============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 23 0.840 0.955 -27.724 3.583 -99.200 -91.000 TRP 35 1.040 9.248 -38.364 -1.127 -99.200 -91.000 TRP6 35 1.020 10.284 -36.887 -2.648 -99.200 -91.000 PHE 38 1.000 7.567 -28.102 -1.219 -99.200 -91.000 TYR 40 0.840 16.069 -20.600 -2.015 -99.200 -91.000 TYR 71 0.840 12.896 -24.366 3.535 -99.200 -91.000 PHE 73 1.000 4.566 -31.143 5.484 -99.200 -91.000 PHE 86 1.000 -0.069 -33.082 8.272 -99.200 -91.000 TRP 91 1.040 19.425 -30.335 2.515 -99.200 -91.000 TRP6 91 1.020 20.462 -32.207 3.508 -99.200 -91.000 HIS 107 0.900 14.410 -16.513 1.543 -99.200 -91.000 PHE 114 1.000 3.778 -23.543 1.097 -99.200 -91.000 HIS 119 0.900 1.283 -32.799 14.526 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x67A3 GLY 1 HA2 0.00 -0.15 0.22 -0.51 4.01 3.57 1x67A3 GLY 1 HA3 0.00 -0.06 0.17 -0.51 4.01 3.61 1x67A3 SER 2 H -0.00 0.02 0.06 -0.55 8.46 7.99 1x67A3 SER 2 HA -0.00 -0.04 0.34 -0.75 4.49 4.04 1x67A3 SER 2 HB2 -0.00 -0.04 -0.26 -0.04 3.95 3.60 1x67A3 SER 2 HB3 -0.01 0.15 -0.01 -0.04 3.93 4.03 1x67A3 SER 3 H -0.01 0.01 0.14 -0.55 8.46 8.06 1x67A3 SER 3 HA -0.01 0.21 0.68 -0.75 4.49 4.62 1x67A3 SER 3 HB2 -0.01 -0.11 0.14 -0.04 3.95 3.93 1x67A3 SER 3 HB3 -0.01 0.06 0.00 -0.04 3.93 3.94 1x67A3 GLY 4 H -0.01 -0.04 0.10 -0.55 8.43 7.93 1x67A3 GLY 4 HA2 -0.01 0.06 0.24 -0.51 4.01 3.78 1x67A3 GLY 4 HA3 -0.01 0.19 0.68 -0.51 4.01 4.35 1x67A3 SER 5 H -0.02 0.18 0.11 -0.55 8.46 8.18 1x67A3 SER 5 HA -0.03 0.04 0.54 -0.75 4.49 4.28 1x67A3 SER 5 HB2 -0.02 -0.10 -0.10 -0.04 3.95 3.70 1x67A3 SER 5 HB3 -0.02 -0.01 -0.01 -0.04 3.93 3.84 1x67A3 SER 6 H -0.04 0.11 0.08 -0.55 8.46 8.06 1x67A3 SER 6 HA -0.03 0.01 0.31 -0.75 4.49 4.02 1x67A3 SER 6 HB2 -0.02 0.12 -0.41 -0.04 3.95 3.60 1x67A3 SER 6 HB3 -0.01 0.01 0.15 -0.04 3.93 4.03 1x67A3 GLY 7 H -0.01 0.17 0.10 -0.55 8.43 8.14 1x67A3 GLY 7 HA2 -0.00 0.07 0.34 -0.51 4.01 3.90 1x67A3 GLY 7 HA3 -0.01 0.18 0.89 -0.51 4.01 4.56 1x67A3 MET 8 H 0.00 0.22 -0.05 -0.55 8.47 8.10 1x67A3 MET 8 HA 0.05 0.20 0.83 -0.75 4.52 4.84 1x67A3 MET 8 HB2 0.04 0.02 0.06 -0.04 2.15 2.22 1x67A3 MET 8 HB3 0.07 0.01 0.21 -0.04 2.03 2.28 1x67A3 MET 8 HG2 0.02 0.16 -0.17 -0.04 2.63 2.60 1x67A3 MET 8 HG3 0.02 -0.00 -0.10 -0.04 2.56 2.43 1x67A3 MET 8 HE3 0.01 0.00 -0.00 -0.04 2.10 2.07 1x67A3 ALA 9 H -0.04 0.09 -0.19 -0.55 8.40 7.71 1x67A3 ALA 9 HA -0.34 0.24 0.83 -0.75 4.34 4.32 1x67A3 ALA 9 HB3 -0.14 0.04 -0.08 -0.04 1.41 1.19 1x67A3 ALA 10 H -0.97 0.15 0.09 -0.55 8.40 7.13 1x67A3 ALA 10 HA -0.08 -0.05 0.32 -0.75 4.34 3.77 1x67A3 ALA 10 HB3 -0.13 0.03 0.03 -0.04 1.41 1.31 1x67A3 ASN 11 H 0.01 0.05 0.04 -0.55 8.53 8.09 1x67A3 ASN 11 HA -0.08 0.15 0.76 -0.75 4.76 4.83 1x67A3 ASN 11 HB2 0.00 0.15 0.12 -0.04 2.88 3.10 1x67A3 ASN 11 HB3 -0.00 -0.02 0.25 -0.04 2.79 2.97 1x67A3 ASN 11 HD21 -0.03 0.00 0.04 -0.04 7.03 7.00 1x67A3 ASN 11 HD22 -0.03 0.05 -0.00 -0.04 7.74 7.72 1x67A3 LEU 12 H -0.14 0.32 0.06 -0.55 8.37 8.06 1x67A3 LEU 12 HA -0.15 0.23 0.74 -0.75 4.35 4.41 1x67A3 LEU 12 HB2 -0.32 0.06 0.03 -0.04 1.64 1.37 1x67A3 LEU 12 HB3 -0.43 0.06 0.08 -0.04 1.64 1.30 1x67A3 LEU 12 HG -0.27 -0.10 -0.38 -0.04 1.64 0.85 1x67A3 LEU 12 HD13 -0.30 0.06 -0.18 -0.04 0.93 0.47 1x67A3 LEU 12 HD23 -0.83 0.02 -0.13 -0.04 0.89 -0.08 1x67A3 SER 13 H -0.07 0.04 -0.38 -0.55 8.46 7.51 1x67A3 SER 13 HA -0.07 0.23 0.72 -0.75 4.49 4.62 1x67A3 SER 13 HB2 -0.05 0.05 0.03 -0.04 3.95 3.93 1x67A3 SER 13 HB3 -0.04 -0.06 0.09 -0.04 3.93 3.88 1x67A3 ARG 14 H -0.03 0.05 0.00 -0.55 8.46 7.93 1x67A3 ARG 14 HA -0.01 0.10 0.39 -0.75 4.34 4.07 1x67A3 ARG 14 HB2 -0.00 -0.01 0.10 -0.04 1.90 1.95 1x67A3 ARG 14 HB3 0.00 0.07 0.01 -0.04 1.80 1.84 1x67A3 ARG 14 HG2 -0.00 0.02 0.06 -0.04 1.67 1.70 1x67A3 ARG 14 HG3 -0.00 -0.05 0.10 -0.04 1.67 1.67 1x67A3 ARG 14 HD2 0.02 0.02 0.03 -0.04 3.22 3.24 1x67A3 ARG 14 HD3 0.01 0.03 0.00 -0.04 3.22 3.23 1x67A3 ASN 15 H -0.03 0.12 -0.28 -0.55 8.53 7.80 1x67A3 ASN 15 HA 0.00 0.22 0.78 -0.75 4.76 5.01 1x67A3 ASN 15 HB2 0.01 0.08 0.20 -0.04 2.88 3.12 1x67A3 ASN 15 HB3 0.03 -0.05 0.16 -0.04 2.79 2.89 1x67A3 ASN 15 HD21 0.00 0.32 0.05 -0.04 7.03 7.36 1x67A3 ASN 15 HD22 0.02 -0.02 -0.11 -0.04 7.74 7.59 1x67A3 GLY 16 H -0.03 0.48 -0.68 -0.55 8.43 7.65 1x67A3 GLY 16 HA2 -0.10 0.19 0.37 -0.51 4.01 3.96 1x67A3 GLY 16 HA3 -0.04 0.11 0.35 -0.51 4.01 3.92 1x67A3 PRO 17 HA 0.03 0.09 0.33 -0.51 4.44 4.37 1x67A3 PRO 17 HB2 0.02 0.02 -0.02 -0.04 2.28 2.25 1x67A3 PRO 17 HB3 0.01 0.06 0.06 -0.04 2.02 2.11 1x67A3 PRO 17 HG2 0.00 0.07 0.06 -0.04 2.03 2.13 1x67A3 PRO 17 HG3 0.00 0.06 0.07 -0.04 2.03 2.13 1x67A3 PRO 17 HD2 -0.00 0.11 0.06 -0.04 3.68 3.81 1x67A3 PRO 17 HD3 -0.01 0.16 0.17 -0.04 3.65 3.92 1x67A3 ALA 18 H 0.03 0.09 -0.50 -0.55 8.40 7.47 1x67A3 ALA 18 HA 0.05 0.08 0.39 -0.75 4.34 4.10 1x67A3 ALA 18 HB3 0.04 0.00 0.06 -0.04 1.41 1.47 1x67A3 LEU 19 H 0.06 0.75 0.05 -0.55 8.37 8.68 1x67A3 LEU 19 HA 0.40 -0.05 0.41 -0.75 4.35 4.36 1x67A3 LEU 19 HB2 -0.11 0.14 0.16 -0.04 1.64 1.79 1x67A3 LEU 19 HB3 -0.09 -0.03 -0.05 -0.04 1.64 1.42 1x67A3 LEU 19 HG 0.06 -0.08 0.12 -0.04 1.64 1.71 1x67A3 LEU 19 HD13 -0.15 