1a67A7 SER 36 HA -0.10 0.07 0.50 -0.75 4.49 4.21 1a67A7 SER 36 HB2 -0.05 -0.01 0.13 -0.04 3.95 3.98 1a67A7 SER 36 HB3 -0.08 -0.06 0.13 -0.04 3.93 3.87 1a67A7 ASN 37 H -0.07 0.13 -0.86 -0.55 8.53 7.18 1a67A7 ASN 37 HA -0.04 0.21 0.89 -0.75 4.76 5.07 1a67A7 ASN 37 HB2 -0.04 -0.04 -0.02 -0.04 2.88 2.74 1a67A7 ASN 37 HB3 -0.03 0.01 0.03 -0.04 2.79 2.76 1a67A7 ASN 37 HD21 -0.02 -0.04 0.04 -0.04 7.03 6.97 1a67A7 ASN 37 HD22 -0.02 -0.03 0.02 -0.04 7.74 7.67 1a67A7 ASP 38 H -0.05 0.28 -0.24 -0.55 8.40 7.83 1a67A7 ASP 38 HA -0.02 0.05 0.39 -0.75 4.63 4.30 1a67A7 ASP 38 HB2 0.05 -0.14 0.15 -0.04 2.71 2.72 1a67A7 ASP 38 HB3 -0.02 0.04 0.17 -0.04 2.70 2.85 1a67A7 LYS 39 H 0.01 0.08 0.05 -0.55 8.42 8.01 1a67A7 LYS 39 HA -0.19 0.26 0.77 -0.75 4.32 4.40 1a67A7 LYS 39 HB2 -0.46 -0.01 0.18 -0.04 1.87 1.54 1a67A7 LYS 39 HB3 -0.17 0.06 -0.03 -0.04 1.79 1.61 1a67A7 LYS 39 HG2 0.02 -0.05 0.00 -0.04 1.46 1.39 1a67A7 LYS 39 HG3 -0.30 -0.01 0.02 -0.04 1.46 1.12 1a67A7 LYS 39 HD2 0.08 -0.03 -0.01 -0.04 1.69 1.69 1a67A7 LYS 39 HD3 -0.04 0.03 -0.02 -0.04 1.68 1.61 1a67A7 LYS 39 HE2 -0.01 0.05 -0.04 -0.04 2.99 2.95 1a67A7 LYS 39 HE3 -0.03 -0.13 -0.16 -0.04 2.99 2.63 1a67A7 TYR 40 H -0.02 0.19 -0.11 -0.55 8.29 7.81 1a67A7 TYR 40 HA -0.03 0.20 0.39 -0.75 4.56 4.37 1a67A7 TYR 40 HB2 -0.03 -0.17 -0.09 -0.04 3.06 2.73 1a67A7 TYR 40 HB3 -0.03 0.13 0.28 -0.04 2.98 3.31 1a67A7 TYR 40 HD2 -0.01 -0.08 -0.04 -0.04 7.15 6.98 1a67A7 TYR 40 HE2 -0.00 -0.08 -0.00 -0.04 6.85 6.72 1a67A7 SER 41 H 0.12 0.50 0.25 -0.55 8.46 8.78 1a67A7 SER 41 HA -0.00 0.20 1.01 -0.75 4.49 4.94 1a67A7 SER 41 HB2 -0.05 -0.05 -0.14 -0.04 3.95 3.68 1a67A7 SER 41 HB3 -0.01 0.08 -0.11 -0.04 3.93 3.84 1a67A7 SER 42 H -0.02 0.20 0.14 -0.55 8.46 8.23 1a67A7 SER 42 HA 0.01 0.22 1.02 -0.75 4.49 4.99 1a67A7 SER 42 HB2 0.03 -0.01 0.06 -0.04 3.95 3.99 1a67A7 SER 42 HB3 0.17 -0.02 -0.00 -0.04 3.93 4.03 1a67A7 ARG 43 H 0.04 0.64 0.28 -0.55 8.46 8.87 1a67A7 ARG 43 HA 0.08 0.09 0.72 -0.75 4.34 4.47 1a67A7 ARG 43 HB2 -0.17 -0.00 -0.16 -0.04 1.90 1.53 1a67A7 ARG 43 HB3 -0.06 0.01 0.04 -0.04 1.80 1.75 1a67A7 ARG 43 HG2 -0.31 0.03 -0.49 -0.04 1.67 0.87 1a67A7 ARG 43 HG3 -0.55 -0.06 -0.31 -0.04 1.67 0.71 1a67A7 ARG 43 HD2 -0.04 0.19 -0.21 -0.04 3.22 3.12 1a67A7 ARG 43 HD3 -0.09 -0.14 -0.75 -0.04 3.22 2.21 1a67A7 VAL 44 H 0.09 0.17 0.15 -0.55 8.24 8.09 1a67A7 VAL 44 HA 0.15 0.06 0.87 -0.75 4.13 4.46 1a67A7 VAL 44 HB 0.04 -0.00 0.01 -0.04 2.12 2.13 1a67A7 VAL 44 HG13 0.03 0.01 -0.11 -0.04 0.97 0.86 1a67A7 VAL 44 HG23 0.04 -0.01 -0.07 -0.04 0.95 0.87 1a67A7 VAL 45 H 0.07 0.23 0.25 -0.55 8.24 8.23 1a67A7 VAL 45 HA 0.08 0.18 0.84 -0.75 4.13 4.47 1a67A7 VAL 45 HB -0.22 -0.04 0.19 -0.04 2.12 2.00 1a67A7 VAL 45 HG13 -0.38 -0.00 0.02 -0.04 0.97 0.56 1a67A7 VAL 45 HG23 -0.23 0.05 0.03 -0.04 0.95 0.75 1a67A7 ARG 46 H -0.05 0.12 0.25 -0.55 8.46 8.23 1a67A7 ARG 46 HA -0.04 0.14 0.48 -0.75 4.34 4.17 1a67A7 ARG 46 HB2 -0.09 -0.05 -0.22 -0.04 1.90 1.49 1a67A7 ARG 46 HB3 -0.07 0.06 0.05 -0.04 1.80 1.80 1a67A7 ARG 46 HG2 -0.04 0.34 0.22 -0.04 1.67 2.15 1a67A7 ARG 46 HG3 -0.06 -0.02 0.01 -0.04 1.67 1.57 