============================================================================= 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 -7.550 -4.871 -5.626 -99.200 -91.000 TYR 24 0.840 4.810 2.054 -5.820 -99.200 -91.000 TYR 32 0.840 15.128 3.503 -13.974 -99.200 -91.000 TYR 52 0.840 -9.632 -5.447 4.685 -99.200 -91.000 PHE 75 1.000 14.350 5.091 -0.582 -99.200 -91.000 HIS 76 0.900 18.176 10.426 -2.126 -99.200 -91.000 TYR 84 0.840 13.734 8.838 1.723 -99.200 -91.000 PHE 89 1.000 -1.221 1.479 -0.167 -99.200 -91.000 TYR 92 0.840 -16.328 -0.326 0.883 -99.200 -91.000 TRP 96 1.040 -22.953 -3.363 -1.267 -99.200 -91.000 TRP6 96 1.020 -22.896 -3.652 1.108 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a67A16 GLY 9 HA2 0.01 -0.05 0.22 -0.51 4.01 3.68 1a67A16 GLY 9 HA3 0.01 -0.05 0.17 -0.51 4.01 3.64 1a67A16 ALA 10 H 0.01 0.30 0.17 -0.55 8.40 8.33 1a67A16 ALA 10 HA 0.01 -0.02 0.38 -0.75 4.34 3.95 1a67A16 ALA 10 HB3 0.01 0.01 -0.09 -0.04 1.41 1.29 1a67A16 PRO 11 HA 0.02 0.06 0.61 -0.51 4.44 4.62 1a67A16 PRO 11 HB2 0.01 0.02 -0.04 -0.04 2.28 2.23 1a67A16 PRO 11 HB3 0.02 -0.01 0.04 -0.04 2.02 2.03 1a67A16 PRO 11 HG2 0.01 0.03 0.02 -0.04 2.03 2.04 1a67A16 PRO 11 HG3 0.01 0.02 0.04 -0.04 2.03 2.07 1a67A16 PRO 11 HD2 0.01 0.13 0.23 -0.04 3.68 4.00 1a67A16 PRO 11 HD3 0.01 0.12 0.20 -0.04 3.65 3.94 1a67A16 VAL 12 H 0.01 0.48 0.34 -0.55 8.24 8.52 1a67A16 VAL 12 HA -0.00 0.11 0.69 -0.75 4.13 4.18 1a67A16 VAL 12 HB -0.01 0.03 0.13 -0.04 2.12 2.23 1a67A16 VAL 12 HG13 0.00 0.05 -0.07 -0.04 0.97 0.91 1a67A16 VAL 12 HG23 0.00 0.04 0.05 -0.04 0.95 1.00 1a67A16 PRO 13 HA -0.03 0.07 0.65 -0.51 4.44 4.62 1a67A16 PRO 13 HB2 -0.03 0.06 0.04 -0.04 2.28 2.31 1a67A16 PRO 13 HB3 -0.02 0.02 0.14 -0.04 2.02 2.12 1a67A16 PRO 13 HG2 -0.02 0.01 0.05 -0.04 2.03 2.04 1a67A16 PRO 13 HG3 -0.01 0.05 0.09 -0.04 2.03 2.12 1a67A16 PRO 13 HD2 -0.01 0.12 0.24 -0.04 3.68 3.99 1a67A16 PRO 13 HD3 -0.01 0.17 0.23 -0.04 3.65 4.00 1a67A16 VAL 14 H -0.05 0.29 0.32 -0.55 8.24 8.25 1a67A16 VAL 14 HA -0.07 0.17 0.90 -0.75 4.13 4.37 1a67A16 VAL 14 HB -0.13 -0.02 0.00 -0.04 2.12 1.93 1a67A16 VAL 14 HG13 -0.22 -0.04 0.01 -0.04 0.97 0.68 1a67A16 VAL 14 HG23 -0.16 0.04 -0.19 -0.04 0.95 0.60 1a67A16 ASP 15 H -0.06 0.16 0.18 -0.55 8.40 8.13 1a67A16 ASP 15 HA -0.04 0.19 0.80 -0.75 4.63 4.83 1a67A16 ASP 15 HB2 -0.03 -0.10 0.08 -0.04 2.71 2.62 1a67A16 ASP 15 HB3 -0.03 0.13 0.07 -0.04 2.70 2.83 1a67A16 GLU 16 H -0.03 0.24 0.16 -0.55 8.60 8.41 1a67A16 GLU 16 HA -0.04 0.11 0.48 -0.75 4.29 4.08 1a67A16 GLU 16 HB2 -0.02 0.03 0.12 -0.04 2.09 2.18 1a67A16 GLU 16 HB3 -0.03 0.02 0.08 -0.04 1.99 2.02 1a67A16 GLU 16 HG2 -0.02 0.03 0.02 -0.04 2.34 2.33 1a67A16 GLU 16 HG3 -0.02 -0.08 -0.05 -0.04 2.34 2.14 1a67A16 ASN 17 H -0.03 -0.04 -0.68 -0.55 8.53 7.24 1a67A16 ASN 17 HA -0.02 0.12 0.41 -0.75 4.76 4.52 1a67A16 ASN 17 HB2 -0.02 -0.04 0.02 -0.04 2.88 2.80 1a67A16 ASN 17 HB3 -0.01 0.04 0.02 -0.04 2.79 2.79 1a67A16 ASN 17 HD21 -0.02 0.00 0.02 -0.04 7.03 6.99 1a67A16 ASN 17 HD22 -0.02 0.05 0.01 -0.04 7.74 7.74 1a67A16 ASP 18 H -0.03 0.14 -0.17 -0.55 8.40 7.80 1a67A16 ASP 18 HA -0.01 0.17 0.67 -0.75 4.63 4.69 1a67A16 ASP 18 HB2 -0.02 0.00 0.10 -0.04 2.71 2.76 1a67A16 ASP 18 HB3 -0.02 0.07 0.10 -0.04 2.70 2.80 1a67A16 GLU 19 H -0.01 0.23 0.16 -0.55 8.60 8.43 1a67A16 GLU 19 HA -0.01 0.15 0.51 -0.75 4.29 4.19 1a67A16 GLU 19 HB2 -0.01 0.09 0.08 -0.04 2.09 2.21 1a67A16 GLU 19 HB3 -0.00 0.01 0.12 -0.04 1.99 2.08 1a67A16 GLU 19 HG2 -0.00 0.05 0.01 -0.04 2.34 2.35 1a67A16 GLU 19 HG3 0.00 -0.02 -0.16 -0.04 2.34 2.12 1a67A16 GLY 20 H -0.01 0.03 -0.54 -0.55 8.43 7.37 1a67A16 GLY 20 HA2 0.02 0.16 0.45 -0.51 4.01 4.14 1a67A16 GLY 20 HA3 0.01 0.06 0.25 -0.51 4.01 3.82 1a67A16 LEU 21 H -0.03 0.21 -0.13 -0.55 8.37 7.87 1a67A16 LEU 21 HA -0.01 0.07 0.46 -0.75 4.35 4.12 1a67A16 LEU 21 HB2 -0.22 0.01 0.04 -0.04 1.64 1.44 1a67A16 LEU 21 HB3 -0.10 0.13 -0.00 -0.04 1.64 1.63 1a67A16 LEU 21 HG -0.28 0.04 -0.09 -0.04 1.64 1.28 1a67A16 LEU 21 HD13 -0.05 0.00 -0.31 -0.04 0.93 0.53 1a67A16 LEU 21 HD23 -0.35 -0.03 0.04 -0.04 0.89 0.51 1a67A16 GLN 22 H -0.01 0.18 -0.44 -0.55 8.47 7.66 1a67A16 GLN 22 HA 0.01 0.04 0.33 -0.75 4.36 3.98 1a67A16 GLN 22 HB2 -0.01 0.06 0.08 -0.04 2.15 2.24 