============================================================================= 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 -8.978 -3.995 -6.260 -99.200 -91.000 TYR 24 0.840 5.002 0.937 -6.186 -99.200 -91.000 TYR 32 0.840 16.218 2.813 -13.246 -99.200 -91.000 TYR 52 0.840 -8.984 -5.897 5.021 -99.200 -91.000 PHE 75 1.000 14.300 5.732 -0.617 -99.200 -91.000 HIS 76 0.900 18.108 12.053 -8.040 -99.200 -91.000 TYR 84 0.840 12.567 9.002 2.424 -99.200 -91.000 PHE 89 1.000 -0.893 1.052 -0.463 -99.200 -91.000 TYR 92 0.840 -16.227 -1.188 1.334 -99.200 -91.000 TRP 96 1.040 -22.862 -8.751 4.553 -99.200 -91.000 TRP6 96 1.020 -22.105 -6.984 3.104 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a67A12 GLY 9 HA2 -0.01 -0.04 0.19 -0.51 4.01 3.64 1a67A12 GLY 9 HA3 -0.01 -0.04 0.16 -0.51 4.01 3.61 1a67A12 ALA 10 H -0.01 0.28 0.14 -0.55 8.40 8.26 1a67A12 ALA 10 HA -0.01 0.17 0.88 -0.75 4.34 4.62 1a67A12 ALA 10 HB3 -0.01 0.00 -0.02 -0.04 1.41 1.34 1a67A12 PRO 11 HA -0.02 0.10 0.58 -0.51 4.44 4.58 1a67A12 PRO 11 HB2 -0.01 0.03 -0.07 -0.04 2.28 2.18 1a67A12 PRO 11 HB3 -0.02 -0.02 -0.01 -0.04 2.02 1.94 1a67A12 PRO 11 HG2 -0.01 0.02 0.08 -0.04 2.03 2.07 1a67A12 PRO 11 HG3 -0.02 0.02 0.05 -0.04 2.03 2.04 1a67A12 PRO 11 HD2 -0.01 0.09 0.23 -0.04 3.68 3.95 1a67A12 PRO 11 HD3 -0.01 0.18 0.21 -0.04 3.65 3.99 1a67A12 VAL 12 H -0.01 0.44 0.35 -0.55 8.24 8.47 1a67A12 VAL 12 HA -0.00 0.17 0.91 -0.75 4.13 4.46 1a67A12 VAL 12 HB -0.00 -0.02 0.17 -0.04 2.12 2.23 1a67A12 VAL 12 HG13 -0.01 0.02 -0.15 -0.04 0.97 0.79 1a67A12 VAL 12 HG23 0.00 0.10 0.04 -0.04 0.95 1.04 1a67A12 PRO 13 HA 0.01 0.15 0.66 -0.51 4.44 4.75 1a67A12 PRO 13 HB2 0.00 0.05 0.06 -0.04 2.28 2.35 1a67A12 PRO 13 HB3 0.00 0.04 0.16 -0.04 2.02 2.17 1a67A12 PRO 13 HG2 0.00 0.00 0.03 -0.04 2.03 2.02 1a67A12 PRO 13 HG3 -0.00 0.05 0.09 -0.04 2.03 2.13 1a67A12 PRO 13 HD2 0.00 0.09 0.23 -0.04 3.68 3.96 1a67A12 PRO 13 HD3 -0.00 0.17 0.24 -0.04 3.65 4.03 1a67A12 VAL 14 H 0.02 0.28 0.22 -0.55 8.24 8.21 1a67A12 VAL 14 HA 0.08 0.16 0.83 -0.75 4.13 4.44 1a67A12 VAL 14 HB -0.01 -0.02 -0.06 -0.04 2.12 1.99 1a67A12 VAL 14 HG13 0.03 0.01 -0.09 -0.04 0.97 0.87 1a67A12 VAL 14 HG23 0.11 0.09 -0.42 -0.04 0.95 0.69 1a67A12 ASP 15 H 0.04 0.17 0.14 -0.55 8.40 8.20 1a67A12 ASP 15 HA 0.00 0.18 0.76 -0.75 4.63 4.82 1a67A12 ASP 15 HB2 0.01 -0.11 0.03 -0.04 2.71 2.60 1a67A12 ASP 15 HB3 0.01 0.11 0.03 -0.04 2.70 2.81 1a67A12 GLU 16 H -0.01 0.24 0.11 -0.55 8.60 8.40 1a67A12 GLU 16 HA -0.03 0.17 0.73 -0.75 4.29 4.41 1a67A12 GLU 16 HB2 -0.03 0.04 0.03 -0.04 2.09 2.09 1a67A12 GLU 16 HB3 -0.02 0.04 0.09 -0.04 1.99 2.06 1a67A12 GLU 16 HG2 -0.03 -0.01 0.10 -0.04 2.34 2.37 1a67A12 GLU 16 HG3 -0.04 -0.00 -0.02 -0.04 2.34 2.23 1a67A12 ASN 17 H -0.00 0.10 -0.53 -0.55 8.53 7.55 1a67A12 ASN 17 HA -0.00 0.19 0.60 -0.75 4.76 4.79 1a67A12 ASN 17 HB2 0.00 0.01 -0.02 -0.04 2.88 2.83 1a67A12 ASN 17 HB3 0.00 0.05 0.12 -0.04 2.79 2.92 1a67A12 ASN 17 HD21 -0.00 0.10 -0.17 -0.04 7.03 6.92 1a67A12 ASN 17 HD22 -0.00 0.03 -0.07 -0.04 7.74 7.65 1a67A12 ASP 18 H -0.00 0.13 -0.43 -0.55 8.40 7.55 1a67A12 ASP 18 HA 0.01 0.23 0.94 -0.75 4.63 5.06 1a67A12 ASP 18 HB2 0.02 0.10 -0.05 -0.04 2.71 2.74 1a67A12 ASP 18 HB3 0.02 0.02 0.11 -0.04 2.70 2.80 1a67A12 GLU 19 H 0.01 0.27 0.12 -0.55 8.60 8.45 1a67A12 GLU 19 HA -0.00 0.15 0.46 -0.75 4.29 4.14 1a67A12 GLU 19 HB2 0.00 0.08 0.07 -0.04 2.09 2.20 1a67A12 GLU 19 HB3 0.01 0.02 0.12 -0.04 1.99 2.09 1a67A12 GLU 19 HG2 0.00 0.06 -0.03 -0.04 2.34 2.33 1a67A12 GLU 19 HG3 0.01 -0.01 -0.36 -0.04 2.34 1.93 1a67A12 GLY 20 H 0.02 0.06 -0.32 -0.55 8.43 7.64 1a67A12 GLY 20 HA2 0.02 0.14 0.44 -0.51 4.01 4.10 1a67A12 GLY 20 HA3 0.03 0.07 0.26 -0.51 4.01 3.87 1a67A12 LEU 21 H 0.01 0.25 -0.38 -0.55 8.37 7.71 1a67A12 LEU 21 HA 0.02 0.07 0.47 -0.75 4.35 4.15 1a67A12 LEU 21 HB2 -0.01 -0.01 0.06 -0.04 1.64 1.63 1a67A12 LEU 21 HB3 -0.06 0.14 0.02 -0.04 1.64 1.70 1a67A12 LEU 21 HG -0.37 0.04 -0.05 -0.04 1.64 1.21 1a67A12 LEU 21 HD13 -0.19 0.00 -0.27 -0.04 0.93 0.43 1a67A12 LEU 21 HD23 -0.62 -0.03 0.03 -0.04 0.89 0.23 1a67A12 GLN 22 H -0.01 0.27 -0.45 -0.55 8.47 7.73 1a67A12 GLN 22 HA -0.02 0.06 0.38 -0.75 4.36 4.01 1a67A12 GLN 22 HB2 -0.01 0.00 0.11 -0.04 2.15 2.21 1a67A12 GLN 22 