1a67A7 ARG 46 HD2 -0.04 -0.12 0.19 -0.04 3.22 3.20 1a67A7 ARG 46 HD3 -0.03 0.02 0.09 -0.04 3.22 3.26 1a67A7 VAL 47 H -0.06 0.25 0.17 -0.55 8.24 8.05 1a67A7 VAL 47 HA -0.09 0.11 1.02 -0.75 4.13 4.41 1a67A7 VAL 47 HB -0.07 0.03 0.05 -0.04 2.12 2.09 1a67A7 VAL 47 HG13 -0.10 -0.03 -0.14 -0.04 0.97 0.66 1a67A7 VAL 47 HG23 -0.10 0.03 -0.13 -0.04 0.95 0.70 1a67A7 ILE 48 H -0.10 0.43 0.33 -0.55 8.25 8.36 1a67A7 ILE 48 HA -0.06 0.12 0.71 -0.75 4.18 4.20 1a67A7 ILE 48 HB -0.07 0.11 0.35 -0.04 1.89 2.24 1a67A7 ILE 48 HG12 -0.05 0.00 -0.00 -0.04 1.49 1.40 1a67A7 ILE 48 HG13 -0.06 -0.03 -0.01 -0.04 1.21 1.07 1a67A7 ILE 48 HG23 -0.04 -0.02 -0.05 -0.04 0.93 0.78 1a67A7 ILE 48 HD13 -0.04 -0.03 -0.06 -0.04 0.88 0.71 1a67A7 SER 49 H -0.09 0.07 0.20 -0.55 8.46 8.10 1a67A7 SER 49 HA -0.06 0.07 0.29 -0.75 4.49 4.03 1a67A7 SER 49 HB2 -0.05 0.40 0.28 -0.04 3.95 4.54 1a67A7 SER 49 HB3 -0.05 -0.07 -0.18 -0.04 3.93 3.60 1a67A7 ALA 50 H -0.05 0.24 0.16 -0.55 8.40 8.19 1a67A7 ALA 50 HA -0.07 0.27 1.06 -0.75 4.34 4.84 1a67A7 ALA 50 HB3 -0.08 -0.02 0.01 -0.04 1.41 1.29 1a67A7 LYS 51 H -0.03 0.63 0.35 -0.55 8.42 8.82 1a67A7 LYS 51 HA -0.01 0.11 1.05 -0.75 4.32 4.71 1a67A7 LYS 51 HB2 -0.03 -0.01 0.03 -0.04 1.87 1.83 1a67A7 LYS 51 HB3 -0.02 0.10 0.03 -0.04 1.79 1.86 1a67A7 LYS 51 HG2 -0.03 0.03 -0.11 -0.04 1.46 1.32 1a67A7 LYS 51 HG3 -0.03 0.08 -0.30 -0.04 1.46 1.17 1a67A7 LYS 51 HD2 -0.04 -0.05 -0.28 -0.04 1.69 1.28 1a67A7 LYS 51 HD3 -0.04 -0.00 -0.18 -0.04 1.68 1.42 1a67A7 LYS 51 HE2 -0.04 -0.03 -0.12 -0.04 2.99 2.76 1a67A7 LYS 51 HE3 -0.03 0.03 -0.09 -0.04 2.99 2.87 1a67A7 ARG 52 H 0.01 0.67 0.34 -0.55 8.46 8.93 1a67A7 ARG 52 HA 0.03 0.28 1.16 -0.75 4.34 5.05 1a67A7 ARG 52 HB2 0.07 -0.00 -0.05 -0.04 1.90 1.87 1a67A7 ARG 52 HB3 0.30 -0.15 -0.15 -0.04 1.80 1.76 1a67A7 ARG 52 HG2 0.05 -0.05 -0.47 -0.04 1.67 1.17 1a67A7 ARG 52 HG3 0.01 0.14 0.04 -0.04 1.67 1.82 1a67A7 ARG 52 HD2 -0.00 0.03 -0.18 -0.04 3.22 3.02 1a67A7 ARG 52 HD3 0.12 -0.12 -0.09 -0.04 3.22 3.10 1a67A7 GLN 53 H -0.12 0.57 0.37 -0.55 8.47 8.74 1a67A7 GLN 53 HA -0.07 0.21 0.95 -0.75 4.36 4.71 1a67A7 GLN 53 HB2 -0.13 -0.01 -0.05 -0.04 2.15 1.92 1a67A7 GLN 53 HB3 -0.07 0.03 0.06 -0.04 2.02 2.00 1a67A7 GLN 53 HG2 -0.05 0.01 -0.28 -0.04 2.40 2.04 1a67A7 GLN 53 HG3 -0.08 0.04 -0.10 -0.04 2.39 2.21 1a67A7 GLN 53 HE21 -0.04 0.02 -0.05 -0.04 6.97 6.85 1a67A7 GLN 53 HE22 -0.03 -0.01 -0.06 -0.04 7.69 7.54 1a67A7 LEU 54 H -0.08 0.25 0.13 -0.55 8.37 8.12 1a67A7 LEU 54 HA -0.16 0.28 1.09 -0.75 4.35 4.81 1a67A7 LEU 54 HB2 -0.10 -0.01 -0.00 -0.04 1.64 1.49 1a67A7 LEU 54 HB3 -0.08 0.01 -0.10 -0.04 1.64 1.42 1a67A7 LEU 54 HG -0.05 -0.06 0.15 -0.04 1.64 1.63 1a67A7 LEU 54 HD13 -0.03 -0.02 -0.17 -0.04 0.93 0.66 1a67A7 LEU 54 HD23 -0.04 -0.01 -0.07 -0.04 0.89 0.74 1a67A7 VAL 55 H -0.09 0.49 -0.05 -0.55 8.24 8.03 1a67A7 VAL 55 HA 0.02 0.12 0.52 -0.75 4.13 4.03 1a67A7 VAL 55 HB 0.09 -0.01 0.11 -0.04 2.12 2.27 1a67A7 VAL 55 HG13 -0.02 0.01 -0.09 -0.04 0.97 0.83 1a67A7 VAL 55 HG23 -0.01 -0.03 -0.22 -0.04 0.95 0.66 1a67A7 SER 56 H 0.02 0.22 -0.03 -0.55 8.46 8.11 1a67A7 SER 56 HA 0.26 0.03 0.37 -0.75 