============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TRP 10 1.040 31.127 57.225 4.261 -99.200 -91.000 TRP6 10 1.020 32.949 55.775 4.700 -99.200 -91.000 PHE 12 1.000 30.466 61.583 1.991 -99.200 -91.000 TRP 20 1.040 24.939 74.326 12.783 -99.200 -91.000 TRP6 20 1.020 24.679 73.100 14.790 -99.200 -91.000 PHE 51 1.000 23.586 63.616 -11.070 -99.200 -91.000 HIS 97 0.900 2.196 64.660 0.736 -99.200 -91.000 HIS 100 0.900 0.993 51.835 1.587 -99.200 -91.000 PHE 111 1.000 4.742 58.784 -3.570 -99.200 -91.000 PHE 117 1.000 10.145 64.650 -5.486 -99.200 -91.000 HIS 131 0.900 27.159 48.953 -18.569 -99.200 -91.000 TRP 134 1.040 31.312 45.230 -14.523 -99.200 -91.000 TRP6 134 1.020 29.187 44.592 -15.358 -99.200 -91.000 TYR 143 0.840 28.367 42.821 -6.290 -99.200 -91.000 TRP 144 1.040 24.982 37.645 -11.654 -99.200 -91.000 TRP6 144 1.020 22.833 36.713 -11.988 -99.200 -91.000 TYR 154 0.840 34.262 32.957 -19.490 -99.200 -91.000 TYR 158 0.840 26.637 35.685 -14.948 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1apyC1 SER 2 HA 0.01 -0.09 0.17 -0.75 4.49 3.83 1apyC1 SER 2 HB2 0.01 -0.00 0.00 -0.04 3.95 3.92 1apyC1 SER 2 HB3 0.01 -0.05 -0.06 -0.04 3.93 3.79 1apyC1 PRO 3 HA 0.03 0.03 0.67 -0.51 4.44 4.67 1apyC1 PRO 3 HB2 0.06 0.09 0.03 -0.04 2.28 2.42 1apyC1 PRO 3 HB3 0.03 -0.04 0.08 -0.04 2.02 2.05 1apyC1 PRO 3 HG2 0.06 0.06 -0.01 -0.04 2.03 2.09 1apyC1 PRO 3 HG3 0.03 -0.03 0.04 -0.04 2.03 2.03 1apyC1 PRO 3 HD2 0.02 0.21 0.17 -0.04 3.68 4.03 1apyC1 PRO 3 HD3 0.02 0.01 0.11 -0.04 3.65 3.75 1apyC1 LEU 4 H 0.05 0.10 0.17 -0.55 8.37 8.14 1apyC1 LEU 4 HA 0.09 0.16 0.58 -0.75 4.35 4.43 1apyC1 LEU 4 HB2 0.02 -0.01 0.03 -0.04 1.64 1.65 1apyC1 LEU 4 HB3 0.03 -0.09 0.08 -0.04 1.64 1.61 1apyC1 LEU 4 HG 0.03 0.06 -0.10 -0.04 1.64 1.58 1apyC1 LEU 4 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.87 1apyC1 LEU 4 HD23 0.04 0.04 -0.23 -0.04 0.89 0.70 1apyC1 PRO 5 HA 0.05 0.01 0.35 -0.51 4.44 4.34 1apyC1 PRO 5 HB2 -0.18 0.02 -0.10 -0.04 2.28 1.98 1apyC1 PRO 5 HB3 -0.08 -0.02 0.06 -0.04 2.02 1.94 1apyC1 PRO 5 HG2 -0.39 0.05 0.02 -0.04 2.03 1.67 1apyC1 PRO 5 HG3 -0.12 0.01 0.01 -0.04 2.03 1.89 1apyC1 PRO 5 HD2 -0.04 0.06 0.19 -0.04 3.68 3.85 1apyC1 PRO 5 HD3 -0.04 0.18 0.42 -0.04 3.65 4.17 1apyC1 LEU 6 H 0.11 0.18 0.15 -0.55 8.37 8.26 1apyC1 LEU 6 HA 0.22 0.22 0.87 -0.75 4.35 4.90 1apyC1 LEU 6 HB2 0.08 0.23 -0.08 -0.04 1.64 1.83 1apyC1 LEU 6 HB3 0.07 -0.09 0.05 -0.04 1.64 1.63 1apyC1 LEU 6 HG 0.05 -0.10 -0.44 -0.04 1.64 1.11 1apyC1 LEU 6 HD13 0.03 -0.01 -0.04 -0.04 0.93 0.87 1apyC1 LEU 6 HD23 0.02 0.01 -0.09 -0.04 0.89 0.79 1apyC1 VAL 7 H 0.15 0.31 0.10 -0.55 8.24 8.25 1apyC1 VAL 7 HA 0.11 0.13 0.85 -0.75 4.13 4.47 1apyC1 VAL 7 HB 0.18 0.02 0.08 -0.04 2.12 2.35 1apyC1 VAL 7 HG13 0.13 0.00 -0.10 -0.04 0.97 0.95 1apyC1 VAL 7 HG23 0.41 -0.00 -0.26 -0.04 0.95 1.06 1apyC1 VAL 8 H 0.04 0.26 0.12 -0.55 8.24 8.11 1apyC1 VAL 8 HA -0.00 0.18 0.79 -0.75 4.13 4.34 1apyC1 VAL 8 HB -0.01 -0.03 0.02 -0.04 2.12 2.06 1apyC1 VAL 8 HG13 -0.04 0.01 -0.05 -0.04 0.97 0.84 1apyC1 VAL 8 HG23 0.00 0.01 -0.22 -0.04 0.95 0.71 1apyC1 ASN 9 H -0.03 0.30 0.12 -0.55 8.53 8.37 1apyC1 ASN 9 HA -0.02 0.10 0.58 -0.75 4.76 4.67 1apyC1 ASN 9 HB2 0.07 0.00 0.13 -0.04 2.88 3.04 1apyC1 ASN 9 HB3 0.05 0.01 -0.14 -0.04 2.79 2.67 1apyC1 ASN 9 HD21 0.09 -0.18 -0.10 -0.04 7.03 6.79 1apyC1 ASN 9 HD22 0.04 0.46 -0.22 -0.04 7.74 7.98 1apyC1 THR 10 H -0.08 0.09 0.14 -0.55 8.28 7.88 1apyC1 THR 10 HA -0.39 0.06 0.58 -0.75 4.39 3.89 1apyC1 THR 10 HB -1.00 0.01 0.06 -0.04 4.32 3.35 1apyC1 THR 10 HG23 -0.24 0.01 0.04 -0.04 1.22 0.99 1apyC1 TRP 11 H -0.67 0.08 0.13 -0.55 7.97 6.96 1apyC1 TRP 11 HA -0.30 0.06 0.38 -0.75 4.62 4.01 1apyC1 TRP 11 HB2 -1.73 0.12 0.01 -0.04 3.23 1.59 1apyC1 TRP 11 HB3 -1.02 0.02 0.04 -0.04 3.23 2.23 1apyC1 TRP 11 HD1 -0.09 0.04 -0.19 -0.04 7.22 6.93 1apyC1 TRP 11 HE1 -0.00 0.03 -0.05 -0.04 10.20 10.14 1apyC1 TRP 11 HE3 -0.16 0.02 0.07 -0.04 7.59 7.48 1apyC1 TRP 11 HZ2 -0.02 0.02 -0.01 -0.04 7.44 7.39 1apyC1 TRP 11 HZ3 -0.05 0.01 0.02 -0.04 7.13 7.07 1apyC1 TRP 11 HH2 -0.03 0.02 0.01 -0.04 7.19 7.15 1apyC1 PRO 12 HA -0.00 0.16 0.53 -0.51 4.44 4.62 1apyC1 PRO 12 HB2 0.06 -0.01 0.25 -0.04 2.28 2.54 1apyC1 PRO 12 HB3 0.03 0.06 0.12 -0.04 2.02 2.18 1apyC1 PRO 12 HG2 0.08 0.02 0.06 -0.04 2.03 2.15 1apyC1 PRO 12 HG3 0.07 0.07 0.09 -0.04 2.03 2.22 1apyC1 PRO 12 HD2 0.12 0.11 0.17 -0.04 3.68 4.04 1apyC1 PRO 12 HD3 0.12 0.12 0.14 -0.04 3.65 3.99 1apyC1 PHE 13 H -0.02 0.67 -0.46 -0.55 8.34 7.97 1apyC1 PHE 13 HA 0.06 0.11 0.58 -0.75 4.62 4.62 1apyC1 PHE 13 HB2 0.10 0.10 0.15 -0.04 3.15 3.47 1apyC1 PHE 13 HB3 0.07 -0.11 0.12 -0.04 3.06 3.09 1apyC1 PHE 13 HD2 0.11 0.02 -0.14 -0.04 7.28 7.23 1apyC1 PHE 13 HE2 0.07 0.03 -0.11 -0.04 7.38 7.32 1apyC1 PHE 13 HZ -0.27 0.07 -0.18 -0.04 7.32 6.90 1apyC1 LYS 14 H 0.14 0.51 -0.09 -0.55 8.42 8.43 1apyC1 LYS 14 HA 0.07 0.06 0.25 -0.75 4.32 3.95 1apyC1 LYS 14 HB2 0.05 0.08 0.07 -0.04 1.87 2.03 1apyC1 LYS 14 HB3 0.06 0.02 0.11 -0.04 1.79 1.94 1apyC1 LYS 14 HG2 0.03 -0.02 -0.26 -0.04 1.46 1.17 1apyC1 LYS 14 HG3 0.02 -0.02 0.01 -0.04 1.46 1.42 1apyC1 LYS 14 HD2 0.01 0.03 -0.00 -0.04 1.69 1.68 1apyC1 LYS 14 HD3 0.02 0.02 -0.01 -0.04 1.68 1.67 1apyC1 LYS 14 HE2 0.01 -0.00 -0.04 -0.04 2.99 2.91 1apyC1 LYS 14 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.89 1apyC1 ASN 15 H 0.09 0.15 -0.20 -0.55 8.53 8.02 1apyC1 ASN 15 HA 0.06 0.09 0.43 -0.75 4.76 4.58 1apyC1 ASN 15 HB2 0.04 0.01 -0.00 -0.04 2.88 2.88 1apyC1 ASN 15 HB3 0.04 0.04 0.00 -0.04 2.79 2.83 1apyC1 ASN 15 HD21 0.02 0.05 0.00 -0.04 7.03 7.06 1apyC1 ASN 15 HD22 0.02 0.01 -0.00 -0.04 7.74 7.73 1apyC1 ALA 16 H 0.12 0.38 -0.21 -0.55 8.40 8.14 1apyC1 ALA 16 HA 0.08 0.09 0.59 -0.75 4.34 4.34 1apyC1 ALA 16 HB3 0.14 0.03 0.11 -0.04 1.41 1.64 1apyC1 THR 17 H 0.10 0.29 -0.18 -0.55 8.28 7.95 1apyC1 THR 17 HA 0.10 0.02 0.27 -0.75 4.39 4.02 1apyC1 THR 17 HB 0.03 0.10 0.04 -0.04 4.32 4.45 1apyC1 THR 17 HG23 0.01 -0.01 -0.07 -0.04 1.22 1.11 1apyC1 GLU 18 H 0.07 0.57 -0.11 -0.55 8.60 8.59 1apyC1 GLU 18 HA 0.11 0.04 0.35 -0.75 4.29 4.03 1apyC1 GLU 18 HB2 0.05 0.07 0.10 -0.04 2.09 2.27 1apyC1 GLU 18 HB3 0.07 0.07 0.10 -0.04 1.99 2.19 1apyC1 GLU 18 HG2 0.05 -0.00 -0.02 -0.04 2.34 2.32 1apyC1 GLU 18 HG3 0.09 -0.02 -0.06 -0.04 2.34 2.31 1apyC1 ALA 19 H 0.09 0.52 -0.23 -0.55 8.40 8.23 1apyC1 ALA 19 HA 0.08 0.01 0.31 -0.75 4.34 3.99 1apyC1 ALA 19 HB3 0.06 0.02 0.03 -0.04 1.41 1.48 1apyC1 ALA 20 H 0.12 0.58 -0.18 -0.55 8.40 8.37 1apyC1 ALA 20 HA 0.07 0.04 0.56 -0.75 4.34 4.26 1apyC1 ALA 20 HB3 0.12 -0.01 0.08 -0.04 1.41 1.56 1apyC1 TRP 21 H 0.31 0.61 -0.09 -0.55 7.97 8.26 1apyC1 TRP 21 HA 0.01 -0.01 0.32 -0.75 4.62 4.19 1apyC1 TRP 21 HB2 0.02 0.05 0.09 -0.04 3.23 3.34 1apyC1 TRP 21 HB3 0.02 0.10 0.08 -0.04 3.23 3.39 1apyC1 TRP 21 HD1 0.01 0.01 -0.17 -0.04 7.22 7.02 1apyC1 TRP 21 HE1 0.01 0.01 -0.04 -0.04 10.20 10.13 1apyC1 TRP 21 HE3 0.01 -0.06 -0.11 -0.04 7.59 7.39 1apyC1 TRP 21 HZ2 0.00 0.01 -0.03 -0.04 7.44 7.38 1apyC1 TRP 21 HZ3 0.00 0.02 -0.38 -0.04 7.13 6.74 1apyC1 TRP 21 HH2 0.00 0.16 -0.08 -0.04 7.19 7.24 1apyC1 ARG 22 H 0.19 0.56 -0.24 -0.55 8.46 8.42 1apyC1 ARG 22 HA 0.05 0.03 0.46 -0.75 4.34 4.13 1apyC1 ARG 22 HB2 0.12 0.09 0.08 -0.04 1.90 2.14 1apyC1 ARG 22 HB3 0.07 0.13 0.09 -0.04 1.80 2.05 1apyC1 ARG 22 HG2 0.03 -0.02 -0.12 -0.04 1.67 1.52 1apyC1 ARG 22 HG3 0.05 -0.02 0.03 -0.04 1.67 1.69 1apyC1 ARG 22 HD2 0.06 -0.02 -0.04 -0.04 3.22 3.18 1apyC1 ARG 22 HD3 0.05 0.00 -0.04 -0.04 3.22 3.19 1apyC1 ALA 23 H 0.02 0.41 -0.28 -0.55 8.40 7.99 1apyC1 ALA 23 HA -0.02 0.03 0.38 -0.75 4.34 3.97 1apyC1 ALA 23 HB3 -0.00 0.02 0.00 -0.04 1.41 1.39 1apyC1 LEU 24 H -0.14 0.41 -0.14 -0.55 8.37 7.96 1apyC1 LEU 24 HA -0.15 0.24 0.46 -0.75 4.35 4.15 1apyC1 LEU 24 HB2 -0.53 0.12 0.12 -0.04 1.64 1.31 1apyC1 LEU 24 HB3 -0.38 -0.01 -0.01 -0.04 1.64 1.20 1apyC1 LEU 24 HG -0.10 0.02 -0.02 -0.04 1.64 1.50 1apyC1 LEU 24 HD13 -0.14 -0.02 -0.10 -0.04 0.93 0.63 1apyC1 LEU 24 HD23 -0.10 0.03 -0.13 -0.04 0.89 0.65 1apyC1 ALA 25 H -0.34 0.51 -0.19 -0.55 8.40 7.84 1apyC1 ALA 25 HA -0.26 0.03 0.38 -0.75 4.34 3.74 1apyC1 ALA 25 HB3 -0.19 0.02 0.11 -0.04 1.41 1.31 1apyC1 SER 26 H -0.10 0.26 -0.50 -0.55 8.46 7.58 1apyC1 SER 26 HA -0.04 0.10 0.65 -0.75 4.49 4.44 1apyC1 SER 26 HB2 -0.04 0.02 0.09 -0.04 3.95 3.98 1apyC1 SER 26 HB3 -0.02 -0.07 0.12 -0.04 3.93 3.92 1apyC1 GLY 27 H -0.10 0.45 -0.37 -0.55 8.43 7.86 1apyC1 GLY 27 HA2 -0.07 0.03 0.29 -0.51 4.01 3.75 1apyC1 GLY 27 HA3 -0.04 0.11 0.79 -0.51 4.01 4.36 1apyC1 GLY 28 H -0.06 0.49 0.11 -0.55 8.43 8.42 1apyC1 GLY 28 HA2 -0.03 -0.02 0.42 -0.51 4.01 3.87 1apyC1 GLY 28 HA3 -0.04 -0.01 0.24 -0.51 4.01 3.70 1apyC1 SER 29 H -0.02 0.03 0.18 -0.55 8.46 8.10 1apyC1 SER 29 HA -0.03 0.27 0.61 -0.75 4.49 4.58 1apyC1 SER 29 HB2 -0.02 -0.08 0.22 -0.04 3.95 4.04 1apyC1 SER 29 HB3 -0.02 0.18 0.16 -0.04 3.93 4.21 1apyC1 ALA 30 H -0.02 0.21 0.20 -0.55 8.40 8.24 1apyC1 ALA 30 HA -0.01 0.16 0.44 -0.75 4.34 4.17 1apyC1 ALA 30 HB3 -0.00 0.04 0.15 -0.04 1.41 1.56 1apyC1 LEU 31 H -0.00 0.08 -0.12 -0.55 8.37 7.78 1apyC1 LEU 31 HA 0.01 0.11 0.47 -0.75 4.35 4.19 1apyC1 LEU 31 HB2 0.00 -0.02 0.06 -0.04 1.64 1.64 1apyC1 LEU 31 HB3 0.01 0.08 -0.04 -0.04 1.64 1.65 1apyC1 LEU 31 HG -0.00 -0.09 0.05 -0.04 1.64 1.56 1apyC1 LEU 31 HD13 -0.00 0.02 -0.02 -0.04 0.93 0.89 1apyC1 LEU 31 HD23 0.01 0.01 -0.15 -0.04 0.89 0.71 1apyC1 ASP 32 H -0.00 0.05 -0.31 -0.55 8.40 7.59 1apyC1 ASP 32 HA 0.01 0.07 0.36 -0.75 4.63 4.32 1apyC1 ASP 32 HB2 -0.01 0.16 0.05 -0.04 2.71 2.87 1apyC1 ASP 32 HB3 -0.00 0.06 -0.01 -0.04 2.70 2.71 1apyC1 ALA 33 H 0.00 0.46 -0.26 -0.55 8.40 8.05 1apyC1 ALA 33 HA 0.02 0.06 0.46 -0.75 4.34 4.13 1apyC1 ALA 33 HB3 0.01 0.03 0.07 -0.04 1.41 1.48 1apyC1 VAL 34 H 0.03 0.60 -0.01 -0.55 8.24 8.31 1apyC1 VAL 34 HA 0.05 0.03 0.45 -0.75 4.13 3.90 1apyC1 VAL 34 HB 0.03 0.03 0.20 -0.04 2.12 2.33 1apyC1 VAL 34 HG13 0.03 -0.02 0.01 -0.04 0.97 0.96 1apyC1 VAL 34 HG23 0.03 0.09 0.14 -0.04 0.95 1.17 1apyC1 GLU 35 H 0.03 0.56 -0.16 -0.55 8.60 8.49 1apyC1 GLU 35 HA 0.04 -0.04 0.33 -0.75 4.29 3.87 1apyC1 GLU 35 HB2 0.04 0.04 0.09 -0.04 2.09 2.21 1apyC1 GLU 35 HB3 0.04 0.12 0.10 -0.04 1.99 2.21 1apyC1 GLU 35 HG2 0.06 -0.05 -0.28 -0.04 2.34 2.03 1apyC1 GLU 35 HG3 0.06 -0.04 -0.15 -0.04 2.34 2.17 1apyC1 SER 36 H 0.04 0.58 -0.19 -0.55 8.46 8.34 1apyC1 SER 36 HA 0.04 -0.01 0.41 -0.75 4.49 4.18 1apyC1 SER 36 HB2 0.04 0.09 0.07 -0.04 3.95 4.12 1apyC1 SER 36 HB3 0.04 -0.03 -0.09 -0.04 3.93 3.81 1apyC1 GLY 37 H 0.06 0.68 -0.07 -0.55 8.43 8.56 1apyC1 GLY 37 HA2 0.07 0.04 0.53 -0.51 4.01 4.15 1apyC1 GLY 37 HA3 0.08 0.10 0.35 -0.51 4.01 4.02 1apyC1 CYS 38 H 0.06 0.64 -0.07 -0.55 8.50 8.58 1apyC1 CYS 38 HA 0.07 0.05 0.58 -0.75 4.58 4.53 1apyC1 CYS 38 HB2 0.05 0.09 0.13 -0.04 2.97 3.20 1apyC1 CYS 38 HB3 0.06 -0.09 0.04 -0.04 2.97 2.94 1apyC1 ALA 39 H 0.05 0.69 -0.09 -0.55 8.40 8.50 1apyC1 ALA 39 HA 0.05 -0.09 0.45 -0.75 4.34 4.00 1apyC1 ALA 39 HB3 0.06 0.03 0.08 -0.04 1.41 1.53 1apyC1 MET 40 H 0.05 0.45 -0.41 -0.55 8.47 8.01 1apyC1 MET 40 HA 0.03 0.04 0.43 -0.75 4.52 4.28 1apyC1 MET 40 HB2 0.05 0.17 0.14 -0.04 2.15 2.48 1apyC1 MET 40 HB3 0.05 0.12 0.10 -0.04 2.03 2.26 1apyC1 MET 40 HG2 0.04 0.13 -0.15 -0.04 2.63 2.61 1apyC1 MET 40 HG3 0.02 -0.11 -0.22 -0.04 2.56 2.22 1apyC1 MET 40 HE3 0.04 0.02 -0.00 -0.04 2.10 2.11 1apyC1 CYS 41 H 0.02 0.37 -0.22 -0.55 8.50 8.13 1apyC1 CYS 41 HA -0.09 -0.00 0.41 -0.75 4.58 4.15 1apyC1 