============================================================================= 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 -9.395 -4.391 -5.797 -99.200 -91.000 TYR 24 0.840 4.974 -0.716 -6.208 -99.200 -91.000 TYR 32 0.840 12.880 11.016 -10.227 -99.200 -91.000 TYR 52 0.840 -8.586 -6.187 5.511 -99.200 -91.000 PHE 75 1.000 14.305 3.744 -0.402 -99.200 -91.000 HIS 76 0.900 18.484 12.167 -4.121 -99.200 -91.000 TYR 84 0.840 13.448 7.461 1.957 -99.200 -91.000 PHE 89 1.000 -1.708 1.163 0.227 -99.200 -91.000 TYR 92 0.840 -16.369 -2.747 1.979 -99.200 -91.000 TRP 96 1.040 -21.553 -10.949 5.121 -99.200 -91.000 TRP6 96 1.020 -21.149 -9.158 3.563 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a67A10 GLY 9 HA2 -0.01 -0.03 0.21 -0.51 4.01 3.67 1a67A10 GLY 9 HA3 -0.01 -0.04 0.16 -0.51 4.01 3.62 1a67A10 ALA 10 H -0.02 0.28 0.15 -0.55 8.40 8.26 1a67A10 ALA 10 HA -0.01 0.17 0.86 -0.75 4.34 4.60 1a67A10 ALA 10 HB3 -0.01 0.01 -0.02 -0.04 1.41 1.34 1a67A10 PRO 11 HA -0.03 0.15 0.66 -0.51 4.44 4.71 1a67A10 PRO 11 HB2 -0.02 0.00 -0.03 -0.04 2.28 2.19 1a67A10 PRO 11 HB3 -0.02 -0.01 0.03 -0.04 2.02 1.97 1a67A10 PRO 11 HG2 -0.02 0.02 0.12 -0.04 2.03 2.10 1a67A10 PRO 11 HG3 -0.02 0.02 0.07 -0.04 2.03 2.06 1a67A10 PRO 11 HD2 -0.02 0.09 0.23 -0.04 3.68 3.94 1a67A10 PRO 11 HD3 -0.02 0.17 0.23 -0.04 3.65 3.99 1a67A10 VAL 12 H -0.02 0.41 0.38 -0.55 8.24 8.46 1a67A10 VAL 12 HA -0.02 0.18 0.92 -0.75 4.13 4.46 1a67A10 VAL 12 HB -0.02 0.01 0.13 -0.04 2.12 2.20 1a67A10 VAL 12 HG13 -0.02 0.03 -0.12 -0.04 0.97 0.82 1a67A10 VAL 12 HG23 -0.02 0.03 0.01 -0.04 0.95 0.92 1a67A10 PRO 13 HA -0.04 0.12 0.57 -0.51 4.44 4.59 1a67A10 PRO 13 HB2 -0.04 0.04 0.02 -0.04 2.28 2.26 1a67A10 PRO 13 HB3 -0.03 0.05 0.16 -0.04 2.02 2.16 1a67A10 PRO 13 HG2 -0.03 -0.00 0.03 -0.04 2.03 1.99 1a67A10 PRO 13 HG3 -0.02 0.05 0.09 -0.04 2.03 2.11 1a67A10 PRO 13 HD2 -0.02 0.09 0.23 -0.04 3.68 3.93 1a67A10 PRO 13 HD3 -0.02 0.19 0.24 -0.04 3.65 4.02 1a67A10 VAL 14 H -0.06 0.25 0.13 -0.55 8.24 8.01 1a67A10 VAL 14 HA -0.07 0.16 0.84 -0.75 4.13 4.31 1a67A10 VAL 14 HB -0.17 -0.02 -0.11 -0.04 2.12 1.78 1a67A10 VAL 14 HG13 -0.35 0.02 -0.07 -0.04 0.97 0.53 1a67A10 VAL 14 HG23 -0.10 0.04 -0.44 -0.04 0.95 0.40 1a67A10 ASP 15 H -0.07 0.14 0.12 -0.55 8.40 8.04 1a67A10 ASP 15 HA -0.05 0.19 0.68 -0.75 4.63 4.69 1a67A10 ASP 15 HB2 -0.03 -0.07 0.01 -0.04 2.71 2.57 1a67A10 ASP 15 HB3 -0.03 0.12 0.04 -0.04 2.70 2.78 1a67A10 GLU 16 H -0.05 0.24 0.12 -0.55 8.60 8.36 1a67A10 GLU 16 HA -0.07 0.13 0.54 -0.75 4.29 4.14 1a67A10 GLU 16 HB2 -0.04 0.03 0.19 -0.04 2.09 2.24 1a67A10 GLU 16 HB3 -0.05 0.03 0.07 -0.04 1.99 1.99 1a67A10 GLU 16 HG2 -0.03 0.05 0.03 -0.04 2.34 2.34 1a67A10 GLU 16 HG3 -0.04 -0.01 0.11 -0.04 2.34 2.36 1a67A10 ASN 17 H -0.04 0.02 -0.80 -0.55 8.53 7.16 1a67A10 ASN 17 HA -0.02 0.26 0.81 -0.75 4.76 5.05 1a67A10 ASN 17 HB2 -0.02 -0.06 -0.02 -0.04 2.88 2.74 1a67A10 ASN 17 HB3 -0.01 0.01 0.11 -0.04 2.79 2.86 1a67A10 ASN 17 HD21 -0.01 0.05 -0.08 -0.04 7.03 6.94 1a67A10 ASN 17 HD22 -0.02 -0.10 -0.14 -0.04 7.74 7.43 1a67A10 ASP 18 H -0.04 0.21 -0.17 -0.55 8.40 7.86 1a67A10 ASP 18 HA -0.00 0.17 0.76 -0.75 4.63 4.80 1a67A10 ASP 18 HB2 -0.02 0.06 0.05 -0.04 2.71 2.76 1a67A10 ASP 18 HB3 -0.04 0.05 0.09 -0.04 2.70 2.76 1a67A10 GLU 19 H 0.01 0.20 0.17 -0.55 8.60 8.44 1a67A10 GLU 19 HA 0.02 0.18 0.54 -0.75 4.29 4.27 1a67A10 GLU 19 HB2 0.02 0.11 0.07 -0.04 2.09 2.24 1a67A10 GLU 19 HB3 0.02 -0.01 0.19 -0.04 1.99 2.15 1a67A10 GLU 19 HG2 0.03 0.07 -0.03 -0.04 2.34 2.36 1a67A10 GLU 19 HG3 0.04 -0.03 -0.30 -0.04 2.34 2.00 1a67A10 GLY 20 H 0.04 0.15 0.07 -0.55 8.43 8.14 1a67A10 GLY 20 HA2 0.08 0.09 0.33 -0.51 4.01 3.99 1a67A10 GLY 20 HA3 0.09 0.08 0.29 -0.51 4.01 3.96 1a67A10 LEU 21 H 0.05 0.00 -1.09 -0.55 8.37 6.79 1a67A10 LEU 21 HA 0.19 0.06 0.46 -0.75 4.35 4.30 1a67A10 LEU 21 HB2 -0.11 -0.06 -0.01 -0.04 1.64 1.41 1a67A10 LEU 21 HB3 -0.07 0.20 0.01 -0.04 1.64 1.74 1a67A10 LEU 21 HG -0.73 -0.04 -0.03 -0.04 1.64 0.80 1a67A10 LEU 21 HD13 -0.30 0.01 -0.09 -0.04 0.93 0.50 1a67A10 LEU 21 HD23 -0.10 0.00 -0.29 -0.04 0.89 0.46 1a67A10 GLN 22 H 0.02 0.37 0.00 -0.55 8.47 8.32 1a67A10 GLN 22 HA 0.03 0.03 0.38 -0.75 4.36 4.04 1a67A10 GLN 22 HB2 0.01 0.07 0.16 -0.04 2.15 2.34 