4.49 4.40 1a67A7 SER 56 HB2 0.20 0.02 -0.24 -0.04 3.95 3.89 1a67A7 SER 56 HB3 0.26 -0.01 0.39 -0.04 3.93 4.53 1a67A7 GLY 57 H 0.00 0.30 -0.65 -0.55 8.43 7.54 1a67A7 GLY 57 HA2 -0.86 0.19 0.84 -0.51 4.01 3.66 1a67A7 GLY 57 HA3 -0.40 0.01 0.26 -0.51 4.01 3.37 1a67A7 ILE 58 H -0.24 0.54 0.33 -0.55 8.25 8.34 1a67A7 ILE 58 HA -0.28 0.34 1.11 -0.75 4.18 4.60 1a67A7 ILE 58 HB -0.45 -0.07 -0.02 -0.04 1.89 1.30 1a67A7 ILE 58 HG12 -0.22 0.09 0.19 -0.04 1.49 1.51 1a67A7 ILE 58 HG13 -0.10 -0.04 0.00 -0.04 1.21 1.03 1a67A7 ILE 58 HG23 -0.13 0.02 -0.03 -0.04 0.93 0.76 1a67A7 ILE 58 HD13 -0.20 0.04 -0.19 -0.04 0.88 0.48 1a67A7 LYS 59 H -0.39 0.58 0.29 -0.55 8.42 8.35 1a67A7 LYS 59 HA -0.65 0.29 1.11 -0.75 4.32 4.32 1a67A7 LYS 59 HB2 -1.00 -0.04 -0.14 -0.04 1.87 0.66 1a67A7 LYS 59 HB3 -0.40 -0.06 0.06 -0.04 1.79 1.36 1a67A7 LYS 59 HG2 -0.23 -0.02 -0.21 -0.04 1.46 0.96 1a67A7 LYS 59 HG3 -0.36 0.29 0.04 -0.04 1.46 1.40 1a67A7 LYS 59 HD2 -0.18 -0.05 -0.14 -0.04 1.69 1.28 1a67A7 LYS 59 HD3 -0.58 -0.02 -0.11 -0.04 1.68 0.92 1a67A7 LYS 59 HE2 -0.13 0.00 -0.11 -0.04 2.99 2.71 1a67A7 LYS 59 HE3 -0.08 -0.01 -0.09 -0.04 2.99 2.77 1a67A7 TYR 60 H -0.45 0.31 0.25 -0.55 8.29 7.85 1a67A7 TYR 60 HA -0.08 0.22 0.87 -0.75 4.56 4.82 1a67A7 TYR 60 HB2 -0.04 -0.11 0.05 -0.04 3.06 2.93 1a67A7 TYR 60 HB3 -0.05 0.01 0.02 -0.04 2.98 2.92 1a67A7 TYR 60 HD2 -0.04 0.03 -0.12 -0.04 7.15 6.98 1a67A7 TYR 60 HE2 -0.03 0.01 -0.11 -0.04 6.85 6.68 1a67A7 ILE 61 H 0.07 0.43 0.31 -0.55 8.25 8.51 1a67A7 ILE 61 HA 0.01 0.30 0.93 -0.75 4.18 4.67 1a67A7 ILE 61 HB -0.03 -0.02 -0.02 -0.04 1.89 1.78 1a67A7 ILE 61 HG12 -0.02 0.10 -0.07 -0.04 1.49 1.45 1a67A7 ILE 61 HG13 -0.02 -0.20 0.35 -0.04 1.21 1.30 1a67A7 ILE 61 HG23 -0.04 0.05 -0.14 -0.04 0.93 0.76 1a67A7 ILE 61 HD13 -0.03 -0.02 -0.10 -0.04 0.88 0.69 1a67A7 LEU 62 H -0.09 0.51 0.22 -0.55 8.37 8.46 1a67A7 LEU 62 HA -0.14 0.33 1.15 -0.75 4.35 4.94 1a67A7 LEU 62 HB2 -0.30 0.03 0.07 -0.04 1.64 1.41 1a67A7 LEU 62 HB3 -0.18 -0.01 -0.02 -0.04 1.64 1.38 1a67A7 LEU 62 HG -0.90 -0.23 0.24 -0.04 1.64 0.70 1a67A7 LEU 62 HD13 -1.14 0.02 -0.03 -0.04 0.93 -0.27 1a67A7 LEU 62 HD23 -0.02 0.04 -0.07 -0.04 0.89 0.80 1a67A7 GLN 63 H -0.14 0.31 0.24 -0.55 8.47 8.34 1a67A7 GLN 63 HA -0.12 0.18 1.02 -0.75 4.36 4.69 1a67A7 GLN 63 HB2 -0.07 -0.03 0.18 -0.04 2.15 2.19 1a67A7 GLN 63 HB3 -0.05 0.02 0.03 -0.04 2.02 1.99 1a67A7 GLN 63 HG2 -0.07 0.01 -0.19 -0.04 2.40 2.11 1a67A7 GLN 63 HG3 -0.07 -0.00 0.10 -0.04 2.39 2.37 1a67A7 GLN 63 HE21 -0.03 0.02 -0.07 -0.04 6.97 6.86 1a67A7 GLN 63 HE22 -0.04 0.02 -0.11 -0.04 7.69 7.53 1a67A7 VAL 64 H -0.19 0.59 0.42 -0.55 8.24 8.52 1a67A7 VAL 64 HA -0.11 0.09 1.01 -0.75 4.13 4.37 1a67A7 VAL 64 HB -0.07 0.08 0.12 -0.04 2.12 2.21 1a67A7 VAL 64 HG13 -0.62 -0.00 -0.08 -0.04 0.97 0.22 1a67A7 VAL 64 HG23 0.16 0.05 -0.03 -0.04 0.95 1.08 1a67A7 GLU 65 H -0.04 0.36 0.19 -0.55 8.60 8.56 1a67A7 GLU 65 HA 0.03 0.21 0.92 -0.75 4.29 4.69 1a67A7 GLU 65 HB2 -0.05 0.01 -0.02 -0.04 2.09 2.00 1a67A7 GLU 65 HB3 -0.09 -0.05 0.20 -0.04 1.99 2.01 1a67A7 GLU 65 HG2 -0.25 -0.01 0.01 -0.04 2.34 2.04 1a67A7 GLU 65 HG3 0.04 