============================================================================= 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 0.881 -27.628 3.478 -99.200 -91.000 TRP 35 1.040 9.281 -38.386 -1.047 -99.200 -91.000 TRP6 35 1.020 10.386 -37.019 -2.621 -99.200 -91.000 PHE 38 1.000 7.531 -28.118 -1.349 -99.200 -91.000 TYR 40 0.840 16.153 -20.717 -1.923 -99.200 -91.000 TYR 71 0.840 12.761 -24.320 3.464 -99.200 -91.000 PHE 73 1.000 4.559 -30.929 5.271 -99.200 -91.000 PHE 86 1.000 0.026 -32.929 8.156 -99.200 -91.000 TRP 91 1.040 19.428 -30.582 2.393 -99.200 -91.000 TRP6 91 1.020 20.523 -32.400 3.424 -99.200 -91.000 HIS 107 0.900 14.702 -16.614 1.890 -99.200 -91.000 PHE 114 1.000 3.527 -23.437 1.077 -99.200 -91.000 HIS 119 0.900 0.874 -32.811 14.332 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x67A1 GLY 1 HA2 -0.00 -0.03 0.14 -0.51 4.01 3.61 1x67A1 GLY 1 HA3 -0.00 -0.01 0.10 -0.51 4.01 3.59 1x67A1 SER 2 H -0.00 0.24 0.03 -0.55 8.46 8.19 1x67A1 SER 2 HA -0.00 -0.02 0.51 -0.75 4.49 4.22 1x67A1 SER 2 HB2 -0.00 0.02 0.15 -0.04 3.95 4.07 1x67A1 SER 2 HB3 -0.00 0.03 -0.02 -0.04 3.93 3.90 1x67A1 SER 3 H -0.00 0.04 0.13 -0.55 8.46 8.08 1x67A1 SER 3 HA -0.00 0.24 0.89 -0.75 4.49 4.86 1x67A1 SER 3 HB2 0.00 -0.02 -0.04 -0.04 3.95 3.84 1x67A1 SER 3 HB3 -0.00 0.07 -0.12 -0.04 3.93 3.84 1x67A1 GLY 4 H -0.00 0.05 0.10 -0.55 8.43 8.03 1x67A1 GLY 4 HA2 -0.00 0.17 0.55 -0.51 4.01 4.22 1x67A1 GLY 4 HA3 0.00 -0.13 0.42 -0.51 4.01 3.79 1x67A1 SER 5 H -0.00 -0.07 0.09 -0.55 8.46 7.93 1x67A1 SER 5 HA -0.01 0.18 0.42 -0.75 4.49 4.32 1x67A1 SER 5 HB2 -0.01 0.01 -0.08 -0.04 3.95 3.82 1x67A1 SER 5 HB3 -0.01 0.13 0.13 -0.04 3.93 4.14 1x67A1 SER 6 H -0.01 -0.17 0.17 -0.55 8.46 7.91 1x67A1 SER 6 HA -0.01 0.25 0.74 -0.75 4.49 4.72 1x67A1 SER 6 HB2 -0.02 -0.08 -0.16 -0.04 3.95 3.65 1x67A1 SER 6 HB3 -0.02 0.06 -0.15 -0.04 3.93 3.78 1x67A1 GLY 7 H -0.00 -0.14 0.17 -0.55 8.43 7.91 1x67A1 GLY 7 HA2 0.01 -0.02 0.33 -0.51 4.01 3.82 1x67A1 GLY 7 HA3 0.01 0.30 0.88 -0.51 4.01 4.69 1x67A1 MET 8 H 0.01 -0.14 0.16 -0.55 8.47 7.96 1x67A1 MET 8 HA 0.05 -0.06 0.45 -0.75 4.52 4.20 1x67A1 MET 8 HB2 0.05 -0.07 -0.12 -0.04 2.15 1.97 1x67A1 MET 8 HB3 0.07 0.28 0.27 -0.04 2.03 2.61 1x67A1 MET 8 HG2 0.22 0.05 -0.10 -0.04 2.63 2.75 1x67A1 MET 8 HG3 0.12 -0.08 0.04 -0.04 2.56 2.59 1x67A1 MET 8 HE3 0.02 -0.01 -0.01 -0.04 2.10 2.05 1x67A1 ALA 9 H -0.02 0.18 0.16 -0.55 8.40 8.17 1x67A1 ALA 9 HA -0.39 0.09 0.36 -0.75 4.34 3.64 1x67A1 ALA 9 HB3 -0.10 0.05 -0.21 -0.04 1.41 1.11 1x67A1 ALA 10 H -0.63 0.15 0.11 -0.55 8.40 7.48 1x67A1 ALA 10 HA -0.22 -0.09 0.35 -0.75 4.34 3.62 1x67A1 ALA 10 HB3 -0.19 0.02 0.02 -0.04 1.41 1.23 1x67A1 ASN 11 H -0.08 -0.12 0.06 -0.55 8.53 7.84 1x67A1 ASN 11 HA -0.10 0.31 0.84 -0.75 4.76 5.05 1x67A1 ASN 11 HB2 -0.04 0.22 0.10 -0.04 2.88 3.12 1x67A1 ASN 11 HB3 -0.05 -0.24 0.25 -0.04 2.79 2.71 1x67A1 ASN 11 HD21 -0.03 -0.06 0.11 -0.04 7.03 7.01 1x67A1 ASN 11 HD22 -0.03 0.09 0.04 -0.04 7.74 7.79 1x67A1 LEU 12 H -0.11 -0.09 0.18 -0.55 8.37 7.81 1x67A1 LEU 12 HA -0.19 0.13 0.28 -0.75 4.35 3.81 1x67A1 LEU 12 HB2 -0.32 0.27 -0.31 -0.04 1.64 1.24 1x67A1 LEU 12 HB3 -0.50 0.07 0.14 -0.04 1.64 1.30 1x67A1 LEU 12 HG -0.29 -0.09 -0.00 -0.04 1.64 1.22 1x67A1 LEU 12 HD13 -0.27 -0.00 -0.35 -0.04 0.93 0.26 1x67A1 LEU 12 HD23 -0.83 0.04 -0.09 -0.04 0.89 -0.03 1x67A1 SER 13 H -0.09 -0.12 -0.41 -0.55 8.46 7.29 1x67A1 SER 13 HA -0.10 0.27 0.72 -0.75 4.49 4.63 1x67A1 SER 13 HB2 -0.05 -0.10 0.05 -0.04 3.95 3.82 1x67A1 SER 13 HB3 -0.06 0.07 0.01 -0.04 3.93 3.91 1x67A1 ARG 14 H -0.04 0.01 0.07 -0.55 8.46 7.94 1x67A1 ARG 14 HA -0.02 0.13 0.39 -0.75 4.34 4.09 1x67A1 ARG 14 HB2 -0.01 -0.09 0.09 -0.04 1.90 1.85 1x67A1 ARG 14 HB3 -0.00 0.08 0.01 -0.04 1.80 1.84 1x67A1 ARG 14 HG2 -0.01 0.07 0.06 -0.04 1.67 1.75 1x67A1 ARG 14 HG3 -0.01 -0.07 0.10 -0.04 1.67 1.65 1x67A1 ARG 14 HD2 0.01 -0.01 0.02 -0.04 3.22 3.20 1x67A1 ARG 14 HD3 0.01 0.01 0.01 -0.04 3.22 3.20 1x67A1 ASN 15 H -0.05 0.02 -0.35 -0.55 8.53 7.60 1x67A1 ASN 15 HA -0.01 0.22 0.77 -0.75 4.76 4.98 1x67A1 ASN 15 HB2 -0.02 0.12 0.18 -0.04 2.88 3.12 1x67A1 ASN 15 HB3 0.02 -0.04 0.16 -0.04 2.79 2.89 1x67A1 ASN 15 HD21 0.02 0.03 -0.09 -0.04 7.03 6.95 1x67A1 ASN 15 HD22 0.02 0.04 -0.04 -0.04 7.74 7.72 1x67A1 GLY 16 H -0.05 0.49 -0.67 -0.55 8.43 7.65 1x67A1 GLY 16 HA2 -0.15 0.21 0.36 -0.51 4.01 3.91 1x67A1 GLY 16 HA3 -0.07 0.12 0.35 -0.51 4.01 3.90 1x67A1 PRO 17 HA 0.02 0.09 0.33 -0.51 4.44 4.37 1x67A1 PRO 17 HB2 0.01 0.01 -0.02 -0.04 2.28 2.24 1x67A1 PRO 17 HB3 0.01 0.06 0.06 -0.04 2.02 2.11 1x67A1 PRO 17 HG2 -0.00 0.07 0.06 -0.04 2.03 2.11 1x67A1 PRO 17 HG3 -0.01 0.07 0.07 -0.04 2.03 2.13 1x67A1 PRO 17 HD2 -0.02 0.10 0.06 -0.04 3.68 3.78 1x67A1 PRO 17 HD3 -0.03 0.17 0.17 -0.04 3.65 3.92 1x67A1 ALA 18 H 0.01 0.08 -0.50 -0.55 8.40 7.45 1x67A1 ALA 18 HA 0.05 0.06 0.36 -0.75 4.34 4.06 1x67A1 ALA 18 HB3 0.04 0.01 0.07 -0.04 1.41 1.48 1x67A1 LEU 19 H 0.03 0.68 0.01 -0.55 8.37 8.55 1x67A1 LEU 19 HA 0.36 -0.04 0.34 -0.75 4.35 4.25 1x67A1 LEU 19 HB2 -0.21 0.15 0.17 -0.04 1.64 1.72 1x67A1 LEU 19 HB3 -0.17 -0.02 -0.07 -0.04 1.64 1.35 1x67A1 LEU 19 