1a67A16 GLN 22 HB3 0.00 0.12 -0.01 -0.04 2.02 2.09 1a67A16 GLN 22 HG2 0.01 -0.03 0.11 -0.04 2.40 2.44 1a67A16 GLN 22 HG3 0.00 -0.01 0.05 -0.04 2.39 2.39 1a67A16 GLN 22 HE21 0.00 -0.02 0.00 -0.04 6.97 6.91 1a67A16 GLN 22 HE22 -0.00 0.02 -0.00 -0.04 7.69 7.66 1a67A16 ARG 23 H 0.04 0.25 -0.93 -0.55 8.46 7.27 1a67A16 ARG 23 HA 0.03 0.11 0.57 -0.75 4.34 4.30 1a67A16 ARG 23 HB2 0.03 0.05 0.08 -0.04 1.90 2.02 1a67A16 ARG 23 HB3 0.07 0.15 0.12 -0.04 1.80 2.10 1a67A16 ARG 23 HG2 0.05 -0.03 -0.21 -0.04 1.67 1.45 1a67A16 ARG 23 HG3 -0.01 -0.02 0.05 -0.04 1.67 1.65 1a67A16 ARG 23 HD2 0.01 0.01 0.02 -0.04 3.22 3.21 1a67A16 ARG 23 HD3 0.02 -0.01 -0.01 -0.04 3.22 3.18 1a67A16 ALA 24 H 0.12 0.30 -0.11 -0.55 8.40 8.17 1a67A16 ALA 24 HA 0.31 0.06 0.35 -0.75 4.34 4.31 1a67A16 ALA 24 HB3 0.27 0.01 0.08 -0.04 1.41 1.73 1a67A16 LEU 25 H 0.10 0.24 -0.75 -0.55 8.37 7.41 1a67A16 LEU 25 HA 0.13 0.01 0.41 -0.75 4.35 4.15 1a67A16 LEU 25 HB2 0.05 -0.03 0.02 -0.04 1.64 1.64 1a67A16 LEU 25 HB3 0.05 0.29 0.07 -0.04 1.64 2.01 1a67A16 LEU 25 HG 0.03 0.01 -0.05 -0.04 1.64 1.59 1a67A16 LEU 25 HD13 0.03 0.01 -0.30 -0.04 0.93 0.64 1a67A16 LEU 25 HD23 0.07 -0.03 -0.06 -0.04 0.89 0.83 1a67A16 GLN 26 H 0.06 0.34 -0.18 -0.55 8.47 8.15 1a67A16 GLN 26 HA 0.04 0.03 0.37 -0.75 4.36 4.05 1a67A16 GLN 26 HB2 -0.02 0.14 0.11 -0.04 2.15 2.35 1a67A16 GLN 26 HB3 -0.05 -0.00 0.05 -0.04 2.02 1.98 1a67A16 GLN 26 HG2 0.00 -0.02 0.02 -0.04 2.40 2.36 1a67A16 GLN 26 HG3 0.00 0.06 0.08 -0.04 2.39 2.49 1a67A16 GLN 26 HE21 -0.02 0.00 0.00 -0.04 6.97 6.92 1a67A16 GLN 26 HE22 -0.01 -0.01 0.00 -0.04 7.69 7.64 1a67A16 PHE 27 H 0.21 0.19 -0.92 -0.55 8.34 7.26 1a67A16 PHE 27 HA 0.02 0.10 0.49 -0.75 4.62 4.48 1a67A16 PHE 27 HB2 0.06 0.06 0.07 -0.04 3.15 3.30 1a67A16 PHE 27 HB3 0.07 -0.02 -0.09 -0.04 3.06 2.98 1a67A16 PHE 27 HD2 0.02 -0.05 -0.06 -0.04 7.28 7.15 1a67A16 PHE 27 HE2 0.00 0.07 -0.11 -0.04 7.38 7.30 1a67A16 PHE 27 HZ 0.00 0.05 -0.02 -0.04 7.32 7.31 1a67A16 ALA 28 H 0.26 0.39 -0.02 -0.55 8.40 8.48 1a67A16 ALA 28 HA -0.00 0.02 0.38 -0.75 4.34 3.99 1a67A16 ALA 28 HB3 0.40 0.03 0.07 -0.04 1.41 1.86 1a67A16 MET 29 H 0.12 0.43 -0.19 -0.55 8.47 8.28 1a67A16 MET 29 HA 0.06 0.02 0.32 -0.75 4.52 4.16 1a67A16 MET 29 HB2 0.05 0.08 0.05 -0.04 2.15 2.30 1a67A16 MET 29 HB3 0.03 0.06 -0.11 -0.04 2.03 1.97 1a67A16 MET 29 HG2 -0.00 0.03 -0.03 -0.04 2.63 2.59 1a67A16 MET 29 HG3 -0.02 0.01 0.02 -0.04 2.56 2.52 1a67A16 MET 29 HE3 -0.07 -0.01 -0.10 -0.04 2.10 1.87 1a67A16 ALA 30 H 0.10 0.23 -0.72 -0.55 8.40 7.46 1a67A16 ALA 30 HA 0.05 0.10 0.59 -0.75 4.34 4.33 1a67A16 ALA 30 HB3 0.05 0.04 0.10 -0.04 1.41 1.56 1a67A16 GLU 31 H 0.10 0.54 0.03 -0.55 8.60 8.72 1a67A16 GLU 31 HA 0.01 0.04 0.39 -0.75 4.29 3.98 1a67A16 GLU 31 HB2 -0.14 0.01 0.02 -0.04 2.09 1.94 1a67A16 GLU 31 HB3 -0.08 -0.02 0.03 -0.04 1.99 1.88 1a67A16 GLU 31 HG2 -0.01 -0.00 -0.01 -0.04 2.34 2.28 1a67A16 GLU 31 HG3 0.16 0.05 0.13 -0.04 2.34 2.64 1a67A16 TYR 32 H 0.08 0.44 -0.42 -0.55 8.29 7.84 1a67A16 TYR 32 HA -0.08 -0.02 0.32 -0.75 4.56 4.03 1a67A16 TYR 32 HB2 -0.06 0.01 0.01 -0.04 3.06 2.97 1a67A16 TYR 32 HB3 -0.02 0.15 -0.06 -0.04 2.98 3.01 1a67A16 TYR 32 HD2 -0.01 0.03 -0.25 -0.04 7.15 6.88 1a67A16 TYR 32 HE2 0.03 0.03 -0.18 -0.04 6.85 6.68 1a67A16 ASN 33 H 0.11 0.24 -0.57 -0.55 8.53 7.76 1a67A16 ASN 33 HA 0.08 0.19 0.67 -0.75 4.76 4.94 1a67A16 ASN 33 HB2 0.08 0.01 0.07 -0.04 2.88 3.00 1a67A16 ASN 33 HB3 0.05 0.01 0.19 -0.04 2.79 2.99 1a67A16 ASN 33 HD21 0.01 -0.00 -0.03 -0.04 7.03 6.97 1a67A16 ASN 33 HD22 0.03 -0.01 -0.01 -0.04 7.74 7.72 1a67A16 ARG 34 H 0.02 0.54 0.15 -0.55 8.46 8.61 1a67A16 ARG 34 HA -0.01 0.05 0.42 -0.75 4.34 4.05 1a67A16 ARG 34 HB2 0.00 -0.02 0.05 -0.04 1.90 1.89 1a67A16 ARG 34 HB3 0.01 -0.02 0.11 -0.04 1.80 1.85 1a67A16 ARG 34 HG2 0.03 0.02 -0.13 -0.04 1.67 1.55 1a67A16 ARG 34 HG3 -0.00 -0.06 0.15 -0.04 1.67 1.72 1a67A16 ARG 34 HD2 -0.00 0.02 -0.19 -0.04 3.22 3.01 1a67A16 ARG 34 HD3 0.03 -0.03 -0.07 -0.04 3.22 3.11 1a67A16 ALA 35 H -0.05 0.32 -0.45 -0.55 8.40 7.68 1a67A16 ALA 35 HA -0.05 0.05 0.53 -0.75 4.34 4.12 1a67A16 ALA 35 HB3 -0.11 -0.04 0.07 -0.04 1.41 1.29 1a67A16 SER 36 H -0.16 0.27 -0.16 -0.55 8.46 7.87 1a67A16 SER 36 HA -0.08 0.11 0.70 -0.75 4.49 4.46 