HB3 -0.00 0.09 0.01 -0.04 2.02 2.07 1a67A12 GLN 22 HG2 -0.01 -0.04 0.12 -0.04 2.40 2.43 1a67A12 GLN 22 HG3 -0.02 -0.01 0.05 -0.04 2.39 2.38 1a67A12 GLN 22 HE21 -0.01 -0.01 0.01 -0.04 6.97 6.91 1a67A12 GLN 22 HE22 -0.01 0.02 -0.00 -0.04 7.69 7.66 1a67A12 ARG 23 H 0.02 0.26 -0.67 -0.55 8.46 7.52 1a67A12 ARG 23 HA 0.01 0.12 0.60 -0.75 4.34 4.31 1a67A12 ARG 23 HB2 0.01 0.03 0.07 -0.04 1.90 1.98 1a67A12 ARG 23 HB3 0.04 0.09 0.15 -0.04 1.80 2.04 1a67A12 ARG 23 HG2 0.02 -0.00 -0.19 -0.04 1.67 1.45 1a67A12 ARG 23 HG3 -0.02 -0.03 0.02 -0.04 1.67 1.59 1a67A12 ARG 23 HD2 0.00 0.01 0.01 -0.04 3.22 3.20 1a67A12 ARG 23 HD3 0.01 0.01 -0.01 -0.04 3.22 3.18 1a67A12 ALA 24 H 0.07 0.24 -0.03 -0.55 8.40 8.14 1a67A12 ALA 24 HA 0.24 0.06 0.33 -0.75 4.34 4.22 1a67A12 ALA 24 HB3 0.17 0.02 0.06 -0.04 1.41 1.63 1a67A12 LEU 25 H 0.04 0.16 -1.09 -0.55 8.37 6.93 1a67A12 LEU 25 HA 0.08 0.01 0.42 -0.75 4.35 4.10 1a67A12 LEU 25 HB2 -0.00 -0.01 0.01 -0.04 1.64 1.59 1a67A12 LEU 25 HB3 0.01 0.28 0.04 -0.04 1.64 1.92 1a67A12 LEU 25 HG 0.01 0.01 -0.04 -0.04 1.64 1.58 1a67A12 LEU 25 HD13 0.02 0.00 -0.26 -0.04 0.93 0.65 1a67A12 LEU 25 HD23 0.06 -0.04 -0.04 -0.04 0.89 0.82 1a67A12 GLN 26 H 0.04 0.43 -0.04 -0.55 8.47 8.35 1a67A12 GLN 26 HA 0.04 -0.00 0.38 -0.75 4.36 4.02 1a67A12 GLN 26 HB2 -0.01 0.16 0.17 -0.04 2.15 2.42 1a67A12 GLN 26 HB3 -0.02 -0.02 0.00 -0.04 2.02 1.94 1a67A12 GLN 26 HG2 0.01 -0.03 0.06 -0.04 2.40 2.39 1a67A12 GLN 26 HG3 0.00 0.08 0.11 -0.04 2.39 2.54 1a67A12 GLN 26 HE21 -0.01 0.01 0.00 -0.04 6.97 6.92 1a67A12 GLN 26 HE22 -0.01 -0.00 0.01 -0.04 7.69 7.65 1a67A12 PHE 27 H 0.17 0.25 -0.63 -0.55 8.34 7.58 1a67A12 PHE 27 HA 0.01 0.03 0.32 -0.75 4.62 4.23 1a67A12 PHE 27 HB2 0.04 0.03 0.08 -0.04 3.15 3.27 1a67A12 PHE 27 HB3 0.03 0.00 -0.05 -0.04 3.06 3.00 1a67A12 PHE 27 HD2 0.03 -0.00 -0.00 -0.04 7.28 7.27 1a67A12 PHE 27 HE2 0.03 0.04 -0.08 -0.04 7.38 7.33 1a67A12 PHE 27 HZ 0.03 0.03 0.00 -0.04 7.32 7.34 1a67A12 ALA 28 H 0.18 0.34 -0.22 -0.55 8.40 8.15 1a67A12 ALA 28 HA -0.13 0.02 0.41 -0.75 4.34 3.89 1a67A12 ALA 28 HB3 0.05 0.01 0.07 -0.04 1.41 1.50 1a67A12 MET 29 H 0.07 0.46 -0.04 -0.55 8.47 8.42 1a67A12 MET 29 HA 0.06 -0.02 0.30 -0.75 4.52 4.10 1a67A12 MET 29 HB2 0.03 -0.01 0.07 -0.04 2.15 2.20 1a67A12 MET 29 HB3 0.04 0.09 0.11 -0.04 2.03 2.23 1a67A12 MET 29 HG2 0.01 0.01 -0.04 -0.04 2.63 2.57 1a67A12 MET 29 HG3 0.04 0.03 -0.32 -0.04 2.56 2.26 1a67A12 MET 29 HE3 -0.05 0.01 -0.04 -0.04 2.10 1.98 1a67A12 ALA 30 H 0.07 0.47 -0.40 -0.55 8.40 8.00 1a67A12 ALA 30 HA 0.06 0.00 0.40 -0.75 4.34 4.04 1a67A12 ALA 30 HB3 0.07 0.05 0.08 -0.04 1.41 1.57 1a67A12 GLU 31 H 0.04 0.42 -0.05 -0.55 8.60 8.46 1a67A12 GLU 31 HA -0.01 -0.01 0.36 -0.75 4.29 3.88 1a67A12 GLU 31 HB2 -0.20 0.07 0.07 -0.04 2.09 1.99 1a67A12 GLU 31 HB3 -0.12 -0.08 0.07 -0.04 1.99 1.82 1a67A12 GLU 31 HG2 -0.02 0.35 0.24 -0.04 2.34 2.86 1a67A12 GLU 31 HG3 -0.15 -0.10 0.00 -0.04 2.34 2.05 1a67A12 TYR 32 H 0.08 0.42 -0.72 -0.55 8.29 7.52 1a67A12 TYR 32 HA -0.03 -0.02 0.51 -0.75 4.56 4.26 1a67A12 TYR 32 HB2 -0.02 -0.07 0.00 -0.04 3.06 2.93 1a67A12 TYR 32 HB3 0.00 0.21 0.11 -0.04 2.98 3.26 1a67A12 TYR 32 HD2 0.05 0.04 -0.26 -0.04 7.15 6.94 1a67A12 TYR 32 HE2 0.05 0.02 -0.16 -0.04 6.85 6.72 1a67A12 ASN 33 H 0.13 0.50 0.13 -0.55 8.53 8.75 1a67A12 ASN 33 HA 0.13 0.01 0.36 -0.75 4.76 4.51 1a67A12 ASN 33 HB2 0.04 -0.02 0.07 -0.04 2.88 2.94 1a67A12 ASN 33 HB3 0.07 -0.05 0.12 -0.04 2.79 2.89 1a67A12 ASN 33 HD21 0.03 -0.05 0.04 -0.04 7.03 7.02 1a67A12 ASN 33 HD22 0.03 -0.06 0.01 -0.04 7.74 7.68 1a67A12 ARG 34 H -0.01 0.35 -0.49 -0.55 8.46 7.76 1a67A12 ARG 34 HA -0.02 0.11 0.65 -0.75 4.34 4.33 1a67A12 ARG 34 HB2 -0.02 -0.04 0.03 -0.04 1.90 1.83 1a67A12 ARG 34 HB3 -0.01 -0.03 0.02 -0.04 1.80 1.74 1a67A12 ARG 34 HG2 -0.02 0.04 0.07 -0.04 1.67 1.72 1a67A12 ARG 34 HG3 -0.06 0.12 0.09 -0.04 1.67 1.78 1a67A12 ARG 34 HD2 -0.01 -0.04 -0.00 -0.04 3.22 3.12 1a67A12 ARG 34 HD3 -0.02 -0.08 0.05 -0.04 3.22 3.13 1a67A12 ALA 35 H -0.14 0.29 -0.07 -0.55 8.40 7.93 1a67A12 ALA 35 HA -0.12 0.03 0.47 -0.75 4.34 3.97 1a67A12 ALA 35 HB3 -0.30 -0.02 0.11 -0.04 1.41 1.16 1a67A12 SER 36 H -0.30 0.54 -0.18 -0.55 8.46 7.98 1a67A12 SER 36 HA -0.12 0.07 0.59 -0.75 4.49 4.27 1a67A12 SER 36 HB2 