0.02 -0.22 -0.04 2.34 2.14 1a67A7 ILE 66 H 0.11 0.37 0.14 -0.55 8.25 8.31 1a67A7 ILE 66 HA 0.18 -0.02 0.86 -0.75 4.18 4.44 1a67A7 ILE 66 HB 0.17 0.10 -0.02 -0.04 1.89 2.11 1a67A7 ILE 66 HG12 0.14 0.07 0.08 -0.04 1.49 1.74 1a67A7 ILE 66 HG13 0.14 -0.01 0.02 -0.04 1.21 1.32 1a67A7 ILE 66 HG23 0.18 -0.05 -0.08 -0.04 0.93 0.94 1a67A7 ILE 66 HD13 0.15 -0.02 -0.09 -0.04 0.88 0.89 1a67A7 GLY 67 H 0.47 0.49 0.42 -0.55 8.43 9.26 1a67A7 GLY 67 HA2 0.29 0.04 0.93 -0.51 4.01 4.76 1a67A7 GLY 67 HA3 0.90 0.09 0.39 -0.51 4.01 4.88 1a67A7 ARG 68 H 0.05 0.15 0.20 -0.55 8.46 8.30 1a67A7 ARG 68 HA -0.05 0.19 1.05 -0.75 4.34 4.78 1a67A7 ARG 68 HB2 -0.15 0.01 0.08 -0.04 1.90 1.80 1a67A7 ARG 68 HB3 -0.10 0.08 0.14 -0.04 1.80 1.88 1a67A7 ARG 68 HG2 0.01 0.02 -0.18 -0.04 1.67 1.48 1a67A7 ARG 68 HG3 -0.01 -0.07 -0.10 -0.04 1.67 1.45 1a67A7 ARG 68 HD2 -0.05 -0.03 -0.04 -0.04 3.22 3.06 1a67A7 ARG 68 HD3 -0.10 0.05 -0.02 -0.04 3.22 3.11 1a67A7 THR 69 H -0.09 0.58 0.31 -0.55 8.28 8.54 1a67A7 THR 69 HA -0.09 0.35 0.70 -0.75 4.39 4.60 1a67A7 THR 69 HB -0.28 -0.20 -1.13 -0.04 4.32 2.66 1a67A7 THR 69 HG23 -0.24 0.05 -0.37 -0.04 1.22 0.61 1a67A7 THR 70 H 0.04 0.47 -0.16 -0.55 8.28 8.07 1a67A7 THR 70 HA 0.19 0.14 0.42 -0.75 4.39 4.39 1a67A7 THR 70 HB 0.08 -0.04 0.17 -0.04 4.32 4.50 1a67A7 THR 70 HG23 0.10 0.02 0.04 -0.04 1.22 1.34 1a67A7 CYS 71 H 0.04 -0.10 0.12 -0.55 8.50 8.02 1a67A7 CYS 71 HA 0.01 0.01 0.29 -0.75 4.58 4.13 1a67A7 CYS 71 HB2 0.00 -0.05 -0.43 -0.04 2.97 2.45 1a67A7 CYS 71 HB3 -0.01 0.05 0.04 -0.04 2.97 3.01 1a67A7 PRO 72 HA -0.18 0.23 0.06 -0.51 4.44 4.04 1a67A7 PRO 72 HB2 -0.17 0.04 0.11 -0.04 2.28 2.21 1a67A7 PRO 72 HB3 -0.26 0.14 0.03 -0.04 2.02 1.88 1a67A7 PRO 72 HG2 -0.04 0.04 0.01 -0.04 2.03 1.99 1a67A7 PRO 72 HG3 -0.00 0.00 -0.02 -0.04 2.03 1.97 1a67A7 PRO 72 HD2 -0.01 0.05 -0.02 -0.04 3.68 3.65 1a67A7 PRO 72 HD3 0.02 -0.09 -0.04 -0.04 3.65 3.50 1a67A7 LYS 73 H -0.06 0.47 -0.13 -0.55 8.42 8.15 1a67A7 LYS 73 HA -0.05 0.02 0.23 -0.75 4.32 3.77 1a67A7 LYS 73 HB2 -0.07 0.13 0.01 -0.04 1.87 1.90 1a67A7 LYS 73 HB3 -0.09 0.06 -0.18 -0.04 1.79 1.54 1a67A7 LYS 73 HG2 -0.05 -0.04 0.20 -0.04 1.46 1.53 1a67A7 LYS 73 HG3 -0.04 -0.03 0.04 -0.04 1.46 1.40 1a67A7 LYS 73 HD2 -0.05 0.08 0.05 -0.04 1.69 1.73 1a67A7 LYS 73 HD3 -0.05 0.01 0.05 -0.04 1.68 1.64 1a67A7 LYS 73 HE2 -0.03 -0.04 0.04 -0.04 2.99 2.92 1a67A7 LYS 73 HE3 -0.03 -0.04 0.04 -0.04 2.99 2.92 1a67A7 SER 74 H -0.03 0.01 -0.44 -0.55 8.46 7.46 1a67A7 SER 74 HA -0.03 0.21 0.81 -0.75 4.49 4.73 1a67A7 SER 74 HB2 -0.02 -0.09 -0.09 -0.04 3.95 3.71 1a67A7 SER 74 HB3 -0.02 -0.05 0.07 -0.04 3.93 3.89 1a67A7 SER 75 H -0.01 0.11 0.04 -0.55 8.46 8.05 1a67A7 SER 75 HA -0.01 0.24 0.82 -0.75 4.49 4.79 1a67A7 SER 75 HB2 -0.01 0.07 -0.03 -0.04 3.95 3.95 1a67A7 SER 75 HB3 -0.00 -0.22 0.11 -0.04 3.93 3.78 1a67A7 GLY 76 H -0.00 0.07 0.14 -0.55 8.43 8.09 1a67A7 GLY 76 HA2 -0.00 0.19 0.83 -0.51 4.01 4.52 1a67A7 GLY 76 HA3 0.00 0.02 0.28 -0.51 4.01 3.81 1a67A7 ASP 77 H 0.00 -0.03 0.06 -0.55 8.40 7.89 1a67A7 ASP 77 HA 0.01 0.24 0.82 -0.75 4.63 4.95 1a67A7 ASP 77 HB2 0.01 -0.07 0.13 -0.04 2.71 