1a67A16 SER 36 HB2 -0.26 -0.09 0.03 -0.04 3.95 3.59 1a67A16 SER 36 HB3 -0.16 0.14 -0.04 -0.04 3.93 3.82 1a67A16 ASN 37 H -0.05 0.14 -0.47 -0.55 8.53 7.60 1a67A16 ASN 37 HA -0.01 0.10 0.35 -0.75 4.76 4.44 1a67A16 ASN 37 HB2 -0.02 0.08 -0.09 -0.04 2.88 2.81 1a67A16 ASN 37 HB3 -0.01 0.01 -0.06 -0.04 2.79 2.68 1a67A16 ASN 37 HD21 -0.00 -0.02 0.03 -0.04 7.03 6.99 1a67A16 ASN 37 HD22 -0.00 0.01 0.03 -0.04 7.74 7.73 1a67A16 ASP 38 H -0.00 -0.03 0.19 -0.55 8.40 8.00 1a67A16 ASP 38 HA 0.02 -0.07 0.38 -0.75 4.63 4.21 1a67A16 ASP 38 HB2 0.03 -0.09 0.16 -0.04 2.71 2.77 1a67A16 ASP 38 HB3 0.00 0.31 -0.14 -0.04 2.70 2.83 1a67A16 LYS 39 H 0.08 0.07 0.11 -0.55 8.42 8.12 1a67A16 LYS 39 HA -0.07 0.26 0.73 -0.75 4.32 4.48 1a67A16 LYS 39 HB2 -0.20 0.02 0.23 -0.04 1.87 1.89 1a67A16 LYS 39 HB3 -0.03 0.03 -0.13 -0.04 1.79 1.62 1a67A16 LYS 39 HG2 0.23 -0.01 -0.09 -0.04 1.46 1.55 1a67A16 LYS 39 HG3 0.10 -0.01 0.05 -0.04 1.46 1.56 1a67A16 LYS 39 HD2 0.05 0.02 -0.03 -0.04 1.69 1.69 1a67A16 LYS 39 HD3 0.06 -0.05 -0.08 -0.04 1.68 1.58 1a67A16 LYS 39 HE2 0.08 -0.01 -0.02 -0.04 2.99 3.01 1a67A16 LYS 39 HE3 0.17 -0.01 -0.03 -0.04 2.99 3.09 1a67A16 TYR 40 H 0.07 0.30 0.12 -0.55 8.29 8.23 1a67A16 TYR 40 HA 0.00 0.30 0.31 -0.75 4.56 4.41 1a67A16 TYR 40 HB2 0.00 -0.13 -0.30 -0.04 3.06 2.59 1a67A16 TYR 40 HB3 -0.00 -0.00 -0.06 -0.04 2.98 2.87 1a67A16 TYR 40 HD2 -0.01 -0.16 -0.39 -0.04 7.15 6.55 1a67A16 TYR 40 HE2 -0.01 0.05 0.04 -0.04 6.85 6.89 1a67A16 SER 41 H 0.18 0.34 0.21 -0.55 8.46 8.64 1a67A16 SER 41 HA 0.07 0.12 0.59 -0.75 4.49 4.51 1a67A16 SER 41 HB2 0.05 -0.07 0.16 -0.04 3.95 4.04 1a67A16 SER 41 HB3 0.07 -0.06 -0.19 -0.04 3.93 3.72 1a67A16 SER 42 H 0.08 0.19 -0.69 -0.55 8.46 7.50 1a67A16 SER 42 HA 0.12 0.24 1.02 -0.75 4.49 5.12 1a67A16 SER 42 HB2 0.17 0.02 -0.11 -0.04 3.95 4.00 1a67A16 SER 42 HB3 0.07 -0.03 0.02 -0.04 3.93 3.95 1a67A16 ARG 43 H 0.26 0.46 0.30 -0.55 8.46 8.93 1a67A16 ARG 43 HA 0.01 0.01 0.42 -0.75 4.34 4.03 1a67A16 ARG 43 HB2 -0.14 -0.01 -0.31 -0.04 1.90 1.40 1a67A16 ARG 43 HB3 -0.12 0.01 0.02 -0.04 1.80 1.66 1a67A16 ARG 43 HG2 -0.04 0.11 0.27 -0.04 1.67 1.97 1a67A16 ARG 43 HG3 -0.06 -0.08 -0.48 -0.04 1.67 1.00 1a67A16 ARG 43 HD2 -0.17 -0.12 -0.15 -0.04 3.22 2.74 1a67A16 ARG 43 HD3 -0.27 0.03 -0.14 -0.04 3.22 2.80 1a67A16 VAL 44 H -0.11 0.12 0.12 -0.55 8.24 7.82 1a67A16 VAL 44 HA 0.10 0.10 0.87 -0.75 4.13 4.44 1a67A16 VAL 44 HB -0.26 0.01 -0.01 -0.04 2.12 1.82 1a67A16 VAL 44 HG13 -0.05 0.01 -0.17 -0.04 0.97 0.71 1a67A16 VAL 44 HG23 0.04 -0.01 -0.04 -0.04 0.95 0.90 1a67A16 VAL 45 H 0.10 0.14 0.22 -0.55 8.24 8.16 1a67A16 VAL 45 HA 0.18 0.19 0.94 -0.75 4.13 4.68 1a67A16 VAL 45 HB 0.08 -0.00 0.28 -0.04 2.12 2.44 1a67A16 VAL 45 HG13 0.08 -0.02 -0.03 -0.04 0.97 0.96 1a67A16 VAL 45 HG23 0.30 0.03 -0.18 -0.04 0.95 1.06 1a67A16 ARG 46 H 0.05 0.25 0.34 -0.55 8.46 8.55 1a67A16 ARG 46 HA 0.02 0.16 0.61 -0.75 4.34 4.37 1a67A16 ARG 46 HB2 0.00 -0.01 -0.05 -0.04 1.90 1.80 1a67A16 ARG 46 HB3 0.00 -0.01 0.17 -0.04 1.80 1.92 1a67A16 ARG 46 HG2 0.02 0.31 -0.13 -0.04 1.67 1.83 1a67A16 ARG 46 HG3 0.03 -0.17 -0.64 -0.04 1.67 0.84 1a67A16 ARG 46 HD2 -0.00 0.01 -0.01 -0.04 3.22 3.17 1a67A16 ARG 46 HD3 0.00 0.02 -0.05 -0.04 3.22 3.16 1a67A16 VAL 47 H -0.01 0.25 0.18 -0.55 8.24 8.11 1a67A16 VAL 47 HA -0.03 0.11 1.02 -0.75 4.13 4.47 1a67A16 VAL 47 HB -0.02 0.03 0.07 -0.04 2.12 2.17 1a67A16 VAL 47 HG13 -0.05 -0.04 -0.11 -0.04 0.97 0.72 1a67A16 VAL 47 HG23 -0.02 0.01 -0.12 -0.04 0.95 0.78 1a67A16 ILE 48 H -0.05 0.44 0.31 -0.55 8.25 8.40 1a67A16 ILE 48 HA -0.03 0.10 0.64 -0.75 4.18 4.14 1a67A16 ILE 48 HB -0.04 -0.02 0.31 -0.04 1.89 2.09 1a67A16 ILE 48 HG12 -0.02 -0.04 0.01 -0.04 1.49 1.39 1a67A16 ILE 48 HG13 -0.03 0.08 0.13 -0.04 1.21 1.35 1a67A16 ILE 48 HG23 -0.02 -0.01 0.03 -0.04 0.93 0.88 1a67A16 ILE 48 HD13 -0.02 -0.03 -0.03 -0.04 0.88 0.76 1a67A16 SER 49 H -0.06 0.04 0.11 -0.55 8.46 8.01 1a67A16 SER 49 HA -0.04 0.04 0.26 -0.75 4.49 4.01 1a67A16 SER 49 HB2 -0.03 0.24 0.48 -0.04 3.95 4.61 1a67A16 SER 49 HB3 -0.03 -0.07 -0.26 -0.04 3.93 3.53 1a67A16 ALA 50 H -0.04 0.22 0.15 -0.55 8.40 8.17 1a67A16 ALA 50 HA -0.04 0.33 1.04 -0.75 4.34 4.90 1a67A16 ALA 50 HB3 -0.06 -0.03 -0.00 -0.04 1.41 1.28 1a67A16 LYS 51 