============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. PHE 10 1.000 28.372 16.684 37.439 -99.200 -91.000 PHE 13 1.000 23.405 23.025 33.572 -99.200 -91.000 TRP 22 1.040 23.572 16.359 46.327 -99.200 -91.000 TRP6 22 1.020 25.459 15.357 47.371 -99.200 -91.000 PHE 47 1.000 32.557 22.217 30.238 -99.200 -91.000 TYR 48 0.840 37.592 25.022 32.036 -99.200 -91.000 HIS 61 0.900 35.613 11.260 51.470 -99.200 -91.000 TYR 113 0.840 42.841 8.534 30.105 -99.200 -91.000 TRP 114 1.040 39.433 1.332 26.290 -99.200 -91.000 TRP6 114 1.020 37.645 1.359 24.737 -99.200 -91.000 TYR 137 0.840 29.563 0.659 23.691 -99.200 -91.000 PHE 142 1.000 27.136 20.935 29.881 -99.200 -91.000 HIS 146 0.900 35.942 19.199 32.042 -99.200 -91.000 PHE 148 1.000 33.985 7.792 31.692 -99.200 -91.000 TYR 149 0.840 40.471 12.694 28.760 -99.200 -91.000 HIS 158 0.900 48.948 12.834 39.095 -99.200 -91.000 HIS 159 0.900 45.548 9.644 43.034 -99.200 -91.000 HIS 161 0.900 45.541 3.506 44.703 -99.200 -91.000 PHE 166 1.000 29.566 10.469 34.517 -99.200 -91.000 HIS 168 0.900 25.705 10.510 31.363 -99.200 -91.000 TYR 171 0.840 15.010 14.588 31.995 -99.200 -91.000 HIS 188 0.900 12.276 0.998 40.576 -99.200 -91.000 HIS 203 0.900 32.065 -9.869 41.240 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1augA1 MET 1 HA -0.01 -0.10 0.17 -0.75 4.52 3.82 1augA1 MET 1 HB2 -0.01 0.05 -0.03 -0.04 2.15 2.12 1augA1 MET 1 HB3 -0.01 -0.03 0.05 -0.04 2.03 2.00 1augA1 MET 1 HG2 -0.01 -0.01 0.02 -0.04 2.63 2.59 1augA1 MET 1 HG3 -0.01 -0.05 0.04 -0.04 2.56 2.51 1augA1 MET 1 HE3 -0.01 -0.02 0.02 -0.04 2.10 2.05 1augA1 GLU 2 H -0.01 -0.02 0.11 -0.55 8.60 8.13 1augA1 GLU 2 HA -0.01 0.33 0.57 -0.75 4.29 4.42 1augA1 GLU 2 HB2 -0.01 0.08 0.00 -0.04 2.09 2.13 1augA1 GLU 2 HB3 -0.01 -0.09 0.09 -0.04 1.99 1.94 1augA1 GLU 2 HG2 -0.00 -0.06 -0.01 -0.04 2.34 2.22 1augA1 GLU 2 HG3 -0.00 -0.04 0.04 -0.04 2.34 2.29 1augA1 LYS 3 H -0.01 0.67 0.40 -0.55 8.42 8.92 1augA1 LYS 3 HA 0.01 0.11 0.81 -0.75 4.32 4.49 1augA1 LYS 3 HB2 -0.01 -0.07 0.08 -0.04 1.87 1.83 1augA1 LYS 3 HB3 -0.00 -0.04 -0.05 -0.04 1.79 1.66 1augA1 LYS 3 HG2 -0.01 0.19 -0.02 -0.04 1.46 1.58 1augA1 LYS 3 HG3 -0.01 0.06 0.08 -0.04 1.46 1.55 1augA1 LYS 3 HD2 0.01 -0.03 0.01 -0.04 1.69 1.63 1augA1 LYS 3 HD3 0.01 -0.02 0.00 -0.04 1.68 1.63 1augA1 LYS 3 HE2 -0.01 0.14 -0.03 -0.04 2.99 3.05 1augA1 LYS 3 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 1augA1 LYS 4 H 0.01 0.16 0.21 -0.55 8.42 8.24 1augA1 LYS 4 HA -0.01 0.24 0.82 -0.75 4.32 4.61 1augA1 LYS 4 HB2 0.01 0.04 0.10 -0.04 1.87 1.98 1augA1 LYS 4 HB3 0.01 -0.09 0.25 -0.04 1.79 1.92 1augA1 LYS 4 HG2 -0.02 -0.12 -0.36 -0.04 1.46 0.92 1augA1 LYS 4 HG3 -0.02 0.08 0.01 -0.04 1.46 1.49 1augA1 LYS 4 HD2 0.05 0.31 -0.15 -0.04 1.69 1.87 1augA1 LYS 4 HD3 0.05 -0.12 -0.11 -0.04 1.68 1.46 1augA1 LYS 4 HE2 0.03 -0.07 -0.06 -0.04 2.99 2.85 1augA1 LYS 4 HE3 0.03 -0.04 -0.01 -0.04 2.99 2.92 1augA1 VAL 5 H -0.04 0.76 0.40 -0.55 8.24 8.81 1augA1 VAL 5 HA -0.04 0.16 0.83 -0.75 4.13 4.34 1augA1 VAL 5 HB -0.04 -0.03 0.04 -0.04 2.12 2.04 1augA1 VAL 5 HG13 -0.05 -0.03 -0.25 -0.04 0.97 0.60 1augA1 VAL 5 HG23 -0.03 0.03 -0.17 -0.04 0.95 0.75 1augA1 LEU 6 H -0.06 0.72 0.35 -0.55 8.37 8.83 1augA1 LEU 6 HA -0.12 0.22 0.94 -0.75 4.35 4.63 1augA1 LEU 6 HB2 -0.07 0.04 0.03 -0.04 1.64 1.60 1augA1 LEU 6 HB3 -0.06 -0.09 0.17 -0.04 1.64 1.63 1augA1 LEU 6 HG -0.05 0.05 -0.14 -0.04 1.64 1.47 1augA1 LEU 6 HD13 -0.03 -0.03 -0.19 -0.04 0.93 0.63 1augA1 LEU 6 HD23 -0.10 0.01 -0.21 -0.04 0.89 0.55 1augA1 LEU 7 H -0.08 0.60 0.40 -0.55 8.37 8.75 1augA1 LEU 7 HA -0.08 0.37 0.94 -0.75 4.35 4.83 1augA1 LEU 7 HB2 -0.06 0.08 0.12 -0.04 1.64 1.74 1augA1 LEU 7 HB3 -0.05 -0.07 -0.02 -0.04 1.64 1.45 1augA1 LEU 7 HG -0.08 -0.05 -0.06 -0.04 1.64 1.42 1augA1 LEU 7 HD13 -0.07 0.02 -0.23 -0.04 0.93 0.62 1augA1 LEU 7 HD23 -0.07 0.00 -0.13 -0.04 0.89 0.65 1augA1 THR 8 H -0.11 0.35 0.43 -0.55 8.28 8.40 1augA1 THR 8 HA 0.03 0.34 1.25 -0.75 4.39 5.25 1augA1 THR 8 HB -0.18 -0.01 0.06 -0.04 4.32 4.15 1augA1 THR 8 HG23 -0.08 0.00 -0.19 -0.04 1.22 0.91 1augA1 GLY 9 H 0.06 0.49 0.42 -0.55 8.43 8.85 1augA1 GLY 9 HA2 0.01 0.27 0.76 -0.51 4.01 4.54 1augA1 GLY 9 HA3 0.29 -0.01 -0.01 -0.51 4.01 3.77 1augA1 PHE 10 H 0.30 0.00 0.16 -0.55 8.34 8.25 1augA1 PHE 10 HA -0.07 0.39 0.93 -0.75 4.62 5.12 1augA1 PHE 10 HB2 0.05 -0.12 0.15 -0.04 3.15 3.19 1augA1 PHE 10 HB3 -0.01 0.05 0.12 -0.04 3.06 3.18 1augA1 PHE 10 HD2 -0.01 -0.01 -0.17 -0.04 7.28 7.05 1augA1 PHE 10 HE2 0.06 0.03 -0.12 -0.04 7.38 7.31 1augA1 PHE 10 HZ 0.02 0.04 -0.23 -0.04 7.32 7.11 1augA1 ASP 11 H 0.15 0.22 0.28 -0.55 8.40 8.50 1augA1 ASP 11 HA -0.07 0.15 0.58 -0.75 4.63 4.54 1augA1 ASP 11 HB2 -0.07 0.09 0.12 -0.04 2.71 2.81 1augA1 ASP 11 HB3 -0.11 0.03 -0.01 -0.04 2.70 2.57 1augA1 PRO 12 HA 0.15 -0.05 0.47 -0.51 4.44 4.49 1augA1 PRO 12 HB2 0.07 0.05 -0.05 -0.04 2.28 2.31 1augA1 PRO 12 HB3 0.08 0.06 -0.43 -0.04 2.02 1.69 1augA1 PRO 12 HG2 0.09 0.23 -0.13 -0.04 2.03 2.17 1augA1 PRO 12 HG3 0.13 -0.12 -0.35 -0.04 2.03 1.65 1augA1 PRO 12 HD2 0.04 0.13 0.16 -0.04 3.68 3.96 1augA1 PRO 12 HD3 0.03 0.11 0.15 -0.04 3.65 3.90 1augA1 PHE 13 H 0.20 0.20 0.17 -0.55 8.34 8.36 1augA1 PHE 13 HA 0.03 0.16 0.96 -0.75 4.62 5.02 1augA1 PHE 13 HB2 0.01 0.01 -0.09 -0.04 3.15 3.03 1augA1 PHE 13 HB3 0.03 -0.01 0.15 -0.04 3.06 3.19 1augA1 PHE 13 HD2 0.03 -0.01 0.04 -0.04 7.28 7.31 1augA1 PHE 13 HE2 0.03 0.02 0.01 -0.04 7.38 7.40 1augA1 PHE 13 HZ 0.07 0.12 -0.01 -0.04 7.32 7.46 1augA1 GLY 14 H -0.42 0.20 0.19 -0.55 8.43 7.85 1augA1 GLY 14 HA2 -0.52 0.09 0.31 -0.51 4.01 3.38 1augA1 GLY 14 HA3 -0.55 0.10 0.16 -0.51 4.01 3.21 1augA1 GLY 15 H -0.11 0.12 0.01 -0.55 8.43 7.91 1augA1 GLY 15 HA2 -0.05 0.02 0.33 -0.51 4.01 3.80 1augA1 GLY 15 HA3 -0.06 0.19 0.75 -0.51 4.01 4.38 1augA1 GLU 16 H -0.02 0.06 -0.42 -0.55 8.60 7.67 1augA1 GLU 16 HA 0.01 0.15 0.79 -0.75 4.29 4.49 1augA1 GLU 16 HB2 0.06 -0.01 0.05 -0.04 2.09 2.15 1augA1 GLU 16 HB3 0.06 0.03 0.19 -0.04 1.99 2.23 1augA1 GLU 16 HG2 0.00 0.04 -0.27 -0.04 2.34 2.07 1augA1 GLU 16 HG3 0.04 0.10 0.02 -0.04 2.34 2.46 1augA1 THR 17 H 0.04 0.14 0.15 -0.55 8.28 8.06 1augA1 THR 17 HA 0.05 0.18 0.73 -0.75 4.39 4.60 1augA1 THR 17 HB 0.04 0.01 0.06 -0.04 4.32 4.39 1augA1 THR 17 HG23 0.02 0.02 -0.09 -0.04 1.22 1.13 1augA1 VAL 18 H 0.07 0.16 0.16 -0.55 8.24 8.08 1augA1 VAL 18 HA 0.14 0.27 0.81 -0.75 4.13 4.59 1augA1 VAL 18 HB 0.10 -0.02 -0.04 -0.04 2.12 2.12 1augA1 VAL 18 HG13 0.07 0.02 -0.13 -0.04 0.97 0.89 1augA1 VAL 18 HG23 0.06 -0.02 -0.08 -0.04 0.95 0.87 1augA1 ASN 19 H 0.22 0.26 0.06 -0.55 8.53 8.52 1augA1 ASN 19 HD21 0.17 -0.11 0.05 -0.04 7.03 7.09 1augA1 ASN 19 HD22 0.19 0.34 -0.04 -0.04 7.74 8.18 1augA1 ASN 19 HA 0.16 0.24 0.86 -0.75 4.76 5.27 1augA1 ASN 19 HB2 0.19 0.04 -0.33 -0.04 2.88 2.74 1augA1 ASN 19 HB3 0.28 0.10 0.07 -0.04 2.79 3.20 1augA1 PRO 20 HA 0.08 0.06 0.40 -0.51 4.44 4.46 1augA1 PRO 20 HB2 0.11 0.11 -0.00 -0.04 2.28 2.45 1augA1 PRO 20 HB3 0.08 0.06 0.01 -0.04 2.02 2.13 1augA1 PRO 20 HG2 0.13 0.02 0.08 -0.04 2.03 2.22 1augA1 PRO 20 HG3 0.09 0.04 -0.00 -0.04 2.03 2.11 1augA1 PRO 20 HD2 0.16 0.13 0.21 -0.04 3.68 4.13 1augA1 PRO 20 HD3 0.13 0.27 0.08 -0.04 3.65 4.09 1augA1 SER 21 H 0.17 0.09 -0.26 -0.55 8.46 7.92 1augA1 SER 21 HA 0.07 0.15 0.33 -0.75 4.49 4.29 1augA1 SER 21 HB2 0.11 0.18 -0.21 -0.04 3.95 4.00 1augA1 SER 21 HB3 0.16 -0.03 -0.14 -0.04 3.93 3.87 1augA1 TRP 22 H 0.33 0.11 -0.18 -0.55 7.97 7.68 1augA1 TRP 22 HE1 0.02 0.03 -0.07 -0.04 10.20 10.13 1augA1 TRP 22 HA -0.01 0.08 0.42 -0.75 4.62 4.35 1augA1 TRP 22 HB2 0.04 0.19 -0.05 -0.04 3.23 3.37 1augA1 TRP 22 HB3 0.05 0.05 0.14 -0.04 3.23 3.43 1augA1 TRP 22 HD1 0.03 -0.06 -0.06 -0.04 7.22 7.09 1augA1 TRP 22 HE3 -0.04 -0.04 -0.11 -0.04 7.59 7.36 1augA1 TRP 22 HZ2 0.00 0.05 -0.06 -0.04 7.44 7.38 1augA1 TRP 22 HZ3 -0.05 0.03 -0.54 -0.04 7.13 6.53 1augA1 TRP 22 HH2 -0.01 0.11 -0.16 -0.04 7.19 7.08 1augA1 