0.02 0.07 -0.05 -0.04 3.95 3.94 1a67A12 SER 36 HB3 -0.14 -0.15 -0.09 -0.04 3.93 3.51 1a67A12 ASN 37 H -0.07 0.09 -0.77 -0.55 8.53 7.23 1a67A12 ASN 37 HA -0.01 0.02 0.37 -0.75 4.76 4.39 1a67A12 ASN 37 HB2 -0.02 0.11 0.07 -0.04 2.88 3.00 1a67A12 ASN 37 HB3 -0.02 -0.07 -0.11 -0.04 2.79 2.55 1a67A12 ASN 37 HD21 -0.00 0.04 0.02 -0.04 7.03 7.05 1a67A12 ASN 37 HD22 0.00 -0.07 -0.05 -0.04 7.74 7.57 1a67A12 ASP 38 H 0.00 -0.04 0.15 -0.55 8.40 7.97 1a67A12 ASP 38 HA 0.03 -0.01 0.38 -0.75 4.63 4.27 1a67A12 ASP 38 HB2 0.05 0.10 0.16 -0.04 2.71 2.98 1a67A12 ASP 38 HB3 0.08 -0.19 0.21 -0.04 2.70 2.76 1a67A12 LYS 39 H 0.10 0.05 0.07 -0.55 8.42 8.10 1a67A12 LYS 39 HA -0.05 0.26 0.82 -0.75 4.32 4.59 1a67A12 LYS 39 HB2 -0.25 -0.04 0.27 -0.04 1.87 1.80 1a67A12 LYS 39 HB3 -0.05 0.06 0.06 -0.04 1.79 1.82 1a67A12 LYS 39 HG2 0.06 0.00 0.02 -0.04 1.46 1.50 1a67A12 LYS 39 HG3 0.24 -0.02 0.03 -0.04 1.46 1.67 1a67A12 LYS 39 HD2 0.18 -0.02 0.04 -0.04 1.69 1.85 1a67A12 LYS 39 HD3 0.03 0.02 0.03 -0.04 1.68 1.72 1a67A12 LYS 39 HE2 0.08 -0.00 0.01 -0.04 2.99 3.03 1a67A12 LYS 39 HE3 0.09 -0.00 0.01 -0.04 2.99 3.05 1a67A12 TYR 40 H 0.07 0.37 -0.14 -0.55 8.29 8.04 1a67A12 TYR 40 HA -0.01 0.21 0.15 -0.75 4.56 4.16 1a67A12 TYR 40 HB2 -0.01 -0.11 -0.27 -0.04 3.06 2.63 1a67A12 TYR 40 HB3 -0.02 0.01 -0.07 -0.04 2.98 2.86 1a67A12 TYR 40 HD2 -0.01 -0.19 -0.49 -0.04 7.15 6.42 1a67A12 TYR 40 HE2 -0.00 0.08 0.09 -0.04 6.85 6.97 1a67A12 SER 41 H 0.15 0.34 0.17 -0.55 8.46 8.57 1a67A12 SER 41 HA 0.03 0.09 0.59 -0.75 4.49 4.44 1a67A12 SER 41 HB2 0.02 0.08 0.23 -0.04 3.95 4.24 1a67A12 SER 41 HB3 -0.01 -0.07 0.16 -0.04 3.93 3.96 1a67A12 SER 42 H 0.05 0.16 -0.84 -0.55 8.46 7.28 1a67A12 SER 42 HA 0.09 0.25 0.97 -0.75 4.49 5.04 1a67A12 SER 42 HB2 0.01 0.00 -0.03 -0.04 3.95 3.89 1a67A12 SER 42 HB3 -0.01 -0.05 -0.09 -0.04 3.93 3.74 1a67A12 ARG 43 H 0.20 0.50 0.16 -0.55 8.46 8.77 1a67A12 ARG 43 HA 0.16 -0.08 0.48 -0.75 4.34 4.15 1a67A12 ARG 43 HB2 -0.07 0.02 -0.24 -0.04 1.90 1.56 1a67A12 ARG 43 HB3 -0.05 0.12 -0.25 -0.04 1.80 1.57 1a67A12 ARG 43 HG2 -0.14 -0.08 -0.83 -0.04 1.67 0.58 1a67A12 ARG 43 HG3 0.11 0.07 -0.19 -0.04 1.67 1.62 1a67A12 ARG 43 HD2 -2.05 0.04 -0.33 -0.04 3.22 0.83 1a67A12 ARG 43 HD3 -0.76 0.04 -0.31 -0.04 3.22 2.15 1a67A12 VAL 44 H 0.05 0.04 0.09 -0.55 8.24 7.87 1a67A12 VAL 44 HA 0.19 0.04 0.59 -0.75 4.13 4.19 1a67A12 VAL 44 HB -0.03 0.07 -0.13 -0.04 2.12 1.98 1a67A12 VAL 44 HG13 0.06 -0.02 -0.08 -0.04 0.97 0.89 1a67A12 VAL 44 HG23 -0.30 0.00 -0.03 -0.04 0.95 0.58 1a67A12 VAL 45 H 0.10 0.21 0.26 -0.55 8.24 8.26 1a67A12 VAL 45 HA 0.17 0.20 0.90 -0.75 4.13 4.65 1a67A12 VAL 45 HB -0.01 -0.03 0.24 -0.04 2.12 2.28 1a67A12 VAL 45 HG13 0.07 -0.01 -0.02 -0.04 0.97 0.97 1a67A12 VAL 45 HG23 0.20 -0.04 -0.02 -0.04 0.95 1.05 1a67A12 ARG 46 H 0.00 0.14 0.27 -0.55 8.46 8.31 1a67A12 ARG 46 HA -0.02 0.04 0.41 -0.75 4.34 4.03 1a67A12 ARG 46 HB2 -0.01 0.13 -0.41 -0.04 1.90 1.57 1a67A12 ARG 46 HB3 -0.03 0.03 -0.11 -0.04 1.80 1.65 1a67A12 ARG 46 HG2 -0.03 -0.12 0.15 -0.04 1.67 1.64 1a67A12 ARG 46 HG3 -0.01 0.07 0.17 -0.04 1.67 1.85 1a67A12 ARG 46 HD2 -0.03 0.05 0.00 -0.04 3.22 3.20 1a67A12 ARG 46 HD3 -0.02 -0.03 0.03 -0.04 3.22 3.17 1a67A12 VAL 47 H -0.04 0.15 0.14 -0.55 8.24 7.94 1a67A12 VAL 47 HA -0.10 0.01 0.65 -0.75 4.13 3.93 1a67A12 VAL 47 HB -0.05 0.02 0.11 -0.04 2.12 2.15 1a67A12 VAL 47 HG13 -0.07 -0.03 -0.22 -0.04 0.97 0.62 1a67A12 VAL 47 HG23 -0.12 -0.00 -0.03 -0.04 0.95 0.76 1a67A12 ILE 48 H -0.11 0.33 0.35 -0.55 8.25 8.28 1a67A12 ILE 48 HA -0.06 0.15 0.77 -0.75 4.18 4.29 1a67A12 ILE 48 HB -0.08 -0.01 0.34 -0.04 1.89 2.09 1a67A12 ILE 48 HG12 -0.07 -0.02 -0.03 -0.04 1.49 1.33 1a67A12 ILE 48 HG13 -0.08 0.03 0.08 -0.04 1.21 1.20 1a67A12 ILE 48 HG23 -0.05 -0.02 -0.02 -0.04 0.93 0.80 1a67A12 ILE 48 HD13 -0.07 -0.04 -0.11 -0.04 0.88 0.63 1a67A12 SER 49 H -0.08 0.07 0.25 -0.55 8.46 8.16 1a67A12 SER 49 HA -0.04 0.08 0.32 -0.75 4.49 4.09 1a67A12 SER 49 HB2 -0.04 0.36 -0.02 -0.04 3.95 4.22 1a67A12 SER 49 HB3 -0.04 -0.05 -0.13 -0.04 3.93 3.68 1a67A12 ALA 50 H -0.03 0.25 0.18 -0.55 8.40 8.26 1a67A12 ALA 50 HA -0.02 0.22 0.97 -0.75 4.34 4.75 1a67A12 ALA 50 HB3 -0.03 -0.01 -0.02 -0.04 1.41 1.31 1a67A12 LYS 51 H 0.03 0.55 0.33 -0.55 8.42 