2.73 1a67A7 ASP 77 HB3 0.01 0.08 0.03 -0.04 2.70 2.77 1a67A7 LEU 78 H 0.01 0.15 0.08 -0.55 8.37 8.06 1a67A7 LEU 78 HA 0.01 0.04 0.30 -0.75 4.35 3.94 1a67A7 LEU 78 HB2 0.00 0.10 -0.11 -0.04 1.64 1.59 1a67A7 LEU 78 HB3 0.00 0.04 0.16 -0.04 1.64 1.80 1a67A7 LEU 78 HG 0.00 -0.11 -0.00 -0.04 1.64 1.49 1a67A7 LEU 78 HD13 0.00 0.01 -0.07 -0.04 0.93 0.83 1a67A7 LEU 78 HD23 0.00 0.02 0.03 -0.04 0.89 0.90 1a67A7 GLN 79 H 0.01 0.00 -0.49 -0.55 8.47 7.44 1a67A7 GLN 79 HA 0.01 0.12 0.49 -0.75 4.36 4.22 1a67A7 GLN 79 HB2 0.01 0.17 -0.46 -0.04 2.15 1.82 1a67A7 GLN 79 HB3 0.01 -0.18 -0.00 -0.04 2.02 1.81 1a67A7 GLN 79 HG2 0.00 -0.02 0.09 -0.04 2.40 2.43 1a67A7 GLN 79 HG3 0.00 0.24 0.05 -0.04 2.39 2.64 1a67A7 GLN 79 HE21 0.00 0.10 -0.19 -0.04 6.97 6.84 1a67A7 GLN 79 HE22 -0.01 -0.06 -0.01 -0.04 7.69 7.57 1a67A7 SER 80 H 0.02 0.18 -0.15 -0.55 8.46 7.96 1a67A7 SER 80 HA 0.02 0.06 0.37 -0.75 4.49 4.19 1a67A7 SER 80 HB2 0.03 0.30 0.14 -0.04 3.95 4.38 1a67A7 SER 80 HB3 0.03 -0.21 0.02 -0.04 3.93 3.73 1a67A7 CYS 81 H 0.03 0.04 0.17 -0.55 8.50 8.20 1a67A7 CYS 81 HA 0.02 -0.10 0.34 -0.75 4.58 4.09 1a67A7 CYS 81 HB2 0.01 0.01 -0.39 -0.04 2.97 2.56 1a67A7 CYS 81 HB3 0.01 0.03 0.36 -0.04 2.97 3.34 1a67A7 GLU 82 H -0.01 0.11 0.09 -0.55 8.60 8.25 1a67A7 GLU 82 HA 0.05 0.03 0.35 -0.75 4.29 3.96 1a67A7 GLU 82 HB2 0.09 0.21 0.09 -0.04 2.09 2.44 1a67A7 GLU 82 HB3 0.15 0.03 0.05 -0.04 1.99 2.18 1a67A7 GLU 82 HG2 0.05 0.06 -0.39 -0.04 2.34 2.02 1a67A7 GLU 82 HG3 0.07 0.03 -0.12 -0.04 2.34 2.27 1a67A7 PHE 83 H 0.32 0.12 0.04 -0.55 8.34 8.28 1a67A7 PHE 83 HA -0.07 0.14 0.25 -0.75 4.62 4.19 1a67A7 PHE 83 HB2 0.03 -0.03 0.01 -0.04 3.15 3.11 1a67A7 PHE 83 HB3 -0.41 0.07 0.11 -0.04 3.06 2.79 1a67A7 PHE 83 HD2 0.02 -0.09 0.02 -0.04 7.28 7.19 1a67A7 PHE 83 HE2 0.23 -0.06 -0.00 -0.04 7.38 7.51 1a67A7 PHE 83 HZ 0.16 0.03 -0.22 -0.04 7.32 7.24 1a67A7 HIS 84 H 0.28 -0.09 -0.95 -0.55 8.41 7.11 1a67A7 HIS 84 HA 0.02 -0.06 0.31 -0.75 4.63 4.15 1a67A7 HIS 84 HB2 -0.01 -0.10 0.06 -0.04 3.26 3.17 1a67A7 HIS 84 HB3 -0.01 0.17 0.46 -0.04 3.20 3.77 1a67A7 HIS 84 HD2 0.04 -0.16 -0.56 -0.04 6.97 6.24 1a67A7 HIS 84 HE1 -0.09 -0.09 0.04 -0.04 7.75 7.57 1a67A7 ASP 85 H 0.07 0.11 0.10 -0.55 8.40 8.14 1a67A7 ASP 85 HA 0.00 -0.02 0.31 -0.75 4.63 4.18 1a67A7 ASP 85 HB2 -0.19 0.42 0.26 -0.04 2.71 3.16 1a67A7 ASP 85 HB3 -0.07 -0.14 0.19 -0.04 2.70 2.65 1a67A7 GLU 86 H -0.06 0.08 0.13 -0.55 8.60 8.21 1a67A7 GLU 86 HA 0.02 0.14 0.56 -0.75 4.29 4.25 1a67A7 GLU 86 HB2 -0.03 -0.07 0.03 -0.04 2.09 1.98 1a67A7 GLU 86 HB3 -0.00 -0.03 0.13 -0.04 1.99 2.05 1a67A7 GLU 86 HG2 -0.00 0.03 0.02 -0.04 2.34 2.35 1a67A7 GLU 86 HG3 -0.01 -0.04 -0.05 -0.04 2.34 2.20 1a67A7 PRO 87 HA 0.02 0.18 0.42 -0.51 4.44 4.56 1a67A7 PRO 87 HB2 0.05 0.07 -0.02 -0.04 2.28 2.34 1a67A7 PRO 87 HB3 0.08 0.04 0.07 -0.04 2.02 2.17 1a67A7 PRO 87 HG2 0.03 0.02 0.11 -0.04 2.03 2.15 1a67A7 PRO 87 HG3 0.05 0.07 0.08 -0.04 2.03 2.20 1a67A7 PRO 87 HD2 0.02 0.04 0.23 -0.04 3.68 3.92 1a67A7 PRO 87 HD3 0.04 0.20 0.22 -0.04 3.65 4.07 1a67A7 GLU 88 H 0.00 0.11 0.02 -0.55 8.60 8.18 1a67A7 GLU 88 HA 0.01 0.11 0.42 -0.75 4.29 