GLU 23 H 0.09 0.48 -0.01 -0.55 8.60 8.62 1augA1 GLU 23 HA -0.35 0.07 0.35 -0.75 4.29 3.61 1augA1 GLU 23 HB2 -0.01 -0.02 0.03 -0.04 2.09 2.06 1augA1 GLU 23 HB3 -0.06 0.02 -0.04 -0.04 1.99 1.86 1augA1 GLU 23 HG2 0.09 0.07 -0.07 -0.04 2.34 2.39 1augA1 GLU 23 HG3 0.04 -0.04 -0.12 -0.04 2.34 2.18 1augA1 ALA 24 H -0.05 0.51 -0.33 -0.55 8.40 7.98 1augA1 ALA 24 HA -0.10 0.07 0.53 -0.75 4.34 4.09 1augA1 ALA 24 HB3 -0.03 -0.00 -0.02 -0.04 1.41 1.32 1augA1 VAL 25 H -0.12 0.43 -0.14 -0.55 8.24 7.86 1augA1 VAL 25 HA -0.12 0.09 0.33 -0.75 4.13 3.69 1augA1 VAL 25 HB -0.05 0.00 -0.14 -0.04 2.12 1.90 1augA1 VAL 25 HG13 -0.04 0.08 -0.10 -0.04 0.97 0.87 1augA1 VAL 25 HG23 0.05 0.02 -0.19 -0.04 0.95 0.78 1augA1 LYS 26 H -0.66 0.56 -0.17 -0.55 8.42 7.59 1augA1 LYS 26 HA -0.61 0.01 0.35 -0.75 4.32 3.32 1augA1 LYS 26 HB2 -2.27 -0.04 0.04 -0.04 1.87 -0.43 1augA1 LYS 26 HB3 -0.82 0.10 0.09 -0.04 1.79 1.12 1augA1 LYS 26 HG2 -0.34 0.03 -0.16 -0.04 1.46 0.94 1augA1 LYS 26 HG3 -0.48 -0.03 -0.02 -0.04 1.46 0.89 1augA1 LYS 26 HD2 -0.86 -0.06 -0.11 -0.04 1.69 0.62 1augA1 LYS 26 HD3 -0.45 0.06 -0.03 -0.04 1.68 1.22 1augA1 LYS 26 HE2 -0.12 0.03 -0.06 -0.04 2.99 2.80 1augA1 LYS 26 HE3 -0.02 -0.01 -0.04 -0.04 2.99 2.87 1augA1 ARG 27 H -0.26 0.30 -0.47 -0.55 8.46 7.47 1augA1 ARG 27 HA -0.14 0.14 0.42 -0.75 4.34 4.00 1augA1 ARG 27 HB2 -0.10 -0.02 0.12 -0.04 1.90 1.86 1augA1 ARG 27 HB3 -0.13 -0.06 0.05 -0.04 1.80 1.61 1augA1 ARG 27 HG2 -0.13 0.22 0.10 -0.04 1.67 1.81 1augA1 ARG 27 HG3 -0.09 -0.02 -0.06 -0.04 1.67 1.45 1augA1 ARG 27 HD2 -0.07 -0.10 -0.03 -0.04 3.22 2.97 1augA1 ARG 27 HD3 -0.07 -0.04 -0.01 -0.04 3.22 3.05 1augA1 LEU 28 H -0.15 0.40 -0.62 -0.55 8.37 7.45 1augA1 LEU 28 HA -0.07 0.11 0.65 -0.75 4.35 4.28 1augA1 LEU 28 HB2 -0.10 0.10 0.05 -0.04 1.64 1.65 1augA1 LEU 28 HB3 -0.08 -0.04 -0.05 -0.04 1.64 1.43 1augA1 LEU 28 HG -0.06 -0.03 -0.06 -0.04 1.64 1.45 1augA1 LEU 28 HD13 -0.06 -0.00 -0.11 -0.04 0.93 0.72 1augA1 LEU 28 HD23 -0.07 0.03 -0.11 -0.04 0.89 0.70 1augA1 ASN 29 H -0.12 0.37 -0.29 -0.55 8.53 7.94 1augA1 ASN 29 HD21 0.03 -0.02 0.02 -0.04 7.03 7.01 1augA1 ASN 29 HD22 -0.00 -0.01 -0.01 -0.04 7.74 7.68 1augA1 ASN 29 HA -0.06 -0.04 0.30 -0.75 4.76 4.20 1augA1 ASN 29 HB2 -0.09 -0.04 0.16 -0.04 2.88 2.87 1augA1 ASN 29 HB3 -0.07 0.07 0.19 -0.04 2.79 2.94 1augA1 GLY 30 H -0.04 0.62 0.38 -0.55 8.43 8.83 1augA1 GLY 30 HA2 -0.02 0.00 0.41 -0.51 4.01 3.89 1augA1 GLY 30 HA3 -0.02 0.02 0.60 -0.51 4.01 4.10 1augA1 ALA 31 H -0.04 0.47 -0.19 -0.55 8.40 8.09 1augA1 ALA 31 HA -0.03 0.02 0.40 -0.75 4.34 3.97 1augA1 ALA 31 HB3 -0.04 -0.01 0.02 -0.04 1.41 1.34 1augA1 ALA 32 H -0.02 0.21 0.22 -0.55 8.40 8.26 1augA1 ALA 32 HA -0.02 0.34 0.95 -0.75 4.34 4.86 1augA1 ALA 32 HB3 -0.02 -0.01 0.07 -0.04 1.41 1.42 1augA1 GLU 33 H -0.02 0.78 0.10 -0.55 8.60 8.91 1augA1 GLU 33 HA -0.02 0.03 0.73 -0.75 4.29 4.28 1augA1 GLU 33 HB2 -0.02 -0.01 -0.14 -0.04 2.09 1.87 1augA1 GLU 33 HB3 -0.02 -0.02 -0.05 -0.04 1.99 1.86 1augA1 GLU 33 HG2 -0.02 0.18 -0.04 -0.04 2.34 2.41 1augA1 GLU 33 HG3 -0.02 -0.04 -0.10 -0.04 2.34 2.13 1augA1 GLY 34 H -0.02 0.09 0.08 -0.55 8.43 8.03 1augA1 GLY 34 HA2 -0.02 -0.00 0.33 -0.51 4.01 3.81 1augA1 GLY 34 HA3 -0.02 0.09 0.47 -0.51 4.01 4.04 1augA1 PRO 35 HA -0.02 0.04 0.43 -0.51 4.44 4.38 1augA1 PRO 35 HB2 -0.03 0.05 -0.03 -0.04 2.28 2.23 1augA1 PRO 35 HB3 -0.02 0.29 0.04 -0.04 2.02 2.28 1augA1 PRO 35 HG2 -0.05 0.08 -0.02 -0.04 2.03 2.00 1augA1 PRO 35 HG3 -0.04 -0.03 0.03 -0.04 2.03 1.96 1augA1 PRO 35 HD2 -0.03 0.15 0.18 -0.04 3.68 3.94 1augA1 PRO 35 HD3 -0.03 -0.03 0.23 -0.04 3.65 3.78 1augA1 ALA 36 H -0.02 0.51 -0.26 -0.55 8.40 8.08 1augA1 ALA 36 HA -0.02 0.27 0.78 -0.75 4.34 4.62 1augA1 ALA 36 HB3 -0.02 -0.01 -0.04 -0.04 1.41 1.30 1augA1 SER 37 H -0.02 0.60 0.41 -0.55 8.46 8.90 1augA1 SER 37 HA -0.02 0.18 0.85 -0.75 4.49 4.75 1augA1 SER 37 HB2 -0.01 0.01 -0.07 -0.04 3.95 3.84 1augA1 SER 37 HB3 -0.01 0.03 0.15 -0.04 3.93 4.06 1augA1 ILE 38 H -0.03 0.71 0.22 -0.55 8.25 8.60 1augA1 ILE 38 HA -0.06 0.29 0.91 -0.75 4.18 4.57 1augA1 ILE 38 HB -0.05 0.08 0.16 -0.04 1.89 2.04 1augA1 ILE 38 HG12 -0.04 -0.00 -0.17 -0.04 1.49 1.23 1augA1 ILE 38 HG13 -0.04 -0.06 -0.38 -0.04 1.21 0.69 1augA1 ILE 38 HG23 -0.06 -0.04 -0.18 -0.04 0.93 0.60 1augA1 ILE 38 HD13 -0.04 -0.02 -0.13 -0.04 0.88 0.64 1augA1 VAL 39 H -0.10 0.63 0.47 -0.55 8.24 8.69 1augA1 VAL 39 HA -0.09 0.05 0.89 -0.75 4.13 4.24 1augA1 VAL 39 HB -0.45 -0.02 0.02 -0.04 2.12 1.62 1augA1 VAL 39 HG13 -0.05 0.01 -0.07 -0.04 0.97 0.82 1augA1 VAL 39 HG23 -0.34 0.00 -0.05 -0.04 0.95 0.52 1augA1 SER 40 H -0.05 0.31 0.23 -0.55 8.46 8.40 1augA1 SER 40 HA -0.00 0.30 1.01 -0.75 4.49 5.04 1augA1 SER 40 HB2 0.01 -0.04 -0.04 -0.04 3.95 3.84 1augA1 SER 40 HB3 0.05 -0.08 -0.25 -0.04 3.93 3.61 1augA1 GLU 41 H 0.12 0.56 0.39 -0.55 8.60 9.12 1augA1 GLU 41 HA 0.14 0.15 0.78 -0.75 4.29 4.61 1augA1 GLU 41 HB2 0.01 -0.01 0.01 -0.04 2.09 2.06 1augA1 GLU 41 HB3 -0.01 0.03 0.00 -0.04 1.99 1.97 1augA1 GLU 41 HG2 0.07 0.01 -0.34 -0.04 2.34 2.04 1augA1 GLU 41 HG3 0.14 -0.00 -0.05 -0.04 2.34 2.39 1augA1 GLN 42 H -0.27 0.19 0.15 -0.55 8.47 8.00 1augA1 GLN 42 HE21 -0.32 0.01 -0.05 -0.04 6.97 6.57 1augA1 GLN 42 HE22 -0.37 0.00 -0.14 -0.04 7.69 7.14 1augA1 GLN 42 HA -0.48 0.20 1.04 -0.75 4.36 4.36 1augA1 GLN 42 HB2 -2.11 0.00 0.01 -0.04 2.15 0.01 1augA1 GLN 42 HB3 -0.66 -0.01 0.03 -0.04 2.02 1.34 1augA1 GLN 42 HG2 -0.49 0.00 -0.29 -0.04 2.40 1.58 1augA1 GLN 42 HG3 -1.04 0.05 -0.24 -0.04 2.39 1.13 1augA1 VAL 43 H -0.32 0.65 0.36 -0.55 8.24 8.38 1augA1 VAL 43 HA -0.15 0.17 0.74 -0.75 4.13 4.14 1augA1 VAL 43 HB -0.55 -0.01 0.01 -0.04 2.12 1.54 1augA1 VAL 43 HG13 -0.19 0.01 -0.04 -0.04 0.97 0.71 1augA1 VAL 43 HG23 -0.17 0.01 -0.24 -0.04 0.95 0.51 1augA1 PRO 44 HA 0.04 0.03 0.71 -0.51 4.44 4.71 1augA1 PRO 44 HB2 0.01 -0.03 -0.09 -0.04 2.28 2.12 1augA1 PRO 44 HB3 -0.01 0.11 0.06 -0.04 2.02 2.14 1augA1 PRO 44 HG2 0.01 -0.10 -0.06 -0.04 2.03 1.83 1augA1 PRO 44 HG3 -0.01 0.12 -0.02 -0.04 2.03 2.07 1augA1 PRO 44 HD2 -0.05 0.12 0.25 -0.04 3.68 3.96 1augA1 PRO 44 HD3 -0.07 0.25 0.09 -0.04 3.65 3.89 1augA1 THR 45 H 0.06 0.23 0.06 -0.55 8.28 8.08 1augA1 THR 45 HA -0.25 0.12 0.56 -0.75 4.39 4.06 1augA1 THR 45 HB -0.12 -0.01 0.25 -0.04 4.32 4.40 1augA1 THR 45 HG23 -0.93 -0.01 0.08 -0.04 1.22 0.31 1augA1 VAL 46 H -0.12 0.67 -0.17 -0.55 8.24 8.07 1augA1 VAL 46 HA -0.20 0.01 0.77 -0.75 4.13 3.95 1augA1 VAL 46 HB -0.03 -0.05 -0.03 -0.04 2.12 1.98 1augA1 VAL 46 HG13 0.00 0.09 -0.00 -0.04 0.97 1.02 1augA1 VAL 46 HG23 0.00 -0.03 -0.26 -0.04 0.95 0.62 1augA1 PHE 47 H -0.54 0.12 0.10 -0.55 8.34 7.46 1augA1 PHE 47 HA -0.68 0.04 0.56 -0.75 4.62 3.78 1augA1 PHE 47 HB2 -0.95 -0.00 0.09 -0.04 3.15 2.25 1augA1 PHE 47 HB3 -1.73 0.12 -0.01 -0.04 3.06 1.39 1augA1 PHE 47 HD2 -1.01 0.02 0.03 -0.04 7.28 6.27 1augA1 PHE 47 HE2 -0.28 0.13 -0.08 -0.04 7.38 7.11 1augA1 PHE 47 HZ -0.25 -0.00 -0.01 -0.04 7.32 7.01 1augA1 TYR 48 H 0.32 0.15 0.09 -0.55 8.29 8.30 1augA1 TYR 48 HA 0.29 0.09 0.33 -0.75 4.56 4.52 1augA1 TYR 48 HB2 0.09 0.07 0.15 -0.04 3.06 3.33 1augA1 TYR 48 HB3 0.10 0.07 0.02 -0.04 2.98 3.13 1augA1 TYR 48 HD2 0.14 0.05 -0.06 -0.04 7.15 7.24 1augA1 TYR 48 HE2 -0.01 0.04 -0.05 -0.04 6.85 6.79 1augA1 LYS 49 H 0.14 0.62 0.07 -0.55 8.42 8.69 1augA1 LYS 49 HA 0.09 0.08 0.45 -0.75 4.32 4.18 1augA1 LYS 49 HB2 0.09 0.07 0.11 -0.04 1.87 2.10 1augA1 LYS 49 HB3 0.04 -0.04 0.02 -0.04 1.79 1.76 1augA1 LYS 49 HG2 0.02 -0.01 -0.08 -0.04 1.46 1.35 1augA1 LYS 49 HG3 0.04 0.00 0.05 -0.04 1.46 1.51 1augA1 LYS 49 HD2 0.06 0.03 0.01 -0.04 1.69 1.75 1augA1 LYS 49 HD3 0.04 -0.03 -0.00 -0.04 1.68 1.65 1augA1 LYS 49 HE2 0.02 0.02 -0.01 -0.04 2.99 2.99 1augA1 LYS 49 HE3 0.03 0.04 -0.01 -0.04 2.99 3.01 1augA1 SER 50 H 0.04 0.46 -0.14 -0.55 8.46 8.28 1augA1 SER 50 HA 0.01 0.05 0.45 -0.75 4.49 4.25 1augA1 SER 50 HB2 0.07 -0.00 -0.09 -0.04 3.95 3.89 1augA1 SER 50 HB3 0.11 0.23 0.16 -0.04 3.93 4.38 1augA1 LEU 51 H 0.11 0.10 -0.52 -0.55 8.37 7.51 1augA1 LEU 51 HA 0.02 0.08 0.41 -0.75 4.35 4.11 1augA1 LEU 51 HB2 0.11 0.01 0.10 -0.04 1.64 1.82 1augA1 LEU 51 HB3 0.07 0.09 -0.09 -0.04 1.64 1.66 1augA1 LEU 51 HG -0.00 0.07 -0.02 -0.04 1.64 1.65 1augA1 LEU 51 HD13 -0.08 -0.01 -0.08 -0.04 0.93 0.71 1augA1 LEU 51 HD23 -0.04 -0.01 -0.01 -0.04 0.89 0.79 1augA1 ALA 52 H 0.07 0.33 -0.07 -0.55 8.40 8.18 1augA1 ALA 52 HA 0.04 0.07 0.48 -0.75 4.34 4.18 1augA1 ALA 52 HB3 0.05 0.03 0.13 -0.04 1.41 1.58 1augA1 VAL 53 H 0.02 0.52 -0.08 -0.55 8.24 8.14 1augA1 VAL 53 HA -0.01 0.04 0.38 -0.75 4.13 3.78 1augA1 VAL 53 HB -0.03 0.06 0.17 -0.04 2.12 2.28 1augA1 VAL 53 HG13 -0.06 0.01 -0.01 -0.04 0.97 0.86 1augA1 VAL 53 HG23 -0.01 0.01 0.05 -0.04 0.95 0.96 1augA1 LEU 54 H -0.01 0.43 -0.26 -0.55 8.37 7.98 1augA1 LEU 54 HA -0.03 0.02 0.36 -0.75 4.35 3.95 1augA1 LEU 54 HB2 -0.03 -0.01 0.07 -0.04 1.64 1.62 1augA1 LEU 54 HB3 -0.00 0.11 0.12 -0.04 1.64 1.82 1augA1 LEU 54 HG -0.01 0.02 -0.30 -0.04 1.64 1.31 1augA1 LEU 54 HD13 -0.03 -0.01 -0.08 -0.04 0.93 0.76 1augA1 LEU 54 HD23 0.00 -0.00 -0.11 -0.04 0.89 0.74 1augA1 ARG 55 H 0.01 0.49 -0.18 -0.55 8.46 8.24 1augA1 ARG 55 HA 0.02 0.04 0.38 -0.75 4.34 4.02 1augA1 ARG 55 HB2 0.03 0.10 0.20 -0.04 1.90 2.18 1augA1 ARG 55 HB3 0.03 -0.02 0.02 -0.04 1.80 1.80 1augA1 ARG 55 HG2 0.07 -0.00 0.03 -0.04 1.67 1.72 1augA1 ARG 55 HG3 0.04 0.14 0.08 -0.04 1.67 1.89 1augA1 ARG 55 HD2 0.04 -0.04 -0.01 -0.04 3.22 3.18 1augA1 ARG 55 HD3 0.05 0.01 -0.01 -0.04 3.22 3.22 1augA1 GLU 56 H 0.00 0.50 -0.17 -0.55 8.60 8.38 1augA1 GLU 56 HA -0.01 0.02 0.43 -0.75 4.29 3.98 1augA1 GLU 56 HB2 -0.01 0.12 0.16 -0.04 2.09 2.33 1augA1 GLU 56 HB3 -0.02 -0.02 -0.04 -0.04 1.99 1.87 1augA1 GLU 56 HG2 0.00 0.06 0.03 -0.04 2.34 2.40 1augA1 GLU 56 HG3 -0.01 -0.04 0.00 -0.04 2.34 2.25 1augA1 ALA 57 H -0.00 0.50 -0.15 -0.55 8.40 8.20 1augA1 ALA 57 HA 0.04 -0.00 0.44 -0.75 4.34 4.06 1augA1 ALA 57 HB3 0.05 0.02 0.05 -0.04 1.41 1.49 1augA1 ILE 58 H -0.01 0.56 -0.22 -0.55 8.25 8.03 1augA1 ILE 58 HA -0.04 0.02 0.38 -0.75 4.18 3.79 1augA1 ILE 58 HB -0.08 0.13 0.17 -0.04 1.89 2.06 1augA1 ILE 58 HG12 -0.10 -0.02 -0.05 -0.04 1.49 1.29 1augA1 ILE 58 HG13 -0.05 0.16 -0.01 -0.04 1.21 1.28 1augA1 ILE 58 HG23 -0.43 0.00 -0.10 -0.04 0.93 0.36 1augA1 ILE 58 HD13 -0.08 -0.03 -0.10 -0.04 0.88 0.63 1augA1 LYS 59 H -0.03 0.48 -0.11 -0.55 8.42 8.21 1augA1 LYS 59 HA -0.02 0.05 0.35 -0.75 4.32 3.94 1augA1 LYS 59 HB2 -0.02 0.06 0.20 -0.04 1.87 2.08 1augA1 LYS 59 HB3 -0.02 -0.03 -0.02 -0.04 1.79 1.69 1augA1 LYS 59 HG2 0.00 -0.07 0.00 -0.04 1.46 1.35 1augA1 LYS 59 HG3 0.02 -0.00 0.03 -0.04 1.46 1.46 1augA1 LYS 59 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 1augA1 LYS 59 HD3 0.02 -0.04 -0.05 -0.04 1.68 1.57 1augA1 LYS 59 HE2 0.16 -0.02 -0.03 -0.04 2.99 3.06 1augA1 LYS 59 HE3 0.04 -0.05 -0.02 -0.04 2.99 2.91 1augA1 LYS 60 H -0.06 0.48 -0.10 -0.55 8.42 8.19 1augA1 LYS 60 HA -0.10 0.01 0.39 -0.75 4.32 3.87 1augA1 LYS 60 HB2 -0.12 -0.06 0.10 -0.04 1.87 1.75 1augA1 LYS 60 HB3 -0.21 0.07 0.16 -0.04 1.79 1.78 1augA1 LYS 60 HG2 -0.62 0.05 -0.24 -0.04 1.46 0.60 1augA1 LYS 60 HG3 -0.20 -0.05 0.00 -0.04 1.46 1.17 1augA1 LYS 60 HD2 -0.12 -0.05 -0.02 -0.04 1.69 1.46 1augA1 LYS 60 HD3 -0.23 0.01 -0.02 -0.04 1.68 1.39 1augA1 LYS 60 HE2 -0.25 0.03 -0.04 -0.04 2.99 2.69 1augA1 LYS 60 HE3 -0.10 -0.02 -0.02 -0.04 2.99 2.80 1augA1 HIS 61 H -0.04 0.49 -0.16 -0.55 8.41 8.16 1augA1 HIS 61 HA -0.01 0.13 0.71 -0.75 4.63 4.71 1augA1 HIS 61 HB2 -0.02 0.10 -0.00 -0.04 3.26 3.29 1augA1 HIS 61 HB3 -0.01 -0.05 -0.06 -0.04 3.20 3.03 1augA1 HIS 61 HD2 -0.01 0.04 -0.01 -0.04 6.97 6.94 1augA1 HIS 61 HE1 0.01 -0.03 -0.03 -0.04 7.75 7.65 1augA1 GLN 62 H 0.01 0.42 -0.17 -0.55 8.47 8.19 1augA1 GLN 62 HE21 0.02 -0.15 0.05 -0.04 6.97 6.84 1augA1 GLN 62 HE22 -0.00 0.27 0.12 -0.04 7.69 8.04 1augA1 GLN 62 HA 0.01 0.07 0.32 -0.75 4.36 4.01 1augA1 GLN 62 HB2 0.03 0.07 -0.09 -0.04 2.15 2.12 1augA1 GLN 62 HB3 0.04 -0.07 0.15 -0.04 2.02 2.10 1augA1 GLN 62 HG2 0.00 0.13 -0.18 -0.04 2.40 2.31 1augA1 GLN 62 HG3 0.01 -0.11 -0.04 -0.04 2.39 2.22 1augA1 PRO 63 HA 0.02 0.08 0.51 -0.51 4.44 4.54 1augA1 PRO 63 HB2 -0.03 0.09 -0.03 -0.04 2.28 2.27 1augA1 PRO 63 HB3 -0.01 -0.03 -0.09 -0.04 2.02 1.85 1augA1 PRO 63 HG2 -0.06 0.01 -0.10 -0.04 2.03 1.84 1augA1 PRO 63 HG3 -0.03 -0.06 -0.08 -0.04 2.03 1.83 1augA1 PRO 63 HD2 -0.03 0.12 0.14 -0.04 3.68 3.87 1augA1 PRO 63 HD3 0.05 0.04 -0.13 -0.04 3.65 3.57 1augA1 ASP 64 H 0.01 0.46 0.39 -0.55 8.40 8.71 1augA1 ASP 64 HA 0.05 0.15 0.79 -0.75 4.63 4.86 1augA1 ASP 64 HB2 0.01 0.01 0.18 -0.04 2.71 2.87 1augA1 ASP 64 HB3 0.03 0.03 0.14 -0.04 2.70 2.86 1augA1 ILE 65 H -0.02 0.31 0.21 -0.55 8.25 8.20 1augA1 ILE 65 HA -0.03 0.38 0.91 -0.75 4.18 4.68 1augA1 ILE 65 HB -0.02 -0.07 0.03 -0.04 1.89 1.78 1augA1 ILE 65 HG12 -0.01 0.06 -0.06 -0.04 1.49 1.44 1augA1 ILE 65 HG13 -0.01 -0.07 -0.66 -0.04 1.21 0.43 1augA1 ILE 65 HG23 -0.02 -0.01 -0.18 -0.04 0.93 0.67 1augA1 ILE 65 HD13 -0.01 -0.00 -0.31 -0.04 0.88 0.51 1augA1 ILE 66 H -0.04 0.67 0.35 -0.55 8.25 8.68 1augA1 ILE 66 HA -0.05 0.27 0.89 -0.75 4.18 4.54 1augA1 ILE 66 HB -0.04 -0.08 0.08 -0.04 1.89 1.81 1augA1 ILE 66 HG12 -0.05 0.05 -0.12 -0.04 1.49 1.33 1augA1 ILE 66 HG13 -0.06 0.03 -0.42 -0.04 1.21 0.72 1augA1 ILE 66 HG23 -0.05 -0.02 -0.16 -0.04 0.93 0.66 1augA1 ILE 66 HD13 -0.07 -0.00 -0.12 -0.04 0.88 0.64 1augA1 ILE 67 H -0.07 0.81 0.24 -0.55 8.25 8.68 1augA1 ILE 67 HA -0.10 0.12 0.72 -0.75 4.18 4.16 1augA1 ILE 67 HB -0.09 0.00 0.06 -0.04 1.89 1.82 1augA1 ILE 67 HG12 -0.06 -0.00 -0.18 -0.04 1.49 1.21 1augA1 ILE 67 HG13 -0.05 -0.01 -0.53 -0.04 1.21 0.57 1augA1 ILE 67 HG23 -0.14 -0.02 -0.22 -0.04 0.93 0.51 1augA1 ILE 67 HD13 -0.05 0.01 -0.25 -0.04 0.88 0.54 1augA1 CYS 68 H -0.19 0.52 0.24 -0.55 8.50 8.53 1augA1 CYS 68 HA -0.22 0.02 0.83 -0.75 4.58 4.46 1augA1 CYS 68 HB2 -0.04 0.00 0.13 -0.04 2.97 3.02 1augA1 CYS 68 HB3 -0.14 -0.04 -0.01 -0.04 2.97 2.74 1augA1 VAL 69 H -0.31 0.48 0.26 -0.55 8.24 8.12 1augA1 VAL 69 HA -0.61 0.33 1.08 -0.75 4.13 4.18 1augA1 VAL 69 HB -0.10 0.09 0.17 -0.04 2.12 2.24 1augA1 VAL 69 HG13 -0.06 -0.02 -0.06 -0.04 0.97 0.78 1augA1 VAL 69 HG23 -0.17 0.01 -0.22 -0.04 0.95 0.52 1augA1 GLY 70 H -0.19 0.62 0.39 -0.55 8.43 8.71 1augA1 GLY 70 HA2 0.35 0.00 0.68 -0.51 4.01 4.53 1augA1 GLY 70 HA3 0.46 0.02 0.33 -0.51 4.01 4.31 1augA1 GLN 71 H 0.22 0.08 0.20 -0.55 8.47 8.42 1augA1 GLN 71 HE21 0.21 -0.14 0.09 -0.04 6.97 7.09 1augA1 GLN 71 HE22 0.12 0.52 -0.05 -0.04 7.69 8.23 1augA1 GLN 71 HA 0.13 0.32 0.89 -0.75 4.36 4.95 1augA1 GLN 71 HB2 0.14 -0.12 0.04 -0.04 2.15 2.17 1augA1 GLN 71 HB3 0.12 -0.04 0.20 -0.04 2.02 2.25 1augA1 GLN 71 HG2 -0.03 -0.08 -0.24 -0.04 2.40 2.00 1augA1 GLN 71 HG3 0.01 0.26 -0.22 -0.04 2.39 2.40 1augA1 ALA 72 H -0.03 0.94 0.19 -0.55 8.40 8.96 1augA1 ALA 72 HA -0.22 0.11 0.86 -0.75 4.34 4.34 1augA1 ALA 72 HB3 -0.45 0.01 0.02 -0.04 1.41 0.95 1augA1 GLY 73 H -0.28 0.15 -0.05 -0.55 8.43 7.71 1augA1 GLY 73 HA2 -1.27 -0.02 0.50 -0.51 4.01 2.71 1augA1 GLY 73 HA3 -1.13 0.06 0.35 -0.51 4.01 2.78 1augA1 GLY 74 H -0.35 0.17 0.23 -0.55 8.43 7.93 1augA1 GLY 74 HA2 0.02 0.02 0.39 -0.51 4.01 3.94 1augA1 GLY 74 HA3 -0.06 0.16 0.82 -0.51 4.01 4.42 1augA1 ARG 75 H -0.14 0.37 -0.09 -0.55 8.46 8.04 1augA1 ARG 75 HA -0.03 0.12 0.55 -0.75 4.34 4.23 1augA1 ARG 75 HB2 -0.04 0.07 -0.05 -0.04 1.90 1.84 1augA1 ARG 75 HB3 -0.02 -0.06 0.07 -0.04 1.80 1.75 1augA1 ARG 75 HG2 -0.10 -0.05 -0.16 -0.04 1.67 1.32 1augA1 ARG 75 HG3 -0.12 0.04 -0.04 -0.04 1.67 1.52 1augA1 ARG 75 HD2 -0.04 0.00 -0.07 -0.04 3.22 3.08 1augA1 ARG 75 HD3 -0.10 -0.02 -0.09 -0.04 3.22 2.96 1augA1 MET 76 H -0.00 0.10 0.12 -0.55 8.47 8.13 1augA1 MET 76 HA 0.01 0.15 0.65 -0.75 4.52 4.58 1augA1 MET 76 HB2 0.00 -0.02 -0.02 -0.04 2.15 2.08 1augA1 MET 76 HB3 0.00 0.02 0.07 -0.04 2.03 2.08 1augA1 MET 76 HG2 0.01 -0.01 -0.01 -0.04 