HG 0.02 -0.11 0.12 -0.04 1.64 1.64 1x67A1 LEU 19 HD13 -0.25 -0.06 -0.05 -0.04 0.93 0.52 1x67A1 LEU 19 HD23 0.02 -0.07 -0.37 -0.04 0.89 0.43 1x67A1 GLN 20 H 0.09 0.62 -0.06 -0.55 8.47 8.58 1x67A1 GLN 20 HA 0.40 0.05 0.32 -0.75 4.36 4.38 1x67A1 GLN 20 HB2 0.17 0.01 0.05 -0.04 2.15 2.35 1x67A1 GLN 20 HB3 0.10 0.03 0.07 -0.04 2.02 2.17 1x67A1 GLN 20 HG2 0.11 -0.01 -0.30 -0.04 2.40 2.16 1x67A1 GLN 20 HG3 0.18 0.02 -0.01 -0.04 2.39 2.54 1x67A1 GLN 20 HE21 0.05 0.01 -0.08 -0.04 6.97 6.91 1x67A1 GLN 20 HE22 0.04 -0.03 -0.04 -0.04 7.69 7.62 1x67A1 GLU 21 H 0.11 0.57 -0.33 -0.55 8.60 8.40 1x67A1 GLU 21 HA 0.06 -0.01 0.40 -0.75 4.29 3.98 1x67A1 GLU 21 HB2 0.05 0.11 0.16 -0.04 2.09 2.38 1x67A1 GLU 21 HB3 0.07 0.14 0.23 -0.04 1.99 2.39 1x67A1 GLU 21 HG2 0.02 -0.02 -0.08 -0.04 2.34 2.21 1x67A1 GLU 21 HG3 0.02 -0.05 0.00 -0.04 2.34 2.27 1x67A1 ALA 22 H 0.19 0.54 -0.03 -0.55 8.40 8.55 1x67A1 ALA 22 HA 0.05 -0.01 0.42 -0.75 4.34 4.05 1x67A1 ALA 22 HB3 0.26 0.01 0.10 -0.04 1.41 1.74 1x67A1 TYR 23 H 0.24 0.36 -0.56 -0.55 8.29 7.79 1x67A1 TYR 23 HA 0.01 0.08 0.54 -0.75 4.56 4.43 1x67A1 TYR 23 HB2 -0.52 -0.06 -0.03 -0.04 3.06 2.41 1x67A1 TYR 23 HB3 -0.22 0.10 0.11 -0.04 2.98 2.94 1x67A1 TYR 23 HD2 -0.65 -0.03 -0.06 -0.04 7.15 6.38 1x67A1 TYR 23 HE2 -0.56 0.02 -0.05 -0.04 6.85 6.23 1x67A1 VAL 24 H 0.04 0.46 -0.09 -0.55 8.24 8.10 1x67A1 VAL 24 HA -0.24 0.08 0.52 -0.75 4.13 3.74 1x67A1 VAL 24 HB -0.00 0.09 0.15 -0.04 2.12 2.31 1x67A1 VAL 24 HG13 -0.03 -0.03 -0.02 -0.04 0.97 0.85 1x67A1 VAL 24 HG23 0.04 -0.03 -0.07 -0.04 0.95 0.84 1x67A1 ARG 25 H -0.02 0.38 -0.17 -0.55 8.46 8.09 1x67A1 ARG 25 HA -0.04 0.06 0.51 -0.75 4.34 4.11 1x67A1 ARG 25 HB2 -0.04 0.05 0.06 -0.04 1.90 1.92 1x67A1 ARG 25 HB3 -0.06 0.00 -0.13 -0.04 1.80 1.57 1x67A1 ARG 25 HG2 -0.03 -0.06 -0.05 -0.04 1.67 1.48 1x67A1 ARG 25 HG3 -0.02 0.13 0.04 -0.04 1.67 1.79 1x67A1 ARG 25 HD2 -0.02 -0.01 -0.17 -0.04 3.22 2.98 1x67A1 ARG 25 HD3 -0.07 -0.01 -0.06 -0.04 3.22 3.04 1x67A1 VAL 26 H -0.01 0.30 -0.19 -0.55 8.24 7.78 1x67A1 VAL 26 HA -0.03 0.14 0.17 -0.75 4.13 3.66 1x67A1 VAL 26 HB 0.23 0.04 -0.05 -0.04 2.12 2.29 1x67A1 VAL 26 HG13 -0.17 0.03 -0.32 -0.04 0.97 0.47 1x67A1 VAL 26 HG23 0.14 -0.04 -0.10 -0.04 0.95 0.91 1x67A1 VAL 27 H -0.16 0.09 -0.80 -0.55 8.24 6.82 1x67A1 VAL 27 HA 0.08 0.12 0.57 -0.75 4.13 4.13 1x67A1 VAL 27 HB -0.16 -0.09 0.02 -0.04 2.12 1.85 1x67A1 VAL 27 HG13 -1.10 -0.03 -0.07 -0.04 0.97 -0.27 1x67A1 VAL 27 HG23 -0.29 -0.03 -0.02 -0.04 0.95 0.57 1x67A1 THR 28 H -0.05 0.20 -0.36 -0.55 8.28 7.52 1x67A1 THR 28 HA 0.01 0.02 0.84 -0.75 4.39 4.51 1x67A1 THR 28 HB -0.03 0.03 0.28 -0.04 4.32 4.56 1x67A1 THR 28 HG23 -0.01 -0.12 0.02 -0.04 1.22 1.07 1x67A1 GLU 29 H 0.02 0.17 0.16 -0.55 8.60 8.39 1x67A1 GLU 29 HA 0.00 0.21 0.41 -0.75 4.29 4.16 1x67A1 GLU 29 HB2 -0.00 -0.02 0.06 -0.04 2.09 2.09 1x67A1 GLU 29 HB3 0.01 0.06 0.08 -0.04 1.99 2.10 1x67A1 GLU 29 HG2 0.01 0.01 0.12 -0.04 2.34 2.44 1x67A1 GLU 29 HG3 0.00 -0.02 -0.10 -0.04 2.34 2.17 1x67A1 LYS 30 H -0.00 -0.03 -0.29 -0.55 8.42 7.54 1x67A1 LYS 30 HA -0.01 0.01 0.34 -0.75 4.32 3.90 1x67A1 LYS 30 HB2 -0.00 -0.04 0.09 -0.04 1.87 1.88 1x67A1 LYS 30 HB3 -0.01 -0.01 0.01 -0.04 1.79 1.74 1x67A1 LYS 30 HG2 -0.01 -0.03 -0.03 -0.04 1.46 1.36 1x67A1 LYS 30 HG3 -0.01 0.02 -0.02 -0.04 1.46 1.41 1x67A1 LYS 30 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.66 1x67A1 LYS 30 HD3 -0.00 -0.02 0.00 -0.04 1.68 1.62 1x67A1 LYS 30 HE2 -0.00 0.03 0.04 -0.04 2.99 3.01 1x67A1 LYS 30 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.94 1x67A1 SER 31 H -0.02 0.10 -0.21 -0.55 8.46 7.79 1x67A1 SER 31 HA -0.02 0.08 0.59 -0.75 4.49 4.39 1x67A1 SER 31 HB2 -0.03 -0.02 0.04 -0.04 3.95 3.91 1x67A1 SER 31 HB3 -0.04 0.03 -0.13 -0.04 3.93 3.74 1x67A1 PRO 32 HA -0.03 0.14 0.50 -0.51 4.44 4.54 1x67A1 PRO 32 HB2 -0.04 -0.11 0.11 -0.04 2.28 2.20 1x67A1 PRO 32 HB3 -0.02 0.05 0.10 -0.04 2.02 2.10 1x67A1 PRO 32 HG2 -0.05 -0.02 0.15 -0.04 2.03 2.08 1x67A1 PRO 32 HG3 -0.03 0.02 0.11 -0.04 2.03 2.09 1x67A1 PRO 32 HD2 -0.04 0.06 0.13 -0.04 3.68 3.79 1x67A1 PRO 32 HD3 -0.02 0.15 0.21 -0.04 3.65 3.95 1x67A1 THR 33 H -0.05 0.43 0.06 -0.55 8.28 8.18 1x67A1 THR 33 HA -0.19 -0.12 0.34 -0.75 4.39 3.66 1x67A1 THR 33 HB -0.07 0.23 -0.45 -0.04 4.32 3.99 1x67A1 THR 33 HG23 -0.17 -0.02 -0.11 -0.04 1.22 0.89 1x67A1 ASP 34 H -0.14 0.35 0.32 -0.55 8.40 8.38 1x67A1 ASP 34 HA 0.02 0.36 1.00 -0.75 4.63 5.27 1x67A1 ASP 34 HB2 0.09 -0.04 0.13 -0.04 2.71 2.84 1x67A1 ASP 34 HB3 0.28 -0.21 0.08 -0.04 2.70 2.82 1x67A1 TRP 35 H -0.30 0.20 0.38 -0.55 7.97 7.70 1x67A1 TRP 35 HA -0.00 0.44 0.91 -0.75 4.62 5.22 1x67A1 TRP 35 HB2 -0.01 -0.12 0.07 -0.04 3.23 3.13 1x67A1 TRP 35 HB3 -0.02 0.08 -0.09 -0.04 3.23 3.15 1x67A1 TRP 35 HD1 -0.03 -0.19 0.01 -0.04 7.22 6.97 1x67A1 TRP 35 HE1 -0.03 -0.30 -0.22 -0.04 10.20 9.61 1x67A1 TRP 35 HE3 -0.06 -0.01 -0.18 -0.04 7.59 7.30 1x67A1 TRP 35 HZ2 -0.04 0.03 -0.28 -0.04 7.44 7.10 1x67A1 TRP 35 HZ3 -0.10 0.02 -0.20 -0.04 7.13 6.81 1x67A1 TRP 35 HH2 -0.06 0.04 -0.22 -0.04 7.19 6.90 1x67A1 ALA 36 H 0.46 0.04 0.11 -0.55 8.40 8.46 1x67A1 ALA 36 HA -0.27 0.11 0.78 -0.75 