============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. PHE 6 1.000 -2.049 38.250 -0.427 -99.200 -91.000 PHE 8 1.000 -1.974 38.572 -5.842 -99.200 -91.000 PHE 11 1.000 2.090 36.767 -9.203 -99.200 -91.000 PHE 20 1.000 5.278 43.784 -10.056 -99.200 -91.000 TYR 48 0.840 -1.758 42.091 -0.556 -99.200 -91.000 TRP 55 1.040 2.997 43.263 16.548 -99.200 -91.000 TRP6 55 1.020 3.205 44.817 18.305 -99.200 -91.000 PHE 65 1.000 2.339 34.189 8.325 -99.200 -91.000 PHE 69 1.000 6.118 30.517 -0.634 -99.200 -91.000 PHE 71 1.000 10.660 28.175 -4.760 -99.200 -91.000 TYR 79 0.840 26.106 33.934 -16.183 -99.200 -91.000 PHE 87 1.000 6.295 34.231 2.800 -99.200 -91.000 PHE 88 1.000 10.773 40.678 1.933 -99.200 -91.000 HIS 116 0.900 13.114 45.812 11.775 -99.200 -91.000 PHE 117 1.000 15.837 39.841 6.600 -99.200 -91.000 PHE 122 1.000 11.816 28.129 0.087 -99.200 -91.000 TYR 125 0.840 27.656 30.812 -4.621 -99.200 -91.000 TYR 130 0.840 26.448 37.253 3.557 -99.200 -91.000 HIS 137 0.900 21.500 27.165 2.712 -99.200 -91.000 TRP 153 1.040 14.881 22.238 -1.137 -99.200 -91.000 TRP6 153 1.020 15.114 24.159 -2.502 -99.200 -91.000 TYR 167 0.840 3.928 33.264 13.630 -99.200 -91.000 PHE 204 1.000 3.147 38.638 5.853 -99.200 -91.000 PHE 206 1.000 6.650 34.830 -2.592 -99.200 -91.000 HIS 218 0.900 16.675 33.834 -8.476 -99.200 -91.000 TRP 223 1.040 1.944 34.646 -1.622 -99.200 -91.000 TRP6 223 1.020 2.498 36.903 -1.239 -99.200 -91.000 PHE 225 1.000 -0.618 36.511 4.333 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ritA1 ALA 1 HA 0.02 -0.08 0.20 -0.75 4.34 3.73 1ritA1 ALA 1 HB3 0.02 -0.02 -0.13 -0.04 1.41 1.24 1ritA1 GLU 2 H 0.03 0.48 0.16 -0.55 8.60 8.73 1ritA1 GLU 2 HA 0.02 0.12 0.73 -0.75 4.29 4.41 1ritA1 GLU 2 HB2 0.03 -0.01 0.11 -0.04 2.09 2.17 1ritA1 GLU 2 HB3 0.04 0.02 0.27 -0.04 1.99 2.28 1ritA1 GLU 2 HG2 0.04 -0.03 -0.17 -0.04 2.34 2.15 1ritA1 GLU 2 HG3 0.03 0.03 0.01 -0.04 2.34 2.36 1ritA1 THR 3 H 0.02 0.25 0.21 -0.55 8.28 8.22 1ritA1 THR 3 HA 0.03 0.30 1.31 -0.75 4.39 5.27 1ritA1 THR 3 HB -0.00 -0.01 0.05 -0.04 4.32 4.32 1ritA1 THR 3 HG23 -0.03 0.04 -0.16 -0.04 1.22 1.03 1ritA1 VAL 4 H 0.05 0.55 0.38 -0.55 8.24 8.67 1ritA1 VAL 4 HA 0.05 0.16 0.90 -0.75 4.13 4.50 1ritA1 VAL 4 HB 0.19 -0.08 0.05 -0.04 2.12 2.24 1ritA1 VAL 4 HG13 0.12 0.01 -0.03 -0.04 0.97 1.03 1ritA1 VAL 4 HG23 0.12 0.02 -0.09 -0.04 0.95 0.95 1ritA1 SER 5 H 0.02 0.23 0.12 -0.55 8.46 8.28 1ritA1 SER 5 HA -0.23 0.23 0.77 -0.75 4.49 4.50 1ritA1 SER 5 HB2 -0.17 0.09 0.18 -0.04 3.95 4.00 1ritA1 SER 5 HB3 -0.10 -0.01 -0.19 -0.04 3.93 3.59 1ritA1 PHE 6 H -0.78 0.37 0.32 -0.55 8.34 7.70 1ritA1 PHE 6 HA -0.27 0.20 0.92 -0.75 4.62 4.72 1ritA1 PHE 6 HB2 -0.63 -0.03 0.14 -0.04 3.15 2.59 1ritA1 PHE 6 HB3 -0.29 0.03 -0.01 -0.04 3.06 2.75 1ritA1 PHE 6 HD2 -0.85 0.01 -0.20 -0.04 7.28 6.20 1ritA1 PHE 6 HE2 -1.84 0.01 -0.14 -0.04 7.38 5.38 1ritA1 PHE 6 HZ -1.65 0.01 -0.09 -0.04 7.32 5.55 1ritA1 ASN 7 H -0.42 0.22 0.18 -0.55 8.53 7.97 1ritA1 ASN 7 HA -0.24 0.15 0.83 -0.75 4.76 4.75 1ritA1 ASN 7 HB2 -0.17 0.10 -0.16 -0.04 2.88 2.61 1ritA1 ASN 7 HB3 -0.14 -0.04 0.07 -0.04 2.79 2.64 1ritA1 ASN 7 HD21 -0.02 -0.00 -0.11 -0.04 7.03 6.85 1ritA1 ASN 7 HD22 -0.06 -0.03 -0.08 -0.04 7.74 7.53 1ritA1 PHE 8 H 0.08 0.97 0.41 -0.55 8.34 9.24 1ritA1 PHE 8 HA -0.10 0.13 1.12 -0.75 4.62 5.02 1ritA1 PHE 8 HB2 0.05 -0.06 0.22 -0.04 3.15 3.32 1ritA1 PHE 8 HB3 -0.75 0.19 0.09 -0.04 3.06 2.55 1ritA1 PHE 8 HD2 0.17 0.04 0.02 -0.04 7.28 7.47 1ritA1 PHE 8 HE2 -0.16 -0.01 -0.05 -0.04 7.38 7.12 1ritA1 PHE 8 HZ -0.02 0.01 -0.06 -0.04 7.32 7.21 1ritA1 ASN 9 H 0.01 0.16 0.24 -0.55 8.53 8.39 1ritA1 ASN 9 HA 0.05 0.13 0.93 -0.75 4.76 5.13 1ritA1 ASN 9 HB2 0.01 -0.01 0.10 -0.04 2.88 2.93 1ritA1 ASN 9 HB3 0.02 0.02 0.12 -0.04 2.79 2.92 1ritA1 ASN 9 HD21 0.00 -0.00 -0.07 -0.04 7.03 6.92 1ritA1 ASN 9 HD22 0.00 0.01 -0.03 -0.04 7.74 7.68 1ritA1 SER 10 H -0.16 0.12 0.23 -0.55 8.46 8.10 1ritA1 SER 10 HA 0.01 0.42 0.74 -0.75 4.49 4.90 1ritA1 SER 10 HB2 0.04 -0.02 0.21 -0.04 3.95 4.14 1ritA1 SER 10 HB3 0.02 0.05 -0.12 -0.04 3.93 3.84 1ritA1 PHE 11 H 0.19 0.22 0.30 -0.55 8.34 8.50 1ritA1 PHE 11 HA 0.05 0.17 0.82 -0.75 4.62 4.90 1ritA1 PHE 11 HB2 0.06 -0.04 -0.30 -0.04 3.15 2.83 1ritA1 PHE 11 HB3 0.10 -0.07 -0.05 -0.04 3.06 3.01 1ritA1 PHE 11 HD2 -0.06 0.11 -0.11 -0.04 7.28 7.18 1ritA1 PHE 11 HE2 0.02 0.03 -0.36 -0.04 7.38 7.04 1ritA1 PHE 11 HZ 0.38 -0.06 -0.29 -0.04 7.32 7.31 1ritA1 SER 12 H 0.25 0.27 0.08 -0.55 8.46 8.52 1ritA1 SER 12 HA 0.11 0.03 0.47 -0.75 4.49 4.34 1ritA1 SER 12 HB2 0.07 0.04 0.07 -0.04 3.95 4.09 1ritA1 SER 12 HB3 0.08 0.13 -0.10 -0.04 3.93 3.99 1ritA1 GLU 13 H 0.08 0.11 0.12 -0.55 8.60 8.36 1ritA1 GLU 13 HA 0.40 0.06 0.43 -0.75 4.29 4.43 1ritA1 GLU 13 HB2 0.06 0.03 0.03 -0.04 2.09 2.17 1ritA1 GLU 13 HB3 0.11 0.02 0.15 -0.04 1.99 2.23 1ritA1 GLU 13 HG2 -0.12 0.01 0.08 -0.04 2.34 2.27 1ritA1 GLU 13 HG3 -0.01 -0.04 0.14 -0.04 2.34 2.39 1ritA1 GLY 14 H 0.14 0.16 0.16 -0.55 8.43 8.33 1ritA1 GLY 14 HA2 0.04 0.01 0.35 -0.51 4.01 3.90 1ritA1 GLY 14 HA3 0.05 0.13 0.52 -0.51 4.01 4.20 1ritA1 ASN 15 H 0.06 0.25 -0.35 -0.55 8.53 7.95 1ritA1 ASN 15 HA 0.01 0.14 0.60 -0.75 4.76 4.76 1ritA1 ASN 15 HB2 0.05 0.10 0.11 -0.04 2.88 3.10 1ritA1 ASN 15 HB3 -0.00 -0.01 0.20 -0.04 2.79 2.94 1ritA1 ASN 15 HD21 