============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. HIS 3 0.900 -45.569 7.576 -7.670 -99.200 -91.000 TRP 12 1.040 -37.325 4.979 -3.665 -99.200 -91.000 TRP6 12 1.020 -35.138 5.550 -2.886 -99.200 -91.000 HIS 15 0.900 -28.061 9.554 -11.565 -99.200 -91.000 PHE 18 1.000 -23.633 7.066 -4.210 -99.200 -91.000 TRP 26 1.040 -16.951 5.548 -4.415 -99.200 -91.000 TRP6 26 1.020 -14.782 5.351 -5.410 -99.200 -91.000 HIS 28 0.900 -13.016 -4.495 -0.889 -99.200 -91.000 TYR 40 0.840 -8.488 -5.424 1.914 -99.200 -91.000 TYR 44 0.840 6.745 -7.581 5.852 -99.200 -91.000 PHE 59 1.000 6.054 7.706 -13.623 -99.200 -91.000 PHE 105 1.000 10.062 -14.068 11.397 -99.200 -91.000 HIS 133 0.900 -1.586 1.681 17.826 -99.200 -91.000 HIS 134 0.900 2.959 0.284 11.653 -99.200 -91.000 PHE 140 1.000 6.473 7.528 -2.189 -99.200 -91.000 TYR 151 0.840 4.534 -9.451 -6.823 -99.200 -91.000 TYR 154 0.840 3.431 -1.365 4.107 -99.200 -91.000 HIS 166 0.900 7.068 -3.352 6.420 -99.200 -91.000 PHE 186 1.000 -0.668 6.401 3.495 -99.200 -91.000 PHE 190 1.000 1.199 11.387 8.686 -99.200 -91.000 TYR 193 0.840 1.286 19.938 8.140 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1shcA1 GLY 13 HA2 0.16 -0.03 0.14 -0.51 4.01 3.77 1shcA1 GLY 13 HA3 0.10 -0.01 0.20 -0.51 4.01 3.79 1shcA1 SER 14 H 0.05 0.16 0.10 -0.55 8.46 8.22 1shcA1 SER 14 HA -0.34 0.14 0.88 -0.75 4.49 4.42 1shcA1 SER 14 HB2 -0.04 -0.00 0.12 -0.04 3.95 3.99 1shcA1 SER 14 HB3 -0.09 -0.09 -0.02 -0.04 3.93 3.69 1shcA1 HIS 15 H -0.45 0.03 0.14 -0.55 8.41 7.59 1shcA1 HIS 15 HA -0.01 0.06 0.37 -0.75 4.63 4.30 1shcA1 HIS 15 HB2 0.01 -0.00 -0.05 -0.04 3.26 3.18 1shcA1 HIS 15 HB3 0.00 0.16 0.13 -0.04 3.20 3.45 1shcA1 HIS 15 HD2 0.04 0.02 -0.09 -0.04 6.97 6.89 1shcA1 HIS 15 HE1 0.01 0.02 -0.19 -0.04 7.75 7.54 1shcA1 MET 16 H -0.39 0.12 0.13 -0.55 8.47 7.78 1shcA1 MET 16 HA 0.13 0.09 0.41 -0.75 4.52 4.40 1shcA1 MET 16 HB2 -0.11 -0.03 0.22 -0.04 2.15 2.18 1shcA1 MET 16 HB3 0.11 0.09 0.07 -0.04 2.03 2.26 1shcA1 MET 16 HG2 0.24 0.01 0.03 -0.04 2.63 2.88 1shcA1 MET 16 HG3 0.29 -0.04 0.05 -0.04 2.56 2.82 1shcA1 MET 16 HE3 0.16 0.02 0.02 -0.04 2.10 2.26 1shcA1 GLY 17 H -0.20 0.13 0.06 -0.55 8.43 7.88 1shcA1 GLY 17 HA2 -0.04 0.21 0.84 -0.51 4.01 4.51 1shcA1 GLY 17 HA3 -0.13 0.08 0.35 -0.51 4.01 3.80 1shcA1 GLN 18 H -0.12 -0.03 -0.42 -0.55 8.47 7.35 1shcA1 GLN 18 HA -0.11 -0.03 0.21 -0.75 4.36 3.66 1shcA1 GLN 18 HB2 -0.06 -0.12 0.11 -0.04 2.15 2.04 1shcA1 GLN 18 HB3 -0.05 0.04 -0.12 -0.04 2.02 1.86 1shcA1 GLN 18 HG2 -0.08 0.24 -0.20 -0.04 2.40 2.32 1shcA1 GLN 18 HG3 -0.04 -0.07 -0.09 -0.04 2.39 2.15 1shcA1 GLN 18 HE21 -0.02 -0.03 -0.15 -0.04 6.97 6.73 1shcA1 GLN 18 HE22 -0.01 0.05 -0.13 -0.04 7.69 7.56 1shcA1 LEU 19 H -0.08 0.03 0.09 -0.55 8.37 7.87 1shcA1 LEU 19 HA -0.08 -0.00 0.34 -0.75 4.35 3.86 1shcA1 LEU 19 HB2 -0.13 0.35 -0.52 -0.04 1.64 1.30 1shcA1 LEU 19 HB3 -0.13 -0.25 0.07 -0.04 1.64 1.29 1shcA1 LEU 19 HG -0.06 -0.07 0.07 -0.04 1.64 1.54 1shcA1 LEU 19 HD13 -0.05 0.00 0.01 -0.04 0.93 0.85 1shcA1 LEU 19 HD23 -0.06 0.04 -0.05 -0.04 0.89 0.78 1shcA1 GLY 20 H -0.09 0.05 0.16 -0.55 8.43 8.00 1shcA1 GLY 20 HA2 -0.13 0.28 0.86 -0.51 4.01 4.51 1shcA1 GLY 20 HA3 -0.08 0.04 0.28 -0.51 4.01 3.74 1shcA1 GLY 21 H -0.12 -0.00 0.09 -0.55 8.43 7.85 1shcA1 GLY 21 HA2 -0.16 0.20 0.71 -0.51 4.01 4.25 1shcA1 GLY 21 HA3 -0.10 0.04 0.37 -0.51 4.01 3.81 1shcA1 GLU 22 H -0.32 0.08 -0.74 -0.55 8.60 7.08 1shcA1 GLU 22 HA -0.90 0.12 0.41 -0.75 4.29 3.17 1shcA1 GLU 22 HB2 -0.44 -0.01 0.15 -0.04 2.09 1.75 1shcA1 GLU 22 HB3 -0.28 0.13 -0.04 -0.04 1.99 1.76 1shcA1 GLU 22 HG2 -0.27 0.03 -0.29 -0.04 2.34 1.77 1shcA1 GLU 22 HG3 -0.19 0.21 -0.13 -0.04 2.34 2.19 1shcA1 GLU 23 H -0.49 0.14 -0.18 -0.55 8.60 7.54 1shcA1 GLU 23 HA -0.59 0.07 0.81 -0.75 4.29 3.83 1shcA1 GLU 23 HB2 -0.28 0.25 -0.13 -0.04 2.09 1.89 1shcA1 GLU 23 HB3 -0.23 0.05 0.02 -0.04 1.99 1.79 1shcA1 GLU 23 HG2 -0.25 0.20 0.12 -0.04 2.34 2.37 1shcA1 GLU 23 HG3 -0.31 -0.06 0.19 -0.04 2.34 2.13 1shcA1 TRP 24 H -1.21 0.11 -0.40 -0.55 7.97 5.92 1shcA1 TRP 24 HA -0.04 0.03 0.23 -0.75 4.62 4.08 1shcA1 TRP 24 HB2 -0.02 0.09 -0.03 -0.04 3.23 3.23 1shcA1 TRP 24 HB3 -0.01 0.00 0.11 -0.04 3.23 3.29 1shcA1 TRP 24 HD1 -0.01 -0.01 -0.12 -0.04 7.22 7.04 1shcA1 TRP 24 HE1 -0.00 0.01 -0.06 -0.04 10.20 10.11 1shcA1 TRP 24 HE3 -0.03 0.00 -0.03 -0.04 7.59 7.49 1shcA1 TRP 24 HZ2 0.00 0.02 -0.02 -0.04 7.44 7.39 1shcA1 TRP 24 HZ3 -0.00 -0.03 -0.31 -0.04 7.13 6.75 1shcA1 TRP 24 HH2 0.01 0.16 -0.11 -0.04 7.19 7.21 1shcA1 THR 25 H -0.03 -0.02 -0.45 -0.55 8.28 7.23 1shcA1 THR 25 HA 0.04 0.08 0.51 -0.75 4.39 4.27 1shcA1 THR 25 HB 0.02 0.17 -0.05 -0.04 4.32 4.42 1shcA1 THR 25 HG23 -0.09 -0.03 -0.05 -0.04 1.22 1.01 1shcA1 ARG 26 H -0.01 0.21 0.06 -0.55 8.46 8.16 1shcA1 ARG 26 HA -0.06 0.14 0.70 -0.75 4.34 4.36 1shcA1 ARG 26 HB2 -0.48 -0.03 0.12 -0.04 1.90 1.47 1shcA1 ARG 26 HB3 -0.17 0.09 0.07 -0.04 1.80 1.76 1shcA1 ARG 26 HG2 -0.21 0.05 -0.06 -0.04 1.67 1.40 1shcA1 ARG 26 HG3 -0.12 -0.38 -0.35 -0.04 1.67 0.78 1shcA1 ARG 26 HD2 -0.10 0.08 -0.10 -0.04 3.22 3.06 1shcA1 ARG 26 HD3 -0.20 0.22 -0.11 -0.04 3.22 3.08 1shcA1 HIS 27 H -0.29 0.06 0.10 -0.55 8.41 7.73 1shcA1 HIS 27 HA -0.02 0.07 0.40 -0.75 4.63 4.33 1shcA1 HIS 27 HB2 -0.04 -0.16 0.14 -0.04 3.26 3.16 1shcA1 HIS 27 HB3 -0.03 0.01 0.10 -0.04 3.20 3.24 1shcA1 HIS 27 HD2 -0.03 -0.01 0.04 -0.04 6.97 6.92 1shcA1 HIS 27 HE1 -0.11 0.02 -0.13 -0.04 7.75 7.48 1shcA1 GLY 28 H 0.14 0.02 0.07 -0.55 8.43 8.11 1shcA1 GLY 28 HA2 -0.01 0.15 0.33 -0.51 4.01 3.98 1shcA1 GLY 28 HA3 0.01 -0.11 0.40 -0.51 4.01 3.81 1shcA1 SER 29 H -0.12 0.04 0.11 -0.55 8.46 7.95 1shcA1 SER 29 HA -0.90 -0.02 0.33 -0.75 4.49 3.15 1shcA1 SER 29 HB2 -0.17 0.27 0.20 -0.04 3.95 4.21 1shcA1 SER 29 HB3 -0.41 -0.01 0.12 -0.04 3.93 3.59 1shcA1 PHE 30 H -0.16 -0.03 -0.01 -0.55 8.34 7.58 1shcA1 PHE 30 HA 0.06 -0.02 0.33 -0.75 4.62 4.24 1shcA1 PHE 30 HB2 0.09 -0.01 0.04 -0.04 3.15 3.23 1shcA1 PHE 30 HB3 0.08 0.06 0.05 -0.04 3.06 3.21 1shcA1 PHE 30 HD2 0.09 0.04 0.02 -0.04 7.28 7.39 1shcA1 PHE 30 HE2 0.14 0.02 0.02 -0.04 7.38 7.52 1shcA1 PHE 30 HZ 0.18 -0.00 0.01 -0.04 7.32 7.47 1shcA1 VAL 31 H 0.47 0.20 0.25 -0.55 8.24 8.61 1shcA1 VAL 31 HA 0.19 0.08 0.43 -0.75 4.13 4.06 1shcA1 VAL 31 HB 0.32 0.05 0.33 -0.04 2.12 2.78 1shcA1 VAL 31 HG13 0.04 -0.05 -0.09 -0.04 0.97 0.83 1shcA1 VAL 31 HG23 -0.07 0.02 -0.36 -0.04 0.95 0.50 1shcA1 ASN 32 H 0.26 0.39 -0.50 -0.55 8.53 8.13 1shcA1 ASN 32 HA 0.26 0.04 0.32 -0.75 4.76 4.63 1shcA1 ASN 32 HB2 0.05 -0.02 0.01 -0.04 2.88 2.88 1shcA1 ASN 32 HB3 -0.01 -0.02 -0.10 -0.04 2.79 2.63 1shcA1 ASN 32 HD21 -0.13 0.04 0.00 -0.04 7.03 6.90 1shcA1 ASN 32 HD22 -0.92 -0.02 -0.00 -0.04 7.74 6.76 1shcA1 LYS 33 H 0.22 -0.02 -0.60 -0.55 8.42 7.46 1shcA1 LYS 33 HA 0.11 0.27 0.84 -0.75 4.32 4.78 1shcA1 LYS 33 HB2 0.04 -0.14 -0.07 -0.04 1.87 1.66 1shcA1 LYS 33 HB3 0.05 0.08 -0.09 -0.04 1.79 1.79 1shcA1 LYS 33 HG2 0.14 -0.03 -0.18 -0.04 1.46 1.35 1shcA1 LYS 33 HG3 0.03 -0.07 -0.20 -0.04 1.46 1.18 1shcA1 LYS 33 HD2 0.05 0.05 -0.16 -0.04 1.69 1.59 1shcA1 LYS 33 HD3 0.07 -0.01 -0.50 -0.04 1.68 1.21 1shcA1 LYS 33 HE2 0.08 0.06 -0.10 -0.04 2.99 3.00 1shcA1 LYS 33 HE3 0.21 -0.12 -0.17 -0.04 2.99 2.87 1shcA1 PRO 34 HA 0.10 0.16 0.47 -0.51 4.44 4.66 1shcA1 PRO 34 HB2 0.03 0.04 -0.02 -0.04 2.28 