4.34 4.21 1x67A1 ALA 36 HB3 0.06 0.06 0.07 -0.04 1.41 1.55 1x67A1 LEU 37 H -0.02 0.74 0.44 -0.55 8.37 8.98 1x67A1 LEU 37 HA 0.13 0.43 1.08 -0.75 4.35 5.24 1x67A1 LEU 37 HB2 0.33 0.00 0.11 -0.04 1.64 2.05 1x67A1 LEU 37 HB3 0.06 -0.09 -0.02 -0.04 1.64 1.55 1x67A1 LEU 37 HG 0.05 -0.03 -0.06 -0.04 1.64 1.57 1x67A1 LEU 37 HD13 0.02 -0.00 -0.15 -0.04 0.93 0.75 1x67A1 LEU 37 HD23 -0.10 -0.00 -0.24 -0.04 0.89 0.51 1x67A1 PHE 38 H 0.27 0.35 0.34 -0.55 8.34 8.74 1x67A1 PHE 38 HA 0.09 0.19 1.07 -0.75 4.62 5.23 1x67A1 PHE 38 HB2 0.16 -0.05 0.14 -0.04 3.15 3.35 1x67A1 PHE 38 HB3 0.05 -0.02 -0.07 -0.04 3.06 2.98 1x67A1 PHE 38 HD2 0.12 0.02 -0.26 -0.04 7.28 7.11 1x67A1 PHE 38 HE2 0.12 0.03 -0.10 -0.04 7.38 7.40 1x67A1 PHE 38 HZ 0.09 0.01 -0.26 -0.04 7.32 7.12 1x67A1 THR 39 H 0.14 0.44 0.17 -0.55 8.28 8.48 1x67A1 THR 39 HA 0.11 0.19 1.04 -0.75 4.39 4.98 1x67A1 THR 39 HB 0.14 -0.08 -0.07 -0.04 4.32 4.26 1x67A1 THR 39 HG23 0.10 0.08 -0.11 -0.04 1.22 1.25 1x67A1 TYR 40 H 0.27 0.15 0.17 -0.55 8.29 8.34 1x67A1 TYR 40 HA 0.10 0.14 0.50 -0.75 4.56 4.54 1x67A1 TYR 40 HB2 0.08 0.08 0.00 -0.04 3.06 3.18 1x67A1 TYR 40 HB3 0.08 -0.03 0.05 -0.04 2.98 3.03 1x67A1 TYR 40 HD2 0.11 -0.06 0.08 -0.04 7.15 7.24 1x67A1 TYR 40 HE2 0.20 -0.01 -0.01 -0.04 6.85 6.99 1x67A1 GLU 41 H 0.20 0.15 0.19 -0.55 8.60 8.60 1x67A1 GLU 41 HA 0.09 0.20 0.64 -0.75 4.29 4.47 1x67A1 GLU 41 HB2 0.09 -0.01 0.18 -0.04 2.09 2.30 1x67A1 GLU 41 HB3 0.07 -0.04 0.07 -0.04 1.99 2.05 1x67A1 GLU 41 HG2 0.05 0.05 0.01 -0.04 2.34 2.41 1x67A1 GLU 41 HG3 0.06 0.04 -0.04 -0.04 2.34 2.35 1x67A1 GLY 42 H 0.09 -0.03 0.05 -0.55 8.43 7.99 1x67A1 GLY 42 HA2 0.05 0.32 0.89 -0.51 4.01 4.76 1x67A1 GLY 42 HA3 0.04 -0.06 0.38 -0.51 4.01 3.86 1x67A1 ASN 43 H 0.03 0.12 0.11 -0.55 8.53 8.24 1x67A1 ASN 43 HA -0.02 0.27 0.86 -0.75 4.76 5.11 1x67A1 ASN 43 HB2 0.00 -0.01 0.08 -0.04 2.88 2.91 1x67A1 ASN 43 HB3 -0.01 0.02 0.19 -0.04 2.79 2.94 1x67A1 ASN 43 HD21 -0.02 -0.01 0.02 -0.04 7.03 6.98 1x67A1 ASN 43 HD22 0.00 0.02 -0.05 -0.04 7.74 7.67 1x67A1 SER 44 H 0.04 0.02 -0.06 -0.55 8.46 7.92 1x67A1 SER 44 HA 0.02 0.27 0.87 -0.75 4.49 4.89 1x67A1 SER 44 HB2 0.05 0.06 0.01 -0.04 3.95 4.02 1x67A1 SER 44 HB3 0.03 0.10 0.04 -0.04 3.93 4.06 1x67A1 ASN 45 H 0.07 0.18 0.12 -0.55 8.53 8.35 1x67A1 ASN 45 HA 0.33 0.06 0.49 -0.75 4.76 4.89 1x67A1 ASN 45 HB2 0.06 0.02 0.22 -0.04 2.88 3.15 1x67A1 ASN 45 HB3 0.14 0.07 -0.06 -0.04 2.79 2.90 1x67A1 ASN 45 HD21 0.05 0.03 0.13 -0.04 7.03 7.20 1x67A1 ASN 45 HD22 0.08 0.03 0.08 -0.04 7.74 7.90 1x67A1 ASP 46 H 0.41 0.26 0.12 -0.55 8.40 8.64 1x67A1 ASP 46 HA 0.02 -0.25 0.54 -0.75 4.63 4.20 1x67A1 ASP 46 HB2 0.07 0.12 -0.50 -0.04 2.71 2.36 1x67A1 ASP 46 HB3 0.08 -0.03 0.09 -0.04 2.70 2.80 1x67A1 ILE 47 H -0.07 -0.08 0.16 -0.55 8.25 7.72 1x67A1 ILE 47 HA -0.15 0.17 0.40 -0.75 4.18 3.84 1x67A1 ILE 47 HB -0.20 -0.03 0.03 -0.04 1.89 1.66 1x67A1 ILE 47 HG12 -0.13 -0.25 0.03 -0.04 1.49 1.10 1x67A1 ILE 47 HG13 -0.22 0.10 -0.06 -0.04 1.21 0.98 1x67A1 ILE 47 HG23 -0.05 0.05 -0.21 -0.04 0.93 0.68 1x67A1 ILE 47 HD13 -0.65 0.03 -0.15 -0.04 0.88 0.07 1x67A1 ARG 48 H 0.05 0.74 0.22 -0.55 8.46 8.92 1x67A1 ARG 48 HA 0.08 0.08 0.76 -0.75 4.34 4.52 1x67A1 ARG 48 HB2 0.06 -0.07 0.13 -0.04 1.90 1.98 1x67A1 ARG 48 HB3 0.04 -0.10 -0.19 -0.04 1.80 1.52 1x67A1 ARG 48 HG2 0.08 -0.11 -0.23 -0.04 1.67 1.36 1x67A1 ARG 48 HG3 0.09 0.17 -0.16 -0.04 1.67 1.72 1x67A1 ARG 48 HD2 0.05 -0.10 -0.01 -0.04 3.22 3.11 1x67A1 ARG 48 HD3 0.06 -0.09 -0.05 -0.04 3.22 3.10 1x67A1 VAL 49 H 0.12 0.05 0.13 -0.55 8.24 8.00 1x67A1 VAL 49 HA -0.02 0.18 0.63 -0.75 4.13 4.17 1x67A1 VAL 49 HB 0.03 -0.02 0.06 -0.04 2.12 2.15 1x67A1 VAL 49 HG13 -0.13 -0.00 -0.06 -0.04 0.97 0.74 1x67A1 VAL 49 HG23 0.20 -0.01 -0.10 -0.04 0.95 1.01 1x67A1 ALA 50 H -0.17 0.49 0.38 -0.55 8.40 8.55 1x67A1 ALA 50 HA 0.02 0.22 0.93 -0.75 4.34 4.77 1x67A1 ALA 50 HB3 0.04 -0.02 -0.11 -0.04 1.41 1.28 1x67A1 GLY 51 H -0.10 0.23 0.32 -0.55 8.43 8.33 1x67A1 GLY 51 HA2 -0.00 0.11 0.51 -0.51 4.01 4.11 1x67A1 GLY 51 HA3 0.26 0.07 0.33 -0.51 4.01 4.16 1x67A1 THR 52 H -0.29 0.28 0.18 -0.55 8.28 7.91 1x67A1 THR 52 HA -1.57 0.11 0.73 -0.75 4.39 2.91 1x67A1 THR 52 HB -0.45 0.12 0.13 -0.04 4.32 4.08 1x67A1 THR 52 HG23 -0.33 -0.02 -0.03 -0.04 1.22 0.80 1x67A1 GLY 53 H -1.80 0.35 0.26 -0.55 8.43 6.70 1x67A1 GLY 53 HA2 -0.29 0.25 0.49 -0.51 4.01 3.94 1x67A1 GLY 53 HA3 -0.17 0.02 0.38 -0.51 4.01 3.73 1x67A1 GLU 54 H -0.01 0.28 0.10 -0.55 8.60 8.42 1x67A1 GLU 54 HA 0.02 0.02 0.87 -0.75 4.29 4.45 1x67A1 GLU 54 HB2 -0.02 0.06 -0.02 -0.04 2.09 2.08 1x67A1 GLU 54 HB3 0.03 0.06 0.13 -0.04 1.99 2.16 1x67A1 GLU 54 HG2 -0.01 -0.01 -0.09 -0.04 2.34 2.19 1x67A1 GLU 54 HG3 -0.03 -0.08 -0.12 -0.04 2.34 2.07 1x67A1 GLY 55 H 0.49 0.08 -0.42 -0.55 8.43 8.03 1x67A1 GLY 55 HA2 0.12 0.17 0.42 -0.51 4.01 4.22 1x67A1 GLY 55 HA3 0.23 -0.01 0.23 -0.51 4.01 3.94 1x67A1 GLY 56 H 0.45 0.07 -0.36 -0.55 8.43 8.04 1x67A1 GLY 56 HA2 0.14 0.19 0.21 -0.51 4.01 4.04 1x67A1 GLY 56 HA3 0.05 0.16 0.81 -0.51 4.01 4.52 1x67A1 LEU 57 H -0.02 0.23 0.18 -0.55 8.37 8.22 1x67A1 LEU 57 HA -0.11 0.19 0.66 -0.75 4.35 4.33 1x67A1 LEU 57 HB2 -0.04 -0.02 0.10 -0.04 1.64 1.64 1x67A1 LEU 57 HB3 -0.05 0.08 0.00 -0.04 1.64 1.62 1x67A1 LEU 57 HG 0.01 -0.01 -0.11 -0.04 1.64 1.48 1x67A1 LEU 57 HD13 -0.01 0.02 0.02 -0.04 0.93 0.93 1x67A1 LEU 57 HD23 0.00 0.03 -0.09 -0.04 0.89 0.78 1x67A1 GLU 58 H -0.08 0.14 0.01 -0.55 8.60 8.12 1x67A1 GLU 58 HA -0.12 0.13 0.43 -0.75 4.29 3.97 1x67A1 GLU 58 HB2 -0.07 0.08 0.05 -0.04 2.09 2.11 1x67A1 GLU 58 HB3 -0.07 0.06 0.02 -0.04 1.99 1.96 1x67A1 GLU 58 HG2 -0.05 -0.04 0.05 -0.04 2.34 2.25 1x67A1 GLU 58 HG3 -0.04 0.01 0.11 -0.04 2.34 2.38 1x67A1 GLU 59 H -0.21 0.10 -0.54 -0.55 8.60 7.41 1x67A1 GLU 59 HA -0.25 0.18 0.42 -0.75 4.29 3.89 1x67A1 GLU 59 HB2 -0.04 0.03 -0.08 -0.04 2.09 1.96 1x67A1 GLU 59 HB3 -0.30 -0.01 -0.21 -0.04 1.99 1.42 1x67A1 GLU 59 HG2 0.32 -0.05 -0.11 -0.04 2.34 2.46 1x67A1 GLU 59 HG3 -0.12 0.05 -0.04 -0.04 2.34 2.19 1x67A1 MET 60 H -0.73 0.12 -0.53 -0.55 8.47 6.78 1x67A1 MET 60 HA -1.77 0.06 0.30 -0.75 4.52 2.36 1x67A1 MET 60 HB2 -0.59 0.07 0.06 -0.04 2.15 1.64 1x67A1 MET 60 HB3 -0.37 0.06 0.12 -0.04 2.03 1.81 1x67A1 MET 60 HG2 -0.27 -0.04 -0.13 -0.04 2.63 2.15 1x67A1 MET 60 HG3 0.03 -0.03 -0.09 -0.04 2.56 2.42 1x67A1 MET 60 HE3 -0.01 0.02 -0.08 -0.04 2.10 1.99 1x67A1 VAL 61 H -0.36 0.49 -0.19 -0.55 8.24 7.62 1x67A1 VAL 61 HA -0.39 0.03 0.35 -0.75 4.13 3.36 1x67A1 VAL 61 HB -0.19 -0.05 0.00 -0.04 2.12 1.84 1x67A1 VAL 61 HG13 -0.14 -0.02 0.03 -0.04 0.97 0.80 1x67A1 VAL 61 HG23 -0.17 0.00 -0.03 -0.04 0.95 0.71 1x67A1 GLU 62 H -0.34 0.13 -0.70 -0.55 8.60 7.14 1x67A1 GLU 62 HA -0.18 0.04 0.35 -0.75 4.29 3.75 1x67A1 GLU 62 HB2 -0.25 0.05 0.11 -0.04 2.09 1.95 1x67A1 GLU 62 HB3 -0.15 -0.02 -0.05 -0.04 1.99 1.72 1x67A1 GLU 62 HG2 -0.13 -0.05 0.01 -0.04 2.34 2.13 1x67A1 GLU 62 HG3 -0.13 0.01 0.01 -0.04 2.34 2.19 1x67A1 GLU 63 H -0.42 0.26 -0.52 -0.55 8.60 7.37 1x67A1 GLU 63 HA -0.15 0.10 0.51 -0.75 4.29 3.99 1x67A1 GLU 63 HB2 -0.44 0.13 0.06 -0.04 2.09 1.80 1x67A1 GLU 63 HB3 -0.12 -0.08 -0.09 -0.04 1.99 1.66 1x67A1 GLU 63 HG2 -0.16 0.01 -0.11 -0.04 2.34 2.04 1x67A1 GLU 63 HG3 -0.02 -0.10 -0.09 -0.04 2.34 2.09 1x67A1 LEU 64 H -0.44 0.18 -0.32 -0.55 8.37 7.23 1x67A1 LEU 64 HA -0.66 -0.07 0.29 -0.75 4.35 3.16 1x67A1 LEU 64 HB2 -0.85 0.24 0.10 -0.04 1.64 1.10 1x67A1 LEU 64 HB3 -2.49 -0.08 -0.16 -0.04 1.64 -1.14 1x67A1 LEU 64 HG -0.58 0.17 -0.05 -0.04 1.64 1.13 1x67A1 LEU 64 HD13 -0.62 -0.02 -0.13 -0.04 0.93 0.12 1x67A1 LEU 64 HD23 -0.84 -0.01 -0.14 -0.04 0.89 -0.14 1x67A1 ASN 65 H -0.16 0.11 0.14 -0.55 8.53 8.07 1x67A1 ASN 65 HA 0.05 0.19 0.83 -0.75 4.76 5.08 1x67A1 ASN 65 HB2 0.05 0.10 0.09 -0.04 2.88 3.07 1x67A1 ASN 65 HB3 0.15 -0.12 -0.02 -0.04 2.79 2.76 1x67A1 ASN 65 HD21 0.04 -0.00 -0.03 -0.04 7.03 7.00 1x67A1 ASN 65 HD22 0.03 -0.01 -0.04 -0.04 7.74 7.68 1x67A1 SER 66 H 0.23 0.26 0.09 -0.55 8.46 8.49 1x67A1 SER 66 HA 0.43 0.03 0.52 -0.75 4.49 4.72 1x67A1 SER 66 HB2 0.11 -0.05 0.13 -0.04 3.95 4.10 1x67A1 SER 66 HB3 0.30 -0.00 0.13 -0.04 3.93 4.32 1x67A1 GLY 67 H 0.13 0.24 0.36 -0.55 8.43 8.61 1x67A1 GLY 67 HA2 0.01 -0.14 0.25 -0.51 4.01 3.61 1x67A1 GLY 67 HA3 0.06 0.21 0.53 -0.51 4.01 4.30 1x67A1 LYS 68 H 0.20 0.38 0.21 -0.55 8.42 8.66 1x67A1 LYS 68 HA 0.06 0.17 0.94 -0.75 4.32 4.74 1x67A1 LYS 68 HB2 0.19 0.03 -0.01 -0.04 1.87 2.04 1x67A1 LYS 68 HB3 0.16 0.04 0.04 -0.04 1.79 1.98 1x67A1 LYS 68 HG2 0.07 0.06 -0.13 -0.04 1.46 1.42 1x67A1 LYS 68 HG3 0.09 -0.13 -0.46 -0.04 1.46 0.92 1x67A1 LYS 68 HD2 0.07 0.01 -0.10 -0.04 1.69 1.63 1x67A1 LYS 68 HD3 0.11 0.00 -0.07 -0.04 1.68 1.68 1x67A1 LYS 68 HE2 0.10 0.04 -0.04 -0.04 2.99 3.06 1x67A1 LYS 68 HE3 0.13 -0.02 -0.03 -0.04 2.99 3.03 1x67A1 VAL 69 H 0.11 0.12 0.16 -0.55 8.24 8.08 1x67A1 VAL 69 HA 0.03 0.19 0.71 -0.75 4.13 4.30 1x67A1 VAL 69 HB 0.27 -0.08 0.16 -0.04 2.12 2.43 1x67A1 VAL 69 HG13 -0.06 0.06 -0.06 -0.04 0.97 0.88 1x67A1 VAL 69 HG23 -0.03 -0.01 0.02 -0.04 0.95 0.89 1x67A1 MET 70 H 0.23 0.50 0.34 -0.55 8.47 8.98 1x67A1 MET 70 HA 0.17 0.24 0.91 -0.75 4.52 5.09 1x67A1 MET 70 HB2 0.23 -0.06 -0.05 -0.04 2.15 2.23 1x67A1 MET 70 HB3 0.17 -0.05 0.02 -0.04 2.03 2.13 1x67A1 MET 70 HG2 0.21 0.04 -0.22 -0.04 2.63 2.62 1x67A1 MET 70 HG3 0.37 0.02 -0.69 -0.04 2.56 2.22 1x67A1 MET 70 HE3 0.06 0.02 -0.14 -0.04 2.10 1.99 1x67A1 TYR 71 H 0.36 0.34 0.33 -0.55 8.29 8.76 1x67A1 TYR 71 HA 0.23 0.23 1.18 -0.75 4.56 5.44 1x67A1 TYR 71 HB2 0.27 -0.03 0.17 -0.04 3.06 3.43 1x67A1 TYR 71 HB3 0.20 0.09 0.02 -0.04 2.98 3.25 1x67A1 TYR 71 HD2 0.09 0.11 -0.04 -0.04 7.15 7.27 1x67A1 TYR 71 HE2 0.03 -0.04 -0.11 -0.04 6.85 6.69 1x67A1 ALA 72 H 0.30 0.50 0.35 -0.55 8.40 9.01 1x67A1 ALA 72 HA 0.29 0.25 1.03 -0.75 4.34 5.15 1x67A1 ALA 72 HB3 0.13 -0.03 0.01 -0.04 1.41 1.48 1x67A1 PHE 73 H 0.42 0.37 0.25 -0.55 8.34 8.83 1x67A1 PHE 73 HA 0.19 0.35 1.13 -0.75 4.62 5.54 1x67A1 PHE 73 HB2 0.29 -0.05 -0.06 -0.04 3.15 3.29 1x67A1 PHE 73 HB3 0.27 -0.04 0.18 -0.04 3.06 3.43 1x67A1 PHE 73 HD2 0.12 -0.01 0.03 -0.04 7.28 7.38 1x67A1 PHE 73 HE2 -0.18 -0.01 -0.19 -0.04 7.38 6.96 1x67A1 PHE 73 HZ -0.38 0.05 -0.13 -0.04 7.32 6.82 1x67A1 CYS 74 H 0.02 0.24 0.14 -0.55 8.50 8.36 1x67A1 CYS 74 HA 0.06 0.37 1.10 -0.75 4.58 5.35 1x67A1 