0.23 0.01 0.02 -0.04 7.03 7.25 1ritA1 ASN 15 HD22 0.09 0.04 0.04 -0.04 7.74 7.87 1ritA1 PRO 16 HA -0.09 0.12 0.35 -0.51 4.44 4.31 1ritA1 PRO 16 HB2 -0.06 0.02 0.08 -0.04 2.28 2.27 1ritA1 PRO 16 HB3 -0.04 0.04 0.13 -0.04 2.02 2.11 1ritA1 PRO 16 HG2 -0.03 0.00 0.02 -0.04 2.03 1.98 1ritA1 PRO 16 HG3 -0.02 0.04 0.09 -0.04 2.03 2.10 1ritA1 PRO 16 HD2 -0.00 0.02 0.27 -0.04 3.68 3.93 1ritA1 PRO 16 HD3 -0.01 0.30 0.34 -0.04 3.65 4.24 1ritA1 ALA 17 H -0.07 0.03 -0.61 -0.55 8.40 7.20 1ritA1 ALA 17 HA -0.27 0.12 0.56 -0.75 4.34 4.00 1ritA1 ALA 17 HB3 0.04 -0.00 0.06 -0.04 1.41 1.46 1ritA1 ILE 18 H -0.23 0.48 -0.14 -0.55 8.25 7.81 1ritA1 ILE 18 HA -0.29 0.24 1.15 -0.75 4.18 4.52 1ritA1 ILE 18 HB -0.37 -0.03 0.04 -0.04 1.89 1.50 1ritA1 ILE 18 HG12 -0.11 0.07 -0.14 -0.04 1.49 1.27 1ritA1 ILE 18 HG13 -0.25 -0.10 -0.63 -0.04 1.21 0.19 1ritA1 ILE 18 HG23 -0.73 -0.01 -0.27 -0.04 0.93 -0.12 1ritA1 ILE 18 HD13 -0.58 -0.01 -0.10 -0.04 0.88 0.15 1ritA1 ASN 19 H -0.26 0.66 0.29 -0.55 8.53 8.67 1ritA1 ASN 19 HA -0.28 0.13 0.86 -0.75 4.76 4.73 1ritA1 ASN 19 HB2 -0.12 -0.02 0.04 -0.04 2.88 2.74 1ritA1 ASN 19 HB3 -0.10 0.02 -0.06 -0.04 2.79 2.61 1ritA1 ASN 19 HD21 -0.11 0.06 -0.04 -0.04 7.03 6.89 1ritA1 ASN 19 HD22 -0.09 0.03 -0.09 -0.04 7.74 7.55 1ritA1 PHE 20 H -0.08 0.18 0.14 -0.55 8.34 8.02 1ritA1 PHE 20 HA -0.03 0.25 1.09 -0.75 4.62 5.17 1ritA1 PHE 20 HB2 -0.03 -0.03 0.18 -0.04 3.15 3.23 1ritA1 PHE 20 HB3 -0.04 0.07 -0.00 -0.04 3.06 3.05 1ritA1 PHE 20 HD2 -0.04 0.05 -0.01 -0.04 7.28 7.24 1ritA1 PHE 20 HE2 -0.08 -0.07 -0.11 -0.04 7.38 7.08 1ritA1 PHE 20 HZ -0.02 -0.06 -0.19 -0.04 7.32 7.01 1ritA1 GLN 21 H 0.10 0.53 0.20 -0.55 8.47 8.76 1ritA1 GLN 21 HA 0.04 0.14 0.99 -0.75 4.36 4.78 1ritA1 GLN 21 HB2 0.03 -0.01 0.09 -0.04 2.15 2.22 1ritA1 GLN 21 HB3 0.01 -0.02 -0.00 -0.04 2.02 1.97 1ritA1 GLN 21 HG2 0.01 0.02 -0.10 -0.04 2.40 2.29 1ritA1 GLN 21 HG3 0.01 -0.03 -0.27 -0.04 2.39 2.06 1ritA1 GLN 21 HE21 -0.01 0.14 0.05 -0.04 6.97 7.11 1ritA1 GLN 21 HE22 -0.01 -0.04 -0.01 -0.04 7.69 7.59 1ritA1 GLY 22 H 0.01 0.17 0.19 -0.55 8.43 8.26 1ritA1 GLY 22 HA2 -0.01 0.03 0.40 -0.51 4.01 3.91 1ritA1 GLY 22 HA3 -0.01 0.23 0.96 -0.51 4.01 4.68 1ritA1 ASP 23 H -0.03 0.70 0.37 -0.55 8.40 8.90 1ritA1 ASP 23 HA -0.04 0.12 0.50 -0.75 4.63 4.46 1ritA1 ASP 23 HB2 -0.04 -0.01 0.08 -0.04 2.71 2.70 1ritA1 ASP 23 HB3 -0.05 -0.06 0.10 -0.04 2.70 2.65 1ritA1 VAL 24 H -0.04 0.14 -0.87 -0.55 8.24 6.92 1ritA1 VAL 24 HA -0.11 0.25 0.49 -0.75 4.13 4.00 1ritA1 VAL 24 HB -0.10 -0.05 -0.07 -0.04 2.12 1.85 1ritA1 VAL 24 HG13 -0.21 -0.03 -0.28 -0.04 0.97 0.41 1ritA1 VAL 24 HG23 0.03 0.11 -0.14 -0.04 0.95 0.92 1ritA1 THR 25 H -0.17 0.68 0.26 -0.55 8.28 8.50 1ritA1 THR 25 HA -0.22 0.13 0.85 -0.75 4.39 4.39 1ritA1 THR 25 HB -0.10 0.07 -0.18 -0.04 4.32 4.07 1ritA1 THR 25 HG23 -0.09 0.01 0.02 -0.04 1.22 1.12 1ritA1 VAL 26 H -0.25 0.17 0.08 -0.55 8.24 7.69 1ritA1 VAL 26 HA -0.15 0.16 0.85 -0.75 4.13 4.23 1ritA1 VAL 26 HB -0.11 -0.06 0.12 -0.04 2.12 2.04 1ritA1 VAL 26 HG13 0.04 0.02 -0.29 -0.04 0.97 0.70 1ritA1 VAL 26 HG23 -0.38 -0.00 -0.17 -0.04 0.95 0.36 1ritA1 LEU 27 H -0.04 0.73 0.33 -0.55 8.37 8.85 1ritA1 LEU 27 HA -0.03 0.12 0.50 -0.75 4.35 4.19 1ritA1 LEU 27 HB2 0.01 -0.04 0.10 -0.04 1.64 1.67 1ritA1 LEU 27 HB3 0.00 -0.04 0.05 -0.04 1.64 1.61 1ritA1 LEU 27 HG -0.03 0.07 -0.08 -0.04 1.64 1.56 1ritA1 LEU 27 HD13 -0.01 0.00 -0.06 -0.04 0.93 0.82 1ritA1 LEU 27 HD23 -0.04 -0.00 -0.12 -0.04 0.89 0.69 1ritA1 SER 28 H -0.00 0.18 0.15 -0.55 8.46 8.24 1ritA1 SER 28 HA 0.01 0.13 0.44 -0.75 4.49 4.32 1ritA1 SER 28 HB2 0.01 0.04 0.22 -0.04 3.95 4.18 1ritA1 SER 28 HB3 0.00 0.03 0.16 -0.04 3.93 4.07 1ritA1 ASN 29 H 0.03 0.02 -1.07 -0.55 8.53 6.96 1ritA1 ASN 29 HA 0.03 0.24 0.80 -0.75 4.76 5.07 1ritA1 ASN 29 HB2 0.03 0.06 0.13 -0.04 2.88 3.06 1ritA1 ASN 29 HB3 0.02 -0.00 -0.18 -0.04 2.79 2.59 1ritA1 ASN 29 HD21 0.04 -0.02 -0.08 -0.04 7.03 6.92 1ritA1 ASN 29 HD22 0.04 0.05 -0.01 -0.04 7.74 7.77 1ritA1 GLY 30 H 0.06 0.35 0.08 -0.55 8.43 8.37 1ritA1 GLY 30 HA2 0.13 0.38 0.47 -0.51 4.01 4.48 1ritA1 GLY 30 HA3 0.10 0.06 0.54 -0.51 4.01 4.19 1ritA1 ASN 31 H 0.08 -0.03 -0.18 -0.55 8.53 7.85 1ritA1 ASN 31 HA 0.21 0.35 0.92 -0.75 4.76 5.48 1ritA1 ASN 31 HB2 0.05 -0.15 -0.06 -0.04 2.88 2.68 1ritA1 ASN 31 HB3 0.04 0.01 -0.15 -0.04 2.79 2.64 1ritA1 ASN 31 HD21 0.11 0.03 -0.02 -0.04 7.03 7.12 1ritA1 ASN 31 HD22 0.19 0.23 -0.00 -0.04 7.74 8.12 1ritA1 ILE 32 H -0.06 0.55 0.18 -0.55 8.25 8.37 1ritA1 ILE 32 HA -0.16 0.12 0.86 -0.75 4.18 4.24 1ritA1 ILE 32 HB -0.41 0.05 0.16 -0.04 1.89 1.65 1ritA1 ILE 32 HG12 -0.28 -0.03 -0.18 -0.04 1.49 0.96 1ritA1 ILE 32 HG13 -0.80 0.03 -0.21 -0.04 1.21 0.19 1ritA1 ILE 32 HG23 -0.20 -0.01 -0.33 -0.04 0.93 0.35 1ritA1 ILE 32 HD13 -0.66 0.01 -0.14 -0.04 0.88 0.05 1ritA1 GLN 33 H -0.14 0.71 0.29 -0.55 8.47 8.78 1ritA1 GLN 33 HA -0.06 0.22 0.90 -0.75 4.36 4.67 1ritA1 GLN 33 HB2 -0.06 -0.07 0.00 -0.04 2.15 1.99 1ritA1 GLN 33 HB3 -0.09 0.11 0.22 -0.04 2.02 2.22 1ritA1 GLN 33 HG2 -0.07 0.15 -0.15 -0.04 2.40 2.29 1ritA1 GLN 33 HG3 -0.06 -0.16 0.05 -0.04 2.39 2.18 1ritA1 GLN 33 HE21 -0.07 -0.05 -0.00 -0.04 6.97 6.81 1ritA1 GLN 33 HE22 -0.09 0.15 0.05 -0.04 7.69 7.76 1ritA1 LEU 34 H -0.02 0.64 0.24 -0.55 8.37 8.68 1ritA1 LEU 34 HA -0.06 0.09 0.43 -0.75 