2.63 2.58 1augA1 MET 76 HG3 0.01 0.07 -0.14 -0.04 2.56 2.46 1augA1 MET 76 HE3 0.01 0.01 -0.00 -0.04 2.10 2.08 1augA1 GLN 77 H -0.00 0.10 -0.05 -0.55 8.47 7.97 1augA1 GLN 77 HE21 0.02 -0.02 -0.12 -0.04 6.97 6.81 1augA1 GLN 77 HE22 0.01 0.03 -0.15 -0.04 7.69 7.54 1augA1 GLN 77 HA -0.00 0.27 0.69 -0.75 4.36 4.56 1augA1 GLN 77 HB2 0.01 -0.07 -0.23 -0.04 2.15 1.82 1augA1 GLN 77 HB3 0.01 0.06 -0.32 -0.04 2.02 1.72 1augA1 GLN 77 HG2 0.00 -0.01 -0.27 -0.04 2.40 2.09 1augA1 GLN 77 HG3 0.00 -0.02 -0.78 -0.04 2.39 1.56 1augA1 ILE 78 H 0.00 0.76 0.30 -0.55 8.25 8.77 1augA1 ILE 78 HA 0.02 0.07 0.68 -0.75 4.18 4.20 1augA1 ILE 78 HB 0.00 0.03 0.17 -0.04 1.89 2.06 1augA1 ILE 78 HG12 0.01 0.04 0.01 -0.04 1.49 1.51 1augA1 ILE 78 HG13 0.01 0.02 -0.04 -0.04 1.21 1.16 1augA1 ILE 78 HG23 -0.00 -0.01 -0.15 -0.04 0.93 0.73 1augA1 ILE 78 HD13 0.02 -0.03 -0.03 -0.04 0.88 0.80 1augA1 THR 79 H 0.05 0.61 0.16 -0.55 8.28 8.54 1augA1 THR 79 HA 0.01 0.45 1.08 -0.75 4.39 5.17 1augA1 THR 79 HB 0.04 -0.05 -0.01 -0.04 4.32 4.26 1augA1 THR 79 HG23 0.02 0.02 -0.36 -0.04 1.22 0.86 1augA1 PRO 80 HA -0.03 0.12 0.89 -0.51 4.44 4.91 1augA1 PRO 80 HB2 -0.03 -0.03 0.03 -0.04 2.28 2.21 1augA1 PRO 80 HB3 -0.03 0.06 0.09 -0.04 2.02 2.09 1augA1 PRO 80 HG2 -0.02 0.06 -0.02 -0.04 2.03 2.01 1augA1 PRO 80 HG3 -0.02 0.05 -0.05 -0.04 2.03 1.96 1augA1 PRO 80 HD2 -0.01 0.17 0.11 -0.04 3.68 3.91 1augA1 PRO 80 HD3 -0.00 0.22 -0.09 -0.04 3.65 3.74 1augA1 GLU 81 H -0.05 0.51 0.27 -0.55 8.60 8.78 1augA1 GLU 81 HA 0.03 0.14 0.71 -0.75 4.29 4.42 1augA1 GLU 81 HB2 -0.35 0.01 0.08 -0.04 2.09 1.80 1augA1 GLU 81 HB3 0.21 -0.01 -0.10 -0.04 1.99 2.05 1augA1 GLU 81 HG2 0.11 0.04 -0.11 -0.04 2.34 2.34 1augA1 GLU 81 HG3 -0.05 -0.05 -0.14 -0.04 2.34 2.07 1augA1 ARG 82 H -0.00 0.62 0.34 -0.55 8.46 8.87 1augA1 ARG 82 HA 0.18 0.12 0.81 -0.75 4.34 4.69 1augA1 ARG 82 HB2 -0.24 0.02 0.13 -0.04 1.90 1.76 1augA1 ARG 82 HB3 0.15 -0.01 0.15 -0.04 1.80 2.06 1augA1 ARG 82 HG2 0.31 -0.00 0.02 -0.04 1.67 1.96 1augA1 ARG 82 HG3 0.35 -0.03 0.14 -0.04 1.67 2.09 1augA1 ARG 82 HD2 0.02 0.01 0.10 -0.04 3.22 3.30 1augA1 ARG 82 HD3 -0.07 -0.02 0.02 -0.04 3.22 3.12 1augA1 VAL 83 H 0.33 0.08 -0.04 -0.55 8.24 8.06 1augA1 VAL 83 HA 0.18 0.36 1.15 -0.75 4.13 5.06 1augA1 VAL 83 HB 0.08 -0.05 -0.22 -0.04 2.12 1.89 1augA1 VAL 83 HG13 -0.30 0.03 -0.11 -0.04 0.97 0.54 1augA1 VAL 83 HG23 0.35 -0.01 -0.09 -0.04 0.95 1.17 1augA1 ALA 84 H -0.26 0.74 0.30 -0.55 8.40 8.63 1augA1 ALA 84 HA -0.17 0.07 0.80 -0.75 4.34 4.28 1augA1 ALA 84 HB3 -0.83 0.01 -0.10 -0.04 1.41 0.44 1augA1 ILE 85 H 0.00 0.16 0.20 -0.55 8.25 8.06 1augA1 ILE 85 HA -0.07 0.30 0.77 -0.75 4.18 4.43 1augA1 ILE 85 HB -0.01 -0.07 0.05 -0.04 1.89 1.82 1augA1 ILE 85 HG12 -0.04 -0.02 -0.06 -0.04 1.49 1.33 1augA1 ILE 85 HG13 -0.08 0.18 0.02 -0.04 1.21 1.29 1augA1 ILE 85 HG23 -0.03 0.00 -0.08 -0.04 0.93 0.78 1augA1 ILE 85 HD13 -0.04 -0.01 -0.28 -0.04 0.88 0.52 1augA1 ASN 86 H -0.21 0.68 0.26 -0.55 8.53 8.71 1augA1 ASN 86 HD21 -0.06 0.34 0.12 -0.04 7.03 7.39 1augA1 ASN 86 HD22 -0.09 0.17 -0.12 -0.04 7.74 7.65 1augA1 ASN 86 HA -1.06 0.00 0.42 -0.75 4.76 3.37 1augA1 ASN 86 HB2 -0.45 0.25 0.05 -0.04 2.88 2.69 1augA1 ASN 86 HB3 -0.24 -0.01 0.26 -0.04 2.79 2.76 1augA1 LEU 87 H -0.18 0.49 0.09 -0.55 8.37 8.22 1augA1 LEU 87 HA -0.08 0.30 0.76 -0.75 4.35 4.57 1augA1 LEU 87 HB2 -0.08 -0.04 -0.53 -0.04 1.64 0.94 1augA1 LEU 87 HB3 -0.04 -0.05 -0.14 -0.04 1.64 1.37 1augA1 LEU 87 HG -0.05 0.05 -0.16 -0.04 1.64 1.43 1augA1 LEU 87 HD13 -0.02 -0.02 -0.15 -0.04 0.93 0.70 1augA1 LEU 87 HD23 -0.04 0.03 -0.24 -0.04 0.89 0.60 1augA1 ASN 88 H -0.05 0.71 0.14 -0.55 8.53 8.79 1augA1 ASN 88 HD21 0.27 0.02 -0.11 -0.04 7.03 7.16 1augA1 ASN 88 HD22 -0.02 -0.01 -0.12 -0.04 7.74 7.55 1augA1 ASN 88 HA 0.04 0.19 0.80 -0.75 4.76 5.04 1augA1 ASN 88 HB2 -0.19 -0.03 0.07 -0.04 2.88 2.69 1augA1 ASN 88 HB3 -0.62 -0.04 -0.04 -0.04 2.79 2.05 1augA1 GLU 89 H 0.06 0.75 0.09 -0.55 8.60 8.96 1augA1 GLU 89 HA -0.02 0.04 0.80 -0.75 4.29 4.36 1augA1 GLU 89 HB2 -0.00 -0.02 -0.20 -0.04 2.09 1.82 1augA1 GLU 89 HB3 0.04 -0.02 0.11 -0.04 1.99 2.07 1augA1 GLU 89 HG2 0.01 -0.00 -0.02 -0.04 2.34 2.29 1augA1 GLU 89 HG3 0.02 0.04 -0.13 -0.04 2.34 2.23 1augA1 ALA 90 H -0.00 0.88 0.18 -0.55 8.40 8.90 1augA1 ALA 90 HA 0.32 -0.03 0.78 -0.75 4.34 4.65 1augA1 ALA 90 HB3 0.24 0.07 0.10 -0.04 1.41 1.77 1augA1 ARG 91 H 0.05 0.13 0.22 -0.55 8.46 8.31 1augA1 ARG 91 HA 0.01 0.12 0.50 -0.75 4.34 4.22 1augA1 ARG 91 HB2 -0.05 0.04 -0.03 -0.04 1.90 1.82 1augA1 ARG 91 HB3 -0.02 0.02 0.10 -0.04 1.80 1.87 1augA1 ARG 91 HG2 -0.05 0.02 0.05 -0.04 1.67 1.66 1augA1 ARG 91 HG3 -0.02 0.01 0.14 -0.04 1.67 1.76 1augA1 ARG 91 HD2 -0.35 -0.08 0.13 -0.04 3.22 2.89 1augA1 ARG 91 HD3 -0.19 0.06 0.02 -0.04 3.22 3.07 1augA1 ILE 92 H -0.00 0.07 -0.08 -0.55 8.25 7.69 1augA1 ILE 92 HA 0.04 0.18 0.65 -0.75 4.18 4.29 1augA1 ILE 92 HB -0.10 -0.09 -0.20 -0.04 1.89 1.46 1augA1 ILE 92 HG12 -0.02 -0.04 0.02 -0.04 1.49 1.41 1augA1 ILE 92 HG13 0.03 0.09 0.12 -0.04 1.21 1.41 1augA1 ILE 92 HG23 -0.17 0.01 -0.04 -0.04 0.93 0.68 1augA1 ILE 92 HD13 -0.01 0.03 0.03 -0.04 0.88 0.89 1augA1 PRO 93 HA 0.23 0.20 0.59 -0.51 4.44 4.96 1augA1 PRO 93 HB2 0.13 -0.03 -0.06 -0.04 2.28 2.29 1augA1 PRO 93 HB3 0.10 0.08 -0.12 -0.04 2.02 2.05 1augA1 PRO 93 HG2 0.10 0.01 0.08 -0.04 2.03 2.18 1augA1 PRO 93 HG3 0.06 0.06 0.05 -0.04 2.03 2.17 1augA1 PRO 93 HD2 0.07 0.07 0.23 -0.04 3.68 4.00 1augA1 PRO 93 HD3 0.07 0.19 0.10 -0.04 3.65 3.97 1augA1 ASP 94 H 0.26 0.61 0.25 -0.55 8.40 8.98 1augA1 ASP 94 HA 0.38 0.14 0.67 -0.75 4.63 5.06 1augA1 ASP 94 HB2 -0.21 0.19 0.27 -0.04 2.71 2.91 1augA1 ASP 94 HB3 -0.23 0.00 0.18 -0.04 2.70 2.61 1augA1 ASN 95 H 0.11 0.59 0.37 -0.55 8.53 9.06 1augA1 ASN 95 HD21 0.22 0.41 0.01 -0.04 7.03 7.63 1augA1 ASN 95 HD22 0.11 -0.16 0.03 -0.04 7.74 7.68 1augA1 ASN 95 HA 0.21 0.10 0.21 -0.75 4.76 4.53 1augA1 ASN 95 HB2 0.09 0.00 0.12 -0.04 2.88 3.06 1augA1 ASN 95 HB3 0.10 0.04 0.06 -0.04 2.79 2.95 1augA1 GLU 96 H 0.08 -0.04 -0.30 -0.55 8.60 7.79 1augA1 GLU 96 HA 0.06 0.33 1.04 -0.75 4.29 4.96 1augA1 GLU 96 HB2 0.06 -0.11 0.07 -0.04 2.09 2.08 1augA1 GLU 96 HB3 0.06 0.06 0.19 -0.04 1.99 2.27 1augA1 GLU 96 HG2 0.04 0.12 -0.02 -0.04 2.34 2.44 1augA1 GLU 96 HG3 0.04 -0.11 -0.19 -0.04 2.34 2.04 1augA1 GLY 97 H 0.11 0.58 -0.20 -0.55 8.43 8.38 1augA1 GLY 97 HA2 0.08 0.06 0.25 -0.51 4.01 3.90 1augA1 GLY 97 HA3 0.07 0.16 0.40 -0.51 4.01 4.13 1augA1 ASN 98 H 0.11 -0.03 -0.29 -0.55 8.53 7.77 1augA1 ASN 98 HD21 0.15 0.09 -0.00 -0.04 7.03 7.23 1augA1 ASN 98 HD22 0.05 -0.18 0.06 -0.04 7.74 7.64 1augA1 ASN 98 HA 0.09 0.18 0.64 -0.75 4.76 4.92 1augA1 ASN 98 HB2 0.15 -0.18 0.11 -0.04 2.88 2.92 1augA1 ASN 98 HB3 0.08 0.05 -0.00 -0.04 2.79 2.88 1augA1 GLN 99 H 0.04 0.23 0.05 -0.55 8.47 8.24 1augA1 GLN 99 HE21 0.03 -0.00 -0.10 -0.04 6.97 6.85 1augA1 GLN 99 HE22 0.04 0.29 -0.22 -0.04 7.69 7.76 1augA1 GLN 99 HA 0.08 0.13 0.77 -0.75 4.36 4.58 1augA1 GLN 99 HB2 0.08 -0.02 -0.23 -0.04 2.15 1.93 1augA1 GLN 99 HB3 0.04 0.00 0.13 -0.04 2.02 2.15 1augA1 GLN 99 HG2 0.04 0.05 -0.10 -0.04 2.40 2.35 1augA1 GLN 99 HG3 0.11 0.03 -0.34 -0.04 2.39 2.15 1augA1 PRO 100 HA -0.08 0.10 0.67 -0.51 4.44 4.62 1augA1 PRO 100 HB2 -0.23 0.10 -0.07 -0.04 2.28 2.04 1augA1 PRO 100 HB3 -0.15 0.04 0.05 -0.04 2.02 1.92 1augA1 PRO 100 HG2 -0.86 -0.04 -0.05 -0.04 2.03 1.03 1augA1 PRO 100 HG3 -1.38 -0.01 -0.02 -0.04 2.03 0.58 1augA1 PRO 100 HD2 -0.41 0.14 -0.04 -0.04 3.68 3.32 1augA1 PRO 100 HD3 -0.31 0.05 -0.12 -0.04 3.65 3.23 1augA1 VAL 101 H -0.06 0.25 0.18 -0.55 8.24 8.07 1augA1 VAL 101 HA -0.03 0.02 0.90 -0.75 4.13 4.26 1augA1 VAL 101 HB -0.02 0.00 0.14 -0.04 2.12 2.20 1augA1 VAL 101 HG13 -0.01 0.00 -0.06 -0.04 0.97 0.86 1augA1 VAL 101 HG23 -0.01 0.06 -0.17 -0.04 0.95 0.79 1augA1 GLY 102 H -0.03 0.13 0.18 -0.55 8.43 8.16 1augA1 GLY 102 HA2 -0.03 -0.00 0.27 -0.51 4.01 3.74 1augA1 GLY 102 HA3 -0.03 0.05 0.36 -0.51 