0.04 -0.13 -0.04 0.93 0.64 1x67A3 LEU 19 HD23 0.16 -0.04 -0.35 -0.04 0.89 0.62 1x67A3 GLN 20 H 0.13 0.76 -0.03 -0.55 8.47 8.77 1x67A3 GLN 20 HA 0.47 0.05 0.36 -0.75 4.36 4.49 1x67A3 GLN 20 HB2 0.19 -0.01 0.05 -0.04 2.15 2.34 1x67A3 GLN 20 HB3 0.10 0.03 0.03 -0.04 2.02 2.15 1x67A3 GLN 20 HG2 0.09 -0.00 -0.25 -0.04 2.40 2.19 1x67A3 GLN 20 HG3 0.18 0.02 0.03 -0.04 2.39 2.57 1x67A3 GLN 20 HE21 0.04 0.01 -0.08 -0.04 6.97 6.90 1x67A3 GLN 20 HE22 0.03 -0.03 -0.04 -0.04 7.69 7.61 1x67A3 GLU 21 H 0.13 0.42 -0.46 -0.55 8.60 8.15 1x67A3 GLU 21 HA 0.04 -0.00 0.45 -0.75 4.29 4.04 1x67A3 GLU 21 HB2 0.04 0.07 0.16 -0.04 2.09 2.31 1x67A3 GLU 21 HB3 0.07 0.15 0.27 -0.04 1.99 2.44 1x67A3 GLU 21 HG2 0.02 -0.01 -0.26 -0.04 2.34 2.05 1x67A3 GLU 21 HG3 0.01 -0.04 0.00 -0.04 2.34 2.27 1x67A3 ALA 22 H 0.19 0.57 -0.00 -0.55 8.40 8.61 1x67A3 ALA 22 HA 0.06 0.00 0.38 -0.75 4.34 4.03 1x67A3 ALA 22 HB3 0.25 0.02 0.10 -0.04 1.41 1.74 1x67A3 TYR 23 H 0.25 0.27 -0.69 -0.55 8.29 7.57 1x67A3 TYR 23 HA 0.02 0.10 0.56 -0.75 4.56 4.49 1x67A3 TYR 23 HB2 -0.55 -0.04 -0.02 -0.04 3.06 2.41 1x67A3 TYR 23 HB3 -0.24 0.12 0.11 -0.04 2.98 2.93 1x67A3 TYR 23 HD2 -0.45 -0.04 0.01 -0.04 7.15 6.63 1x67A3 TYR 23 HE2 -0.48 0.01 -0.03 -0.04 6.85 6.30 1x67A3 VAL 24 H -0.01 0.47 0.01 -0.55 8.24 8.16 1x67A3 VAL 24 HA -0.36 0.05 0.43 -0.75 4.13 3.50 1x67A3 VAL 24 HB -0.04 0.06 0.15 -0.04 2.12 2.24 1x67A3 VAL 24 HG13 -0.08 -0.03 0.00 -0.04 0.97 0.83 1x67A3 VAL 24 HG23 -0.08 -0.02 0.02 -0.04 0.95 0.82 1x67A3 ARG 25 H -0.02 0.36 -0.39 -0.55 8.46 7.86 1x67A3 ARG 25 HA -0.04 0.05 0.55 -0.75 4.34 4.14 1x67A3 ARG 25 HB2 -0.02 0.06 0.06 -0.04 1.90 1.96 1x67A3 ARG 25 HB3 -0.05 0.02 -0.16 -0.04 1.80 1.57 1x67A3 ARG 25 HG2 -0.04 -0.05 -0.09 -0.04 1.67 1.46 1x67A3 ARG 25 HG3 -0.03 -0.03 -0.08 -0.04 1.67 1.50 1x67A3 ARG 25 HD2 -0.02 0.04 -0.20 -0.04 3.22 3.00 1x67A3 ARG 25 HD3 -0.06 -0.01 -0.09 -0.04 3.22 3.02 1x67A3 VAL 26 H 0.04 0.28 -0.18 -0.55 8.24 7.83 1x67A3 VAL 26 HA 0.01 0.23 0.25 -0.75 4.13 3.87 1x67A3 VAL 26 HB 0.38 0.04 -0.01 -0.04 2.12 2.49 1x67A3 VAL 26 HG13 -0.11 0.03 -0.29 -0.04 0.97 0.56 1x67A3 VAL 26 HG23 0.18 -0.05 -0.10 -0.04 0.95 0.95 1x67A3 VAL 27 H -0.08 0.11 -0.79 -0.55 8.24 6.93 1x67A3 VAL 27 HA 0.19 0.12 0.59 -0.75 4.13 4.28 1x67A3 VAL 27 HB -0.10 -0.09 0.01 -0.04 2.12 1.90 1x67A3 VAL 27 HG13 -0.85 -0.02 -0.10 -0.04 0.97 -0.05 1x67A3 VAL 27 HG23 -0.30 -0.01 -0.04 -0.04 0.95 0.57 1x67A3 THR 28 H -0.03 0.20 -0.32 -0.55 8.28 7.57 1x67A3 THR 28 HA 0.02 0.00 0.80 -0.75 4.39 4.45 1x67A3 THR 28 HB -0.03 0.04 0.29 -0.04 4.32 4.58 1x67A3 THR 28 HG23 -0.01 -0.12 0.02 -0.04 1.22 1.07 1x67A3 GLU 29 H 0.02 0.15 0.17 -0.55 8.60 8.40 1x67A3 GLU 29 HA 0.01 0.21 0.42 -0.75 4.29 4.18 1x67A3 GLU 29 HB2 0.00 -0.02 0.07 -0.04 2.09 2.11 1x67A3 GLU 29 HB3 0.01 0.06 0.09 -0.04 1.99 2.11 1x67A3 GLU 29 HG2 0.01 -0.11 0.08 -0.04 2.34 2.28 1x67A3 GLU 29 HG3 0.00 0.00 -0.22 -0.04 2.34 2.08 1x67A3 LYS 30 H -0.00 -0.03 -0.23 -0.55 8.42 7.61 1x67A3 LYS 30 HA -0.01 0.01 0.34 -0.75 4.32 3.91 1x67A3 LYS 30 HB2 -0.01 -0.03 0.10 -0.04 1.87 1.89 1x67A3 LYS 30 HB3 -0.01 -0.02 0.03 -0.04 1.79 1.75 1x67A3 LYS 30 HG2 -0.01 0.01 0.03 -0.04 1.46 1.46 1x67A3 LYS 30 HG3 -0.01 -0.03 0.01 -0.04 1.46 1.40 1x67A3 LYS 30 HD2 -0.01 0.00 -0.10 -0.04 1.69 1.54 1x67A3 LYS 30 HD3 -0.01 0.00 -0.15 -0.04 1.68 1.49 1x67A3 LYS 30 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.92 1x67A3 LYS 30 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1x67A3 SER 31 H -0.02 0.07 -0.21 -0.55 8.46 7.76 1x67A3 SER 31 HA -0.02 0.09 0.59 -0.75 4.49 4.40 1x67A3 SER 31 HB2 -0.03 -0.03 0.03 -0.04 3.95 3.89 1x67A3 SER 31 HB3 -0.04 0.04 -0.15 -0.04 3.93 3.74 1x67A3 PRO 32 HA -0.03 0.13 0.48 -0.51 4.44 4.51 1x67A3 PRO 32 HB2 -0.04 -0.11 0.10 -0.04 2.28 2.19 1x67A3 PRO 32 HB3 -0.02 0.05 0.09 -0.04 2.02 2.10 1x67A3 PRO 32 HG2 -0.05 -0.01 0.15 -0.04 2.03 2.08 1x67A3 PRO 32 HG3 -0.03 0.02 0.10 -0.04 2.03 2.09 1x67A3 PRO 32 HD2 -0.04 0.07 0.13 -0.04 3.68 3.79 1x67A3 PRO 32 HD3 -0.02 0.15 0.20 -0.04 3.65 3.94 1x67A3 THR 33 H -0.04 0.40 0.01 -0.55 8.28 8.10 1x67A3 THR 33 HA -0.21 -0.09 0.36 -0.75 4.39 3.69 1x67A3 THR 33 HB -0.06 0.25 -0.41 -0.04 4.32 4.05 1x67A3 THR 33 HG23 -0.15 -0.01 -0.11 -0.04 1.22 0.90 1x67A3 ASP 34 H -0.12 0.21 0.24 -0.55 8.40 8.18 1x67A3 ASP 34 HA 0.03 0.33 0.87 -0.75 4.63 5.11 1x67A3 ASP 34 HB2 0.08 -0.02 0.16 -0.04 2.71 2.88 1x67A3 ASP 34 HB3 0.25 -0.20 0.08 -0.04 2.70 2.78 1x67A3 TRP 35 H -0.29 0.21 0.29 -0.55 7.97 7.63 1x67A3 TRP 35 HA 0.01 0.44 0.94 -0.75 4.62 5.25 1x67A3 TRP 35 HB2 -0.00 -0.09 0.08 -0.04 3.23 3.18 1x67A3 TRP 35 HB3 -0.01 -0.01 -0.14 -0.04 3.23 3.03 1x67A3 TRP 35 HD1 -0.02 -0.22 0.01 -0.04 7.22 6.95 1x67A3 TRP 35 HE1 -0.03 -0.28 -0.20 -0.04 10.20 9.66 1x67A3 TRP 35 HE3 -0.04 -0.03 -0.16 -0.04 7.59 7.32 1x67A3 TRP 35 HZ2 -0.04 0.01 -0.26 -0.04 7.44 7.11 1x67A3 TRP 35 HZ3 -0.10 -0.01 -0.08 -0.04 7.13 6.90 1x67A3 TRP 35 HH2 -0.06 0.03 -0.29 -0.04 7.19 6.83 1x67A3 ALA 36 H 0.51 0.07 0.15 -0.55 8.40 8.58 1x67A3 ALA 36 HA -0.24 0.12 0.75 -0.75 4.34 4.21 1x67A3 ALA 36 HB3 0.09 0.06 0.06 -0.04 1.41 