4.35 4.05 1ritA1 LEU 34 HB2 0.03 -0.03 0.03 -0.04 1.64 1.63 1ritA1 LEU 34 HB3 -0.02 0.01 -0.18 -0.04 1.64 1.42 1ritA1 LEU 34 HG -0.10 -0.01 -0.22 -0.04 1.64 1.28 1ritA1 LEU 34 HD13 -0.12 -0.01 -0.30 -0.04 0.93 0.46 1ritA1 LEU 34 HD23 -0.03 0.03 -0.33 -0.04 0.89 0.52 1ritA1 THR 35 H -0.01 0.03 -0.03 -0.55 8.28 7.72 1ritA1 THR 35 HA -0.03 0.25 0.94 -0.75 4.39 4.80 1ritA1 THR 35 HB -0.04 0.06 -0.17 -0.04 4.32 4.13 1ritA1 THR 35 HG23 0.09 -0.02 -0.47 -0.04 1.22 0.78 1ritA1 ASN 36 H -0.05 0.09 0.08 -0.55 8.53 8.10 1ritA1 ASN 36 HA -0.07 0.13 0.69 -0.75 4.76 4.76 1ritA1 ASN 36 HB2 -0.05 0.09 0.07 -0.04 2.88 2.95 1ritA1 ASN 36 HB3 -0.05 -0.03 0.08 -0.04 2.79 2.75 1ritA1 ASN 36 HD21 -0.04 0.02 -0.05 -0.04 7.03 6.91 1ritA1 ASN 36 HD22 -0.04 0.05 -0.04 -0.04 7.74 7.67 1ritA1 LEU 37 H -0.09 0.17 0.11 -0.55 8.37 8.02 1ritA1 LEU 37 HA -0.18 0.16 0.44 -0.75 4.35 4.02 1ritA1 LEU 37 HB2 -0.10 -0.04 0.09 -0.04 1.64 1.55 1ritA1 LEU 37 HB3 -0.14 0.05 -0.06 -0.04 1.64 1.46 1ritA1 LEU 37 HG -0.22 0.04 -0.11 -0.04 1.64 1.31 1ritA1 LEU 37 HD13 -0.18 0.02 -0.31 -0.04 0.93 0.42 1ritA1 LEU 37 HD23 -0.10 -0.01 -0.09 -0.04 0.89 0.65 1ritA1 ASN 38 H -0.07 0.01 -0.23 -0.55 8.53 7.70 1ritA1 ASN 38 HA -0.04 0.27 0.72 -0.75 4.76 4.95 1ritA1 ASN 38 HB2 -0.03 -0.03 0.02 -0.04 2.88 2.79 1ritA1 ASN 38 HB3 -0.02 0.02 0.15 -0.04 2.79 2.91 1ritA1 ASN 38 HD21 -0.03 0.01 -0.04 -0.04 7.03 6.93 1ritA1 ASN 38 HD22 -0.03 -0.01 -0.02 -0.04 7.74 7.64 1ritA1 LYS 39 H -0.07 0.30 -0.50 -0.55 8.42 7.61 1ritA1 LYS 39 HA -0.02 0.21 0.99 -0.75 4.32 4.74 1ritA1 LYS 39 HB2 -0.04 -0.04 -0.14 -0.04 1.87 1.61 1ritA1 LYS 39 HB3 -0.03 0.07 -0.04 -0.04 1.79 1.76 1ritA1 LYS 39 HG2 -0.03 0.09 -0.32 -0.04 1.46 1.16 1ritA1 LYS 39 HG3 -0.04 -0.16 -0.23 -0.04 1.46 0.99 1ritA1 LYS 39 HD2 -0.03 -0.02 -0.06 -0.04 1.69 1.54 1ritA1 LYS 39 HD3 -0.03 -0.04 -0.04 -0.04 1.68 1.52 1ritA1 LYS 39 HE2 -0.02 0.07 -0.06 -0.04 2.99 2.94 1ritA1 LYS 39 HE3 -0.02 0.02 -0.05 -0.04 2.99 2.89 1ritA1 VAL 40 H -0.01 0.14 0.09 -0.55 8.24 7.91 1ritA1 VAL 40 HA -0.01 0.24 0.54 -0.75 4.13 4.15 1ritA1 VAL 40 HB -0.00 -0.01 0.06 -0.04 2.12 2.12 1ritA1 VAL 40 HG13 0.01 -0.01 -0.09 -0.04 0.97 0.83 1ritA1 VAL 40 HG23 0.01 0.02 0.00 -0.04 0.95 0.94 1ritA1 ASN 41 H -0.02 0.20 -0.19 -0.55 8.53 7.97 1ritA1 ASN 41 HA -0.02 0.38 0.42 -0.75 4.76 4.78 1ritA1 ASN 41 HB2 -0.01 0.31 0.17 -0.04 2.88 3.31 1ritA1 ASN 41 HB3 -0.01 -0.30 -0.38 -0.04 2.79 2.06 1ritA1 ASN 41 HD21 -0.01 -0.06 -0.12 -0.04 7.03 6.81 1ritA1 ASN 41 HD22 -0.00 -0.16 -0.31 -0.04 7.74 7.23 1ritA1 SER 42 H -0.04 0.16 -0.34 -0.55 8.46 7.70 1ritA1 SER 42 HA -0.03 0.03 0.29 -0.75 4.49 4.02 1ritA1 SER 42 HB2 -0.05 0.20 0.08 -0.04 3.95 4.14 1ritA1 SER 42 HB3 -0.04 -0.01 -0.01 -0.04 3.93 3.83 1ritA1 VAL 43 H -0.03 0.16 0.23 -0.55 8.24 8.05 1ritA1 VAL 43 HA -0.04 0.14 0.66 -0.75 4.13 4.14 1ritA1 VAL 43 HB -0.04 -0.06 0.07 -0.04 2.12 2.05 1ritA1 VAL 43 HG13 -0.07 0.04 -0.13 -0.04 0.97 0.77 1ritA1 VAL 43 HG23 -0.04 0.07 -0.16 -0.04 0.95 0.78 1ritA1 GLY 44 H -0.04 0.43 0.14 -0.55 8.43 8.40 1ritA1 GLY 44 HA2 -0.02 0.14 1.01 -0.51 4.01 4.63 1ritA1 GLY 44 HA3 -0.02 0.27 0.28 -0.51 4.01 4.03 1ritA1 ARG 45 H 0.03 0.83 0.44 -0.55 8.46 9.20 1ritA1 ARG 45 HA 0.05 0.24 1.08 -0.75 4.34 4.96 1ritA1 ARG 45 HB2 0.07 -0.08 -0.06 -0.04 1.90 1.79 1ritA1 ARG 45 HB3 0.13 0.05 0.01 -0.04 1.80 1.96 1ritA1 ARG 45 HG2 -0.06 -0.00 -0.59 -0.04 1.67 0.97 1ritA1 ARG 45 HG3 -0.02 -0.03 -0.17 -0.04 1.67 1.41 1ritA1 ARG 45 HD2 -0.25 -0.01 -0.11 -0.04 3.22 2.81 1ritA1 ARG 45 HD3 -0.17 0.18 -0.02 -0.04 3.22 3.17 1ritA1 VAL 46 H 0.12 0.69 0.36 -0.55 8.24 8.86 1ritA1 VAL 46 HA 0.14 0.23 0.95 -0.75 4.13 4.69 1ritA1 VAL 46 HB 0.11 -0.04 -0.10 -0.04 2.12 2.05 1ritA1 VAL 46 HG13 0.14 0.00 0.03 -0.04 0.97 1.10 1ritA1 VAL 46 HG23 0.17 0.00 -0.09 -0.04 0.95 0.98 1ritA1 LEU 47 H -0.05 0.60 0.29 -0.55 8.37 8.66 1ritA1 LEU 47 HA 0.04 0.23 1.15 -0.75 4.35 5.01 1ritA1 LEU 47 HB2 -0.05 -0.06 -0.07 -0.04 1.64 1.42 1ritA1 LEU 47 HB3 -0.05 0.12 -0.10 -0.04 1.64 1.57 1ritA1 LEU 47 HG 0.04 -0.09 -0.37 -0.04 1.64 1.18 1ritA1 LEU 47 HD13 0.01 0.01 -0.21 -0.04 0.93 0.70 1ritA1 LEU 47 HD23 0.01 0.06 -0.34 -0.04 0.89 0.57 1ritA1 TYR 48 H 0.24 0.65 0.31 -0.55 8.29 8.95 1ritA1 TYR 48 HA -0.12 0.10 0.70 -0.75 4.56 4.49 1ritA1 TYR 48 HB2 -0.12 -0.05 0.14 -0.04 3.06 2.99 1ritA1 TYR 48 HB3 -0.08 -0.02 0.27 -0.04 2.98 3.11 1ritA1 TYR 48 HD2 -0.42 0.09 0.00 -0.04 7.15 6.78 1ritA1 TYR 48 HE2 -0.32 -0.03 -0.02 -0.04 6.85 6.44 1ritA1 ALA 49 H -0.49 0.62 0.29 -0.55 8.40 8.28 1ritA1 ALA 49 HA -0.21 -0.03 0.16 -0.75 4.34 3.50 1ritA1 ALA 49 HB3 -0.31 -0.06 -0.10 -0.04 1.41 0.89 1ritA1 MET 50 H -0.61 0.00 -0.13 -0.55 8.47 7.18 1ritA1 MET 50 HA -0.09 0.13 0.61 -0.75 4.52 4.41 1ritA1 MET 50 HB2 -0.12 -0.06 0.06 -0.04 2.15 2.00 1ritA1 MET 50 HB3 0.06 -0.07 0.03 -0.04 2.03 2.00 1ritA1 MET 50 HG2 0.03 0.32 -0.05 -0.04 2.63 2.89 1ritA1 MET 50 HG3 -0.01 -0.06 0.05 -0.04 2.56 2.50 1ritA1 MET 50 HE3 0.02 -0.01 0.01 -0.04 2.10 2.08 1ritA1 PRO 51 HA -0.02 0.26 0.69 -0.51 4.44 4.86 1ritA1 PRO 51 HB2 -0.03 -0.10 -0.00 -0.04 2.28 2.11 1ritA1 PRO 51 HB3 -0.05 -0.00 0.00 -0.04 2.02 1.93 1ritA1 PRO 51 HG2 -0.04 -0.04 0.06 -0.04 2.03 1.97 1ritA1 PRO 51 HG3 -0.05 0.14 0.04 -0.04 2.03 2.12 1ritA1 PRO 51 HD2 -0.03 0.01 0.23 -0.04 