CYS 74 HB2 0.07 -0.10 -0.00 -0.04 2.97 2.90 1x67A1 CYS 74 HB3 0.02 -0.01 -0.08 -0.04 2.97 2.85 1x67A1 ARG 75 H 0.00 0.42 0.27 -0.55 8.46 8.60 1x67A1 ARG 75 HA -0.03 0.24 1.05 -0.75 4.34 4.85 1x67A1 ARG 75 HB2 0.00 0.06 -0.11 -0.04 1.90 1.81 1x67A1 ARG 75 HB3 0.01 -0.01 0.23 -0.04 1.80 1.99 1x67A1 ARG 75 HG2 -0.02 -0.02 -0.20 -0.04 1.67 1.39 1x67A1 ARG 75 HG3 0.25 -0.01 -0.12 -0.04 1.67 1.76 1x67A1 ARG 75 HD2 0.05 -0.09 -0.09 -0.04 3.22 3.04 1x67A1 ARG 75 HD3 0.09 0.35 -0.02 -0.04 3.22 3.59 1x67A1 VAL 76 H -0.05 0.36 0.20 -0.55 8.24 8.20 1x67A1 VAL 76 HA -0.02 0.19 0.93 -0.75 4.13 4.47 1x67A1 VAL 76 HB -0.02 -0.01 0.10 -0.04 2.12 2.15 1x67A1 VAL 76 HG13 -0.00 -0.01 -0.15 -0.04 0.97 0.76 1x67A1 VAL 76 HG23 -0.03 -0.00 -0.19 -0.04 0.95 0.69 1x67A1 LYS 77 H -0.04 0.10 0.13 -0.55 8.42 8.06 1x67A1 LYS 77 HA -0.10 0.35 0.79 -0.75 4.32 4.62 1x67A1 LYS 77 HB2 -0.05 0.07 -0.27 -0.04 1.87 1.57 1x67A1 LYS 77 HB3 -0.05 0.00 -0.19 -0.04 1.79 1.52 1x67A1 LYS 77 HG2 -0.03 -0.12 0.08 -0.04 1.46 1.35 1x67A1 LYS 77 HG3 -0.03 0.06 -0.12 -0.04 1.46 1.33 1x67A1 LYS 77 HD2 -0.03 0.06 -0.06 -0.04 1.69 1.62 1x67A1 LYS 77 HD3 -0.02 -0.07 -0.01 -0.04 1.68 1.54 1x67A1 LYS 77 HE2 -0.02 -0.07 -0.03 -0.04 2.99 2.83 1x67A1 LYS 77 HE3 -0.03 0.12 -0.06 -0.04 2.99 2.98 1x67A1 ASP 78 H -0.09 0.39 0.14 -0.55 8.40 8.29 1x67A1 ASP 78 HA -0.05 0.14 0.37 -0.75 4.63 4.34 1x67A1 ASP 78 HB2 -0.09 0.05 0.15 -0.04 2.71 2.79 1x67A1 ASP 78 HB3 -0.05 -0.32 0.04 -0.04 2.70 2.33 1x67A1 PRO 79 HA -0.02 0.15 0.46 -0.51 4.44 4.52 1x67A1 PRO 79 HB2 -0.01 0.05 -0.01 -0.04 2.28 2.27 1x67A1 PRO 79 HB3 -0.01 0.03 0.09 -0.04 2.02 2.09 1x67A1 PRO 79 HG2 -0.01 -0.02 0.17 -0.04 2.03 2.12 1x67A1 PRO 79 HG3 -0.01 0.07 0.10 -0.04 2.03 2.15 1x67A1 PRO 79 HD2 -0.03 0.12 0.23 -0.04 3.68 3.97 1x67A1 PRO 79 HD3 -0.02 0.19 0.16 -0.04 3.65 3.94 1x67A1 ASN 80 H -0.02 0.11 0.06 -0.55 8.53 8.13 1x67A1 ASN 80 HA -0.01 0.19 0.67 -0.75 4.76 4.85 1x67A1 ASN 80 HB2 -0.01 0.01 0.11 -0.04 2.88 2.94 1x67A1 ASN 80 HB3 -0.01 0.04 0.04 -0.04 2.79 2.82 1x67A1 ASN 80 HD21 -0.01 0.06 0.11 -0.04 7.03 7.14 1x67A1 ASN 80 HD22 -0.01 0.01 0.04 -0.04 7.74 7.74 1x67A1 SER 81 H -0.03 0.05 0.03 -0.55 8.46 7.97 1x67A1 SER 81 HA -0.02 0.12 0.37 -0.75 4.49 4.20 1x67A1 SER 81 HB2 -0.04 0.07 0.09 -0.04 3.95 4.03 1x67A1 SER 81 HB3 -0.04 0.04 0.14 -0.04 3.93 4.03 1x67A1 GLY 82 H -0.04 -0.06 -0.61 -0.55 8.43 7.17 1x67A1 GLY 82 HA2 -0.04 0.26 0.17 -0.51 4.01 3.89 1x67A1 GLY 82 HA3 -0.03 0.08 0.24 -0.51 4.01 3.80 1x67A1 LEU 83 H -0.08 -0.10 -0.44 -0.55 8.37 7.21 1x67A1 LEU 83 HA -0.07 0.25 0.86 -0.75 4.35 4.64 1x67A1 LEU 83 HB2 -0.11 -0.10 -0.06 -0.04 1.64 1.33 1x67A1 LEU 83 HB3 -0.11 0.09 -0.00 -0.04 1.64 1.58 1x67A1 LEU 83 HG -0.05 0.24 -0.20 -0.04 1.64 1.59 1x67A1 LEU 83 HD13 -0.04 -0.02 -0.02 -0.04 0.93 0.82 1x67A1 LEU 83 HD23 -0.04 0.02 -0.03 -0.04 0.89 0.79 1x67A1 PRO 84 HA -0.15 0.12 0.36 -0.51 4.44 4.26 1x67A1 PRO 84 HB2 -0.18 0.10 0.03 -0.04 2.28 2.19 1x67A1 PRO 84 HB3 -0.08 0.00 0.03 -0.04 2.02 1.93 1x67A1 PRO 84 HG2 -0.14 0.03 0.17 -0.04 2.03 2.04 1x67A1 PRO 84 HG3 -0.07 0.02 0.10 -0.04 2.03 2.04 1x67A1 PRO 84 HD2 -0.10 0.06 0.21 -0.04 3.68 3.81 1x67A1 PRO 84 HD3 -0.07 0.16 0.19 -0.04 3.65 3.89 1x67A1 LYS 85 H -0.24 0.71 0.49 -0.55 8.42 8.83 1x67A1 LYS 85 HA -0.78 0.16 0.92 -0.75 4.32 3.87 1x67A1 LYS 85 HB2 -0.23 -0.05 0.04 -0.04 1.87 1.59 1x67A1 LYS 85 HB3 -0.48 -0.01 0.09 -0.04 1.79 1.36 1x67A1 LYS 85 HG2 -0.39 0.00 -0.32 -0.04 1.46 0.71 1x67A1 LYS 85 HG3 -0.23 -0.07 0.01 -0.04 1.46 1.12 1x67A1 LYS 85 HD2 -0.47 0.05 0.04 -0.04 1.69 1.26 1x67A1 LYS 85 HD3 -0.99 0.01 -0.01 -0.04 1.68 0.65 1x67A1 LYS 85 HE2 -0.16 -0.14 -0.01 -0.04 2.99 2.64 1x67A1 LYS 85 HE3 -0.10 0.12 0.02 -0.04 2.99 2.99 1x67A1 PHE 86 H -0.09 0.18 0.23 -0.55 8.34 8.11 1x67A1 PHE 86 HA -0.18 0.26 0.96 -0.75 4.62 4.91 1x67A1 PHE 86 HB2 0.28 0.03 -0.28 -0.04 3.15 3.13 1x67A1 PHE 86 HB3 0.14 0.07 -0.12 -0.04 3.06 3.11 1x67A1 PHE 86 HD2 0.02 0.01 -0.08 -0.04 7.28 7.18 1x67A1 PHE 86 HE2 0.02 0.03 -0.02 -0.04 7.38 7.37 1x67A1 PHE 86 HZ -0.00 0.03 0.03 -0.04 7.32 7.34 1x67A1 VAL 87 H -0.07 0.61 0.32 -0.55 8.24 8.56 1x67A1 VAL 87 HA 0.15 0.18 1.02 -0.75 4.13 4.73 1x67A1 VAL 87 HB 0.04 -0.09 0.03 -0.04 2.12 2.07 1x67A1 VAL 87 HG13 0.09 -0.00 -0.14 -0.04 0.97 0.87 1x67A1 VAL 87 HG23 0.02 0.01 -0.26 -0.04 0.95 0.68 1x67A1 LEU 88 H 0.18 0.50 0.31 -0.55 8.37 8.81 1x67A1 LEU 88 HA 0.36 0.26 1.12 -0.75 4.35 5.33 1x67A1 LEU 88 HB2 0.26 0.05 -0.01 -0.04 1.64 1.90 1x67A1 LEU 88 HB3 0.18 -0.10 0.17 -0.04 1.64 1.85 1x67A1 LEU 88 HG 0.13 0.04 -0.03 -0.04 1.64 1.74 1x67A1 LEU 88 HD13 0.25 -0.04 -0.23 -0.04 0.93 0.87 1x67A1 LEU 88 HD23 0.24 0.03 0.01 -0.04 0.89 1.13 1x67A1 ILE 89 H 0.26 0.55 0.34 -0.55 8.25 8.85 1x67A1 ILE 89 HA 0.15 0.38 1.16 -0.75 4.18 5.11 1x67A1 ILE 89 HB 0.18 -0.06 0.17 -0.04 1.89 2.14 1x67A1 ILE 89 HG12 0.12 0.04 -0.10 -0.04 1.49 1.51 1x67A1 ILE 89 HG13 0.14 -0.04 -0.47 -0.04 1.21 0.80 1x67A1 ILE 89 HG23 0.19 -0.02 -0.11 -0.04 0.93 0.95 1x67A1 ILE 89 HD13 0.09 -0.02 -0.12 -0.04 0.88 0.79 1x67A1 ASN 90 H 0.12 0.53 0.31 -0.55 8.53 8.95 1x67A1 ASN 90 HA -0.00 0.18 