CYS 41 HB2 0.01 0.15 0.17 -0.04 2.97 3.26 1apyC1 CYS 41 HB3 -0.10 -0.00 -0.02 -0.04 2.97 2.81 1apyC1 GLU 42 H 0.03 0.29 -0.37 -0.55 8.60 8.00 1apyC1 GLU 42 HA 0.03 0.03 0.41 -0.75 4.29 4.00 1apyC1 GLU 42 HB2 0.06 0.15 0.19 -0.04 2.09 2.45 1apyC1 GLU 42 HB3 0.09 0.03 0.08 -0.04 1.99 2.15 1apyC1 GLU 42 HG2 0.04 -0.06 0.09 -0.04 2.34 2.37 1apyC1 GLU 42 HG3 0.04 0.25 0.06 -0.04 2.34 2.64 1apyC1 ARG 43 H 0.05 0.46 -0.14 -0.55 8.46 8.27 1apyC1 ARG 43 HA 0.17 0.02 0.41 -0.75 4.34 4.20 1apyC1 ARG 43 HB2 0.04 0.12 0.22 -0.04 1.90 2.24 1apyC1 ARG 43 HB3 0.06 -0.02 -0.02 -0.04 1.80 1.78 1apyC1 ARG 43 HG2 0.06 -0.04 0.02 -0.04 1.67 1.67 1apyC1 ARG 43 HG3 0.06 0.04 0.04 -0.04 1.67 1.77 1apyC1 ARG 43 HD2 0.04 -0.00 -0.01 -0.04 3.22 3.21 1apyC1 ARG 43 HD3 0.03 -0.04 -0.02 -0.04 3.22 3.16 1apyC1 GLU 44 H -0.00 0.54 -0.02 -0.55 8.60 8.58 1apyC1 GLU 44 HA -0.01 0.13 0.53 -0.75 4.29 4.18 1apyC1 GLU 44 HB2 -0.07 -0.06 0.02 -0.04 2.09 1.94 1apyC1 GLU 44 HB3 -0.06 -0.04 0.09 -0.04 1.99 1.93 1apyC1 GLU 44 HG2 0.00 0.01 -0.04 -0.04 2.34 2.28 1apyC1 GLU 44 HG3 0.00 0.13 0.04 -0.04 2.34 2.47 1apyC1 GLN 45 H -0.06 0.17 -0.90 -0.55 8.47 7.14 1apyC1 GLN 45 HA -0.16 0.40 0.30 -0.75 4.36 4.15 1apyC1 GLN 45 HB2 -0.20 -0.01 0.02 -0.04 2.15 1.92 1apyC1 GLN 45 HB3 -0.27 0.02 0.12 -0.04 2.02 1.84 1apyC1 GLN 45 HG2 -0.63 0.11 -0.05 -0.04 2.40 1.78 1apyC1 GLN 45 HG3 -0.22 0.08 -0.30 -0.04 2.39 1.90 1apyC1 GLN 45 HE21 -0.65 -0.18 -0.08 -0.04 6.97 6.02 1apyC1 GLN 45 HE22 -1.06 0.48 -0.20 -0.04 7.69 6.87 1apyC1 CYS 46 H -0.23 0.31 -0.09 -0.55 8.50 7.95 1apyC1 CYS 46 HA -0.36 0.01 0.27 -0.75 4.58 3.74 1apyC1 CYS 46 HB2 -0.67 0.01 0.10 -0.04 2.97 2.36 1apyC1 CYS 46 HB3 -2.02 0.00 -0.05 -0.04 2.97 0.87 1apyC1 ASP 47 H -0.20 0.16 0.21 -0.55 8.40 8.02 1apyC1 ASP 47 HA -0.09 0.03 0.36 -0.75 4.63 4.18 1apyC1 ASP 47 HB2 0.11 -0.07 -0.12 -0.04 2.71 2.58 1apyC1 ASP 47 HB3 -0.06 0.13 0.04 -0.04 2.70 2.77 1apyC1 GLY 48 H -0.16 0.70 -0.26 -0.55 8.43 8.17 1apyC1 GLY 48 HA2 -0.14 0.13 0.26 -0.51 4.01 3.75 1apyC1 GLY 48 HA3 -0.10 -0.02 0.40 -0.51 4.01 3.79 1apyC1 SER 49 H -0.12 0.37 -0.64 -0.55 8.46 7.52 1apyC1 SER 49 HA -0.06 0.16 0.79 -0.75 4.49 4.63 1apyC1 SER 49 HB2 -0.03 -0.07 0.12 -0.04 3.95 3.94 1apyC1 SER 49 HB3 -0.08 0.06 -0.05 -0.04 3.93 3.81 1apyC1 VAL 50 H -0.10 0.25 -0.28 -0.55 8.24 7.56 1apyC1 VAL 50 HA -0.01 0.07 0.64 -0.75 4.13 4.07 1apyC1 VAL 50 HB -0.11 0.00 -0.05 -0.04 2.12 1.92 1apyC1 VAL 50 HG13 0.01 -0.03 -0.11 -0.04 0.97 0.79 1apyC1 VAL 50 HG23 0.02 0.02 -0.20 -0.04 0.95 0.74 1apyC1 GLY 51 H 0.01 0.00 0.09 -0.55 8.43 7.98 1apyC1 GLY 51 HA2 0.08 -0.08 0.42 -0.51 4.01 3.92 1apyC1 GLY 51 HA3 0.04 0.28 0.55 -0.51 4.01 4.37 1apyC1 PHE 52 H 0.50 0.06 0.16 -0.55 8.34 8.51 1apyC1 PHE 52 HA -0.02 0.02 0.38 -0.75 4.62 4.24 1apyC1 PHE 52 HB2 -0.01 0.07 0.24 -0.04 3.15 3.41 1apyC1 PHE 52 HB3 -0.01 -0.09 0.14 -0.04 3.06 3.06 1apyC1 PHE 52 HD2 -0.01 -0.02 -0.03 -0.04 7.28 7.18 1apyC1 PHE 52 HE2 -0.01 0.03 -0.01 -0.04 7.38 7.35 1apyC1 PHE 52 HZ -0.01 0.00 -0.02 -0.04 7.32 7.25 1apyC1 GLY 53 H 0.13 0.63 0.29 -0.55 8.43 8.93 1apyC1 GLY 53 HA2 -0.03 -0.16 0.35 -0.51 4.01 3.66 1apyC1 GLY 53 HA3 -0.30 0.01 0.34 -0.51 4.01 3.55 1apyC1 GLY 54 H -0.07 0.17 -0.24 -0.55 8.43 7.74 1apyC1 GLY 54 HA2 -0.08 0.05 0.73 -0.51 4.01 4.20 1apyC1 GLY 54 HA3 -0.10 0.27 0.22 -0.51 4.01 3.89 1apyC1 SER 55 H -0.06 0.16 0.14 -0.55 8.46 8.15 1apyC1 SER 55 HA -0.07 0.05 0.34 -0.75 4.49 4.05 1apyC1 SER 55 HB2 -0.05 0.02 -0.08 -0.04 3.95 3.80 1apyC1 SER 55 HB3 -0.06 -0.02 0.11 -0.04 3.93 3.92 1apyC1 PRO 56 HA -0.08 0.01 0.04 -0.51 4.44 3.91 1apyC1 PRO 56 HB2 -0.12 0.02 -0.11 -0.04 2.28 2.03 1apyC1 PRO 56 HB3 -0.05 -0.01 -0.12 -0.04 2.02 1.80 1apyC1 PRO 56 HG2 -0.09 0.07 -0.03 -0.04 2.03 1.94 1apyC1 PRO 56 HG3 0.00 0.10 0.03 -0.04 2.03 2.13 1apyC1 PRO 56 HD2 -0.06 0.04 0.07 -0.04 3.68 3.70 1apyC1 PRO 56 HD3 -0.04 0.01 -0.22 -0.04 3.65 3.35 1apyC1 ASP 57 H -0.10 0.43 0.12 -0.55 8.40 8.31 1apyC1 ASP 57 HA -0.13 0.25 0.65 -0.75 4.63 4.64 1apyC1 ASP 57 HB2 -0.02 -0.13 0.25 -0.04 2.71 2.76 1apyC1 ASP 57 HB3 -0.05 0.12 0.18 -0.04 2.70 2.91 1apyC1 GLU 58 H -0.00 0.14 0.15 -0.55 8.60 8.34 1apyC1 GLU 58 HA -0.21 0.22 0.39 -0.75 4.29 3.93 1apyC1 GLU 58 HB2 0.25 -0.07 0.10 -0.04 2.09 2.33 1apyC1 GLU 58 HB3 0.49 0.05 0.04 -0.04 1.99 2.53 1apyC1 GLU 58 HG2 0.30 0.13 0.05 -0.04 2.34 2.77 1apyC1 GLU 58 HG3 0.20 -0.05 0.10 -0.04 2.34 2.55 1apyC1 LEU 59 H 0.02 -0.02 -0.22 -0.55 8.37 7.61 1apyC1 LEU 59 HA 0.12 0.25 0.69 -0.75 4.35 4.65 1apyC1 LEU 59 HB2 -0.00 -0.12 -0.02 -0.04 1.64 1.46 1apyC1 LEU 59 HB3 0.02 0.05 0.11 -0.04 1.64 1.77 1apyC1 LEU 59 HG 0.08 -0.05 -0.00 -0.04 1.64 1.63 1apyC1 LEU 59 HD13 0.05 0.01 -0.00 -0.04 0.93 0.94 1apyC1 LEU 59 HD23 0.14 0.01 -0.14 -0.04 0.89 0.86 1apyC1 GLY 60 H -0.27 0.38 -0.58 -0.55 8.43 7.41 1apyC1 GLY 60 HA2 -0.51 0.14 0.16 -0.51 4.01 3.29 1apyC1 GLY 60 HA3 -0.59 0.14 0.46 -0.51 4.01 3.51 1apyC1 GLU 61 H -0.11 -0.03 -0.25 -0.55 8.60 7.66 1apyC1 GLU 61 HA -0.04 0.14 0.72 -0.75 4.29 4.36 1apyC1 GLU 61 HB2 -0.03 0.07 -0.08 -0.04 2.09 2.01 1apyC1 GLU 61 HB3 -0.03 -0.06 -0.02 -0.04 1.99 1.85 1apyC1 GLU 61 HG2 -0.01 0.12 -0.38 -0.04 2.34 2.03 1apyC1 GLU 61 HG3 -0.01 -0.06 0.02 -0.04 2.34 2.25 1apyC1 THR 62 H -0.01 0.09 0.10 -0.55 8.28 7.91 1apyC1 THR 62 HA -0.03 0.30 0.77 -0.75 4.39 4.68 1apyC1 THR 62 HB 0.03 -0.16 0.11 -0.04 4.32 4.25 1apyC1 THR 62 HG23 0.01 0.01 -0.20 -0.04 1.22 1.00 1apyC1 THR 63 H -0.02 0.35 0.13 -0.55 8.28 8.19 1apyC1 THR 63 HA -0.00 0.23 0.86 -0.75 4.39 4.73 1apyC1 THR 63 HB -0.01 -0.10 -0.14 -0.04 4.32 4.02 1apyC1 THR 63 HG23 -0.01 -0.02 -0.27 -0.04 1.22 0.87 1apyC1 LEU 64 H -0.00 0.46 0.18 -0.55 8.37 8.46 1apyC1 LEU 64 HA -0.00 0.27 0.90 -0.75 4.35 4.76 1apyC1 LEU 64 HB2 0.00 -0.06 -0.02 -0.04 1.64 1.52 1apyC1 LEU 64 HB3 0.01 -0.00 0.01 -0.04 1.64 1.62 1apyC1 LEU 64 HG 0.02 0.00 -0.13 -0.04 1.64 1.49 1apyC1 LEU 64 HD13 0.05 0.01 0.01 -0.04 0.93 0.96 1apyC1 LEU 64 HD23 0.03 0.02 -0.39 -0.04 0.89 0.51 1apyC1 ASP 65 H -0.00 0.33 0.23 -0.55 8.40 8.41 1apyC1 ASP 65 HA -0.01 0.23 0.98 -0.75 4.63 5.07 1apyC1 ASP 65 HB2 -0.01 0.04 0.12 -0.04 2.71 2.83 1apyC1 ASP 65 HB3 -0.01 0.06 0.12 -0.04 2.70 2.83 1apyC1 ALA 66 H -0.01 0.63 0.35 -0.55 8.40 8.82 1apyC1 ALA 66 HA 0.01 0.14 0.62 -0.75 4.34 4.36 1apyC1 ALA 66 HB3 0.01 0.02 -0.22 -0.04 1.41 1.17 1apyC1 MET 67 H 0.01 0.31 0.24 -0.55 8.47 8.49 1apyC1 MET 67 HA 0.00 0.24 0.81 -0.75 4.52 4.82 1apyC1 MET 67 HB2 -0.00 0.10 0.10 -0.04 2.15 2.31 1apyC1 MET 67 HB3 -0.00 -0.02 -0.13 -0.04 2.03 1.83 1apyC1 MET 67 HG2 0.00 -0.04 -0.07 -0.04 2.63 2.48 1apyC1 MET 67 HG3 0.01 -0.02 -0.32 -0.04 2.56 2.19 1apyC1 MET 67 HE3 0.00 0.01 -0.26 -0.04 2.10 1.81 1apyC1 ILE 68 H 0.01 0.77 0.36 -0.55 8.25 8.83 1apyC1 ILE 68 HA 0.01 0.09 0.77 -0.75 4.18 4.31 1apyC1 ILE 68 HB 0.02 0.00 -0.13 -0.04 1.89 1.74 1apyC1 ILE 68 HG12 0.01 -0.01 -0.11 -0.04 1.49 1.34 1apyC1 ILE 68 HG13 0.02 -0.00 0.12 -0.04 1.21 1.30 1apyC1 ILE 68 HG23 0.02 0.01 -0.09 -0.04 0.93 0.82 1apyC1 ILE 68 HD13 0.03 0.00 0.02 -0.04 0.88 0.88 1apyC1 MET 69 H 0.01 0.19 0.15 -0.55 8.47 8.28 1apyC1 MET 69 HA 0.00 0.33 1.07 -0.75 4.52 5.17 1apyC1 MET 69 HB2 0.00 0.01 -0.12 -0.04 2.15 1.99 1apyC1 MET 69 HB3 0.00 -0.05 0.03 -0.04 2.03 1.97 1apyC1 MET 69 HG2 -0.00 -0.09 -0.45 -0.04 2.63 2.04 1apyC1 MET 69 HG3 -0.00 0.19 -0.16 -0.04 2.56 2.55 1apyC1 MET 69 HE3 -0.00 0.03 -0.11 -0.04 2.10 1.98 1apyC1 ASP 70 H -0.00 0.80 0.23 -0.55 8.40 8.88 1apyC1 ASP 70 HA -0.00 0.04 0.72 -0.75 4.63 4.63 1apyC1 ASP 70 HB2 -0.00 0.10 0.08 -0.04 2.71 2.84 1apyC1 ASP 70 HB3 -0.00 -0.05 0.28 -0.04 2.70 2.88 1apyC1 GLY 71 H -0.00 0.19 0.18 -0.55 8.43 8.25 1apyC1 GLY 71 HA2 -0.00 0.16 0.38 -0.51 4.01 4.04 1apyC1 GLY 71 HA3 -0.00 0.08 0.33 -0.51 4.01 3.90 1apyC1 THR 72 H -0.00 -0.06 -0.23 -0.55 8.28 7.43 1apyC1 THR 72 HA -0.00 0.21 0.60 -0.75 4.39 4.44 1apyC1 THR 72 HB -0.01 -0.09 0.10 -0.04 4.32 4.28 1apyC1 THR 72 HG23 -0.01 0.03 -0.07 -0.04 1.22 1.14 1apyC1 THR 73 H -0.01 -0.06 0.02 -0.55 8.28 7.68 1apyC1 THR 73 HA -0.01 0.23 0.74 -0.75 4.39 4.60 1apyC1 THR 73 HB -0.01 0.09 0.07 -0.04 4.32 4.43 1apyC1 THR 73 HG23 -0.01 0.00 -0.01 -0.04 1.22 1.16 1apyC1 MET 74 H -0.00 0.08 -0.11 -0.55 8.47 7.89 1apyC1 MET 74 HA -0.00 0.16 0.31 -0.75 4.52 4.23 1apyC1 MET 74 HB2 -0.00 0.20 -0.10 -0.04 2.15 2.20 1apyC1 MET 74 HB3 -0.00 -0.05 0.18 -0.04 2.03 2.11 1apyC1 MET 74 HG2 -0.00 -0.05 -0.02 -0.04 2.63 2.52 1apyC1 MET 74 HG3 -0.00 0.05 -0.31 -0.04 2.56 2.25 1apyC1 MET 74 HE3 -0.00 -0.02 -0.02 -0.04 2.10 2.02 1apyC1 ASP 75 H -0.01 -0.12 -0.09 -0.55 8.40 7.63 1apyC1 ASP 75 HA -0.01 0.16 0.49 -0.75 4.63 4.53 1apyC1 ASP 75 HB2 -0.01 -0.18 0.08 -0.04 2.71 2.56 1apyC1 ASP 75 HB3 -0.01 0.01 -0.08 -0.04 2.70 2.58 1apyC1 VAL 76 H -0.00 0.32 0.21 -0.55 8.24 8.22 1apyC1 VAL 76 HA -0.00 0.19 1.11 -0.75 4.13 4.67 1apyC1 VAL 76 HB -0.01 -0.02 0.03 -0.04 2.12 2.08 1apyC1 VAL 76 HG13 -0.01 0.01 -0.18 -0.04 0.97 0.75 1apyC1 VAL 76 HG23 -0.00 0.01 -0.26 -0.04 0.95 0.65 1apyC1 GLY 77 H -0.00 0.55 0.36 -0.55 8.43 8.79 1apyC1 GLY 77 HA2 -0.01 0.24 0.83 -0.51 4.01 4.55 1apyC1 GLY 77 HA3 0.00 0.08 0.41 -0.51 4.01 3.99 1apyC1 ALA 78 H -0.03 0.44 0.32 -0.55 8.40 8.58 1apyC1 ALA 78 HA -0.01 0.09 0.83 -0.75 4.34 4.49 1apyC1 ALA 78 HB3 -0.02 0.00 0.01 -0.04 1.41 1.37 1apyC1 VAL 79 H -0.02 0.66 0.42 -0.55 8.24 8.75 1apyC1 VAL 79 HA -0.05 0.38 0.96 -0.75 4.13 4.67 1apyC1 VAL 79 HB -0.03 -0.02 -0.02 -0.04 2.12 2.02 1apyC1 VAL 79 HG13 -0.03 -0.01 -0.21 -0.04 0.97 0.68 1apyC1 VAL 79 HG23 -0.03 -0.04 -0.05 -0.04 0.95 0.79 1apyC1 GLY 80 H -0.03 0.49 0.34 -0.55 8.43 8.68 1apyC1 GLY 80 HA2 -0.02 0.14 0.99 -0.51 4.01 4.61 1apyC1 GLY 80 HA3 -0.03 0.05 0.32 -0.51 4.01 3.85 1apyC1 ASP 81 H -0.02 0.23 0.02 -0.55 8.40 8.08 1apyC1 ASP 81 HA -0.02 0.09 0.21 -0.75 4.63 4.16 1apyC1 ASP 81 HB2 -0.02 0.05 -0.10 -0.04 2.71 2.60 1apyC1 ASP 81 HB3 -0.02 -0.08 0.06 -0.04 2.70 2.62 1apyC1 LEU 82 H -0.01 0.57 -0.11 -0.55 8.37 8.27 1apyC1 LEU 82 HA -0.01 0.10 0.42 -0.75 4.35 4.10 1apyC1 LEU 82 HB2 -0.02 0.00 -0.09 -0.04 1.64 1.49 1apyC1 LEU 82 HB3 -0.02 -0.04 0.06 -0.04 1.64 1.60 1apyC1 LEU 82 HG -0.02 0.00 -0.36 -0.04 1.64 1.22 1apyC1 LEU 82 HD13 -0.02 0.01 -0.22 -0.04 0.93 0.66 1apyC1 LEU 82 HD23 -0.07 -0.01 -0.22 -0.04 0.89 0.56 1apyC1 ARG 83 H 0.00 0.21 0.06 -0.55 8.46 8.18 1apyC1 ARG 83 HA 0.00 0.19 1.00 -0.75 4.34 4.78 1apyC1 ARG 83 HB2 0.01 -0.02 0.01 -0.04 1.90 1.85 1apyC1 ARG 83 HB3 0.00 0.02 -0.00 -0.04 1.80 1.78 1apyC1 ARG 83 HG2 -0.00 0.03 -0.23 -0.04 1.67 1.43 1apyC1 ARG 83 HG3 -0.00 0.20 -0.25 -0.04 1.67 1.57 1apyC1 ARG 83 HD2 0.00 -0.03 0.00 -0.04 3.22 3.15 1apyC1 ARG 83 HD3 0.01 -0.07 -0.03 -0.04 3.22 3.09 1apyC1 ARG 84 H 0.01 0.18 0.15 -0.55 8.46 8.25 1apyC1 ARG 84 HA 0.01 0.12 0.38 -0.75 4.34 4.10 1apyC1 ARG 84 HB2 0.01 0.12 -0.15 -0.04 1.90 1.84 1apyC1 ARG 84 HB3 0.00 -0.03 0.10 -0.04 1.80 1.83 1apyC1 ARG 84 HG2 0.01 -0.05 -0.01 -0.04 1.67 1.57 1apyC1 ARG 84 HG3 0.01 -0.11 -0.14 -0.04 1.67 1.39 1apyC1 ARG 84 HD2 0.01 -0.01 -0.08 -0.04 3.22 3.10 1apyC1 ARG 84 HD3 0.01 0.02 -0.12 -0.04 3.22 3.08 1apyC1 ILE 85 H 0.00 0.18 -0.35 -0.55 8.25 7.53 1apyC1 ILE 85 HA 0.02 0.29 0.74 -0.75 4.18 4.48 1apyC1 ILE 85 HB -0.04 -0.08 -0.20 -0.04 1.89 1.53 1apyC1 ILE 85 HG12 0.00 0.11 -0.55 -0.04 1.49 1.02 1apyC1 ILE 85 HG13 -0.03 -0.05 -0.18 -0.04 1.21 0.91 1apyC1 ILE 85 HG23 -0.07 -0.03 -0.27 -0.04 0.93 0.52 1apyC1 ILE 85 HD13 0.05 0.08 -0.24 -0.04 0.88 