1a67A10 GLN 22 HB3 0.03 0.02 0.04 -0.04 2.02 2.06 1a67A10 GLN 22 HG2 0.02 -0.04 0.15 -0.04 2.40 2.49 1a67A10 GLN 22 HG3 0.01 0.02 0.05 -0.04 2.39 2.42 1a67A10 GLN 22 HE21 0.01 0.00 0.01 -0.04 6.97 6.95 1a67A10 GLN 22 HE22 0.01 0.01 -0.00 -0.04 7.69 7.66 1a67A10 ARG 23 H 0.08 0.21 -0.91 -0.55 8.46 7.30 1a67A10 ARG 23 HA 0.06 0.13 0.62 -0.75 4.34 4.39 1a67A10 ARG 23 HB2 0.06 -0.00 -0.01 -0.04 1.90 1.91 1a67A10 ARG 23 HB3 0.10 0.13 0.15 -0.04 1.80 2.13 1a67A10 ARG 23 HG2 0.08 -0.00 -0.19 -0.04 1.67 1.52 1a67A10 ARG 23 HG3 0.05 -0.01 0.02 -0.04 1.67 1.68 1a67A10 ARG 23 HD2 0.05 -0.01 -0.03 -0.04 3.22 3.19 1a67A10 ARG 23 HD3 0.06 -0.02 -0.01 -0.04 3.22 3.22 1a67A10 ALA 24 H 0.18 0.43 0.08 -0.55 8.40 8.55 1a67A10 ALA 24 HA 0.25 0.04 0.41 -0.75 4.34 4.29 1a67A10 ALA 24 HB3 0.27 0.04 0.07 -0.04 1.41 1.76 1a67A10 LEU 25 H 0.14 0.25 -0.83 -0.55 8.37 7.39 1a67A10 LEU 25 HA 0.16 0.00 0.35 -0.75 4.35 4.11 1a67A10 LEU 25 HB2 0.07 -0.01 0.01 -0.04 1.64 1.66 1a67A10 LEU 25 HB3 0.07 0.15 -0.00 -0.04 1.64 1.82 1a67A10 LEU 25 HG 0.04 -0.01 -0.05 -0.04 1.64 1.59 1a67A10 LEU 25 HD13 0.05 0.01 -0.29 -0.04 0.93 0.67 1a67A10 LEU 25 HD23 0.09 -0.03 -0.02 -0.04 0.89 0.89 1a67A10 GLN 26 H 0.10 0.43 -0.27 -0.55 8.47 8.19 1a67A10 GLN 26 HA 0.07 0.01 0.40 -0.75 4.36 4.09 1a67A10 GLN 26 HB2 0.05 0.23 0.22 -0.04 2.15 2.61 1a67A10 GLN 26 HB3 0.02 -0.03 -0.00 -0.04 2.02 1.96 1a67A10 GLN 26 HG2 0.03 -0.04 0.06 -0.04 2.40 2.41 1a67A10 GLN 26 HG3 0.04 0.13 0.15 -0.04 2.39 2.67 1a67A10 GLN 26 HE21 0.01 -0.01 0.00 -0.04 6.97 6.93 1a67A10 GLN 26 HE22 0.02 0.00 0.02 -0.04 7.69 7.68 1a67A10 PHE 27 H 0.21 0.29 -0.22 -0.55 8.34 8.06 1a67A10 PHE 27 HA 0.04 0.00 0.31 -0.75 4.62 4.22 1a67A10 PHE 27 HB2 0.07 0.01 0.14 -0.04 3.15 3.33 1a67A10 PHE 27 HB3 0.08 0.04 -0.02 -0.04 3.06 3.11 1a67A10 PHE 27 HD2 0.05 -0.00 0.03 -0.04 7.28 7.31 1a67A10 PHE 27 HE2 0.03 0.03 -0.10 -0.04 7.38 7.29 1a67A10 PHE 27 HZ 0.02 0.03 -0.01 -0.04 7.32 7.32 1a67A10 ALA 28 H 0.25 0.33 -0.53 -0.55 8.40 7.90 1a67A10 ALA 28 HA 0.06 -0.03 0.39 -0.75 4.34 4.00 1a67A10 ALA 28 HB3 0.20 0.03 0.06 -0.04 1.41 1.65 1a67A10 MET 29 H 0.12 0.49 -0.06 -0.55 8.47 8.46 1a67A10 MET 29 HA 0.07 -0.05 0.34 -0.75 4.52 4.13 1a67A10 MET 29 HB2 0.07 0.18 0.26 -0.04 2.15 2.62 1a67A10 MET 29 HB3 0.06 -0.03 -0.04 -0.04 2.03 1.98 1a67A10 MET 29 HG2 0.01 -0.05 0.04 -0.04 2.63 2.60 1a67A10 MET 29 HG3 0.03 -0.01 0.01 -0.04 2.56 2.55 1a67A10 MET 29 HE3 -0.08 -0.01 -0.02 -0.04 2.10 1.96 1a67A10 ALA 30 H 0.11 0.44 -0.37 -0.55 8.40 8.04 1a67A10 ALA 30 HA 0.07 -0.00 0.38 -0.75 4.34 4.03 1a67A10 ALA 30 HB3 0.12 0.06 0.08 -0.04 1.41 1.62 1a67A10 GLU 31 H 0.07 0.34 -0.07 -0.55 8.60 8.39 1a67A10 GLU 31 HA -0.01 -0.01 0.35 -0.75 4.29 3.86 1a67A10 GLU 31 HB2 -0.17 0.10 0.06 -0.04 2.09 2.04 1a67A10 GLU 31 HB3 -0.12 -0.07 0.04 -0.04 1.99 1.79 1a67A10 GLU 31 HG2 -0.00 0.15 0.15 -0.04 2.34 2.60 1a67A10 GLU 31 HG3 -0.12 -0.07 -0.01 -0.04 2.34 2.10 1a67A10 TYR 32 H 0.10 0.39 -0.59 -0.55 8.29 7.64 1a67A10 TYR 32 HA -0.04 -0.03 0.44 -0.75 4.56 4.17 1a67A10 TYR 32 HB2 -0.03 -0.07 0.05 -0.04 3.06 2.96 1a67A10 TYR 32 HB3 -0.00 0.18 0.12 -0.04 2.98 3.24 1a67A10 TYR 32 HD2 0.00 0.01 -0.15 -0.04 7.15 6.97 1a67A10 TYR 32 HE2 0.04 -0.00 -0.12 -0.04 6.85 6.72 1a67A10 ASN 33 H 0.12 0.51 0.05 -0.55 8.53 8.66 1a67A10 ASN 33 HA 0.06 -0.02 0.37 -0.75 4.76 4.42 1a67A10 ASN 33 HB2 0.03 0.01 0.10 -0.04 2.88 2.97 1a67A10 ASN 33 HB3 0.03 -0.05 0.07 -0.04 2.79 2.80 1a67A10 ASN 33 HD21 0.05 -0.06 -0.10 -0.04 7.03 6.88 1a67A10 ASN 33 HD22 0.04 -0.01 0.03 -0.04 7.74 7.75 1a67A10 ARG 34 H -0.02 0.38 -0.27 -0.55 8.46 8.00 1a67A10 ARG 34 HA -0.03 0.06 0.45 -0.75 4.34 4.06 1a67A10 ARG 34 HB2 -0.03 -0.04 0.04 -0.04 1.90 1.83 1a67A10 ARG 34 HB3 -0.01 -0.03 0.06 -0.04 1.80 1.78 1a67A10 ARG 34 HG2 -0.02 -0.02 0.12 -0.04 1.67 1.71 1a67A10 ARG 34 HG3 -0.07 0.08 0.05 -0.04 1.67 1.69 1a67A10 ARG 34 HD2 -0.02 -0.05 -0.01 -0.04 3.22 3.11 1a67A10 ARG 34 HD3 -0.04 -0.06 0.03 -0.04 3.22 3.11 1a67A10 ALA 35 H -0.16 0.36 -0.34 -0.55 8.40 7.71 1a67A10 ALA 35 HA -0.13 -0.04 0.35 -0.75 4.34 3.76 1a67A10 ALA 35 HB3 -0.43 -0.00 0.11 -0.04 1.41 1.05 1a67A10 SER 36 H -0.14 0.36 -0.80 -0.55 8.46 7.34 1a67A10 SER 36 HA -0.09 0.02 0.51 -0.75 4.49 4.18 