2.29 1shcA1 PRO 34 HB3 0.06 0.05 0.08 -0.04 2.02 2.17 1shcA1 PRO 34 HG2 0.02 -0.02 0.09 -0.04 2.03 2.08 1shcA1 PRO 34 HG3 0.04 0.08 0.08 -0.04 2.03 2.18 1shcA1 PRO 34 HD2 0.04 0.03 0.20 -0.04 3.68 3.91 1shcA1 PRO 34 HD3 0.07 0.24 0.18 -0.04 3.65 4.11 1shcA1 THR 35 H 0.00 0.06 -0.10 -0.55 8.28 7.69 1shcA1 THR 35 HA -0.06 0.12 0.35 -0.75 4.39 4.05 1shcA1 THR 35 HB -0.09 -0.05 0.10 -0.04 4.32 4.24 1shcA1 THR 35 HG23 -0.03 0.04 0.03 -0.04 1.22 1.22 1shcA1 ARG 36 H -0.21 0.01 -0.01 -0.55 8.46 7.70 1shcA1 ARG 36 HA -2.04 0.08 0.24 -0.75 4.34 1.87 1shcA1 ARG 36 HB2 -0.62 -0.13 -0.05 -0.04 1.90 1.06 1shcA1 ARG 36 HB3 -0.72 0.33 0.19 -0.04 1.80 1.55 1shcA1 ARG 36 HG2 -0.19 -0.25 -0.29 -0.04 1.67 0.89 1shcA1 ARG 36 HG3 -0.10 -0.03 -0.28 -0.04 1.67 1.22 1shcA1 ARG 36 HD2 -0.15 0.12 -0.39 -0.04 3.22 2.76 1shcA1 ARG 36 HD3 -0.16 -0.01 -0.18 -0.04 3.22 2.83 1shcA1 GLY 37 H -0.13 0.09 0.02 -0.55 8.43 7.87 1shcA1 GLY 37 HA2 0.02 0.03 0.39 -0.51 4.01 3.94 1shcA1 GLY 37 HA3 0.02 0.15 0.69 -0.51 4.01 4.36 1shcA1 TRP 38 H 0.13 0.32 -0.16 -0.55 7.97 7.72 1shcA1 TRP 38 HA 0.03 -0.01 0.29 -0.75 4.62 4.18 1shcA1 TRP 38 HB2 -0.07 -0.02 -0.59 -0.04 3.23 2.51 1shcA1 TRP 38 HB3 -0.03 -0.07 0.15 -0.04 3.23 3.23 1shcA1 TRP 38 HD1 -0.02 0.00 -0.11 -0.04 7.22 7.05 1shcA1 TRP 38 HE1 0.10 0.03 -0.02 -0.04 10.20 10.28 1shcA1 TRP 38 HE3 -0.03 -0.14 0.08 -0.04 7.59 7.46 1shcA1 TRP 38 HZ2 0.03 0.03 -0.01 -0.04 7.44 7.45 1shcA1 TRP 38 HZ3 -0.03 -0.02 0.01 -0.04 7.13 7.05 1shcA1 TRP 38 HH2 -0.00 0.01 -0.01 -0.04 7.19 7.16 1shcA1 LEU 39 H 0.40 0.03 0.14 -0.55 8.37 8.40 1shcA1 LEU 39 HA -0.00 0.12 0.41 -0.75 4.35 4.12 1shcA1 LEU 39 HB2 0.16 -0.03 0.14 -0.04 1.64 1.86 1shcA1 LEU 39 HB3 -0.19 -0.07 0.21 -0.04 1.64 1.55 1shcA1 LEU 39 HG -0.18 -0.01 0.08 -0.04 1.64 1.48 1shcA1 LEU 39 HD13 -0.05 0.01 0.04 -0.04 0.93 0.88 1shcA1 LEU 39 HD23 -0.10 0.02 0.04 -0.04 0.89 0.81 1shcA1 HIS 40 H -0.21 0.10 0.17 -0.55 8.41 7.93 1shcA1 HIS 40 HA 0.08 0.17 0.53 -0.75 4.63 4.66 1shcA1 HIS 40 HB2 0.08 0.04 0.07 -0.04 3.26 3.41 1shcA1 HIS 40 HB3 0.07 0.04 0.11 -0.04 3.20 3.37 1shcA1 HIS 40 HD2 0.06 0.01 0.07 -0.04 6.97 7.06 1shcA1 HIS 40 HE1 -0.04 0.03 -0.03 -0.04 7.75 7.66 1shcA1 PRO 41 HA 0.33 0.10 0.38 -0.51 4.44 4.75 1shcA1 PRO 41 HB2 0.05 0.03 -0.12 -0.04 2.28 2.19 1shcA1 PRO 41 HB3 0.15 0.06 0.03 -0.04 2.02 2.21 1shcA1 PRO 41 HG2 -0.15 0.03 0.10 -0.04 2.03 1.98 1shcA1 PRO 41 HG3 -0.22 0.04 -0.05 -0.04 2.03 1.76 1shcA1 PRO 41 HD2 -0.14 0.01 -0.08 -0.04 3.68 3.44 1shcA1 PRO 41 HD3 -1.30 0.01 0.19 -0.04 3.65 2.51 1shcA1 ASN 42 H 0.09 0.10 -0.34 -0.55 8.53 7.83 1shcA1 ASN 42 HA 0.00 0.14 0.51 -0.75 4.76 4.66 1shcA1 ASN 42 HB2 -0.06 0.01 -0.02 -0.04 2.88 2.77 1shcA1 ASN 42 HB3 0.10 0.02 0.01 -0.04 2.79 2.88 1shcA1 ASN 42 HD21 0.01 0.13 -0.43 -0.04 7.03 6.70 1shcA1 ASN 42 HD22 -0.11 -0.00 -0.24 -0.04 7.74 7.35 1shcA1 ASP 43 H 0.10 0.39 -0.11 -0.55 8.40 8.23 1shcA1 ASP 43 HA 0.03 -0.01 0.36 -0.75 4.63 4.26 1shcA1 ASP 43 HB2 0.10 0.46 0.19 -0.04 2.71 3.41 1shcA1 ASP 43 HB3 0.09 -0.04 0.04 -0.04 2.70 2.74 1shcA1 LYS 44 H 0.08 0.35 -0.49 -0.55 8.42 7.81 1shcA1 LYS 44 HA 0.02 0.08 0.55 -0.75 4.32 4.22 1shcA1 LYS 44 HB2 0.08 0.25 0.11 -0.04 1.87 2.27 1shcA1 LYS 44 HB3 0.02 -0.07 -0.09 -0.04 1.79 1.61 1shcA1 LYS 44 HG2 -0.04 0.14 -0.47 -0.04 1.46 1.05 1shcA1 LYS 44 HG3 -0.01 -0.08 -0.05 -0.04 1.46 1.29 1shcA1 LYS 44 HD2 0.01 0.00 -0.06 -0.04 1.69 1.60 1shcA1 LYS 44 HD3 0.05 0.01 -0.03 -0.04 1.68 1.67 1shcA1 LYS 44 HE2 -0.06 -0.07 -0.03 -0.04 2.99 2.78 1shcA1 LYS 44 HE3 -0.04 0.05 -0.05 -0.04 2.99 2.92 1shcA1 VAL 45 H 0.04 0.26 -0.23 -0.55 8.24 7.75 1shcA1 VAL 45 HA 0.01 0.10 0.34 -0.75 4.13 3.82 1shcA1 VAL 45 HB 0.01 0.02 0.23 -0.04 2.12 2.33 1shcA1 VAL 45 HG13 -0.00 -0.04 -0.32 -0.04 0.97 0.57 1shcA1 VAL 45 HG23 0.03 -0.03 -0.02 -0.04 0.95 0.89 1shcA1 MET 46 H -0.00 0.35 -0.39 -0.55 8.47 7.88 1shcA1 MET 46 HA -0.01 0.05 0.52 -0.75 4.52 4.33 1shcA1 MET 46 HB2 -0.02 0.05 0.05 -0.04 2.15 2.18 1shcA1 MET 46 HB3 -0.02 -0.03 -0.02 -0.04 2.03 1.92 1shcA1 MET 46 HG2 -0.03 -0.03 -0.11 -0.04 2.63 2.42 1shcA1 MET 46 HG3 -0.05 -0.06 -0.05 -0.04 2.56 2.36 1shcA1 MET 46 HE3 -0.03 0.00 -0.05 -0.04 2.10 1.98 1shcA1 GLY 47 H 0.00 0.02 -0.41 -0.55 8.43 7.49 1shcA1 GLY 47 HA2 -0.00 0.01 0.45 -0.51 4.01 3.95 1shcA1 GLY 47 HA3 -0.00 -0.05 0.45 -0.51 4.01 3.89 1shcA1 PRO 48 HA -0.01 0.08 0.47 -0.51 4.44 4.46 1shcA1 PRO 48 HB2 -0.03 0.07 -0.01 -0.04 2.28 2.27 1shcA1 PRO 48 HB3 -0.02 -0.03 0.10 -0.04 2.02 2.03 1shcA1 PRO 48 HG2 -0.02 0.08 0.03 -0.04 2.03 2.07 1shcA1 PRO 48 HG3 -0.02 -0.01 0.06 -0.04 2.03 2.02 1shcA1 PRO 48 HD2 -0.01 0.05 0.23 -0.04 3.68 3.91 1shcA1 PRO 48 HD3 -0.01 0.08 0.19 -0.04 3.65 3.87 1shcA1 GLY 49 H -0.02 -0.00 -0.22 -0.55 8.43 7.64 1shcA1 GLY 49 HA2 -0.02 0.09 0.22 -0.51 4.01 3.79 1shcA1 GLY 49 HA3 -0.04 0.13 0.71 -0.51 4.01 4.31 1shcA1 VAL 50 H -0.04 0.29 0.04 -0.55 8.24 7.98 1shcA1 VAL 50 HA -0.14 0.04 0.35 -0.75 4.13 3.62 1shcA1 VAL 50 HB -0.73 -0.06 0.09 -0.04 2.12 1.38 1shcA1 VAL 50 HG13 0.20 -0.01 0.02 -0.04 0.97 1.14 1shcA1 VAL 50 HG23 0.01 0.00 0.14 -0.04 0.95 1.06 1shcA1 SER 51 H -0.62 0.07 0.01 -0.55 8.46 7.37 1shcA1 SER 51 HA -0.31 0.14 0.26 -0.75 4.49 3.82 1shcA1 SER 51 HB2 -0.12 -0.03 -0.01 -0.04 3.95 3.75 1shcA1 SER 51 HB3 -0.14 0.21 -0.10 -0.04 3.93 3.86 1shcA1 TYR 52 H -0.43 0.39 0.08 -0.55 8.29 7.78 1shcA1 TYR 52 HA -0.02 0.21 0.80 -0.75 4.56 4.78 1shcA1 TYR 52 HB2 0.01 -0.07 0.07 -0.04 3.06 3.02 1shcA1 TYR 52 HB3 0.00 0.24 0.18 -0.04 2.98 3.36 1shcA1 TYR 52 HD2 -0.03 0.08 0.01 -0.04 7.15 7.17 1shcA1 TYR 52 HE2 -0.01 -0.02 -0.04 -0.04 6.85 6.74 1shcA1 LEU 53 H 0.16 0.53 0.22 -0.55 8.37 8.74 1shcA1 LEU 53 HA 0.06 0.13 0.95 -0.75 4.35 4.73 1shcA1 LEU 53 HB2 0.05 -0.01 0.09 -0.04 1.64 1.73 1shcA1 LEU 53 HB3 0.04 -0.01 0.03 -0.04 1.64 1.66 1shcA1 LEU 53 HG 0.02 0.01 -0.08 -0.04 1.64 1.55 1shcA1 LEU 53 HD13 0.01 0.03 -0.30 -0.04 0.93 0.64 1shcA1 LEU 53 HD23 0.02 -0.01 -0.07 -0.04 0.89 0.78 1shcA1 VAL 54 H 0.08 0.43 0.23 -0.55 8.24 8.43 1shcA1 VAL 54 HA 0.07 0.47 0.85 -0.75 4.13 4.76 1shcA1 VAL 54 HB 0.08 -0.12 -0.16 -0.04 2.12 1.88 1shcA1 VAL 54 HG13 0.10 0.01 -0.06 -0.04 0.97 0.98 1shcA1 VAL 54 HG23 0.13 0.02 -0.30 -0.04 0.95 0.76 1shcA1 ARG 55 H 0.05 0.50 0.20 -0.55 8.46 8.67 1shcA1 ARG 55 HA 0.08 -0.04 0.56 -0.75 4.34 4.18 1shcA1 ARG 55 HB2 0.04 -0.03 -0.02 -0.04 1.90 1.84 1shcA1 ARG 55 HB3 0.03 0.08 0.12 -0.04 1.80 1.99 1shcA1 ARG 55 HG2 0.01 -0.10 -0.06 -0.04 1.67 1.48 1shcA1 ARG 55 HG3 0.02 0.09 -0.31 -0.04 1.67 1.43 1shcA1 ARG 55 HD2 -0.01 0.05 -0.05 -0.04 3.22 3.17 1shcA1 ARG 55 HD3 0.01 -0.00 -0.02 -0.04 3.22 3.16 1shcA1 TYR 56 H 0.18 0.39 0.05 -0.55 8.29 8.35 1shcA1 TYR 56 HA 0.05 0.10 0.56 -0.75 4.56 4.52 1shcA1 TYR 56 HB2 0.04 0.08 0.14 -0.04 3.06 3.29 1shcA1 TYR 56 HB3 0.01 -0.04 0.12 -0.04 2.98 3.03 1shcA1 TYR 56 HD2 0.05 -0.01 -0.05 -0.04 7.15 7.10 1shcA1 TYR 56 HE2 -0.12 -0.14 -0.14 -0.04 6.85 6.41 1shcA1 MET 57 H -0.81 0.44 0.26 -0.55 8.47 7.81 1shcA1 MET 57 HA -0.17 -0.09 0.99 -0.75 4.52 4.49 1shcA1 MET 57 HB2 -0.16 -0.04 -0.11 -0.04 2.15 1.80 1shcA1 MET 57 HB3 -0.22 -0.01 0.19 -0.04 2.03 1.95 1shcA1 MET 57 HG2 -0.12 0.03 -0.06 -0.04 2.63 2.43 1shcA1 MET 57 HG3 -0.10 -0.05 0.03 -0.04 2.56 2.39 1shcA1 MET 57 HE3 -0.14 -0.02 -0.22 -0.04 2.10 1.68 