4.01 3.89 1augA1 GLU 103 H -0.06 0.33 -0.09 -0.55 8.60 8.24 1augA1 GLU 103 HA -0.03 0.15 0.73 -0.75 4.29 4.38 1augA1 GLU 103 HB2 -0.05 0.00 -0.09 -0.04 2.09 1.91 1augA1 GLU 103 HB3 -0.07 -0.07 0.02 -0.04 1.99 1.83 1augA1 GLU 103 HG2 0.00 0.33 -0.12 -0.04 2.34 2.51 1augA1 GLU 103 HG3 -0.02 -0.01 0.02 -0.04 2.34 2.29 1augA1 ASP 104 H -0.03 0.12 0.13 -0.55 8.40 8.07 1augA1 ASP 104 HA -0.08 0.30 0.46 -0.75 4.63 4.55 1augA1 ASP 104 HB2 -0.02 -0.04 -0.08 -0.04 2.71 2.53 1augA1 ASP 104 HB3 -0.04 -0.01 -0.37 -0.04 2.70 2.24 1augA1 ILE 105 H -0.16 0.20 -0.14 -0.55 8.25 7.60 1augA1 ILE 105 HA 0.12 0.10 0.59 -0.75 4.18 4.24 1augA1 ILE 105 HB -0.32 -0.00 0.02 -0.04 1.89 1.54 1augA1 ILE 105 HG12 0.28 -0.05 -0.15 -0.04 1.49 1.53 1augA1 ILE 105 HG13 -0.04 -0.03 -0.37 -0.04 1.21 0.74 1augA1 ILE 105 HG23 0.12 -0.00 -0.13 -0.04 0.93 0.88 1augA1 ILE 105 HD13 -0.07 0.06 -0.03 -0.04 0.88 0.80 1augA1 SER 106 H -0.04 0.13 -0.05 -0.55 8.46 7.96 1augA1 SER 106 HA 0.08 0.17 0.72 -0.75 4.49 4.70 1augA1 SER 106 HB2 0.26 0.02 -0.12 -0.04 3.95 4.07 1augA1 SER 106 HB3 0.28 -0.02 0.07 -0.04 3.93 4.22 1augA1 GLN 107 H 0.03 0.20 -0.02 -0.55 8.47 8.13 1augA1 GLN 107 HE21 0.02 0.18 -0.11 -0.04 6.97 7.02 1augA1 GLN 107 HE22 0.02 -0.03 0.03 -0.04 7.69 7.67 1augA1 GLN 107 HA -0.01 0.01 0.43 -0.75 4.36 4.03 1augA1 GLN 107 HB2 0.01 0.02 0.14 -0.04 2.15 2.27 1augA1 GLN 107 HB3 -0.00 0.04 0.03 -0.04 2.02 2.05 1augA1 GLN 107 HG2 -0.01 0.02 0.01 -0.04 2.40 2.39 1augA1 GLN 107 HG3 -0.01 -0.01 0.01 -0.04 2.39 2.34 1augA1 GLY 108 H -0.01 0.14 0.22 -0.55 8.43 8.23 1augA1 GLY 108 HA2 -0.01 -0.01 0.34 -0.51 4.01 3.81 1augA1 GLY 108 HA3 0.00 0.09 0.46 -0.51 4.01 4.05 1augA1 GLY 109 H 0.03 0.37 -0.42 -0.55 8.43 7.86 1augA1 GLY 109 HA2 0.04 0.12 0.52 -0.51 4.01 4.17 1augA1 GLY 109 HA3 0.14 -0.05 0.22 -0.51 4.01 3.81 1augA1 PRO 110 HA -0.11 0.07 0.53 -0.51 4.44 4.42 1augA1 PRO 110 HB2 -0.34 0.05 0.10 -0.04 2.28 2.05 1augA1 PRO 110 HB3 -0.22 0.04 0.14 -0.04 2.02 1.94 1augA1 PRO 110 HG2 -0.94 -0.00 -0.10 -0.04 2.03 0.95 1augA1 PRO 110 HG3 -0.67 0.08 0.05 -0.04 2.03 1.45 1augA1 PRO 110 HD2 -0.04 0.05 0.15 -0.04 3.68 3.80 1augA1 PRO 110 HD3 -0.09 0.18 0.14 -0.04 3.65 3.83 1augA1 ALA 111 H -0.13 0.14 0.18 -0.55 8.40 8.05 1augA1 ALA 111 HA -0.11 0.08 0.40 -0.75 4.34 3.95 1augA1 ALA 111 HB3 -0.11 0.00 0.10 -0.04 1.41 1.36 1augA1 ALA 112 H -0.22 0.12 -0.10 -0.55 8.40 7.66 1augA1 ALA 112 HA -0.01 0.21 0.72 -0.75 4.34 4.51 1augA1 ALA 112 HB3 -0.30 -0.01 -0.08 -0.04 1.41 0.98 1augA1 TYR 113 H -0.09 0.53 0.25 -0.55 8.29 8.43 1augA1 TYR 113 HA -0.23 0.18 0.90 -0.75 4.56 4.65 1augA1 TYR 113 HB2 -0.39 -0.10 0.04 -0.04 3.06 2.57 1augA1 TYR 113 HB3 -0.21 0.19 -0.04 -0.04 2.98 2.88 1augA1 TYR 113 HD2 -0.69 -0.02 -0.06 -0.04 7.15 6.33 1augA1 TYR 113 HE2 -0.42 -0.02 -0.06 -0.04 6.85 6.30 1augA1 TRP 114 H 0.14 0.14 0.14 -0.55 7.97 7.85 1augA1 TRP 114 HE1 0.02 -0.01 0.00 -0.04 10.20 10.18 1augA1 TRP 114 HA 0.07 0.16 0.90 -0.75 4.62 4.99 1augA1 TRP 114 HB2 0.07 0.03 0.15 -0.04 3.23 3.43 1augA1 TRP 114 HB3 0.07 0.10 0.21 -0.04 3.23 3.57 1augA1 TRP 114 HD1 0.04 0.04 0.06 -0.04 7.22 7.31 1augA1 TRP 114 HE3 0.10 0.21 -0.00 -0.04 7.59 7.86 1augA1 TRP 114 HZ2 0.03 -0.01 -0.02 -0.04 7.44 7.40 1augA1 TRP 114 HZ3 0.17 -0.05 -0.07 -0.04 7.13 7.14 1augA1 TRP 114 HH2 0.07 -0.02 -0.03 -0.04 7.19 7.16 1augA1 THR 115 H 0.45 0.50 0.31 -0.55 8.28 8.98 1augA1 THR 115 HA 0.38 0.03 0.71 -0.75 4.39 4.76 1augA1 THR 115 HB 0.41 0.19 0.25 -0.04 4.32 5.12 1augA1 THR 115 HG23 0.14 0.01 0.11 -0.04 1.22 1.43 1augA1 GLY 116 H 0.15 0.49 0.40 -0.55 8.43 8.92 1augA1 GLY 116 HA2 0.08 0.17 0.86 -0.51 4.01 4.60 1augA1 GLY 116 HA3 0.06 -0.05 0.49 -0.51 4.01 4.00 1augA1 LEU 117 H 0.08 -0.04 -0.10 -0.55 8.37 7.76 1augA1 LEU 117 HA 0.02 0.29 0.53 -0.75 4.35 4.44 1augA1 LEU 117 HB2 0.02 -0.12 -0.00 -0.04 1.64 1.50 1augA1 LEU 117 HB3 0.00 0.03 -0.11 -0.04 1.64 1.52 1augA1 LEU 117 HG 0.02 0.02 -0.57 -0.04 1.64 1.07 1augA1 LEU 117 HD13 -0.04 -0.01 -0.15 -0.04 0.93 0.69 1augA1 LEU 117 HD23 -0.00 0.07 -0.26 -0.04 0.89 0.65 1augA1 PRO 118 HA -0.01 0.06 0.57 -0.51 4.44 4.56 1augA1 PRO 118 HB2 -0.01 -0.14 0.06 -0.04 2.28 2.15 1augA1 PRO 118 HB3 0.01 0.23 -0.27 -0.04 2.02 1.95 1augA1 PRO 118 HG2 0.02 -0.17 -0.02 -0.04 2.03 1.81 1augA1 PRO 118 HG3 0.05 0.52 0.04 -0.04 2.03 2.61 1augA1 PRO 118 HD2 0.01 0.01 0.11 -0.04 3.68 3.78 1augA1 PRO 118 HD3 0.02 0.35 0.16 -0.04 3.65 4.14 1augA1 ILE 119 H -0.00 0.55 -0.16 -0.55 8.25 8.09 1augA1 ILE 119 HA -0.01 0.07 -0.01 -0.75 4.18 3.47 1augA1 ILE 119 HB -0.02 -0.01 -0.02 -0.04 1.89 1.79 1augA1 ILE 119 HG12 -0.01 0.13 0.06 -0.04 1.49 1.63 1augA1 ILE 119 HG13 -0.03 -0.06 -0.10 -0.04 1.21 0.99 1augA1 ILE 119 HG23 0.01 0.07 -0.10 -0.04 0.93 0.86 1augA1 ILE 119 HD13 -0.03 0.03 -0.15 -0.04 0.88 0.68 1augA1 LYS 120 H -0.02 0.19 -0.16 -0.55 8.42 7.87 1augA1 LYS 120 HA -0.02 0.11 0.48 -0.75 4.32 4.14 1augA1 LYS 120 HB2 -0.03 0.04 0.08 -0.04 1.87 1.92 1augA1 LYS 120 HB3 -0.02 -0.01 -0.05 -0.04 1.79 1.67 1augA1 LYS 120 HG2 -0.00 0.01 0.03 -0.04 1.46 1.45 1augA1 LYS 120 HG3 -0.02 -0.01 0.03 -0.04 1.46 1.43 1augA1 LYS 120 HD2 -0.02 0.23 0.09 -0.04 1.69 1.95 1augA1 LYS 120 HD3 -0.01 -0.17 0.02 -0.04 1.68 1.47 1augA1 LYS 120 HE2 0.02 0.03 0.05 -0.04 2.99 3.05 1augA1 LYS 120 HE3 0.01 0.06 0.03 -0.04 2.99 3.05 1augA1 ARG 121 H -0.04 0.19 -0.20 -0.55 8.46 7.87 1augA1 ARG 121 HA -0.06 0.05 0.48 -0.75 4.34 4.06 1augA1 ARG 121 HB2 -0.08 -0.16 0.16 -0.04 1.90 1.79 1augA1 ARG 121 HB3 -0.05 0.21 0.10 -0.04 1.80 2.01 1augA1 ARG 121 HG2 -0.14 0.02 -0.08 -0.04 1.67 1.43 1augA1 ARG 121 HG3 -0.17 -0.08 0.04 -0.04 1.67 1.42 1augA1 ARG 121 HD2 -0.21 0.04 0.07 -0.04 3.22 3.08 1augA1 ARG 121 HD3 -0.33 0.14 -0.00 -0.04 3.22 2.98 1augA1 ILE 122 H -0.02 0.49 -0.11 -0.55 8.25 8.06 1augA1 ILE 122 HA -0.01 0.08 0.32 -0.75 4.18 3.82 1augA1 ILE 122 HB -0.01 -0.00 0.01 -0.04 1.89 1.85 1augA1 ILE 122 HG12 -0.00 0.05 -0.02 -0.04 1.49 1.48 1augA1 ILE 122 HG13 -0.00 0.13 -0.09 -0.04 1.21 1.21 1augA1 ILE 122 HG23 -0.02 -0.01 -0.19 -0.04 0.93 0.68 1augA1 ILE 122 HD13 -0.01 -0.03 -0.21 -0.04 0.88 0.59 1augA1 VAL 123 H -0.02 0.51 -0.27 -0.55 8.24 7.92 1augA1 VAL 123 HA -0.01 0.00 0.32 -0.75 4.13 3.69 1augA1 VAL 123 HB -0.01 0.08 0.16 -0.04 2.12 2.31 1augA1 VAL 123 HG13 0.00 -0.03 -0.23 -0.04 0.97 0.67 1augA1 VAL 123 HG23 -0.01 -0.00 -0.10 -0.04 0.95 0.80 1augA1 GLU 124 H -0.02 0.47 -0.23 -0.55 8.60 8.28 1augA1 GLU 124 HA -0.01 0.01 0.23 -0.75 4.29 3.77 1augA1 GLU 124 HB2 -0.02 0.10 0.11 -0.04 2.09 2.24 1augA1 GLU 124 HB3 -0.01 -0.03 0.03 -0.04 1.99 1.93 1augA1 GLU 124 HG2 -0.02 0.22 0.11 -0.04 2.34 2.61 1augA1 GLU 124 HG3 -0.02 -0.05 -0.01 -0.04 2.34 2.22 1augA1 GLU 125 H -0.01 0.54 -0.20 -0.55 8.60 8.38 1augA1 GLU 125 HA -0.00 0.03 0.50 -0.75 4.29 4.07 1augA1 GLU 125 HB2 0.00 0.08 0.07 -0.04 2.09 2.20 1augA1 GLU 125 HB3 0.01 -0.04 -0.03 -0.04 1.99 1.89 1augA1 GLU 125 HG2 -0.01 0.20 0.01 -0.04 2.34 2.50 1augA1 GLU 125 HG3 0.02 -0.01 -0.05 -0.04 2.34 2.26 1augA1 ILE 126 H -0.00 0.59 -0.08 -0.55 8.25 8.21 1augA1 ILE 126 HA 0.01 0.01 0.43 -0.75 4.18 3.87 1augA1 ILE 126 HB 0.00 0.11 0.12 -0.04 1.89 2.08 1augA1 ILE 126 HG12 0.00 -0.03 0.05 -0.04 1.49 1.47 1augA1 ILE 126 HG13 -0.00 0.13 0.01 -0.04 1.21 1.31 1augA1 ILE 126 HG23 0.01 0.02 -0.17 -0.04 0.93 0.75 1augA1 ILE 126 HD13 -0.01 -0.03 -0.13 -0.04 0.88 0.67 1augA1 LYS 127 H 0.00 0.48 -0.15 -0.55 8.42 8.20 1augA1 LYS 127 HA 0.00 0.18 0.38 -0.75 4.32 4.13 1augA1 LYS 127 HB2 -0.00 0.08 0.12 -0.04 1.87 2.03 1augA1 LYS 127 HB3 0.00 -0.07 0.00 -0.04 1.79 1.68 1augA1 LYS 127 HG2 -0.00 -0.08 0.10 -0.04 1.46 1.44 1augA1 LYS 127 HG3 0.00 0.04 0.12 -0.04 1.46 1.59 1augA1 LYS 127 HD2 0.00 0.13 0.10 -0.04 1.69 1.89 1augA1 LYS 127 HD3 0.00 -0.01 -0.13 -0.04 1.68 1.50 1augA1 LYS 127 HE2 0.00 0.02 -0.02 -0.04 2.99 2.95 1augA1 LYS 127 HE3 0.00 -0.03 0.01 -0.04 2.99 2.93 1augA1 LYS 128 H 0.00 0.54 -0.16 -0.55 8.42 8.25 1augA1 LYS 128 HA 0.00 -0.02 0.49 -0.75 4.32 4.04 1augA1 LYS 128 HB2 0.00 0.21 0.17 -0.04 1.87 2.22 1augA1 LYS 128 HB3 0.01 -0.07 0.00 -0.04 1.79 1.69 1augA1 LYS 128 HG2 0.00 -0.08 0.09 -0.04 1.46 1.43 1augA1 LYS 128 HG3 -0.00 0.25 0.12 -0.04 1.46 1.79 1augA1 LYS 128 HD2 0.00 0.01 0.01 -0.04 1.69 1.68 1augA1 LYS 128 HD3 0.00 -0.05 0.01 -0.04 1.68 1.61 1augA1 LYS 128 HE2 -0.01 0.01 -0.10 -0.04 2.99 2.85 1augA1 LYS 128 HE3 -0.00 -0.03 -0.03 -0.04 2.99 2.88 1augA1 GLU 129 H 0.01 0.38 -0.49 -0.55 8.60 7.96 1augA1 GLU 129 HA 0.02 0.12 0.73 -0.75 4.29 4.40 1augA1 GLU 129 HB2 0.02 0.14 0.13 -0.04 2.09 2.34 1augA1 GLU 129 HB3 0.03 -0.09 0.18 -0.04 1.99 2.06 1augA1 GLU 129 HG2 0.01 0.04 -0.07 -0.04 2.34 2.29 1augA1 GLU 129 HG3 0.01 -0.04 -0.00 -0.04 2.34 2.26 1augA1 GLY 130 H 0.01 0.51 -0.52 -0.55 8.43 7.89 1augA1 GLY 130 HA2 0.01 0.01 0.29 -0.51 4.01 3.80 1augA1 GLY 130 HA3 0.03 -0.01 0.40 -0.51 4.01 3.92 1augA1 ILE 131 H 0.02 0.38 -0.18 -0.55 8.25 7.92 1augA1 ILE 131 HA -0.06 0.19 0.87 -0.75 4.18 4.43 1augA1 ILE 131 HB -0.01 -0.06 0.07 -0.04 1.89 1.85 1augA1 ILE 131 HG12 0.03 -0.03 -0.10 -0.04 1.49 1.35 1augA1 ILE 131 HG13 0.00 0.09 -0.42 -0.04 1.21 0.85 1augA1 ILE 131 HG23 0.11 0.06 -0.14 -0.04 0.93 0.92 1augA1 ILE 131 HD13 0.04 -0.02 -0.11 -0.04 0.88 0.74 1augA1 PRO 132 HA -0.01 0.07 0.59 -0.51 4.44 4.58 1augA1 PRO 132 HB2 -0.01 0.00 0.02 -0.04 2.28 2.26 1augA1 PRO 132 HB3 -0.02 0.03 0.09 -0.04 2.02 2.07 1augA1 PRO 132 HG2 -0.03 -0.02 0.20 -0.04 2.03 2.14 1augA1 PRO 132 HG3 -0.04 0.07 0.14 -0.04 2.03 2.16 1augA1 PRO 132 HD2 -0.09 0.03 0.25 -0.04 3.68 3.83 1augA1 PRO 132 HD3 -0.06 0.19 0.12 -0.04 3.65 3.86 1augA1 ALA 133 H 0.00 0.29 0.27 -0.55 8.40 8.41 1augA1 ALA 133 HA 0.00 0.21 0.87 -0.75 4.34 4.67 1augA1 ALA 133 HB3 0.00 0.02 -0.02 -0.04 1.41 1.37 1augA1 ALA 134 H 0.01 0.64 0.33 -0.55 8.40 8.83 1augA1 ALA 134 HA 0.01 0.08 0.54 -0.75 4.34 4.22 1augA1 ALA 134 HB3 0.03 0.02 -0.07 -0.04 1.41 1.34 1augA1 VAL 135 H 0.01 0.12 0.15 -0.55 8.24 7.97 1augA1 VAL 135 HA -0.06 0.28 0.94 -0.75 4.13 4.54 1augA1 VAL 135 HB -0.10 0.04 0.04 -0.04 2.12 2.06 1augA1 VAL 135 HG13 -0.01 -0.01 0.05 -0.04 0.97 0.96 1augA1 VAL 135 HG23 -0.44 0.01 -0.07 -0.04 0.95 0.41 1augA1 SER 136 H -0.08 0.58 0.26 -0.55 8.46 8.68 1augA1 SER 136 HA 0.03 0.15 0.79 -0.75 4.49 4.71 1augA1 SER 136 HB2 0.04 0.07 0.02 -0.04 3.95 4.04 1augA1 SER 136 HB3 0.04 0.05 -0.02 -0.04 3.93 3.97 1augA1 TYR 137 H 0.23 0.20 0.10 -0.55 8.29 8.27 1augA1 TYR 137 HA 0.16 0.09 0.93 -0.75 4.56 4.99 1augA1 TYR 137 HB2 0.09 0.02 0.05 -0.04 3.06 3.17 1augA1 TYR 137 HB3 0.12 0.03 0.15 -0.04 2.98 3.24 1augA1 TYR 137 HD2 0.14 0.00 -0.04 -0.04 7.15 7.21 1augA1 TYR 137 HE2 0.07 0.05 -0.06 -0.04 6.85 6.87 1augA1 THR 138 H 0.14 0.19 -0.03 -0.55 8.28 8.04 1augA1 THR 138 HA 0.14 0.22 0.43 -0.75 4.39 4.43 1augA1 THR 138 HB 0.10 0.15 0.10 -0.04 4.32 4.62 1augA1 THR 138 HG23 0.08 -0.00 -0.01 -0.04 1.22 1.25 1augA1 ALA 139 H 0.13 0.32 0.13 -0.55 8.40 8.43 1augA1 ALA 139 HA 0.23 0.19 0.75 -0.75 4.34 4.76 1augA1 ALA 139 HB3 0.07 0.01 0.02 -0.04 1.41 1.47 1augA1 GLY 140 H 0.09 0.04 -0.28 -0.55 8.43 7.73 1augA1 GLY 140 HA2 0.06 0.09 0.28 -0.51 4.01 3.94 1augA1 GLY 140 HA3 0.09 0.06 0.68 -0.51 4.01 4.33 1augA1 THR 141 H 0.12 0.16 0.15 -0.55 8.28 8.16 1augA1 THR 141 HA 0.09 0.27 0.76 -0.75 4.39 4.75 1augA1 THR 141 HB 0.06 -0.06 0.10 -0.04 4.32 4.39 1augA1 THR 141 HG23 0.04 -0.00 -0.21 -0.04 1.22 1.00 1augA1 PHE 142 H 0.20 0.04 0.02 -0.55 8.34 8.05 1augA1 PHE 142 HA 0.22 0.25 0.73 -0.75 4.62 5.06 1augA1 PHE 142 HB2 0.00 0.06 0.14 -0.04 3.15 3.31 1augA1 PHE 142 HB3 -0.08 -0.04 0.14 -0.04 3.06 3.04 1augA1 PHE 142 HD2 -0.07 0.03 0.12 -0.04 7.28 7.33 1augA1 PHE 142 HE2 -0.40 0.17 0.02 -0.04 7.38 7.14 1augA1 PHE 142 HZ -0.22 0.12 -0.12 -0.04 7.32 7.06 1augA1 VAL 143 H -1.98 0.21 0.13 -0.55 8.24 6.05 1augA1 VAL 143 HA -0.80 0.08 0.23 -0.75 4.13 2.88 1augA1 VAL 143 HB -1.03 0.04 0.08 -0.04 2.12 1.17 1augA1 VAL 143 HG13 -0.39 -0.01 -0.11 -0.04 0.97 0.41 1augA1 VAL 143 HG23 -2.02 0.01 -0.08 -0.04 0.95 -1.19 1augA1 CYS 144 H -0.17 0.10 -0.13 -0.55 8.50 7.75 1augA1 CYS 144 HA 0.18 0.10 0.34 -0.75 4.58 4.44 1augA1 CYS 144 HB2 0.06 0.06 0.07 -0.04 2.97 3.12 1augA1 CYS 144 HB3 -0.25 0.08 -0.04 -0.04 2.97 2.73 1augA1 ASN 145 H -0.01 0.09 -0.25 -0.55 8.53 7.81 1augA1 ASN 145 HD21 -0.00 0.24 0.20 -0.04 7.03 7.42 1augA1 ASN 145 HD22 0.06 0.11 -0.02 -0.04 7.74 7.85 1augA1 ASN 145 HA -0.03 0.06 0.36 -0.75 4.76 4.39 1augA1 ASN 145 HB2 0.06 0.09 -0.31 -0.04 2.88 2.69 1augA1 ASN 145 HB3 0.08 0.01 -0.13 -0.04 2.79 2.71 1augA1 HIS 146 H 0.11 0.32 -0.33 -0.55 8.41 7.97 1augA1 HIS 146 HA 0.10 0.07 0.35 -0.75 4.63 4.39 1augA1 HIS 146 HB2 0.12 0.12 -0.03 -0.04 3.26 3.43 1augA1 HIS 146 HB3 -0.11 0.11 0.13 -0.04 3.20 3.28 1augA1 HIS 146 HD2 -0.06 0.04 -0.07 -0.04 6.97 6.83 1augA1 HIS 146 HE1 0.25 0.12 -0.01 -0.04 7.75 8.07 1augA1 LEU 147 H 0.14 0.58 -0.13 -0.55 8.37 8.42 1augA1 LEU 147 HA 0.02 0.00 0.36 -0.75 4.35 3.98 1augA1 LEU 147 HB2 0.20 -0.05 0.00 -0.04 1.64 1.75 1augA1 LEU 147 HB3 0.28 0.09 0.01 -0.04 1.64 1.99 1augA1 LEU 147 HG 0.12 0.03 -0.25 -0.04 1.64 1.49 1augA1 LEU 147 HD13 -0.00 -0.01 -0.14 -0.04 0.93 0.73 1augA1 LEU 147 HD23 -0.08 -0.00 -0.13 -0.04 0.89 0.64 1augA1 PHE 148 H 0.11 0.43 -0.26 -0.55 8.34 8.07 1augA1 PHE 148 HA 0.10 0.06 0.35 -0.75 4.62 4.38 1augA1 PHE 148 HB2 -0.44 0.02 0.03 -0.04 3.15 2.72 1augA1 PHE 148 HB3 -0.15 0.06 0.12 -0.04 3.06 3.05 1augA1 PHE 148 HD2 -0.03 -0.02 -0.10 -0.04 7.28 7.09 1augA1 PHE 148 HE2 0.07 0.00 -0.31 -0.04 7.38 7.10 1augA1 PHE 148 HZ 0.12 0.13 -0.38 -0.04 7.32 7.14 1augA1 TYR 149 H 0.14 0.66 -0.16 -0.55 8.29 8.39 1augA1 TYR 149 HA -0.18 0.04 0.28 -0.75 4.56 3.94 1augA1 TYR 149 HB2 -0.08 0.00 -0.02 -0.04 3.06 2.92 1augA1 TYR 149 HB3 -0.04 0.04 0.09 -0.04 2.98 3.02 1augA1 TYR 149 HD2 -0.03 -0.01 -0.46 -0.04 7.15 6.61 1augA1 TYR 149 HE2 -0.04 0.00 -0.30 -0.04 6.85 6.47 1augA1 GLY 150 H 0.07 0.58 -0.08 -0.55 8.43 8.46 1augA1 GLY 150 HA2 -0.00 -0.00 0.32 -0.51 4.01 3.82 1augA1 GLY 150 HA3 -0.04 0.03 0.26 -0.51 4.01 3.75 1augA1 LEU 151 H 0.01 0.51 -0.45 -0.55 8.37 7.89 1augA1 LEU 151 HA -0.02 0.02 0.34 -0.75 4.35 3.93 1augA1 LEU 151 HB2 0.06 -0.03 0.02 -0.04 1.64 1.64 1augA1 LEU 151 HB3 0.12 0.14 0.11 -0.04 1.64 1.97 1augA1 LEU 151 HG 0.02 0.02 -0.37 -0.04 1.64 1.27 1augA1 LEU 151 HD13 -0.01 -0.01 -0.08 -0.04 0.93 0.79 1augA1 LEU 151 HD23 0.11 -0.04 -0.09 -0.04 0.89 0.82 1augA1 MET 152 H -0.20 0.48 -0.17 -0.55 8.47 8.03 1augA1 MET 152 HA -0.25 0.07 0.31 -0.75 4.52 3.90 1augA1 MET 152 HB2 -0.77 0.04 0.07 -0.04 2.15 1.45 1augA1 MET 152 HB3 -0.61 0.01 0.04 -0.04 2.03 1.43 1augA1 MET 152 HG2 -0.19 0.23 -0.00 -0.04 2.63 2.63 1augA1 MET 152 HG3 -0.17 0.05 -0.15 -0.04 2.56 2.25 1augA1 MET 152 HE3 0.04 0.03 0.07 -0.04 2.10 2.19 1augA1 ASP 153 H -0.58 0.50 -0.29 -0.55 8.40 7.48 1augA1 ASP 153 HA -0.61 0.04 0.44 -0.75 4.63 3.75 1augA1 ASP 153 HB2 -0.41 0.08 -0.02 -0.04 2.71 2.32 1augA1 ASP 153 HB3 -0.15 0.06 0.04 -0.04 2.70 2.61 1augA1 GLU 154 H -0.14 0.59 -0.08 -0.55 8.60 8.42 1augA1 GLU 154 HA -0.01 -0.00 0.43 -0.75 4.29 3.95 1augA1 GLU 154 HB2 0.01 0.14 0.16 -0.04 2.09 2.36 1augA1 GLU 154 HB3 0.18 0.00 -0.11 -0.04 1.99 2.02 1augA1 GLU 154 HG2 0.03 0.03 0.06 -0.04 2.34 2.42 1augA1 GLU 154 HG3 0.07 -0.05 -0.02 -0.04 2.34 2.30 1augA1 ILE 155 H -0.10 0.60 -0.22 -0.55 8.25 7.98 1augA1 ILE 155 HA 0.05 0.03 0.34 -0.75 4.18 3.85 1augA1 ILE 155 HB -0.13 0.02 0.12 -0.04 1.89 1.85 1augA1 ILE 155 HG12 -0.04 0.03 -0.05 -0.04 1.49 1.39 1augA1 ILE 155 HG13 -0.04 0.07 -0.01 -0.04 1.21 1.19 1augA1 ILE 155 HG23 -0.05 0.04 -0.16 -0.04 0.93 0.72 1augA1 ILE 155 HD13 -0.04 -0.01 -0.20 -0.04 0.88 0.59 1augA1 SER 156 H -0.23 0.52 -0.17 -0.55 8.46 8.04 1augA1 SER 156 HA -0.05 0.03 0.29 -0.75 4.49 4.01 1augA1 SER 156 HB2 -0.26 0.24 0.23 -0.04 3.95 4.12 1augA1 SER 156 HB3 -0.07 -0.01 0.11 -0.04 