1a67A10 SER 36 HB2 -0.03 -0.01 0.13 -0.04 3.95 4.00 1a67A10 SER 36 HB3 -0.05 -0.07 0.12 -0.04 3.93 3.88 1a67A10 ASN 37 H -0.07 0.38 -0.57 -0.55 8.53 7.72 1a67A10 ASN 37 HA -0.03 0.12 0.62 -0.75 4.76 4.72 1a67A10 ASN 37 HB2 -0.03 -0.07 0.14 -0.04 2.88 2.89 1a67A10 ASN 37 HB3 -0.03 -0.05 0.11 -0.04 2.79 2.78 1a67A10 ASN 37 HD21 -0.02 -0.09 0.01 -0.04 7.03 6.89 1a67A10 ASN 37 HD22 -0.03 -0.12 -0.08 -0.04 7.74 7.47 1a67A10 ASP 38 H -0.04 0.20 -0.49 -0.55 8.40 7.52 1a67A10 ASP 38 HA -0.00 0.01 0.34 -0.75 4.63 4.22 1a67A10 ASP 38 HB2 0.08 -0.14 0.07 -0.04 2.71 2.67 1a67A10 ASP 38 HB3 -0.00 0.11 0.07 -0.04 2.70 2.84 1a67A10 LYS 39 H 0.04 0.08 -0.01 -0.55 8.42 7.97 1a67A10 LYS 39 HA -0.18 0.28 0.77 -0.75 4.32 4.44 1a67A10 LYS 39 HB2 -0.55 -0.02 0.20 -0.04 1.87 1.45 1a67A10 LYS 39 HB3 -0.18 0.05 0.02 -0.04 1.79 1.64 1a67A10 LYS 39 HG2 0.04 -0.02 -0.03 -0.04 1.46 1.41 1a67A10 LYS 39 HG3 -0.07 -0.02 -0.01 -0.04 1.46 1.33 1a67A10 LYS 39 HD2 -0.05 0.14 -0.18 -0.04 1.69 1.56 1a67A10 LYS 39 HD3 0.02 -0.08 -0.02 -0.04 1.68 1.56 1a67A10 LYS 39 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.94 1a67A10 LYS 39 HE3 -0.00 0.02 -0.04 -0.04 2.99 2.93 1a67A10 TYR 40 H 0.01 0.23 -0.25 -0.55 8.29 7.73 1a67A10 TYR 40 HA -0.01 0.02 0.00 -0.75 4.56 3.83 1a67A10 TYR 40 HB2 -0.01 -0.12 -0.18 -0.04 3.06 2.70 1a67A10 TYR 40 HB3 -0.00 0.22 0.13 -0.04 2.98 3.29 1a67A10 TYR 40 HD2 -0.01 -0.13 -0.15 -0.04 7.15 6.82 1a67A10 TYR 40 HE2 -0.01 -0.07 -0.03 -0.04 6.85 6.70 1a67A10 SER 41 H 0.16 0.39 0.24 -0.55 8.46 8.71 1a67A10 SER 41 HA 0.04 0.22 1.08 -0.75 4.49 5.07 1a67A10 SER 41 HB2 0.01 0.09 0.05 -0.04 3.95 4.06 1a67A10 SER 41 HB3 0.02 0.02 0.06 -0.04 3.93 4.00 1a67A10 SER 42 H 0.04 0.16 0.19 -0.55 8.46 8.31 1a67A10 SER 42 HA 0.10 0.24 0.97 -0.75 4.49 5.05 1a67A10 SER 42 HB2 -0.02 -0.02 -0.04 -0.04 3.95 3.83 1a67A10 SER 42 HB3 0.04 -0.04 0.01 -0.04 3.93 3.90 1a67A10 ARG 43 H 0.24 0.49 0.30 -0.55 8.46 8.93 1a67A10 ARG 43 HA 0.18 -0.00 0.53 -0.75 4.34 4.29 1a67A10 ARG 43 HB2 0.06 0.03 -0.10 -0.04 1.90 1.85 1a67A10 ARG 43 HB3 0.01 0.02 0.12 -0.04 1.80 1.91 1a67A10 ARG 43 HG2 -0.02 0.13 -0.98 -0.04 1.67 0.77 1a67A10 ARG 43 HG3 -0.02 0.15 -0.31 -0.04 1.67 1.44 1a67A10 ARG 43 HD2 -0.67 -0.08 -0.27 -0.04 3.22 2.16 1a67A10 ARG 43 HD3 -0.52 0.00 -0.12 -0.04 3.22 2.55 1a67A10 VAL 44 H 0.07 0.13 0.15 -0.55 8.24 8.04 1a67A10 VAL 44 HA 0.18 0.05 0.71 -0.75 4.13 4.32 1a67A10 VAL 44 HB -0.00 0.01 0.05 -0.04 2.12 2.13 1a67A10 VAL 44 HG13 0.02 0.01 -0.12 -0.04 0.97 0.85 1a67A10 VAL 44 HG23 0.08 -0.02 -0.08 -0.04 0.95 0.89 1a67A10 VAL 45 H 0.11 0.22 0.27 -0.55 8.24 8.29 1a67A10 VAL 45 HA 0.16 0.19 0.89 -0.75 4.13 4.62 1a67A10 VAL 45 HB -0.03 -0.03 0.25 -0.04 2.12 2.27 1a67A10 VAL 45 HG13 -0.12 -0.01 -0.02 -0.04 0.97 0.79 1a67A10 VAL 45 HG23 0.03 -0.04 -0.01 -0.04 0.95 0.88 1a67A10 ARG 46 H 0.02 0.10 0.16 -0.55 8.46 8.18 1a67A10 ARG 46 HA 0.01 -0.02 0.43 -0.75 4.34 4.01 1a67A10 ARG 46 HB2 -0.00 0.27 0.10 -0.04 1.90 2.23 1a67A10 ARG 46 HB3 -0.02 -0.05 -0.06 -0.04 1.80 1.62 1a67A10 ARG 46 HG2 -0.02 -0.02 -0.01 -0.04 1.67 1.57 1a67A10 ARG 46 HG3 -0.02 0.20 -0.17 -0.04 1.67 1.64 1a67A10 ARG 46 HD2 -0.01 -0.09 0.07 -0.04 3.22 3.14 1a67A10 ARG 46 HD3 -0.00 0.09 0.14 -0.04 3.22 3.41 1a67A10 VAL 47 H -0.00 0.11 0.12 -0.55 8.24 7.92 1a67A10 VAL 47 HA -0.03 -0.07 0.45 -0.75 4.13 3.73 1a67A10 VAL 47 HB -0.03 0.01 0.14 -0.04 2.12 2.20 1a67A10 VAL 47 HG13 -0.04 -0.01 -0.14 -0.04 0.97 0.75 1a67A10 VAL 47 HG23 -0.08 0.01 0.04 -0.04 0.95 0.88 1a67A10 ILE 48 H -0.06 0.34 0.39 -0.55 8.25 8.38 1a67A10 ILE 48 HA -0.04 0.18 0.82 -0.75 4.18 4.38 1a67A10 ILE 48 HB -0.05 0.04 0.25 -0.04 1.89 2.09 1a67A10 ILE 48 HG12 -0.04 -0.01 0.04 -0.04 1.49 1.44 1a67A10 ILE 48 HG13 -0.03 -0.11 0.16 -0.04 1.21 1.19 1a67A10 ILE 48 HG23 -0.04 -0.02 0.10 -0.04 0.93 0.93 1a67A10 ILE 48 HD13 -0.03 -0.05 -0.20 -0.04 0.88 0.56 1a67A10 SER 49 H -0.07 0.02 0.09 -0.55 8.46 7.96 1a67A10 SER 49 HA -0.05 0.05 0.29 -0.75 4.49 4.02 1a67A10 SER 49 HB2 -0.04 0.26 0.50 -0.04 3.95 4.63 1a67A10 SER 49 HB3 -0.05 -0.09 -0.23 -0.04 3.93 3.52 1a67A10 ALA 50 H -0.06 0.26 0.21 -0.55 8.40 8.26 1a67A10 ALA 50 HA -0.09 0.26 0.92 -0.75 4.34 4.68 1a67A10 ALA 50 HB3 -0.10 -0.00 -0.02 -0.04 1.41 