3.68 3.85 1ritA1 PRO 51 HD3 -0.05 0.19 0.28 -0.04 3.65 4.02 1ritA1 VAL 52 H 0.02 0.54 0.31 -0.55 8.24 8.56 1ritA1 VAL 52 HA 0.08 0.14 0.86 -0.75 4.13 4.46 1ritA1 VAL 52 HB 0.24 -0.04 -0.00 -0.04 2.12 2.27 1ritA1 VAL 52 HG13 0.20 0.00 -0.17 -0.04 0.97 0.96 1ritA1 VAL 52 HG23 0.13 0.03 -0.10 -0.04 0.95 0.97 1ritA1 ARG 53 H 0.04 0.17 0.04 -0.55 8.46 8.16 1ritA1 ARG 53 HA -0.07 0.22 0.63 -0.75 4.34 4.37 1ritA1 ARG 53 HB2 -0.06 -0.02 0.01 -0.04 1.90 1.79 1ritA1 ARG 53 HB3 -0.00 -0.02 0.14 -0.04 1.80 1.88 1ritA1 ARG 53 HG2 -0.06 0.01 -0.31 -0.04 1.67 1.27 1ritA1 ARG 53 HG3 -0.14 -0.01 -0.07 -0.04 1.67 1.41 1ritA1 ARG 53 HD2 -0.01 0.01 -0.01 -0.04 3.22 3.17 1ritA1 ARG 53 HD3 0.01 -0.01 -0.09 -0.04 3.22 3.09 1ritA1 ILE 54 H 0.03 0.45 0.32 -0.55 8.25 8.50 1ritA1 ILE 54 HA 0.21 0.04 0.42 -0.75 4.18 4.09 1ritA1 ILE 54 HB 0.30 -0.07 -0.02 -0.04 1.89 2.06 1ritA1 ILE 54 HG12 0.11 0.14 0.10 -0.04 1.49 1.81 1ritA1 ILE 54 HG13 0.51 -0.03 -0.04 -0.04 1.21 1.61 1ritA1 ILE 54 HG23 0.26 0.01 -0.08 -0.04 0.93 1.07 1ritA1 ILE 54 HD13 0.25 -0.01 -0.16 -0.04 0.88 0.92 1ritA1 TRP 55 H -0.15 0.31 0.02 -0.55 7.97 7.61 1ritA1 TRP 55 HA 0.06 0.16 0.69 -0.75 4.62 4.78 1ritA1 TRP 55 HB2 0.05 0.18 0.06 -0.04 3.23 3.47 1ritA1 TRP 55 HB3 0.06 -0.05 -0.05 -0.04 3.23 3.16 1ritA1 TRP 55 HD1 0.04 -0.07 -0.29 -0.04 7.22 6.86 1ritA1 TRP 55 HE1 0.02 0.46 -0.45 -0.04 10.20 10.19 1ritA1 TRP 55 HE3 0.03 0.05 -0.53 -0.04 7.59 7.10 1ritA1 TRP 55 HZ2 0.03 0.05 -0.04 -0.04 7.44 7.43 1ritA1 TRP 55 HZ3 0.02 -0.03 -0.13 -0.04 7.13 6.95 1ritA1 TRP 55 HH2 0.02 -0.01 -0.03 -0.04 7.19 7.13 1ritA1 SER 56 H 0.32 0.50 0.16 -0.55 8.46 8.89 1ritA1 SER 56 HA -0.12 0.20 1.03 -0.75 4.49 4.84 1ritA1 SER 56 HB2 0.04 0.17 -0.03 -0.04 3.95 4.10 1ritA1 SER 56 HB3 0.11 -0.07 0.23 -0.04 3.93 4.16 1ritA1 SER 57 H -0.14 0.23 0.16 -0.55 8.46 8.16 1ritA1 SER 57 HA 0.43 0.15 0.38 -0.75 4.49 4.69 1ritA1 SER 57 HB2 0.11 0.06 0.10 -0.04 3.95 4.18 1ritA1 SER 57 HB3 -0.02 0.03 0.12 -0.04 3.93 4.02 1ritA1 ALA 58 H 0.05 -0.12 -0.48 -0.55 8.40 7.30 1ritA1 ALA 58 HA 0.06 0.22 0.69 -0.75 4.34 4.55 1ritA1 ALA 58 HB3 0.03 -0.01 0.02 -0.04 1.41 1.40 1ritA1 THR 59 H 0.08 -0.06 0.01 -0.55 8.28 7.76 1ritA1 THR 59 HA 0.06 0.15 0.56 -0.75 4.39 4.40 1ritA1 THR 59 HB 0.06 0.07 0.14 -0.04 4.32 4.55 1ritA1 THR 59 HG23 0.05 0.00 0.07 -0.04 1.22 1.29 1ritA1 GLY 60 H 0.17 0.64 0.05 -0.55 8.43 8.75 1ritA1 GLY 60 HA2 0.16 0.04 0.27 -0.51 4.01 3.98 1ritA1 GLY 60 HA3 0.08 0.14 0.62 -0.51 4.01 4.34 1ritA1 ASN 61 H 0.13 -0.13 -0.38 -0.55 8.53 7.60 1ritA1 ASN 61 HA 0.09 0.14 0.47 -0.75 4.76 4.71 1ritA1 ASN 61 HB2 0.11 -0.05 0.06 -0.04 2.88 2.96 1ritA1 ASN 61 HB3 0.10 -0.00 0.07 -0.04 2.79 2.91 1ritA1 ASN 61 HD21 0.05 -0.00 -0.04 -0.04 7.03 7.00 1ritA1 ASN 61 HD22 0.06 0.47 0.01 -0.04 7.74 8.24 1ritA1 VAL 62 H 0.12 0.21 0.22 -0.55 8.24 8.25 1ritA1 VAL 62 HA 0.28 0.20 1.03 -0.75 4.13 4.89 1ritA1 VAL 62 HB 0.14 0.07 0.20 -0.04 2.12 2.49 1ritA1 VAL 62 HG13 0.23 0.03 -0.04 -0.04 0.97 1.15 1ritA1 VAL 62 HG23 0.05 -0.02 -0.13 -0.04 0.95 0.82 1ritA1 ALA 63 H 0.23 0.87 0.37 -0.55 8.40 9.33 1ritA1 ALA 63 HA 0.14 0.06 0.67 -0.75 4.34 4.46 1ritA1 ALA 63 HB3 0.19 -0.02 -0.01 -0.04 1.41 1.53 1ritA1 SER 64 H 0.12 0.40 0.46 -0.55 8.46 8.89 1ritA1 SER 64 HA 0.20 0.18 0.80 -0.75 4.49 4.91 1ritA1 SER 64 HB2 0.03 -0.04 0.22 -0.04 3.95 4.12 1ritA1 SER 64 HB3 -0.00 0.19 0.31 -0.04 3.93 4.39 1ritA1 PHE 65 H -0.19 0.28 0.37 -0.55 8.34 8.24 1ritA1 PHE 65 HA -0.22 0.24 0.99 -0.75 4.62 4.87 1ritA1 PHE 65 HB2 -0.85 0.04 -0.02 -0.04 3.15 2.27 1ritA1 PHE 65 HB3 -0.17 -0.01 -0.17 -0.04 3.06 2.68 1ritA1 PHE 65 HD2 0.01 0.03 -0.35 -0.04 7.28 6.92 1ritA1 PHE 65 HE2 0.22 0.01 -0.15 -0.04 7.38 7.41 1ritA1 PHE 65 HZ 0.35 0.02 -0.14 -0.04 7.32 7.51 1ritA1 LEU 66 H -0.23 0.83 0.40 -0.55 8.37 8.82 1ritA1 LEU 66 HA -0.01 0.31 1.16 -0.75 4.35 5.05 1ritA1 LEU 66 HB2 -0.08 -0.05 0.04 -0.04 1.64 1.52 1ritA1 LEU 66 HB3 -0.13 -0.02 0.24 -0.04 1.64 1.69 1ritA1 LEU 66 HG -0.08 0.00 -0.18 -0.04 1.64 1.35 1ritA1 LEU 66 HD13 -0.05 0.04 0.00 -0.04 0.93 0.89 1ritA1 LEU 66 HD23 -0.07 -0.02 -0.02 -0.04 0.89 0.74 1ritA1 THR 67 H 0.12 0.54 0.29 -0.55 8.28 8.68 1ritA1 THR 67 HA -0.03 0.33 1.30 -0.75 4.39 5.23 1ritA1 THR 67 HB 0.06 -0.11 -0.04 -0.04 4.32 4.18 1ritA1 THR 67 HG23 0.25 -0.01 -0.07 -0.04 1.22 1.35 1ritA1 SER 68 H 0.16 0.65 0.47 -0.55 8.46 9.20 1ritA1 SER 68 HA -0.27 0.35 1.17 -0.75 4.49 4.99 1ritA1 SER 68 HB2 -0.11 0.04 0.10 -0.04 3.95 3.94 1ritA1 SER 68 HB3 -0.06 -0.06 0.00 -0.04 3.93 3.77 1ritA1 PHE 69 H -0.63 0.57 0.46 -0.55 8.34 8.19 1ritA1 PHE 69 HA 0.22 0.11 0.71 -0.75 4.62 4.91 1ritA1 PHE 69 HB2 0.02 0.11 0.20 -0.04 3.15 3.44 1ritA1 PHE 69 HB3 0.35 -0.03 0.03 -0.04 3.06 3.36 1ritA1 PHE 69 HD2 -0.06 0.00 -0.34 -0.04 7.28 6.84 1ritA1 PHE 69 HE2 -0.61 -0.01 -0.14 -0.04 7.38 6.58 1ritA1 PHE 69 HZ 0.12 -0.01 -0.11 -0.04 7.32 7.28 1ritA1 SER 70 H 0.23 0.44 0.38 -0.55 8.46 8.97 1ritA1 SER 70 HA -0.11 0.44 1.24 -0.75 4.49 5.30 1ritA1 SER 70 HB2 -0.04 0.07 0.09 -0.04 3.95 4.03 1ritA1 SER 70 HB3 -0.00 -0.04 -0.04 -0.04 3.93 3.81 1ritA1 PHE 71 H -0.43 0.41 0.41 -0.55 8.34 8.17 1ritA1 PHE 71 HA -0.04 0.14 0.98 -0.75 4.62 4.94 1ritA1 PHE 71 HB2 -0.10 0.03 0.16 -0.04 3.15 3.20 1ritA1 PHE 71 HB3 -0.21 -0.01 -0.09 -0.04 3.06 2.70 1ritA1 PHE 71 