0.89 -0.75 4.76 5.07 1x67A1 ASN 90 HB2 0.05 -0.02 0.25 -0.04 2.88 3.11 1x67A1 ASN 90 HB3 -0.02 0.02 0.12 -0.04 2.79 2.86 1x67A1 ASN 90 HD21 0.10 0.01 -0.09 -0.04 7.03 7.02 1x67A1 ASN 90 HD22 0.15 0.03 -0.10 -0.04 7.74 7.78 1x67A1 TRP 91 H 0.21 0.25 0.01 -0.55 7.97 7.89 1x67A1 TRP 91 HA -0.02 -0.05 0.20 -0.75 4.62 4.00 1x67A1 TRP 91 HB2 -0.00 -0.03 -0.05 -0.04 3.23 3.10 1x67A1 TRP 91 HB3 -0.05 0.07 0.08 -0.04 3.23 3.30 1x67A1 TRP 91 HD1 -0.01 -0.03 0.03 -0.04 7.22 7.18 1x67A1 TRP 91 HE1 -0.00 0.47 -0.04 -0.04 10.20 10.59 1x67A1 TRP 91 HE3 -0.01 -0.01 -0.30 -0.04 7.59 7.23 1x67A1 TRP 91 HZ2 -0.01 -0.12 -0.48 -0.04 7.44 6.78 1x67A1 TRP 91 HZ3 -0.02 0.09 -0.85 -0.04 7.13 6.32 1x67A1 TRP 91 HH2 -0.02 -0.21 -0.25 -0.04 7.19 6.67 1x67A1 THR 92 H -0.63 0.18 0.09 -0.55 8.28 7.37 1x67A1 THR 92 HA -0.36 0.05 0.91 -0.75 4.39 4.24 1x67A1 THR 92 HB -0.25 0.02 0.26 -0.04 4.32 4.31 1x67A1 THR 92 HG23 -0.16 -0.01 -0.05 -0.04 1.22 0.96 1x67A1 GLY 93 H -0.58 0.22 -0.11 -0.55 8.43 7.41 1x67A1 GLY 93 HA2 -0.61 0.13 0.43 -0.51 4.01 3.45 1x67A1 GLY 93 HA3 -0.23 -0.25 0.33 -0.51 4.01 3.36 1x67A1 GLU 94 H -0.20 0.10 0.16 -0.55 8.60 8.11 1x67A1 GLU 94 HA -0.13 0.21 0.46 -0.75 4.29 4.08 1x67A1 GLU 94 HB2 -0.07 0.05 0.05 -0.04 2.09 2.07 1x67A1 GLU 94 HB3 -0.11 -0.02 0.08 -0.04 1.99 1.90 1x67A1 GLU 94 HG2 -0.05 -0.17 0.06 -0.04 2.34 2.13 1x67A1 GLU 94 HG3 -0.04 0.07 -0.20 -0.04 2.34 2.13 1x67A1 GLY 95 H -0.06 -0.03 -0.24 -0.55 8.43 7.55 1x67A1 GLY 95 HA2 -0.03 0.06 0.29 -0.51 4.01 3.82 1x67A1 GLY 95 HA3 -0.02 0.03 0.23 -0.51 4.01 3.74 1x67A1 VAL 96 H -0.07 0.08 -0.84 -0.55 8.24 6.86 1x67A1 VAL 96 HA -0.04 -0.02 0.47 -0.75 4.13 3.78 1x67A1 VAL 96 HB -0.09 0.18 -0.00 -0.04 2.12 2.17 1x67A1 VAL 96 HG13 -0.06 0.01 -0.09 -0.04 0.97 0.79 1x67A1 VAL 96 HG23 -0.06 -0.06 -0.17 -0.04 0.95 0.62 1x67A1 ASN 97 H -0.04 0.05 0.19 -0.55 8.53 8.19 1x67A1 ASN 97 HA -0.03 0.19 0.38 -0.75 4.76 4.54 1x67A1 ASN 97 HB2 -0.03 -0.21 0.21 -0.04 2.88 2.82 1x67A1 ASN 97 HB3 -0.03 0.15 0.18 -0.04 2.79 3.05 1x67A1 ASN 97 HD21 -0.03 -0.17 -0.02 -0.04 7.03 6.77 1x67A1 ASN 97 HD22 -0.04 0.13 -0.08 -0.04 7.74 7.71 1x67A1 ASP 98 H -0.03 0.16 0.21 -0.55 8.40 8.19 1x67A1 ASP 98 HA -0.04 0.23 0.65 -0.75 4.63 4.73 1x67A1 ASP 98 HB2 -0.02 -0.03 0.15 -0.04 2.71 2.76 1x67A1 ASP 98 HB3 -0.02 0.05 0.04 -0.04 2.70 2.73 1x67A1 VAL 99 H -0.03 0.09 0.07 -0.55 8.24 7.83 1x67A1 VAL 99 HA -0.02 0.14 0.37 -0.75 4.13 3.86 1x67A1 VAL 99 HB -0.02 -0.01 0.01 -0.04 2.12 2.06 1x67A1 VAL 99 HG13 -0.02 0.02 0.04 -0.04 0.97 0.97 1x67A1 VAL 99 HG23 -0.02 0.02 0.07 -0.04 0.95 0.98 1x67A1 ARG 100 H -0.04 0.03 -0.69 -0.55 8.46 7.21 1x67A1 ARG 100 HA -0.05 0.16 0.61 -0.75 4.34 4.30 1x67A1 ARG 100 HB2 -0.05 -0.00 -0.01 -0.04 1.90 1.79 1x67A1 ARG 100 HB3 -0.05 0.12 -0.05 -0.04 1.80 1.78 1x67A1 ARG 100 HG2 -0.07 0.04 -0.07 -0.04 1.67 1.53 1x67A1 ARG 100 HG3 -0.09 -0.06 -0.13 -0.04 1.67 1.35 1x67A1 ARG 100 HD2 -0.10 -0.00 -0.01 -0.04 3.22 3.07 1x67A1 ARG 100 HD3 -0.08 0.02 -0.02 -0.04 3.22 3.10 1x67A1 LYS 101 H -0.05 0.29 -0.17 -0.55 8.42 7.94 1x67A1 LYS 101 HA -0.05 0.03 0.35 -0.75 4.32 3.90 1x67A1 LYS 101 HB2 -0.04 0.05 0.22 -0.04 1.87 2.06 1x67A1 LYS 101 HB3 -0.04 -0.01 0.01 -0.04 1.79 1.71 1x67A1 LYS 101 HG2 -0.08 -0.05 0.03 -0.04 1.46 1.31 1x67A1 LYS 101 HG3 -0.07 0.24 0.03 -0.04 1.46 1.62 1x67A1 LYS 101 HD2 -0.05 -0.08 0.01 -0.04 1.69 1.52 1x67A1 LYS 101 HD3 -0.08 -0.02 -0.01 -0.04 1.68 1.53 1x67A1 LYS 101 HE2 -0.06 0.30 -0.10 -0.04 2.99 3.09 1x67A1 LYS 101 HE3 -0.06 -0.13 -0.02 -0.04 2.99 2.73 1x67A1 GLY 102 H -0.03 0.34 -0.50 -0.55 8.43 7.70 1x67A1 GLY 102 HA2 -0.01 0.12 0.59 -0.51 4.01 4.20 1x67A1 GLY 102 HA3 -0.01 0.07 0.24 -0.51 4.01 3.80 1x67A1 ALA 103 H -0.03 0.24 -0.36 -0.55 8.40 7.70 1x67A1 ALA 103 HA -0.00 0.15 0.68 -0.75 4.34 4.41 1x67A1 ALA 103 HB3 -0.05 0.03 0.13 -0.04 1.41 1.48 1x67A1 CYS 104 H -0.06 0.53 -0.08 -0.55 8.50 8.34 1x67A1 CYS 104 HA -0.27 0.06 0.58 -0.75 4.58 4.20 1x67A1 CYS 104 HB2 0.01 -0.04 0.04 -0.04 2.97 2.93 1x67A1 CYS 104 HB3 -0.08 0.01 0.03 -0.04 2.97 2.88 1x67A1 ALA 105 H 0.00 0.26 -0.32 -0.55 8.40 7.80 1x67A1 ALA 105 HA 0.06 0.05 0.37 -0.75 4.34 4.07 1x67A1 ALA 105 HB3 0.03 0.05 0.06 -0.04 1.41 1.51 1x67A1 SER 106 H 0.08 0.22 -0.60 -0.55 8.46 7.62 1x67A1 SER 106 HA 0.08 0.08 0.39 -0.75 4.49 4.30 1x67A1 SER 106 HB2 0.12 0.13 0.08 -0.04 3.95 4.24 1x67A1 SER 106 HB3 0.18 0.05 -0.01 -0.04 3.93 4.11 1x67A1 HIS 107 H 0.28 0.39 -0.42 -0.55 8.41 8.12 1x67A1 HIS 107 HA 0.05 -0.04 0.58 -0.75 4.63 4.47 1x67A1 HIS 107 HB2 0.22 0.31 0.13 -0.04 3.26 3.88 1x67A1 HIS 107 HB3 0.14 -0.09 0.03 -0.04 3.20 3.24 1x67A1 HIS 107 HD2 0.07 0.06 -0.14 -0.04 6.97 6.91 1x67A1 HIS 107 HE1 0.19 -0.07 -0.17 -0.04 7.75 7.65 1x67A1 VAL 108 H 0.21 0.36 -0.25 -0.55 8.24 8.02 1x67A1 VAL 108 HA 0.28 0.00 0.31 -0.75 4.13 3.97 1x67A1 VAL 108 HB 0.12 0.22 0.10 -0.04 2.12 2.52 1x67A1 VAL 108 HG13 0.14 -0.01 -0.07 -0.04 0.97 0.99 1x67A1 VAL 108 HG23 0.17 0.01 0.04 -0.04 0.95 1.12 1x67A1 SER 109 H 0.08 0.28 -0.49 -0.55 8.46 7.79 1x67A1 SER 109 HA 0.03 0.08 0.37 -0.75 4.49 4.21 1x67A1 SER 109 HB2 0.04 0.05 0.09 -0.04 3.95 4.09 