1shcA1 GLY 58 H -0.35 0.28 -0.01 -0.55 8.43 7.81 1shcA1 GLY 58 HA2 -0.06 -0.10 0.34 -0.51 4.01 3.67 1shcA1 GLY 58 HA3 -0.15 0.12 0.41 -0.51 4.01 3.88 1shcA1 CYS 59 H -0.06 0.38 0.32 -0.55 8.50 8.59 1shcA1 CYS 59 HA -0.16 0.18 0.89 -0.75 4.58 4.73 1shcA1 CYS 59 HB2 0.03 -0.03 -0.08 -0.04 2.97 2.84 1shcA1 CYS 59 HB3 -0.15 0.04 -0.04 -0.04 2.97 2.78 1shcA1 VAL 60 H -0.02 0.55 0.20 -0.55 8.24 8.42 1shcA1 VAL 60 HA -0.01 0.04 1.12 -0.75 4.13 4.52 1shcA1 VAL 60 HB -0.00 0.02 -0.08 -0.04 2.12 2.01 1shcA1 VAL 60 HG13 -0.03 0.00 -0.12 -0.04 0.97 0.78 1shcA1 VAL 60 HG23 0.01 0.05 0.03 -0.04 0.95 1.00 1shcA1 GLU 61 H 0.01 0.44 0.33 -0.55 8.60 8.84 1shcA1 GLU 61 HA 0.03 0.21 0.95 -0.75 4.29 4.73 1shcA1 GLU 61 HB2 0.02 -0.02 0.06 -0.04 2.09 2.10 1shcA1 GLU 61 HB3 0.02 0.07 0.04 -0.04 1.99 2.09 1shcA1 GLU 61 HG2 0.04 0.00 -0.23 -0.04 2.34 2.12 1shcA1 GLU 61 HG3 0.03 0.01 -0.03 -0.04 2.34 2.31 1shcA1 VAL 62 H 0.02 0.50 0.21 -0.55 8.24 8.42 1shcA1 VAL 62 HA 0.01 0.07 0.58 -0.75 4.13 4.04 1shcA1 VAL 62 HB 0.01 0.05 -0.04 -0.04 2.12 2.09 1shcA1 VAL 62 HG13 0.00 -0.06 -0.06 -0.04 0.97 0.81 1shcA1 VAL 62 HG23 0.02 0.08 -0.25 -0.04 0.95 0.76 1shcA1 LEU 63 H 0.00 0.09 0.08 -0.55 8.37 8.00 1shcA1 LEU 63 HA 0.00 0.18 0.78 -0.75 4.35 4.56 1shcA1 LEU 63 HB2 0.00 0.24 0.17 -0.04 1.64 2.01 1shcA1 LEU 63 HB3 0.00 -0.05 0.23 -0.04 1.64 1.79 1shcA1 LEU 63 HG 0.01 0.16 -0.27 -0.04 1.64 1.50 1shcA1 LEU 63 HD13 0.00 -0.00 -0.02 -0.04 0.93 0.86 1shcA1 LEU 63 HD23 0.01 -0.01 0.06 -0.04 0.89 0.91 1shcA1 GLN 64 H -0.00 0.00 0.05 -0.55 8.47 7.98 1shcA1 GLN 64 HA -0.01 0.24 0.89 -0.75 4.36 4.73 1shcA1 GLN 64 HB2 -0.02 -0.01 0.21 -0.04 2.15 2.30 1shcA1 GLN 64 HB3 -0.01 -0.22 0.09 -0.04 2.02 1.85 1shcA1 GLN 64 HG2 -0.02 -0.06 -0.03 -0.04 2.40 2.25 1shcA1 GLN 64 HG3 -0.04 0.22 -0.21 -0.04 2.39 2.32 1shcA1 GLN 64 HE21 -0.08 0.04 -0.14 -0.04 6.97 6.76 1shcA1 GLN 64 HE22 -0.05 -0.02 -0.11 -0.04 7.69 7.47 1shcA1 SER 65 H -0.02 0.05 0.14 -0.55 8.46 8.09 1shcA1 SER 65 HA -0.01 0.10 0.36 -0.75 4.49 4.18 1shcA1 SER 65 HB2 -0.02 -0.05 0.15 -0.04 3.95 3.99 1shcA1 SER 65 HB3 -0.03 0.11 0.04 -0.04 3.93 4.01 1shcA1 MET 66 H -0.02 0.16 0.13 -0.55 8.47 8.19 1shcA1 MET 66 HA -0.06 0.17 0.76 -0.75 4.52 4.64 1shcA1 MET 66 HB2 -0.01 0.02 -0.10 -0.04 2.15 2.03 1shcA1 MET 66 HB3 -0.00 0.05 -0.03 -0.04 2.03 2.00 1shcA1 MET 66 HG2 0.02 0.06 -0.02 -0.04 2.63 2.65 1shcA1 MET 66 HG3 -0.00 -0.14 0.10 -0.04 2.56 2.48 1shcA1 MET 66 HE3 -0.05 -0.02 -0.03 -0.04 2.10 1.95 1shcA1 ARG 67 H -0.05 0.16 0.10 -0.55 8.46 8.11 1shcA1 ARG 67 HA -0.03 0.06 0.35 -0.75 4.34 3.96 1shcA1 ARG 67 HB2 -0.01 0.13 -0.23 -0.04 1.90 1.75 1shcA1 ARG 67 HB3 -0.00 -0.02 0.22 -0.04 1.80 1.96 1shcA1 ARG 67 HG2 0.02 0.02 0.02 -0.04 1.67 1.69 1shcA1 ARG 67 HG3 0.03 0.04 0.07 -0.04 1.67 1.76 1shcA1 ARG 67 HD2 0.01 -0.10 -0.14 -0.04 3.22 2.94 1shcA1 ARG 67 HD3 0.00 0.01 -0.11 -0.04 3.22 3.08 1shcA1 ALA 68 H -0.25 0.17 -0.05 -0.55 8.40 7.73 1shcA1 ALA 68 HA -0.06 0.13 0.70 -0.75 4.34 4.35 1shcA1 ALA 68 HB3 -0.10 0.02 -0.24 -0.04 1.41 1.05 1shcA1 LEU 69 H -0.04 0.07 0.05 -0.55 8.37 7.90 1shcA1 LEU 69 HA -0.09 0.28 0.94 -0.75 4.35 4.73 1shcA1 LEU 69 HB2 0.08 0.09 -0.08 -0.04 1.64 1.69 1shcA1 LEU 69 HB3 0.05 -0.15 0.15 -0.04 1.64 1.64 1shcA1 LEU 69 HG 0.11 0.04 -0.06 -0.04 1.64 1.69 1shcA1 LEU 69 HD13 0.08 -0.03 -0.42 -0.04 0.93 0.52 1shcA1 LEU 69 HD23 0.14 0.03 -0.07 -0.04 0.89 0.95 1shcA1 ASP 70 H 0.03 0.10 0.11 -0.55 8.40 8.10 1shcA1 ASP 70 HA 0.06 0.00 0.46 -0.75 4.63 4.40 1shcA1 ASP 70 HB2 -0.00 -0.00 0.19 -0.04 2.71 2.86 1shcA1 ASP 70 HB3 0.02 -0.05 0.11 -0.04 2.70 2.74 1shcA1 PHE 71 H 0.21 0.17 0.15 -0.55 8.34 8.31 1shcA1 PHE 71 HA 0.04 0.17 0.44 -0.75 4.62 4.51 1shcA1 PHE 71 HB2 0.02 -0.01 0.14 -0.04 3.15 3.26 1shcA1 PHE 71 HB3 0.02 0.05 -0.01 -0.04 3.06 3.07 1shcA1 PHE 71 HD2 0.02 -0.01 0.00 -0.04 7.28 7.25 1shcA1 PHE 71 HE2 0.02 0.02 0.01 -0.04 7.38 7.39 1shcA1 PHE 71 HZ 0.02 0.01 0.01 -0.04 7.32 7.32 1shcA1 ASN 72 H 0.14 -0.03 -0.08 -0.55 8.53 8.01 1shcA1 ASN 72 HA 0.11 0.26 0.82 -0.75 4.76 5.20 1shcA1 ASN 72 HB2 0.08 -0.06 0.11 -0.04 2.88 2.97 1shcA1 ASN 72 HB3 0.05 0.07 -0.06 -0.04 2.79 2.82 1shcA1 ASN 72 HD21 0.04 0.00 -0.01 -0.04 7.03 7.02 1shcA1 ASN 72 HD22 0.04 0.05 -0.01 -0.04 7.74 7.78 1shcA1 THR 73 H 0.05 -0.03 -0.02 -0.55 8.28 7.72 1shcA1 THR 73 HA 0.02 0.16 0.47 -0.75 4.39 4.29 1shcA1 THR 73 HB -0.00 0.10 -0.04 -0.04 4.32 4.34 1shcA1 THR 73 HG23 0.00 0.03 0.03 -0.04 1.22 1.24 1shcA1 ARG 74 H 0.00 0.23 -0.35 -0.55 8.46 7.79 1shcA1 ARG 74 HA -0.01 0.06 0.49 -0.75 4.34 4.13 1shcA1 ARG 74 HB2 -0.03 0.35 0.20 -0.04 1.90 2.38 1shcA1 ARG 74 HB3 -0.07 0.07 0.12 -0.04 1.80 1.88 1shcA1 ARG 74 HG2 -0.03 -0.07 -0.18 -0.04 1.67 1.34 1shcA1 ARG 74 HG3 0.03 -0.10 0.04 -0.04 1.67 1.60 1shcA1 ARG 74 HD2 0.11 0.03 0.01 -0.04 3.22 3.33 1shcA1 ARG 74 HD3 0.12 0.04 -0.01 -0.04 3.22 3.33 1shcA1 THR 75 H 0.00 0.16 -0.44 -0.55 8.28 7.45 1shcA1 THR 75 HA 0.00 0.05 0.55 -0.75 4.39 4.24 1shcA1 THR 75 HB 0.03 0.04 0.03 -0.04 4.32 4.37 1shcA1 THR 75 HG23 -0.01 -0.03 0.05 -0.04 1.22 1.18 1shcA1 GLN 76 H 0.02 0.28 -0.27 -0.55 8.47 7.95 1shcA1 GLN 76 HA 0.02 0.12 0.50 -0.75 4.36 4.25 1shcA1 GLN 76 HB2 0.02 -0.04 0.19 -0.04 2.15 2.27 1shcA1 GLN 76 HB3 0.01 0.15 0.01 -0.04 2.02 2.15 1shcA1 GLN 76 HG2 0.02 -0.02 0.01 -0.04 2.40 2.38 1shcA1 GLN 76 HG3 0.03 -0.03 0.03 -0.04 2.39 2.38 1shcA1 GLN 76 HE21 0.02 0.00 -0.01 -0.04 6.97 6.94 1shcA1 GLN 76 HE22 0.02 -0.08 -0.05 -0.04 7.69 7.54 1shcA1 VAL 77 H 0.01 0.40 -0.06 -0.55 8.24 8.04 1shcA1 VAL 77 HA 0.01 0.12 0.54 -0.75 4.13 4.04 1shcA1 VAL 77 HB 0.00 0.02 0.16 -0.04 2.12 2.26 1shcA1 VAL 77 HG13 -0.00 -0.02 -0.01 -0.04 0.97 0.91 1shcA1 VAL 77 HG23 0.00 -0.03 0.01 -0.04 0.95 0.90 1shcA1 THR 78 H 0.01 0.33 -0.23 -0.55 8.28 7.85 1shcA1 THR 78 HA 0.03 -0.00 0.41 -0.75 4.39 4.07 1shcA1 THR 78 HB 0.02 0.08 0.18 -0.04 4.32 4.56 1shcA1 THR 78 HG23 0.05 -0.02 -0.12 -0.04 1.22 1.09 1shcA1 ARG 79 H 0.02 0.30 -0.35 -0.55 8.46 7.88 1shcA1 ARG 79 HA 0.03 0.07 0.41 -0.75 4.34 4.10 1shcA1 ARG 79 HB2 0.02 -0.03 0.06 -0.04 1.90 1.91 1shcA1 ARG 79 HB3 0.02 0.05 0.18 -0.04 1.80 2.01 1shcA1 ARG 79 HG2 0.02 0.02 0.09 -0.04 1.67 1.75 1shcA1 ARG 79 HG3 0.02 -0.03 -0.35 -0.04 1.67 1.27 1shcA1 ARG 79 HD2 0.02 -0.04 -0.02 -0.04 3.22 3.14 1shcA1 ARG 79 HD3 0.02 -0.12 -0.04 -0.04 3.22 3.04 1shcA1 GLU 80 H 0.02 0.22 -0.58 -0.55 8.60 7.71 1shcA1 GLU 80 HA 0.01 0.10 0.41 -0.75 4.29 4.07 1shcA1 GLU 80 HB2 0.01 0.16 0.14 -0.04 2.09 2.36 1shcA1 GLU 80 HB3 0.01 -0.03 0.23 -0.04 1.99 2.16 1shcA1 GLU 80 HG2 0.01 -0.02 -0.04 -0.04 2.34 2.24 1shcA1 GLU 80 HG3 0.01 -0.08 -0.30 -0.04 2.34 1.93 1shcA1 ALA 81 H 0.01 0.50 -0.04 -0.55 8.40 8.33 1shcA1 ALA 81 HA 0.01 0.01 0.39 -0.75 4.34 4.00 1shcA1 ALA 81 HB3 0.01 -0.00 0.05 -0.04 1.41 1.43 1shcA1 ILE 82 H 0.03 0.46 -0.19 -0.55 8.25 8.00 1shcA1 ILE 82 HA 0.02 -0.04 0.29 -0.75 4.18 3.69 1shcA1 ILE 82 HB 0.05 0.23 0.11 -0.04 1.89 2.24 1shcA1 ILE 82 HG12 0.07 -0.07 -0.05 -0.04 1.49 1.40 1shcA1 ILE 82 HG13 0.04 -0.08 -0.00 -0.04 1.21 1.13 1shcA1 ILE 82 HG23 0.10 -0.02 -0.13 -0.04 0.93 0.85 1shcA1 ILE 82 HD13 0.07 -0.02 -0.20 -0.04 0.88 0.68 1shcA1 SER 83 H 0.02 0.30 -0.95 -0.55 8.46 7.28 1shcA1 SER 83 HA 0.03 0.01 0.50 -0.75 4.49 4.28 1shcA1 SER 83 HB2 0.02 -0.06 0.10 -0.04 3.95 3.98 