4.07 1a67A7 GLU 88 HB2 -0.00 -0.06 0.12 -0.04 2.09 2.11 1a67A7 GLU 88 HB3 -0.01 0.05 -0.06 -0.04 1.99 1.93 1a67A7 GLU 88 HG2 0.00 0.04 0.07 -0.04 2.34 2.41 1a67A7 GLU 88 HG3 0.01 -0.01 0.05 -0.04 2.34 2.34 1a67A7 MET 89 H -0.04 -0.03 -0.59 -0.55 8.47 7.25 1a67A7 MET 89 HA -0.05 0.18 0.73 -0.75 4.52 4.62 1a67A7 MET 89 HB2 -0.07 -0.10 0.03 -0.04 2.15 1.96 1a67A7 MET 89 HB3 -0.09 0.02 0.18 -0.04 2.03 2.09 1a67A7 MET 89 HG2 -0.03 -0.07 -0.19 -0.04 2.63 2.30 1a67A7 MET 89 HG3 -0.04 -0.03 -0.01 -0.04 2.56 2.45 1a67A7 MET 89 HE3 -0.05 -0.00 0.04 -0.04 2.10 2.04 1a67A7 ALA 90 H -0.06 0.42 -0.63 -0.55 8.40 7.59 1a67A7 ALA 90 HA -0.32 0.12 0.86 -0.75 4.34 4.25 1a67A7 ALA 90 HB3 -0.05 0.03 0.04 -0.04 1.41 1.38 1a67A7 LYS 91 H 0.20 0.13 0.06 -0.55 8.42 8.25 1a67A7 LYS 91 HA -0.05 0.22 0.87 -0.75 4.32 4.60 1a67A7 LYS 91 HB2 0.03 -0.09 0.18 -0.04 1.87 1.95 1a67A7 LYS 91 HB3 0.01 0.04 -0.07 -0.04 1.79 1.73 1a67A7 LYS 91 HG2 -0.02 0.01 -0.05 -0.04 1.46 1.36 1a67A7 LYS 91 HG3 -0.00 0.15 0.15 -0.04 1.46 1.72 1a67A7 LYS 91 HD2 0.09 0.02 -0.01 -0.04 1.69 1.75 1a67A7 LYS 91 HD3 0.05 0.01 0.02 -0.04 1.68 1.71 1a67A7 LYS 91 HE2 0.02 -0.02 0.02 -0.04 2.99 2.97 1a67A7 LYS 91 HE3 0.02 -0.03 0.04 -0.04 2.99 2.98 1a67A7 TYR 92 H 0.04 0.17 0.15 -0.55 8.29 8.09 1a67A7 TYR 92 HA 0.01 0.06 0.55 -0.75 4.56 4.43 1a67A7 TYR 92 HB2 -0.04 -0.06 -0.15 -0.04 3.06 2.77 1a67A7 TYR 92 HB3 -0.00 -0.06 -0.20 -0.04 2.98 2.68 1a67A7 TYR 92 HD2 -0.17 -0.12 -0.17 -0.04 7.15 6.65 1a67A7 TYR 92 HE2 -1.75 -0.02 -0.07 -0.04 6.85 4.97 1a67A7 THR 93 H 0.22 0.27 -0.13 -0.55 8.28 8.09 1a67A7 THR 93 HA 0.07 0.02 0.82 -0.75 4.39 4.55 1a67A7 THR 93 HB 0.10 0.17 0.15 -0.04 4.32 4.70 1a67A7 THR 93 HG23 0.06 -0.01 -0.03 -0.04 1.22 1.20 1a67A7 THR 94 H 0.06 0.10 0.17 -0.55 8.28 8.06 1a67A7 THR 94 HA 0.04 0.23 0.85 -0.75 4.39 4.76 1a67A7 THR 94 HB 0.03 0.02 0.10 -0.04 4.32 4.42 1a67A7 THR 94 HG23 0.03 -0.03 0.01 -0.04 1.22 1.18 1a67A7 CYS 95 H 0.04 0.61 0.38 -0.55 8.50 8.98 1a67A7 CYS 95 HA 0.07 -0.05 0.51 -0.75 4.58 4.36 1a67A7 CYS 95 HB2 0.11 0.17 -0.30 -0.04 2.97 2.91 1a67A7 CYS 95 HB3 0.21 -0.02 -0.05 -0.04 2.97 3.08 1a67A7 THR 96 H 0.09 0.48 -0.14 -0.55 8.28 8.16 1a67A7 THR 96 HA -0.09 0.29 1.46 -0.75 4.39 5.29 1a67A7 THR 96 HB 0.02 0.08 0.20 -0.04 4.32 4.58 1a67A7 THR 96 HG23 -0.05 0.00 -0.36 -0.04 1.22 0.77 1a67A7 PHE 97 H -0.33 0.29 0.31 -0.55 8.34 8.06 1a67A7 PHE 97 HA -0.00 0.04 0.43 -0.75 4.62 4.34 1a67A7 PHE 97 HB2 -0.00 0.04 -0.05 -0.04 3.15 3.10 1a67A7 PHE 97 HB3 0.00 -0.13 0.18 -0.04 3.06 3.07 1a67A7 PHE 97 HD2 -0.01 -0.08 -0.09 -0.04 7.28 7.06 1a67A7 PHE 97 HE2 -0.05 0.05 -0.04 -0.04 7.38 7.29 1a67A7 PHE 97 HZ -0.10 0.03 -0.03 -0.04 7.32 7.18 1a67A7 VAL 98 H 0.14 0.06 0.12 -0.55 8.24 8.01 1a67A7 VAL 98 HA 0.04 0.38 0.88 -0.75 4.13 4.67 1a67A7 VAL 98 HB 0.02 -0.09 0.02 -0.04 2.12 2.03 1a67A7 VAL 98 HG13 -0.07 0.03 -0.14 -0.04 0.97 0.76 1a67A7 VAL 98 HG23 0.01 0.06 -0.11 -0.04 0.95 0.87 1a67A7 VAL 99 H 0.02 0.45 0.27 -0.55 8.24 8.42 1a67A7 VAL 99 HA -0.05 0.13 1.04 -0.75 4.13 4.51 1a67A7 VAL 99 HB 0.18 -0.07 0.01 -0.04 2.12 2.19 1a67A7 VAL 99 HG13 