8.78 1a67A12 LYS 51 HA 0.03 0.14 1.00 -0.75 4.32 4.74 1a67A12 LYS 51 HB2 0.01 -0.01 0.05 -0.04 1.87 1.87 1a67A12 LYS 51 HB3 0.01 0.11 -0.02 -0.04 1.79 1.85 1a67A12 LYS 51 HG2 -0.00 0.09 -0.43 -0.04 1.46 1.08 1a67A12 LYS 51 HG3 -0.01 -0.04 -0.21 -0.04 1.46 1.16 1a67A12 LYS 51 HD2 -0.01 -0.02 -0.11 -0.04 1.69 1.50 1a67A12 LYS 51 HD3 -0.00 0.08 -0.20 -0.04 1.68 1.52 1a67A12 LYS 51 HE2 -0.00 -0.02 -0.14 -0.04 2.99 2.78 1a67A12 LYS 51 HE3 -0.01 -0.05 -0.07 -0.04 2.99 2.81 1a67A12 ARG 52 H 0.04 0.67 0.26 -0.55 8.46 8.88 1a67A12 ARG 52 HA 0.00 0.31 1.27 -0.75 4.34 5.16 1a67A12 ARG 52 HB2 -0.14 0.02 0.03 -0.04 1.90 1.76 1a67A12 ARG 52 HB3 0.25 -0.14 -0.10 -0.04 1.80 1.77 1a67A12 ARG 52 HG2 0.13 -0.09 -0.23 -0.04 1.67 1.44 1a67A12 ARG 52 HG3 0.03 0.08 0.11 -0.04 1.67 1.85 1a67A12 ARG 52 HD2 -0.00 0.01 -0.04 -0.04 3.22 3.15 1a67A12 ARG 52 HD3 -0.02 -0.03 -0.06 -0.04 3.22 3.07 1a67A12 GLN 53 H -0.11 0.44 0.31 -0.55 8.47 8.57 1a67A12 GLN 53 HA -0.05 0.20 0.90 -0.75 4.36 4.65 1a67A12 GLN 53 HB2 -0.08 -0.02 0.01 -0.04 2.15 2.03 1a67A12 GLN 53 HB3 -0.07 0.07 0.02 -0.04 2.02 2.01 1a67A12 GLN 53 HG2 -0.04 0.05 -0.05 -0.04 2.40 2.33 1a67A12 GLN 53 HG3 -0.04 -0.03 -0.14 -0.04 2.39 2.14 1a67A12 GLN 53 HE21 -0.03 -0.03 -0.07 -0.04 6.97 6.80 1a67A12 GLN 53 HE22 -0.03 0.01 -0.06 -0.04 7.69 7.57 1a67A12 LEU 54 H -0.05 0.22 0.15 -0.55 8.37 8.14 1a67A12 LEU 54 HA -0.09 0.28 1.09 -0.75 4.35 4.88 1a67A12 LEU 54 HB2 -0.06 -0.04 -0.01 -0.04 1.64 1.49 1a67A12 LEU 54 HB3 -0.07 0.01 -0.04 -0.04 1.64 1.50 1a67A12 LEU 54 HG -0.04 -0.04 0.18 -0.04 1.64 1.70 1a67A12 LEU 54 HD13 -0.02 0.00 -0.03 -0.04 0.93 0.84 1a67A12 LEU 54 HD23 -0.04 0.01 0.02 -0.04 0.89 0.84 1a67A12 VAL 55 H -0.03 0.52 -0.09 -0.55 8.24 8.09 1a67A12 VAL 55 HA 0.02 0.11 0.48 -0.75 4.13 3.99 1a67A12 VAL 55 HB 0.08 -0.01 0.10 -0.04 2.12 2.26 1a67A12 VAL 55 HG13 -0.03 0.01 -0.10 -0.04 0.97 0.80 1a67A12 VAL 55 HG23 -0.01 -0.02 -0.27 -0.04 0.95 0.61 1a67A12 SER 56 H 0.02 0.20 -0.02 -0.55 8.46 8.11 1a67A12 SER 56 HA 0.17 0.03 0.38 -0.75 4.49 4.31 1a67A12 SER 56 HB2 0.19 -0.02 -0.34 -0.04 3.95 3.74 1a67A12 SER 56 HB3 0.19 0.02 0.43 -0.04 3.93 4.54 1a67A12 GLY 57 H -0.05 0.41 -0.63 -0.55 8.43 7.61 1a67A12 GLY 57 HA2 -0.83 0.19 0.84 -0.51 4.01 3.70 1a67A12 GLY 57 HA3 -0.59 -0.01 0.28 -0.51 4.01 3.19 1a67A12 ILE 58 H -0.21 0.53 0.31 -0.55 8.25 8.33 1a67A12 ILE 58 HA -0.16 0.32 1.10 -0.75 4.18 4.69 1a67A12 ILE 58 HB -0.39 -0.07 -0.03 -0.04 1.89 1.35 1a67A12 ILE 58 HG12 -0.21 -0.01 -0.13 -0.04 1.49 1.10 1a67A12 ILE 58 HG13 -0.19 0.19 0.20 -0.04 1.21 1.37 1a67A12 ILE 58 HG23 -0.17 0.01 0.01 -0.04 0.93 0.73 1a67A12 ILE 58 HD13 -0.06 -0.02 -0.02 -0.04 0.88 0.74 1a67A12 LYS 59 H -0.26 0.61 0.31 -0.55 8.42 8.53 1a67A12 LYS 59 HA -0.24 0.14 0.99 -0.75 4.32 4.46 1a67A12 LYS 59 HB2 -0.38 -0.03 -0.17 -0.04 1.87 1.25 1a67A12 LYS 59 HB3 -0.21 -0.09 -0.00 -0.04 1.79 1.45 1a67A12 LYS 59 HG2 -0.22 -0.07 -0.07 -0.04 1.46 1.06 1a67A12 LYS 59 HG3 -0.18 0.16 0.20 -0.04 1.46 1.60 1a67A12 LYS 59 HD2 -0.37 -0.02 -0.20 -0.04 1.69 1.06 1a67A12 LYS 59 HD3 -1.11 -0.11 0.03 -0.04 1.68 0.45 1a67A12 LYS 59 HE2 -0.29 0.00 -0.07 -0.04 2.99 2.59 1a67A12 LYS 59 HE3 -0.42 -0.05 -0.08 -0.04 2.99 2.40 1a67A12 TYR 60 H -0.09 0.36 0.20 -0.55 8.29 8.21 1a67A12 TYR 60 HA -0.01 0.31 1.05 -0.75 4.56 5.15 1a67A12 TYR 60 HB2 0.03 -0.13 0.07 -0.04 3.06 2.99 1a67A12 TYR 60 HB3 0.02 0.01 0.00 -0.04 2.98 2.97 1a67A12 TYR 60 HD2 0.03 0.02 -0.16 -0.04 7.15 7.00 1a67A12 TYR 60 HE2 0.03 0.00 -0.12 -0.04 6.85 6.72 1a67A12 ILE 61 H 0.14 0.39 0.29 -0.55 8.25 8.52 1a67A12 ILE 61 HA 0.06 0.42 0.98 -0.75 4.18 4.88 1a67A12 ILE 61 HB 0.00 -0.01 0.02 -0.04 1.89 1.86 1a67A12 ILE 61 HG12 0.00 0.01 -0.15 -0.04 1.49 1.31 1a67A12 ILE 61 HG13 0.03 -0.12 0.40 -0.04 1.21 1.48 1a67A12 ILE 61 HG23 -0.02 -0.02 -0.25 -0.04 0.93 0.60 1a67A12 ILE 61 HD13 -0.01 -0.01 -0.08 -0.04 0.88 0.74 1a67A12 LEU 62 H 0.02 0.48 0.25 -0.55 8.37 8.58 1a67A12 LEU 62 HA -0.07 0.31 1.18 -0.75 4.35 5.01 1a67A12 LEU 62 HB2 -0.11 0.14 0.16 -0.04 1.64 1.79 1a67A12 LEU 62 HB3 -0.04 -0.07 0.03 -0.04 1.64 1.51 1a67A12 LEU 62 HG -0.71 -0.19 -0.06 -0.04 1.64 0.64 1a67A12 LEU 62 HD13 -0.32 0.01 -0.24 -0.04 0.93 0.34 1a67A12 LEU 62 HD23 -0.16 0.00 -0.04 -0.04 