1shcA1 SER 83 HB3 0.02 0.26 0.31 -0.04 3.93 4.47 1shcA1 LEU 84 H 0.01 0.49 0.04 -0.55 8.37 8.36 1shcA1 LEU 84 HA -0.00 -0.00 0.48 -0.75 4.35 4.08 1shcA1 LEU 84 HB2 -0.00 0.09 0.22 -0.04 1.64 1.91 1shcA1 LEU 84 HB3 -0.01 -0.05 0.01 -0.04 1.64 1.55 1shcA1 LEU 84 HG -0.00 0.02 0.10 -0.04 1.64 1.71 1shcA1 LEU 84 HD13 -0.00 -0.01 0.03 -0.04 0.93 0.91 1shcA1 LEU 84 HD23 -0.01 -0.01 0.07 -0.04 0.89 0.91 1shcA1 VAL 85 H -0.01 0.36 -0.49 -0.55 8.24 7.56 1shcA1 VAL 85 HA -0.03 0.05 0.52 -0.75 4.13 3.92 1shcA1 VAL 85 HB -0.04 0.01 0.05 -0.04 2.12 2.10 1shcA1 VAL 85 HG13 -0.08 -0.00 -0.09 -0.04 0.97 0.75 1shcA1 VAL 85 HG23 -0.03 -0.04 -0.14 -0.04 0.95 0.71 1shcA1 CYS 86 H -0.01 0.44 -0.00 -0.55 8.50 8.38 1shcA1 CYS 86 HA -0.05 -0.06 0.26 -0.75 4.58 3.98 1shcA1 CYS 86 HB2 0.03 0.14 0.10 -0.04 2.97 3.20 1shcA1 CYS 86 HB3 0.01 -0.10 -0.01 -0.04 2.97 2.82 1shcA1 GLU 87 H -0.01 0.10 -0.84 -0.55 8.60 7.31 1shcA1 GLU 87 HA -0.00 0.27 0.85 -0.75 4.29 4.65 1shcA1 GLU 87 HB2 0.00 0.01 0.17 -0.04 2.09 2.23 1shcA1 GLU 87 HB3 0.00 -0.12 -0.02 -0.04 1.99 1.81 1shcA1 GLU 87 HG2 0.01 0.21 -0.26 -0.04 2.34 2.26 1shcA1 GLU 87 HG3 0.01 0.08 -0.00 -0.04 2.34 2.39 1shcA1 ALA 88 H -0.01 0.16 0.07 -0.55 8.40 8.07 1shcA1 ALA 88 HA -0.01 -0.07 0.41 -0.75 4.34 3.91 1shcA1 ALA 88 HB3 -0.01 -0.05 0.20 -0.04 1.41 1.50 1shcA1 VAL 89 H -0.03 0.33 -0.24 -0.55 8.24 7.76 1shcA1 VAL 89 HA -0.03 0.14 0.96 -0.75 4.13 4.44 1shcA1 VAL 89 HB -0.04 -0.10 -0.01 -0.04 2.12 1.94 1shcA1 VAL 89 HG13 -0.05 -0.03 0.10 -0.04 0.97 0.96 1shcA1 VAL 89 HG23 -0.04 -0.02 -0.06 -0.04 0.95 0.79 1shcA1 PRO 90 HA -0.02 0.11 0.32 -0.51 4.44 4.34 1shcA1 PRO 90 HB2 -0.02 -0.02 -0.03 -0.04 2.28 2.18 1shcA1 PRO 90 HB3 -0.01 -0.08 0.11 -0.04 2.02 1.99 1shcA1 PRO 90 HG2 -0.01 -0.05 0.08 -0.04 2.03 2.00 1shcA1 PRO 90 HG3 -0.01 0.09 0.08 -0.04 2.03 2.15 1shcA1 PRO 90 HD2 -0.02 -0.00 0.22 -0.04 3.68 3.84 1shcA1 PRO 90 HD3 -0.02 0.48 -0.15 -0.04 3.65 3.93 1shcA1 GLY 91 H -0.04 0.05 0.15 -0.55 8.43 8.05 1shcA1 GLY 91 HA2 -0.04 -0.02 0.31 -0.51 4.01 3.76 1shcA1 GLY 91 HA3 -0.06 0.17 0.55 -0.51 4.01 4.16 1shcA1 ALA 92 H -0.08 0.17 0.06 -0.55 8.40 8.01 1shcA1 ALA 92 HA -0.27 0.08 0.39 -0.75 4.34 3.79 1shcA1 ALA 92 HB3 -0.17 0.00 0.00 -0.04 1.41 1.20 1shcA1 LYS 93 H -0.01 0.18 -0.06 -0.55 8.42 7.98 1shcA1 LYS 93 HA 0.02 0.16 0.80 -0.75 4.32 4.55 1shcA1 LYS 93 HB2 0.08 -0.07 0.05 -0.04 1.87 1.89 1shcA1 LYS 93 HB3 0.08 0.01 0.16 -0.04 1.79 2.00 1shcA1 LYS 93 HG2 0.01 0.19 0.05 -0.04 1.46 1.67 1shcA1 LYS 93 HG3 0.02 -0.02 -0.06 -0.04 1.46 1.36 1shcA1 LYS 93 HD2 0.03 -0.04 0.02 -0.04 1.69 1.66 1shcA1 LYS 93 HD3 0.04 -0.02 0.01 -0.04 1.68 1.66 1shcA1 LYS 93 HE2 0.02 -0.02 0.01 -0.04 2.99 2.95 1shcA1 LYS 93 HE3 0.01 0.05 0.03 -0.04 2.99 3.05 1shcA1 GLY 94 H 0.04 0.04 -0.01 -0.55 8.43 7.95 1shcA1 GLY 94 HA2 0.04 0.01 0.29 -0.51 4.01 3.84 1shcA1 GLY 94 HA3 0.07 0.27 0.95 -0.51 4.01 4.78 1shcA1 ALA 95 H 0.03 -0.10 0.06 -0.55 8.40 7.85 1shcA1 ALA 95 HA 0.03 0.06 0.21 -0.75 4.34 3.89 1shcA1 ALA 95 HB3 0.08 0.03 -0.06 -0.04 1.41 1.41 1shcA1 THR 96 H 0.02 -0.06 0.12 -0.55 8.28 7.81 1shcA1 THR 96 HA -0.00 0.53 0.77 -0.75 4.39 4.93 1shcA1 THR 96 HB 0.00 0.03 0.06 -0.04 4.32 4.38 1shcA1 THR 96 HG23 -0.01 0.02 0.10 -0.04 1.22 1.29 1shcA1 ARG 97 H 0.01 0.02 -0.02 -0.55 8.46 7.91 1shcA1 ARG 97 HA 0.01 0.06 0.41 -0.75 4.34 4.06 1shcA1 ARG 97 HB2 0.00 0.29 -0.10 -0.04 1.90 2.05 1shcA1 ARG 97 HB3 0.00 -0.06 -0.03 -0.04 1.80 1.67 1shcA1 ARG 97 HG2 0.00 -0.15 0.02 -0.04 1.67 1.50 1shcA1 ARG 97 HG3 0.00 0.05 -0.01 -0.04 1.67 1.67 1shcA1 ARG 97 HD2 0.00 0.02 -0.09 -0.04 3.22 3.12 1shcA1 ARG 97 HD3 0.00 -0.00 -0.28 -0.04 3.22 2.90 1shcA1 ARG 98 H 0.01 0.10 -0.02 -0.55 8.46 8.00 1shcA1 ARG 98 HA 0.01 0.10 0.41 -0.75 4.34 4.11 1shcA1 ARG 98 HB2 0.01 -0.11 -0.48 -0.04 1.90 1.28 1shcA1 ARG 98 HB3 0.01 0.07 0.04 -0.04 1.80 1.88 1shcA1 ARG 98 HG2 0.01 0.06 0.19 -0.04 1.67 1.88 1shcA1 ARG 98 HG3 0.01 -0.05 0.01 -0.04 1.67 1.60 1shcA1 ARG 98 HD2 0.01 -0.02 0.02 -0.04 3.22 3.19 1shcA1 ARG 98 HD3 0.01 0.05 0.11 -0.04 3.22 3.35 1shcA1 ARG 99 H 0.01 0.04 0.05 -0.55 8.46 8.01 1shcA1 ARG 99 HA 0.00 -0.02 0.37 -0.75 4.34 3.94 1shcA1 ARG 99 HB2 0.01 0.16 -0.28 -0.04 1.90 1.74 1shcA1 ARG 99 HB3 0.00 -0.01 0.15 -0.04 1.80 1.91 1shcA1 ARG 99 HG2 0.00 -0.03 0.03 -0.04 1.67 1.63 1shcA1 ARG 99 HG3 0.00 0.01 -0.08 -0.04 1.67 1.56 1shcA1 ARG 99 HD2 0.00 -0.00 -0.01 -0.04 3.22 3.17 1shcA1 ARG 99 HD3 0.00 0.01 0.01 -0.04 3.22 3.20 1shcA1 LYS 100 H 0.01 0.07 -0.08 -0.55 8.42 7.86 1shcA1 LYS 100 HA 0.01 0.20 0.77 -0.75 4.32 4.54 1shcA1 LYS 100 HB2 0.01 -0.06 -0.30 -0.04 1.87 1.49 1shcA1 LYS 100 HB3 0.01 0.02 0.09 -0.04 1.79 1.87 1shcA1 LYS 100 HG2 0.02 0.01 -0.04 -0.04 1.46 1.40 1shcA1 LYS 100 HG3 0.01 0.03 -0.10 -0.04 1.46 1.36 1shcA1 LYS 100 HD2 0.01 0.14 -0.05 -0.04 1.69 1.75 1shcA1 LYS 100 HD3 0.01 -0.03 -0.08 -0.04 1.68 1.55 1shcA1 LYS 100 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.89 1shcA1 LYS 100 HE3 0.01 -0.01 -0.09 -0.04 2.99 2.86 1shcA1 PRO 101 HA 0.01 0.10 0.46 -0.51 4.44 4.49 1shcA1 PRO 101 HB2 0.01 0.04 0.09 -0.04 2.28 2.37 1shcA1 PRO 101 HB3 0.00 0.00 0.07 -0.04 2.02 2.06 1shcA1 PRO 101 HG2 0.01 -0.08 0.08 -0.04 2.03 2.00 1shcA1 PRO 101 HG3 0.00 0.04 0.01 -0.04 2.03 2.04 1shcA1 PRO 101 HD2 0.01 0.26 -0.17 -0.04 3.68 3.74 1shcA1 PRO 101 HD3 0.01 -0.08 -0.35 -0.04 3.65 3.19 1shcA1 CYS 102 H 0.01 -0.01 0.03 -0.55 8.50 7.98 1shcA1 CYS 102 HA 0.01 -0.11 0.35 -0.75 4.58 4.08 1shcA1 CYS 102 HB2 0.01 0.27 0.05 -0.04 2.97 3.25 1shcA1 CYS 102 HB3 0.01 -0.13 0.03 -0.04 2.97 2.84 1shcA1 SER 103 H 0.01 -0.01 0.08 -0.55 8.46 7.99 1shcA1 SER 103 HA 0.01 0.08 0.33 -0.75 4.49 4.15 1shcA1 SER 103 HB2 0.01 -0.02 0.13 -0.04 3.95 4.02 1shcA1 SER 103 HB3 0.01 0.01 0.08 -0.04 3.93 3.98 1shcA1 ARG 104 H 0.01 0.02 -0.02 -0.55 8.46 7.91 1shcA1 ARG 104 HA 0.01 0.15 0.43 -0.75 4.34 4.18 1shcA1 ARG 104 HB2 0.01 -0.01 0.06 -0.04 1.90 1.92 1shcA1 ARG 104 HB3 0.01 0.25 -0.27 -0.04 1.80 1.74 1shcA1 ARG 104 HG2 0.01 -0.00 0.13 -0.04 1.67 1.76 1shcA1 ARG 104 HG3 0.00 0.03 -0.03 -0.04 1.67 1.63 1shcA1 ARG 104 HD2 0.01 -0.07 -0.07 -0.04 3.22 3.05 1shcA1 ARG 104 HD3 0.00 0.01 -0.02 -0.04 3.22 3.18 1shcA1 PRO 105 HA 0.01 -0.00 0.33 -0.51 4.44 4.27 1shcA1 PRO 105 HB2 0.01 -0.00 0.16 -0.04 2.28 2.41 1shcA1 PRO 105 HB3 0.01 0.00 0.07 -0.04 2.02 2.06 1shcA1 PRO 105 HG2 0.02 0.05 0.03 -0.04 2.03 2.08 1shcA1 PRO 105 HG3 0.01 0.02 0.05 -0.04 2.03 2.06 1shcA1 PRO 105 HD2 0.01 0.21 -0.02 -0.04 3.68 3.84 1shcA1 PRO 105 HD3 0.01 -0.01 -0.05 -0.04 3.65 3.56 1shcA1 LEU 106 H 0.01 0.22 0.27 -0.55 8.37 8.32 1shcA1 LEU 106 HA 0.01 -0.09 0.44 -0.75 4.35 3.95 1shcA1 LEU 106 HB2 0.01 0.13 -0.39 -0.04 1.64 1.34 1shcA1 LEU 106 HB3 0.00 -0.05 -0.15 -0.04 1.64 1.39 1shcA1 LEU 106 HG 0.01 -0.00 0.26 -0.04 1.64 1.86 1shcA1 LEU 106 HD13 0.01 -0.09 -0.44 -0.04 0.93 0.37 1shcA1 LEU 106 HD23 0.00 -0.09 0.03 -0.04 0.89 0.79 1shcA1 SER 107 H 0.00 0.04 0.06 -0.55 8.46 8.02 1shcA1 SER 107 HA 0.00 0.26 0.90 -0.75 4.49 4.90 1shcA1 SER 107 HB2 0.00 -0.07 0.13 -0.04 3.95 3.97 1shcA1 SER 107 HB3 0.00 0.06 0.01 -0.04 3.93 3.96 1shcA1 SER 108 H -0.00 0.05 0.02 -0.55 8.46 7.98 1shcA1 SER 108 HA -0.00 0.25 0.80 -0.75 4.49 4.79 1shcA1 SER 108 HB2 -0.00 -0.06 0.13 -0.04 3.95 3.97 1shcA1 SER 108 HB3 -0.00 