1.24 1a67A10 LYS 51 H -0.05 0.50 0.38 -0.55 8.42 8.70 1a67A10 LYS 51 HA -0.04 0.13 0.88 -0.75 4.32 4.54 1a67A10 LYS 51 HB2 -0.03 -0.00 0.01 -0.04 1.87 1.80 1a67A10 LYS 51 HB3 -0.02 0.05 -0.01 -0.04 1.79 1.77 1a67A10 LYS 51 HG2 -0.03 0.04 -0.08 -0.04 1.46 1.35 1a67A10 LYS 51 HG3 -0.04 -0.00 -0.53 -0.04 1.46 0.84 1a67A10 LYS 51 HD2 -0.04 -0.04 -0.14 -0.04 1.69 1.44 1a67A10 LYS 51 HD3 -0.03 -0.00 -0.11 -0.04 1.68 1.50 1a67A10 LYS 51 HE2 -0.03 0.05 -0.09 -0.04 2.99 2.88 1a67A10 LYS 51 HE3 -0.03 -0.02 -0.06 -0.04 2.99 2.85 1a67A10 ARG 52 H -0.01 0.67 0.28 -0.55 8.46 8.85 1a67A10 ARG 52 HA 0.09 0.28 1.01 -0.75 4.34 4.96 1a67A10 ARG 52 HB2 0.13 -0.00 -0.05 -0.04 1.90 1.93 1a67A10 ARG 52 HB3 0.22 -0.10 -0.18 -0.04 1.80 1.70 1a67A10 ARG 52 HG2 0.00 0.09 -0.19 -0.04 1.67 1.53 1a67A10 ARG 52 HG3 0.01 -0.05 0.03 -0.04 1.67 1.62 1a67A10 ARG 52 HD2 0.06 -0.14 -0.11 -0.04 3.22 2.99 1a67A10 ARG 52 HD3 -0.01 0.26 -0.11 -0.04 3.22 3.32 1a67A10 GLN 53 H -0.07 0.57 0.35 -0.55 8.47 8.78 1a67A10 GLN 53 HA -0.05 0.19 0.88 -0.75 4.36 4.63 1a67A10 GLN 53 HB2 -0.11 0.02 0.08 -0.04 2.15 2.11 1a67A10 GLN 53 HB3 -0.09 0.03 0.01 -0.04 2.02 1.93 1a67A10 GLN 53 HG2 -0.04 0.05 -0.04 -0.04 2.40 2.32 1a67A10 GLN 53 HG3 -0.04 -0.04 -0.21 -0.04 2.39 2.05 1a67A10 GLN 53 HE21 -0.03 0.04 -0.06 -0.04 6.97 6.88 1a67A10 GLN 53 HE22 -0.03 -0.01 -0.06 -0.04 7.69 7.54 1a67A10 LEU 54 H -0.07 0.24 0.13 -0.55 8.37 8.12 1a67A10 LEU 54 HA -0.15 0.30 1.04 -0.75 4.35 4.79 1a67A10 LEU 54 HB2 -0.07 0.01 -0.08 -0.04 1.64 1.45 1a67A10 LEU 54 HB3 -0.05 0.06 0.10 -0.04 1.64 1.71 1a67A10 LEU 54 HG -0.07 -0.00 -0.05 -0.04 1.64 1.48 1a67A10 LEU 54 HD13 -0.03 -0.06 -0.30 -0.04 0.93 0.50 1a67A10 LEU 54 HD23 -0.15 -0.07 -0.08 -0.04 0.89 0.55 1a67A10 VAL 55 H -0.12 0.51 -0.08 -0.55 8.24 8.00 1a67A10 VAL 55 HA 0.01 0.14 0.55 -0.75 4.13 4.07 1a67A10 VAL 55 HB 0.08 0.00 0.10 -0.04 2.12 2.26 1a67A10 VAL 55 HG13 -0.02 -0.01 -0.22 -0.04 0.97 0.68 1a67A10 VAL 55 HG23 -0.05 -0.03 -0.16 -0.04 0.95 0.67 1a67A10 SER 56 H 0.01 0.21 -0.05 -0.55 8.46 8.09 1a67A10 SER 56 HA 0.23 0.03 0.37 -0.75 4.49 4.36 1a67A10 SER 56 HB2 0.22 0.01 -0.28 -0.04 3.95 3.86 1a67A10 SER 56 HB3 0.30 -0.01 0.42 -0.04 3.93 4.60 1a67A10 GLY 57 H 0.00 0.35 -0.59 -0.55 8.43 7.65 1a67A10 GLY 57 HA2 -0.79 0.19 0.86 -0.51 4.01 3.76 1a67A10 GLY 57 HA3 -0.36 0.00 0.26 -0.51 4.01 3.40 1a67A10 ILE 58 H -0.27 0.53 0.32 -0.55 8.25 8.28 1a67A10 ILE 58 HA -0.27 0.39 1.13 -0.75 4.18 4.68 1a67A10 ILE 58 HB -0.33 -0.08 -0.02 -0.04 1.89 1.43 1a67A10 ILE 58 HG12 -0.18 0.03 -0.13 -0.04 1.49 1.17 1a67A10 ILE 58 HG13 -0.20 0.12 0.21 -0.04 1.21 1.29 1a67A10 ILE 58 HG23 -0.03 0.00 0.00 -0.04 0.93 0.86 1a67A10 ILE 58 HD13 0.02 -0.02 -0.02 -0.04 0.88 0.82 1a67A10 LYS 59 H -0.30 0.54 0.24 -0.55 8.42 8.35 1a67A10 LYS 59 HA -0.57 0.34 1.20 -0.75 4.32 4.53 1a67A10 LYS 59 HB2 -0.72 -0.03 -0.15 -0.04 1.87 0.93 1a67A10 LYS 59 HB3 -0.28 -0.09 0.09 -0.04 1.79 1.46 1a67A10 LYS 59 HG2 -0.15 -0.00 -0.15 -0.04 1.46 1.12 1a67A10 LYS 59 HG3 -0.24 0.30 0.00 -0.04 1.46 1.48 1a67A10 LYS 59 HD2 -0.06 -0.05 -0.14 -0.04 1.69 1.40 1a67A10 LYS 59 HD3 -0.30 -0.04 -0.13 -0.04 1.68 1.17 1a67A10 LYS 59 HE2 -0.16 -0.03 -0.10 -0.04 2.99 2.65 1a67A10 LYS 59 HE3 -0.06 0.01 -0.09 -0.04 2.99 2.80 1a67A10 TYR 60 H -0.45 0.31 0.25 -0.55 8.29 7.84 1a67A10 TYR 60 HA -0.08 0.26 0.82 -0.75 4.56 4.81 1a67A10 TYR 60 HB2 -0.02 -0.10 0.08 -0.04 3.06 2.98 1a67A10 TYR 60 HB3 -0.05 0.01 0.08 -0.04 2.98 2.98 1a67A10 TYR 60 HD2 -0.03 0.05 -0.12 -0.04 7.15 7.02 1a67A10 TYR 60 HE2 -0.02 0.02 -0.07 -0.04 6.85 6.74 1a67A10 ILE 61 H 0.06 0.43 0.34 -0.55 8.25 8.52 1a67A10 ILE 61 HA -0.03 0.31 0.95 -0.75 4.18 4.66 1a67A10 ILE 61 HB -0.04 0.00 -0.04 -0.04 1.89 1.77 1a67A10 ILE 61 HG12 -0.00 0.22 -0.17 -0.04 1.49 1.49 1a67A10 ILE 61 HG13 -0.03 -0.18 0.22 -0.04 1.21 1.18 1a67A10 ILE 61 HG23 -0.03 0.07 -0.18 -0.04 0.93 0.76 1a67A10 ILE 61 HD13 -0.03 0.01 -0.15 -0.04 0.88 0.67 1a67A10 LEU 62 H -0.22 0.61 0.30 -0.55 8.37 8.52 1a67A10 LEU 62 HA -0.16 0.28 1.13 -0.75 4.35 4.85 1a67A10 LEU 62 HB2 -0.22 0.06 0.12 -0.04 1.64 1.56 1a67A10 LEU 62 HB3 -0.20 -0.04 -0.03 -0.04 1.64 1.33 1a67A10 LEU 62 HG -1.06 -0.11 -0.13 -0.04 1.64 0.30 1a67A10 LEU 62 HD13 -0.30 0.00 -0.07 -0.04 0.93 0.53 1a67A10 LEU 62 HD23 -0.63 -0.03 0.01 -0.04 0.89 0.19 1a67A10 GLN 63 H -0.15 0.31 0.18 -0.55 8.47 8.27 1a67A10 GLN 63 HA -0.14 0.26 1.21 -0.75 4.36 4.94 1a67A10 GLN 63 HB2 -0.06 -0.05 0.20 -0.04 2.15 2.20 1a67A10 GLN 63 HB3 -0.05 0.04 0.05 -0.04 2.02 2.03 1a67A10 GLN 63 HG2 -0.07 0.04 -0.22 -0.04 2.40 2.11 1a67A10 GLN 63 HG3 -0.08 -0.02 -0.02 -0.04 2.39 2.22 1a67A10 GLN 63 HE21 -0.05 -0.03 -0.15 -0.04 6.97 6.71 1a67A10 GLN 63 HE22 -0.04 0.03 -0.08 -0.04 7.69 7.57 1a67A10 VAL 64 H -0.12 0.36 0.26 -0.55 8.24 8.19 1a67A10 VAL 64 HA -0.02 0.00 0.76 -0.75 4.13 4.12 1a67A10 VAL 64 HB 0.14 -0.02 -0.05 -0.04 2.12 2.15 1a67A10 VAL 64 HG13 -0.21 -0.00 -0.12 -0.04 0.97 0.60 1a67A10 VAL 64 HG23 0.34 0.01 -0.14 -0.04 0.95 1.12 1a67A10 GLU 65 H 0.03 0.16 0.07 -0.55 8.60 8.32 1a67A10 GLU 65 HA 0.04 0.18 0.99 -0.75 4.29 4.75 1a67A10 GLU 65 HB2 -0.03 0.04 0.03 -0.04 2.09 2.09 1a67A10 GLU 65 HB3 -0.03 -0.01 0.25 -0.04 1.99 2.16 1a67A10 GLU 65 HG2 -0.14 0.03 -0.04 -0.04 2.34 2.15 1a67A10 GLU 65 HG3 -0.08 -0.03 -0.19 -0.04 2.34 2.01 1a67A10 ILE 66 H 0.12 0.52 0.25 -0.55 8.25 8.59 1a67A10 ILE 66 HA 0.20 0.09 1.13 -0.75 4.18 4.84 1a67A10 ILE 66 HB 0.23 0.11 -0.05 -0.04 1.89 2.14 1a67A10 ILE 66 HG12 0.16 0.01 0.03 -0.04 1.49 1.65 1a67A10 ILE 66 HG13 0.14 0.02 0.01 -0.04 1.21 1.34 1a67A10 ILE 66 HG23 0.22 -0.05 -0.18 -0.04 0.93 0.88 1a67A10 ILE 66 HD13 0.19 -0.02 -0.12 -0.04 0.88 0.89 1a67A10 GLY 67 H 0.42 0.52 0.34 -0.55 8.43 9.16 1a67A10 GLY 67 HA2 0.19 0.07 1.03 -0.51 4.01 4.78 1a67A10 GLY 67 HA3 0.38 0.07 0.40 -0.51 4.01 4.35 1a67A10 ARG 68 H 0.12 0.47 0.33 -0.55 8.46 8.83 1a67A10 ARG 68 HA 0.10 0.11 1.15 -0.75 4.34 4.95 1a67A10 ARG 68 HB2 -0.01 -0.08 0.06 -0.04 1.90 1.83 1a67A10 ARG 68 HB3 0.07 0.01 0.08 -0.04 1.80 1.92 1a67A10 ARG 68 HG2 0.07 -0.04 -0.39 -0.04 1.67 1.27 1a67A10 ARG 68 HG3 0.11 -0.03 -0.38 -0.04 1.67 1.33 1a67A10 ARG 68 HD2 0.04 -0.04 -0.18 -0.04 3.22 2.99 1a67A10 ARG 68 HD3 0.05 -0.02 -0.15 -0.04 3.22 3.06 1a67A10 THR 69 H -0.01 0.22 0.16 -0.55 8.28 8.10 1a67A10 THR 69 HA -0.02 0.21 0.40 -0.75 4.39 4.22 1a67A10 THR 69 HB -0.09 -0.15 -0.89 -0.04 4.32 3.16 1a67A10 THR 69 HG23 -0.17 0.04 -0.20 -0.04 1.22 0.85 1a67A10 THR 70 H 0.05 0.29 0.05 -0.55 8.28 8.12 1a67A10 THR 70 HA 0.20 0.17 0.44 -0.75 4.39 4.44 1a67A10 THR 70 HB 0.15 0.01 0.15 -0.04 4.32 4.59 1a67A10 THR 70 HG23 0.05 -0.04 0.04 -0.04 1.22 1.22 1a67A10 CYS 71 H 0.11 0.28 -0.79 -0.55 8.50 7.55 1a67A10 CYS 71 HA 0.05 0.28 0.93 -0.75 4.58 5.09 1a67A10 CYS 71 HB2 0.02 -0.02 -0.02 -0.04 2.97 2.91 1a67A10 CYS 71 HB3 0.02 0.06 -0.08 -0.04 2.97 2.92 1a67A10 PRO 72 HA -0.10 0.12 -0.04 -0.51 4.44 3.91 1a67A10 PRO 72 HB2 -0.12 0.02 0.10 -0.04 2.28 2.24 1a67A10 PRO 72 HB3 -0.26 0.22 -0.07 -0.04 2.02 1.87 1a67A10 PRO 72 HG2 -0.05 -0.03 0.04 -0.04 2.03 1.95 1a67A10 PRO 72 HG3 -0.08 0.05 0.03 -0.04 2.03 2.00 1a67A10 PRO 72 HD2 -0.01 0.06 0.04 -0.04 3.68 3.73 1a67A10 PRO 72 HD3 0.02 0.26 0.14 -0.04 3.65 4.03 1a67A10 LYS 73 H -0.00 0.40 -0.61 -0.55 8.42 7.65 1a67A10 LYS 73 HA -0.01 -0.05 0.14 -0.75 4.32 3.64 1a67A10 LYS 73 HB2 -0.02 0.10 0.07 -0.04 1.87 1.98 1a67A10 LYS 73 HB3 -0.01 -0.04 0.12 -0.04 1.79 1.82 1a67A10 LYS 73 HG2 0.01 -0.12 0.05 -0.04 1.46 1.37 1a67A10 LYS 73 HG3 -0.00 0.17 -0.02 -0.04 1.46 1.57 1a67A10 LYS 73 HD2 -0.00 -0.04 0.20 -0.04 1.69 1.81 1a67A10 LYS 73 HD3 -0.02 0.17 0.09 -0.04 1.68 1.88 1a67A10 LYS 73 HE2 -0.01 -0.05 0.11 -0.04 2.99 3.00 1a67A10 LYS 73 HE3 -0.00 0.01 0.08 -0.04 2.99 3.04 1a67A10 SER 74 H -0.02 -0.08 -0.45 -0.55 8.46 7.37 1a67A10 SER 74 HA -0.02 0.19 0.98 -0.75 4.49 4.88 1a67A10 SER 74 HB2 -0.02 -0.14 0.15 -0.04 3.95 3.89 1a67A10 SER 74 HB3 -0.04 0.07 0.07 -0.04 3.93 4.00 1a67A10 SER 75 H -0.02 0.15 0.12 -0.55 8.46 8.17 1a67A10 SER 75 HA -0.01 0.21 0.69 -0.75 4.49 4.62 1a67A10 SER 75 HB2 -0.01 -0.13 0.13 -0.04 3.95 3.90 1a67A10 SER 75 HB3 -0.01 0.08 0.05 -0.04 3.93 4.01 1a67A10 GLY 76 H -0.01 0.07 0.09 -0.55 8.43 8.03 1a67A10 GLY 76 HA2 -0.00 -0.04 0.38 -0.51 4.01 3.83 1a67A10 GLY 76 HA3 -0.00 0.19 0.66 -0.51 4.01 4.35 1a67A10 ASP 77 H -0.00 0.06 0.15 -0.55 8.40 8.06 1a67A10 ASP 77 HA -0.00 0.11 0.54 -0.75 4.63 4.52 1a67A10 ASP 77 HB2 -0.00 -0.00 0.01 -0.04 2.71 2.67 1a67A10 ASP 77 HB3 -0.00 0.03 0.10 -0.04 2.70 2.78 1a67A10 LEU 78 H -0.00 0.25 0.20 -0.55 8.37 8.27 1a67A10 LEU 78 HA 0.00 0.04 0.43 -0.75 4.35 4.07 1a67A10 LEU 78 HB2 -0.00 0.07 -0.29 -0.04 1.64 1.38 1a67A10 LEU 78 HB3 -0.00 -0.12 -0.03 -0.04 1.64 1.44 1a67A10 LEU 78 HG 0.00 0.13 0.25 -0.04 1.64 1.98 1a67A10 LEU 78 HD13 0.00 -0.01 -0.40 -0.04 0.93 0.48 1a67A10 LEU 78 HD23 0.01 -0.04 -0.05 -0.04 0.89 0.77 1a67A10 GLN 79 H -0.00 0.07 -0.09 -0.55 8.47 7.90 1a67A10 GLN 79 HA -0.00 0.14 0.45 -0.75 4.36 4.19 1a67A10 GLN 79 HB2 -0.00 -0.07 -0.32 -0.04 2.15 1.72 1a67A10 GLN 79 HB3 -0.00 -0.04 0.08 -0.04 2.02 2.01 1a67A10 GLN 79 HG2 -0.00 0.01 0.10 -0.04 2.40 2.46 1a67A10 GLN 79 HG3 -0.00 0.19 0.16 -0.04 2.39 2.70 1a67A10 GLN 79 HE21 -0.00 0.02 0.00 -0.04 6.97 6.95 1a67A10 GLN 79 HE22 -0.00 -0.02 -0.01 -0.04 7.69 7.63 1a67A10 SER 80 H -0.00 0.09 0.07 -0.55 8.46 8.07 1a67A10 SER 80 HA -0.01 0.09 0.32 -0.75 4.49 4.14 1a67A10 SER 80 HB2 -0.01 -0.06 0.04 -0.04 3.95 3.89 1a67A10 SER 80 HB3 -0.01 0.06 0.08 -0.04 3.93 4.03 1a67A10 CYS 81 H -0.01 -0.02 -0.05 -0.55 8.50 7.88 1a67A10 CYS 81 HA -0.01 -0.05 0.28 -0.75 4.58 4.04 1a67A10 CYS 81 HB2 -0.02 0.41 -0.35 -0.04 2.97 2.96 1a67A10 CYS 81 HB3 -0.04 -0.03 0.13 -0.04 2.97 2.99 1a67A10 GLU 82 H -0.02 0.01 0.11 -0.55 8.60 8.16 1a67A10 GLU 82 HA -0.13 0.33 0.87 -0.75 4.29 4.60 1a67A10 GLU 82 HB2 0.02 -0.13 0.03 -0.04 2.09 1.97 1a67A10 GLU 82 HB3 0.04 0.09 0.06 -0.04 1.99 2.14 1a67A10 GLU 82 HG2 0.01 0.08 -0.09 -0.04 2.34 2.30 1a67A10 GLU 82 HG3 -0.02 0.01 -0.59 -0.04 2.34 1.70 1a67A10 PHE 83 H -0.22 0.17 0.06 -0.55 8.34 7.80 1a67A10 PHE 83 HA -0.05 0.12 -0.10 -0.75 4.62 3.83 1a67A10 PHE 83 HB2 -0.03 -0.11 0.06 -0.04 3.15 3.02 1a67A10 PHE 83 HB3 -0.51 0.53 0.15 -0.04 3.06 3.19 1a67A10 PHE 83 HD2 0.07 -0.01 -0.06 -0.04 7.28 7.24 1a67A10 PHE 83 HE2 0.16 0.00 -0.06 -0.04 7.38 7.44 1a67A10 PHE 83 HZ 0.14 0.06 -0.14 -0.04 7.32 7.35 1a67A10 HIS 84 H 0.11 -0.17 -0.86 -0.55 8.41 6.94 1a67A10 HIS 84 HA -0.02 -0.11 0.36 -0.75 4.63 4.11 1a67A10 HIS 84 HB2 -0.11 0.27 0.44 -0.04 3.26 3.82 1a67A10 HIS 84 HB3 -0.10 -0.12 -0.25 -0.04 3.20 2.69 1a67A10 HIS 84 HD2 -0.04 0.26 0.18 -0.04 6.97 7.32 1a67A10 HIS 84 HE1 -0.02 -0.02 -0.00 -0.04 7.75 7.66 1a67A10 ASP 85 H -0.10 0.03 0.08 -0.55 8.40 7.87 1a67A10 ASP 85 HA -0.08 -0.04 0.34 -0.75 4.63 4.10 1a67A10 ASP 85 HB2 -0.17 -0.02 0.15 -0.04 2.71 2.63 1a67A10 ASP 85 HB3 -0.17 -0.01 0.08 -0.04 2.70 2.56 1a67A10 GLU 86 H -0.20 0.03 0.23 -0.55 8.60 8.12 1a67A10 GLU 86 HA 0.01 -0.03 0.33 -0.75 4.29 3.84 1a67A10 GLU 86 HB2 0.09 0.24 -0.04 -0.04 2.09 2.33 1a67A10 GLU 86 HB3 0.06 -0.18 -0.10 -0.04 1.99 1.72 1a67A10 GLU 86 HG2 0.02 -0.03 0.03 -0.04 2.34 2.33 1a67A10 GLU 86 HG3 -0.02 -0.05 0.09 -0.04 2.34 2.32 1a67A10 PRO 87 HA 0.17 0.19 0.48 -0.51 4.44 4.77 1a67A10 PRO 87 HB2 0.06 0.04 0.07 -0.04 2.28 2.41 1a67A10 PRO 87 HB3 0.08 0.09 0.08 -0.04 2.02 2.23 1a67A10 PRO 87 HG2 0.04 -0.06 0.16 -0.04 2.03 2.13 1a67A10 PRO 87 HG3 0.04 0.10 0.09 -0.04 2.03 2.21 1a67A10 PRO 87 HD2 0.04 0.05 0.16 -0.04 3.68 3.89 1a67A10 PRO 87 HD3 0.03 0.17 0.17 -0.04 3.65 3.99 1a67A10 GLU 88 H 0.06 0.17 0.09 -0.55 8.60 8.37 1a67A10 GLU 88 HA 0.02 0.08 0.33 -0.75 4.29 3.96 1a67A10 GLU 88 HB2 0.03 -0.03 0.12 -0.04 2.09 2.17 1a67A10 GLU 88 HB3 0.03 0.04 -0.06 -0.04 1.99 1.96 1a67A10 GLU 88 HG2 -0.02 0.02 0.08 -0.04 2.34 2.38 1a67A10 GLU 88 HG3 -0.00 0.00 0.05 -0.04 2.34 2.35 1a67A10 MET 89 H 0.11 -0.03 -1.06 -0.55 8.47 6.94 1a67A10 MET 89 HA 0.11 0.18 0.78 -0.75 4.52 4.83 1a67A10 MET 89 HB2 0.09 0.02 0.06 -0.04 2.15 2.28 1a67A10 MET 89 HB3 0.05 0.01 0.10 -0.04 2.03 2.15 1a67A10 MET 89 HG2 0.05 0.10 -0.48 -0.04 2.63 2.26 1a67A10 MET 89 HG3 0.05 -0.09 -0.20 -0.04 2.56 2.28 1a67A10 MET 89 HE3 0.03 -0.01 -0.04 -0.04 2.10 2.04 1a67A10 ALA 90 H 0.27 0.45 -0.37 -0.55 8.40 8.21 1a67A10 ALA 90 HA 0.16 0.27 0.52 -0.75 4.34 4.54 1a67A10 ALA 90 HB3 0.01 -0.10 0.04 -0.04 1.41 1.31 1a67A10 LYS 91 H -0.12 0.07 -0.92 -0.55 8.42 6.89 1a67A10 LYS 91 HA -0.17 -0.10 0.33 -0.75 4.32 3.63 1a67A10 LYS 91 HB2 -0.29 0.10 -0.42 -0.04 1.87 1.22 1a67A10 LYS 91 HB3 -0.26 0.00 0.17 -0.04 1.79 1.67 1a67A10 LYS 91 HG2 -0.38 0.00 -0.01 -0.04 1.46 1.03 1a67A10 LYS 91 HG3 -0.21 -0.05 0.01 -0.04 1.46 1.17 