1.59 1x67A3 LEU 37 H 0.02 0.52 0.39 -0.55 8.37 8.75 1x67A3 LEU 37 HA 0.16 0.42 1.10 -0.75 4.35 5.28 1x67A3 LEU 37 HB2 0.33 0.02 0.14 -0.04 1.64 2.10 1x67A3 LEU 37 HB3 0.05 -0.09 0.03 -0.04 1.64 1.58 1x67A3 LEU 37 HG 0.03 -0.04 0.02 -0.04 1.64 1.61 1x67A3 LEU 37 HD13 -0.02 0.02 -0.05 -0.04 0.93 0.85 1x67A3 LEU 37 HD23 -0.11 -0.00 -0.18 -0.04 0.89 0.55 1x67A3 PHE 38 H 0.25 0.32 0.32 -0.55 8.34 8.69 1x67A3 PHE 38 HA 0.08 0.09 0.84 -0.75 4.62 4.88 1x67A3 PHE 38 HB2 0.15 -0.00 0.09 -0.04 3.15 3.34 1x67A3 PHE 38 HB3 0.04 -0.05 -0.11 -0.04 3.06 2.90 1x67A3 PHE 38 HD2 0.12 -0.01 -0.22 -0.04 7.28 7.13 1x67A3 PHE 38 HE2 0.14 0.04 -0.08 -0.04 7.38 7.44 1x67A3 PHE 38 HZ 0.10 0.00 -0.28 -0.04 7.32 7.11 1x67A3 THR 39 H 0.11 0.61 0.27 -0.55 8.28 8.72 1x67A3 THR 39 HA 0.04 0.18 0.97 -0.75 4.39 4.82 1x67A3 THR 39 HB 0.11 -0.07 -0.07 -0.04 4.32 4.25 1x67A3 THR 39 HG23 0.09 0.07 -0.05 -0.04 1.22 1.28 1x67A3 TYR 40 H 0.14 0.15 0.16 -0.55 8.29 8.19 1x67A3 TYR 40 HA 0.10 0.11 0.39 -0.75 4.56 4.41 1x67A3 TYR 40 HB2 0.07 0.03 0.06 -0.04 3.06 3.18 1x67A3 TYR 40 HB3 0.07 -0.03 0.17 -0.04 2.98 3.15 1x67A3 TYR 40 HD2 0.11 -0.11 0.06 -0.04 7.15 7.17 1x67A3 TYR 40 HE2 0.20 -0.00 -0.00 -0.04 6.85 7.00 1x67A3 GLU 41 H 0.20 0.19 0.23 -0.55 8.60 8.68 1x67A3 GLU 41 HA 0.09 0.16 0.44 -0.75 4.29 4.23 1x67A3 GLU 41 HB2 0.09 0.08 0.16 -0.04 2.09 2.38 1x67A3 GLU 41 HB3 0.07 -0.11 -0.05 -0.04 1.99 1.86 1x67A3 GLU 41 HG2 0.05 0.06 0.05 -0.04 2.34 2.46 1x67A3 GLU 41 HG3 0.05 -0.02 -0.01 -0.04 2.34 2.31 1x67A3 GLY 42 H 0.13 -0.09 -0.06 -0.55 8.43 7.86 1x67A3 GLY 42 HA2 0.07 -0.01 0.20 -0.51 4.01 3.77 1x67A3 GLY 42 HA3 0.06 0.30 0.88 -0.51 4.01 4.74 1x67A3 ASN 43 H 0.04 -0.07 0.14 -0.55 8.53 8.10 1x67A3 ASN 43 HA 0.01 0.10 0.39 -0.75 4.76 4.51 1x67A3 ASN 43 HB2 0.03 0.09 -0.56 -0.04 2.88 2.40 1x67A3 ASN 43 HB3 0.02 -0.03 -0.14 -0.04 2.79 2.60 1x67A3 ASN 43 HD21 0.02 0.44 0.33 -0.04 7.03 7.77 1x67A3 ASN 43 HD22 0.01 -0.06 0.07 -0.04 7.74 7.72 1x67A3 SER 44 H 0.04 0.04 0.19 -0.55 8.46 8.19 1x67A3 SER 44 HA -0.01 0.19 0.59 -0.75 4.49 4.52 1x67A3 SER 44 HB2 0.03 0.05 0.03 -0.04 3.95 4.02 1x67A3 SER 44 HB3 0.01 0.11 0.11 -0.04 3.93 4.12 1x67A3 ASN 45 H 0.04 0.21 0.13 -0.55 8.53 8.36 1x67A3 ASN 45 HA 0.19 0.01 0.53 -0.75 4.76 4.74 1x67A3 ASN 45 HB2 0.08 0.04 0.20 -0.04 2.88 3.16 1x67A3 ASN 45 HB3 0.22 -0.00 -0.03 -0.04 2.79 2.94 1x67A3 ASN 45 HD21 0.08 0.03 -0.00 -0.04 7.03 7.10 1x67A3 ASN 45 HD22 0.06 0.05 0.01 -0.04 7.74 7.82 1x67A3 ASP 46 H 0.37 0.14 0.17 -0.55 8.40 8.54 1x67A3 ASP 46 HA 0.07 0.16 0.60 -0.75 4.63 4.71 1x67A3 ASP 46 HB2 0.07 0.11 -0.37 -0.04 2.71 2.47 1x67A3 ASP 46 HB3 0.09 -0.09 0.11 -0.04 2.70 2.77 1x67A3 ILE 47 H 0.02 0.08 0.06 -0.55 8.25 7.86 1x67A3 ILE 47 HA -0.07 0.07 0.25 -0.75 4.18 3.67 1x67A3 ILE 47 HB -0.14 0.00 -0.11 -0.04 1.89 1.61 1x67A3 ILE 47 HG12 -0.03 -0.19 -0.04 -0.04 1.49 1.18 1x67A3 ILE 47 HG13 -0.18 0.06 -0.12 -0.04 1.21 0.93 1x67A3 ILE 47 HG23 -0.06 0.02 -0.23 -0.04 0.93 0.62 1x67A3 ILE 47 HD13 -0.50 0.01 -0.16 -0.04 0.88 0.19 1x67A3 ARG 48 H 0.06 0.63 0.22 -0.55 8.46 8.82 1x67A3 ARG 48 HA 0.09 0.01 0.66 -0.75 4.34 4.35 1x67A3 ARG 48 HB2 0.05 0.02 -0.01 -0.04 1.90 1.93 1x67A3 ARG 48 HB3 0.05 0.01 -0.18 -0.04 1.80 1.63 1x67A3 ARG 48 HG2 0.07 -0.07 -0.20 -0.04 1.67 1.43 1x67A3 ARG 48 HG3 0.07 0.15 0.01 -0.04 1.67 1.86 1x67A3 ARG 48 HD2 0.04 0.11 -0.18 -0.04 3.22 3.16 1x67A3 ARG 48 HD3 0.05 -0.07 -0.07 -0.04 3.22 3.08 1x67A3 VAL 49 H 0.15 0.08 0.08 -0.55 8.24 8.00 1x67A3 VAL 49 HA -0.23 0.14 0.60 -0.75 4.13 3.89 1x67A3 VAL 49 HB 0.12 0.02 0.08 -0.04 2.12 2.29 1x67A3 VAL 49 HG13 0.02 -0.02 -0.02 -0.04 0.97 0.91 1x67A3 VAL 49 HG23 -0.28 0.03 -0.07 -0.04 0.95 0.59 1x67A3 ALA 50 H -0.19 0.43 0.18 -0.55 8.40 8.27 1x67A3 ALA 50 HA 0.01 0.16 0.58 -0.75 4.34 4.33 1x67A3 ALA 50 HB3 0.03 -0.03 -0.03 -0.04 1.41 1.34 1x67A3 GLY 51 H -0.10 0.19 0.18 -0.55 8.43 8.15 1x67A3 GLY 51 HA2 -0.07 0.12 0.39 -0.51 4.01 3.94 1x67A3 GLY 51 HA3 0.11 0.07 0.31 -0.51 4.01 3.99 1x67A3 THR 52 H -0.26 0.27 0.18 -0.55 8.28 7.91 1x67A3 THR 52 HA -1.40 0.13 0.85 -0.75 4.39 3.21 1x67A3 THR 52 HB -0.43 0.14 0.15 -0.04 4.32 4.14 1x67A3 THR 52 HG23 -0.28 -0.02 -0.11 -0.04 1.22 0.77 1x67A3 GLY 53 H -1.77 0.34 0.24 -0.55 8.43 6.69 1x67A3 GLY 53 HA2 -0.26 0.26 0.56 -0.51 4.01 4.05 1x67A3 GLY 53 HA3 -0.12 0.00 0.33 -0.51 4.01 3.71 1x67A3 GLU 54 H -0.01 0.28 0.09 -0.55 8.60 8.42 1x67A3 GLU 54 HA 0.03 -0.01 0.89 -0.75 4.29 4.44 1x67A3 GLU 54 HB2 -0.02 0.07 0.01 -0.04 2.09 2.11 1x67A3 GLU 54 HB3 0.03 0.06 0.14 -0.04 1.99 2.18 1x67A3 GLU 54 HG2 -0.00 -0.04 0.01 -0.04 2.34 2.27 1x67A3 GLU 54 HG3 -0.02 -0.07 -0.06 -0.04 2.34 2.15 1x67A3 GLY 55 H 0.45 0.09 -0.40 -0.55 8.43 8.02 1x67A3 GLY 55 HA2 0.12 0.16 0.42 -0.51 4.01 4.20 1x67A3 GLY 55 HA3 0.21 0.01 0.23 -0.51 4.01 3.95 1x67A3 GLY 56 H 0.44 0.06 -0.34 -0.55 8.43 8.04 1x67A3 GLY 56 HA2 0.14 0.18 0.22 -0.51 4.01 4.04 1x67A3 GLY 56 HA3 0.06 0.19 0.82 -0.51 4.01 4.56 1x67A3 LEU 57 H -0.00 0.25 0.17 -0.55 8.37 8.24 1x67A3 LEU 57 HA -0.09 0.16 0.55 -0.75 4.35 4.21 1x67A3 LEU 57 HB2 -0.03 -0.02 0.11 -0.04 1.64 1.66 1x67A3 LEU 57 