1x67A1 SER 109 HB3 0.02 0.04 -0.01 -0.04 3.93 3.94 1x67A1 THR 110 H 0.01 0.22 -0.22 -0.55 8.28 7.73 1x67A1 THR 110 HA -0.05 0.11 0.46 -0.75 4.39 4.15 1x67A1 THR 110 HB -0.10 -0.02 0.17 -0.04 4.32 4.33 1x67A1 THR 110 HG23 -0.14 0.03 -0.16 -0.04 1.22 0.90 1x67A1 MET 111 H -0.08 0.63 -0.01 -0.55 8.47 8.46 1x67A1 MET 111 HA -0.18 0.01 0.35 -0.75 4.52 3.95 1x67A1 MET 111 HB2 -0.30 0.06 0.03 -0.04 2.15 1.89 1x67A1 MET 111 HB3 -0.59 0.04 -0.10 -0.04 2.03 1.34 1x67A1 MET 111 HG2 -0.32 -0.08 -0.04 -0.04 2.63 2.15 1x67A1 MET 111 HG3 -1.16 -0.01 -0.10 -0.04 2.56 1.25 1x67A1 MET 111 HE3 -0.71 0.03 -0.08 -0.04 2.10 1.30 1x67A1 ALA 112 H -0.03 0.52 -0.32 -0.55 8.40 8.02 1x67A1 ALA 112 HA -0.03 0.02 0.26 -0.75 4.34 3.84 1x67A1 ALA 112 HB3 0.02 0.00 0.02 -0.04 1.41 1.42 1x67A1 SER 113 H -0.05 0.29 -0.42 -0.55 8.46 7.74 1x67A1 SER 113 HA -0.05 0.03 0.32 -0.75 4.49 4.03 1x67A1 SER 113 HB2 -0.04 0.13 0.14 -0.04 3.95 4.13 1x67A1 SER 113 HB3 -0.04 -0.03 -0.08 -0.04 3.93 3.73 1x67A1 PHE 114 H -0.04 0.31 -0.26 -0.55 8.34 7.80 1x67A1 PHE 114 HA -0.30 -0.01 0.36 -0.75 4.62 3.91 1x67A1 PHE 114 HB2 -0.29 -0.04 0.04 -0.04 3.15 2.82 1x67A1 PHE 114 HB3 -0.39 0.09 0.14 -0.04 3.06 2.85 1x67A1 PHE 114 HD2 -0.45 -0.01 -0.04 -0.04 7.28 6.74 1x67A1 PHE 114 HE2 -0.51 -0.03 -0.12 -0.04 7.38 6.68 1x67A1 PHE 114 HZ -0.25 -0.07 -0.66 -0.04 7.32 6.30 1x67A1 LEU 115 H -0.39 0.60 -0.20 -0.55 8.37 7.83 1x67A1 LEU 115 HA -1.56 0.10 0.61 -0.75 4.35 2.75 1x67A1 LEU 115 HB2 -0.36 0.01 0.10 -0.04 1.64 1.35 1x67A1 LEU 115 HB3 -0.88 0.01 0.08 -0.04 1.64 0.81 1x67A1 LEU 115 HG -0.62 -0.04 -0.07 -0.04 1.64 0.87 1x67A1 LEU 115 HD13 -0.21 -0.03 -0.11 -0.04 0.93 0.55 1x67A1 LEU 115 HD23 -1.24 0.01 -0.13 -0.04 0.89 -0.51 1x67A1 LYS 116 H -0.46 0.38 -0.38 -0.55 8.42 7.40 1x67A1 LYS 116 HA -0.03 0.09 0.39 -0.75 4.32 4.02 1x67A1 LYS 116 HB2 -0.05 0.04 0.07 -0.04 1.87 1.89 1x67A1 LYS 116 HB3 0.03 -0.11 0.06 -0.04 1.79 1.73 1x67A1 LYS 116 HG2 -0.07 0.12 0.06 -0.04 1.46 1.53 1x67A1 LYS 116 HG3 -0.06 0.02 0.08 -0.04 1.46 1.47 1x67A1 LYS 116 HD2 0.01 -0.06 0.04 -0.04 1.69 1.63 1x67A1 LYS 116 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.64 1x67A1 LYS 116 HE2 -0.01 -0.05 -0.00 -0.04 2.99 2.89 1x67A1 LYS 116 HE3 -0.02 0.05 0.02 -0.04 2.99 3.00 1x67A1 GLY 117 H 0.08 0.14 0.08 -0.55 8.43 8.18 1x67A1 GLY 117 HA2 0.20 -0.02 0.32 -0.51 4.01 4.00 1x67A1 GLY 117 HA3 0.48 0.19 0.61 -0.51 4.01 4.78 1x67A1 ALA 118 H 0.23 0.19 -0.59 -0.55 8.40 7.68 1x67A1 ALA 118 HA 0.41 0.10 0.20 -0.75 4.34 4.29 1x67A1 ALA 118 HB3 0.22 0.02 -0.03 -0.04 1.41 1.58 1x67A1 HIS 119 H 0.41 0.46 0.52 -0.55 8.41 9.25 1x67A1 HIS 119 HA 0.06 0.02 0.49 -0.75 4.63 4.45 1x67A1 HIS 119 HB2 0.02 0.01 0.21 -0.04 3.26 3.46 1x67A1 HIS 119 HB3 0.01 0.01 0.11 -0.04 3.20 3.29 1x67A1 HIS 119 HD2 -0.02 -0.02 0.08 -0.04 6.97 6.96 1x67A1 HIS 119 HE1 -0.18 0.02 0.13 -0.04 7.75 7.67 1x67A1 VAL 120 H 0.18 0.22 -0.05 -0.55 8.24 8.04 1x67A1 VAL 120 HA 0.09 0.14 0.74 -0.75 4.13 4.35 1x67A1 VAL 120 HB 0.09 -0.12 -0.08 -0.04 2.12 1.96 1x67A1 VAL 120 HG13 0.06 -0.03 -0.03 -0.04 0.97 0.93 1x67A1 VAL 120 HG23 0.08 0.06 -0.25 -0.04 0.95 0.81 1x67A1 THR 121 H 0.07 0.20 0.15 -0.55 8.28 8.16 1x67A1 THR 121 HA 0.11 0.26 1.08 -0.75 4.39 5.09 1x67A1 THR 121 HB 0.07 -0.03 0.07 -0.04 4.32 4.39 1x67A1 THR 121 HG23 0.09 -0.01 -0.09 -0.04 1.22 1.16 1x67A1 ILE 122 H 0.11 0.65 0.35 -0.55 8.25 8.80 1x67A1 ILE 122 HA 0.06 0.14 0.90 -0.75 4.18 4.53 1x67A1 ILE 122 HB 0.09 -0.03 0.08 -0.04 1.89 1.99 1x67A1 ILE 122 HG12 0.06 0.10 -0.15 -0.04 1.49 1.46 1x67A1 ILE 122 HG13 0.08 -0.05 -0.57 -0.04 1.21 0.63 1x67A1 ILE 122 HG23 0.06 -0.01 -0.09 -0.04 0.93 0.84 1x67A1 ILE 122 HD13 0.06 -0.00 -0.08 -0.04 0.88 0.81 1x67A1 ASN 123 H 0.04 0.22 0.08 -0.55 8.53 8.33 1x67A1 ASN 123 HA 0.05 0.09 1.01 -0.75 4.76 5.15 1x67A1 ASN 123 HB2 0.01 -0.01 0.24 -0.04 2.88 3.08 1x67A1 ASN 123 HB3 0.01 0.07 0.11 -0.04 2.79 2.95 1x67A1 ASN 123 HD21 0.04 0.03 -0.02 -0.04 7.03 7.05 1x67A1 ASN 123 HD22 0.05 0.02 -0.09 -0.04 7.74 7.68 1x67A1 ALA 124 H 0.06 0.11 -0.05 -0.55 8.40 7.98 1x67A1 ALA 124 HA 0.01 0.15 0.75 -0.75 4.34 4.50 1x67A1 ALA 124 HB3 0.12 -0.03 -0.03 -0.04 1.41 1.42 1x67A1 ARG 125 H -0.05 -0.05 0.15 -0.55 8.46 7.96 1x67A1 ARG 125 HA -0.53 0.09 0.76 -0.75 4.34 3.90 1x67A1 ARG 125 HB2 -0.14 -0.13 0.05 -0.04 1.90 1.63 1x67A1 ARG 125 HB3 -0.26 0.03 0.02 -0.04 1.80 1.55 1x67A1 ARG 125 HG2 -0.20 0.14 0.04 -0.04 1.67 1.61 1x67A1 ARG 125 HG3 -0.14 0.09 -0.66 -0.04 1.67 0.92 1x67A1 ARG 125 HD2 -0.07 0.02 -0.09 -0.04 3.22 3.04 1x67A1 ARG 125 HD3 -0.10 -0.09 -0.04 -0.04 3.22 2.96 1x67A1 ALA 126 H -0.06 -0.00 0.18 -0.55 8.40 7.96 1x67A1 ALA 126 HA 0.01 0.24 0.81 -0.75 4.34 4.64 1x67A1 ALA 126 HB3 0.02 -0.01 0.10 -0.04 1.41 1.48 1x67A1 GLU 127 H 0.25 0.21 0.13 -0.55 8.60 8.65 1x67A1 GLU 127 HA 0.24 0.18 0.33 -0.75 4.29 4.28 1x67A1 GLU 127 HB2 0.13 -0.03 0.12 -0.04 2.09 2.26 1x67A1 GLU 127 HB3 0.04 0.03 -0.08 -0.04 1.99 1.93 1x67A1 GLU 127 HG2 -0.10 0.02 -0.01 -0.04 2.34 2.21 1x67A1 GLU 127 HG3 -0.04 -0.01 -0.04 -0.04 2.34 2.20 1x67A1 GLU 128 H 0.09 0.04 -0.24 -0.55 8.60 7.95 1x67A1 GLU 128 HA 0.04 0.14 