0.89 0.65 1a67A12 GLN 63 H -0.12 0.26 0.24 -0.55 8.47 8.31 1a67A12 GLN 63 HA -0.14 0.29 1.14 -0.75 4.36 4.90 1a67A12 GLN 63 HB2 -0.08 -0.03 0.20 -0.04 2.15 2.19 1a67A12 GLN 63 HB3 -0.06 0.06 0.10 -0.04 2.02 2.07 1a67A12 GLN 63 HG2 -0.06 0.01 -0.12 -0.04 2.40 2.20 1a67A12 GLN 63 HG3 -0.07 -0.05 0.12 -0.04 2.39 2.35 1a67A12 GLN 63 HE21 -0.03 -0.00 -0.09 -0.04 6.97 6.80 1a67A12 GLN 63 HE22 -0.03 0.03 -0.06 -0.04 7.69 7.59 1a67A12 VAL 64 H -0.27 0.45 0.29 -0.55 8.24 8.16 1a67A12 VAL 64 HA -0.16 0.10 0.89 -0.75 4.13 4.21 1a67A12 VAL 64 HB -0.12 -0.00 -0.03 -0.04 2.12 1.93 1a67A12 VAL 64 HG13 -1.17 -0.03 -0.16 -0.04 0.97 -0.43 1a67A12 VAL 64 HG23 0.07 0.00 -0.14 -0.04 0.95 0.84 1a67A12 GLU 65 H -0.05 0.35 0.21 -0.55 8.60 8.57 1a67A12 GLU 65 HA -0.04 0.15 1.04 -0.75 4.29 4.69 1a67A12 GLU 65 HB2 -0.10 0.04 0.03 -0.04 2.09 2.01 1a67A12 GLU 65 HB3 -0.08 -0.01 0.28 -0.04 1.99 2.14 1a67A12 GLU 65 HG2 -0.26 -0.03 -0.01 -0.04 2.34 2.01 1a67A12 GLU 65 HG3 -0.18 0.06 -0.20 -0.04 2.34 1.98 1a67A12 ILE 66 H 0.07 0.43 0.23 -0.55 8.25 8.43 1a67A12 ILE 66 HA 0.20 0.03 0.98 -0.75 4.18 4.63 1a67A12 ILE 66 HB 0.23 0.07 -0.10 -0.04 1.89 2.05 1a67A12 ILE 66 HG12 0.14 -0.11 -0.05 -0.04 1.49 1.42 1a67A12 ILE 66 HG13 0.13 0.18 0.03 -0.04 1.21 1.52 1a67A12 ILE 66 HG23 0.33 -0.05 -0.13 -0.04 0.93 1.04 1a67A12 ILE 66 HD13 0.20 -0.02 -0.15 -0.04 0.88 0.86 1a67A12 GLY 67 H 0.40 0.60 0.31 -0.55 8.43 9.20 1a67A12 GLY 67 HA2 0.34 0.03 0.87 -0.51 4.01 4.74 1a67A12 GLY 67 HA3 0.64 0.06 0.32 -0.51 4.01 4.51 1a67A12 ARG 68 H 0.31 0.05 0.16 -0.55 8.46 8.42 1a67A12 ARG 68 HA 0.14 0.25 0.93 -0.75 4.34 4.91 1a67A12 ARG 68 HB2 0.11 0.06 0.13 -0.04 1.90 2.16 1a67A12 ARG 68 HB3 0.06 0.17 0.33 -0.04 1.80 2.32 1a67A12 ARG 68 HG2 0.12 -0.17 0.09 -0.04 1.67 1.67 1a67A12 ARG 68 HG3 0.06 -0.01 0.06 -0.04 1.67 1.74 1a67A12 ARG 68 HD2 0.09 0.29 -0.00 -0.04 3.22 3.55 1a67A12 ARG 68 HD3 0.13 -0.13 -0.35 -0.04 3.22 2.82 1a67A12 THR 69 H 0.05 0.19 0.07 -0.55 8.28 8.05 1a67A12 THR 69 HA 0.06 0.05 0.34 -0.75 4.39 4.09 1a67A12 THR 69 HB -0.42 0.21 -0.62 -0.04 4.32 3.45 1a67A12 THR 69 HG23 -0.08 -0.05 -0.32 -0.04 1.22 0.73 1a67A12 THR 70 H 0.05 0.46 0.19 -0.55 8.28 8.43 1a67A12 THR 70 HA 0.12 0.14 0.73 -0.75 4.39 4.63 1a67A12 THR 70 HB 0.09 0.02 0.26 -0.04 4.32 4.64 1a67A12 THR 70 HG23 0.20 0.01 0.00 -0.04 1.22 1.39 1a67A12 CYS 71 H 0.10 0.13 -0.47 -0.55 8.50 7.71 1a67A12 CYS 71 HA 0.09 0.20 0.74 -0.75 4.58 4.86 1a67A12 CYS 71 HB2 -0.07 0.08 -0.16 -0.04 2.97 2.78 1a67A12 CYS 71 HB3 -0.05 0.04 0.04 -0.04 2.97 2.96 1a67A12 PRO 72 HA -0.28 0.04 0.07 -0.51 4.44 3.76 1a67A12 PRO 72 HB2 -0.19 -0.03 0.19 -0.04 2.28 2.21 1a67A12 PRO 72 HB3 -0.44 0.18 0.20 -0.04 2.02 1.92 1a67A12 PRO 72 HG2 -0.19 -0.04 0.10 -0.04 2.03 1.86 1a67A12 PRO 72 HG3 -0.37 0.02 0.13 -0.04 2.03 1.78 1a67A12 PRO 72 HD2 -0.20 0.04 0.13 -0.04 3.68 3.61 1a67A12 PRO 72 HD3 -0.73 0.13 0.23 -0.04 3.65 3.24 1a67A12 LYS 73 H -0.07 0.49 0.12 -0.55 8.42 8.41 1a67A12 LYS 73 HA 0.01 0.00 0.45 -0.75 4.32 4.03 1a67A12 LYS 73 HB2 0.01 0.04 -0.48 -0.04 1.87 1.41 1a67A12 LYS 73 HB3 -0.05 -0.01 0.18 -0.04 1.79 1.88 1a67A12 LYS 73 HG2 -0.04 -0.28 0.16 -0.04 1.46 1.27 1a67A12 LYS 73 HG3 0.06 0.05 -0.03 -0.04 1.46 1.49 1a67A12 LYS 73 HD2 -0.08 0.03 -0.03 -0.04 1.69 1.56 1a67A12 LYS 73 HD3 -0.21 -0.04 -0.04 -0.04 1.68 1.35 1a67A12 LYS 73 HE2 -0.31 -0.03 -0.07 -0.04 2.99 2.54 1a67A12 LYS 73 HE3 0.00 0.05 -0.10 -0.04 2.99 2.90 1a67A12 SER 74 H -0.04 0.07 0.02 -0.55 8.46 7.96 1a67A12 SER 74 HA -0.06 0.20 0.69 -0.75 4.49 4.56 1a67A12 SER 74 HB2 -0.02 0.02 0.13 -0.04 3.95 4.03 1a67A12 SER 74 HB3 -0.09 -0.01 -0.15 -0.04 3.93 3.64 1a67A12 SER 75 H -0.05 0.24 -0.34 -0.55 8.46 7.77 1a67A12 SER 75 HA -0.03 0.22 0.80 -0.75 4.49 4.72 1a67A12 SER 75 HB2 -0.06 -0.08 -0.00 -0.04 3.95 3.76 1a67A12 SER 75 HB3 -0.04 0.04 0.14 -0.04 3.93 4.03 1a67A12 GLY 76 H -0.03 0.25 -0.55 -0.55 8.43 7.56 1a67A12 GLY 76 HA2 -0.02 0.04 0.26 -0.51 4.01 3.78 1a67A12 GLY 76 HA3 -0.02 0.05 0.64 -0.51 4.01 4.17 1a67A12 ASP 77 H -0.02 0.10 -0.00 -0.55 8.40 7.93 1a67A12 ASP 77 HA -0.02 0.01 0.30 -0.75 4.63 4.17 1a67A12 ASP 77 HB2 -0.03 -0.00 -0.42 -0.04 2.71 2.22 1a67A12 ASP 77 HB3 -0.01 0.21 0.07 -0.04 2.70 2.93 1a67A12 LEU 78 H -0.00 0.07 