0.72 1apyC1 LYS 86 H 0.01 0.24 0.04 -0.55 8.42 8.16 1apyC1 LYS 86 HA 0.04 0.12 0.56 -0.75 4.32 4.28 1apyC1 LYS 86 HB2 -0.04 0.01 0.08 -0.04 1.87 1.88 1apyC1 LYS 86 HB3 -0.02 0.03 -0.06 -0.04 1.79 1.70 1apyC1 LYS 86 HG2 -0.21 -0.04 0.01 -0.04 1.46 1.18 1apyC1 LYS 86 HG3 -0.15 0.02 -0.09 -0.04 1.46 1.19 1apyC1 LYS 86 HD2 -0.27 0.01 -0.02 -0.04 1.69 1.36 1apyC1 LYS 86 HD3 -0.55 0.03 -0.02 -0.04 1.68 1.09 1apyC1 LYS 86 HE2 -1.77 -0.01 -0.02 -0.04 2.99 1.15 1apyC1 LYS 86 HE3 -0.45 0.07 -0.05 -0.04 2.99 2.52 1apyC1 ASN 87 H 0.08 0.15 -0.10 -0.55 8.53 8.11 1apyC1 ASN 87 HA 0.07 0.15 0.64 -0.75 4.76 4.87 1apyC1 ASN 87 HB2 0.15 0.09 0.06 -0.04 2.88 3.13 1apyC1 ASN 87 HB3 0.31 0.04 0.13 -0.04 2.79 3.23 1apyC1 ASN 87 HD21 0.17 0.06 -0.02 -0.04 7.03 7.19 1apyC1 ASN 87 HD22 0.30 0.10 -0.01 -0.04 7.74 8.09 1apyC1 ALA 88 H 0.02 0.49 -0.11 -0.55 8.40 8.26 1apyC1 ALA 88 HA -0.07 0.08 0.15 -0.75 4.34 3.76 1apyC1 ALA 88 HB3 0.00 0.04 -0.11 -0.04 1.41 1.30 1apyC1 ILE 89 H 0.02 0.18 -0.14 -0.55 8.25 7.76 1apyC1 ILE 89 HA 0.01 0.07 0.27 -0.75 4.18 3.78 1apyC1 ILE 89 HB 0.04 0.02 0.02 -0.04 1.89 1.93 1apyC1 ILE 89 HG12 0.04 -0.03 -0.01 -0.04 1.49 1.45 1apyC1 ILE 89 HG13 0.03 -0.00 -0.07 -0.04 1.21 1.12 1apyC1 ILE 89 HG23 0.05 0.00 -0.17 -0.04 0.93 0.78 1apyC1 ILE 89 HD13 0.04 0.02 -0.04 -0.04 0.88 0.86 1apyC1 GLY 90 H 0.04 0.14 -0.63 -0.55 8.43 7.44 1apyC1 GLY 90 HA2 0.14 0.09 0.47 -0.51 4.01 4.20 1apyC1 GLY 90 HA3 0.24 0.09 0.21 -0.51 4.01 4.04 1apyC1 VAL 91 H -0.23 0.42 -0.11 -0.55 8.24 7.77 1apyC1 VAL 91 HA -0.34 0.09 0.33 -0.75 4.13 3.46 1apyC1 VAL 91 HB -0.17 0.08 0.00 -0.04 2.12 1.99 1apyC1 VAL 91 HG13 0.01 0.00 -0.14 -0.04 0.97 0.80 1apyC1 VAL 91 HG23 -0.91 0.06 -0.10 -0.04 0.95 -0.04 1apyC1 ALA 92 H -0.02 0.42 -0.30 -0.55 8.40 7.96 1apyC1 ALA 92 HA 0.01 0.04 0.09 -0.75 4.34 3.73 1apyC1 ALA 92 HB3 0.01 0.07 -0.21 -0.04 1.41 1.24 1apyC1 ARG 93 H 0.06 0.39 -0.44 -0.55 8.46 7.91 1apyC1 ARG 93 HA 0.04 0.02 0.41 -0.75 4.34 4.05 1apyC1 ARG 93 HB2 0.05 0.03 0.09 -0.04 1.90 2.03 1apyC1 ARG 93 HB3 0.10 0.14 0.07 -0.04 1.80 2.07 1apyC1 ARG 93 HG2 0.04 0.03 -0.16 -0.04 1.67 1.54 1apyC1 ARG 93 HG3 0.02 -0.06 0.03 -0.04 1.67 1.63 1apyC1 ARG 93 HD2 0.04 -0.01 -0.06 -0.04 3.22 3.14 1apyC1 ARG 93 HD3 0.05 0.03 -0.06 -0.04 3.22 3.20 1apyC1 LYS 94 H 0.16 0.39 -0.32 -0.55 8.42 8.10 1apyC1 LYS 94 HA 0.21 0.03 0.44 -0.75 4.32 4.24 1apyC1 LYS 94 HB2 0.33 0.10 0.06 -0.04 1.87 2.31 1apyC1 LYS 94 HB3 0.38 -0.01 -0.00 -0.04 1.79 2.11 1apyC1 LYS 94 HG2 0.38 0.19 0.01 -0.04 1.46 2.00 1apyC1 LYS 94 HG3 0.47 0.03 -0.02 -0.04 1.46 1.90 1apyC1 LYS 94 HD2 0.37 0.03 0.00 -0.04 1.69 2.04 1apyC1 LYS 94 HD3 0.23 -0.07 -0.09 -0.04 1.68 1.70 1apyC1 LYS 94 HE2 0.24 -0.01 -0.05 -0.04 2.99 3.12 1apyC1 LYS 94 HE3 0.11 0.07 -0.02 -0.04 2.99 3.11 1apyC1 VAL 95 H 0.17 0.38 -0.37 -0.55 8.24 7.87 1apyC1 VAL 95 HA 0.05 0.01 0.37 -0.75 4.13 3.79 1apyC1 VAL 95 HB -0.01 0.13 0.15 -0.04 2.12 2.35 1apyC1 VAL 95 HG13 -0.10 0.03 -0.23 -0.04 0.97 0.62 1apyC1 VAL 95 HG23 -0.21 0.07 -0.07 -0.04 0.95 0.71 1apyC1 LEU 96 H 0.04 0.25 -0.24 -0.55 8.37 7.87 1apyC1 LEU 96 HA -0.01 0.20 0.34 -0.75 4.35 4.14 1apyC1 LEU 96 HB2 0.00 -0.06 -0.12 -0.04 1.64 1.42 1apyC1 LEU 96 HB3 0.01 0.11 0.17 -0.04 1.64 1.89 1apyC1 LEU 96 HG -0.02 0.02 -0.25 -0.04 1.64 1.35 1apyC1 LEU 96 HD13 -0.01 -0.01 -0.19 -0.04 0.93 0.67 1apyC1 LEU 96 HD23 0.00 -0.03 -0.14 -0.04 0.89 0.68 1apyC1 GLU 97 H -0.05 0.36 -0.13 -0.55 8.60 8.24 1apyC1 GLU 97 HA -0.13 0.10 0.61 -0.75 4.29 4.13 1apyC1 GLU 97 HB2 -0.47 0.02 0.08 -0.04 2.09 1.68 1apyC1 GLU 97 HB3 -0.38 -0.04 0.05 -0.04 1.99 1.58 1apyC1 GLU 97 HG2 -0.08 -0.06 -0.05 -0.04 2.34 2.11 1apyC1 GLU 97 HG3 -0.06 0.19 0.04 -0.04 2.34 2.47 1apyC1 HIS 98 H 0.02 0.48 -0.14 -0.55 8.41 8.23 1apyC1 HIS 98 HA 0.06 0.20 1.00 -0.75 4.63 5.13 1apyC1 HIS 98 HB2 0.23 0.12 0.07 -0.04 3.26 3.64 1apyC1 HIS 98 HB3 0.12 -0.07 0.14 -0.04 3.20 3.34 1apyC1 HIS 98 HD2 0.11 -0.03 0.05 -0.04 6.97 7.05 1apyC1 HIS 98 HE1 0.02 -0.03 -0.05 -0.04 7.75 7.65 1apyC1 THR 99 H 0.04 0.45 -0.12 -0.55 8.28 8.10 1apyC1 THR 99 HA -0.01 0.13 0.79 -0.75 4.39 4.55 1apyC1 THR 99 HB -0.14 -0.19 0.18 -0.04 4.32 4.13 1apyC1 THR 99 HG23 0.04 0.00 -0.17 -0.04 1.22 1.05 1apyC1 THR 100 H -0.24 0.08 0.15 -0.55 8.28 7.72 1apyC1 THR 100 HA -0.05 0.27 0.88 -0.75 4.39 4.74 1apyC1 THR 100 HB -0.05 0.00 0.18 -0.04 4.32 4.41 1apyC1 THR 100 HG23 -0.05 0.01 -0.05 -0.04 1.22 1.08 1apyC1 HIS 101 H -0.12 -0.03 -0.06 -0.55 8.41 7.65 1apyC1 HIS 101 HA -0.03 0.11 0.65 -0.75 4.63 4.60 1apyC1 HIS 101 HB2 -0.10 0.04 -0.05 -0.04 3.26 3.11 1apyC1 HIS 101 HB3 -0.07 -0.12 0.05 -0.04 3.20 3.02 1apyC1 HIS 101 HD2 -0.08 0.02 -0.00 -0.04 6.97 6.87 1apyC1 HIS 101 HE1 -0.02 0.02 -0.01 -0.04 7.75 7.70 1apyC1 THR 102 H 0.04 -0.03 0.17 -0.55 8.28 7.91 1apyC1 THR 102 HA 0.00 0.48 0.90 -0.75 4.39 5.02 1apyC1 THR 102 HB -0.01 -0.07 0.09 -0.04 4.32 4.30 1apyC1 THR 102 HG23 -0.01 -0.01 -0.17 -0.04 1.22 0.98 1apyC1 LEU 103 H -0.05 0.04 0.15 -0.55 8.37 7.97 1apyC1 LEU 103 HA -0.06 0.35 0.99 -0.75 4.35 4.88 1apyC1 LEU 103 HB2 -0.04 0.03 -0.25 -0.04 1.64 1.34 1apyC1 LEU 103 HB3 -0.06 -0.03 0.03 -0.04 1.64 1.54 1apyC1 LEU 103 HG -0.06 -0.04 -0.41 -0.04 1.64 1.09 1apyC1 LEU 103 HD13 -0.04 0.02 -0.30 -0.04 0.93 0.57 1apyC1 LEU 103 HD23 -0.04 -0.00 -0.13 -0.04 0.89 0.68 1apyC1 LEU 104 H -0.09 0.59 0.32 -0.55 8.37 8.64 1apyC1 LEU 104 HA -0.12 0.12 0.84 -0.75 4.35 4.44 1apyC1 LEU 104 HB2 -0.22 0.09 0.10 -0.04 1.64 1.58 1apyC1 LEU 104 HB3 -0.13 -0.06 -0.04 -0.04 1.64 1.37 1apyC1 LEU 104 HG -0.17 -0.02 -0.01 -0.04 1.64 1.40 1apyC1 LEU 104 HD13 -0.16 0.05 -0.18 -0.04 0.93 0.59 1apyC1 LEU 104 HD23 -0.80 0.01 -0.06 -0.04 0.89 -0.01 1apyC1 VAL 105 H -0.06 0.18 0.17 -0.55 8.24 7.98 1apyC1 VAL 105 HA -0.03 0.28 1.23 -0.75 4.13 4.86 1apyC1 VAL 105 HB -0.03 0.02 0.08 -0.04 2.12 2.15 1apyC1 VAL 105 HG13 -0.04 -0.02 -0.25 -0.04 0.97 0.61 1apyC1 VAL 105 HG23 -0.04 -0.01 -0.07 -0.04 0.95 0.79 1apyC1 GLY 106 H -0.02 0.52 0.26 -0.55 8.43 8.64 1apyC1 GLY 106 HA2 -0.01 0.47 0.52 -0.51 4.01 4.49 1apyC1 GLY 106 HA3 -0.01 -0.05 0.46 -0.51 4.01 3.90 1apyC1 GLU 107 H 0.00 0.20 0.24 -0.55 8.60 8.49 1apyC1 GLU 107 HA 0.01 0.07 0.51 -0.75 4.29 4.13 1apyC1 GLU 107 HB2 0.01 0.05 0.11 -0.04 2.09 2.22 1apyC1 GLU 107 HB3 0.01 0.03 0.15 -0.04 1.99 2.14 1apyC1 GLU 107 HG2 0.01 0.01 -0.05 -0.04 2.34 2.27 1apyC1 GLU 107 HG3 0.01 0.07 0.01 -0.04 2.34 2.39 1apyC1 SER 108 H 0.01 0.19 -0.16 -0.55 8.46 7.95 1apyC1 SER 108 HA 0.03 0.10 0.58 -0.75 4.49 4.46 1apyC1 SER 108 HB2 -0.00 0.19 0.15 -0.04 3.95 4.25 1apyC1 SER 108 HB3 0.01 0.01 0.06 -0.04 3.93 3.98 1apyC1 ALA 109 H 0.01 0.46 -0.32 -0.55 8.40 8.01 1apyC1 ALA 109 HA 0.08 0.05 0.37 -0.75 4.34 4.08 1apyC1 ALA 109 HB3 0.00 0.03 -0.25 -0.04 1.41 1.15 1apyC1 THR 110 H 0.04 0.21 -0.41 -0.55 8.28 7.57 1apyC1 THR 110 HA 0.03 0.04 0.37 -0.75 4.39 4.08 1apyC1 THR 110 HB 0.03 0.17 0.12 -0.04 4.32 4.59 1apyC1 THR 110 HG23 0.02 -0.00 -0.15 -0.04 1.22 1.04 1apyC1 THR 111 H 0.06 0.35 -0.18 -0.55 8.28 7.96 1apyC1 THR 111 HA 0.04 0.05 0.42 -0.75 4.39 4.14 1apyC1 THR 111 HB 0.07 0.17 0.17 -0.04 4.32 4.69 1apyC1 THR 111 HG23 0.05 -0.00 -0.10 -0.04 1.22 1.12 1apyC1 PHE 112 H 0.20 0.37 -0.29 -0.55 8.34 8.06 1apyC1 PHE 112 HA 0.03 0.05 0.38 -0.75 4.62 4.33 1apyC1 PHE 112 HB2 0.02 -0.00 0.07 -0.04 3.15 3.20 1apyC1 PHE 112 HB3 0.00 0.08 0.13 -0.04 3.06 3.22 1apyC1 PHE 112 HD2 0.01 0.01 -0.09 -0.04 7.28 7.17 1apyC1 PHE 112 HE2 0.05 0.06 -0.15 -0.04 7.38 7.29 1apyC1 PHE 112 HZ 0.12 0.13 -0.44 -0.04 7.32 7.08 1apyC1 ALA 113 H 0.11 0.51 -0.25 -0.55 8.40 8.22 1apyC1 ALA 113 HA -0.16 -0.00 0.25 -0.75 4.34 3.67 1apyC1 ALA 113 HB3 -0.11 0.01 0.01 -0.04 1.41 1.29 1apyC1 GLN 114 H 0.02 0.52 -0.28 -0.55 8.47 8.18 1apyC1 GLN 114 HA 0.06 0.23 0.49 -0.75 4.36 4.39 1apyC1 GLN 114 HB2 0.01 0.10 0.14 -0.04 2.15 2.36 1apyC1 GLN 114 HB3 0.01 -0.05 0.04 -0.04 2.02 1.98 1apyC1 GLN 114 HG2 0.03 0.04 -0.00 -0.04 2.40 2.43 1apyC1 GLN 114 HG3 0.03 0.18 -0.01 -0.04 2.39 2.56 1apyC1 GLN 114 HE21 0.01 -0.04 0.00 -0.04 6.97 6.90 1apyC1 GLN 114 HE22 0.01 0.03 0.02 -0.04 7.69 7.71 1apyC1 SER 115 H -0.07 0.47 -0.19 -0.55 8.46 8.12 1apyC1 SER 115 HA -0.06 0.01 0.45 -0.75 4.49 4.14 1apyC1 SER 115 HB2 -0.19 0.19 0.18 -0.04 3.95 4.10 1apyC1 SER 115 HB3 -0.10 -0.06 0.05 -0.04 3.93 3.78 1apyC1 MET 116 H -0.18 0.32 -0.35 -0.55 8.47 7.71 1apyC1 MET 116 HA -0.17 0.11 0.57 -0.75 4.52 4.28 1apyC1 MET 116 HB2 0.08 0.01 0.04 -0.04 2.15 2.23 1apyC1 MET 116 HB3 0.09 -0.07 0.11 -0.04 2.03 2.12 1apyC1 MET 116 HG2 -0.90 0.12 -0.08 -0.04 2.63 1.73 1apyC1 MET 116 HG3 -0.47 -0.09 -0.10 -0.04 2.56 1.86 1apyC1 MET 116 HE3 -0.23 -0.01 -0.21 -0.04 2.10 1.61 1apyC1 GLY 117 H -0.05 0.41 -0.63 -0.55 8.43 7.62 1apyC1 GLY 117 HA2 -0.10 0.03 0.24 -0.51 4.01 3.67 1apyC1 GLY 117 HA3 -0.21 0.08 0.60 -0.51 4.01 3.97 1apyC1 PHE 118 H 0.20 0.59 0.02 -0.55 8.34 8.60 1apyC1 PHE 118 HA -0.03 0.05 0.62 -0.75 4.62 4.50 1apyC1 PHE 118 HB2 -0.04 0.02 -0.24 -0.04 3.15 2.86 1apyC1 PHE 118 HB3 -0.02 -0.10 -0.08 -0.04 3.06 2.82 1apyC1 PHE 118 HD2 -0.05 0.13 -0.05 -0.04 7.28 7.27 1apyC1 PHE 118 HE2 -0.01 -0.02 -0.10 -0.04 7.38 7.20 1apyC1 PHE 118 HZ 0.03 0.04 -0.32 -0.04 7.32 7.02 1apyC1 ILE 119 H 0.08 0.06 0.13 -0.55 8.25 7.96 1apyC1 ILE 119 HA 0.02 0.13 0.67 -0.75 4.18 4.24 1apyC1 ILE 119 HB 0.00 -0.09 0.14 -0.04 1.89 1.90 1apyC1 ILE 119 HG12 -0.02 0.04 -0.01 -0.04 1.49 1.46 1apyC1 ILE 119 HG13 -0.03 0.06 -0.02 -0.04 1.21 1.18 1apyC1 ILE 119 HG23 -0.01 -0.00 -0.22 -0.04 0.93 0.65 1apyC1 ILE 119 HD13 -0.03 -0.01 0.01 -0.04 0.88 0.80 1apyC1 ASN 120 H 0.02 0.17 0.16 -0.55 8.53 8.33 1apyC1 ASN 120 HA 0.02 0.32 0.70 -0.75 4.76 5.04 1apyC1 ASN 120 HB2 0.02 0.02 0.08 -0.04 2.88 2.97 1apyC1 ASN 120 HB3 0.01 -0.04 0.20 -0.04 2.79 2.91 1apyC1 ASN 120 HD21 0.01 -0.06 -0.06 -0.04 7.03 6.88 1apyC1 ASN 120 HD22 0.02 0.01 -0.05 -0.04 7.74 7.67 1apyC1 GLU 121 H -0.00 0.71 0.31 -0.55 8.60 9.07 1apyC1 GLU 121 HA -0.01 0.10 0.72 -0.75 4.29 4.34 1apyC1 GLU 121 HB2 -0.05 0.01 0.04 -0.04 2.09 2.06 1apyC1 GLU 121 HB3 -0.03 0.05 -0.20 -0.04 1.99 1.77 1apyC1 GLU 121 HG2 -0.03 0.16 -0.13 -0.04 2.34 2.30 1apyC1 GLU 121 HG3 -0.07 -0.03 -0.24 -0.04 2.34 1.96 1apyC1 ASP 122 H -0.01 0.14 0.14 -0.55 8.40 8.13 1apyC1 ASP 122 HA 0.01 0.01 0.53 -0.75 4.63 4.42 1apyC1 ASP 122 HB2 0.01 0.05 0.14 -0.04 2.71 2.87 1apyC1 ASP 122 HB3 0.00 0.06 0.14 -0.04 2.70 2.86 1apyC1 LEU 123 H 0.03 0.10 0.24 -0.55 8.37 8.19 1apyC1 LEU 123 HA 0.08 0.24 0.80 -0.75 4.35 4.72 1apyC1 LEU 123 HB2 0.05 0.04 0.20 -0.04 1.64 1.88 1apyC1 LEU 123 HB3 0.12 -0.06 0.20 -0.04 1.64 1.87 1apyC1 LEU 123 HG 0.02 -0.04 0.04 -0.04 1.64 1.63 1apyC1 LEU 123 HD13 0.04 0.04 -0.03 -0.04 0.93 0.93 1apyC1 LEU 123 HD23 0.02 0.01 -0.36 -0.04 0.89 0.52 1apyC1 SER 124 H 0.05 0.01 -0.10 -0.55 8.46 7.87 1apyC1 SER 124 HA 0.06 0.11 0.66 -0.75 4.49 4.56 1apyC1 SER 124 HB2 0.04 -0.00 -0.03 -0.04 3.95 3.91 1apyC1 SER 124 HB3 0.03 0.06 0.05 -0.04 3.93 4.04 1apyC1 THR 125 H 0.04 0.23 0.26 -0.55 8.28 8.26 1apyC1 THR 125 HA 0.08 0.25 0.73 -0.75 4.39 4.70 1apyC1 THR 125 HB 0.04 -0.05 0.18 -0.04 4.32 4.45 1apyC1 THR 125 HG23 0.16 0.06 -0.14 -0.04 1.22 1.26 1apyC1 SER 126 H 0.04 0.25 0.17 -0.55 8.46 8.38 1apyC1 SER 126 HA 0.03 0.11 0.44 -0.75 4.49 4.32 1apyC1 SER 126 HB2 0.02 0.07 0.07 -0.04 3.95 4.07 1apyC1 SER 126 HB3 0.03 0.06 0.14 -0.04 3.93 4.12 1apyC1 ALA 127 H 0.01 0.08 -0.18 -0.55 8.40 7.77 1apyC1 ALA 127 HA 0.01 0.10 0.42 -0.75 