3.93 3.92 1augA1 ARG 157 H -0.18 0.50 -0.20 -0.55 8.46 8.02 1augA1 ARG 157 HA -0.15 0.11 0.63 -0.75 4.34 4.17 1augA1 ARG 157 HB2 -0.51 0.06 0.04 -0.04 1.90 1.45 1augA1 ARG 157 HB3 -0.52 -0.07 0.00 -0.04 1.80 1.18 1augA1 ARG 157 HG2 -0.09 -0.02 -0.05 -0.04 1.67 1.46 1augA1 ARG 157 HG3 -0.11 0.10 0.03 -0.04 1.67 1.65 1augA1 ARG 157 HD2 -0.10 -0.03 -0.03 -0.04 3.22 3.02 1augA1 ARG 157 HD3 -0.02 -0.05 -0.05 -0.04 3.22 3.06 1augA1 HIS 158 H -0.19 0.44 -0.07 -0.55 8.41 8.05 1augA1 HIS 158 HA -0.16 0.20 1.12 -0.75 4.63 5.04 1augA1 HIS 158 HB2 -0.51 0.08 0.01 -0.04 3.26 2.81 1augA1 HIS 158 HB3 -0.53 -0.06 0.08 -0.04 3.20 2.65 1augA1 HIS 158 HD2 -0.09 0.08 -0.00 -0.04 6.97 6.92 1augA1 HIS 158 HE1 -0.02 -0.07 -0.06 -0.04 7.75 7.56 1augA1 HIS 159 H -0.03 0.51 0.13 -0.55 8.41 8.47 1augA1 HIS 159 HA 0.15 0.15 0.87 -0.75 4.63 5.04 1augA1 HIS 159 HB2 -0.05 -0.05 0.12 -0.04 3.26 3.24 1augA1 HIS 159 HB3 -0.12 -0.01 0.15 -0.04 3.20 3.17 1augA1 HIS 159 HD2 0.04 -0.04 -0.28 -0.04 6.97 6.64 1augA1 HIS 159 HE1 0.03 -0.04 -0.07 -0.04 7.75 7.63 1augA1 PRO 160 HA 0.01 0.13 0.21 -0.51 4.44 4.28 1augA1 PRO 160 HB2 0.05 -0.01 -0.03 -0.04 2.28 2.25 1augA1 PRO 160 HB3 0.03 0.09 0.07 -0.04 2.02 2.16 1augA1 PRO 160 HG2 0.12 -0.01 -0.06 -0.04 2.03 2.04 1augA1 PRO 160 HG3 0.05 0.02 -0.04 -0.04 2.03 2.02 1augA1 PRO 160 HD2 0.11 0.17 -0.19 -0.04 3.68 3.73 1augA1 PRO 160 HD3 0.02 0.15 -0.19 -0.04 3.65 3.59 1augA1 HIS 161 H 0.20 0.04 -0.58 -0.55 8.41 7.52 1augA1 HIS 161 HA 0.03 0.10 0.70 -0.75 4.63 4.70 1augA1 HIS 161 HB2 0.02 -0.00 0.07 -0.04 3.26 3.32 1augA1 HIS 161 HB3 0.03 -0.07 0.03 -0.04 3.20 3.14 1augA1 HIS 161 HD2 0.02 -0.01 -0.12 -0.04 6.97 6.81 1augA1 HIS 161 HE1 0.13 -0.02 -0.01 -0.04 7.75 7.81 1augA1 ILE 162 H -0.29 0.47 -0.02 -0.55 8.25 7.87 1augA1 ILE 162 HA -0.20 0.26 0.56 -0.75 4.18 4.05 1augA1 ILE 162 HB -0.17 0.01 0.08 -0.04 1.89 1.77 1augA1 ILE 162 HG12 -0.33 0.30 -0.03 -0.04 1.49 1.39 1augA1 ILE 162 HG13 -1.03 -0.13 -0.01 -0.04 1.21 -0.01 1augA1 ILE 162 HG23 -0.10 -0.04 -0.44 -0.04 0.93 0.31 1augA1 ILE 162 HD13 -0.21 -0.05 -0.06 -0.04 0.88 0.52 1augA1 ARG 163 H -0.05 0.62 0.34 -0.55 8.46 8.82 1augA1 ARG 163 HA -0.00 0.09 0.80 -0.75 4.34 4.47 1augA1 ARG 163 HB2 -0.01 0.04 0.26 -0.04 1.90 2.16 1augA1 ARG 163 HB3 0.01 -0.01 0.06 -0.04 1.80 1.81 1augA1 ARG 163 HG2 0.01 0.01 0.06 -0.04 1.67 1.72 1augA1 ARG 163 HG3 0.00 0.11 -0.04 -0.04 1.67 1.70 1augA1 ARG 163 HD2 0.02 0.05 0.11 -0.04 3.22 3.36 1augA1 ARG 163 HD3 0.02 -0.07 0.07 -0.04 3.22 3.20 1augA1 GLY 164 H 0.02 0.20 0.14 -0.55 8.43 8.23 1augA1 GLY 164 HA2 -0.01 0.37 1.09 -0.51 4.01 4.95 1augA1 GLY 164 HA3 0.01 -0.01 0.23 -0.51 4.01 3.73 1augA1 GLY 165 H 0.01 0.52 0.32 -0.55 8.43 8.73 1augA1 GLY 165 HA2 0.19 0.05 0.51 -0.51 4.01 4.24 1augA1 GLY 165 HA3 0.02 0.01 0.42 -0.51 4.01 3.94 1augA1 PHE 166 H -0.28 0.32 0.28 -0.55 8.34 8.10 1augA1 PHE 166 HA -0.27 0.26 0.99 -0.75 4.62 4.85 1augA1 PHE 166 HB2 -0.98 -0.01 -0.14 -0.04 3.15 1.98 1augA1 PHE 166 HB3 -1.15 -0.06 -0.00 -0.04 3.06 1.81 1augA1 PHE 166 HD2 -0.28 -0.03 -0.28 -0.04 7.28 6.65 1augA1 PHE 166 HE2 -0.50 -0.04 -0.18 -0.04 7.38 6.61 1augA1 PHE 166 HZ 0.05 -0.14 -0.19 -0.04 7.32 7.00 1augA1 ILE 167 H -0.78 0.70 0.33 -0.55 8.25 7.95 1augA1 ILE 167 HA -0.05 0.10 0.96 -0.75 4.18 4.43 1augA1 ILE 167 HB -0.19 0.01 0.04 -0.04 1.89 1.71 1augA1 ILE 167 HG12 -0.07 -0.02 -0.00 -0.04 1.49 1.36 1augA1 ILE 167 HG13 -0.13 -0.07 -0.43 -0.04 1.21 0.53 1augA1 ILE 167 HG23 -0.04 0.01 -0.26 -0.04 0.93 0.60 1augA1 ILE 167 HD13 -0.06 0.02 -0.14 -0.04 0.88 0.65 1augA1 HIS 168 H 0.15 0.74 0.28 -0.55 8.41 9.03 1augA1 HIS 168 HA 0.12 0.18 0.97 -0.75 4.63 5.15 1augA1 HIS 168 HB2 0.10 0.11 0.19 -0.04 3.26 3.62 1augA1 HIS 168 HB3 0.07 0.01 0.00 -0.04 3.20 3.23 1augA1 HIS 168 HD2 0.20 0.07 -0.54 -0.04 6.97 6.66 1augA1 HIS 168 HE1 -0.01 0.17 -0.03 -0.04 7.75 7.85 1augA1 ILE 169 H 0.17 0.53 0.39 -0.55 8.25 8.79 1augA1 ILE 169 HA 0.04 0.21 0.95 -0.75 4.18 4.63 1augA1 ILE 169 HB 0.04 0.06 -0.05 -0.04 1.89 1.89 1augA1 ILE 169 HG12 0.08 0.09 -0.14 -0.04 1.49 1.48 1augA1 ILE 169 HG13 0.07 -0.03 -0.16 -0.04 1.21 1.06 1augA1 ILE 169 HG23 0.01 -0.00 -0.22 -0.04 0.93 0.68 1augA1 ILE 169 HD13 0.06 -0.04 -0.29 -0.04 0.88 0.57 1augA1 PRO 170 HA -0.08 0.16 0.53 -0.51 4.44 4.54 1augA1 PRO 170 HB2 0.05 0.07 -0.05 -0.04 2.28 2.31 1augA1 PRO 170 HB3 0.00 0.35 -0.04 -0.04 2.02 2.30 1augA1 PRO 170 HG2 0.02 0.02 -0.31 -0.04 2.03 1.72 1augA1 PRO 170 HG3 0.00 0.07 -0.40 -0.04 2.03 1.65 1augA1 PRO 170 HD2 0.03 0.04 -0.00 -0.04 3.68 3.71 1augA1 PRO 170 HD3 0.02 0.19 -0.00 -0.04 3.65 3.82 1augA1 TYR 171 H 0.00 0.19 0.15 -0.55 8.29 8.08 1augA1 TYR 171 HA 0.04 -0.01 0.62 -0.75 4.56 4.45 1augA1 TYR 171 HB2 0.02 0.26 0.15 -0.04 3.06 3.44 1augA1 TYR 171 HB3 0.02 0.09 -0.01 -0.04 2.98 3.05 1augA1 TYR 171 HD2 0.02 0.08 0.08 -0.04 7.15 7.29 1augA1 TYR 171 HE2 0.02 0.04 0.00 -0.04 6.85 6.87 1augA1 ILE 172 H 0.16 0.07 0.14 -0.55 8.25 8.07 1augA1 ILE 172 HA 0.08 0.55 0.86 -0.75 4.18 4.91 1augA1 ILE 172 HB 0.05 -0.08 0.14 -0.04 1.89 1.95 1augA1 ILE 172 HG12 0.08 0.00 0.10 -0.04 1.49 1.63 1augA1 ILE 172 HG13 0.04 -0.18 -0.14 -0.04 1.21 0.89 1augA1 ILE 172 HG23 0.07 0.04 -0.08 -0.04 0.93 0.92 1augA1 ILE 172 HD13 0.04 0.02 -0.02 -0.04 0.88 0.88 1augA1 PRO 173 HA 0.01 0.16 0.21 -0.51 4.44 4.31 1augA1 PRO 173 HB2 0.01 0.02 0.05 -0.04 2.28 2.32 1augA1 PRO 173 HB3 0.01 0.12 0.04 -0.04 2.02 2.15 1augA1 PRO 173 HG2 0.03 0.02 0.02 -0.04 2.03 2.07 1augA1 PRO 173 HG3 0.03 0.11 -0.09 -0.04 2.03 2.04 1augA1 PRO 173 HD2 0.04 -0.02 0.19 -0.04 3.68 3.85 1augA1 PRO 173 HD3 0.05 0.37 -0.06 -0.04 3.65 3.97 1augA1 GLU 174 H 0.01 0.06 -0.36 -0.55 8.60 7.76 1augA1 GLU 174 HA -0.01 0.10 0.17 -0.75 4.29 3.80 1augA1 GLU 174 HB2 0.01 -0.03 -0.08 -0.04 2.09 1.95 1augA1 GLU 174 HB3 -0.00 0.05 0.04 -0.04 1.99 2.04 1augA1 GLU 174 HG2 0.01 0.04 0.00 -0.04 2.34 2.36 1augA1 GLU 174 HG3 0.00 0.04 0.02 -0.04 2.34 2.36 1augA1 GLN 175 H -0.04 0.50 -0.54 -0.55 8.47 7.85 1augA1 GLN 175 HE21 0.25 -0.05 0.10 -0.04 6.97 7.23 1augA1 GLN 175 HE22 0.12 0.07 0.10 -0.04 7.69 7.94 1augA1 GLN 175 HA -0.10 0.16 0.86 -0.75 4.36 4.52 1augA1 GLN 175 HB2 -0.18 0.09 0.13 -0.04 2.15 2.14 1augA1 GLN 175 HB3 -0.39 0.01 0.19 -0.04 2.02 1.79 1augA1 GLN 175 HG2 -0.01 0.05 0.07 -0.04 2.40 2.47 1augA1 GLN 175 HG3 0.01 -0.08 -0.05 -0.04 2.39 2.23 1augA1 THR 176 H -0.09 0.57 -0.13 -0.55 8.28 8.08 1augA1 THR 176 HA -0.19 0.24 0.94 -0.75 4.39 4.63 1augA1 THR 176 HB -0.05 -0.01 0.29 -0.04 4.32 4.52 1augA1 THR 176 HG23 -0.09 0.02 -0.25 -0.04 1.22 0.86 1augA1 LEU 177 H -0.08 0.15 -0.43 -0.55 8.37 7.46 1augA1 LEU 177 HA -0.03 0.15 0.50 -0.75 4.35 4.21 1augA1 LEU 177 HB2 -0.04 0.05 0.05 -0.04 1.64 1.66 1augA1 LEU 177 HB3 -0.03 0.02 -0.08 -0.04 1.64 1.51 1augA1 LEU 177 HG -0.02 -0.00 -0.01 -0.04 1.64 1.57 1augA1 LEU 177 HD13 -0.02 0.03 -0.12 -0.04 0.93 0.78 1augA1 LEU 177 HD23 -0.02 0.03 0.02 -0.04 0.89 0.89 1augA1 GLN 178 H -0.05 0.06 -0.06 -0.55 8.47 7.87 1augA1 GLN 178 HE21 -0.03 0.01 0.02 -0.04 6.97 6.93 1augA1 GLN 178 HE22 -0.02 0.01 0.01 -0.04 7.69 7.64 1augA1 GLN 178 HA -0.02 0.19 0.73 -0.75 4.36 4.50 1augA1 GLN 178 HB2 -0.04 0.01 0.03 -0.04 2.15 2.11 1augA1 GLN 178 HB3 -0.03 0.01 0.07 -0.04 2.02 2.04 1augA1 GLN 178 HG2 -0.02 0.01 0.00 -0.04 2.40 2.35 1augA1 GLN 178 HG3 -0.02 0.02 -0.11 -0.04 2.39 2.24 1augA1 LYS 179 H -0.06 0.07 -0.34 -0.55 8.42 7.54 1augA1 LYS 179 HA -0.02 0.14 0.77 -0.75 4.32 4.45 1augA1 LYS 179 HB2 -0.02 0.05 -0.03 -0.04 1.87 1.83 1augA1 LYS 179 HB3 -0.03 0.00 -0.10 -0.04 1.79 1.62 1augA1 LYS 179 HG2 -0.11 -0.09 0.09 -0.04 1.46 1.30 1augA1 LYS 179 HG3 -0.14 0.01 0.12 -0.04 1.46 1.41 1augA1 LYS 179 HD2 -0.03 -0.01 -0.02 -0.04 1.69 1.59 1augA1 LYS 179 HD3 -0.04 -0.01 -0.00 -0.04 1.68 1.59 1augA1 LYS 179 HE2 -0.51 0.11 0.10 -0.04 2.99 2.65 1augA1 LYS 179 HE3 -0.11 -0.07 0.04 -0.04 2.99 2.81 1augA1 SER 180 H -0.01 0.10 0.04 -0.55 