HB3 -0.04 0.08 0.00 -0.04 1.64 1.64 1x67A3 LEU 57 HG 0.02 -0.00 -0.06 -0.04 1.64 1.56 1x67A3 LEU 57 HD13 0.00 -0.00 0.03 -0.04 0.93 0.92 1x67A3 LEU 57 HD23 0.01 0.03 -0.09 -0.04 0.89 0.80 1x67A3 GLU 58 H -0.07 0.15 -0.06 -0.55 8.60 8.08 1x67A3 GLU 58 HA -0.10 0.11 0.40 -0.75 4.29 3.94 1x67A3 GLU 58 HB2 -0.05 0.07 0.08 -0.04 2.09 2.15 1x67A3 GLU 58 HB3 -0.07 0.07 -0.04 -0.04 1.99 1.91 1x67A3 GLU 58 HG2 -0.05 -0.07 0.04 -0.04 2.34 2.23 1x67A3 GLU 58 HG3 -0.03 0.05 0.06 -0.04 2.34 2.38 1x67A3 GLU 59 H -0.21 0.09 -0.70 -0.55 8.60 7.24 1x67A3 GLU 59 HA -0.25 0.20 0.57 -0.75 4.29 4.06 1x67A3 GLU 59 HB2 -0.06 0.03 -0.13 -0.04 2.09 1.89 1x67A3 GLU 59 HB3 -0.33 0.01 -0.18 -0.04 1.99 1.46 1x67A3 GLU 59 HG2 0.23 -0.05 -0.11 -0.04 2.34 2.37 1x67A3 GLU 59 HG3 -0.20 0.03 -0.06 -0.04 2.34 2.07 1x67A3 MET 60 H -0.67 0.20 -0.28 -0.55 8.47 7.18 1x67A3 MET 60 HA -1.68 0.06 0.32 -0.75 4.52 2.47 1x67A3 MET 60 HB2 -0.50 0.10 0.09 -0.04 2.15 1.80 1x67A3 MET 60 HB3 -0.30 0.07 0.09 -0.04 2.03 1.85 1x67A3 MET 60 HG2 -0.19 0.01 -0.19 -0.04 2.63 2.23 1x67A3 MET 60 HG3 0.02 -0.06 -0.03 -0.04 2.56 2.44 1x67A3 MET 60 HE3 -0.01 0.01 -0.10 -0.04 2.10 1.95 1x67A3 VAL 61 H -0.34 0.42 -0.28 -0.55 8.24 7.48 1x67A3 VAL 61 HA -0.36 0.06 0.45 -0.75 4.13 3.52 1x67A3 VAL 61 HB -0.17 -0.05 -0.02 -0.04 2.12 1.83 1x67A3 VAL 61 HG13 -0.12 0.04 0.00 -0.04 0.97 0.85 1x67A3 VAL 61 HG23 -0.15 -0.02 -0.08 -0.04 0.95 0.65 1x67A3 GLU 62 H -0.31 0.11 -0.51 -0.55 8.60 7.34 1x67A3 GLU 62 HA -0.17 0.03 0.34 -0.75 4.29 3.74 1x67A3 GLU 62 HB2 -0.24 0.03 0.14 -0.04 2.09 1.98 1x67A3 GLU 62 HB3 -0.14 -0.02 -0.02 -0.04 1.99 1.77 1x67A3 GLU 62 HG2 -0.13 -0.03 0.07 -0.04 2.34 2.20 1x67A3 GLU 62 HG3 -0.12 -0.01 0.06 -0.04 2.34 2.23 1x67A3 GLU 63 H -0.41 0.17 -0.65 -0.55 8.60 7.17 1x67A3 GLU 63 HA -0.16 0.09 0.49 -0.75 4.29 3.95 1x67A3 GLU 63 HB2 -0.44 0.11 0.02 -0.04 2.09 1.73 1x67A3 GLU 63 HB3 -0.15 -0.07 -0.10 -0.04 1.99 1.63 1x67A3 GLU 63 HG2 -0.25 0.02 -0.13 -0.04 2.34 1.94 1x67A3 GLU 63 HG3 -0.28 -0.08 -0.12 -0.04 2.34 1.83 1x67A3 LEU 64 H -0.43 0.13 -0.29 -0.55 8.37 7.22 1x67A3 LEU 64 HA -0.63 -0.07 0.29 -0.75 4.35 3.19 1x67A3 LEU 64 HB2 -0.83 0.21 0.06 -0.04 1.64 1.04 1x67A3 LEU 64 HB3 -2.37 -0.10 -0.14 -0.04 1.64 -1.01 1x67A3 LEU 64 HG -0.55 0.26 0.10 -0.04 1.64 1.41 1x67A3 LEU 64 HD13 -0.55 -0.02 -0.12 -0.04 0.93 0.20 1x67A3 LEU 64 HD23 -0.77 -0.03 -0.11 -0.04 0.89 -0.06 1x67A3 ASN 65 H -0.26 0.12 0.11 -0.55 8.53 7.96 1x67A3 ASN 65 HA 0.04 0.20 0.91 -0.75 4.76 5.16 1x67A3 ASN 65 HB2 0.02 0.10 0.02 -0.04 2.88 2.98 1x67A3 ASN 65 HB3 0.13 -0.12 -0.03 -0.04 2.79 2.73 1x67A3 ASN 65 HD21 0.01 0.03 -0.05 -0.04 7.03 6.98 1x67A3 ASN 65 HD22 0.02 -0.02 -0.04 -0.04 7.74 7.66 1x67A3 SER 66 H 0.24 0.25 0.06 -0.55 8.46 8.46 1x67A3 SER 66 HA 0.43 0.02 0.51 -0.75 4.49 4.70 1x67A3 SER 66 HB2 0.10 -0.07 0.10 -0.04 3.95 4.04 1x67A3 SER 66 HB3 0.30 0.01 0.12 -0.04 3.93 4.32 1x67A3 GLY 67 H 0.14 0.19 0.34 -0.55 8.43 8.56 1x67A3 GLY 67 HA2 0.02 -0.12 0.24 -0.51 4.01 3.64 1x67A3 GLY 67 HA3 0.07 0.23 0.57 -0.51 4.01 4.36 1x67A3 LYS 68 H 0.23 0.40 0.18 -0.55 8.42 8.68 1x67A3 LYS 68 HA 0.09 0.14 0.96 -0.75 4.32 4.76 1x67A3 LYS 68 HB2 0.19 0.03 0.03 -0.04 1.87 2.09 1x67A3 LYS 68 HB3 0.17 0.03 0.01 -0.04 1.79 1.96 1x67A3 LYS 68 HG2 0.08 0.04 -0.14 -0.04 1.46 1.41 1x67A3 LYS 68 HG3 0.10 -0.12 -0.47 -0.04 1.46 0.93 1x67A3 LYS 68 HD2 0.07 0.02 -0.11 -0.04 1.69 1.63 1x67A3 LYS 68 HD3 0.10 0.01 -0.08 -0.04 1.68 1.67 1x67A3 LYS 68 HE2 0.10 0.05 -0.06 -0.04 2.99 3.04 1x67A3 LYS 68 HE3 0.12 -0.04 -0.05 -0.04 2.99 2.98 1x67A3 VAL 69 H 0.12 0.12 0.14 -0.55 8.24 8.07 1x67A3 VAL 69 HA 0.03 0.07 0.53 -0.75 4.13 4.01 1x67A3 VAL 69 HB 0.24 -0.08 0.15 -0.04 2.12 2.39 1x67A3 VAL 69 HG13 -0.06 0.09 -0.01 -0.04 0.97 0.95 1x67A3 VAL 69 HG23 -0.01 -0.02 0.04 -0.04 0.95 0.92 1x67A3 MET 70 H 0.22 0.42 0.29 -0.55 8.47 8.85 1x67A3 MET 70 HA 0.16 0.21 0.85 -0.75 4.52 4.99 1x67A3 MET 70 HB2 0.19 -0.06 -0.03 -0.04 2.15 2.21 1x67A3 MET 70 HB3 0.15 -0.07 0.09 -0.04 2.03 2.16 1x67A3 MET 70 HG2 0.18 0.01 -0.16 -0.04 2.63 2.61 1x67A3 MET 70 HG3 0.35 0.11 -0.75 -0.04 2.56 2.22 1x67A3 MET 70 HE3 0.03 0.01 -0.11 -0.04 2.10 1.98 1x67A3 TYR 71 H 0.34 0.27 0.32 -0.55 8.29 8.68 1x67A3 TYR 71 HA 0.22 0.20 1.12 -0.75 4.56 5.34 1x67A3 TYR 71 HB2 0.24 -0.04 0.12 -0.04 3.06 3.33 1x67A3 TYR 71 HB3 0.15 0.09 0.01 -0.04 2.98 3.20 1x67A3 TYR 71 HD2 0.08 0.12 -0.08 -0.04 7.15 7.22 1x67A3 TYR 71 HE2 0.02 -0.04 -0.12 -0.04 6.85 6.67 1x67A3 ALA 72 H 0.29 0.57 0.37 -0.55 8.40 9.08 1x67A3 ALA 72 HA 0.30 0.29 1.11 -0.75 4.34 5.29 1x67A3 ALA 72 HB3 0.12 -0.01 0.01 -0.04 1.41 1.49 1x67A3 PHE 73 H 0.43 0.44 0.28 -0.55 8.34 8.94 1x67A3 PHE 73 HA 0.17 0.33 1.18 -0.75 4.62 5.54 1x67A3 PHE 73 HB2 0.19 -0.07 -0.06 -0.04 3.15 3.17 1x67A3 PHE 73 HB3 0.27 -0.02 0.17 -0.04 3.06 3.44 1x67A3 PHE 73 HD2 0.13 -0.02 0.02 -0.04 7.28 7.38 1x67A3 PHE 73 HE2 0.01 -0.05 -0.23 -0.04 7.38 7.07 1x67A3 PHE 73 HZ -0.33 0.02 -0.14 -0.04 7.32 6.82 1x67A3 CYS 74 H -0.01 0.27 0.20 -0.55 8.50 8.42 1x67A3 CYS 74 HA 0.04 0.38 1.12 -0.75 4.58 5.38 1x67A3 CYS 74 HB2 0.07 -0.09 0.01 -0.04 