H -0.01 0.62 0.34 -0.55 8.42 8.81 1a67A16 LYS 51 HA -0.02 0.12 1.06 -0.75 4.32 4.72 1a67A16 LYS 51 HB2 0.01 0.00 0.07 -0.04 1.87 1.91 1a67A16 LYS 51 HB3 0.00 0.08 0.00 -0.04 1.79 1.83 1a67A16 LYS 51 HG2 -0.02 -0.09 -0.36 -0.04 1.46 0.95 1a67A16 LYS 51 HG3 -0.01 0.02 -0.08 -0.04 1.46 1.35 1a67A16 LYS 51 HD2 -0.00 0.04 -0.12 -0.04 1.69 1.57 1a67A16 LYS 51 HD3 -0.01 -0.01 -0.09 -0.04 1.68 1.52 1a67A16 LYS 51 HE2 -0.01 -0.02 -0.08 -0.04 2.99 2.84 1a67A16 LYS 51 HE3 -0.00 0.01 -0.07 -0.04 2.99 2.88 1a67A16 ARG 52 H 0.00 0.65 0.37 -0.55 8.46 8.93 1a67A16 ARG 52 HA 0.15 0.32 1.19 -0.75 4.34 5.25 1a67A16 ARG 52 HB2 0.22 -0.00 -0.04 -0.04 1.90 2.03 1a67A16 ARG 52 HB3 -0.04 -0.12 -0.14 -0.04 1.80 1.46 1a67A16 ARG 52 HG2 -0.10 -0.11 -0.11 -0.04 1.67 1.30 1a67A16 ARG 52 HG3 -0.02 0.22 0.11 -0.04 1.67 1.94 1a67A16 ARG 52 HD2 0.02 0.02 -0.18 -0.04 3.22 3.04 1a67A16 ARG 52 HD3 0.07 -0.03 -0.19 -0.04 3.22 3.02 1a67A16 GLN 53 H 0.09 0.58 0.40 -0.55 8.47 9.00 1a67A16 GLN 53 HA 0.03 0.19 1.00 -0.75 4.36 4.82 1a67A16 GLN 53 HB2 0.03 0.06 0.08 -0.04 2.15 2.28 1a67A16 GLN 53 HB3 0.03 -0.04 -0.03 -0.04 2.02 1.95 1a67A16 GLN 53 HG2 0.04 -0.01 0.12 -0.04 2.40 2.50 1a67A16 GLN 53 HG3 0.04 0.02 -0.16 -0.04 2.39 2.25 1a67A16 GLN 53 HE21 0.04 0.02 -0.08 -0.04 6.97 6.91 1a67A16 GLN 53 HE22 0.04 -0.01 -0.08 -0.04 7.69 7.60 1a67A16 LEU 54 H 0.02 0.27 0.21 -0.55 8.37 8.33 1a67A16 LEU 54 HA -0.01 0.17 1.00 -0.75 4.35 4.76 1a67A16 LEU 54 HB2 0.00 0.15 0.14 -0.04 1.64 1.89 1a67A16 LEU 54 HB3 0.02 -0.06 -0.17 -0.04 1.64 1.38 1a67A16 LEU 54 HG 0.02 -0.01 -0.04 -0.04 1.64 1.56 1a67A16 LEU 54 HD13 0.02 -0.00 0.13 -0.04 0.93 1.03 1a67A16 LEU 54 HD23 0.03 -0.02 -0.26 -0.04 0.89 0.60 1a67A16 VAL 55 H 0.02 0.36 0.01 -0.55 8.24 8.08 1a67A16 VAL 55 HA 0.05 0.10 0.49 -0.75 4.13 4.02 1a67A16 VAL 55 HB 0.07 -0.00 0.14 -0.04 2.12 2.29 1a67A16 VAL 55 HG13 0.04 0.00 0.03 -0.04 0.97 1.00 1a67A16 VAL 55 HG23 0.07 -0.01 -0.18 -0.04 0.95 0.79 1a67A16 SER 56 H 0.07 0.20 0.05 -0.55 8.46 8.25 1a67A16 SER 56 HA 0.16 0.02 0.41 -0.75 4.49 4.32 1a67A16 SER 56 HB2 0.17 0.03 -0.23 -0.04 3.95 3.88 1a67A16 SER 56 HB3 0.50 0.04 0.38 -0.04 3.93 4.81 1a67A16 GLY 57 H 0.07 0.12 -0.75 -0.55 8.43 7.33 1a67A16 GLY 57 HA2 -0.11 0.13 0.73 -0.51 4.01 4.25 1a67A16 GLY 57 HA3 -0.28 0.11 0.40 -0.51 4.01 3.73 1a67A16 ILE 58 H -0.35 0.60 0.32 -0.55 8.25 8.26 1a67A16 ILE 58 HA -0.09 0.30 1.15 -0.75 4.18 4.79 1a67A16 ILE 58 HB -0.07 -0.09 -0.07 -0.04 1.89 1.62 1a67A16 ILE 58 HG12 -0.04 0.07 -0.40 -0.04 1.49 1.09 1a67A16 ILE 58 HG13 -0.13 -0.02 -0.08 -0.04 1.21 0.94 1a67A16 ILE 58 HG23 0.14 0.03 -0.03 -0.04 0.93 1.03 1a67A16 ILE 58 HD13 0.07 -0.01 -0.10 -0.04 0.88 0.80 1a67A16 LYS 59 H -0.03 0.55 0.31 -0.55 8.42 8.70 1a67A16 LYS 59 HA -0.38 0.20 0.90 -0.75 4.32 4.29 1a67A16 LYS 59 HB2 -0.12 0.00 -0.14 -0.04 1.87 1.57 1a67A16 LYS 59 HB3 -0.01 -0.07 0.08 -0.04 1.79 1.75 1a67A16 LYS 59 HG2 0.02 0.16 -0.05 -0.04 1.46 1.55 1a67A16 LYS 59 HG3 0.15 -0.01 0.05 -0.04 1.46 1.61 1a67A16 LYS 59 HD2 0.06 -0.07 -0.08 -0.04 1.69 1.56 1a67A16 LYS 59 HD3 0.07 0.01 -0.09 -0.04 1.68 1.62 1a67A16 LYS 59 HE2 0.11 -0.01 -0.06 -0.04 2.99 2.99 1a67A16 LYS 59 HE3 0.25 0.00 -0.06 -0.04 2.99 3.13 1a67A16 TYR 60 H -0.34 0.29 0.26 -0.55 8.29 7.96 1a67A16 TYR 60 HA -0.01 0.28 1.02 -0.75 4.56 5.10 1a67A16 TYR 60 HB2 0.01 -0.12 0.09 -0.04 3.06 3.00 1a67A16 TYR 60 HB3 -0.00 0.02 0.05 -0.04 2.98 3.01 1a67A16 TYR 60 HD2 -0.00 0.08 -0.31 -0.04 7.15 6.88 1a67A16 TYR 60 HE2 -0.02 0.02 -0.11 -0.04 6.85 6.70 1a67A16 ILE 61 H 0.11 0.39 0.31 -0.55 8.25 8.51 1a67A16 ILE 61 HA 0.05 0.31 1.00 -0.75 4.18 4.79 1a67A16 ILE 61 HB 0.02 -0.01 0.01 -0.04 1.89 1.87 1a67A16 ILE 61 HG12 0.05 0.12 -0.05 -0.04 1.49 1.57 1a67A16 ILE 61 HG13 0.02 -0.27 0.42 -0.04 1.21 1.33 1a67A16 ILE 61 HG23 0.05 0.07 -0.12 -0.04 0.93 0.89 1a67A16 ILE 61 HD13 0.01 -0.01 -0.06 -0.04 0.88 0.79 1a67A16 LEU 62 H -0.07 0.59 0.32 -0.55 8.37 8.66 1a67A16 LEU 62 HA -0.10 0.37 1.21 -0.75 4.35 5.08 1a67A16 LEU 62 HB2 -0.20 0.03 0.09 -0.04 1.64 1.52 1a67A16 LEU 62 HB3 -0.11 -0.05 -0.02 -0.04 1.64 1.42 1a67A16 LEU 62 HG -0.98 -0.13 -0.03 -0.04 1.64 0.47 1a67A16 LEU 62 HD13 -0.52 0.01 -0.06 -0.04 0.93 0.32 1a67A16 LEU 62 HD23 -0.12 -0.04 