0.05 0.19 -0.04 3.93 4.12 1shcA1 ILE 109 H -0.00 0.24 -0.30 -0.55 8.25 7.64 1shcA1 ILE 109 HA -0.01 0.11 0.62 -0.75 4.18 4.15 1shcA1 ILE 109 HB -0.01 0.03 0.15 -0.04 1.89 2.02 1shcA1 ILE 109 HG12 -0.00 -0.04 -0.56 -0.04 1.49 0.84 1shcA1 ILE 109 HG13 -0.00 0.01 -0.10 -0.04 1.21 1.08 1shcA1 ILE 109 HG23 -0.01 0.05 0.07 -0.04 0.93 1.00 1shcA1 ILE 109 HD13 -0.00 0.02 0.01 -0.04 0.88 0.86 1shcA1 LEU 110 H -0.00 0.30 0.02 -0.55 8.37 8.15 1shcA1 LEU 110 HA 0.00 0.05 0.32 -0.75 4.35 3.97 1shcA1 LEU 110 HB2 0.00 -0.03 -0.60 -0.04 1.64 0.97 1shcA1 LEU 110 HB3 0.00 0.05 -0.05 -0.04 1.64 1.60 1shcA1 LEU 110 HG 0.01 0.01 0.22 -0.04 1.64 1.84 1shcA1 LEU 110 HD13 0.01 -0.00 0.00 -0.04 0.93 0.89 1shcA1 LEU 110 HD23 0.01 0.01 -0.01 -0.04 0.89 0.85 1shcA1 GLY 111 H 0.00 0.12 0.01 -0.55 8.43 8.02 1shcA1 GLY 111 HA2 0.00 0.10 0.52 -0.51 4.01 4.12 1shcA1 GLY 111 HA3 0.01 0.18 0.27 -0.51 4.01 3.96 1shcA1 ARG 112 H 0.01 0.48 0.23 -0.55 8.46 8.63 1shcA1 ARG 112 HA -0.00 0.01 0.42 -0.75 4.34 4.02 1shcA1 ARG 112 HB2 -0.00 0.04 -0.03 -0.04 1.90 1.86 1shcA1 ARG 112 HB3 0.00 0.22 0.22 -0.04 1.80 2.20 1shcA1 ARG 112 HG2 0.00 -0.03 -0.62 -0.04 1.67 0.98 1shcA1 ARG 112 HG3 0.00 -0.10 -0.05 -0.04 1.67 1.48 1shcA1 ARG 112 HD2 0.01 -0.04 -0.10 -0.04 3.22 3.04 1shcA1 ARG 112 HD3 0.00 0.03 -0.11 -0.04 3.22 3.10 1shcA1 SER 113 H -0.01 0.17 0.13 -0.55 8.46 8.21 1shcA1 SER 113 HA -0.01 -0.01 0.66 -0.75 4.49 4.38 1shcA1 SER 113 HB2 -0.02 0.05 -0.07 -0.04 3.95 3.87 1shcA1 SER 113 HB3 -0.03 0.05 -0.06 -0.04 3.93 3.84 1shcA1 ASN 114 H -0.02 0.32 0.15 -0.55 8.53 8.43 1shcA1 ASN 114 HA -0.02 0.13 0.80 -0.75 4.76 4.92 1shcA1 ASN 114 HB2 0.00 0.03 0.22 -0.04 2.88 3.09 1shcA1 ASN 114 HB3 0.00 -0.09 0.37 -0.04 2.79 3.03 1shcA1 ASN 114 HD21 0.02 0.01 0.01 -0.04 7.03 7.03 1shcA1 ASN 114 HD22 0.01 0.01 -0.01 -0.04 7.74 7.70 1shcA1 LEU 115 H -0.03 0.30 0.00 -0.55 8.37 8.09 1shcA1 LEU 115 HA -0.05 0.13 0.60 -0.75 4.35 4.27 1shcA1 LEU 115 HB2 -0.04 0.02 0.12 -0.04 1.64 1.70 1shcA1 LEU 115 HB3 -0.05 0.05 0.07 -0.04 1.64 1.68 1shcA1 LEU 115 HG -0.04 0.10 -0.07 -0.04 1.64 1.60 1shcA1 LEU 115 HD13 -0.06 -0.04 -0.47 -0.04 0.93 0.32 1shcA1 LEU 115 HD23 -0.03 0.02 -0.15 -0.04 0.89 0.68 1shcA1 LYS 116 H -0.02 0.23 -0.50 -0.55 8.42 7.59 1shcA1 LYS 116 HA -0.12 0.15 0.51 -0.75 4.32 4.10 1shcA1 LYS 116 HB2 -0.01 -0.04 0.02 -0.04 1.87 1.80 1shcA1 LYS 116 HB3 0.02 0.02 -0.07 -0.04 1.79 1.71 1shcA1 LYS 116 HG2 -0.16 0.01 0.01 -0.04 1.46 1.28 1shcA1 LYS 116 HG3 -0.11 0.03 0.05 -0.04 1.46 1.40 1shcA1 LYS 116 HD2 -0.02 -0.00 -0.02 -0.04 1.69 1.61 1shcA1 LYS 116 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.62 1shcA1 LYS 116 HE2 -0.03 0.01 -0.01 -0.04 2.99 2.92 1shcA1 LYS 116 HE3 -0.03 0.01 -0.01 -0.04 2.99 2.92 1shcA1 PHE 117 H 0.07 0.02 -0.23 -0.55 8.34 7.64 1shcA1 PHE 117 HA 0.00 0.27 0.69 -0.75 4.62 4.82 1shcA1 PHE 117 HB2 0.06 -0.10 -0.04 -0.04 3.15 3.02 1shcA1 PHE 117 HB3 0.07 -0.02 0.04 -0.04 3.06 3.11 1shcA1 PHE 117 HD2 0.03 0.00 -0.12 -0.04 7.28 7.15 1shcA1 PHE 117 HE2 0.02 -0.01 -0.04 -0.04 7.38 7.31 1shcA1 PHE 117 HZ 0.02 -0.02 -0.02 -0.04 7.32 7.26 1shcA1 ALA 118 H 0.02 0.26 -0.20 -0.55 8.40 7.94 1shcA1 ALA 118 HA -0.04 -0.06 0.55 -0.75 4.34 4.05 1shcA1 ALA 118 HB3 -0.03 0.04 0.02 -0.04 1.41 1.40 1shcA1 GLY 119 H -0.00 0.28 0.27 -0.55 8.43 8.43 1shcA1 GLY 119 HA2 0.02 -0.02 0.35 -0.51 4.01 3.85 1shcA1 GLY 119 HA3 0.03 0.17 0.83 -0.51 4.01 4.53 1shcA1 MET 120 H 0.07 0.29 0.09 -0.55 8.47 8.37 1shcA1 MET 120 HA 0.03 0.22 0.75 -0.75 4.52 4.77 1shcA1 MET 120 HB2 0.01 0.09 -0.20 -0.04 2.15 2.01 1shcA1 MET 120 HB3 0.14 -0.08 0.12 -0.04 2.03 2.16 1shcA1 MET 120 HG2 -0.02 -0.05 -0.00 -0.04 2.63 2.52 1shcA1 MET 120 HG3 -0.06 0.05 -0.10 -0.04 2.56 2.41 1shcA1 MET 120 HE3 -0.16 -0.02 -0.03 -0.04 2.10 1.85 1shcA1 PRO 121 HA 0.04 0.00 0.28 -0.51 4.44 4.26 1shcA1 PRO 121 HB2 0.01 0.04 -0.05 -0.04 2.28 2.25 1shcA1 PRO 121 HB3 0.02 0.05 -0.02 -0.04 2.02 2.03 1shcA1 PRO 121 HG2 0.02 0.10 0.01 -0.04 2.03 2.12 1shcA1 PRO 121 HG3 0.02 0.04 0.02 -0.04 2.03 2.07 1shcA1 PRO 121 HD2 0.02 0.16 0.03 -0.04 3.68 3.86 1shcA1 PRO 121 HD3 0.04 0.11 -0.24 -0.04 3.65 3.51 1shcA1 ILE 122 H 0.05 0.43 0.17 -0.55 8.25 8.36 1shcA1 ILE 122 HA 0.00 -0.21 0.92 -0.75 4.18 4.13 1shcA1 ILE 122 HB 0.01 0.19 0.01 -0.04 1.89 2.06 1shcA1 ILE 122 HG12 0.10 -0.07 0.26 -0.04 1.49 1.74 1shcA1 ILE 122 HG13 0.07 0.00 0.16 -0.04 1.21 1.40 1shcA1 ILE 122 HG23 -0.01 -0.01 -0.15 -0.04 0.93 0.72 1shcA1 ILE 122 HD13 0.04 -0.03 -0.03 -0.04 0.88 0.81 1shcA1 THR 123 H -0.00 0.18 0.01 -0.55 8.28 7.91 1shcA1 THR 123 HA 0.02 0.24 0.75 -0.75 4.39 4.64 1shcA1 THR 123 HB -0.02 -0.12 0.13 -0.04 4.32 4.27 1shcA1 THR 123 HG23 -0.05 -0.02 -0.17 -0.04 1.22 0.93 1shcA1 LEU 124 H 0.05 0.26 0.01 -0.55 8.37 8.14 1shcA1 LEU 124 HA 0.01 0.15 0.59 -0.75 4.35 4.34 1shcA1 LEU 124 HB2 0.08 0.04 0.00 -0.04 1.64 1.73 1shcA1 LEU 124 HB3 0.23 -0.14 0.13 -0.04 1.64 1.82 1shcA1 LEU 124 HG 0.02 0.15 -0.30 -0.04 1.64 1.46 1shcA1 LEU 124 HD13 -0.06 -0.00 -0.12 -0.04 0.93 0.70 1shcA1 LEU 124 HD23 0.23 -0.04 -0.11 -0.04 0.89 0.93 1shcA1 THR 125 H -0.04 0.52 0.32 -0.55 8.28 8.54 1shcA1 THR 125 HA -0.17 0.17 0.67 -0.75 4.39 4.30 1shcA1 THR 125 HB -0.05 0.10 0.26 -0.04 4.32 4.58 1shcA1 THR 125 HG23 -0.07 -0.02 -0.11 -0.04 1.22 0.98 1shcA1 VAL 126 H -0.12 0.26 -0.06 -0.55 8.24 7.77 1shcA1 VAL 126 HA 0.00 0.13 0.88 -0.75 4.13 4.39 1shcA1 VAL 126 HB 0.03 -0.07 0.05 -0.04 2.12 2.09 1shcA1 VAL 126 HG13 0.04 0.00 -0.22 -0.04 0.97 0.76 1shcA1 VAL 126 HG23 0.06 0.00 -0.28 -0.04 0.95 0.69 1shcA1 SER 127 H 0.00 0.28 -0.10 -0.55 8.46 8.10 1shcA1 SER 127 HA -0.01 0.24 0.87 -0.75 4.49 4.84 1shcA1 SER 127 HB2 -0.01 0.06 0.02 -0.04 3.95 3.98 1shcA1 SER 127 HB3 -0.00 -0.02 -0.12 -0.04 3.93 3.75 1shcA1 THR 128 H -0.00 0.38 0.10 -0.55 8.28 8.21 1shcA1 THR 128 HA 0.01 -0.06 0.39 -0.75 4.39 3.98 1shcA1 THR 128 HB -0.00 -0.05 0.05 -0.04 4.32 4.28 1shcA1 THR 128 HG23 -0.01 0.01 -0.03 -0.04 1.22 1.15 1shcA1 SER 129 H 0.03 0.16 0.38 -0.55 8.46 8.49 1shcA1 SER 129 HA 0.00 0.13 0.39 -0.75 4.49 4.26 1shcA1 SER 129 HB2 0.00 0.05 -0.45 -0.04 3.95 3.51 1shcA1 SER 129 HB3 -0.01 0.02 0.35 -0.04 3.93 4.25 1shcA1 SER 130 H 0.02 0.32 -0.32 -0.55 8.46 7.94 1shcA1 SER 130 HA 0.03 0.10 0.38 -0.75 4.49 4.24 1shcA1 SER 130 HB2 0.00 -0.07 0.05 -0.04 3.95 3.89 1shcA1 SER 130 HB3 0.02 0.06 0.02 -0.04 3.93 4.00 1shcA1 LEU 131 H 0.04 0.26 -0.29 -0.55 8.37 7.83 1shcA1 LEU 131 HA 0.02 0.15 0.70 -0.75 4.35 4.47 1shcA1 LEU 131 HB2 0.07 0.03 0.17 -0.04 1.64 1.87 1shcA1 LEU 131 HB3 0.04 -0.03 0.22 -0.04 1.64 1.83 1shcA1 LEU 131 HG 0.04 -0.07 -0.03 -0.04 1.64 1.54 1shcA1 LEU 131 HD13 0.08 -0.02 -0.04 -0.04 0.93 0.91 1shcA1 LEU 131 HD23 -0.05 0.04 -0.22 -0.04 0.89 0.62 1shcA1 ASN 132 H -0.01 0.51 0.23 -0.55 8.53 8.72 1shcA1 ASN 132 HA 0.01 0.07 0.73 -0.75 4.76 4.82 1shcA1 ASN 132 HB2 -0.05 -0.08 0.04 -0.04 2.88 2.75 1shcA1 ASN 132 HB3 -0.08 0.01 0.05 -0.04 2.79 2.73 1shcA1 ASN 132 HD21 -0.05 -0.09 0.01 -0.04 7.03 6.86 1shcA1 ASN 132 HD22 -0.03 -0.02 0.01 -0.04 7.74 7.67 1shcA1 LEU 133 H 0.02 0.52 0.23 -0.55 8.37 8.60 1shcA1 LEU 133 HA -0.01 0.21 1.12 -0.75 4.35 4.91 1shcA1 LEU 133 HB2 0.04 0.04 0.23 -0.04 1.64 1.91 1shcA1 LEU 133 HB3 0.01 -0.03 0.05 -0.04 1.64 1.63 1shcA1 LEU 133 HG 0.01 -0.03 -0.12 -0.04 1.64 