2.97 2.91 1x67A3 CYS 74 HB3 0.02 -0.02 -0.05 -0.04 2.97 2.87 1x67A3 ARG 75 H 0.00 0.31 0.26 -0.55 8.46 8.48 1x67A3 ARG 75 HA -0.02 0.19 0.98 -0.75 4.34 4.74 1x67A3 ARG 75 HB2 0.03 0.09 -0.08 -0.04 1.90 1.90 1x67A3 ARG 75 HB3 0.02 -0.02 0.24 -0.04 1.80 2.00 1x67A3 ARG 75 HG2 -0.01 -0.03 -0.15 -0.04 1.67 1.44 1x67A3 ARG 75 HG3 0.25 0.01 -0.05 -0.04 1.67 1.84 1x67A3 ARG 75 HD2 0.06 -0.09 -0.08 -0.04 3.22 3.07 1x67A3 ARG 75 HD3 0.11 0.32 -0.03 -0.04 3.22 3.57 1x67A3 VAL 76 H -0.05 0.28 0.16 -0.55 8.24 8.08 1x67A3 VAL 76 HA -0.02 0.20 0.93 -0.75 4.13 4.48 1x67A3 VAL 76 HB -0.02 -0.01 0.11 -0.04 2.12 2.16 1x67A3 VAL 76 HG13 0.00 -0.01 -0.13 -0.04 0.97 0.79 1x67A3 VAL 76 HG23 -0.03 -0.01 -0.19 -0.04 0.95 0.68 1x67A3 LYS 77 H -0.04 0.11 0.13 -0.55 8.42 8.07 1x67A3 LYS 77 HA -0.09 0.35 0.82 -0.75 4.32 4.65 1x67A3 LYS 77 HB2 -0.05 0.07 -0.27 -0.04 1.87 1.57 1x67A3 LYS 77 HB3 -0.05 0.01 -0.20 -0.04 1.79 1.52 1x67A3 LYS 77 HG2 -0.03 -0.07 0.04 -0.04 1.46 1.36 1x67A3 LYS 77 HG3 -0.03 -0.02 -0.02 -0.04 1.46 1.34 1x67A3 LYS 77 HD2 -0.02 -0.07 -0.03 -0.04 1.69 1.53 1x67A3 LYS 77 HD3 -0.03 0.10 -0.08 -0.04 1.68 1.64 1x67A3 LYS 77 HE2 -0.03 0.11 -0.07 -0.04 2.99 2.96 1x67A3 LYS 77 HE3 -0.02 -0.05 -0.03 -0.04 2.99 2.85 1x67A3 ASP 78 H -0.09 0.39 0.13 -0.55 8.40 8.29 1x67A3 ASP 78 HA -0.05 0.14 0.37 -0.75 4.63 4.34 1x67A3 ASP 78 HB2 -0.08 0.06 0.15 -0.04 2.71 2.80 1x67A3 ASP 78 HB3 -0.05 -0.32 0.04 -0.04 2.70 2.34 1x67A3 PRO 79 HA -0.02 0.16 0.46 -0.51 4.44 4.53 1x67A3 PRO 79 HB2 -0.01 0.06 -0.00 -0.04 2.28 2.28 1x67A3 PRO 79 HB3 -0.01 0.04 0.10 -0.04 2.02 2.11 1x67A3 PRO 79 HG2 -0.01 -0.03 0.18 -0.04 2.03 2.13 1x67A3 PRO 79 HG3 -0.01 0.07 0.11 -0.04 2.03 2.17 1x67A3 PRO 79 HD2 -0.03 0.11 0.24 -0.04 3.68 3.97 1x67A3 PRO 79 HD3 -0.02 0.19 0.17 -0.04 3.65 3.95 1x67A3 ASN 80 H -0.02 0.09 0.07 -0.55 8.53 8.12 1x67A3 ASN 80 HA -0.01 0.20 0.67 -0.75 4.76 4.86 1x67A3 ASN 80 HB2 -0.01 -0.02 0.11 -0.04 2.88 2.91 1x67A3 ASN 80 HB3 -0.01 0.05 0.04 -0.04 2.79 2.83 1x67A3 ASN 80 HD21 -0.01 0.04 0.12 -0.04 7.03 7.14 1x67A3 ASN 80 HD22 -0.01 0.02 0.05 -0.04 7.74 7.77 1x67A3 SER 81 H -0.03 0.04 0.03 -0.55 8.46 7.95 1x67A3 SER 81 HA -0.02 0.12 0.37 -0.75 4.49 4.20 1x67A3 SER 81 HB2 -0.04 0.08 0.09 -0.04 3.95 4.04 1x67A3 SER 81 HB3 -0.04 0.01 0.15 -0.04 3.93 4.01 1x67A3 GLY 82 H -0.04 -0.06 -0.63 -0.55 8.43 7.16 1x67A3 GLY 82 HA2 -0.04 0.26 0.17 -0.51 4.01 3.90 1x67A3 GLY 82 HA3 -0.03 0.09 0.24 -0.51 4.01 3.80 1x67A3 LEU 83 H -0.07 -0.12 -0.49 -0.55 8.37 7.15 1x67A3 LEU 83 HA -0.07 0.26 0.85 -0.75 4.35 4.64 1x67A3 LEU 83 HB2 -0.10 -0.11 -0.06 -0.04 1.64 1.33 1x67A3 LEU 83 HB3 -0.09 0.10 0.00 -0.04 1.64 1.61 1x67A3 LEU 83 HG -0.04 0.25 -0.18 -0.04 1.64 1.62 1x67A3 LEU 83 HD13 -0.03 -0.02 -0.01 -0.04 0.93 0.82 1x67A3 LEU 83 HD23 -0.04 0.01 -0.02 -0.04 0.89 0.80 1x67A3 PRO 84 HA -0.14 0.11 0.37 -0.51 4.44 4.26 1x67A3 PRO 84 HB2 -0.18 0.11 0.04 -0.04 2.28 2.21 1x67A3 PRO 84 HB3 -0.08 0.00 0.04 -0.04 2.02 1.95 1x67A3 PRO 84 HG2 -0.13 0.03 0.17 -0.04 2.03 2.05 1x67A3 PRO 84 HG3 -0.06 0.02 0.11 -0.04 2.03 2.05 1x67A3 PRO 84 HD2 -0.09 0.06 0.21 -0.04 3.68 3.82 1x67A3 PRO 84 HD3 -0.07 0.16 0.20 -0.04 3.65 3.90 1x67A3 LYS 85 H -0.22 0.68 0.50 -0.55 8.42 8.82 1x67A3 LYS 85 HA -0.64 0.16 0.87 -0.75 4.32 3.96 1x67A3 LYS 85 HB2 -0.22 -0.04 0.03 -0.04 1.87 1.60 1x67A3 LYS 85 HB3 -0.50 -0.03 0.11 -0.04 1.79 1.33 1x67A3 LYS 85 HG2 -0.36 0.01 -0.28 -0.04 1.46 0.79 1x67A3 LYS 85 HG3 -0.23 -0.08 0.01 -0.04 1.46 1.12 1x67A3 LYS 85 HD2 -0.62 0.03 0.04 -0.04 1.69 1.10 1x67A3 LYS 85 HD3 -0.75 0.01 0.00 -0.04 1.68 0.90 1x67A3 LYS 85 HE2 -0.15 -0.15 0.01 -0.04 2.99 2.66 1x67A3 LYS 85 HE3 -0.12 0.18 0.01 -0.04 2.99 3.02 1x67A3 PHE 86 H 0.00 0.17 0.22 -0.55 8.34 8.18 1x67A3 PHE 86 HA -0.12 0.30 1.05 -0.75 4.62 5.10 1x67A3 PHE 86 HB2 0.35 0.09 -0.22 -0.04 3.15 3.32 1x67A3 PHE 86 HB3 0.40 0.07 -0.15 -0.04 3.06 3.34 1x67A3 PHE 86 HD2 0.07 0.03 -0.03 -0.04 7.28 7.30 1x67A3 PHE 86 HE2 0.06 0.03 -0.02 -0.04 7.38 7.41 1x67A3 PHE 86 HZ 0.04 0.02 0.01 -0.04 7.32 7.35 1x67A3 VAL 87 H -0.05 0.62 0.27 -0.55 8.24 8.54 1x67A3 VAL 87 HA 0.18 0.12 1.03 -0.75 4.13 4.71 1x67A3 VAL 87 HB 0.04 -0.09 0.03 -0.04 2.12 2.07 1x67A3 VAL 87 HG13 0.10 0.01 -0.04 -0.04 0.97 1.00 1x67A3 VAL 87 HG23 0.03 0.01 -0.23 -0.04 0.95 0.72 1x67A3 LEU 88 H 0.20 0.44 0.24 -0.55 8.37 8.71 1x67A3 LEU 88 HA 0.38 0.28 1.15 -0.75 4.35 5.40 1x67A3 LEU 88 HB2 0.27 0.08 -0.07 -0.04 1.64 1.88 1x67A3 LEU 88 HB3 0.17 -0.08 0.12 -0.04 1.64 1.81 1x67A3 LEU 88 HG 0.19 -0.08 -0.25 -0.04 1.64 1.46 1x67A3 LEU 88 HD13 0.15 0.03 -0.01 -0.04 0.93 1.06 1x67A3 LEU 88 HD23 0.01 0.01 -0.05 -0.04 0.89 0.82 1x67A3 ILE 89 H 0.25 0.72 0.39 -0.55 8.25 9.05 1x67A3 ILE 89 HA 0.14 0.36 1.15 -0.75 4.18 5.07 1x67A3 ILE 89 HB 0.18 -0.07 0.18 -0.04 1.89 2.13 1x67A3 ILE 89 HG12 0.11 0.00 -0.07 -0.04 1.49 1.50 1x67A3 ILE 89 HG13 0.13 0.01 -0.37 -0.04 1.21 0.94 1x67A3 ILE 89 HG23 0.19 -0.02 -0.12 -0.04 0.93 0.93 1x67A3 ILE 89 HD13 0.11 -0.01 -0.13 -0.04 0.88 0.81 1x67A3 ASN 90 H 0.11 0.74 0.38 -0.55 8.53 9.20 1x67A3 ASN 90 HA -0.00 0.15 0.87 -0.75 4.76 5.03 1x67A3 