0.06 -0.04 0.89 0.75 1a67A16 GLN 63 H -0.12 0.27 0.25 -0.55 8.47 8.33 1a67A16 GLN 63 HA -0.12 0.31 1.27 -0.75 4.36 5.06 1a67A16 GLN 63 HB2 -0.05 -0.07 0.26 -0.04 2.15 2.25 1a67A16 GLN 63 HB3 -0.03 0.05 0.12 -0.04 2.02 2.12 1a67A16 GLN 63 HG2 -0.05 0.04 -0.25 -0.04 2.40 2.10 1a67A16 GLN 63 HG3 -0.05 -0.00 0.04 -0.04 2.39 2.34 1a67A16 GLN 63 HE21 -0.01 0.01 -0.09 -0.04 6.97 6.84 1a67A16 GLN 63 HE22 -0.01 0.02 -0.05 -0.04 7.69 7.60 1a67A16 VAL 64 H -0.18 0.35 0.25 -0.55 8.24 8.10 1a67A16 VAL 64 HA -0.05 0.07 0.90 -0.75 4.13 4.30 1a67A16 VAL 64 HB 0.07 0.08 0.07 -0.04 2.12 2.29 1a67A16 VAL 64 HG13 -0.46 -0.00 -0.09 -0.04 0.97 0.38 1a67A16 VAL 64 HG23 0.28 -0.02 -0.10 -0.04 0.95 1.07 1a67A16 GLU 65 H 0.03 0.44 0.26 -0.55 8.60 8.79 1a67A16 GLU 65 HA 0.06 0.18 1.07 -0.75 4.29 4.85 1a67A16 GLU 65 HB2 0.01 0.02 0.01 -0.04 2.09 2.08 1a67A16 GLU 65 HB3 0.02 -0.10 0.23 -0.04 1.99 2.09 1a67A16 GLU 65 HG2 -0.04 -0.00 -0.04 -0.04 2.34 2.21 1a67A16 GLU 65 HG3 0.03 0.00 -0.22 -0.04 2.34 2.12 1a67A16 ILE 66 H 0.13 0.43 0.29 -0.55 8.25 8.55 1a67A16 ILE 66 HA 0.20 0.05 1.10 -0.75 4.18 4.78 1a67A16 ILE 66 HB 0.29 0.19 0.06 -0.04 1.89 2.39 1a67A16 ILE 66 HG12 0.19 -0.05 -0.04 -0.04 1.49 1.54 1a67A16 ILE 66 HG13 0.17 0.02 -0.07 -0.04 1.21 1.28 1a67A16 ILE 66 HG23 0.24 -0.05 -0.16 -0.04 0.93 0.91 1a67A16 ILE 66 HD13 0.27 -0.01 -0.13 -0.04 0.88 0.97 1a67A16 GLY 67 H 0.36 0.50 0.26 -0.55 8.43 9.01 1a67A16 GLY 67 HA2 0.12 0.07 0.99 -0.51 4.01 4.68 1a67A16 GLY 67 HA3 0.18 -0.00 0.39 -0.51 4.01 4.07 1a67A16 ARG 68 H -0.02 0.31 0.35 -0.55 8.46 8.55 1a67A16 ARG 68 HA 0.11 0.20 1.09 -0.75 4.34 4.98 1a67A16 ARG 68 HB2 0.03 -0.03 0.23 -0.04 1.90 2.08 1a67A16 ARG 68 HB3 0.05 0.04 0.34 -0.04 1.80 2.19 1a67A16 ARG 68 HG2 0.07 -0.08 -0.15 -0.04 1.67 1.46 1a67A16 ARG 68 HG3 0.02 -0.05 0.02 -0.04 1.67 1.62 1a67A16 ARG 68 HD2 0.03 -0.03 0.08 -0.04 3.22 3.26 1a67A16 ARG 68 HD3 0.04 0.02 -0.04 -0.04 3.22 3.20 1a67A16 THR 69 H 0.04 0.18 0.00 -0.55 8.28 7.95 1a67A16 THR 69 HA -0.05 0.16 0.52 -0.75 4.39 4.27 1a67A16 THR 69 HB -0.33 0.07 -0.38 -0.04 4.32 3.64 1a67A16 THR 69 HG23 -0.36 0.06 -0.71 -0.04 1.22 0.18 1a67A16 THR 70 H -0.01 0.48 0.18 -0.55 8.28 8.38 1a67A16 THR 70 HA 0.08 0.16 0.76 -0.75 4.39 4.63 1a67A16 THR 70 HB 0.03 -0.03 0.02 -0.04 4.32 4.30 1a67A16 THR 70 HG23 0.03 -0.01 0.03 -0.04 1.22 1.23 1a67A16 CYS 71 H 0.10 0.12 -0.35 -0.55 8.50 7.83 1a67A16 CYS 71 HA 0.28 0.28 0.95 -0.75 4.58 5.34 1a67A16 CYS 71 HB2 -0.06 -0.06 -0.06 -0.04 2.97 2.74 1a67A16 CYS 71 HB3 -0.04 0.13 -0.00 -0.04 2.97 3.02 1a67A16 PRO 72 HA -0.53 0.14 0.14 -0.51 4.44 3.68 1a67A16 PRO 72 HB2 -0.34 -0.02 0.31 -0.04 2.28 2.19 1a67A16 PRO 72 HB3 -1.02 0.23 0.29 -0.04 2.02 1.48 1a67A16 PRO 72 HG2 -0.23 0.06 0.11 -0.04 2.03 1.93 1a67A16 PRO 72 HG3 -0.42 -0.02 0.14 -0.04 2.03 1.68 1a67A16 PRO 72 HD2 -0.15 0.08 0.11 -0.04 3.68 3.68 1a67A16 PRO 72 HD3 -0.17 0.10 0.25 -0.04 3.65 3.78 1a67A16 LYS 73 H -0.14 0.25 -0.75 -0.55 8.42 7.23 1a67A16 LYS 73 HA -0.08 -0.07 0.24 -0.75 4.32 3.65 1a67A16 LYS 73 HB2 -0.02 0.01 -0.09 -0.04 1.87 1.73 1a67A16 LYS 73 HB3 -0.06 0.25 -0.26 -0.04 1.79 1.67 1a67A16 LYS 73 HG2 -0.05 0.21 -0.05 -0.04 1.46 1.53 1a67A16 LYS 73 HG3 -0.07 -0.19 0.05 -0.04 1.46 1.21 1a67A16 LYS 73 HD2 -0.02 -0.03 -0.08 -0.04 1.69 1.52 1a67A16 LYS 73 HD3 -0.00 0.08 -0.07 -0.04 1.68 1.65 1a67A16 LYS 73 HE2 -0.05 0.00 -0.09 -0.04 2.99 2.80 1a67A16 LYS 73 HE3 -0.11 -0.09 -0.06 -0.04 2.99 2.69 1a67A16 SER 74 H -0.07 0.02 -0.03 -0.55 8.46 7.84 1a67A16 SER 74 HA -0.06 0.27 0.76 -0.75 4.49 4.71 1a67A16 SER 74 HB2 -0.05 -0.05 0.07 -0.04 3.95 3.87 1a67A16 SER 74 HB3 -0.04 0.01 0.22 -0.04 3.93 4.08 1a67A16 SER 75 H -0.04 0.13 0.17 -0.55 8.46 8.18 1a67A16 SER 75 HA -0.03 -0.00 0.34 -0.75 4.49 4.04 1a67A16 SER 75 HB2 -0.03 0.03 -0.51 -0.04 3.95 3.40 1a67A16 SER 75 HB3 -0.02 -0.06 -0.07 -0.04 3.93 3.75 1a67A16 GLY 76 H -0.03 0.18 0.24 -0.55 8.43 8.28 1a67A16 GLY 76 HA2 -0.02 0.05 0.44 -0.51 4.01 3.98 1a67A16 GLY 76 HA3 -0.02 0.05 0.33 -0.51 4.01 3.86 1a67A16 ASP 77 H -0.01 0.08 0.10 -0.55 8.40 8.01 1a67A16 ASP 77 HA -0.01 -0.02 0.42 -0.75 4.63 4.27 1a67A16 ASP 77 HB2 -0.01 0.23 -0.05 -0.04 2.71 2.84 1a67A16 ASP 77 HB3 -0.01 0.04 0.06 -0.04 2.70 2.75 