0.01 0.04 0.18 -0.04 0.97 1.17 1a67A7 VAL 99 HG23 0.15 -0.01 -0.22 -0.04 0.95 0.82 1a67A7 TYR 100 H -0.01 0.63 0.37 -0.55 8.29 8.73 1a67A7 TYR 100 HA -0.19 0.32 1.13 -0.75 4.56 5.07 1a67A7 TYR 100 HB2 -0.10 -0.05 -0.04 -0.04 3.06 2.83 1a67A7 TYR 100 HB3 -0.07 -0.23 0.10 -0.04 2.98 2.74 1a67A7 TYR 100 HD2 -0.08 -0.06 -0.06 -0.04 7.15 6.91 1a67A7 TYR 100 HE2 -0.07 -0.06 -0.13 -0.04 6.85 6.55 1a67A7 SER 101 H 0.06 0.67 0.30 -0.55 8.46 8.94 1a67A7 SER 101 HA 0.11 0.08 0.77 -0.75 4.49 4.69 1a67A7 SER 101 HB2 0.08 0.05 -0.19 -0.04 3.95 3.85 1a67A7 SER 101 HB3 -0.06 -0.03 0.02 -0.04 3.93 3.82 1a67A7 ILE 102 H 0.11 0.58 0.07 -0.55 8.25 8.45 1a67A7 ILE 102 HA -0.10 0.10 0.66 -0.75 4.18 4.09 1a67A7 ILE 102 HB 0.42 -0.04 0.02 -0.04 1.89 2.24 1a67A7 ILE 102 HG12 -0.01 0.12 -0.49 -0.04 1.49 1.06 1a67A7 ILE 102 HG13 0.11 -0.10 -0.61 -0.04 1.21 0.57 1a67A7 ILE 102 HG23 -1.52 0.01 0.08 -0.04 0.93 -0.55 1a67A7 ILE 102 HD13 0.06 0.04 -0.21 -0.04 0.88 0.72 1a67A7 PRO 103 HA 0.17 0.12 0.65 -0.51 4.44 4.88 1a67A7 PRO 103 HB2 0.12 0.08 0.07 -0.04 2.28 2.50 1a67A7 PRO 103 HB3 0.10 0.05 0.13 -0.04 2.02 2.26 1a67A7 PRO 103 HG2 0.10 0.08 0.03 -0.04 2.03 2.19 1a67A7 PRO 103 HG3 0.07 0.04 0.06 -0.04 2.03 2.16 1a67A7 PRO 103 HD2 0.03 0.12 0.21 -0.04 3.68 4.00 1a67A7 PRO 103 HD3 0.04 0.14 0.09 -0.04 3.65 3.88 1a67A7 TRP 104 H 0.50 0.09 -0.17 -0.55 7.97 7.85 1a67A7 TRP 104 HA 0.01 0.14 0.53 -0.75 4.62 4.55 1a67A7 TRP 104 HB2 0.01 0.04 0.13 -0.04 3.23 3.38 1a67A7 TRP 104 HB3 0.02 -0.05 0.11 -0.04 3.23 3.27 1a67A7 TRP 104 HD1 0.01 -0.02 0.01 -0.04 7.22 7.18 1a67A7 TRP 104 HE1 0.01 -0.01 0.01 -0.04 10.20 10.18 1a67A7 TRP 104 HE3 0.02 -0.39 -0.26 -0.04 7.59 6.92 1a67A7 TRP 104 HZ2 0.02 -0.08 -0.02 -0.04 7.44 7.32 1a67A7 TRP 104 HZ3 -0.01 0.02 -0.25 -0.04 7.13 6.85 1a67A7 TRP 104 HH2 -0.00 -0.02 -0.20 -0.04 7.19 6.93 1a67A7 LEU 105 H 0.57 0.03 -0.43 -0.55 8.37 7.99 1a67A7 LEU 105 HA -0.42 0.19 0.60 -0.75 4.35 3.97 1a67A7 LEU 105 HB2 -2.67 -0.05 -0.15 -0.04 1.64 -1.27 1a67A7 LEU 105 HB3 -0.87 0.02 0.12 -0.04 1.64 0.87 1a67A7 LEU 105 HG -2.97 -0.07 -0.70 -0.04 1.64 -2.14 1a67A7 LEU 105 HD13 -1.28 -0.01 -0.06 -0.04 0.93 -0.46 1a67A7 LEU 105 HD23 -0.56 -0.00 0.12 -0.04 0.89 0.41 1a67A7 ASN 106 H 0.11 0.06 -0.12 -0.55 8.53 8.03 1a67A7 ASN 106 HA 0.07 -0.01 0.37 -0.75 4.76 4.44 1a67A7 ASN 106 HB2 -0.05 0.34 0.06 -0.04 2.88 3.18 1a67A7 ASN 106 HB3 0.00 -0.03 0.20 -0.04 2.79 2.92 1a67A7 ASN 106 HD21 -0.05 0.05 -0.11 -0.04 7.03 6.88 1a67A7 ASN 106 HD22 -0.03 -0.01 -0.06 -0.04 7.74 7.60 1a67A7 GLN 107 H 0.19 0.35 0.28 -0.55 8.47 8.74 1a67A7 GLN 107 HA 0.07 0.14 0.61 -0.75 4.36 4.42 1a67A7 GLN 107 HB2 0.30 0.06 -0.46 -0.04 2.15 2.01 1a67A7 GLN 107 HB3 0.21 -0.12 -0.15 -0.04 2.02 1.92 1a67A7 GLN 107 HG2 -0.17 -0.09 -0.08 -0.04 2.40 2.03 1a67A7 GLN 107 HG3 -0.02 -0.02 0.12 -0.04 2.39 2.44 1a67A7 GLN 107 HE21 -0.04 -0.03 0.02 -0.04 6.97 6.88 1a67A7 GLN 107 HE22 -0.03 -0.00 -0.01 -0.04 7.69 7.61 1a67A7 ILE 108 H 0.03 0.21 -0.01 -0.55 8.25 7.93 1a67A7 ILE 108 HA 0.11 0.01 0.29 -0.75 4.18 3.83 1a67A7 ILE 108 HB 0.13 0.09 -0.46 -0.04 1.89 1.60 1a67A7 ILE 108 