0.03 -0.55 8.37 7.92 1a67A12 LEU 78 HA 0.00 0.26 0.70 -0.75 4.35 4.56 1a67A12 LEU 78 HB2 0.00 -0.03 0.09 -0.04 1.64 1.66 1a67A12 LEU 78 HB3 0.00 0.03 0.15 -0.04 1.64 1.78 1a67A12 LEU 78 HG -0.00 -0.22 -0.66 -0.04 1.64 0.71 1a67A12 LEU 78 HD13 0.00 0.00 -0.05 -0.04 0.93 0.84 1a67A12 LEU 78 HD23 -0.00 0.04 -0.09 -0.04 0.89 0.80 1a67A12 GLN 79 H 0.00 0.15 -0.19 -0.55 8.47 7.89 1a67A12 GLN 79 HA 0.01 0.17 0.56 -0.75 4.36 4.34 1a67A12 GLN 79 HB2 0.01 -0.10 -0.11 -0.04 2.15 1.92 1a67A12 GLN 79 HB3 0.01 -0.11 0.16 -0.04 2.02 2.05 1a67A12 GLN 79 HG2 0.01 0.21 0.30 -0.04 2.40 2.89 1a67A12 GLN 79 HG3 0.01 -0.02 -0.02 -0.04 2.39 2.32 1a67A12 GLN 79 HE21 0.01 0.04 -0.03 -0.04 6.97 6.95 1a67A12 GLN 79 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 1a67A12 SER 80 H 0.01 -0.03 0.13 -0.55 8.46 8.02 1a67A12 SER 80 HA 0.02 0.16 0.58 -0.75 4.49 4.48 1a67A12 SER 80 HB2 0.03 0.08 0.03 -0.04 3.95 4.05 1a67A12 SER 80 HB3 0.02 0.13 -0.04 -0.04 3.93 4.00 1a67A12 CYS 81 H 0.02 -0.05 0.15 -0.55 8.50 8.07 1a67A12 CYS 81 HA 0.02 0.00 0.35 -0.75 4.58 4.19 1a67A12 CYS 81 HB2 -0.03 0.25 -0.42 -0.04 2.97 2.73 1a67A12 CYS 81 HB3 -0.06 -0.02 -0.01 -0.04 2.97 2.83 1a67A12 GLU 82 H 0.00 0.13 0.15 -0.55 8.60 8.33 1a67A12 GLU 82 HA 0.09 0.25 0.68 -0.75 4.29 4.56 1a67A12 GLU 82 HB2 0.04 -0.07 0.01 -0.04 2.09 2.03 1a67A12 GLU 82 HB3 0.07 0.00 -0.00 -0.04 1.99 2.02 1a67A12 GLU 82 HG2 0.03 -0.20 -0.87 -0.04 2.34 1.25 1a67A12 GLU 82 HG3 0.03 -0.02 -0.14 -0.04 2.34 2.17 1a67A12 PHE 83 H 0.40 0.22 0.06 -0.55 8.34 8.47 1a67A12 PHE 83 HA 0.07 0.14 0.68 -0.75 4.62 4.75 1a67A12 PHE 83 HB2 -0.13 -0.01 0.02 -0.04 3.15 2.98 1a67A12 PHE 83 HB3 -0.08 -0.01 0.17 -0.04 3.06 3.10 1a67A12 PHE 83 HD2 0.11 -0.09 -0.02 -0.04 7.28 7.23 1a67A12 PHE 83 HE2 0.19 0.00 -0.09 -0.04 7.38 7.43 1a67A12 PHE 83 HZ 0.14 0.02 -0.11 -0.04 7.32 7.33 1a67A12 HIS 84 H 0.12 -0.17 -0.98 -0.55 8.41 6.85 1a67A12 HIS 84 HA 0.03 -0.10 0.27 -0.75 4.63 4.07 1a67A12 HIS 84 HB2 0.03 -0.10 -0.36 -0.04 3.26 2.79 1a67A12 HIS 84 HB3 0.04 0.31 0.22 -0.04 3.20 3.72 1a67A12 HIS 84 HD2 0.01 0.06 -0.16 -0.04 6.97 6.83 1a67A12 HIS 84 HE1 -0.01 0.01 0.01 -0.04 7.75 7.72 1a67A12 ASP 85 H -0.67 0.06 0.09 -0.55 8.40 7.34 1a67A12 ASP 85 HA -0.13 -0.03 0.28 -0.75 4.63 4.00 1a67A12 ASP 85 HB2 0.13 -0.11 -0.20 -0.04 2.71 2.48 1a67A12 ASP 85 HB3 -0.00 0.19 0.40 -0.04 2.70 3.25 1a67A12 GLU 86 H -0.12 -0.14 -0.22 -0.55 8.60 7.58 1a67A12 GLU 86 HA -0.03 -0.01 0.24 -0.75 4.29 3.73 1a67A12 GLU 86 HB2 -0.05 0.07 -0.61 -0.04 2.09 1.46 1a67A12 GLU 86 HB3 -0.03 -0.16 -0.00 -0.04 1.99 1.76 1a67A12 GLU 86 HG2 -0.02 -0.00 0.03 -0.04 2.34 2.30 1a67A12 GLU 86 HG3 -0.04 -0.02 0.04 -0.04 2.34 2.28 1a67A12 PRO 87 HA -0.03 0.16 0.46 -0.51 4.44 4.53 1a67A12 PRO 87 HB2 0.01 0.09 0.01 -0.04 2.28 2.35 1a67A12 PRO 87 HB3 0.03 0.05 0.06 -0.04 2.02 2.12 1a67A12 PRO 87 HG2 0.00 0.02 0.14 -0.04 2.03 2.15 1a67A12 PRO 87 HG3 0.02 0.08 0.08 -0.04 2.03 2.17 1a67A12 PRO 87 HD2 -0.01 0.09 0.20 -0.04 3.68 3.92 1a67A12 PRO 87 HD3 -0.00 0.10 0.16 -0.04 3.65 3.87 1a67A12 GLU 88 H -0.01 0.09 0.09 -0.55 8.60 8.22 1a67A12 GLU 88 HA -0.00 0.09 0.41 -0.75 4.29 4.03 1a67A12 GLU 88 HB2 -0.01 -0.07 0.15 -0.04 2.09 2.12 1a67A12 GLU 88 HB3 -0.01 0.06 -0.05 -0.04 1.99 1.95 1a67A12 GLU 88 HG2 0.00 0.05 0.09 -0.04 2.34 2.43 1a67A12 GLU 88 HG3 0.00 -0.03 0.06 -0.04 2.34 2.33 1a67A12 MET 89 H -0.03 -0.02 -0.36 -0.55 8.47 7.51 1a67A12 MET 89 HA -0.02 0.17 0.76 -0.75 4.52 4.68 1a67A12 MET 89 HB2 -0.03 0.12 0.06 -0.04 2.15 2.27 1a67A12 MET 89 HB3 -0.02 -0.03 0.12 -0.04 2.03 2.06 1a67A12 MET 89 HG2 -0.01 0.03 -0.19 -0.04 2.63 2.42 1a67A12 MET 89 HG3 -0.02 -0.12 -0.06 -0.04 2.56 2.32 1a67A12 MET 89 HE3 -0.01 -0.01 -0.04 -0.04 2.10 2.00 1a67A12 ALA 90 H -0.06 0.24 -0.75 -0.55 8.40 7.28 1a67A12 ALA 90 HA -0.09 0.09 0.52 -0.75 4.34 4.11 1a67A12 ALA 90 HB3 -0.27 -0.02 0.09 -0.04 1.41 1.16 1a67A12 LYS 91 H -0.16 0.13 0.10 -0.55 8.42 7.93 1a67A12 LYS 91 HA -0.06 0.16 0.67 -0.75 4.32 4.33 1a67A12 LYS 91 HB2 -0.03 -0.02 0.23 -0.04 1.87 2.02 1a67A12 LYS 91 HB3 0.00 -0.01 0.25 -0.04 1.79 1.99 1a67A12 LYS 91 HG2 -0.01 0.05 -0.03 -0.04 1.46 1.43 1a67A12 LYS 91 HG3 -0.01 0.07 0.08 -0.04 1.46 1.55 1a67A12 LYS 91 HD2 0.02 -0.04 0.07 -0.04 1.69 1.71 