4.34 4.12 1apyC1 ALA 127 HB3 -0.02 0.05 0.08 -0.04 1.41 1.48 1apyC1 SER 128 H 0.01 0.04 -0.14 -0.55 8.46 7.82 1apyC1 SER 128 HA 0.00 0.15 0.53 -0.75 4.49 4.42 1apyC1 SER 128 HB2 -0.01 0.08 -0.08 -0.04 3.95 3.89 1apyC1 SER 128 HB3 -0.03 0.14 -0.21 -0.04 3.93 3.80 1apyC1 GLN 129 H 0.04 0.38 -0.25 -0.55 8.47 8.09 1apyC1 GLN 129 HA 0.09 0.10 0.47 -0.75 4.36 4.28 1apyC1 GLN 129 HB2 0.05 0.09 0.16 -0.04 2.15 2.41 1apyC1 GLN 129 HB3 0.07 -0.00 0.02 -0.04 2.02 2.07 1apyC1 GLN 129 HG2 0.05 0.01 -0.01 -0.04 2.40 2.41 1apyC1 GLN 129 HG3 0.04 0.12 0.01 -0.04 2.39 2.52 1apyC1 GLN 129 HE21 0.03 0.01 -0.10 -0.04 6.97 6.87 1apyC1 GLN 129 HE22 0.03 -0.03 -0.10 -0.04 7.69 7.55 1apyC1 ALA 130 H 0.05 0.41 -0.11 -0.55 8.40 8.20 1apyC1 ALA 130 HA 0.06 0.04 0.47 -0.75 4.34 4.15 1apyC1 ALA 130 HB3 0.03 0.04 0.12 -0.04 1.41 1.56 1apyC1 LEU 131 H 0.05 0.42 -0.12 -0.55 8.37 8.17 1apyC1 LEU 131 HA 0.07 0.02 0.37 -0.75 4.35 4.05 1apyC1 LEU 131 HB2 0.03 0.15 0.22 -0.04 1.64 2.00 1apyC1 LEU 131 HB3 0.04 0.11 0.09 -0.04 1.64 1.84 1apyC1 LEU 131 HG 0.02 0.04 -0.02 -0.04 1.64 1.64 1apyC1 LEU 131 HD13 0.03 -0.01 0.06 -0.04 0.93 0.97 1apyC1 LEU 131 HD23 -0.02 -0.00 0.04 -0.04 0.89 0.86 1apyC1 HIS 132 H 0.18 0.31 -0.44 -0.55 8.41 7.92 1apyC1 HIS 132 HA 0.17 0.10 0.37 -0.75 4.63 4.51 1apyC1 HIS 132 HB2 0.03 0.02 0.06 -0.04 3.26 3.34 1apyC1 HIS 132 HB3 0.08 0.10 0.11 -0.04 3.20 3.45 1apyC1 HIS 132 HD2 0.08 0.07 -0.06 -0.04 6.97 7.02 1apyC1 HIS 132 HE1 0.14 -0.03 -0.14 -0.04 7.75 7.69 1apyC1 SER 133 H 0.12 0.43 -0.10 -0.55 8.46 8.36 1apyC1 SER 133 HA -0.09 0.05 0.60 -0.75 4.49 4.29 1apyC1 SER 133 HB2 0.02 -0.05 0.06 -0.04 3.95 3.93 1apyC1 SER 133 HB3 0.05 -0.01 0.12 -0.04 3.93 4.05 1apyC1 ASP 134 H 0.08 0.67 -0.09 -0.55 8.40 8.51 1apyC1 ASP 134 HA 0.02 0.02 0.48 -0.75 4.63 4.39 1apyC1 ASP 134 HB2 0.08 0.13 0.11 -0.04 2.71 2.99 1apyC1 ASP 134 HB3 0.06 -0.01 0.00 -0.04 2.70 2.71 1apyC1 TRP 135 H 0.25 0.35 -0.30 -0.55 7.97 7.73 1apyC1 TRP 135 HA -0.02 0.10 0.39 -0.75 4.62 4.35 1apyC1 TRP 135 HB2 0.02 0.06 0.08 -0.04 3.23 3.36 1apyC1 TRP 135 HB3 -0.03 0.13 0.17 -0.04 3.23 3.45 1apyC1 TRP 135 HD1 0.01 0.19 -0.31 -0.04 7.22 7.07 1apyC1 TRP 135 HE1 0.02 0.40 -0.56 -0.04 10.20 10.01 1apyC1 TRP 135 HE3 -0.09 0.15 -0.01 -0.04 7.59 7.59 1apyC1 TRP 135 HZ2 0.15 0.02 -0.05 -0.04 7.44 7.52 1apyC1 TRP 135 HZ3 0.22 0.16 0.07 -0.04 7.13 7.54 1apyC1 TRP 135 HH2 0.19 -0.12 0.03 -0.04 7.19 7.25 1apyC1 LEU 136 H 0.00 0.40 -0.23 -0.55 8.37 8.00 1apyC1 LEU 136 HA -0.59 0.01 0.42 -0.75 4.35 3.43 1apyC1 LEU 136 HB2 -0.15 0.08 0.21 -0.04 1.64 1.74 1apyC1 LEU 136 HB3 -0.17 -0.04 -0.00 -0.04 1.64 1.39 1apyC1 LEU 136 HG -0.14 0.13 0.07 -0.04 1.64 1.66 1apyC1 LEU 136 HD13 -0.17 -0.02 -0.02 -0.04 0.93 0.68 1apyC1 LEU 136 HD23 -0.19 -0.01 0.02 -0.04 0.89 0.67 1apyC1 ALA 137 H -0.09 0.51 -0.16 -0.55 8.40 8.12 1apyC1 ALA 137 HA -0.09 0.01 0.43 -0.75 4.34 3.94 1apyC1 ALA 137 HB3 -0.04 0.02 0.13 -0.04 1.41 1.48 1apyC1 ARG 138 H -0.13 0.29 -0.59 -0.55 8.46 7.48 1apyC1 ARG 138 HA -0.08 0.03 0.44 -0.75 4.34 3.97 1apyC1 ARG 138 HB2 -0.03 0.20 0.17 -0.04 1.90 2.20 1apyC1 ARG 138 HB3 -0.12 0.05 0.13 -0.04 1.80 1.82 1apyC1 ARG 138 HG2 -0.05 -0.01 0.14 -0.04 1.67 1.71 1apyC1 ARG 138 HG3 -0.02 -0.08 0.06 -0.04 1.67 1.59 1apyC1 ARG 138 HD2 0.05 0.26 0.12 -0.04 3.22 3.61 1apyC1 ARG 138 HD3 0.03 -0.10 0.03 -0.04 3.22 3.13 1apyC1 ASN 139 H -0.21 0.34 -0.76 -0.55 8.53 7.35 1apyC1 ASN 139 HA -0.22 -0.02 0.29 -0.75 4.76 4.05 1apyC1 ASN 139 HB2 -0.17 0.12 -0.19 -0.04 2.88 2.61 1apyC1 ASN 139 HB3 -0.19 0.21 0.24 -0.04 2.79 3.01 1apyC1 ASN 139 HD21 -0.07 -0.10 0.01 -0.04 7.03 6.83 1apyC1 ASN 139 HD22 -0.11 0.00 -0.14 -0.04 7.74 7.46 1apyC1 CYS 140 H -0.67 0.36 -0.14 -0.55 8.50 7.50 1apyC1 CYS 140 HA -2.30 0.03 0.07 -0.75 4.58 1.62 1apyC1 CYS 140 HB2 -0.34 0.25 -0.39 -0.04 2.97 2.44 1apyC1 CYS 140 HB3 -0.51 -0.08 0.07 -0.04 2.97 2.40 1apyC1 GLN 141 H -0.28 0.22 -0.21 -0.55 8.47 7.66 1apyC1 GLN 141 HA 0.10 0.06 0.80 -0.75 4.36 4.56 1apyC1 GLN 141 HB2 -0.02 -0.01 0.05 -0.04 2.15 2.13 1apyC1 GLN 141 HB3 0.01 -0.10 -0.02 -0.04 2.02 1.87 1apyC1 GLN 141 HG2 -0.13 0.20 -0.40 -0.04 2.40 2.04 1apyC1 GLN 141 HG3 -0.07 -0.07 -0.09 -0.04 2.39 2.11 1apyC1 GLN 141 HE21 -0.02 0.16 -0.33 -0.04 6.97 6.73 1apyC1 GLN 141 HE22 -0.11 0.42 -0.52 -0.04 7.69 7.44 1apyC1 PRO 142 HA 0.08 0.11 0.43 -0.51 4.44 4.54 1apyC1 PRO 142 HB2 -0.10 0.04 0.03 -0.04 2.28 2.22 1apyC1 PRO 142 HB3 0.03 -0.00 0.09 -0.04 2.02 2.09 1apyC1 PRO 142 HG2 0.03 0.00 -0.04 -0.04 2.03 1.98 1apyC1 PRO 142 HG3 0.06 -0.02 0.04 -0.04 2.03 2.07 1apyC1 PRO 142 HD2 0.20 0.08 0.36 -0.04 3.68 4.27 1apyC1 PRO 142 HD3 0.12 0.06 0.11 -0.04 3.65 3.90 1apyC1 ASN 143 H -0.09 0.28 0.26 -0.55 8.53 8.43 1apyC1 ASN 143 HA -0.24 0.09 0.60 -0.75 4.76 4.46 1apyC1 ASN 143 HB2 0.49 -0.20 0.17 -0.04 2.88 3.29 1apyC1 ASN 143 HB3 0.50 0.29 -0.07 -0.04 2.79 3.47 1apyC1 ASN 143 HD21 0.12 0.46 0.17 -0.04 7.03 7.73 1apyC1 ASN 143 HD22 0.18 0.57 0.08 -0.04 7.74 8.53 1apyC1 TYR 144 H 0.02 0.12 0.10 -0.55 8.29 7.97 1apyC1 TYR 144 HA 0.02 0.28 0.94 -0.75 4.56 5.05 1apyC1 TYR 144 HB2 -0.16 -0.03 0.11 -0.04 3.06 2.94 1apyC1 TYR 144 HB3 -0.08 0.01 0.16 -0.04 2.98 3.02 1apyC1 TYR 144 HD2 -0.02 -0.00 -0.03 -0.04 7.15 7.06 1apyC1 TYR 144 HE2 -0.02 0.02 -0.08 -0.04 6.85 6.74 1apyC1 TRP 145 H 0.22 0.14 -0.16 -0.55 7.97 7.62 1apyC1 TRP 145 HA -0.05 0.13 0.71 -0.75 4.62 4.66 1apyC1 TRP 145 HB2 -0.44 0.06 -0.00 -0.04 3.23 2.80 1apyC1 TRP 145 HB3 -0.42 0.03 -0.03 -0.04 3.23 2.77 1apyC1 TRP 145 HD1 0.04 -0.01 0.01 -0.04 7.22 7.22 1apyC1 TRP 145 HE1 0.29 -0.02 -0.00 -0.04 10.20 10.42 1apyC1 TRP 145 HE3 -0.08 0.06 -0.03 -0.04 7.59 7.50 1apyC1 TRP 145 HZ2 0.19 -0.04 -0.00 -0.04 7.44 7.56 1apyC1 TRP 