1.46 1shcA1 LEU 133 HD13 -0.02 0.04 -0.44 -0.04 0.93 0.47 1shcA1 LEU 133 HD23 0.00 -0.02 -0.06 -0.04 0.89 0.78 1shcA1 MET 134 H -0.03 0.33 0.19 -0.55 8.47 8.42 1shcA1 MET 134 HA -0.04 -0.03 0.41 -0.75 4.52 4.10 1shcA1 MET 134 HB2 -0.04 0.09 0.18 -0.04 2.15 2.34 1shcA1 MET 134 HB3 -0.03 -0.09 -0.03 -0.04 2.03 1.84 1shcA1 MET 134 HG2 -0.04 0.08 0.16 -0.04 2.63 2.79 1shcA1 MET 134 HG3 -0.05 0.01 0.05 -0.04 2.56 2.53 1shcA1 MET 134 HE3 -0.03 0.01 -0.03 -0.04 2.10 2.01 1shcA1 ALA 135 H -0.04 0.51 0.15 -0.55 8.40 8.48 1shcA1 ALA 135 HA -0.03 0.26 0.97 -0.75 4.34 4.78 1shcA1 ALA 135 HB3 -0.05 -0.07 -0.09 -0.04 1.41 1.15 1shcA1 ALA 136 H -0.01 0.48 0.25 -0.55 8.40 8.57 1shcA1 ALA 136 HA -0.01 0.11 0.61 -0.75 4.34 4.29 1shcA1 ALA 136 HB3 -0.00 0.01 -0.05 -0.04 1.41 1.33 1shcA1 ASP 137 H -0.03 -0.06 -0.59 -0.55 8.40 7.16 1shcA1 ASP 137 HA -0.01 0.26 0.88 -0.75 4.63 5.00 1shcA1 ASP 137 HB2 -0.05 0.03 -0.03 -0.04 2.71 2.62 1shcA1 ASP 137 HB3 -0.08 -0.09 0.07 -0.04 2.70 2.56 1shcA1 CYS 138 H -0.05 0.05 -0.03 -0.55 8.50 7.92 1shcA1 CYS 138 HA -0.01 0.26 0.78 -0.75 4.58 4.86 1shcA1 CYS 138 HB2 -0.05 -0.07 0.04 -0.04 2.97 2.85 1shcA1 CYS 138 HB3 -0.02 0.05 0.16 -0.04 2.97 3.12 1shcA1 LYS 139 H -0.02 0.10 -0.56 -0.55 8.42 7.38 1shcA1 LYS 139 HA -0.02 0.07 0.35 -0.75 4.32 3.97 1shcA1 LYS 139 HB2 -0.01 0.13 -0.26 -0.04 1.87 1.69 1shcA1 LYS 139 HB3 -0.02 -0.02 0.18 -0.04 1.79 1.89 1shcA1 LYS 139 HG2 -0.01 0.01 -0.02 -0.04 1.46 1.40 1shcA1 LYS 139 HG3 -0.01 0.01 -0.12 -0.04 1.46 1.29 1shcA1 LYS 139 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.60 1shcA1 LYS 139 HD3 -0.01 -0.00 0.01 -0.04 1.68 1.63 1shcA1 LYS 139 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.95 1shcA1 LYS 139 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1shcA1 GLN 140 H -0.03 0.33 0.12 -0.55 8.47 8.34 1shcA1 GLN 140 HA -0.03 0.23 0.72 -0.75 4.36 4.52 1shcA1 GLN 140 HB2 -0.05 -0.04 -0.30 -0.04 2.15 1.72 1shcA1 GLN 140 HB3 -0.05 -0.10 0.02 -0.04 2.02 1.85 1shcA1 GLN 140 HG2 -0.04 -0.08 0.09 -0.04 2.40 2.33 1shcA1 GLN 140 HG3 -0.03 0.21 0.07 -0.04 2.39 2.60 1shcA1 GLN 140 HE21 -0.02 0.08 -0.00 -0.04 6.97 6.99 1shcA1 GLN 140 HE22 -0.02 -0.02 -0.02 -0.04 7.69 7.59 1shcA1 ILE 141 H -0.05 0.20 0.02 -0.55 8.25 7.87 1shcA1 ILE 141 HA -0.05 -0.10 0.69 -0.75 4.18 3.97 1shcA1 ILE 141 HB -0.07 -0.04 -0.03 -0.04 1.89 1.72 1shcA1 ILE 141 HG12 -0.05 0.04 0.16 -0.04 1.49 1.59 1shcA1 ILE 141 HG13 -0.05 -0.03 -0.52 -0.04 1.21 0.57 1shcA1 ILE 141 HG23 -0.09 -0.01 -0.45 -0.04 0.93 0.34 1shcA1 ILE 141 HD13 -0.06 0.01 -0.08 -0.04 0.88 0.71 1shcA1 ILE 142 H -0.04 0.34 0.02 -0.55 8.25 8.02 1shcA1 ILE 142 HA -0.04 -0.06 0.48 -0.75 4.18 3.81 1shcA1 ILE 142 HB -0.01 0.35 0.31 -0.04 1.89 2.49 1shcA1 ILE 142 HG12 -0.05 -0.12 -0.01 -0.04 1.49 1.26 1shcA1 ILE 142 HG13 -0.06 0.07 0.02 -0.04 1.21 1.19 1shcA1 ILE 142 HG23 0.06 -0.03 -0.00 -0.04 0.93 0.92 1shcA1 ILE 142 HD13 -0.09 -0.01 0.00 -0.04 0.88 0.75 1shcA1 ALA 143 H -0.09 0.23 0.32 -0.55 8.40 8.31 1shcA1 ALA 143 HA -0.20 -0.04 0.41 -0.75 4.34 3.75 1shcA1 ALA 143 HB3 -0.36 0.02 0.01 -0.04 1.41 1.04 1shcA1 ASN 144 H -0.46 0.13 0.06 -0.55 8.53 7.72 1shcA1 ASN 144 HA -0.20 0.18 0.52 -0.75 4.76 4.51 1shcA1 ASN 144 HB2 -0.31 -0.03 0.02 -0.04 2.88 2.53 1shcA1 ASN 144 HB3 -0.71 0.02 -0.03 -0.04 2.79 2.03 1shcA1 ASN 144 HD21 -0.09 0.03 0.04 -0.04 7.03 6.97 1shcA1 ASN 144 HD22 -0.15 0.03 0.29 -0.04 7.74 7.87 1shcA1 HIS 145 H -0.28 -0.05 -0.41 -0.55 8.41 7.13 1shcA1 HIS 145 HA -0.03 0.17 0.30 -0.75 4.63 4.32 1shcA1 HIS 145 HB2 -0.06 0.01 0.15 -0.04 3.26 3.33 1shcA1 HIS 145 HB3 -0.04 0.16 -0.01 -0.04 3.20 3.26 1shcA1 HIS 145 HD2 -0.04 0.10 -0.12 -0.04 6.97 6.85 1shcA1 HIS 145 HE1 -0.08 0.00 -0.02 -0.04 7.75 7.60 1shcA1 HIS 146 H 0.08 0.34 -0.37 -0.55 8.41 7.92 1shcA1 HIS 146 HA 0.02 -0.04 0.46 -0.75 4.63 4.31 1shcA1 HIS 146 HB2 -0.00 0.24 0.27 -0.04 3.26 3.74 1shcA1 HIS 146 HB3 0.01 -0.02 0.24 -0.04 3.20 3.39 1shcA1 HIS 146 HD2 -0.02 -0.06 0.06 -0.04 6.97 6.90 1shcA1 HIS 146 HE1 -0.01 -0.01 -0.03 -0.04 7.75 7.65 1shcA1 MET 147 H 0.02 0.32 0.14 -0.55 8.47 8.40 1shcA1 MET 147 HA -0.16 0.05 0.36 -0.75 4.52 4.02 1shcA1 MET 147 HB2 -0.01 -0.25 -0.78 -0.04 2.15 1.07 1shcA1 MET 147 HB3 -0.08 0.18 -0.03 -0.04 2.03 2.06 1shcA1 MET 147 HG2 -0.08 0.06 -0.02 -0.04 2.63 2.55 1shcA1 MET 147 HG3 -0.15 0.03 -0.02 -0.04 2.56 2.38 1shcA1 MET 147 HE3 0.21 0.03 -0.16 -0.04 2.10 2.15 1shcA1 GLN 148 H -0.27 -0.06 0.05 -0.55 8.47 7.65 1shcA1 GLN 148 HA -0.74 0.13 0.64 -0.75 4.36 3.63 1shcA1 GLN 148 HB2 -0.15 -0.12 -0.00 -0.04 2.15 1.83 1shcA1 GLN 148 HB3 -0.18 0.03 0.01 -0.04 2.02 1.84 1shcA1 GLN 148 HG2 -0.21 0.02 0.27 -0.04 2.40 2.44 1shcA1 GLN 148 HG3 -0.16 0.05 -0.25 -0.04 2.39 1.99 1shcA1 GLN 148 HE21 -0.16 0.05 0.01 -0.04 6.97 6.83 1shcA1 GLN 148 HE22 -0.13 -0.03 0.01 -0.04 7.69 7.50 1shcA1 SER 149 H -0.16 -0.10 0.15 -0.55 8.46 7.81 1shcA1 SER 149 HA -0.00 0.25 0.90 -0.75 4.49 4.88 1shcA1 SER 149 HB2 0.00 -0.02 0.39 -0.04 3.95 4.28 1shcA1 SER 149 HB3 0.02 0.06 0.03 -0.04 3.93 4.00 1shcA1 ILE 150 H -0.02 0.28 0.30 -0.55 8.25 8.26 1shcA1 ILE 150 HA -0.02 -0.26 0.45 -0.75 4.18 3.60 1shcA1 ILE 150 HB -0.01 0.18 -0.01 -0.04 1.89 2.01 1shcA1 ILE 150 HG12 -0.10 -0.11 -0.08 -0.04 1.49 1.16 1shcA1 ILE 150 HG13 -0.25 0.04 -0.63 -0.04 1.21 0.33 1shcA1 ILE 150 HG23 0.14 0.07 0.03 -0.04 0.93 1.13 1shcA1 ILE 150 HD13 -0.09 0.03 -0.15 -0.04 0.88 0.64 1shcA1 SER 151 H 0.16 0.11 0.10 -0.55 8.46 8.29 1shcA1 SER 151 HA 0.17 0.11 0.42 -0.75 4.49 4.43 1shcA1 SER 151 HB2 0.13 -0.10 -0.09 -0.04 3.95 3.86 1shcA1 SER 151 HB3 0.09 0.06 0.06 -0.04 3.93 4.10 1shcA1 PHE 152 H 0.26 0.53 0.26 -0.55 8.34 8.84 1shcA1 PHE 152 HA 0.16 0.19 0.86 -0.75 4.62 5.07 1shcA1 PHE 152 HB2 0.06 -0.03 -0.14 -0.04 3.15 3.00 1shcA1 PHE 152 HB3 0.07 -0.11 0.02 -0.04 3.06 2.99 1shcA1 PHE 152 HD2 0.06 0.08 0.06 -0.04 7.28 7.44 1shcA1 PHE 152 HE2 0.01 -0.03 0.00 -0.04 7.38 7.32 1shcA1 PHE 152 HZ -0.00 -0.07 0.02 -0.04 7.32 7.22 1shcA1 ALA 153 H -0.40 0.27 0.18 -0.55 8.40 7.90 1shcA1 ALA 153 HA 0.10 0.07 0.97 -0.75 4.34 4.73 1shcA1 ALA 153 HB3 -0.08 0.03 -0.07 -0.04 1.41 1.25 1shcA1 SER 154 H -0.01 0.54 0.35 -0.55 8.46 8.80 1shcA1 SER 154 HA -0.16 0.06 0.37 -0.75 4.49 4.01 1shcA1 SER 154 HB2 -0.12 -0.20 0.16 -0.04 3.95 3.75 1shcA1 SER 154 HB3 -0.28 0.24 -0.06 -0.04 3.93 3.78 1shcA1 GLY 155 H -0.06 0.05 0.08 -0.55 8.43 7.95 1shcA1 GLY 155 HA2 -0.00 -0.01 0.38 -0.51 4.01 3.87 1shcA1 GLY 155 HA3 0.00 0.10 0.94 -0.51 4.01 4.54 1shcA1 GLY 156 H -0.04 0.05 0.02 -0.55 8.43 7.92 1shcA1 GLY 156 HA2 -0.04 0.24 0.83 -0.51 4.01 4.53 1shcA1 GLY 156 HA3 -0.03 -0.07 0.37 -0.51 4.01 3.76 1shcA1 ASP 157 H -0.02 0.07 0.15 -0.55 8.40 8.06 1shcA1 ASP 157 HA -0.02 0.12 0.54 -0.75 4.63 4.51 1shcA1 ASP 157 HB2 0.01 -0.06 0.21 -0.04 2.71 2.83 1shcA1 ASP 157 HB3 0.02 0.03 0.02 -0.04 2.70 2.72 1shcA1 PRO 158 HA -0.01 0.21 0.35 -0.51 4.44 4.48 1shcA1 PRO 158 HB2 -0.08 -0.03 0.09 -0.04 2.28 2.22 1shcA1 PRO 158 HB3 -0.03 0.09 0.09 -0.04 2.02 2.12 1shcA1 PRO 158 HG2 -0.07 -0.02 -0.06 -0.04 2.03 1.84 1shcA1 PRO 158 HG3 -0.07 0.09 0.05 -0.04 2.03 2.05 1shcA1 PRO 158 HD2 -0.02 -0.14 0.14 -0.04 3.68 3.62 1shcA1 PRO 158 HD3 0.02 0.17 0.18 -0.04 3.65 3.97 1shcA1 ASP 159 H -0.03 0.15 0.01 -0.55 8.40 7.99 1shcA1 ASP 159 HA 0.01 0.05 0.28 -0.75 4.63 4.21 1shcA1 ASP 159 HB2 -0.02 -0.06 -0.52 -0.04 2.71 2.07 1shcA1 ASP 159 HB3 0.02 0.01 0.10 -0.04 2.70 2.78 1shcA1 THR 160 H -0.03 0.21 0.22 -0.55 8.28 8.13 1shcA1 THR 160 HA -0.05 0.26 0.80 -0.75 4.39 4.65 1shcA1 THR 160 HB -0.36 -0.06 0.03 -0.04 4.32 3.89 1shcA1 THR 160 HG23 0.18 0.03 -0.32 -0.04 1.22 1.07 1shcA1 ALA 161 H -0.08 0.20 -0.01 -0.55 8.40 7.96 1shcA1 ALA 161 HA -0.08 0.25 0.55 -0.75 4.34 4.31 1shcA1 ALA 161 HB3 -0.08 -0.05 -0.02 -0.04 1.41 1.23 1shcA1 GLU 162 H -0.21 0.01 -0.31 -0.55 8.60 7.55 1shcA1 GLU 162 HA -0.13 -0.02 0.42 -0.75 4.29 3.80 1shcA1 GLU 162 HB2 -0.42 0.25 -0.48 -0.04 2.09 1.40 1shcA1 GLU 162 HB3 -0.92 -0.08 -0.07 -0.04 1.99 0.88 1shcA1 GLU 162 HG2 -0.02 -0.13 0.07 -0.04 2.34 2.21 1shcA1 GLU 162 HG3 -0.09 -0.00 0.23 -0.04 2.34 2.44 1shcA1 TYR 163 H -0.67 0.10 -0.01 -0.55 8.29 7.15 1shcA1 TYR 163 HA 0.02 0.08 0.78 -0.75 4.56 4.68 1shcA1 TYR 163 HB2 0.03 -0.01 0.00 -0.04 3.06 3.04 1shcA1 TYR 163 HB3 0.03 0.26 0.27 -0.04 2.98 3.50 1shcA1 TYR 163 HD2 0.01 0.00 -0.12 -0.04 7.15 7.01 1shcA1 TYR 163 HE2 0.01 0.06 -0.04 -0.04 6.85 6.84 1shcA1 VAL 164 H 0.20 0.56 0.33 -0.55 8.24 8.78 1shcA1 VAL 164 HA 0.07 0.12 1.08 -0.75 4.13 4.65 1shcA1 VAL 164 HB 0.07 0.05 -0.02 -0.04 2.12 2.18 1shcA1 VAL 164 HG13 0.01 0.01 -0.06 -0.04 0.97 0.88 1shcA1 VAL 164 HG23 0.11 0.01 0.03 -0.04 0.95 1.05 1shcA1 ALA 165 H 0.11 0.41 0.30 -0.55 8.40 8.67 1shcA1 ALA 165 HA 0.25 0.46 1.08 -0.75 4.34 5.37 1shcA1 ALA 165 HB3 0.12 -0.04 -0.11 -0.04 1.41 1.33 1shcA1 TYR 166 H 0.23 0.50 0.23 -0.55 8.29 8.70 1shcA1 TYR 166 HA 0.06 0.05 0.91 -0.75 4.56 4.83 1shcA1 TYR 166 HB2 0.05 0.08 0.13 -0.04 3.06 3.28 1shcA1 TYR 166 HB3 0.01 -0.01 -0.09 -0.04 2.98 2.84 1shcA1 TYR 166 HD2 0.04 -0.00 -0.08 -0.04 7.15 7.07 1shcA1 TYR 166 HE2 -0.03 0.01 -0.06 -0.04 6.85 6.74 1shcA1 VAL 167 H 0.15 0.21 0.14 -0.55 8.24 8.19 1shcA1 VAL 167 HA -0.06 0.21 0.58 -0.75 4.13 4.10 1shcA1 VAL 167 HB 0.05 -0.02 -0.25 -0.04 2.12 1.86 1shcA1 VAL 167 HG13 0.13 -0.02 -0.07 -0.04 0.97 0.97 1shcA1 VAL 167 HG23 0.18 0.03 0.05 -0.04 0.95 1.17 1shcA1 ALA 168 H -0.20 0.45 0.34 -0.55 8.40 8.44 1shcA1 ALA 168 HA -0.05 0.07 0.87 -0.75 4.34 4.47 1shcA1 ALA 168 HB3 -0.41 0.03 0.13 -0.04 1.41 1.12 1shcA1 LYS 169 H -0.06 0.14 0.24 -0.55 8.42 8.19 1shcA1 LYS 169 HA 0.02 0.06 0.45 -0.75 4.32 4.09 1shcA1 LYS 169 HB2 0.03 0.16 -0.41 -0.04 1.87 1.60 1shcA1 LYS 169 HB3 0.03 0.06 -0.11 -0.04 1.79 1.73 1shcA1 LYS 169 HG2 0.03 0.10 0.06 -0.04 1.46 1.60 1shcA1 LYS 169 HG3 0.03 -0.07 -0.24 -0.04 1.46 1.15 1shcA1 LYS 169 HD2 0.03 0.22 -0.03 -0.04 1.69 1.88 1shcA1 LYS 169 HD3 0.03 -0.19 -0.68 -0.04 1.68 0.80 1shcA1 LYS 169 HE2 0.03 -0.01 -0.19 -0.04 2.99 2.78 1shcA1 LYS 169 HE3 0.04 0.08 -0.15 -0.04 2.99 2.93 1shcA1 ASP 170 H 0.04 0.15 0.12 -0.55 8.40 8.16 1shcA1 ASP 170 HA 0.03 0.07 0.43 -0.75 4.63 4.41 1shcA1 ASP 170 HB2 0.15 -0.10 -0.42 -0.04 2.71 2.30 1shcA1 ASP 170 HB3 0.07 0.03 0.00 -0.04 2.70 2.76 1shcA1 PRO 171 HA 0.03 0.13 0.49 -0.51 4.44 4.58 1shcA1 PRO 171 HB2 0.04 0.05 -0.00 -0.04 2.28 2.33 1shcA1 PRO 171 HB3 0.04 0.03 0.10 -0.04 2.02 2.16 1shcA1 PRO 171 HG2 0.06 0.03 0.07 -0.04 2.03 2.15 1shcA1 PRO 171 HG3 0.07 0.06 0.05 -0.04 2.03 2.18 1shcA1 PRO 171 HD2 0.06 -0.06 0.19 -0.04 3.68 3.83 1shcA1 PRO 171 HD3 0.09 0.15 0.10 -0.04 3.65 3.94 1shcA1 VAL 172 H 0.04 -0.00 -0.04 -0.55 8.24 7.68 1shcA1 VAL 172 HA 0.02 0.26 0.77 -0.75 4.13 4.43 1shcA1 VAL 172 HB 0.03 -0.04 0.08 -0.04 2.12 2.14 1shcA1 VAL 172 HG13 0.03 0.06 -0.13 -0.04 0.97 0.89 1shcA1 VAL 172 HG23 0.04 -0.00 -0.04 -0.04 0.95 0.91 1shcA1 ASN 173 H 0.02 0.19 0.05 -0.55 8.53 8.25 1shcA1 ASN 173 HA 0.02 0.19 0.66 -0.75 4.76 4.88 1shcA1 ASN 173 HB2 0.01 0.02 0.14 -0.04 2.88 3.01 1shcA1 ASN 173 HB3 0.02 0.03 0.13 -0.04 2.79 2.92 1shcA1 ASN 173 HD21 0.01 0.01 0.03 -0.04 7.03 7.04 1shcA1 ASN 173 HD22 0.01 0.04 -0.00 -0.04 7.74 7.75 1shcA1 GLN 174 H 0.03 0.11 -0.69 -0.55 8.47 7.36 1shcA1 GLN 174 HA 0.02 0.22 0.92 -0.75 4.36 4.76 1shcA1 GLN 174 HB2 0.03 -0.10 0.03 -0.04 2.15 2.07 1shcA1 GLN 174 HB3 0.02 0.09 -0.01 -0.04 2.02 2.07 1shcA1 GLN 174 HG2 0.01 0.13 0.01 -0.04 2.40 2.51 1shcA1 GLN 174 HG3 0.02 -0.07 -0.43 -0.04 2.39 1.86 1shcA1 GLN 174 HE21 0.01 0.01 -0.06 -0.04 6.97 6.90 1shcA1 GLN 174 HE22 0.01 0.00 -0.04 -0.04 7.69 7.63 1shcA1 ARG 175 H 0.02 0.18 0.02 -0.55 8.46 8.13 1shcA1 ARG 175 HA 0.03 0.22 0.37 -0.75 4.34 4.20 1shcA1 ARG 175 HB2 0.04 -0.05 -0.09 -0.04 1.90 1.75 1shcA1 ARG 175 HB3 0.03 0.05 0.01 -0.04 1.80 1.85 1shcA1 ARG 175 HG2 0.02 -0.10 0.11 -0.04 1.67 1.66 1shcA1 ARG 175 HG3 0.01 -0.05 -0.05 -0.04 1.67 1.54 1shcA1 ARG 175 HD2 -0.01 0.16 -0.06 -0.04 3.22 3.27 1shcA1 ARG 175 HD3 0.01 -0.00 -0.02 -0.04 3.22 3.17 1shcA1 ALA 176 H 0.03 0.46 0.23 -0.55 8.40 8.57 1shcA1 ALA 176 HA 0.06 0.23 1.05 -0.75 4.34 4.92 1shcA1 ALA 176 HB3 0.12 -0.01 0.01 -0.04 1.41 1.50 1shcA1 CYS 177 H 0.05 0.34 0.11 -0.55 8.50 8.46 1shcA1 CYS 177 HA 0.04 -0.08 0.32 -0.75 4.58 4.10 1shcA1 CYS 177 HB2 0.06 -0.03 -0.04 -0.04 2.97 2.92 1shcA1 CYS 177 HB3 0.04 0.05 0.07 -0.04 2.97 3.09 1shcA1 HIS 178 H -0.07 0.28 0.04 -0.55 8.41 8.11 1shcA1 HIS 178 HA 0.10 0.12 0.77 -0.75 4.63 4.86 1shcA1 HIS 178 HB2 -1.27 0.27 0.35 -0.04 3.26 2.57 1shcA1 HIS 178 HB3 0.08 -0.02 0.00 -0.04 3.20 3.22 1shcA1 HIS 178 HD2 -0.08 0.17 -0.15 -0.04 6.97 6.86 1shcA1 HIS 178 HE1 -0.25 -0.02 -0.02 -0.04 7.75 7.42 1shcA1 ILE 179 H -0.10 0.34 0.20 -0.55 8.25 8.13 1shcA1 ILE 179 HA 0.12 0.17 0.98 -0.75 4.18 4.69 1shcA1 ILE 179 HB -0.11 0.10 0.12 -0.04 1.89 1.95 1shcA1 ILE 179 HG12 0.03 0.00 -0.07 -0.04 1.49 1.41 1shcA1 ILE 179 HG13 0.06 0.00 -0.16 -0.04 1.21 1.08 1shcA1 ILE 179 HG23 -0.06 -0.01 -0.18 -0.04 0.93 0.64 1shcA1 ILE 179 HD13 -0.01 0.01 -0.17 -0.04 0.88 0.67 1shcA1 LEU 180 H 0.17 0.55 0.32 -0.55 8.37 8.87 1shcA1 LEU 180 HA 0.07 0.23 0.98 -0.75 4.35 4.87 1shcA1 LEU 180 HB2 0.19 -0.09 -0.11 -0.04 1.64 1.58 1shcA1 LEU 180 HB3 0.25 0.11 -0.20 -0.04 1.64 1.75 1shcA1 LEU 180 HG 0.53 -0.06 -0.78 -0.04 1.64 1.28 1shcA1 LEU 180 HD13 0.41 0.05 -0.10 -0.04 0.93 1.25 1shcA1 LEU 180 HD23 0.43 0.01 -0.16 -0.04 0.89 1.12 1shcA1 GLU 181 H 0.02 0.61 0.21 -0.55 8.60 8.90 1shcA1 GLU 181 HA 0.08 0.06 0.84 -0.75 4.29 4.51 1shcA1 GLU 181 HB2 -0.13 0.05 0.02 -0.04 2.09 1.99 1shcA1 GLU 181 HB3 -0.41 -0.03 0.05 -0.04 1.99 1.56 1shcA1 GLU 181 HG2 -0.20 -0.04 -0.52 -0.04 2.34 1.53 1shcA1 GLU 181 HG3 -0.10 0.12 -0.09 -0.04 2.34 2.22 1shcA1 CYS 182 H 0.06 0.11 0.16 -0.55 8.50 8.28 1shcA1 CYS 182 HA 0.04 -0.04 0.41 -0.75 4.58 4.24 1shcA1 CYS 182 HB2 0.00 0.01 -0.09 -0.04 2.97 2.86 1shcA1 CYS 182 HB3 0.02 0.04 0.26 -0.04 2.97 3.26 1shcA1 PRO 183 HA 0.06 0.16 0.26 -0.51 4.44 4.42 1shcA1 PRO 183 HB2 -0.02 -0.00 -0.23 -0.04 2.28 1.99 1shcA1 PRO 183 HB3 0.04 0.06 -0.09 -0.04 2.02 1.99 1shcA1 PRO 183 HG2 0.01 -0.13 -0.02 -0.04 2.03 1.85 1shcA1 PRO 183 HG3 0.04 0.08 0.02 -0.04 2.03 2.12 1shcA1 PRO 183 HD2 0.06 0.06 0.21 -0.04 3.68 3.96 1shcA1 PRO 183 HD3 0.08 0.05 -0.04 -0.04 3.65 3.69 1shcA1 GLU 184 H 0.03 -0.01 -0.11 -0.55 8.60 7.96 1shcA1 GLU 184 HA 0.02 -0.05 0.33 -0.75 4.29 3.84 1shcA1 GLU 184 HB2 0.04 0.12 -0.27 -0.04 2.09 1.94 1shcA1 GLU 184 HB3 0.05 0.08 0.49 -0.04 1.99 2.57 1shcA1 GLU 184 HG2 0.03 -0.01 -0.02 -0.04 2.34 2.29 1shcA1 GLU 184 HG3 0.02 -0.07 0.03 -0.04 2.34 2.28 