1a67A12 LYS 91 HD3 0.02 -0.01 0.03 -0.04 1.68 1.68 1a67A12 LYS 91 HE2 0.06 -0.03 0.01 -0.04 2.99 2.98 1a67A12 LYS 91 HE3 0.06 0.09 0.03 -0.04 2.99 3.13 1a67A12 TYR 92 H 0.03 0.17 0.24 -0.55 8.29 8.18 1a67A12 TYR 92 HA -0.01 -0.06 0.40 -0.75 4.56 4.15 1a67A12 TYR 92 HB2 -0.05 0.04 -0.32 -0.04 3.06 2.68 1a67A12 TYR 92 HB3 -0.05 -0.12 0.02 -0.04 2.98 2.78 1a67A12 TYR 92 HD2 -0.15 -0.08 0.02 -0.04 7.15 6.90 1a67A12 TYR 92 HE2 -1.25 -0.02 -0.03 -0.04 6.85 5.51 1a67A12 THR 93 H 0.19 0.32 0.15 -0.55 8.28 8.40 1a67A12 THR 93 HA 0.08 -0.06 0.72 -0.75 4.39 4.38 1a67A12 THR 93 HB 0.10 -0.07 -0.01 -0.04 4.32 4.30 1a67A12 THR 93 HG23 0.07 -0.04 0.07 -0.04 1.22 1.28 1a67A12 THR 94 H 0.04 0.02 0.19 -0.55 8.28 7.98 1a67A12 THR 94 HA 0.01 0.20 0.93 -0.75 4.39 4.77 1a67A12 THR 94 HB -0.01 0.02 0.11 -0.04 4.32 4.40 1a67A12 THR 94 HG23 0.01 -0.05 0.00 -0.04 1.22 1.15 1a67A12 CYS 95 H 0.00 0.68 0.44 -0.55 8.50 9.07 1a67A12 CYS 95 HA 0.07 0.08 0.72 -0.75 4.58 4.70 1a67A12 CYS 95 HB2 0.14 0.07 -0.29 -0.04 2.97 2.85 1a67A12 CYS 95 HB3 0.21 -0.06 -0.10 -0.04 2.97 2.99 1a67A12 THR 96 H 0.12 0.26 -0.18 -0.55 8.28 7.94 1a67A12 THR 96 HA -0.10 0.30 1.22 -0.75 4.39 5.06 1a67A12 THR 96 HB 0.03 -0.03 0.20 -0.04 4.32 4.47 1a67A12 THR 96 HG23 -0.02 -0.00 -0.23 -0.04 1.22 0.93 1a67A12 PHE 97 H -0.20 0.32 0.30 -0.55 8.34 8.19 1a67A12 PHE 97 HA -0.00 0.18 0.70 -0.75 4.62 4.74 1a67A12 PHE 97 HB2 0.02 -0.09 0.06 -0.04 3.15 3.09 1a67A12 PHE 97 HB3 0.01 0.03 0.04 -0.04 3.06 3.10 1a67A12 PHE 97 HD2 0.03 -0.06 -0.16 -0.04 7.28 7.05 1a67A12 PHE 97 HE2 0.05 0.00 -0.14 -0.04 7.38 7.25 1a67A12 PHE 97 HZ 0.11 0.01 -0.13 -0.04 7.32 7.27 1a67A12 VAL 98 H 0.09 0.30 0.27 -0.55 8.24 8.35 1a67A12 VAL 98 HA 0.06 0.44 1.11 -0.75 4.13 4.99 1a67A12 VAL 98 HB -0.02 -0.12 0.23 -0.04 2.12 2.17 1a67A12 VAL 98 HG13 -0.10 0.02 -0.03 -0.04 0.97 0.83 1a67A12 VAL 98 HG23 0.01 0.05 -0.08 -0.04 0.95 0.88 1a67A12 VAL 99 H 0.12 0.35 0.21 -0.55 8.24 8.37 1a67A12 VAL 99 HA 0.01 0.13 1.01 -0.75 4.13 4.53 1a67A12 VAL 99 HB 0.44 -0.10 0.06 -0.04 2.12 2.48 1a67A12 VAL 99 HG13 0.22 0.11 0.21 -0.04 0.97 1.48 1a67A12 VAL 99 HG23 0.16 -0.00 -0.13 -0.04 0.95 0.93 1a67A12 TYR 100 H 0.17 0.62 0.38 -0.55 8.29 8.90 1a67A12 TYR 100 HA -0.07 0.30 1.04 -0.75 4.56 5.07 1a67A12 TYR 100 HB2 -0.02 -0.04 -0.13 -0.04 3.06 2.83 1a67A12 TYR 100 HB3 0.03 -0.24 0.07 -0.04 2.98 2.80 1a67A12 TYR 100 HD2 -0.04 0.07 0.08 -0.04 7.15 7.21 1a67A12 TYR 100 HE2 -0.04 -0.01 -0.15 -0.04 6.85 6.61 1a67A12 SER 101 H 0.22 0.70 0.24 -0.55 8.46 9.07 1a67A12 SER 101 HA 0.09 0.09 0.76 -0.75 4.49 4.68 1a67A12 SER 101 HB2 0.24 0.02 -0.22 -0.04 3.95 3.96 1a67A12 SER 101 HB3 0.03 -0.02 0.02 -0.04 3.93 3.93 1a67A12 ILE 102 H 0.02 0.60 -0.05 -0.55 8.25 8.27 1a67A12 ILE 102 HA -0.16 0.11 0.65 -0.75 4.18 4.03 1a67A12 ILE 102 HB 0.26 -0.03 0.02 -0.04 1.89 2.09 1a67A12 ILE 102 HG12 -0.28 0.10 -0.41 -0.04 1.49 0.86 1a67A12 ILE 102 HG13 -0.23 -0.13 -0.62 -0.04 1.21 0.18 1a67A12 ILE 102 HG23 -1.61 0.00 0.06 -0.04 0.93 -0.66 1a67A12 ILE 102 HD13 -0.38 0.05 -0.16 -0.04 0.88 0.35 1a67A12 PRO 103 HA 0.14 0.12 0.66 -0.51 4.44 4.85 1a67A12 PRO 103 HB2 0.10 0.08 0.06 -0.04 2.28 2.48 1a67A12 PRO 103 HB3 0.08 0.05 0.13 -0.04 2.02 2.24 1a67A12 PRO 103 HG2 0.08 0.08 0.03 -0.04 2.03 2.18 1a67A12 PRO 103 HG3 0.06 0.04 0.06 -0.04 2.03 2.14 1a67A12 PRO 103 HD2 0.01 0.11 0.21 -0.04 3.68 3.97 1a67A12 PRO 103 HD3 0.01 0.14 0.09 -0.04 3.65 3.85 1a67A12 TRP 104 H 0.46 0.09 -0.16 -0.55 7.97 7.82 1a67A12 TRP 104 HA -0.01 0.14 0.51 -0.75 4.62 4.51 1a67A12 TRP 104 HB2 -0.00 0.04 0.13 -0.04 3.23 3.36 1a67A12 TRP 104 HB3 -0.00 -0.04 0.10 -0.04 3.23 3.24 1a67A12 TRP 104 HD1 -0.00 -0.01 0.00 -0.04 7.22 7.17 1a67A12 TRP 104 HE1 -0.01 0.01 -0.01 -0.04 10.20 10.15 1a67A12 TRP 104 HE3 -0.04 -0.39 -0.27 -0.04 7.59 6.85 1a67A12 TRP 104 HZ2 -0.02 -0.02 -0.08 -0.04 7.44 7.28 1a67A12 TRP 104 HZ3 -0.11 0.03 -0.25 -0.04 7.13 6.76 1a67A12 TRP 104 HH2 -0.07 0.00 -0.18 -0.04 7.19 6.91 1a67A12 LEU 105 H 0.53 0.00 -0.44 -0.55 8.37 7.92 1a67A12 LEU 105 HA -0.44 0.19 0.59 -0.75 4.35 3.94 1a67A12 LEU 105 HB2 -2.72 -0.05 -0.16 -0.04 1.64 -1.34 1a67A12 LEU 105 HB3 -0.89 0.02 0.12 -0.04 1.64 0.85 1a67A12 LEU 105 HG -3.00 -0.08 -0.72 -0.04 1.64 -2.19 