145 HZ3 0.08 0.03 -0.05 -0.04 7.13 7.14 1apyC1 TRP 145 HH2 0.12 0.00 -0.01 -0.04 7.19 7.27 1apyC1 ARG 146 H 0.20 0.34 0.16 -0.55 8.46 8.61 1apyC1 ARG 146 HA 0.06 0.07 0.46 -0.75 4.34 4.18 1apyC1 ARG 146 HB2 0.04 -0.06 0.11 -0.04 1.90 1.95 1apyC1 ARG 146 HB3 0.05 0.18 -0.22 -0.04 1.80 1.77 1apyC1 ARG 146 HG2 0.03 -0.01 -0.12 -0.04 1.67 1.54 1apyC1 ARG 146 HG3 0.04 0.01 -0.22 -0.04 1.67 1.47 1apyC1 ARG 146 HD2 0.03 -0.02 -0.05 -0.04 3.22 3.13 1apyC1 ARG 146 HD3 0.03 0.04 -0.10 -0.04 3.22 3.15 1apyC1 ASN 147 H 0.04 0.13 0.14 -0.55 8.53 8.30 1apyC1 ASN 147 HA 0.04 0.02 0.38 -0.75 4.76 4.45 1apyC1 ASN 147 HB2 0.06 0.13 0.01 -0.04 2.88 3.04 1apyC1 ASN 147 HB3 0.05 -0.01 0.19 -0.04 2.79 2.97 1apyC1 ASN 147 HD21 0.03 0.00 -0.03 -0.04 7.03 6.99 1apyC1 ASN 147 HD22 0.03 0.03 -0.05 -0.04 7.74 7.71 1apyC1 VAL 148 H 0.04 0.16 -0.04 -0.55 8.24 7.86 1apyC1 VAL 148 HA 0.06 0.15 0.67 -0.75 4.13 4.26 1apyC1 VAL 148 HB 0.06 -0.09 0.00 -0.04 2.12 2.05 1apyC1 VAL 148 HG13 0.21 0.05 -0.32 -0.04 0.97 0.87 1apyC1 VAL 148 HG23 -0.17 -0.01 -0.31 -0.04 0.95 0.42 1apyC1 ILE 149 H 0.06 0.68 0.32 -0.55 8.25 8.76 1apyC1 ILE 149 HA 0.07 0.02 0.58 -0.75 4.18 4.09 1apyC1 ILE 149 HB -0.00 -0.02 0.03 -0.04 1.89 1.86 1apyC1 ILE 149 HG12 0.02 0.09 -0.12 -0.04 1.49 1.44 1apyC1 ILE 149 HG13 0.00 0.02 -0.04 -0.04 1.21 1.15 1apyC1 ILE 149 HG23 0.02 -0.03 -0.16 -0.04 0.93 0.72 1apyC1 ILE 149 HD13 -0.00 -0.01 -0.10 -0.04 0.88 0.73 1apyC1 PRO 150 HA 0.01 0.00 0.33 -0.51 4.44 4.27 1apyC1 PRO 150 HB2 -0.04 0.01 0.01 -0.04 2.28 2.22 1apyC1 PRO 150 HB3 -0.20 0.00 0.08 -0.04 2.02 1.86 1apyC1 PRO 150 HG2 0.01 0.08 -0.22 -0.04 2.03 1.86 1apyC1 PRO 150 HG3 -0.19 0.11 0.01 -0.04 2.03 1.92 1apyC1 PRO 150 HD2 -0.19 0.25 0.50 -0.04 3.68 4.20 1apyC1 PRO 150 HD3 -0.13 0.04 0.11 -0.04 3.65 3.63 1apyC1 ASP 151 H 0.19 0.09 0.11 -0.55 8.40 8.24 1apyC1 ASP 151 HA 0.10 0.16 0.47 -0.75 4.63 4.61 1apyC1 ASP 151 HB2 0.13 0.03 0.16 -0.04 2.71 2.99 1apyC1 ASP 151 HB3 0.20 -0.00 0.17 -0.04 2.70 3.03 1apyC1 PRO 152 HA 0.16 0.31 0.34 -0.51 4.44 4.74 1apyC1 PRO 152 HB2 -0.06 0.04 -0.07 -0.04 2.28 2.15 1apyC1 PRO 152 HB3 -0.51 -0.01 -0.06 -0.04 2.02 1.40 1apyC1 PRO 152 HG2 0.01 0.02 -0.03 -0.04 2.03 1.99 1apyC1 PRO 152 HG3 -0.02 -0.11 -0.20 -0.04 2.03 1.66 1apyC1 PRO 152 HD2 0.04 -0.02 0.23 -0.04 3.68 3.89 1apyC1 PRO 152 HD3 0.01 0.37 0.10 -0.04 3.65 4.09 1apyC1 SER 153 H 0.02 -0.01 -0.45 -0.55 8.46 7.47 1apyC1 SER 153 HA -0.01 0.18 0.60 -0.75 4.49 4.51 1apyC1 SER 153 HB2 -0.02 0.02 0.13 -0.04 3.95 4.04 1apyC1 SER 153 HB3 0.00 -0.04 0.05 -0.04 3.93 3.90 1apyC1 LYS 154 H -0.04 0.30 -0.31 -0.55 8.42 7.80 1apyC1 LYS 154 HA -0.25 0.19 0.85 -0.75 4.32 4.36 1apyC1 LYS 154 HB2 -0.36 -0.05 0.05 -0.04 1.87 1.46 1apyC1 LYS 154 HB3 -0.99 -0.02 -0.01 -0.04 1.79 0.73 1apyC1 LYS 154 HG2 -0.20 0.06 0.01 -0.04 1.46 1.29 1apyC1 LYS 154 HG3 -0.12 -0.07 -0.38 -0.04 1.46 0.85 1apyC1 LYS 154 HD2 -0.03 -0.07 -0.03 -0.04 1.69 1.52 1apyC1 LYS 154 HD3 -0.18 0.00 -0.01 -0.04 1.68 1.45 1apyC1 LYS 154 HE2 -0.07 0.03 -0.01 -0.04 2.99 2.90 1apyC1 LYS 154 HE3 -0.04 -0.02 -0.04 -0.04 2.99 2.86 1apyC1 TYR 155 H 0.03 0.45 0.18 -0.55 8.29 8.40 1apyC1 TYR 155 HA -0.09 0.23 1.08 -0.75 4.56 5.03 1apyC1 TYR 155 HB2 -0.03 -0.02 -0.13 -0.04 3.06 2.84 1apyC1 TYR 155 HB3 -0.11 0.01 0.09 -0.04 2.98 2.94 1apyC1 TYR 155 HD2 -0.04 -0.00 -0.00 -0.04 7.15 7.06 1apyC1 TYR 155 HE2 -0.03 -0.04 -0.01 -0.04 6.85 6.73 1apyC1 CYS 156 H -0.02 0.03 0.10 -0.55 8.50 8.06 1apyC1 CYS 156 HA -0.16 0.13 0.49 -0.75 4.58 4.29 1apyC1 CYS 156 HB2 -0.17 -0.00 0.04 -0.04 2.97 2.80 1apyC1 CYS 156 HB3 -0.23 -0.05 0.05 -0.04 2.97 2.70 1apyC1 GLY 157 H -0.39 0.01 0.03 -0.55 8.43 7.54 1apyC1 GLY 157 HA2 -1.43 0.28 0.15 -0.51 4.01 2.50 1apyC1 GLY 157 HA3 -0.94 -0.13 0.22 -0.51 4.01 2.65 1apyC1 PRO 158 HA -0.34 -0.06 0.37 -0.51 4.44 3.90 1apyC1 PRO 158 HB2 -0.14 0.06 0.03 -0.04 2.28 2.19 1apyC1 PRO 158 HB3 -0.10 0.01 0.10 -0.04 2.02 1.99 1apyC1 PRO 158 HG2 -0.08 0.01 0.09 -0.04 2.03 2.01 1apyC1 PRO 158 HG3 -0.08 -0.02 0.06 -0.04 2.03 1.95 1apyC1 PRO 158 HD2 -0.16 0.07 0.18 -0.04 3.68 3.73 1apyC1 PRO 158 HD3 -0.14 0.15 0.47 -0.04 3.65 4.09 1apyC1 TYR 159 H -0.40 0.04 0.16 -0.55 8.29 7.55 1apyC1 TYR 159 HA -0.26 0.46 0.94 -0.75 4.56 4.94 1apyC1 TYR 159 HB2 -1.29 -0.09 -0.01 -0.04 3.06 1.63 1apyC1 TYR 159 HB3 -0.42 -0.03 -0.03 -0.04 2.98 2.46 1apyC1 TYR 159 HD2 -1.23 0.04 -0.23 -0.04 7.15 5.69 1apyC1 TYR 159 HE2 -0.32 0.02 -0.27 -0.04 6.85 6.24 1apyC1 LYS 160 H 0.05 0.32 0.26 -0.55 8.42 8.50 1apyC1 LYS 160 HA 0.06 0.07 0.66 -0.75 4.32 4.36 1apyC1 LYS 160 HB2 0.00 0.05 -0.06 -0.04 1.87 1.82 1apyC1 LYS 160 HB3 -0.01 0.04 -0.18 -0.04 1.79 1.60 1apyC1 LYS 160 HG2 0.02 0.10 -0.31 -0.04 1.46 1.23 1apyC1 LYS 160 HG3 0.02 -0.02 0.04 -0.04 1.46 1.47 1apyC1 LYS 160 HD2 -0.01 -0.04 -0.05 -0.04 1.69 1.56 1apyC1 LYS 160 HD3 -0.01 -0.02 -0.09 -0.04 1.68 1.51 1apyC1 LYS 160 HE2 0.00 0.04 -0.04 -0.04 2.99 2.95 1apyC1 LYS 160 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 1apyC1 PRO 161 HA 0.07 0.24 0.74 -0.51 4.44 4.98 1apyC1 PRO 161 HB2 0.05 -0.02 0.06 -0.04 2.28 2.32 1apyC1 PRO 161 HB3 0.08 0.08 0.19 -0.04 2.02 2.33 1apyC1 PRO 161 HG2 0.05 0.01 0.14 -0.04 2.03 2.19 1apyC1 PRO 161 HG3 0.06 0.02 0.11 -0.04 2.03 2.19 1apyC1 PRO 161 HD2 0.07 0.09 0.27 -0.04 3.68 4.07 1apyC1 PRO 161 HD3 0.11 0.12 0.17 -0.04 3.65 4.01 1apyC1 PRO 162 HA 0.02 0.12 0.22 -0.51 4.44 4.29 1apyC1 PRO 162 HB2 0.02 0.01 0.02 -0.04 2.28 2.29 1apyC1 PRO 162 HB3 0.02 0.02 -0.03 -0.04 2.02 2.00 1apyC1 PRO 162 HG2 0.03 0.02 0.01 -0.04 2.03 2.04 1apyC1 PRO 162 HG3 0.03 0.01 -0.04 -0.04 2.03 1.98 1apyC1 PRO 162 HD2 0.05 0.20 0.15 -0.04 3.68 4.04 1apyC1 PRO 162 HD3 0.04 0.06 -0.05 -0.04 3.65 3.66