HD2 -0.05 0.01 -0.33 -0.04 7.28 6.87 1ritA1 PHE 71 HE2 -0.47 -0.00 -0.13 -0.04 7.38 6.74 1ritA1 PHE 71 HZ -0.44 0.01 -0.11 -0.04 7.32 6.74 1ritA1 GLU 72 H 0.26 0.49 0.38 -0.55 8.60 9.19 1ritA1 GLU 72 HA 0.23 0.31 0.79 -0.75 4.29 4.87 1ritA1 GLU 72 HB2 0.08 0.06 -0.28 -0.04 2.09 1.90 1ritA1 GLU 72 HB3 0.09 -0.07 -0.02 -0.04 1.99 1.95 1ritA1 GLU 72 HG2 0.08 -0.14 -0.27 -0.04 2.34 1.97 1ritA1 GLU 72 HG3 0.08 0.14 -0.43 -0.04 2.34 2.09 1ritA1 MET 73 H 0.20 0.27 0.10 -0.55 8.47 8.49 1ritA1 MET 73 HA 0.10 0.42 1.05 -0.75 4.52 5.34 1ritA1 MET 73 HB2 0.21 -0.05 0.09 -0.04 2.15 2.36 1ritA1 MET 73 HB3 0.15 0.06 -0.04 -0.04 2.03 2.16 1ritA1 MET 73 HG2 0.31 0.09 -0.01 -0.04 2.63 2.98 1ritA1 MET 73 HG3 0.24 -0.10 -0.32 -0.04 2.56 2.34 1ritA1 MET 73 HE3 0.43 0.01 -0.08 -0.04 2.10 2.43 1ritA1 LYS 74 H 0.02 0.20 0.10 -0.55 8.42 8.19 1ritA1 LYS 74 HA 0.03 -0.07 0.90 -0.75 4.32 4.42 1ritA1 LYS 74 HB2 0.02 -0.04 0.07 -0.04 1.87 1.88 1ritA1 LYS 74 HB3 -0.00 0.02 0.11 -0.04 1.79 1.88 1ritA1 LYS 74 HG2 0.01 0.22 0.01 -0.04 1.46 1.66 1ritA1 LYS 74 HG3 0.02 -0.07 0.06 -0.04 1.46 1.43 1ritA1 LYS 74 HD2 0.01 -0.02 0.01 -0.04 1.69 1.66 1ritA1 LYS 74 HD3 0.00 0.00 -0.00 -0.04 1.68 1.64 1ritA1 LYS 74 HE2 0.01 0.03 0.00 -0.04 2.99 2.98 1ritA1 LYS 74 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95 1ritA1 ASP 75 H 0.02 0.04 0.20 -0.55 8.40 8.11 1ritA1 ASP 75 HA -0.00 0.14 0.54 -0.75 4.63 4.56 1ritA1 ASP 75 HB2 0.02 -0.04 0.05 -0.04 2.71 2.70 1ritA1 ASP 75 HB3 0.03 0.07 0.09 -0.04 2.70 2.86 1ritA1 ILE 76 H 0.04 0.33 0.09 -0.55 8.25 8.16 1ritA1 ILE 76 HA 0.03 0.08 0.79 -0.75 4.18 4.32 1ritA1 ILE 76 HB 0.03 0.04 -0.04 -0.04 1.89 1.87 1ritA1 ILE 76 HG12 -0.07 0.01 -0.12 -0.04 1.49 1.27 1ritA1 ILE 76 HG13 0.13 0.09 -0.06 -0.04 1.21 1.32 1ritA1 ILE 76 HG23 -0.06 -0.01 -0.26 -0.04 0.93 0.55 1ritA1 ILE 76 HD13 -0.38 -0.01 -0.18 -0.04 0.88 0.27 1ritA1 LYS 77 H 0.05 0.10 0.05 -0.55 8.42 8.06 1ritA1 LYS 77 HA 0.04 -0.07 0.38 -0.75 4.32 3.91 1ritA1 LYS 77 HB2 0.03 -0.01 0.13 -0.04 1.87 1.98 1ritA1 LYS 77 HB3 0.05 0.03 0.06 -0.04 1.79 1.88 1ritA1 LYS 77 HG2 0.01 0.05 -0.15 -0.04 1.46 1.33 1ritA1 LYS 77 HG3 0.01 -0.04 0.05 -0.04 1.46 1.44 1ritA1 LYS 77 HD2 0.01 -0.01 0.02 -0.04 1.69 1.66 1ritA1 LYS 77 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 1ritA1 LYS 77 HE2 0.00 -0.01 0.00 -0.04 2.99 2.94 1ritA1 LYS 77 HE3 0.00 -0.00 -0.00 -0.04 2.99 2.95 1ritA1 ASP 78 H 0.01 0.03 0.18 -0.55 8.40 8.07 1ritA1 ASP 78 HA -0.06 -0.04 0.38 -0.75 4.63 4.15 1ritA1 ASP 78 HB2 -0.11 0.22 -0.04 -0.04 2.71 2.73 1ritA1 ASP 78 HB3 -0.21 -0.01 0.24 -0.04 2.70 2.69 1ritA1 TYR 79 H 0.07 0.10 0.07 -0.55 8.29 7.97 1ritA1 TYR 79 HA -0.01 0.13 0.75 -0.75 4.56 4.67 1ritA1 TYR 79 HB2 -0.02 0.28 -0.09 -0.04 3.06 3.20 1ritA1 TYR 79 HB3 -0.03 0.03 -0.04 -0.04 2.98 2.90 1ritA1 TYR 79 HD2 -0.03 0.08 -0.16 -0.04 7.15 7.00 1ritA1 TYR 79 HE2 -0.02 0.01 -0.03 -0.04 6.85 6.77 1ritA1 ASP 80 H 0.15 0.54 0.36 -0.55 8.40 8.90 1ritA1 ASP 80 HA 0.10 0.10 0.66 -0.75 4.63 4.73 1ritA1 ASP 80 HB2 -0.01 -0.08 0.07 -0.04 2.71 2.65 1ritA1 ASP 80 HB3 0.15 0.05 0.01 -0.04 2.70 2.87 1ritA1 PRO 81 HA 0.03 0.13 0.47 -0.51 4.44 4.56 1ritA1 PRO 81 HB2 0.09 0.07 0.19 -0.04 2.28 2.59 1ritA1 PRO 81 HB3 0.06 -0.03 0.03 -0.04 2.02 2.03 1ritA1 PRO 81 HG2 0.05 -0.01 0.14 -0.04 2.03 2.17 1ritA1 PRO 81 HG3 0.05 -0.01 0.11 -0.04 2.03 2.14 1ritA1 PRO 81 HD2 0.10 0.06 0.29 -0.04 3.68 4.09 1ritA1 PRO 81 HD3 0.08 0.36 0.44 -0.04 3.65 4.49 1ritA1 ALA 82 H 0.01 0.33 0.01 -0.55 8.40 8.20 1ritA1 ALA 82 HA 0.12 0.01 0.23 -0.75 4.34 3.95 1ritA1 ALA 82 HB3 -0.14 0.02 -0.18 -0.04 1.41 1.06 1ritA1 ASP 83 H 0.18 0.58 0.28 -0.55 8.40 8.89 1ritA1 ASP 83 HA 0.06 0.04 0.34 -0.75 4.63 4.31 1ritA1 ASP 83 HB2 0.01 0.15 0.02 -0.04 2.71 2.85 1ritA1 ASP 83 HB3 0.02 -0.01 -0.10 -0.04 2.70 2.57 1ritA1 GLY 84 H -0.06 0.14 -0.01 -0.55 8.43 7.95 1ritA1 GLY 84 HA2 -0.01 0.01 0.27 -0.51 4.01 3.77 1ritA1 GLY 84 HA3 0.01 0.23 0.88 -0.51 4.01 4.62 1ritA1 ILE 85 H -0.19 0.22 0.16 -0.55 8.25 7.89 1ritA1 ILE 85 HA -0.33 0.28 0.87 -0.75 4.18 4.25 1ritA1 ILE 85 HB -0.65 -0.02 -0.01 -0.04 1.89 1.17 1ritA1 ILE 85 HG12 -0.40 0.01 -0.15 -0.04 1.49 0.92 1ritA1 ILE 85 HG13 -0.42 -0.07 -0.10 -0.04 1.21 0.58 1ritA1 ILE 85 HG23 -0.27 0.00 -0.03 -0.04 0.93 0.59 1ritA1 ILE 85 HD13 -0.68 -0.00 -0.14 -0.04 0.88 0.01 1ritA1 ILE 86 H -0.04 0.33 0.27 -0.55 8.25 8.26 1ritA1 ILE 86 HA 0.20 0.10 0.68 -0.75 4.18 4.40 1ritA1 ILE 86 HB -0.02 0.02 -0.27 -0.04 1.89 1.58 1ritA1 ILE 86 HG12 0.14 0.05 -0.49 -0.04 1.49 1.16 1ritA1 ILE 86 HG13 0.14 0.02 -0.35 -0.04 1.21 0.98 1ritA1 ILE 86 HG23 -0.11 0.08 -0.18 -0.04 0.93 0.68 1ritA1 ILE 86 HD13 -0.02 -0.02 -0.35 -0.04 0.88 0.45 1ritA1 PHE 87 H 0.36 0.66 0.31 -0.55 8.34 9.12 1ritA1 PHE 87 HA -0.40 0.23 0.94 -0.75 4.62 4.63 1ritA1 PHE 87 HB2 -0.39 -0.04 0.04 -0.04 3.15 2.73 1ritA1 PHE 87 HB3 0.19 -0.02 0.24 -0.04 3.06 3.42 1ritA1 PHE 87 HD2 -0.75 -0.02 -0.03 -0.04 7.28 6.44 1ritA1 PHE 87 HE2 0.12 -0.03 -0.11 -0.04 7.38 7.32 1ritA1 PHE 87 HZ 0.17 -0.03 -0.11 -0.04 7.32 7.31 1ritA1 PHE 88 H -0.57 0.72 0.36 -0.55 8.34 8.30 1ritA1 PHE 88 HA -0.25 0.16 1.08 -0.75 4.62 4.86 1ritA1 PHE 88 HB2 0.02 -0.01 -0.13 -0.04 3.15 2.99 1ritA1 PHE 88 HB3 -0.10 -0.06 -0.46 -0.04 3.06 2.40 1ritA1 PHE 88 HD2 -0.15 0.01 -0.38 -0.04 7.28 6.72 1ritA1 PHE 88 HE2 -0.13 0.00 -0.43 -0.04 7.38 6.77 1ritA1 PHE 88 HZ -0.12 0.01 -0.29 -0.04 7.32 6.88 1ritA1 ILE 89 H 0.08 0.61 0.36 -0.55 8.25 8.76 1ritA1 ILE 89 HA -0.66 0.37 1.03 -0.75 4.18 4.16 1ritA1 ILE 89 HB -0.11 -0.06 0.13 -0.04 1.89 1.82 1ritA1 ILE 89 HG12 -0.32 0.02 -0.24 -0.04 1.49 0.91 1ritA1 ILE 89 HG13 -0.12 0.03 -0.10 -0.04 1.21 0.98 1ritA1 ILE 89 HG23 -0.70 -0.01 -0.07 -0.04 0.93 0.10 1ritA1 ILE 89 HD13 0.27 -0.02 -0.10 -0.04 0.88 0.99 1ritA1 ALA 90 H -0.30 0.39 0.33 -0.55 8.40 8.28 1ritA1 ALA 90 HA -0.01 0.17 0.92 -0.75 4.34 4.66 1ritA1 ALA 90 HB3 0.17 0.02 -0.03 -0.04 1.41 1.52 1ritA1 PRO 91 HA -0.12 0.17 0.58 -0.51 4.44 4.56 1ritA1 PRO 91 HB2 -0.11 -0.07 0.09 -0.04 2.28 2.15 1ritA1 PRO 91 HB3 -0.13 0.03 0.15 -0.04 2.02 2.03 1ritA1 PRO 91 HG2 -0.56 0.03 0.13 -0.04 2.03 1.58 1ritA1 PRO 91 HG3 -0.65 0.08 0.11 -0.04 2.03 1.54 1ritA1 PRO 91 HD2 -0.13 0.10 0.29 -0.04 3.68 3.90 1ritA1 PRO 91 HD3 -0.27 0.25 0.27 -0.04 3.65 3.87 1ritA1 GLU 92 H -0.08 0.43 0.23 -0.55 8.60 8.63 1ritA1 GLU 92 HA -0.08 0.09 0.15 -0.75 4.29 3.70 1ritA1 GLU 92 HB2 -0.06 0.04 -0.03 -0.04 2.09 2.01 1ritA1 GLU 92 HB3 -0.07 0.02 -0.11 -0.04 1.99 1.79 1ritA1 GLU 92 HG2 -0.06 -0.03 0.08 -0.04 2.34 2.29 1ritA1 GLU 92 HG3 -0.05 0.02 -0.16 -0.04 2.34 2.11 1ritA1 ASP 93 H -0.05 -0.03 -0.54 -0.55 8.40 7.23 1ritA1 ASP 93 HA -0.03 0.17 0.49 -0.75 4.63 4.50 1ritA1 ASP 93 HB2 -0.02 -0.00 0.07 -0.04 2.71 2.72 1ritA1 ASP 93 HB3 -0.02 -0.04 -0.01 -0.04 2.70 2.58 1ritA1 THR 94 H -0.03 0.67 -0.35 -0.55 8.28 8.02 1ritA1 THR 94 HA -0.01 -0.12 0.28 -0.75 4.39 3.78 1ritA1 THR 94 HB 0.02 0.04 0.02 -0.04 4.32 4.35 1ritA1 THR 94 HG23 0.02 -0.00 -0.16 -0.04 1.22 1.04 1ritA1 GLN 95 H -0.01 0.03 0.13 -0.55 8.47 8.08 1ritA1 GLN 95 HA -0.01 0.14 0.68 -0.75 4.36 4.41 1ritA1 GLN 95 HB2 -0.01 -0.07 -0.02 -0.04 2.15 2.01 1ritA1 GLN 95 HB3 -0.02 0.00 -0.01 -0.04 2.02 1.95 1ritA1 GLN 95 HG2 -0.01 0.13 -0.02 -0.04 2.40 2.46 1ritA1 GLN 95 HG3 -0.01 -0.07 -0.02 -0.04 2.39 2.25 1ritA1 GLN 95 HE21 -0.01 -0.04 -0.05 -0.04 6.97 6.83 1ritA1 GLN 95 HE22 -0.01 0.01 -0.04 -0.04 7.69 7.60 1ritA1 ILE 96 H -0.02 0.08 0.05 -0.55 8.25 7.81 1ritA1 ILE 96 HA -0.07 0.21 0.51 -0.75 4.18 4.08 1ritA1 ILE 96 HB -0.02 -0.03 -0.04 -0.04 1.89 1.75 1ritA1 ILE 96 HG12 -0.05 0.20 -0.32 -0.04 1.49 1.27 1ritA1 ILE 96 HG13 -0.08 0.12 -0.11 -0.04 1.21 1.10 1ritA1 ILE 96 HG23 -0.02 -0.03 0.04 -0.04 0.93 0.88 1ritA1 ILE 96 HD13 -0.03 -0.04 -0.27 -0.04 0.88 0.49 1ritA1 PRO 97 HA -0.05 -0.06 0.18 -0.51 4.44 4.01 1ritA1 PRO 97 HB2 -0.12 -0.04 -0.35 -0.04 2.28 1.73 1ritA1 PRO 97 HB3 -0.08 0.06 -0.23 -0.04 2.02 1.73 1ritA1 PRO 97 HG2 -0.23 -0.14 -0.47 -0.04 2.03 1.14 1ritA1 PRO 97 HG3 -0.11 0.02 -0.25 -0.04 2.03 1.65 1ritA1 PRO 97 HD2 -0.17 0.29 0.06 -0.04 3.68 3.82 1ritA1 PRO 97 HD3 -0.12 0.45 0.23 -0.04 3.65 4.17 1ritA1 ALA 98 H -0.03 0.01 0.02 -0.55 8.40 7.86 1ritA1 ALA 98 HA -0.02 0.05 0.42 -0.75 4.34 4.04 1ritA1 ALA 98 HB3 -0.01 -0.01 0.06 -0.04 1.41 1.41 1ritA1 GLY 99 H -0.02 0.06 0.17 -0.55 8.43 8.09 1ritA1 GLY 99 HA2 -0.03 0.06 0.43 -0.51 4.01 3.96 1ritA1 GLY 99 HA3 -0.02 0.08 0.34 -0.51 4.01 3.91 1ritA1 SER 100 H -0.01 0.23 0.19 -0.55 8.46 8.32 1ritA1 SER 100 HA 0.01 0.14 0.74 -0.75 4.49 4.62 1ritA1 SER 100 HB2 0.02 -0.02 -0.06 -0.04 3.95 3.85 1ritA1 SER 100 HB3 0.04 -0.20 0.05 -0.04 3.93 3.77 1ritA1 ILE 101 H 0.02 0.01 0.11 -0.55 8.25 7.84 1ritA1 ILE 101 HA 0.00 0.53 1.60 -0.75 4.18 5.56 1ritA1 ILE 101 HB 0.00 0.04 -0.06 -0.04 1.89 1.83 1ritA1 ILE 101 HG12 0.01 -0.14 0.21 -0.04 1.49 1.53 1ritA1 ILE 101 HG13 0.01 0.04 -0.03 -0.04 1.21 1.19 1ritA1 ILE 101 HG23 0.01 0.03 -0.13 -0.04 0.93 0.80 1ritA1 ILE 101 HD13 0.01 0.03 0.01 -0.04 0.88 0.89 1ritA1 GLY 102 H 0.02 0.15 0.21 -0.55 8.43 8.25 1ritA1 GLY 102 HA2 0.00 -0.08 0.59 -0.51 4.01 4.02 1ritA1 GLY 102 HA3 0.02 0.05 0.40 -0.51 4.01 3.96 1ritA1 GLY 103 H 0.04 -0.18 -0.26 -0.55 8.43 7.49 1ritA1 GLY 103 HA2 0.12 0.03 0.14 -0.51 4.01 3.79 1ritA1 GLY 103 HA3 0.09 -0.04 0.10 -0.51 4.01 3.65 1ritA1 GLY 104 H 0.30 0.15 -0.13 -0.55 8.43 8.21 1ritA1 GLY 104 HA2 0.05 0.13 0.53 -0.51 4.01 4.21 1ritA1 GLY 104 HA3 0.16 0.12 0.26 -0.51 4.01 4.03 1ritA1 THR 105 H 0.00 0.20 -0.12 -0.55 8.28 7.82 1ritA1 THR 105 HA -0.23 0.21 0.43 -0.75 4.39 4.04 1ritA1 THR 105 HB -0.14 -0.11 0.02 -0.04 4.32 4.06 1ritA1 THR 105 HG23 -0.02 -0.00 -0.24 -0.04 1.22 0.92 1ritA1 LEU 106 H -0.06 0.05 -0.58 -0.55 8.37 7.23 1ritA1 LEU 106 HA -0.10 0.01 -0.06 -0.75 4.35 3.44 1ritA1 LEU 106 HB2 -0.16 0.12 -0.47 -0.04 1.64 1.09 1ritA1 LEU 106 HB3 -0.15 0.04 -0.18 -0.04 1.64 1.31 1ritA1 LEU 106 HG -0.04 0.07 -0.36 -0.04 1.64 1.27 1ritA1 LEU 106 HD13 -0.02 0.00 -0.25 -0.04 0.93 0.63 1ritA1 LEU 106 HD23 -0.06 0.04 -0.39 -0.04 0.89 0.44 1ritA1 GLY 107 H -0.13 -0.10 -0.76 -0.55 8.43 6.89 1ritA1 GLY 107 HA2 -0.15 0.02 0.10 -0.51 4.01 3.47 1ritA1 GLY 107 HA3 -0.18 0.16 0.29 -0.51 4.01 3.77 1ritA1 VAL 108 H -0.33 0.32 -0.28 -0.55 8.24 7.40 1ritA1 VAL 108 HA -0.49 0.24 0.74 -0.75 4.13 3.88 1ritA1 VAL 108 HB -1.47 -0.06 -0.14 -0.04 2.12 0.41 1ritA1 VAL 108 HG13 -1.06 0.03 -0.42 -0.04 0.97 -0.53 1ritA1 VAL 108 HG23 -0.85 0.01 -0.40 -0.04 0.95 -0.34 1ritA1 SER 109 H -0.21 0.06 -0.01 -0.55 8.46 7.76 1ritA1 SER 109 HA -0.05 0.22 0.76 -0.75 4.49 4.66 1ritA1 