8.46 8.05 1augA1 SER 180 HA -0.01 0.20 0.57 -0.75 4.49 4.50 1augA1 SER 180 HB2 0.01 0.01 -0.01 -0.04 3.95 3.92 1augA1 SER 180 HB3 -0.00 0.02 0.07 -0.04 3.93 3.98 1augA1 ALA 181 H 0.02 0.37 0.31 -0.55 8.40 8.55 1augA1 ALA 181 HA 0.07 0.10 0.62 -0.75 4.34 4.38 1augA1 ALA 181 HB3 0.18 -0.02 -0.04 -0.04 1.41 1.49 1augA1 PRO 182 HA 0.04 0.09 0.71 -0.51 4.44 4.78 1augA1 PRO 182 HB2 0.04 0.15 -0.13 -0.04 2.28 2.29 1augA1 PRO 182 HB3 0.03 0.02 0.11 -0.04 2.02 2.13 1augA1 PRO 182 HG2 0.02 0.10 -0.02 -0.04 2.03 2.09 1augA1 PRO 182 HG3 0.03 0.01 -0.01 -0.04 2.03 2.02 1augA1 PRO 182 HD2 0.07 0.07 0.15 -0.04 3.68 3.94 1augA1 PRO 182 HD3 0.06 0.10 0.19 -0.04 3.65 3.96 1augA1 SER 183 H 0.04 0.33 0.22 -0.55 8.46 8.50 1augA1 SER 183 HA 0.10 0.12 0.46 -0.75 4.49 4.42 1augA1 SER 183 HB2 0.08 -0.09 -0.44 -0.04 3.95 3.46 1augA1 SER 183 HB3 0.10 0.09 -0.54 -0.04 3.93 3.54 1augA1 LEU 184 H 0.06 0.61 0.23 -0.55 8.37 8.72 1augA1 LEU 184 HA 0.00 0.15 0.65 -0.75 4.35 4.41 1augA1 LEU 184 HB2 0.04 -0.00 -0.02 -0.04 1.64 1.61 1augA1 LEU 184 HB3 0.04 -0.03 0.01 -0.04 1.64 1.62 1augA1 LEU 184 HG -0.00 0.04 -0.28 -0.04 1.64 1.36 1augA1 LEU 184 HD13 0.00 0.01 -0.13 -0.04 0.93 0.77 1augA1 LEU 184 HD23 -0.09 0.02 0.12 -0.04 0.89 0.90 1augA1 SER 185 H 0.11 0.19 0.14 -0.55 8.46 8.35 1augA1 SER 185 HA 0.06 0.09 0.61 -0.75 4.49 4.49 1augA1 SER 185 HB2 0.06 -0.06 0.10 -0.04 3.95 4.01 1augA1 SER 185 HB3 0.10 0.13 0.13 -0.04 3.93 4.26 1augA1 LEU 186 H 0.04 0.17 0.20 -0.55 8.37 8.23 1augA1 LEU 186 HA 0.03 0.12 0.27 -0.75 4.35 4.02 1augA1 LEU 186 HB2 0.02 -0.02 0.14 -0.04 1.64 1.74 1augA1 LEU 186 HB3 -0.00 0.03 0.08 -0.04 1.64 1.71 1augA1 LEU 186 HG -0.03 0.05 -0.09 -0.04 1.64 1.53 1augA1 LEU 186 HD13 0.00 -0.02 -0.04 -0.04 0.93 0.84 1augA1 LEU 186 HD23 -0.02 0.01 -0.08 -0.04 0.89 0.76 1augA1 ASP 187 H -0.00 0.07 -0.22 -0.55 8.40 7.70 1augA1 ASP 187 HA -0.05 0.14 0.36 -0.75 4.63 4.32 1augA1 ASP 187 HB2 -0.14 -0.03 0.05 -0.04 2.71 2.55 1augA1 ASP 187 HB3 -0.14 0.10 -0.01 -0.04 2.70 2.61 1augA1 HIS 188 H 0.06 0.09 -0.24 -0.55 8.41 7.77 1augA1 HIS 188 HA -0.01 0.15 0.46 -0.75 4.63 4.48 1augA1 HIS 188 HB2 0.00 -0.03 0.14 -0.04 3.26 3.33 1augA1 HIS 188 HB3 0.00 0.07 -0.01 -0.04 3.20 3.22 1augA1 HIS 188 HD2 -0.00 0.09 -0.00 -0.04 6.97 7.01 1augA1 HIS 188 HE1 0.00 0.00 0.03 -0.04 7.75 7.74 1augA1 ILE 189 H 0.08 0.42 -0.22 -0.55 8.25 7.98 1augA1 ILE 189 HA 0.04 0.06 0.33 -0.75 4.18 3.85 1augA1 ILE 189 HB 0.03 0.04 0.03 -0.04 1.89 1.95 1augA1 ILE 189 HG12 0.04 -0.00 -0.11 -0.04 1.49 1.38 1augA1 ILE 189 HG13 0.06 0.03 -0.18 -0.04 1.21 1.08 1augA1 ILE 189 HG23 0.01 -0.01 -0.20 -0.04 0.93 0.70 1augA1 ILE 189 HD13 0.05 -0.01 -0.27 -0.04 0.88 0.60 1augA1 THR 190 H -0.01 0.54 -0.11 -0.55 8.28 8.15 1augA1 THR 190 HA -0.04 0.01 0.19 -0.75 4.39 3.80 1augA1 THR 190 HB -0.06 0.09 0.06 -0.04 4.32 4.38 1augA1 THR 190 HG23 -0.05 0.10 0.09 -0.04 1.22 1.31 1augA1 LYS 191 H -0.02 0.41 -0.30 -0.55 8.42 7.96 1augA1 LYS 191 HA -0.03 0.04 0.38 -0.75 4.32 3.95 1augA1 LYS 191 HB2 -0.05 0.06 0.12 -0.04 1.87 1.97 1augA1 LYS 191 HB3 -0.00 0.10 0.12 -0.04 1.79 1.97 1augA1 LYS 191 HG2 -0.00 -0.00 -0.14 -0.04 1.46 1.28 1augA1 LYS 191 HG3 -0.02 -0.04 0.04 -0.04 1.46 1.40 1augA1 LYS 191 HD2 -0.05 -0.04 -0.01 -0.04 1.69 1.54 1augA1 LYS 191 HD3 -0.00 0.03 -0.01 -0.04 1.68 1.66 1augA1 LYS 191 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 1augA1 LYS 191 HE3 -0.02 -0.04 -0.01 -0.04 2.99 2.89 1augA1 ALA 192 H 0.01 0.53 -0.19 -0.55 8.40 8.21 1augA1 ALA 192 HA 0.01 0.04 0.43 -0.75 4.34 4.06 1augA1 ALA 192 HB3 0.01 0.03 0.08 -0.04 1.41 1.49 1augA1 LEU 193 H -0.02 0.55 -0.21 -0.55 8.37 8.15 1augA1 LEU 193 HA -0.04 -0.02 0.33 -0.75 4.35 3.87 1augA1 LEU 193 HB2 -0.04 0.16 0.09 -0.04 1.64 1.81 1augA1 LEU 193 HB3 -0.05 0.04 -0.11 -0.04 1.64 1.48 1augA1 LEU 193 HG -0.07 -0.01 -0.09 -0.04 1.64 1.43 1augA1 LEU 193 HD13 -0.04 -0.00 -0.13 -0.04 0.93 0.71 1augA1 LEU 193 HD23 -0.04 -0.01 -0.20 -0.04 0.89 0.60 1augA1 LYS 194 H -0.03 0.55 -0.19 -0.55 8.42 8.20 1augA1 LYS 194 HA -0.04 0.04 0.37 -0.75 4.32 3.93 1augA1 LYS 194 HB2 -0.04 0.07 0.07 -0.04 1.87 1.94 1augA1 LYS 194 HB3 -0.03 0.08 0.08 -0.04 1.79 1.89 1augA1 LYS 194 HG2 -0.03 -0.05 -0.06 -0.04 1.46 1.28 1augA1 LYS 194 HG3 -0.04 0.02 -0.04 -0.04 1.46 1.36 1augA1 LYS 194 HD2 -0.03 -0.01 -0.07 -0.04 1.69 1.55 1augA1 LYS 194 HD3 -0.03 -0.00 -0.05 -0.04 1.68 1.56 1augA1 LYS 194 HE2 -0.02 0.09 -0.21 -0.04 2.99 2.81 1augA1 LYS 194 HE3 -0.02 -0.05 -0.21 -0.04 2.99 2.68 1augA1 ILE 195 H -0.02 0.53 -0.20 -0.55 8.25 8.02 1augA1 ILE 195 HA -0.01 0.02 0.40 -0.75 4.18 3.84 1augA1 ILE 195 HB -0.00 0.14 0.12 -0.04 1.89 2.11 1augA1 ILE 195 HG12 -0.00 -0.06 -0.01 -0.04 1.49 1.38 1augA1 ILE 195 HG13 -0.01 0.17 0.08 -0.04 1.21 1.41 1augA1 ILE 195 HG23 0.00 -0.01 -0.22 -0.04 0.93 0.66 1augA1 ILE 195 HD13 0.01 -0.00 -0.07 -0.04 0.88 0.77 1augA1 ALA 196 H -0.02 0.54 -0.27 -0.55 8.40 8.11 1augA1 ALA 196 HA -0.01 -0.03 0.32 -0.75 4.34 3.87 1augA1 ALA 196 HB3 -0.03 0.04 0.02 -0.04 1.41 1.40 1augA1 ALA 197 H -0.03 0.55 -0.17 -0.55 8.40 8.20 1augA1 ALA 197 HA -0.03 -0.00 0.27 -0.75 4.34 3.82 1augA1 ALA 197 HB3 -0.04 0.04 0.00 -0.04 1.41 1.38 1augA1 VAL 198 H -0.02 0.53 -0.22 -0.55 8.24 7.99 1augA1 VAL 198 HA -0.02 0.07 0.43 -0.75 4.13 3.86 1augA1 VAL 198 HB -0.01 0.05 0.11 -0.04 2.12 2.23 1augA1 VAL 198 HG13 -0.01 -0.02 -0.13 -0.04 0.97 0.77 1augA1 VAL 198 HG23 -0.02 0.05 -0.03 -0.04 0.95 0.90 1augA1 THR 199 H 0.01 0.66 -0.09 -0.55 8.28 8.31 1augA1 THR 199 HA 0.11 -0.00 0.39 -0.75 4.39 4.14 1augA1 THR 199 HB 0.03 0.05 0.08 -0.04 4.32 4.44 1augA1 THR 199 HG23 0.06 -0.02 -0.21 -0.04 1.22 1.01 1augA1 ALA 200 H 0.01 0.52 -0.25 -0.55 8.40 8.14 1augA1 ALA 200 HA 0.04 0.12 0.46 -0.75 4.34 4.20 1augA1 ALA 200 HB3 -0.00 -0.01 0.01 -0.04 1.41 1.36 1augA1 ALA 201 H -0.00 0.43 -0.23 -0.55 8.40 8.05 1augA1 ALA 201 HA -0.01 0.03 0.40 -0.75 4.34 4.01 1augA1 ALA 201 HB3 -0.02 0.00 0.02 -0.04 1.41 1.37 1augA1 VAL 202 H -0.03 0.40 -0.26 -0.55 8.24 7.80 1augA1 VAL 202 HA -0.12 0.17 0.76 -0.75 4.13 4.18 1augA1 VAL 202 HB -0.26 0.03 0.02 -0.04 2.12 1.87 1augA1 VAL 202 HG13 -0.38 -0.04 0.00 -0.04 0.97 0.51 1augA1 VAL 202 HG23 -0.07 0.04 0.00 -0.04 0.95 0.88 1augA1 HIS 203 H 0.03 0.44 -0.14 -0.55 8.41 8.20 1augA1 HIS 203 HA -0.00 0.15 1.24 -0.75 4.63 5.26 1augA1 HIS 203 HB2 -0.01 0.03 0.11 -0.04 3.26 3.35 1augA1 HIS 203 HB3 -0.00 0.06 0.01 -0.04 3.20 3.22 1augA1 HIS 203 HD2 -0.00 -0.05 0.02 -0.04 6.97 6.90 1augA1 HIS 203 HE1 -0.01 -0.05 -0.05 -0.04 7.75 7.60 1augA1 GLU 204 H 0.06 0.14 0.11 -0.55 8.60 8.37 1augA1 GLU 204 HA 0.04 0.22 0.71 -0.75 4.29 4.51 1augA1 GLU 204 HB2 0.03 -0.08 0.08 -0.04 2.09 2.07 1augA1 GLU 204 HB3 0.03 0.01 0.08 -0.04 1.99 2.07 1augA1 ASP 205 H 0.08 0.02 0.05 -0.55 8.40 8.00 1augA1 ASP 205 HA 0.01 0.07 0.64 -0.75 4.63 4.60 1augA1 ASP 205 HB2 0.01 0.06 0.07 -0.04 2.71 2.80 1augA1 ASP 205 HB3 0.03 -0.02 0.09 -0.04 2.70 2.76 1augA1 ASP 206 H -0.01 0.14 0.18 -0.55 8.40 8.16 1augA1 ASP 206 HA -0.05 0.14 0.82 -0.75 4.63 4.79 1augA1 ASP 206 HB2 -0.02 0.12 0.12 -0.04 2.71 2.89 1augA1 ASP 206 HB3 -0.03 0.08 0.04 -0.04 2.70 2.74 1augA1 ILE 207 H -0.05 -0.03 0.09 -0.55 8.25 7.70 1augA1 ILE 207 HA -0.04 0.19 0.63 -0.75 4.18 4.21 1augA1 ILE 207 HB -0.08 0.04 -0.01 -0.04 1.89 1.80 1augA1 ILE 207 HG12 -0.05 0.03 -0.04 -0.04 1.49 1.40 1augA1 ILE 207 HG13 -0.03 -0.06 0.02 -0.04 1.21 1.10 1augA1 ILE 207 HG23 -0.04 -0.03 -0.27 -0.04 0.93 0.54 1augA1 ILE 207 HD13 -0.04 0.03 -0.00 -0.04 0.88 0.82 1augA1 GLU 208 H -0.02 0.21 0.04 -0.55 8.60 8.28 1augA1 THR 209 H -0.01 0.08 0.01 -0.55 8.28 7.81 1augA1 THR 209 HA -0.01 0.28 1.13 -0.75 4.39 5.05 1augA1 THR 209 HB 0.00 0.03 -0.03 -0.04 4.32 4.28 1augA1 THR 209 HG23 -0.01 0.00 -0.17 -0.04 1.22 1.00 1augA1 GLY 210 H 0.02 0.21 0.04 -0.55 8.43 8.15 1augA1 GLY 210 HA2 0.01 0.15 0.27 -0.51 4.01 3.93 1augA1 GLY 210 HA3 0.02 0.10 0.19 -0.51 4.01 3.81