1shcA1 GLY 185 H 0.00 0.06 0.08 -0.55 8.43 8.02 1shcA1 GLY 185 HA2 -0.01 -0.03 0.35 -0.51 4.01 3.82 1shcA1 GLY 185 HA3 0.00 0.14 0.45 -0.51 4.01 4.09 1shcA1 LEU 186 H -0.05 0.05 -0.09 -0.55 8.37 7.72 1shcA1 LEU 186 HA -0.26 0.15 0.64 -0.75 4.35 4.13 1shcA1 LEU 186 HB2 -0.10 -0.06 -0.21 -0.04 1.64 1.23 1shcA1 LEU 186 HB3 -0.16 0.01 0.01 -0.04 1.64 1.47 1shcA1 LEU 186 HG -0.95 0.03 0.04 -0.04 1.64 0.72 1shcA1 LEU 186 HD13 -0.13 -0.02 -0.72 -0.04 0.93 0.02 1shcA1 LEU 186 HD23 -0.15 -0.00 -0.09 -0.04 0.89 0.61 1shcA1 ALA 187 H -0.06 0.21 0.05 -0.55 8.40 8.06 1shcA1 ALA 187 HA -0.03 0.25 0.36 -0.75 4.34 4.16 1shcA1 ALA 187 HB3 -0.03 0.04 0.03 -0.04 1.41 1.41 1shcA1 GLN 188 H -0.04 0.12 0.31 -0.55 8.47 8.32 1shcA1 GLN 188 HA -0.03 0.10 0.57 -0.75 4.36 4.25 1shcA1 GLN 188 HB2 -0.03 -0.02 0.20 -0.04 2.15 2.26 1shcA1 GLN 188 HB3 -0.02 0.02 0.04 -0.04 2.02 2.02 1shcA1 GLN 188 HG2 -0.02 0.00 0.03 -0.04 2.40 2.37 1shcA1 GLN 188 HG3 -0.03 -0.01 0.08 -0.04 2.39 2.39 1shcA1 GLN 188 HE21 -0.02 0.01 0.02 -0.04 6.97 6.95 1shcA1 GLN 188 HE22 -0.02 0.03 0.02 -0.04 7.69 7.68 1shcA1 ASP 189 H -0.06 0.28 0.15 -0.55 8.40 8.22 1shcA1 ASP 189 HA -0.06 0.03 0.40 -0.75 4.63 4.24 1shcA1 ASP 189 HB2 -0.09 0.10 0.14 -0.04 2.71 2.82 1shcA1 ASP 189 HB3 -0.19 0.04 -0.03 -0.04 2.70 2.48 1shcA1 VAL 190 H -0.14 0.22 -0.59 -0.55 8.24 7.19 1shcA1 VAL 190 HA -0.09 0.07 0.33 -0.75 4.13 3.69 1shcA1 VAL 190 HB -0.30 -0.02 -0.03 -0.04 2.12 1.73 1shcA1 VAL 190 HG13 -0.08 0.00 -0.38 -0.04 0.97 0.47 1shcA1 VAL 190 HG23 -0.03 0.02 -0.14 -0.04 0.95 0.76 1shcA1 ILE 191 H -0.07 0.37 -0.50 -0.55 8.25 7.50 1shcA1 ILE 191 HA -0.11 0.00 0.26 -0.75 4.18 3.58 1shcA1 ILE 191 HB -0.05 0.14 0.15 -0.04 1.89 2.10 1shcA1 ILE 191 HG12 -0.06 0.17 0.03 -0.04 1.49 1.59 1shcA1 ILE 191 HG13 -0.05 -0.08 -0.16 -0.04 1.21 0.87 1shcA1 ILE 191 HG23 -0.08 -0.03 -0.16 -0.04 0.93 0.61 1shcA1 ILE 191 HD13 -0.09 -0.04 -0.27 -0.04 0.88 0.43 1shcA1 SER 192 H -0.03 0.42 -0.42 -0.55 8.46 7.88 1shcA1 SER 192 HA -0.03 0.04 0.37 -0.75 4.49 4.11 1shcA1 SER 192 HB2 0.06 0.00 0.08 -0.04 3.95 4.04 1shcA1 SER 192 HB3 0.03 0.11 0.10 -0.04 3.93 4.12 1shcA1 THR 193 H -0.00 0.37 -0.35 -0.55 8.28 7.75 1shcA1 THR 193 HA 0.03 0.06 0.39 -0.75 4.39 4.11 1shcA1 THR 193 HB 0.11 0.03 -0.03 -0.04 4.32 4.39 1shcA1 THR 193 HG23 0.17 -0.01 0.04 -0.04 1.22 1.38 1shcA1 ILE 194 H -0.04 0.49 -0.02 -0.55 8.25 8.13 1shcA1 ILE 194 HA 0.00 0.02 0.26 -0.75 4.18 3.70 1shcA1 ILE 194 HB -0.26 0.05 -0.02 -0.04 1.89 1.62 1shcA1 ILE 194 HG12 -0.13 0.02 -0.07 -0.04 1.49 1.27 1shcA1 ILE 194 HG13 -0.05 -0.04 -0.00 -0.04 1.21 1.08 1shcA1 ILE 194 HG23 -0.53 -0.01 -0.15 -0.04 0.93 0.21 1shcA1 ILE 194 HD13 -0.14 0.00 -0.18 -0.04 0.88 0.52 1shcA1 GLY 195 H -0.16 0.36 -0.56 -0.55 8.43 7.53 1shcA1 GLY 195 HA2 -0.24 0.02 0.36 -0.51 4.01 3.63 1shcA1 GLY 195 HA3 -0.13 0.04 0.21 -0.51 4.01 3.62 1shcA1 GLN 196 H -0.03 0.36 -0.32 -0.55 8.47 7.93 1shcA1 GLN 196 HA -0.02 0.01 0.34 -0.75 4.36 3.93 1shcA1 GLN 196 HB2 0.00 0.11 0.25 -0.04 2.15 2.47 1shcA1 GLN 196 HB3 -0.02 -0.03 -0.02 -0.04 2.02 1.90 1shcA1 GLN 196 HG2 -0.07 0.07 0.10 -0.04 2.40 2.46 1shcA1 GLN 196 HG3 -0.04 -0.13 -0.06 -0.04 2.39 2.11 1shcA1 GLN 196 HE21 -0.23 -0.02 -0.04 -0.04 6.97 6.64 1shcA1 GLN 196 HE22 -0.28 -0.01 -0.05 -0.04 7.69 7.31 1shcA1 ALA 197 H 0.05 0.41 -0.03 -0.55 8.40 8.28 1shcA1 ALA 197 HA 0.05 -0.08 0.36 -0.75 4.34 3.92 1shcA1 ALA 197 HB3 0.08 -0.00 0.07 -0.04 1.41 1.52 1shcA1 PHE 198 H 0.27 0.24 -1.00 -0.55 8.34 7.30 1shcA1 PHE 198 HA 0.06 -0.07 0.34 -0.75 4.62 4.20 1shcA1 PHE 198 HB2 0.00 0.13 0.24 -0.04 3.15 3.49 1shcA1 PHE 198 HB3 0.04 -0.06 -0.06 -0.04 3.06 2.94 1shcA1 PHE 198 HD2 0.02 0.01 -0.05 -0.04 7.28 7.22 1shcA1 PHE 198 HE2 0.01 -0.05 -0.11 -0.04 7.38 7.20 1shcA1 PHE 198 HZ 0.05 -0.08 -0.19 -0.04 7.32 7.06 1shcA1 GLU 199 H 0.15 0.58 -0.07 -0.55 8.60 8.71 1shcA1 GLU 199 HA 0.07 0.09 0.54 -0.75 4.29 4.23 1shcA1 GLU 199 HB2 0.05 0.06 0.13 -0.04 2.09 2.29 1shcA1 GLU 199 HB3 0.01 -0.02 0.17 -0.04 1.99 2.11 1shcA1 GLU 199 HG2 -0.01 0.01 0.05 -0.04 2.34 2.34 1shcA1 GLU 199 HG3 0.04 -0.02 -0.04 -0.04 2.34 2.28 1shcA1 LEU 200 H 0.07 0.34 -0.83 -0.55 8.37 7.40 1shcA1 LEU 200 HA 0.01 0.09 0.57 -0.75 4.35 4.27 1shcA1 LEU 200 HB2 0.03 0.26 0.16 -0.04 1.64 2.05 1shcA1 LEU 200 HB3 0.01 0.01 -0.14 -0.04 1.64 1.49 1shcA1 LEU 200 HG 0.01 -0.29 -0.03 -0.04 1.64 1.29 1shcA1 LEU 200 HD13 -0.00 0.03 -0.08 -0.04 0.93 0.84 1shcA1 LEU 200 HD23 0.01 0.00 -0.34 -0.04 0.89 0.52 1shcA1 ARG 201 H 0.03 0.13 -0.00 -0.55 8.46 8.07 1shcA1 ARG 201 HA 0.02 0.23 0.91 -0.75 4.34 4.76 1shcA1 ARG 201 HB2 0.00 0.04 0.22 -0.04 1.90 2.13 1shcA1 ARG 201 HB3 0.02 -0.13 0.15 -0.04 1.80 1.80 1shcA1 ARG 201 HG2 0.01 0.15 -0.09 -0.04 1.67 1.70 1shcA1 ARG 201 HG3 0.00 0.06 -0.14 -0.04 1.67 1.54 1shcA1 ARG 201 HD2 -0.00 0.01 0.04 -0.04 3.22 3.22 1shcA1 ARG 201 HD3 0.01 -0.05 0.03 -0.04 3.22 3.16 1shcA1 PHE 202 H 0.03 0.20 0.19 -0.55 8.34 8.21 1shcA1 PHE 202 HA -0.04 0.06 0.37 -0.75 4.62 4.25 1shcA1 PHE 202 HB2 -0.09 0.03 -0.22 -0.04 3.15 2.82 1shcA1 PHE 202 HB3 -0.07 0.09 0.05 -0.04 3.06 3.09 1shcA1 PHE 202 HD2 -0.12 0.02 0.01 -0.04 7.28 7.16 1shcA1 PHE 202 HE2 -0.11 -0.07 -0.00 -0.04 7.38 7.16 1shcA1 PHE 202 HZ -0.04 0.07 0.01 -0.04 7.32 7.31 1shcA1 LYS 203 H 0.10 -0.03 -0.39 -0.55 8.42 7.55 1shcA1 LYS 203 HA 0.07 -0.01 0.21 -0.75 4.32 3.84 1shcA1 LYS 203 HB2 0.21 0.13 -0.26 -0.04 1.87 1.91 1shcA1 LYS 203 HB3 0.14 -0.03 0.15 -0.04 1.79 2.00 1shcA1 LYS 203 HG2 0.06 0.01 0.01 -0.04 1.46 1.50 1shcA1 LYS 203 HG3 0.08 -0.05 -0.05 -0.04 1.46 1.39 1shcA1 LYS 203 HD2 0.06 -0.01 -0.03 -0.04 1.69 1.67 1shcA1 LYS 203 HD3 0.10 0.02 -0.02 -0.04 1.68 1.74 1shcA1 LYS 203 HE2 0.04 -0.01 -0.01 -0.04 2.99 2.97 1shcA1 LYS 203 HE3 0.04 0.01 -0.01 -0.04 2.99 3.00 1shcA1 GLN 204 H 0.01 0.11 -0.20 -0.55 8.47 7.85 1shcA1 GLN 204 HA -0.26 0.00 0.35 -0.75 4.36 3.70 1shcA1 GLN 204 HB2 -0.06 0.19 0.07 -0.04 2.15 2.31 1shcA1 GLN 204 HB3 -0.06 -0.04 0.15 -0.04 2.02 2.04 1shcA1 GLN 204 HG2 -0.11 -0.02 -0.06 -0.04 2.40 2.17 1shcA1 GLN 204 HG3 -0.26 -0.14 -0.06 -0.04 2.39 1.89 1shcA1 GLN 204 HE21 -0.13 0.07 -0.05 -0.04 6.97 6.81 1shcA1 GLN 204 HE22 -0.07 -0.00 -0.06 -0.04 7.69 7.52 1shcA1 TYR 205 H -0.47 0.26 0.40 -0.55 8.29 7.93 1shcA1 TYR 205 HA -0.01 0.08 0.49 -0.75 4.56 4.36 1shcA1 TYR 205 HB2 -0.01 -0.03 0.00 -0.04 3.06 2.98 1shcA1 TYR 205 HB3 -0.01 0.05 0.11 -0.04 2.98 3.09 1shcA1 TYR 205 HD2 -0.03 0.15 -0.33 -0.04 7.15 6.89 1shcA1 TYR 205 HE2 -0.09 -0.03 -0.01 -0.04 6.85 6.68 1shcA1 LEU 206 H -0.86 -0.02 -0.12 -0.55 8.37 6.83 1shcA1 LEU 206 HA -0.18 -0.09 0.33 -0.75 4.35 3.65 1shcA1 LEU 206 HB2 -0.00 0.23 0.07 -0.04 1.64 1.90 1shcA1 LEU 206 HB3 -0.03 -0.01 0.01 -0.04 1.64 1.57 1shcA1 LEU 206 HG -0.14 -0.04 -0.53 -0.04 1.64 0.88 1shcA1 LEU 206 HD13 -0.03 0.00 -0.09 -0.04 0.93 0.77 1shcA1 LEU 206 HD23 -0.11 -0.02 -0.03 -0.04 0.89 0.70 1shcA1 ARG 207 H 0.11 0.01 -0.00 -0.55 8.46 8.02 1shcA1 ARG 207 HA 0.17 0.14 0.19 -0.75 4.34 4.09 1shcA1 ARG 207 HB2 0.19 -0.03 0.09 -0.04 1.90 2.11 1shcA1 ARG 207 HB3 0.07 0.01 0.06 -0.04 1.80 1.90 1shcA1 ARG 207 HG2 0.04 0.01 0.03 -0.04 1.67 1.71 1shcA1 ARG 207 HG3 0.06 0.03 -0.01 -0.04 1.67 1.71 1shcA1 ARG 207 HD2 0.11 -0.01 0.01 -0.04 3.22 3.29 1shcA1 ARG 207 HD3 0.04 -0.01 0.02 -0.04 3.22 3.22