1a67A12 LEU 105 HD13 -1.28 -0.01 -0.07 -0.04 0.93 -0.47 1a67A12 LEU 105 HD23 -0.57 -0.01 0.12 -0.04 0.89 0.38 1a67A12 ASN 106 H 0.09 0.02 -0.10 -0.55 8.53 7.99 1a67A12 ASN 106 HA 0.04 -0.01 0.37 -0.75 4.76 4.40 1a67A12 ASN 106 HB2 -0.05 -0.05 -0.18 -0.04 2.88 2.56 1a67A12 ASN 106 HB3 -0.06 0.26 0.56 -0.04 2.79 3.50 1a67A12 ASN 106 HD21 0.01 -0.03 -0.03 -0.04 7.03 6.94 1a67A12 ASN 106 HD22 -0.00 0.01 0.12 -0.04 7.74 7.82 1a67A12 GLN 107 H 0.13 0.29 0.30 -0.55 8.47 8.64 1a67A12 GLN 107 HA 0.02 0.13 0.60 -0.75 4.36 4.35 1a67A12 GLN 107 HB2 0.25 0.03 -0.45 -0.04 2.15 1.94 1a67A12 GLN 107 HB3 -0.02 -0.14 -0.13 -0.04 2.02 1.68 1a67A12 GLN 107 HG2 -0.43 -0.03 -0.08 -0.04 2.40 1.82 1a67A12 GLN 107 HG3 -0.17 -0.20 0.05 -0.04 2.39 2.02 1a67A12 GLN 107 HE21 0.05 -0.08 -0.09 -0.04 6.97 6.82 1a67A12 GLN 107 HE22 -0.00 0.03 -0.02 -0.04 7.69 7.65 1a67A12 ILE 108 H -0.01 0.20 -0.05 -0.55 8.25 7.84 1a67A12 ILE 108 HA 0.10 0.12 0.22 -0.75 4.18 3.86 1a67A12 ILE 108 HB 0.08 0.08 -0.41 -0.04 1.89 1.61 1a67A12 ILE 108 HG12 0.09 -0.24 0.36 -0.04 1.49 1.67 1a67A12 ILE 108 HG13 0.10 -0.04 0.12 -0.04 1.21 1.35 1a67A12 ILE 108 HG23 0.15 0.00 -0.09 -0.04 0.93 0.95 1a67A12 ILE 108 HD13 0.20 -0.02 0.27 -0.04 0.88 1.30 1a67A12 LYS 109 H 0.22 0.33 0.30 -0.55 8.42 8.72 1a67A12 LYS 109 HA 0.39 0.22 0.71 -0.75 4.32 4.88 1a67A12 LYS 109 HB2 0.17 -0.07 -0.12 -0.04 1.87 1.81 1a67A12 LYS 109 HB3 0.05 -0.06 0.06 -0.04 1.79 1.81 1a67A12 LYS 109 HG2 0.20 0.10 0.20 -0.04 1.46 1.92 1a67A12 LYS 109 HG3 0.11 -0.03 -0.14 -0.04 1.46 1.36 1a67A12 LYS 109 HD2 0.09 -0.00 -0.03 -0.04 1.69 1.71 1a67A12 LYS 109 HD3 0.07 -0.01 0.02 -0.04 1.68 1.72 1a67A12 LYS 109 HE2 0.10 0.03 0.02 -0.04 2.99 3.11 1a67A12 LYS 109 HE3 0.07 0.01 -0.00 -0.04 2.99 3.02 1a67A12 LEU 110 H -0.31 0.25 0.04 -0.55 8.37 7.81 1a67A12 LEU 110 HA -0.37 0.10 0.98 -0.75 4.35 4.30 1a67A12 LEU 110 HB2 -2.78 -0.01 -0.10 -0.04 1.64 -1.29 1a67A12 LEU 110 HB3 -1.16 0.04 0.15 -0.04 1.64 0.62 1a67A12 LEU 110 HG -0.33 0.01 -0.14 -0.04 1.64 1.14 1a67A12 LEU 110 HD13 -0.20 0.02 -0.06 -0.04 0.93 0.65 1a67A12 LEU 110 HD23 -0.16 -0.07 -0.24 -0.04 0.89 0.38 1a67A12 LEU 111 H -0.10 0.18 0.09 -0.55 8.37 7.99 1a67A12 LEU 111 HA -0.05 -0.01 0.37 -0.75 4.35 3.90 1a67A12 LEU 111 HB2 -0.09 0.07 0.13 -0.04 1.64 1.71 1a67A12 LEU 111 HB3 -0.06 -0.05 0.20 -0.04 1.64 1.69 1a67A12 LEU 111 HG -0.08 0.00 -0.01 -0.04 1.64 1.51 1a67A12 LEU 111 HD13 -0.03 -0.00 -0.02 -0.04 0.93 0.83 1a67A12 LEU 111 HD23 -0.09 -0.01 -0.03 -0.04 0.89 0.73 1a67A12 GLU 112 H -0.07 0.20 0.11 -0.55 8.60 8.30 1a67A12 GLU 112 HA -0.09 0.09 0.28 -0.75 4.29 3.82 1a67A12 GLU 112 HB2 -0.03 -0.16 0.12 -0.04 2.09 1.98 1a67A12 GLU 112 HB3 -0.04 0.22 0.40 -0.04 1.99 2.53 1a67A12 GLU 112 HG2 -0.03 0.16 -0.43 -0.04 2.34 1.99 1a67A12 GLU 112 HG3 -0.03 -0.17 -0.49 -0.04 2.34 1.62 1a67A12 SER 113 H -0.04 0.22 0.09 -0.55 8.46 8.19 1a67A12 SER 113 HA 0.11 0.14 0.80 -0.75 4.49 4.79 1a67A12 SER 113 HB2 0.06 -0.03 -0.05 -0.04 3.95 3.89 1a67A12 SER 113 HB3 -0.11 0.02 0.02 -0.04 3.93 3.83 1a67A12 LYS 114 H 0.10 0.61 0.12 -0.55 8.42 8.69 1a67A12 LYS 114 HA 0.03 0.09 0.48 -0.75 4.32 4.17 1a67A12 LYS 114 HB2 0.04 0.14 0.30 -0.04 1.87 2.32 1a67A12 LYS 114 HB3 0.02 -0.03 0.08 -0.04 1.79 1.82 1a67A12 LYS 114 HG2 0.01 -0.01 -0.06 -0.04 1.46 1.36 1a67A12 LYS 114 HG3 0.02 0.05 -0.01 -0.04 1.46 1.48 1a67A12 LYS 114 HD2 -0.00 0.02 -0.02 -0.04 1.69 1.64 1a67A12 LYS 114 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.60 1a67A12 LYS 114 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.90 1a67A12 LYS 114 HE3 -0.00 -0.00 -0.04 -0.04 2.99 2.90 1a67A12 CYS 115 H 0.04 0.44 0.33 -0.55 8.50 8.76 1a67A12 CYS 115 HA 0.05 0.14 0.99 -0.75 4.58 5.00 1a67A12 CYS 115 HB2 0.05 -0.01 -0.03 -0.04 2.97 2.94 1a67A12 CYS 115 HB3 0.08 0.22 0.30 -0.04 2.97 3.53 1a67A12 GLN 116 H 0.03 0.31 0.11 -0.55 8.47 8.37 1a67A12 GLN 116 HA 0.02 0.10 0.26 -0.75 4.36 3.99 1a67A12 GLN 116 HB2 0.01 -0.01 0.09 -0.04 2.15 2.20 1a67A12 GLN 116 HB3 0.02 0.24 -0.23 -0.04 2.02 2.00 1a67A12 GLN 116 HG2 0.01 -0.04 -0.12 -0.04 2.40 2.22 1a67A12 GLN 116 HG3 0.01 0.00 -0.02 -0.04 2.39 2.34 1a67A12 GLN 116 HE21 0.01 -0.01 -0.04 -0.04 6.97 6.89 1a67A12 GLN 116 HE22 0.00 -0.01 -0.06 -0.04 7.69 7.59