1a67A10 LYS 91 HD2 -0.17 -0.06 0.04 -0.04 1.69 1.45 1a67A10 LYS 91 HD3 -0.24 0.03 0.00 -0.04 1.68 1.43 1a67A10 LYS 91 HE2 -0.44 -0.00 -0.00 -0.04 2.99 2.51 1a67A10 LYS 91 HE3 -0.25 -0.05 0.01 -0.04 2.99 2.66 1a67A10 TYR 92 H -0.02 0.09 0.11 -0.55 8.29 7.92 1a67A10 TYR 92 HA -0.02 0.20 0.93 -0.75 4.56 4.91 1a67A10 TYR 92 HB2 -0.08 -0.05 -0.10 -0.04 3.06 2.78 1a67A10 TYR 92 HB3 -0.10 -0.04 -0.08 -0.04 2.98 2.72 1a67A10 TYR 92 HD2 -0.28 -0.05 -0.19 -0.04 7.15 6.59 1a67A10 TYR 92 HE2 -1.72 0.04 -0.11 -0.04 6.85 5.02 1a67A10 THR 93 H 0.16 0.51 0.16 -0.55 8.28 8.56 1a67A10 THR 93 HA 0.06 -0.00 0.81 -0.75 4.39 4.50 1a67A10 THR 93 HB 0.08 0.10 0.07 -0.04 4.32 4.53 1a67A10 THR 93 HG23 0.04 -0.06 0.04 -0.04 1.22 1.20 1a67A10 THR 94 H 0.04 0.03 0.20 -0.55 8.28 8.01 1a67A10 THR 94 HA 0.05 0.23 0.92 -0.75 4.39 4.84 1a67A10 THR 94 HB 0.02 0.01 0.08 -0.04 4.32 4.38 1a67A10 THR 94 HG23 0.02 -0.03 -0.04 -0.04 1.22 1.13 1a67A10 CYS 95 H 0.07 0.67 0.40 -0.55 8.50 9.09 1a67A10 CYS 95 HA 0.09 0.03 0.69 -0.75 4.58 4.64 1a67A10 CYS 95 HB2 0.13 0.06 -0.22 -0.04 2.97 2.90 1a67A10 CYS 95 HB3 0.26 0.01 -0.05 -0.04 2.97 3.15 1a67A10 THR 96 H 0.14 0.21 -0.13 -0.55 8.28 7.95 1a67A10 THR 96 HA -0.18 0.29 1.24 -0.75 4.39 4.98 1a67A10 THR 96 HB 0.01 0.07 0.20 -0.04 4.32 4.56 1a67A10 THR 96 HG23 -0.08 0.04 -0.23 -0.04 1.22 0.92 1a67A10 PHE 97 H -0.85 0.29 0.31 -0.55 8.34 7.54 1a67A10 PHE 97 HA 0.00 0.23 1.16 -0.75 4.62 5.26 1a67A10 PHE 97 HB2 0.01 0.04 -0.01 -0.04 3.15 3.15 1a67A10 PHE 97 HB3 0.01 0.03 0.10 -0.04 3.06 3.16 1a67A10 PHE 97 HD2 0.04 -0.08 -0.17 -0.04 7.28 7.03 1a67A10 PHE 97 HE2 0.05 0.00 -0.10 -0.04 7.38 7.29 1a67A10 PHE 97 HZ 0.06 -0.01 -0.08 -0.04 7.32 7.24 1a67A10 VAL 98 H 0.14 0.48 0.34 -0.55 8.24 8.65 1a67A10 VAL 98 HA 0.03 0.35 1.07 -0.75 4.13 4.82 1a67A10 VAL 98 HB 0.02 -0.12 0.11 -0.04 2.12 2.09 1a67A10 VAL 98 HG13 -0.05 0.03 -0.09 -0.04 0.97 0.81 1a67A10 VAL 98 HG23 0.00 0.02 -0.22 -0.04 0.95 0.71 1a67A10 VAL 99 H 0.02 0.46 0.27 -0.55 8.24 8.44 1a67A10 VAL 99 HA -0.04 0.13 1.11 -0.75 4.13 4.57 1a67A10 VAL 99 HB 0.06 -0.10 0.02 -0.04 2.12 2.06 1a67A10 VAL 99 HG13 0.07 0.08 0.19 -0.04 0.97 1.27 1a67A10 VAL 99 HG23 0.19 0.01 -0.22 -0.04 0.95 0.89 1a67A10 TYR 100 H 0.01 0.61 0.33 -0.55 8.29 8.69 1a67A10 TYR 100 HA -0.19 0.32 1.12 -0.75 4.56 5.07 1a67A10 TYR 100 HB2 -0.08 -0.06 -0.10 -0.04 3.06 2.78 1a67A10 TYR 100 HB3 -0.03 -0.18 0.04 -0.04 2.98 2.76 1a67A10 TYR 100 HD2 -0.06 -0.04 -0.13 -0.04 7.15 6.88 1a67A10 TYR 100 HE2 -0.06 -0.04 -0.13 -0.04 6.85 6.59 1a67A10 SER 101 H -0.04 0.64 0.30 -0.55 8.46 8.81 1a67A10 SER 101 HA 0.12 0.07 0.79 -0.75 4.49 4.72 1a67A10 SER 101 HB2 0.01 0.08 -0.03 -0.04 3.95 3.97 1a67A10 SER 101 HB3 -0.25 -0.03 0.01 -0.04 3.93 3.62 1a67A10 ILE 102 H 0.13 0.59 0.17 -0.55 8.25 8.58 1a67A10 ILE 102 HA -0.09 0.10 0.72 -0.75 4.18 4.16 1a67A10 ILE 102 HB 0.44 -0.04 0.05 -0.04 1.89 2.30 1a67A10 ILE 102 HG12 0.15 0.07 -0.20 -0.04 1.49 1.46 1a67A10 ILE 102 HG13 0.08 0.14 -0.71 -0.04 1.21 0.68 1a67A10 ILE 102 HG23 -1.51 0.00 0.07 -0.04 0.93 -0.55 1a67A10 ILE 102 HD13 0.18 0.04 -0.42 -0.04 0.88 0.64 1a67A10 PRO 103 HA 0.17 0.13 0.66 -0.51 4.44 4.89 1a67A10 PRO 103 HB2 0.12 0.08 0.07 -0.04 2.28 2.51 1a67A10 PRO 103 HB3 0.10 0.05 0.13 -0.04 2.02 2.26 1a67A10 PRO 103 HG2 0.10 0.08 0.05 -0.04 2.03 2.22 1a67A10 PRO 103 HG3 0.07 0.01 0.08 -0.04 2.03 2.15 1a67A10 PRO 103 HD2 0.03 0.12 0.23 -0.04 3.68 4.02 1a67A10 PRO 103 HD3 0.04 0.14 0.11 -0.04 3.65 3.90 1a67A10 TRP 104 H 0.50 0.09 -0.14 -0.55 7.97 7.87 1a67A10 TRP 104 HA 0.02 0.14 0.52 -0.75 4.62 4.54 1a67A10 TRP 104 HB2 0.02 0.04 0.14 -0.04 3.23 3.39 1a67A10 TRP 104 HB3 0.03 -0.05 0.12 -0.04 3.23 3.28 1a67A10 TRP 104 HD1 0.02 -0.01 0.01 -0.04 7.22 7.20 1a67A10 TRP 104 HE1 0.02 0.00 0.00 -0.04 10.20 10.19 1a67A10 TRP 104 HE3 0.03 -0.39 -0.25 -0.04 7.59 6.94 1a67A10 TRP 104 HZ2 0.03 -0.04 -0.05 -0.04 7.44 7.34 1a67A10 TRP 104 HZ3 0.02 0.02 -0.20 -0.04 7.13 6.93 1a67A10 TRP 104 HH2 0.03 -0.00 -0.18 -0.04 7.19 7.00 1a67A10 LEU 105 H 0.57 0.02 -0.43 -0.55 8.37 7.98 1a67A10 LEU 105 HA -0.41 0.21 0.65 -0.75 4.35 4.04 1a67A10 LEU 105 HB2 -2.49 -0.06 -0.15 -0.04 1.64 -1.10 1a67A10 LEU 105 HB3 -0.84 0.03 0.11 -0.04 1.64 0.89 1a67A10 LEU 105 HG -3.02 -0.08 -0.69 -0.04 1.64 -2.18 1a67A10 LEU 105 HD13 -1.30 -0.01 -0.06 -0.04 0.93 -0.49 1a67A10 LEU 105 HD23 -0.56 0.05 0.12 -0.04 0.89 0.46 1a67A10 ASN 106 H 0.12 0.04 -0.12 -0.55 8.53 8.02 1a67A10 ASN 106 HA 0.07 -0.02 0.37 -0.75 4.76 4.43 1a67A10 ASN 106 HB2 -0.01 -0.04 -0.06 -0.04 2.88 2.73 1a67A10 ASN 106 HB3 -0.05 0.33 0.23 -0.04 2.79 3.26 1a67A10 ASN 106 HD21 -0.02 0.01 0.05 -0.04 7.03 7.03 1a67A10 ASN 106 HD22 -0.01 -0.03 0.03 -0.04 7.74 7.70 1a67A10 GLN 107 H 0.19 0.37 0.28 -0.55 8.47 8.77 1a67A10 GLN 107 HA 0.07 0.15 0.62 -0.75 4.36 4.44 1a67A10 GLN 107 HB2 0.20 0.07 -0.49 -0.04 2.15 1.89 1a67A10 GLN 107 HB3 0.22 -0.11 -0.14 -0.04 2.02 1.95 1a67A10 GLN 107 HG2 -0.04 -0.17 0.11 -0.04 2.40 2.26 1a67A10 GLN 107 HG3 -0.00 0.14 0.06 -0.04 2.39 2.55 1a67A10 GLN 107 HE21 -0.41 0.00 -0.07 -0.04 6.97 6.44 1a67A10 GLN 107 HE22 -0.21 0.02 -0.06 -0.04 7.69 7.39 1a67A10 ILE 108 H 0.04 0.29 0.09 -0.55 8.25 8.12 1a67A10 ILE 108 HA 0.15 -0.03 0.23 -0.75 4.18 3.78 1a67A10 ILE 108 HB 0.11 0.03 -0.48 -0.04 1.89 1.51 1a67A10 ILE 108 HG12 0.17 0.34 0.43 -0.04 1.49 2.40 1a67A10 ILE 108 HG13 0.12 -0.21 0.35 -0.04 1.21 1.43 1a67A10 ILE 108 HG23 0.19 0.00 -0.14 -0.04 0.93 0.94 1a67A10 ILE 108 HD13 0.12 -0.02 0.02 -0.04 0.88 0.97 1a67A10 LYS 109 H 0.18 0.51 0.28 -0.55 8.42 8.84 1a67A10 LYS 109 HA 0.35 0.18 0.62 -0.75 4.32 4.71 1a67A10 LYS 109 HB2 -0.03 -0.08 -0.19 -0.04 1.87 1.52 1a67A10 LYS 109 HB3 -0.03 -0.05 0.02 -0.04 1.79 1.69 1a67A10 LYS 109 HG2 0.11 0.01 0.18 -0.04 1.46 1.72 1a67A10 LYS 109 HG3 0.03 0.12 -0.06 -0.04 1.46 1.51 1a67A10 LYS 109 HD2 -0.02 -0.01 -0.03 -0.04 1.69 1.59 1a67A10 LYS 109 HD3 0.00 0.04 0.01 -0.04 1.68 1.69 1a67A10 LYS 109 HE2 -0.09 0.01 -0.06 -0.04 2.99 2.81 1a67A10 LYS 109 HE3 -0.19 -0.06 -0.10 -0.04 2.99 2.60 1a67A10 LEU 110 H -0.30 0.26 0.03 -0.55 8.37 7.82 1a67A10 LEU 110 HA -0.41 0.08 0.99 -0.75 4.35 4.25 1a67A10 LEU 110 HB2 -2.65 0.00 -0.09 -0.04 1.64 -1.15 1a67A10 LEU 110 HB3 -0.84 0.03 0.15 -0.04 1.64 0.94 1a67A10 LEU 110 HG -0.29 0.04 -0.09 -0.04 1.64 1.25 1a67A10 LEU 110 HD13 -0.13 -0.01 -0.25 -0.04 0.93 0.50 1a67A10 LEU 110 HD23 -0.14 0.02 0.02 -0.04 0.89 0.75 1a67A10 LEU 111 H -0.07 0.10 -0.00 -0.55 8.37 7.86 1a67A10 LEU 111 HA -0.01 0.00 0.35 -0.75 4.35 3.94 1a67A10 LEU 111 HB2 0.01 -0.03 0.01 -0.04 1.64 1.59 1a67A10 LEU 111 HB3 0.01 -0.02 0.14 -0.04 1.64 1.73 1a67A10 LEU 111 HG 0.02 0.03 -0.05 -0.04 1.64 1.59 1a67A10 LEU 111 HD13 0.08 -0.01 -0.04 -0.04 0.93 0.92 1a67A10 LEU 111 HD23 0.02 0.00 -0.07 -0.04 0.89 0.80 1a67A10 GLU 112 H -0.00 0.23 0.11 -0.55 8.60 8.39 1a67A10 GLU 112 HA -0.03 0.07 0.30 -0.75 4.29 3.88 1a67A10 GLU 112 HB2 0.01 -0.10 0.23 -0.04 2.09 2.19 1a67A10 GLU 112 HB3 -0.00 0.20 0.41 -0.04 1.99 2.56 1a67A10 GLU 112 HG2 0.01 0.03 -0.75 -0.04 2.34 1.59 1a67A10 GLU 112 HG3 0.02 -0.08 -0.33 -0.04 2.34 1.91 1a67A10 SER 113 H 0.02 0.18 0.20 -0.55 8.46 8.31 1a67A10 SER 113 HA 0.19 0.11 0.90 -0.75 4.49 4.94 1a67A10 SER 113 HB2 0.07 -0.07 -0.01 -0.04 3.95 3.91 1a67A10 SER 113 HB3 -0.04 0.03 0.00 -0.04 3.93 3.88 1a67A10 LYS 114 H 0.19 0.14 -0.05 -0.55 8.42 8.15 1a67A10 LYS 114 HA 0.05 0.19 0.90 -0.75 4.32 4.70 1a67A10 LYS 114 HB2 0.06 0.04 -0.01 -0.04 1.87 1.92 1a67A10 LYS 114 HB3 0.04 -0.09 0.34 -0.04 1.79 2.04 1a67A10 LYS 114 HG2 0.03 0.02 0.08 -0.04 1.46 1.55 1a67A10 LYS 114 HG3 0.02 0.00 -0.02 -0.04 1.46 1.43 1a67A10 LYS 114 HD2 0.01 0.00 -0.03 -0.04 1.69 1.64 1a67A10 LYS 114 HD3 0.02 -0.07 -0.00 -0.04 1.68 1.59 1a67A10 LYS 114 HE2 0.02 0.03 -0.06 -0.04 2.99 2.93 1a67A10 LYS 114 HE3 0.01 0.01 -0.04 -0.04 2.99 2.93 1a67A10 CYS 115 H 0.06 0.21 0.01 -0.55 8.50 8.23 1a67A10 CYS 115 HA 0.06 0.22 1.00 -0.75 4.58 5.11 1a67A10 CYS 115 HB2 0.05 -0.05 0.07 -0.04 2.97 3.00 1a67A10 CYS 115 HB3 0.08 0.30 0.41 -0.04 2.97 3.72 1a67A10 GLN 116 H 0.04 0.37 0.14 -0.55 8.47 8.48 1a67A10 GLN 116 HA 0.02 0.12 0.33 -0.75 4.36 4.08 1a67A10 GLN 116 HB2 0.02 0.17 -0.12 -0.04 2.15 2.17 1a67A10 GLN 116 HB3 0.02 -0.03 -0.12 -0.04 2.02 1.86 1a67A10 GLN 116 HG2 0.01 -0.01 0.06 -0.04 2.40 2.41 1a67A10 GLN 116 HG3 0.01 0.02 0.06 -0.04 2.39 2.44 1a67A10 GLN 116 HE21 0.01 -0.01 -0.00 -0.04 6.97 6.92 1a67A10 GLN 116 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.63