HG12 0.12 -0.25 0.36 -0.04 1.49 1.68 1a67A7 ILE 108 HG13 0.15 -0.04 0.08 -0.04 1.21 1.36 1a67A7 ILE 108 HG23 0.24 0.00 -0.13 -0.04 0.93 1.01 1a67A7 ILE 108 HD13 0.18 -0.00 0.23 -0.04 0.88 1.24 1a67A7 LYS 109 H 0.07 0.38 0.25 -0.55 8.42 8.57 1a67A7 LYS 109 HA 0.01 0.24 0.85 -0.75 4.32 4.66 1a67A7 LYS 109 HB2 -0.05 0.03 -0.15 -0.04 1.87 1.66 1a67A7 LYS 109 HB3 -0.01 -0.05 0.01 -0.04 1.79 1.70 1a67A7 LYS 109 HG2 -0.06 -0.05 0.00 -0.04 1.46 1.32 1a67A7 LYS 109 HG3 -0.03 0.02 0.17 -0.04 1.46 1.57 1a67A7 LYS 109 HD2 -0.04 -0.01 -0.02 -0.04 1.69 1.57 1a67A7 LYS 109 HD3 -0.01 0.03 -0.00 -0.04 1.68 1.66 1a67A7 LYS 109 HE2 0.04 0.02 0.03 -0.04 2.99 3.04 1a67A7 LYS 109 HE3 0.03 0.06 0.04 -0.04 2.99 3.09 1a67A7 LEU 110 H -0.38 0.23 0.06 -0.55 8.37 7.73 1a67A7 LEU 110 HA -0.36 0.06 0.92 -0.75 4.35 4.21 1a67A7 LEU 110 HB2 -2.76 0.01 -0.17 -0.04 1.64 -1.32 1a67A7 LEU 110 HB3 -1.29 0.07 0.15 -0.04 1.64 0.52 1a67A7 LEU 110 HG -0.18 -0.08 -0.19 -0.04 1.64 1.15 1a67A7 LEU 110 HD13 0.01 0.04 -0.10 -0.04 0.93 0.85 1a67A7 LEU 110 HD23 -0.11 -0.03 -0.16 -0.04 0.89 0.55 1a67A7 LEU 111 H -0.08 0.09 0.03 -0.55 8.37 7.87 1a67A7 LEU 111 HA -0.03 0.04 0.46 -0.75 4.35 4.07 1a67A7 LEU 111 HB2 0.01 0.17 0.11 -0.04 1.64 1.89 1a67A7 LEU 111 HB3 0.01 -0.01 0.13 -0.04 1.64 1.72 1a67A7 LEU 111 HG -0.01 0.20 0.24 -0.04 1.64 2.02 1a67A7 LEU 111 HD13 0.02 -0.00 -0.02 -0.04 0.93 0.88 1a67A7 LEU 111 HD23 0.06 -0.02 -0.05 -0.04 0.89 0.85 1a67A7 GLU 112 H -0.00 0.18 0.12 -0.55 8.60 8.36 1a67A7 GLU 112 HA 0.04 -0.24 0.37 -0.75 4.29 3.70 1a67A7 GLU 112 HB2 -0.05 0.21 -0.29 -0.04 2.09 1.91 1a67A7 GLU 112 HB3 -0.05 0.10 0.23 -0.04 1.99 2.23 1a67A7 GLU 112 HG2 -0.19 -0.28 0.16 -0.04 2.34 1.99 1a67A7 GLU 112 HG3 -0.07 0.00 0.04 -0.04 2.34 2.26 1a67A7 SER 113 H -0.13 0.02 0.10 -0.55 8.46 7.91 1a67A7 SER 113 HA 0.19 -0.12 0.15 -0.75 4.49 3.95 1a67A7 SER 113 HB2 -0.01 -0.02 -0.01 -0.04 3.95 3.86 1a67A7 SER 113 HB3 -0.10 0.01 -0.08 -0.04 3.93 3.72 1a67A7 LYS 114 H 0.18 0.06 -0.36 -0.55 8.42 7.75 1a67A7 LYS 114 HA 0.05 0.24 0.93 -0.75 4.32 4.80 1a67A7 LYS 114 HB2 0.07 0.06 0.03 -0.04 1.87 1.99 1a67A7 LYS 114 HB3 0.05 -0.13 0.29 -0.04 1.79 1.95 1a67A7 LYS 114 HG2 0.03 0.10 0.08 -0.04 1.46 1.63 1a67A7 LYS 114 HG3 0.03 -0.04 -0.03 -0.04 1.46 1.38 1a67A7 LYS 114 HD2 0.02 -0.02 -0.03 -0.04 1.69 1.61 1a67A7 LYS 114 HD3 0.03 -0.08 -0.05 -0.04 1.68 1.53 1a67A7 LYS 114 HE2 0.02 -0.06 -0.06 -0.04 2.99 2.84 1a67A7 LYS 114 HE3 0.02 0.07 -0.03 -0.04 2.99 3.01 1a67A7 CYS 115 H 0.06 0.28 -0.03 -0.55 8.50 8.25 1a67A7 CYS 115 HA 0.05 0.07 0.91 -0.75 4.58 4.86 1a67A7 CYS 115 HB2 0.05 -0.02 0.01 -0.04 2.97 2.96 1a67A7 CYS 115 HB3 0.06 0.40 0.42 -0.04 2.97 3.81 1a67A7 GLN 116 H 0.03 0.19 0.07 -0.55 8.47 8.21 1a67A7 GLN 116 HA 0.02 0.15 0.34 -0.75 4.36 4.11 1a67A7 GLN 116 HB2 0.02 0.16 -0.32 -0.04 2.15 1.97 1a67A7 GLN 116 HB3 0.02 -0.02 -0.07 -0.04 2.02 1.90 1a67A7 GLN 116 HG2 0.01 -0.02 0.06 -0.04 2.40 2.41 1a67A7 GLN 116 HG3 0.01 0.03 0.03 -0.04 2.39 2.43 1a67A7 GLN 116 HE21 0.01 0.00 0.01 -0.04 6.97 6.95 1a67A7 GLN 116 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64