0.46 -0.75 4.29 4.17 1x67A1 GLU 128 HB2 0.03 0.01 -0.03 -0.04 2.09 2.07 1x67A1 GLU 128 HB3 0.02 0.06 0.07 -0.04 1.99 2.11 1x67A1 GLU 128 HG2 0.04 -0.04 -0.02 -0.04 2.34 2.28 1x67A1 GLU 128 HG3 0.04 -0.01 0.03 -0.04 2.34 2.36 1x67A1 ASP 129 H 0.10 0.13 -0.54 -0.55 8.40 7.54 1x67A1 ASP 129 HA 0.05 0.20 0.66 -0.75 4.63 4.79 1x67A1 ASP 129 HB2 0.06 -0.15 0.14 -0.04 2.71 2.71 1x67A1 ASP 129 HB3 0.05 0.08 0.20 -0.04 2.70 2.99 1x67A1 VAL 130 H 0.07 0.18 -0.82 -0.55 8.24 7.13 1x67A1 VAL 130 HA 0.07 0.17 0.45 -0.75 4.13 4.07 1x67A1 VAL 130 HB 0.06 -0.03 0.06 -0.04 2.12 2.18 1x67A1 VAL 130 HG13 0.29 0.01 -0.34 -0.04 0.97 0.89 1x67A1 VAL 130 HG23 0.07 -0.02 -0.12 -0.04 0.95 0.84 1x67A1 GLU 131 H 0.03 0.10 -0.10 -0.55 8.60 8.09 1x67A1 GLU 131 HA -0.02 0.21 0.51 -0.75 4.29 4.24 1x67A1 GLU 131 HB2 0.01 0.12 0.15 -0.04 2.09 2.33 1x67A1 GLU 131 HB3 -0.00 -0.21 0.02 -0.04 1.99 1.75 1x67A1 GLU 131 HG2 -0.01 -0.03 0.06 -0.04 2.34 2.33 1x67A1 GLU 131 HG3 -0.02 0.06 0.08 -0.04 2.34 2.42 1x67A1 PRO 132 HA -0.01 0.11 0.34 -0.51 4.44 4.37 1x67A1 PRO 132 HB2 -0.01 0.01 0.10 -0.04 2.28 2.34 1x67A1 PRO 132 HB3 -0.02 0.06 0.09 -0.04 2.02 2.12 1x67A1 PRO 132 HG2 -0.02 0.09 0.08 -0.04 2.03 2.14 1x67A1 PRO 132 HG3 -0.04 -0.03 0.02 -0.04 2.03 1.95 1x67A1 PRO 132 HD2 -0.02 0.10 0.19 -0.04 3.68 3.92 1x67A1 PRO 132 HD3 -0.04 0.23 0.15 -0.04 3.65 3.95 1x67A1 GLU 133 H -0.00 0.16 -0.11 -0.55 8.60 8.10 1x67A1 GLU 133 HA 0.00 0.12 0.44 -0.75 4.29 4.09 1x67A1 GLU 133 HB2 0.00 0.08 -0.02 -0.04 2.09 2.12 1x67A1 GLU 133 HB3 -0.00 0.04 0.07 -0.04 1.99 2.06 1x67A1 GLU 133 HG2 0.00 -0.23 0.03 -0.04 2.34 2.10 1x67A1 GLU 133 HG3 0.00 0.09 -0.10 -0.04 2.34 2.30 1x67A1 CYS 134 H 0.01 0.00 -0.35 -0.55 8.50 7.62 1x67A1 CYS 134 HA 0.02 0.08 0.29 -0.75 4.58 4.21 1x67A1 CYS 134 HB2 0.02 -0.16 0.05 -0.04 2.97 2.84 1x67A1 CYS 134 HB3 0.03 0.08 -0.27 -0.04 2.97 2.77 1x67A1 ILE 135 H 0.01 0.28 -0.70 -0.55 8.25 7.30 1x67A1 ILE 135 HA 0.03 0.17 0.65 -0.75 4.18 4.28 1x67A1 ILE 135 HB 0.01 0.05 0.00 -0.04 1.89 1.92 1x67A1 ILE 135 HG12 0.05 -0.00 -0.19 -0.04 1.49 1.31 1x67A1 ILE 135 HG13 0.03 0.01 -0.38 -0.04 1.21 0.83 1x67A1 ILE 135 HG23 0.03 -0.01 -0.16 -0.04 0.93 0.76 1x67A1 ILE 135 HD13 0.02 -0.02 -0.24 -0.04 0.88 0.59 1x67A1 MET 136 H 0.01 0.63 0.13 -0.55 8.47 8.69 1x67A1 MET 136 HA -0.00 0.06 0.40 -0.75 4.52 4.23 1x67A1 MET 136 HB2 -0.00 0.02 0.17 -0.04 2.15 2.30 1x67A1 MET 136 HB3 -0.00 -0.00 -0.01 -0.04 2.03 1.97 1x67A1 MET 136 HG2 -0.00 -0.03 0.02 -0.04 2.63 2.57 1x67A1 MET 136 HG3 -0.01 -0.07 -0.02 -0.04 2.56 2.43 1x67A1 MET 136 HE3 -0.02 -0.01 -0.07 -0.04 2.10 1.95 1x67A1 GLU 137 H 0.01 0.51 -0.37 -0.55 8.60 8.21 1x67A1 GLU 137 HA 0.01 0.03 0.40 -0.75 4.29 3.97 1x67A1 GLU 137 HB2 0.01 0.14 0.02 -0.04 2.09 2.23 1x67A1 GLU 137 HB3 0.01 -0.00 -0.08 -0.04 1.99 1.88 1x67A1 GLU 137 HG2 0.00 -0.04 0.01 -0.04 2.34 2.28 1x67A1 GLU 137 HG3 0.01 -0.03 -0.07 -0.04 2.34 2.20 1x67A1 LYS 138 H 0.02 0.27 -0.53 -0.55 8.42 7.63 1x67A1 LYS 138 HA 0.02 0.12 0.72 -0.75 4.32 4.42 1x67A1 LYS 138 HB2 0.04 0.10 0.03 -0.04 1.87 1.99 1x67A1 LYS 138 HB3 0.04 0.01 0.02 -0.04 1.79 1.81 1x67A1 LYS 138 HG2 0.02 -0.08 -0.17 -0.04 1.46 1.19 1x67A1 LYS 138 HG3 0.03 0.16 0.05 -0.04 1.46 1.66 1x67A1 LYS 138 HD2 0.04 0.04 -0.01 -0.04 1.69 1.71 1x67A1 LYS 138 HD3 0.03 -0.02 -0.00 -0.04 1.68 1.65 1x67A1 LYS 138 HE2 0.03 -0.03 -0.01 -0.04 2.99 2.94 1x67A1 LYS 138 HE3 0.04 0.01 -0.01 -0.04 2.99 2.99 1x67A1 VAL 139 H 0.01 0.25 -0.13 -0.55 8.24 7.82 1x67A1 VAL 139 HA 0.01 0.08 0.30 -0.75 4.13 3.77 1x67A1 VAL 139 HB -0.01 0.04 0.06 -0.04 2.12 2.17 1x67A1 VAL 139 HG13 -0.05 -0.01 -0.21 -0.04 0.97 0.66 1x67A1 VAL 139 HG23 0.00 -0.02 -0.15 -0.04 0.95 0.75 1x67A1 ALA 140 H -0.00 0.27 -0.32 -0.55 8.40 7.81 1x67A1 ALA 140 HA -0.01 -0.03 0.46 -0.75 4.34 4.00 1x67A1 ALA 140 HB3 -0.00 -0.00 0.06 -0.04 1.41 1.42 1x67A1 SER 141 H 0.01 0.07 -0.41 -0.55 8.46 7.59 1x67A1 SER 141 HA 0.01 -0.08 0.39 -0.75 4.49 4.06 1x67A1 SER 141 HB2 0.01 -0.07 0.12 -0.04 3.95 3.98 1x67A1 SER 141 HB3 0.02 0.11 0.22 -0.04 3.93 4.23 1x67A1 GLY 142 H 0.01 0.16 0.31 -0.55 8.43 8.37 1x67A1 GLY 142 HA2 0.03 0.03 0.43 -0.51 4.01 3.99 1x67A1 GLY 142 HA3 0.03 0.11 0.35 -0.51 4.01 3.98 1x67A1 PRO 143 HA 0.01 -0.04 0.39 -0.51 4.44 4.29 1x67A1 PRO 143 HB2 0.02 0.04 0.03 -0.04 2.28 2.33 1x67A1 PRO 143 HB3 0.01 -0.03 0.07 -0.04 2.02 2.03 1x67A1 PRO 143 HG2 0.03 0.05 0.10 -0.04 2.03 2.17 1x67A1 PRO 143 HG3 0.02 0.02 0.10 -0.04 2.03 2.13 1x67A1 PRO 143 HD2 0.04 0.15 0.22 -0.04 3.68 4.05 1x67A1 PRO 143 HD3 0.03 0.15 0.23 -0.04 3.65 4.02 1x67A1 SER 144 H 0.01 -0.02 0.17 -0.55 8.46 8.07 1x67A1 SER 144 HA 0.00 0.11 0.61 -0.75 4.49 4.47 1x67A1 SER 144 HB2 0.00 0.20 -0.24 -0.04 3.95 3.87 1x67A1 SER 144 HB3 0.00 -0.01 0.05 -0.04 3.93 3.93 1x67A1 SER 145 H 0.01 0.20 0.15 -0.55 8.46 8.26 1x67A1 SER 145 HA 0.00 -0.02 0.47 -0.75 4.49 4.20 1x67A1 SER 145 HB2 0.00 0.12 -0.38 -0.04 3.95 3.65 1x67A1 SER 145 HB3 0.00 -0.01 -0.01 -0.04 3.93 3.87 1x67A1 GLY 146 H 0.00 0.11 0.06 -0.55 8.43 8.05 1x67A1 GLY 146 HA2 0.00 0.06 0.22 -0.51 4.01 3.78 1x67A1 GLY 146 HA3 0.00 0.15 0.30 -0.51 4.01 3.95