ASN 90 HB2 0.05 0.02 0.21 -0.04 2.88 3.12 1x67A3 ASN 90 HB3 -0.02 0.01 0.14 -0.04 2.79 2.88 1x67A3 ASN 90 HD21 0.11 0.06 -0.17 -0.04 7.03 6.99 1x67A3 ASN 90 HD22 0.16 0.01 -0.12 -0.04 7.74 7.75 1x67A3 TRP 91 H 0.18 0.23 0.00 -0.55 7.97 7.84 1x67A3 TRP 91 HA -0.04 -0.04 0.18 -0.75 4.62 3.97 1x67A3 TRP 91 HB2 -0.02 -0.02 -0.09 -0.04 3.23 3.07 1x67A3 TRP 91 HB3 -0.08 0.02 -0.02 -0.04 3.23 3.11 1x67A3 TRP 91 HD1 -0.02 0.02 0.04 -0.04 7.22 7.22 1x67A3 TRP 91 HE1 -0.00 0.44 0.02 -0.04 10.20 10.61 1x67A3 TRP 91 HE3 -0.02 -0.00 -0.30 -0.04 7.59 7.23 1x67A3 TRP 91 HZ2 -0.01 -0.14 -0.53 -0.04 7.44 6.72 1x67A3 TRP 91 HZ3 -0.02 0.11 -0.77 -0.04 7.13 6.41 1x67A3 TRP 91 HH2 -0.02 -0.20 -0.29 -0.04 7.19 6.64 1x67A3 THR 92 H -0.77 0.15 0.06 -0.55 8.28 7.17 1x67A3 THR 92 HA -0.35 0.03 0.85 -0.75 4.39 4.16 1x67A3 THR 92 HB -0.27 -0.03 0.21 -0.04 4.32 4.20 1x67A3 THR 92 HG23 -0.15 -0.00 -0.04 -0.04 1.22 0.98 1x67A3 GLY 93 H -0.50 0.16 -0.16 -0.55 8.43 7.38 1x67A3 GLY 93 HA2 -0.54 0.10 0.43 -0.51 4.01 3.49 1x67A3 GLY 93 HA3 -0.19 -0.21 0.29 -0.51 4.01 3.40 1x67A3 GLU 94 H -0.22 0.12 0.17 -0.55 8.60 8.12 1x67A3 GLU 94 HA -0.13 0.20 0.42 -0.75 4.29 4.02 1x67A3 GLU 94 HB2 -0.07 0.05 0.04 -0.04 2.09 2.06 1x67A3 GLU 94 HB3 -0.12 -0.01 0.08 -0.04 1.99 1.90 1x67A3 GLU 94 HG2 -0.05 -0.02 0.01 -0.04 2.34 2.24 1x67A3 GLU 94 HG3 -0.06 -0.21 0.07 -0.04 2.34 2.10 1x67A3 GLY 95 H -0.06 -0.03 -0.28 -0.55 8.43 7.51 1x67A3 GLY 95 HA2 -0.03 0.06 0.28 -0.51 4.01 3.82 1x67A3 GLY 95 HA3 -0.02 0.02 0.21 -0.51 4.01 3.72 1x67A3 VAL 96 H -0.07 0.15 -0.81 -0.55 8.24 6.97 1x67A3 VAL 96 HA -0.03 -0.04 0.47 -0.75 4.13 3.78 1x67A3 VAL 96 HB -0.08 0.17 0.04 -0.04 2.12 2.21 1x67A3 VAL 96 HG13 -0.04 -0.00 -0.09 -0.04 0.97 0.80 1x67A3 VAL 96 HG23 -0.05 0.01 -0.10 -0.04 0.95 0.77 1x67A3 ASN 97 H -0.03 0.05 0.20 -0.55 8.53 8.20 1x67A3 ASN 97 HA -0.03 0.19 0.36 -0.75 4.76 4.53 1x67A3 ASN 97 HB2 -0.02 -0.21 0.22 -0.04 2.88 2.82 1x67A3 ASN 97 HB3 -0.02 0.15 0.18 -0.04 2.79 3.06 1x67A3 ASN 97 HD21 -0.03 -0.17 -0.01 -0.04 7.03 6.78 1x67A3 ASN 97 HD22 -0.03 0.14 -0.06 -0.04 7.74 7.74 1x67A3 ASP 98 H -0.02 0.15 0.21 -0.55 8.40 8.19 1x67A3 ASP 98 HA -0.03 0.24 0.65 -0.75 4.63 4.73 1x67A3 ASP 98 HB2 -0.02 -0.02 0.12 -0.04 2.71 2.75 1x67A3 ASP 98 HB3 -0.02 0.06 0.06 -0.04 2.70 2.76 1x67A3 VAL 99 H -0.02 0.09 0.07 -0.55 8.24 7.82 1x67A3 VAL 99 HA -0.02 0.14 0.37 -0.75 4.13 3.86 1x67A3 VAL 99 HB -0.02 -0.02 0.02 -0.04 2.12 2.06 1x67A3 VAL 99 HG13 -0.02 0.03 0.00 -0.04 0.97 0.94 1x67A3 VAL 99 HG23 -0.02 0.02 0.07 -0.04 0.95 0.98 1x67A3 ARG 100 H -0.03 0.02 -0.63 -0.55 8.46 7.27 1x67A3 ARG 100 HA -0.04 0.16 0.60 -0.75 4.34 4.30 1x67A3 ARG 100 HB2 -0.04 0.00 -0.01 -0.04 1.90 1.81 1x67A3 ARG 100 HB3 -0.04 0.10 -0.04 -0.04 1.80 1.77 1x67A3 ARG 100 HG2 -0.05 0.03 -0.06 -0.04 1.67 1.55 1x67A3 ARG 100 HG3 -0.06 -0.05 -0.13 -0.04 1.67 1.38 1x67A3 ARG 100 HD2 -0.11 -0.01 -0.03 -0.04 3.22 3.04 1x67A3 ARG 100 HD3 -0.06 0.00 -0.02 -0.04 3.22 3.10 1x67A3 LYS 101 H -0.04 0.30 -0.19 -0.55 8.42 7.94 1x67A3 LYS 101 HA -0.04 0.03 0.35 -0.75 4.32 3.90 1x67A3 LYS 101 HB2 -0.04 0.04 0.23 -0.04 1.87 2.06 1x67A3 LYS 101 HB3 -0.04 -0.01 0.01 -0.04 1.79 1.71 1x67A3 LYS 101 HG2 -0.07 -0.08 0.02 -0.04 1.46 1.29 1x67A3 LYS 101 HG3 -0.06 0.29 0.03 -0.04 1.46 1.68 1x67A3 LYS 101 HD2 -0.05 -0.08 0.00 -0.04 1.69 1.52 1x67A3 LYS 101 HD3 -0.09 -0.01 -0.03 -0.04 1.68 1.51 1x67A3 LYS 101 HE2 -0.08 0.05 0.02 -0.04 2.99 2.94 1x67A3 LYS 101 HE3 -0.05 0.29 -0.13 -0.04 2.99 3.05 1x67A3 GLY 102 H -0.02 0.37 -0.47 -0.55 8.43 7.76 1x67A3 GLY 102 HA2 -0.01 0.11 0.59 -0.51 4.01 4.19 1x67A3 GLY 102 HA3 -0.01 0.08 0.25 -0.51 4.01 3.81 1x67A3 ALA 103 H -0.03 0.23 -0.36 -0.55 8.40 7.69 1x67A3 ALA 103 HA -0.01 0.13 0.68 -0.75 4.34 4.39 1x67A3 ALA 103 HB3 -0.04 0.00 0.15 -0.04 1.41 1.48 1x67A3 CYS 104 H -0.03 0.54 -0.07 -0.55 8.50 8.38 1x67A3 CYS 104 HA -0.16 0.08 0.61 -0.75 4.58 4.36 1x67A3 CYS 104 HB2 0.04 -0.04 0.05 -0.04 2.97 2.98 1x67A3 CYS 104 HB3 -0.05 0.00 0.04 -0.04 2.97 2.92 1x67A3 ALA 105 H 0.01 0.27 -0.30 -0.55 8.40 7.84 1x67A3 ALA 105 HA 0.07 0.06 0.38 -0.75 4.34 4.09 1x67A3 ALA 105 HB3 0.03 0.05 0.07 -0.04 1.41 1.52 1x67A3 SER 106 H 0.07 0.24 -0.56 -0.55 8.46 7.66 1x67A3 SER 106 HA 0.08 0.08 0.35 -0.75 4.49 4.25 1x67A3 SER 106 HB2 0.09 0.14 0.07 -0.04 3.95 4.21 1x67A3 SER 106 HB3 0.19 0.01 -0.05 -0.04 3.93 4.04 1x67A3 HIS 107 H 0.27 0.41 -0.43 -0.55 8.41 8.12 1x67A3 HIS 107 HA 0.05 -0.03 0.57 -0.75 4.63 4.47 1x67A3 HIS 107 HB2 0.21 0.33 0.15 -0.04 3.26 3.92 1x67A3 HIS 107 HB3 0.14 -0.08 0.05 -0.04 3.20 3.27 1x67A3 HIS 107 HD2 0.06 0.04 -0.05 -0.04 6.97 6.99 1x67A3 HIS 107 HE1 0.16 -0.07 -0.24 -0.04 7.75 7.57 1x67A3 VAL 108 H 0.20 0.38 -0.29 -0.55 8.24 7.99 1x67A3 VAL 108 HA 0.25 -0.00 0.37 -0.75 4.13 3.99 1x67A3 VAL 108 HB 0.11 0.23 0.12 -0.04 2.12 2.54 1x67A3 VAL 108 HG13 0.15 -0.00 -0.07 -0.04 0.97 1.00 1x67A3 VAL 108 HG23 0.18 0.01 0.04 -0.04 0.95 1.14 1x67A3 SER 109 H 0.08 0.31 -0.40 -0.55 8.46 7.90 1x67A3 SER 109 HA 0.02 0.08 0.34 -0.75 4.49 4.18 1x67A3 SER 109 HB2 0.03 0.00 0.07 -0.04 3.95 4.01 1x67A3 SER 109 HB3 