1a67A16 LEU 78 H -0.01 0.13 0.16 -0.55 8.37 8.11 1a67A16 LEU 78 HA -0.02 0.23 0.83 -0.75 4.35 4.65 1a67A16 LEU 78 HB2 -0.01 0.03 -0.05 -0.04 1.64 1.58 1a67A16 LEU 78 HB3 -0.01 0.02 0.04 -0.04 1.64 1.65 1a67A16 LEU 78 HG -0.01 -0.02 -0.94 -0.04 1.64 0.62 1a67A16 LEU 78 HD13 -0.01 -0.00 -0.05 -0.04 0.93 0.84 1a67A16 LEU 78 HD23 -0.01 0.01 -0.11 -0.04 0.89 0.74 1a67A16 GLN 79 H -0.01 0.20 -0.05 -0.55 8.47 8.06 1a67A16 GLN 79 HA -0.00 0.08 0.49 -0.75 4.36 4.18 1a67A16 GLN 79 HB2 -0.01 -0.02 -0.35 -0.04 2.15 1.74 1a67A16 GLN 79 HB3 -0.00 -0.07 0.08 -0.04 2.02 1.99 1a67A16 GLN 79 HG2 0.00 -0.03 0.12 -0.04 2.40 2.44 1a67A16 GLN 79 HG3 -0.00 0.22 0.16 -0.04 2.39 2.73 1a67A16 GLN 79 HE21 -0.00 0.01 0.01 -0.04 6.97 6.96 1a67A16 GLN 79 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 1a67A16 SER 80 H -0.00 0.08 0.00 -0.55 8.46 8.00 1a67A16 SER 80 HA 0.01 0.25 0.92 -0.75 4.49 4.91 1a67A16 SER 80 HB2 0.01 0.02 0.15 -0.04 3.95 4.09 1a67A16 SER 80 HB3 0.01 0.06 -0.02 -0.04 3.93 3.94 1a67A16 CYS 81 H 0.00 0.06 0.10 -0.55 8.50 8.11 1a67A16 CYS 81 HA -0.01 0.01 0.37 -0.75 4.58 4.19 1a67A16 CYS 81 HB2 -0.04 0.10 -0.47 -0.04 2.97 2.52 1a67A16 CYS 81 HB3 -0.09 0.00 -0.03 -0.04 2.97 2.81 1a67A16 GLU 82 H -0.06 0.15 0.17 -0.55 8.60 8.31 1a67A16 GLU 82 HA -0.08 0.18 0.58 -0.75 4.29 4.22 1a67A16 GLU 82 HB2 0.05 0.15 0.05 -0.04 2.09 2.29 1a67A16 GLU 82 HB3 0.07 -0.00 0.12 -0.04 1.99 2.14 1a67A16 GLU 82 HG2 0.03 0.33 -0.45 -0.04 2.34 2.20 1a67A16 GLU 82 HG3 0.02 -0.27 -0.70 -0.04 2.34 1.34 1a67A16 PHE 83 H 0.09 0.19 0.14 -0.55 8.34 8.21 1a67A16 PHE 83 HA -0.17 0.13 0.73 -0.75 4.62 4.55 1a67A16 PHE 83 HB2 -0.79 -0.13 0.08 -0.04 3.15 2.27 1a67A16 PHE 83 HB3 -0.61 0.17 0.30 -0.04 3.06 2.88 1a67A16 PHE 83 HD2 -0.07 0.02 -0.01 -0.04 7.28 7.19 1a67A16 PHE 83 HE2 0.11 -0.02 -0.11 -0.04 7.38 7.32 1a67A16 PHE 83 HZ 0.11 0.05 -0.09 -0.04 7.32 7.35 1a67A16 HIS 84 H -0.06 0.05 -0.77 -0.55 8.41 7.08 1a67A16 HIS 84 HA 0.03 0.06 0.20 -0.75 4.63 4.17 1a67A16 HIS 84 HB2 0.03 -0.21 0.14 -0.04 3.26 3.18 1a67A16 HIS 84 HB3 0.02 0.34 0.34 -0.04 3.20 3.86 1a67A16 HIS 84 HD2 -0.06 0.13 -0.09 -0.04 6.97 6.91 1a67A16 HIS 84 HE1 0.16 -0.05 -0.23 -0.04 7.75 7.58 1a67A16 ASP 85 H 0.15 0.22 0.05 -0.55 8.40 8.27 1a67A16 ASP 85 HA 0.12 0.21 0.84 -0.75 4.63 5.06 1a67A16 ASP 85 HB2 0.04 0.02 0.19 -0.04 2.71 2.92 1a67A16 ASP 85 HB3 0.05 0.03 0.01 -0.04 2.70 2.74 1a67A16 GLU 86 H 0.01 0.11 -0.35 -0.55 8.60 7.82 1a67A16 GLU 86 HA -0.02 0.17 0.57 -0.75 4.29 4.25 1a67A16 GLU 86 HB2 -0.13 -0.03 -0.10 -0.04 2.09 1.80 1a67A16 GLU 86 HB3 -0.11 -0.10 -0.04 -0.04 1.99 1.70 1a67A16 GLU 86 HG2 -0.02 0.01 0.17 -0.04 2.34 2.47 1a67A16 GLU 86 HG3 -0.02 0.13 -0.25 -0.04 2.34 2.16 1a67A16 PRO 87 HA 0.12 0.11 0.44 -0.51 4.44 4.60 1a67A16 PRO 87 HB2 0.08 0.07 -0.03 -0.04 2.28 2.36 1a67A16 PRO 87 HB3 0.19 0.04 0.03 -0.04 2.02 2.24 1a67A16 PRO 87 HG2 0.04 0.07 0.01 -0.04 2.03 2.11 1a67A16 PRO 87 HG3 0.08 0.09 0.00 -0.04 2.03 2.16 1a67A16 PRO 87 HD2 0.01 0.10 0.17 -0.04 3.68 3.92 1a67A16 PRO 87 HD3 0.06 0.20 -0.01 -0.04 3.65 3.86 1a67A16 GLU 88 H -0.03 0.13 -0.13 -0.55 8.60 8.03 1a67A16 GLU 88 HA 0.00 0.08 0.37 -0.75 4.29 3.98 1a67A16 GLU 88 HB2 -0.02 -0.04 0.07 -0.04 2.09 2.05 1a67A16 GLU 88 HB3 -0.02 0.06 -0.07 -0.04 1.99 1.93 1a67A16 GLU 88 HG2 -0.00 0.03 0.03 -0.04 2.34 2.35 1a67A16 GLU 88 HG3 0.00 0.01 0.06 -0.04 2.34 2.37 1a67A16 MET 89 H -0.10 0.06 -0.69 -0.55 8.47 7.20 1a67A16 MET 89 HA -0.02 0.21 0.84 -0.75 4.52 4.81 1a67A16 MET 89 HB2 -0.04 0.03 0.13 -0.04 2.15 2.24 1a67A16 MET 89 HB3 -0.04 -0.05 -0.08 -0.04 2.03 1.81 1a67A16 MET 89 HG2 -0.20 0.13 -0.20 -0.04 2.63 2.32 1a67A16 MET 89 HG3 -0.10 0.01 0.01 -0.04 2.56 2.43 1a67A16 MET 89 HE3 -0.03 0.01 -0.02 -0.04 2.10 2.01 1a67A16 ALA 90 H 0.02 0.41 -0.45 -0.55 8.40 7.83 1a67A16 ALA 90 HA 0.25 -0.04 0.32 -0.75 4.34 4.12 1a67A16 ALA 90 HB3 0.27 -0.01 0.03 -0.04 1.41 1.66 1a67A16 LYS 91 H -0.04 0.08 0.07 -0.55 8.42 7.97 1a67A16 LYS 91 HA 0.05 0.11 0.75 -0.75 4.32 4.47 1a67A16 LYS 91 HB2 0.03 -0.03 0.13 -0.04 1.87 1.95 1a67A16 LYS 91 HB3 -0.02 -0.05 0.13 -0.04 1.79 1.81 1a67A16 LYS 91 HG2 0.02 -0.04 0.17 -0.04 1.46 1.57 1a67A16 LYS 91 HG3 0.00 0.48 -0.26 -0.04 1.46 1.65 1a67A16 LYS 91 HD2 0.02 -0.04 0.01 -0.04 1.69 1.64 1a67A16 LYS 91 HD3 0.01 -0.07 0.04 -0.04 1.68 1.62 1a67A16 LYS 91 HE2 -0.01 0.08 0.04 -0.04 2.99 3.06 1a67A16 LYS 91 HE3 0.00 -0.07 0.02 -0.04 2.99 2.91 1a67A16 TYR 92 H 0.18 0.17 0.12 -0.55 8.29 8.22 1a67A16 TYR 92 HA 0.00 0.15 1.05 -0.75 4.56 5.01 1a67A16 TYR 92 HB2 -0.08 -0.02 -0.01 -0.04 3.06 2.91 1a67A16 TYR 92 HB3 -0.10 0.02 0.06 -0.04 2.98 2.91 1a67A16 TYR 92 HD2 -0.36 0.01 -0.13 -0.04 7.15 6.63 1a67A16 TYR 92 HE2 -1.63 -0.00 -0.02 -0.04 6.85 5.16 1a67A16 THR 93 H 0.17 0.52 0.30 -0.55 8.28 8.72 1a67A16 THR 93 HA 0.08 -0.01 0.61 -0.75 4.39 4.31 1a67A16 THR 93 HB 0.09 0.01 -0.06 -0.04 4.32 4.32 1a67A16 THR 93 HG23 0.05 -0.06 0.15 -0.04 1.22 1.32 1a67A16 THR 94 H 0.06 0.03 0.24 -0.55 8.28 8.06 1a67A16 THR 94 HA 0.06 0.23 1.01 -0.75 4.39 4.94 1a67A16 THR 94 HB 0.03 -0.01 0.10 -0.04 4.32 4.40 1a67A16 THR 94 HG23 0.03 -0.04 -0.01 -0.04 1.22 1.17 1a67A16 CYS 95 H 0.06 0.70 0.45 -0.55 8.50 9.16 1a67A16 CYS 95 HA 0.10 0.07 0.79 -0.75 4.58 4.79 1a67A16 CYS 95 HB2 0.16 0.05 -0.18 -0.04 2.97 2.97 1a67A16 CYS 95 HB3 0.27 -0.01 -0.04 -0.04 2.97 3.14 1a67A16 THR 96 H 0.16 0.25 0.01 -0.55 8.28 8.16 1a67A16 THR 96 HA -0.14 0.27 1.22 -0.75 4.39 4.99 1a67A16 THR 96 HB 0.04 0.02 0.20 -0.04 4.32 4.55 1a67A16 THR 96 HG23 -0.02 -0.00 -0.24 -0.04 1.22 0.91 1a67A16 PHE 97 H -0.53 0.28 0.33 -0.55 8.34 7.87 1a67A16 PHE 97 HA 0.01 0.20 1.04 -0.75 4.62 5.12 1a67A16 PHE 97 HB2 0.03 -0.04 -0.05 -0.04 3.15 3.04 1a67A16 PHE 97 HB3 0.01 0.11 0.09 -0.04 3.06 3.23 1a67A16 PHE 97 HD2 0.05 -0.08 -0.18 -0.04 7.28 7.03 1a67A16 PHE 97 HE2 0.08 -0.01 -0.10 -0.04 7.38 7.30 1a67A16 PHE 97 HZ 0.10 0.02 -0.10 -0.04 7.32 7.30 1a67A16 VAL 98 H 0.14 0.48 0.29 -0.55 8.24 8.60 1a67A16 VAL 98 HA 0.08 0.33 1.12 -0.75 4.13 4.91 1a67A16 VAL 98 HB 0.05 -0.11 0.16 -0.04 2.12 2.18 1a67A16 VAL 98 HG13 0.06 0.03 0.01 -0.04 0.97 1.04 1a67A16 VAL 98 HG23 0.06 0.00 -0.20 -0.04 0.95 0.77 1a67A16 VAL 99 H 0.07 0.30 0.15 -0.55 8.24 8.21 1a67A16 VAL 99 HA -0.08 0.15 0.79 -0.75 4.13 4.24 1a67A16 VAL 99 HB -0.38 -0.18 0.16 -0.04 2.12 1.68 1a67A16 VAL 99 HG13 -0.16 0.04 0.12 -0.04 0.97 0.93 1a67A16 VAL 99 HG23 0.25 0.01 -0.03 -0.04 0.95 1.14 1a67A16 TYR 100 H -0.12 0.49 0.20 -0.55 8.29 8.31 1a67A16 TYR 100 HA -0.24 0.28 1.09 -0.75 4.56 4.93 1a67A16 TYR 100 HB2 -0.12 -0.02 -0.13 -0.04 3.06 2.74 1a67A16 TYR 100 HB3 -0.14 -0.04 0.05 -0.04 2.98 2.81 1a67A16 TYR 100 HD2 -0.10 -0.01 -0.16 -0.04 7.15 6.83 1a67A16 TYR 100 HE2 -0.02 -0.03 -0.12 -0.04 6.85 6.64 1a67A16 SER 101 H -0.64 0.67 0.23 -0.55 8.46 8.18 1a67A16 SER 101 HA -0.20 0.45 0.82 -0.75 4.49 4.81 1a67A16 SER 101 HB2 -0.14 -0.04 -0.18 -0.04 3.95 3.55 1a67A16 SER 101 HB3 -0.32 -0.08 -0.10 -0.04 3.93 3.38 1a67A16 ILE 102 H -0.25 0.58 0.04 -0.55 8.25 8.07 1a67A16 ILE 102 HA -0.50 0.09 0.51 -0.75 4.18 3.53 1a67A16 ILE 102 HB -0.61 0.07 -0.59 -0.04 1.89 0.73 1a67A16 ILE 102 HG12 -3.83 -0.06 0.01 -0.04 1.49 -2.43 1a67A16 ILE 102 HG13 -0.91 0.03 0.21 -0.04 1.21 0.50 1a67A16 ILE 102 HG23 -1.41 -0.06 -0.25 -0.04 0.93 -0.84 1a67A16 ILE 102 HD13 -0.15 0.03 -0.07 -0.04 0.88 0.64 1a67A16 PRO 103 HA -0.12 0.07 0.62 -0.51 4.44 4.50 1a67A16 PRO 103 HB2 0.05 0.09 0.02 -0.04 2.28 2.41 1a67A16 PRO 103 HB3 -0.04 0.03 0.12 -0.04 2.02 2.09 1a67A16 PRO 103 HG2 0.21 0.07 0.11 -0.04 2.03 2.39 1a67A16 PRO 103 HG3 0.00 0.10 0.12 -0.04 2.03 2.22 1a67A16 PRO 103 HD2 -1.23 0.12 0.23 -0.04 3.68 2.76 1a67A16 PRO 103 HD3 -0.38 0.17 0.25 -0.04 3.65 3.65 1a67A16 TRP 104 H -0.52 0.16 -0.02 -0.55 7.97 7.04 1a67A16 TRP 104 HA 0.02 0.18 0.55 -0.75 4.62 4.61 1a67A16 TRP 104 HB2 0.02 0.05 0.17 -0.04 3.23 3.43 1a67A16 TRP 104 HB3 0.02 -0.01 0.08 -0.04 3.23 3.28 1a67A16 TRP 104 HD1 0.04 0.04 -0.17 -0.04 7.22 7.09 1a67A16 TRP 104 HE1 0.09 0.02 -0.11 -0.04 10.20 10.17 1a67A16 TRP 104 HE3 0.02 -0.02 0.05 -0.04 7.59 7.60 1a67A16 TRP 104 HZ2 0.13 0.03 -0.06 -0.04 7.44 7.50 1a67A16 TRP 104 HZ3 0.01 0.08 0.02 -0.04 7.13 7.20 1a67A16 TRP 104 HH2 0.02 -0.02 -0.12 -0.04 7.19 7.03 1a67A16 LEU 105 H -0.25 -0.07 -0.95 -0.55 8.37 6.54 1a67A16 LEU 105 HA 0.04 0.21 0.83 -0.75 4.35 4.67 1a67A16 LEU 105 HB2 -0.27 -0.11 -0.12 -0.04 1.64 1.10 1a67A16 LEU 105 HB3 -0.04 0.09 -0.13 -0.04 1.64 1.52 1a67A16 LEU 105 