0.03 0.19 0.10 -0.04 3.93 4.21 1x67A3 THR 110 H -0.01 0.20 -0.35 -0.55 8.28 7.57 1x67A3 THR 110 HA -0.05 0.14 0.58 -0.75 4.39 4.30 1x67A3 THR 110 HB -0.12 0.00 0.15 -0.04 4.32 4.31 1x67A3 THR 110 HG23 -0.13 0.00 -0.06 -0.04 1.22 0.99 1x67A3 MET 111 H -0.09 0.63 0.08 -0.55 8.47 8.55 1x67A3 MET 111 HA -0.20 0.00 0.34 -0.75 4.52 3.91 1x67A3 MET 111 HB2 -0.29 0.04 0.07 -0.04 2.15 1.93 1x67A3 MET 111 HB3 -0.73 0.03 -0.10 -0.04 2.03 1.19 1x67A3 MET 111 HG2 -0.27 -0.03 0.00 -0.04 2.63 2.29 1x67A3 MET 111 HG3 -0.95 -0.01 -0.11 -0.04 2.56 1.45 1x67A3 MET 111 HE3 -0.77 0.02 -0.11 -0.04 2.10 1.20 1x67A3 ALA 112 H -0.04 0.60 -0.21 -0.55 8.40 8.21 1x67A3 ALA 112 HA -0.05 0.01 0.25 -0.75 4.34 3.80 1x67A3 ALA 112 HB3 0.01 0.01 -0.00 -0.04 1.41 1.39 1x67A3 SER 113 H -0.06 0.22 -0.52 -0.55 8.46 7.55 1x67A3 SER 113 HA -0.07 0.03 0.33 -0.75 4.49 4.03 1x67A3 SER 113 HB2 -0.04 0.13 0.15 -0.04 3.95 4.15 1x67A3 SER 113 HB3 -0.04 -0.04 -0.07 -0.04 3.93 3.74 1x67A3 PHE 114 H -0.04 0.40 -0.20 -0.55 8.34 7.94 1x67A3 PHE 114 HA -0.25 -0.03 0.34 -0.75 4.62 3.92 1x67A3 PHE 114 HB2 -0.27 -0.07 0.05 -0.04 3.15 2.82 1x67A3 PHE 114 HB3 -0.40 0.16 0.14 -0.04 3.06 2.92 1x67A3 PHE 114 HD2 -0.41 -0.00 -0.04 -0.04 7.28 6.78 1x67A3 PHE 114 HE2 -0.45 -0.03 -0.12 -0.04 7.38 6.74 1x67A3 PHE 114 HZ -0.15 -0.01 -0.74 -0.04 7.32 6.37 1x67A3 LEU 115 H -0.45 0.47 -0.33 -0.55 8.37 7.50 1x67A3 LEU 115 HA -1.97 0.12 0.67 -0.75 4.35 2.41 1x67A3 LEU 115 HB2 -0.56 0.01 0.09 -0.04 1.64 1.14 1x67A3 LEU 115 HB3 -1.40 0.01 0.07 -0.04 1.64 0.28 1x67A3 LEU 115 HG -0.81 -0.04 -0.12 -0.04 1.64 0.62 1x67A3 LEU 115 HD13 -0.32 -0.02 -0.13 -0.04 0.93 0.41 1x67A3 LEU 115 HD23 -1.43 0.01 -0.13 -0.04 0.89 -0.70 1x67A3 LYS 116 H -0.47 0.33 -0.37 -0.55 8.42 7.35 1x67A3 LYS 116 HA -0.10 0.07 0.36 -0.75 4.32 3.90 1x67A3 LYS 116 HB2 -0.05 0.04 0.08 -0.04 1.87 1.90 1x67A3 LYS 116 HB3 0.01 -0.09 0.04 -0.04 1.79 1.71 1x67A3 LYS 116 HG2 -0.08 0.18 0.11 -0.04 1.46 1.62 1x67A3 LYS 116 HG3 -0.04 -0.03 0.06 -0.04 1.46 1.41 1x67A3 LYS 116 HD2 -0.00 -0.07 0.05 -0.04 1.69 1.63 1x67A3 LYS 116 HD3 -0.02 0.00 0.03 -0.04 1.68 1.65 1x67A3 LYS 116 HE2 -0.01 -0.02 0.00 -0.04 2.99 2.91 1x67A3 LYS 116 HE3 -0.02 0.02 0.02 -0.04 2.99 2.97 1x67A3 GLY 117 H 0.04 0.13 0.08 -0.55 8.43 8.13 1x67A3 GLY 117 HA2 0.16 -0.02 0.31 -0.51 4.01 3.96 1x67A3 GLY 117 HA3 0.39 0.19 0.60 -0.51 4.01 4.68 1x67A3 ALA 118 H 0.14 0.22 -0.59 -0.55 8.40 7.63 1x67A3 ALA 118 HA 0.41 0.11 0.15 -0.75 4.34 4.25 1x67A3 ALA 118 HB3 0.17 0.02 -0.04 -0.04 1.41 1.52 1x67A3 HIS 119 H 0.43 0.59 0.51 -0.55 8.41 9.39 1x67A3 HIS 119 HA 0.08 0.03 0.48 -0.75 4.63 4.46 1x67A3 HIS 119 HB2 0.05 0.02 0.21 -0.04 3.26 3.50 1x67A3 HIS 119 HB3 0.03 -0.01 0.12 -0.04 3.20 3.30 1x67A3 HIS 119 HD2 0.01 -0.04 0.09 -0.04 6.97 6.98 1x67A3 HIS 119 HE1 -0.09 0.03 0.14 -0.04 7.75 7.78 1x67A3 VAL 120 H 0.19 0.15 -0.14 -0.55 8.24 7.90 1x67A3 VAL 120 HA 0.09 0.13 0.72 -0.75 4.13 4.32 1x67A3 VAL 120 HB 0.09 -0.11 0.02 -0.04 2.12 2.08 1x67A3 VAL 120 HG13 0.06 -0.01 -0.14 -0.04 0.97 0.85 1x67A3 VAL 120 HG23 0.09 0.07 -0.27 -0.04 0.95 0.80 1x67A3 THR 121 H 0.08 0.20 0.04 -0.55 8.28 8.05 1x67A3 THR 121 HA 0.12 0.29 0.94 -0.75 4.39 4.98 1x67A3 THR 121 HB 0.06 -0.03 0.16 -0.04 4.32 4.47 1x67A3 THR 121 HG23 0.09 -0.01 -0.17 -0.04 1.22 1.09 1x67A3 ILE 122 H 0.10 0.59 0.35 -0.55 8.25 8.75 1x67A3 ILE 122 HA 0.06 0.14 0.85 -0.75 4.18 4.48 1x67A3 ILE 122 HB 0.09 -0.03 0.10 -0.04 1.89 2.01 1x67A3 ILE 122 HG12 0.05 0.02 -0.10 -0.04 1.49 1.42 1x67A3 ILE 122 HG13 0.07 0.03 -0.26 -0.04 1.21 1.00 1x67A3 ILE 122 HG23 0.05 -0.03 -0.09 -0.04 0.93 0.83 1x67A3 ILE 122 HD13 0.06 0.00 -0.04 -0.04 0.88 0.86 1x67A3 ASN 123 H 0.04 0.20 0.10 -0.55 8.53 8.33 1x67A3 ASN 123 HA 0.04 0.10 1.01 -0.75 4.76 5.15 1x67A3 ASN 123 HB2 0.01 -0.03 0.25 -0.04 2.88 3.07 1x67A3 ASN 123 HB3 0.00 0.08 0.13 -0.04 2.79 2.96 1x67A3 ASN 123 HD21 0.04 0.02 -0.03 -0.04 7.03 7.03 1x67A3 ASN 123 HD22 0.05 0.02 -0.12 -0.04 7.74 7.66 1x67A3 ALA 124 H 0.06 0.09 -0.15 -0.55 8.40 7.86 1x67A3 ALA 124 HA -0.00 0.12 0.61 -0.75 4.34 4.31 1x67A3 ALA 124 HB3 0.11 -0.04 -0.02 -0.04 1.41 1.42 1x67A3 ARG 125 H -0.07 -0.06 0.15 -0.55 8.46 7.93 1x67A3 ARG 125 HA -0.61 0.04 0.74 -0.75 4.34 3.75 1x67A3 ARG 125 HB2 -0.18 -0.14 0.05 -0.04 1.90 1.59 1x67A3 ARG 125 HB3 -0.30 0.19 0.10 -0.04 1.80 1.74 1x67A3 ARG 125 HG2 -0.19 0.17 -0.11 -0.04 1.67 1.50 1x67A3 ARG 125 HG3 -0.12 -0.10 -0.58 -0.04 1.67 0.83 1x67A3 ARG 125 HD2 -0.10 -0.10 -0.03 -0.04 3.22 2.95 1x67A3 ARG 125 HD3 -0.12 0.03 -0.04 -0.04 3.22 3.05 1x67A3 ALA 126 H -0.08 -0.00 0.17 -0.55 8.40 7.94 1x67A3 ALA 126 HA 0.01 0.24 0.79 -0.75 4.34 4.63 1x67A3 ALA 126 HB3 0.02 0.00 0.09 -0.04 1.41 1.48 1x67A3 GLU 127 H 0.23 0.21 0.12 -0.55 8.60 8.61 1x67A3 GLU 127 HA 0.23 0.19 0.33 -0.75 4.29 4.29 1x67A3 GLU 127 HB2 0.12 -0.03 0.10 -0.04 2.09 2.24 1x67A3 GLU 127 HB3 0.04 0.03 -0.10 -0.04 1.99 1.93 1x67A3 GLU 127 HG2 -0.08 0.02 -0.03 -0.04 2.34 2.21 1x67A3 GLU 127 HG3 0.05 -0.00 -0.06 -0.04 2.34 2.29 1x67A3 GLU 128 H 0.09 0.04 -0.21 -0.55 8.60 7.98 1x67A3 GLU 128 HA 0.04 0.14 0.46 -0.75 4.29 4.17 