HG 0.04 -0.04 -0.15 -0.04 1.64 1.45 1a67A16 LEU 105 HD13 0.05 0.00 -0.01 -0.04 0.93 0.94 1a67A16 LEU 105 HD23 0.26 -0.08 -0.44 -0.04 0.89 0.58 1a67A16 ASN 106 H -0.14 0.15 0.10 -0.55 8.53 8.09 1a67A16 ASN 106 HA -0.03 -0.02 0.32 -0.75 4.76 4.28 1a67A16 ASN 106 HB2 0.01 0.21 0.55 -0.04 2.88 3.60 1a67A16 ASN 106 HB3 0.01 -0.04 -0.07 -0.04 2.79 2.65 1a67A16 ASN 106 HD21 0.02 0.02 0.06 -0.04 7.03 7.10 1a67A16 ASN 106 HD22 0.01 -0.06 0.04 -0.04 7.74 7.70 1a67A16 GLN 107 H -0.10 0.18 0.33 -0.55 8.47 8.33 1a67A16 GLN 107 HA -0.08 -0.08 0.34 -0.75 4.36 3.79 1a67A16 GLN 107 HB2 -0.02 -0.06 -0.25 -0.04 2.15 1.79 1a67A16 GLN 107 HB3 0.00 0.37 0.24 -0.04 2.02 2.58 1a67A16 GLN 107 HG2 -0.00 0.04 0.05 -0.04 2.40 2.44 1a67A16 GLN 107 HG3 0.02 -0.06 0.16 -0.04 2.39 2.47 1a67A16 GLN 107 HE21 0.03 -0.02 0.07 -0.04 6.97 7.00 1a67A16 GLN 107 HE22 -0.00 0.00 -0.02 -0.04 7.69 7.63 1a67A16 ILE 108 H 0.00 0.03 0.18 -0.55 8.25 7.91 1a67A16 ILE 108 HA -0.10 -0.10 0.35 -0.75 4.18 3.58 1a67A16 ILE 108 HB 0.09 -0.06 0.10 -0.04 1.89 1.97 1a67A16 ILE 108 HG12 0.18 0.14 -0.15 -0.04 1.49 1.62 1a67A16 ILE 108 HG13 -0.05 -0.11 0.03 -0.04 1.21 1.03 1a67A16 ILE 108 HG23 0.13 0.01 -0.04 -0.04 0.93 0.99 1a67A16 ILE 108 HD13 0.29 -0.02 -0.03 -0.04 0.88 1.08 1a67A16 LYS 109 H -0.07 -0.06 0.15 -0.55 8.42 7.88 1a67A16 LYS 109 HA 0.14 0.15 0.63 -0.75 4.32 4.49 1a67A16 LYS 109 HB2 0.02 0.17 -0.16 -0.04 1.87 1.86 1a67A16 LYS 109 HB3 0.00 -0.16 0.03 -0.04 1.79 1.62 1a67A16 LYS 109 HG2 -0.04 -0.10 0.03 -0.04 1.46 1.31 1a67A16 LYS 109 HG3 0.08 0.08 0.13 -0.04 1.46 1.71 1a67A16 LYS 109 HD2 0.03 0.02 -0.06 -0.04 1.69 1.64 1a67A16 LYS 109 HD3 0.02 0.04 -0.14 -0.04 1.68 1.56 1a67A16 LYS 109 HE2 0.00 -0.03 -0.09 -0.04 2.99 2.83 1a67A16 LYS 109 HE3 -0.02 -0.05 -0.09 -0.04 2.99 2.79 1a67A16 LEU 110 H -0.34 0.27 0.05 -0.55 8.37 7.80 1a67A16 LEU 110 HA -0.46 0.10 0.97 -0.75 4.35 4.20 1a67A16 LEU 110 HB2 -2.31 -0.02 -0.06 -0.04 1.64 -0.79 1a67A16 LEU 110 HB3 -0.73 0.06 0.15 -0.04 1.64 1.07 1a67A16 LEU 110 HG -0.31 -0.01 -0.08 -0.04 1.64 1.19 1a67A16 LEU 110 HD13 -0.14 0.02 -0.10 -0.04 0.93 0.67 1a67A16 LEU 110 HD23 -0.19 -0.02 -0.28 -0.04 0.89 0.36 1a67A16 LEU 111 H -0.11 0.13 0.03 -0.55 8.37 7.87 1a67A16 LEU 111 HA -0.11 0.01 0.36 -0.75 4.35 3.86 1a67A16 LEU 111 HB2 0.01 -0.02 0.03 -0.04 1.64 1.62 1a67A16 LEU 111 HB3 -0.02 -0.04 0.21 -0.04 1.64 1.75 1a67A16 LEU 111 HG -0.09 0.01 -0.07 -0.04 1.64 1.45 1a67A16 LEU 111 HD13 -0.31 -0.01 -0.02 -0.04 0.93 0.54 1a67A16 LEU 111 HD23 -0.00 -0.00 -0.06 -0.04 0.89 0.78 1a67A16 GLU 112 H -0.03 0.23 0.12 -0.55 8.60 8.38 1a67A16 GLU 112 HA -0.06 0.10 0.33 -0.75 4.29 3.90 1a67A16 GLU 112 HB2 -0.02 -0.05 0.18 -0.04 2.09 2.16 1a67A16 GLU 112 HB3 -0.04 0.20 0.25 -0.04 1.99 2.35 1a67A16 GLU 112 HG2 -0.03 -0.24 -0.61 -0.04 2.34 1.42 1a67A16 GLU 112 HG3 -0.00 0.02 -0.22 -0.04 2.34 2.10 1a67A16 SER 113 H -0.02 0.20 0.18 -0.55 8.46 8.27 1a67A16 SER 113 HA 0.13 0.11 0.91 -0.75 4.49 4.88 1a67A16 SER 113 HB2 0.00 -0.06 -0.02 -0.04 3.95 3.83 1a67A16 SER 113 HB3 -0.11 0.02 -0.02 -0.04 3.93 3.78 1a67A16 LYS 114 H 0.19 0.23 0.04 -0.55 8.42 8.33 1a67A16 LYS 114 HA 0.05 0.20 0.91 -0.75 4.32 4.72 1a67A16 LYS 114 HB2 0.08 0.29 0.28 -0.04 1.87 2.47 1a67A16 LYS 114 HB3 0.05 -0.06 0.12 -0.04 1.79 1.86 1a67A16 LYS 114 HG2 0.05 -0.01 -0.51 -0.04 1.46 0.95 1a67A16 LYS 114 HG3 0.04 -0.02 -0.09 -0.04 1.46 1.35 1a67A16 LYS 114 HD2 0.03 0.05 0.14 -0.04 1.69 1.86 1a67A16 LYS 114 HD3 0.02 -0.00 -0.03 -0.04 1.68 1.62 1a67A16 LYS 114 HE2 0.02 -0.00 -0.03 -0.04 2.99 2.94 1a67A16 LYS 114 HE3 0.03 -0.03 -0.02 -0.04 2.99 2.92 1a67A16 CYS 115 H 0.05 0.28 0.07 -0.55 8.50 8.35 1a67A16 CYS 115 HA 0.07 0.20 0.99 -0.75 4.58 5.09 1a67A16 CYS 115 HB2 0.06 0.02 -0.02 -0.04 2.97 2.99 1a67A16 CYS 115 HB3 0.10 0.18 0.35 -0.04 2.97 3.56 1a67A16 GLN 116 H 0.05 0.35 0.15 -0.55 8.47 8.48 1a67A16 GLN 116 HA 0.03 0.10 0.23 -0.75 4.36 3.97 1a67A16 GLN 116 HB2 0.02 0.27 -0.09 -0.04 2.15 2.31 1a67A16 GLN 116 HB3 0.03 -0.04 -0.11 -0.04 2.02 1.86 1a67A16 GLN 116 HG2 0.02 -0.01 0.08 -0.04 2.40 2.45 1a67A16 GLN 116 HG3 0.02 0.03 0.07 -0.04 2.39 2.46 1a67A16 GLN 116 HE21 0.02 0.00 0.03 -0.04 6.97 6.98 1a67A16 GLN 116 HE22 0.01 -0.01 0.01 -0.04 7.69 7.66