1x67A3 GLU 128 HB2 0.03 0.01 -0.03 -0.04 2.09 2.06 1x67A3 GLU 128 HB3 0.02 0.07 0.07 -0.04 1.99 2.11 1x67A3 GLU 128 HG2 0.04 -0.03 -0.02 -0.04 2.34 2.28 1x67A3 GLU 128 HG3 0.03 -0.02 0.03 -0.04 2.34 2.35 1x67A3 ASP 129 H 0.09 0.10 -0.55 -0.55 8.40 7.49 1x67A3 ASP 129 HA 0.04 0.21 0.66 -0.75 4.63 4.78 1x67A3 ASP 129 HB2 0.05 -0.16 0.12 -0.04 2.71 2.68 1x67A3 ASP 129 HB3 0.04 0.07 0.20 -0.04 2.70 2.97 1x67A3 VAL 130 H 0.07 0.18 -0.83 -0.55 8.24 7.11 1x67A3 VAL 130 HA 0.07 0.16 0.45 -0.75 4.13 4.07 1x67A3 VAL 130 HB 0.07 -0.02 0.06 -0.04 2.12 2.18 1x67A3 VAL 130 HG13 0.29 -0.01 -0.37 -0.04 0.97 0.84 1x67A3 VAL 130 HG23 0.09 -0.03 -0.12 -0.04 0.95 0.85 1x67A3 GLU 131 H 0.03 0.10 -0.11 -0.55 8.60 8.08 1x67A3 GLU 131 HA -0.01 0.21 0.53 -0.75 4.29 4.27 1x67A3 GLU 131 HB2 0.01 0.12 0.15 -0.04 2.09 2.33 1x67A3 GLU 131 HB3 0.00 -0.22 0.02 -0.04 1.99 1.75 1x67A3 GLU 131 HG2 -0.01 -0.03 0.06 -0.04 2.34 2.33 1x67A3 GLU 131 HG3 -0.01 0.06 0.07 -0.04 2.34 2.42 1x67A3 PRO 132 HA -0.01 0.11 0.34 -0.51 4.44 4.37 1x67A3 PRO 132 HB2 -0.01 0.01 0.10 -0.04 2.28 2.34 1x67A3 PRO 132 HB3 -0.01 0.07 0.09 -0.04 2.02 2.13 1x67A3 PRO 132 HG2 -0.02 0.10 0.08 -0.04 2.03 2.15 1x67A3 PRO 132 HG3 -0.03 -0.03 0.03 -0.04 2.03 1.96 1x67A3 PRO 132 HD2 -0.01 0.10 0.19 -0.04 3.68 3.92 1x67A3 PRO 132 HD3 -0.03 0.23 0.15 -0.04 3.65 3.96 1x67A3 GLU 133 H -0.00 0.16 -0.10 -0.55 8.60 8.11 1x67A3 GLU 133 HA 0.00 0.12 0.44 -0.75 4.29 4.10 1x67A3 GLU 133 HB2 0.00 0.08 -0.01 -0.04 2.09 2.12 1x67A3 GLU 133 HB3 0.00 0.05 0.07 -0.04 1.99 2.07 1x67A3 GLU 133 HG2 0.00 -0.11 0.04 -0.04 2.34 2.24 1x67A3 GLU 133 HG3 0.01 0.07 -0.09 -0.04 2.34 2.28 1x67A3 CYS 134 H 0.01 0.01 -0.34 -0.55 8.50 7.63 1x67A3 CYS 134 HA 0.02 0.08 0.30 -0.75 4.58 4.22 1x67A3 CYS 134 HB2 0.02 -0.16 0.05 -0.04 2.97 2.83 1x67A3 CYS 134 HB3 0.03 0.07 -0.24 -0.04 2.97 2.79 1x67A3 ILE 135 H 0.02 0.28 -0.70 -0.55 8.25 7.30 1x67A3 ILE 135 HA 0.03 0.16 0.66 -0.75 4.18 4.28 1x67A3 ILE 135 HB 0.02 0.05 0.01 -0.04 1.89 1.93 1x67A3 ILE 135 HG12 0.05 -0.00 -0.18 -0.04 1.49 1.32 1x67A3 ILE 135 HG13 0.03 0.01 -0.38 -0.04 1.21 0.84 1x67A3 ILE 135 HG23 0.04 -0.01 -0.15 -0.04 0.93 0.77 1x67A3 ILE 135 HD13 0.02 -0.02 -0.26 -0.04 0.88 0.59 1x67A3 MET 136 H 0.01 0.64 0.14 -0.55 8.47 8.71 1x67A3 MET 136 HA 0.00 0.05 0.41 -0.75 4.52 4.23 1x67A3 MET 136 HB2 0.00 0.04 0.18 -0.04 2.15 2.33 1x67A3 MET 136 HB3 -0.00 -0.00 -0.02 -0.04 2.03 1.97 1x67A3 MET 136 HG2 -0.00 -0.03 0.02 -0.04 2.63 2.58 1x67A3 MET 136 HG3 -0.00 -0.06 -0.02 -0.04 2.56 2.44 1x67A3 MET 136 HE3 -0.02 -0.02 -0.08 -0.04 2.10 1.94 1x67A3 GLU 137 H 0.01 0.58 -0.30 -0.55 8.60 8.34 1x67A3 GLU 137 HA 0.01 0.02 0.38 -0.75 4.29 3.94 1x67A3 GLU 137 HB2 0.01 0.15 0.03 -0.04 2.09 2.24 1x67A3 GLU 137 HB3 0.01 0.00 -0.08 -0.04 1.99 1.88 1x67A3 GLU 137 HG2 0.01 -0.05 0.00 -0.04 2.34 2.25 1x67A3 GLU 137 HG3 0.01 -0.06 -0.07 -0.04 2.34 2.18 1x67A3 LYS 138 H 0.02 0.26 -0.59 -0.55 8.42 7.56 1x67A3 LYS 138 HA 0.02 0.12 0.71 -0.75 4.32 4.42 1x67A3 LYS 138 HB2 0.04 0.11 0.04 -0.04 1.87 2.02 1x67A3 LYS 138 HB3 0.04 0.00 0.02 -0.04 1.79 1.81 1x67A3 LYS 138 HG2 0.02 -0.08 -0.17 -0.04 1.46 1.19 1x67A3 LYS 138 HG3 0.03 0.17 0.05 -0.04 1.46 1.67 1x67A3 LYS 138 HD2 0.04 -0.01 -0.04 -0.04 1.69 1.63 1x67A3 LYS 138 HD3 0.03 0.00 -0.02 -0.04 1.68 1.65 1x67A3 LYS 138 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.92 1x67A3 LYS 138 HE3 0.03 0.06 -0.01 -0.04 2.99 3.03 1x67A3 VAL 139 H 0.01 0.25 -0.12 -0.55 8.24 7.84 1x67A3 VAL 139 HA 0.01 0.08 0.30 -0.75 4.13 3.77 1x67A3 VAL 139 HB -0.01 0.04 0.08 -0.04 2.12 2.19 1x67A3 VAL 139 HG13 -0.05 -0.02 -0.21 -0.04 0.97 0.65 1x67A3 VAL 139 HG23 0.01 -0.01 -0.14 -0.04 0.95 0.77 1x67A3 ALA 140 H -0.00 0.36 -0.28 -0.55 8.40 7.93 1x67A3 ALA 140 HA -0.02 -0.07 0.42 -0.75 4.34 3.93 1x67A3 ALA 140 HB3 -0.00 0.01 0.07 -0.04 1.41 1.44 1x67A3 SER 141 H 0.01 0.13 -0.48 -0.55 8.46 7.57 1x67A3 SER 141 HA 0.01 -0.04 0.50 -0.75 4.49 4.20 1x67A3 SER 141 HB2 0.01 0.01 0.15 -0.04 3.95 4.09 1x67A3 SER 141 HB3 0.02 0.08 0.20 -0.04 3.93 4.19 1x67A3 GLY 142 H 0.01 0.12 0.25 -0.55 8.43 8.28 1x67A3 GLY 142 HA2 0.05 0.26 0.82 -0.51 4.01 4.63 1x67A3 GLY 142 HA3 0.03 0.01 0.30 -0.51 4.01 3.84 1x67A3 PRO 143 HA 0.03 -0.00 0.38 -0.51 4.44 4.34 1x67A3 PRO 143 HB2 0.03 -0.01 0.19 -0.04 2.28 2.45 1x67A3 PRO 143 HB3 0.03 -0.01 0.10 -0.04 2.02 2.10 1x67A3 PRO 143 HG2 0.06 0.04 0.13 -0.04 2.03 2.22 1x67A3 PRO 143 HG3 0.05 0.10 0.13 -0.04 2.03 2.28 1x67A3 PRO 143 HD2 0.07 0.09 0.20 -0.04 3.68 3.99 1x67A3 PRO 143 HD3 0.09 0.24 0.24 -0.04 3.65 4.18 1x67A3 SER 144 H 0.02 0.15 0.30 -0.55 8.46 8.39 1x67A3 SER 144 HA 0.01 0.17 0.67 -0.75 4.49 4.58 1x67A3 SER 144 HB2 0.01 -0.05 0.18 -0.04 3.95 4.05 1x67A3 SER 144 HB3 0.01 -0.01 0.04 -0.04 3.93 3.93 1x67A3 SER 145 H 0.01 0.07 0.03 -0.55 8.46 8.02 1x67A3 SER 145 HA 0.01 0.25 0.83 -0.75 4.49 4.82 1x67A3 SER 145 HB2 0.01 0.02 0.14 -0.04 3.95 4.08 1x67A3 SER 145 HB3 0.01 0.04 0.13 -0.04 3.93 4.06 1x67A3 GLY 146 H 0.01 0.16 -0.70 -0.55 8.43 7.35 1x67A3 GLY 146 HA2 0.01 0.24 0.68 -0.51 4.01 4.44 1x67A3 GLY 146 HA3 0.01 0.04 0.09 -0.51 4.01 3.64