SER 109 HB2 -0.01 -0.11 -0.31 -0.04 3.95 3.47 1ritA1 SER 109 HB3 0.01 0.03 -0.59 -0.04 3.93 3.34 1ritA1 ASP 110 H 0.01 0.42 0.21 -0.55 8.40 8.49 1ritA1 ASP 110 HA -0.00 0.20 0.57 -0.75 4.63 4.64 1ritA1 ASP 110 HB2 0.03 -0.11 0.22 -0.04 2.71 2.80 1ritA1 ASP 110 HB3 0.02 0.11 0.10 -0.04 2.70 2.89 1ritA1 THR 111 H 0.04 0.18 0.14 -0.55 8.28 8.09 1ritA1 THR 111 HA 0.10 0.06 0.34 -0.75 4.39 4.14 1ritA1 THR 111 HB 0.05 0.04 -0.02 -0.04 4.32 4.35 1ritA1 THR 111 HG23 0.05 -0.00 0.04 -0.04 1.22 1.27 1ritA1 LYS 112 H 0.08 -0.02 -0.24 -0.55 8.42 7.69 1ritA1 LYS 112 HA 0.15 0.15 0.45 -0.75 4.32 4.32 1ritA1 LYS 112 HB2 0.07 -0.10 0.00 -0.04 1.87 1.80 1ritA1 LYS 112 HB3 0.08 0.10 0.05 -0.04 1.79 1.97 1ritA1 LYS 112 HG2 0.05 -0.11 0.05 -0.04 1.46 1.40 1ritA1 LYS 112 HG3 0.04 0.06 0.01 -0.04 1.46 1.53 1ritA1 LYS 112 HD2 0.04 0.07 -0.00 -0.04 1.69 1.76 1ritA1 LYS 112 HD3 0.06 -0.02 -0.13 -0.04 1.68 1.54 1ritA1 LYS 112 HE2 0.03 0.04 -0.01 -0.04 2.99 3.00 1ritA1 LYS 112 HE3 0.02 0.03 -0.02 -0.04 2.99 2.97 1ritA1 GLY 113 H 0.07 0.12 -0.35 -0.55 8.43 7.72 1ritA1 GLY 113 HA2 -0.21 0.05 0.17 -0.51 4.01 3.50 1ritA1 GLY 113 HA3 -0.06 0.23 0.78 -0.51 4.01 4.45 1ritA1 ALA 114 H 0.05 -0.13 0.00 -0.55 8.40 7.77 1ritA1 ALA 114 HA 0.06 0.40 0.80 -0.75 4.34 4.84 1ritA1 ALA 114 HB3 0.04 -0.00 0.06 -0.04 1.41 1.46 1ritA1 GLY 115 H 0.09 0.53 0.24 -0.55 8.43 8.75 1ritA1 GLY 115 HA2 0.14 -0.04 0.37 -0.51 4.01 3.97 1ritA1 GLY 115 HA3 0.29 0.27 0.40 -0.51 4.01 4.46 1ritA1 HIS 116 H 0.27 0.18 0.10 -0.55 8.41 8.41 1ritA1 HIS 116 HA 0.02 0.19 1.04 -0.75 4.63 5.12 1ritA1 HIS 116 HB2 0.05 -0.04 0.08 -0.04 3.26 3.30 1ritA1 HIS 116 HB3 0.07 -0.02 0.26 -0.04 3.20 3.46 1ritA1 HIS 116 HD2 0.00 -0.00 -0.15 -0.04 6.97 6.78 1ritA1 HIS 116 HE1 0.04 -0.06 0.01 -0.04 7.75 7.70 1ritA1 PHE 117 H -0.12 0.32 0.22 -0.55 8.34 8.22 1ritA1 PHE 117 HA 0.05 0.20 0.66 -0.75 4.62 4.77 1ritA1 PHE 117 HB2 0.12 0.04 -0.04 -0.04 3.15 3.23 1ritA1 PHE 117 HB3 0.02 0.12 -0.32 -0.04 3.06 2.84 1ritA1 PHE 117 HD2 0.01 -0.07 -0.66 -0.04 7.28 6.52 1ritA1 PHE 117 HE2 -0.04 -0.00 -0.48 -0.04 7.38 6.82 1ritA1 PHE 117 HZ -0.07 -0.02 -0.62 -0.04 7.32 6.57 1ritA1 VAL 118 H 0.22 0.64 0.32 -0.55 8.24 8.87 1ritA1 VAL 118 HA -0.14 0.16 0.88 -0.75 4.13 4.28 1ritA1 VAL 118 HB 0.05 -0.03 0.10 -0.04 2.12 2.20 1ritA1 VAL 118 HG13 0.08 0.02 -0.07 -0.04 0.97 0.96 1ritA1 VAL 118 HG23 -0.01 -0.02 -0.18 -0.04 0.95 0.70 1ritA1 GLY 119 H 0.14 0.56 0.25 -0.55 8.43 8.84 1ritA1 GLY 119 HA2 0.18 0.11 0.70 -0.51 4.01 4.49 1ritA1 GLY 119 HA3 0.28 0.05 0.35 -0.51 4.01 4.18 1ritA1 VAL 120 H 0.32 0.66 0.35 -0.55 8.24 9.02 1ritA1 VAL 120 HA 0.14 0.32 1.05 -0.75 4.13 4.89 1ritA1 VAL 120 HB 0.56 -0.06 0.17 -0.04 2.12 2.75 1ritA1 VAL 120 HG13 0.01 0.02 -0.11 -0.04 0.97 0.85 1ritA1 VAL 120 HG23 0.31 -0.00 -0.07 -0.04 0.95 1.14 1ritA1 GLU 121 H 0.01 0.33 0.19 -0.55 8.60 8.58 1ritA1 GLU 121 HA 0.16 0.21 1.07 -0.75 4.29 4.98 1ritA1 GLU 121 HB2 0.03 0.08 -0.03 -0.04 2.09 2.13 1ritA1 GLU 121 HB3 0.07 0.02 -0.13 -0.04 1.99 1.90 1ritA1 GLU 121 HG2 0.05 -0.07 0.01 -0.04 2.34 2.28 1ritA1 GLU 121 HG3 -0.04 -0.10 -0.10 -0.04 2.34 2.06 1ritA1 PHE 122 H 0.19 0.66 0.12 -0.55 8.34 8.75 1ritA1 PHE 122 HA -0.10 0.21 0.85 -0.75 4.62 4.83 1ritA1 PHE 122 HB2 -0.25 -0.07 0.13 -0.04 3.15 2.92 1ritA1 PHE 122 HB3 -0.13 -0.02 0.08 -0.04 3.06 2.94 1ritA1 PHE 122 HD2 -0.44 0.01 -0.21 -0.04 7.28 6.60 1ritA1 PHE 122 HE2 0.03 0.01 -0.16 -0.04 7.38 7.21 1ritA1 PHE 122 HZ 0.14 -0.02 -0.15 -0.04 7.32 7.26 1ritA1 ASP 123 H -0.12 0.25 -0.09 -0.55 8.40 7.90 1ritA1 ASP 123 HA 0.04 0.15 0.67 -0.75 4.63 4.73 1ritA1 ASP 123 HB2 -0.13 -0.04 -0.00 -0.04 2.71 2.50 1ritA1 ASP 123 HB3 -0.99 0.01 0.05 -0.04 2.70 1.73 1ritA1 THR 124 H 0.13 0.40 0.17 -0.55 8.28 8.44 1ritA1 THR 124 HA 0.12 0.12 0.94 -0.75 4.39 4.82 1ritA1 THR 124 HB 0.10 -0.02 0.12 -0.04 4.32 4.48 1ritA1 THR 124 HG23 0.21 0.00 -0.19 -0.04 1.22 1.21 1ritA1 TYR 125 H 0.22 0.17 -0.11 -0.55 8.29 8.02 1ritA1 TYR 125 HA 0.09 0.09 0.67 -0.75 4.56 4.65 1ritA1 TYR 125 HB2 0.07 0.35 -0.14 -0.04 3.06 3.30 1ritA1 TYR 125 HB3 0.09 -0.11 0.01 -0.04 2.98 2.93 1ritA1 TYR 125 HD2 0.08 -0.01 -0.22 -0.04 7.15 6.95 1ritA1 TYR 125 HE2 0.05 -0.08 -0.10 -0.04 6.85 6.68 1ritA1 SER 126 H -0.28 0.16 0.02 -0.55 8.46 7.81 1ritA1 SER 126 HA 0.07 0.06 0.40 -0.75 4.49 4.26 1ritA1 SER 126 HB2 -0.03 0.23 -0.16 -0.04 3.95 3.94 1ritA1 SER 126 HB3 -0.18 -0.09 0.02 -0.04 3.93 3.65 1ritA1 ASN 127 H 0.08 0.20 0.04 -0.55 8.53 8.30 1ritA1 ASN 127 HA 0.02 0.20 0.88 -0.75 4.76 5.12 1ritA1 ASN 127 HB2 0.11 -0.13 0.08 -0.04 2.88 2.90 1ritA1 ASN 127 HB3 0.09 -0.01 -0.01 -0.04 2.79 2.81 1ritA1 ASN 127 HD21 0.36 0.06 -0.15 -0.04 7.03 7.25 1ritA1 ASN 127 HD22 0.30 -0.07 -0.20 -0.04 7.74 7.73 1ritA1 SER 128 H -0.03 0.25 0.02 -0.55 8.46 8.15 1ritA1 SER 128 HA -0.02 0.13 0.30 -0.75 4.49 4.14 1ritA1 SER 128 HB2 -0.03 0.05 0.02 -0.04 3.95 3.95 1ritA1 SER 128 HB3 -0.03 0.06 0.08 -0.04 3.93 4.00 1ritA1 GLU 129 H -0.12 -0.02 -0.60 -0.55 8.60 7.31 1ritA1 GLU 129 HA -0.15 0.09 0.31 -0.75 4.29 3.79 1ritA1 GLU 129 HB2 -0.62 0.08 -0.01 -0.04 2.09 1.50 1ritA1 GLU 129 HB3 -0.23 -0.03 0.02 -0.04 1.99 1.71 1ritA1 GLU 129 HG2 -0.46 0.04 -0.13 -0.04 2.34 1.75 1ritA1 GLU 129 HG3 -0.57 -0.01 -0.11 -0.04 2.34 1.61 1ritA1 TYR 130 H -0.02 0.58 -0.22 -0.55 8.29 8.08 1ritA1 TYR 130 HA 0.03 0.25 0.88 -0.75 4.56 4.97 1ritA1 TYR 130 HB2 0.07 -0.02 -0.03 -0.04 3.06 3.04 1ritA1 TYR 130 HB3 0.06 0.00 -0.05 -0.04 2.98 2.95 1ritA1 TYR 130 HD2 0.06 0.08 -0.08 -0.04 7.15 7.18 1ritA1 TYR 130 HE2 0.04 -0.09 -0.40 -0.04 6.85 6.37 1ritA1 ASN 131 H 0.04 0.33 -0.14 -0.55 8.53 8.22 1ritA1 ASN 131 HA 0.02 0.03 0.22 -0.75 4.76 4.27 1ritA1 ASN 131 HB2 0.06 0.31 -0.06 -0.04 2.88 3.14 1ritA1 ASN 131 HB3 0.02 -0.02 0.12 -0.04 2.79 2.86 1ritA1 ASN 131 HD21 0.02 -0.04 -0.04 -0.04 7.03 6.92 1ritA1 ASN 131 HD22 0.01 0.01 -0.03 -0.04 7.74 7.70 1ritA1 ASP 132 H 0.09 0.04 -0.38 -0.55 8.40 7.60 1ritA1 ASP 132 HA -0.05 0.11 0.24 -0.75 4.63 4.17 1ritA1 ASP 132 HB2 0.07 -0.43 0.07 -0.04 2.71 2.37 1ritA1 ASP 132 HB3 0.08 0.20 -0.11 -0.04 2.70 2.83 1ritA1 PRO 133 HA -0.08 0.07 0.37 -0.51 4.44 4.29 1ritA1 PRO 133 HB2 -0.20 0.10 -0.08 -0.04 2.28 2.05 1ritA1 PRO 133 HB3 -0.09 -0.02 0.04 -0.04 2.02 1.91 1ritA1 PRO 133 HG2 -0.32 -0.04 -0.06 -0.04 2.03 1.58 1ritA1 PRO 133 HG3 -0.15 0.08 0.02 -0.04 2.03 1.94 1ritA1 PRO 133 HD2 -1.36 0.04 0.05 -0.04 3.68 2.36 1ritA1 PRO 133 HD3 -0.29 0.18 0.08 -0.04 3.65 3.58 1ritA1 PRO 134 HA -0.03 0.03 0.33 -0.51 4.44 4.26 1ritA1 PRO 134 HB2 -0.01 0.00 -0.01 -0.04 2.28 2.23 1ritA1 PRO 134 HB3 -0.01 -0.00 0.11 -0.04 2.02 2.07 1ritA1 PRO 134 HG2 0.00 -0.02 0.04 -0.04 2.03 2.01 1ritA1 PRO 134 HG3 -0.01 0.03 0.06 -0.04 2.03 2.07 1ritA1 PRO 134 HD2 -0.03 0.09 0.17 -0.04 3.68 3.87 1ritA1 PRO 134 HD3 -0.03 0.11 0.16 -0.04 3.65 3.86 1ritA1 THR 135 H 0.03 0.07 -0.36 -0.55 8.28 7.47 1ritA1 THR 135 HA 0.04 0.22 1.01 -0.75 4.39 4.91 1ritA1 THR 135 HB 0.03 -0.14 0.18 -0.04 4.32 4.35 1ritA1 THR 135 HG23 0.01 -0.01 -0.17 -0.04 1.22 1.00 1ritA1 ASP 136 H 0.07 0.04 0.13 -0.55 8.40 8.09 1ritA1 ASP 136 HA 0.18 0.11 0.37 -0.75 4.63 4.53 1ritA1 ASP 136 HB2 -0.05 0.21 0.20 -0.04 2.71 3.03 1ritA1 ASP 136 HB3 -0.03 -0.04 -0.05 -0.04 2.70 2.55 1ritA1 HIS 137 H 0.04 0.59 0.30 -0.55 8.41 8.81 1ritA1 HIS 137 HA 0.28 0.04 0.81 -0.75 4.63 5.00 1ritA1 HIS 137 HB2 0.10 -0.03 0.03 -0.04 3.26 3.32 1ritA1 HIS 137 HB3 0.11 0.10 -0.21 -0.04 3.20 3.16 1ritA1 HIS 137 HD2 0.06 -0.04 -0.28 -0.04 6.97 6.66 1ritA1 HIS 137 HE1 0.10 -0.04 -0.26 -0.04 7.75 7.51 1ritA1 VAL 138 H 0.17 0.53 0.31 -0.55 8.24 8.70 1ritA1 VAL 138 HA -0.35 0.32 1.01 -0.75 4.13 4.36 1ritA1 VAL 138 HB -0.14 -0.04 0.04 -0.04 2.12 1.94 1ritA1 VAL 138 HG13 -0.75 0.01 -0.06 -0.04 0.97 0.13 1ritA1 VAL 138 HG23 -0.44 -0.01 -0.15 -0.04 0.95 0.31 1ritA1 GLY 139 H -0.13 0.42 0.34 -0.55 8.43 8.52 1ritA1 GLY 139 HA2 0.05 0.31 1.13 -0.51 4.01 4.99 1ritA1 GLY 139 HA3 0.10 0.00 0.36 -0.51 4.01 3.96 1ritA1 ILE 140 H 0.05 0.42 0.24 -0.55 8.25 8.41 1ritA1 ILE 140 HA 0.08 0.26 1.05 -0.75 4.18 4.82 1ritA1 ILE 140 HB 0.04 -0.11 0.22 -0.04 1.89 2.00 1ritA1 ILE 140 HG12 0.04 -0.06 -0.43 -0.04 1.49 1.00 1ritA1 ILE 140 HG13 0.05 0.00 -0.20 -0.04 1.21 1.02 1ritA1 ILE 140 HG23 0.08 0.01 -0.14 -0.04 0.93 0.84 1ritA1 ILE 140 HD13 0.09 0.02 -0.11 -0.04 0.88 0.84 1ritA1 ASP 141 H 0.11 0.62 0.23 -0.55 8.40 8.82 1ritA1 ASP 141 HA 0.02 0.08 0.77 -0.75 4.63 4.75 1ritA1 ASP 141 HB2 0.26 -0.09 -0.05 -0.04 2.71 2.79 1ritA1 ASP 141 HB3 0.11 0.13 -0.13 -0.04 2.70 2.77 1ritA1 VAL 142 H -0.11 0.33 0.09 -0.55 8.24 8.00 1ritA1 VAL 142 HA -0.22 0.14 0.92 -0.75 4.13 4.22 1ritA1 VAL 142 HB -0.07 0.02 0.21 -0.04 2.12 2.24 1ritA1 VAL 142 HG13 -0.07 0.00 0.00 -0.04 0.97 0.86 1ritA1 VAL 142 HG23 -0.01 0.02 -0.23 -0.04 0.95 0.68 1ritA1 ASN 143 H -0.86 0.70 0.24 -0.55 8.53 8.06 1ritA1 ASN 143 HA -0.65 0.07 0.44 -0.75 4.76 3.87 1ritA1 ASN 143 HB2 -0.16 0.13 -0.02 -0.04 2.88 2.79 1ritA1 ASN 143 HB3 -0.13 -0.08 0.37 -0.04 2.79 2.92 1ritA1 ASN 143 HD21 -0.13 0.05 0.03 -0.04 7.03 6.93 1ritA1 ASN 143 HD22 -0.12 0.01 -0.05 -0.04 7.74 7.53 1ritA1 SER 144 H -0.33 0.04 -0.48 -0.55 8.46 7.14 1ritA1 SER 144 HA 0.07 0.33 0.68 -0.75 4.49 4.81 1ritA1 SER 144 HB2 -0.01 0.11 -0.09 -0.04 3.95 3.92 1ritA1 SER 144 HB3 -0.03 0.06 -0.13 -0.04 3.93 3.79 1ritA1 VAL 145 H 0.00 0.56 0.14 -0.55 8.24 8.39 1ritA1 VAL 145 HA 0.09 0.04 0.36 -0.75 4.13 3.86 1ritA1 VAL 145 HB -0.18 0.02 0.03 -0.04 2.12 1.94 1ritA1 VAL 145 HG13 -0.13 -0.01 -0.17 -0.04 0.97 0.62 1ritA1 VAL 145 HG23 -0.71 0.02 -0.05 -0.04 0.95 0.17 1ritA1 ASP 146 H 0.03 0.05 -0.54 -0.55 8.40 7.38 1ritA1 ASP 146 HA 0.10 0.30 0.58 -0.75 4.63 4.86 1ritA1 ASP 146 HB2 0.11 -0.06 0.05 -0.04 2.71 2.78 1ritA1 ASP 146 HB3 0.05 -0.06 0.10 -0.04 2.70 2.75 1ritA1 SER 147 H 0.08 0.24 -0.18 -0.55 8.46 8.05 1ritA1 SER 147 HA 0.05 -0.05 0.13 -0.75 4.49 3.88 1ritA1 SER 147 HB2 0.07 0.03 -0.13 -0.04 3.95 3.88 1ritA1 SER 147 HB3 0.07 0.06 -0.06 -0.04 3.93 3.96 1ritA1 VAL 148 H 0.03 0.48 0.33 -0.55 8.24 8.53 1ritA1 VAL 148 HA 0.01 0.09 0.57 -0.75 4.13 4.04 1ritA1 VAL 148 HB 0.02 0.12 0.28 -0.04 2.12 2.49 1ritA1 VAL 148 HG13 0.01 -0.02 -0.05 -0.04 0.97 0.87 1ritA1 VAL 148 HG23 -0.01 -0.03 0.12 -0.04 0.95 0.99 1ritA1 LYS 149 H 0.03 0.14 0.19 -0.55 8.42 8.23 1ritA1 LYS 149 HA 0.02 0.21 0.76 -0.75 4.32 4.55 1ritA1 LYS 149 HB2 0.02 0.04 -0.03 -0.04 1.87 1.86 1ritA1 LYS 149 HB3 0.03 -0.07 0.02 -0.04 1.79 1.73 1ritA1 LYS 149 HG2 0.02 0.06 0.01 -0.04 1.46 1.52 1ritA1 LYS 149 HG3 0.02 0.02 0.15 -0.04 1.46 1.60 1ritA1 LYS 149 HD2 0.02 -0.05 -0.01 -0.04 1.69 1.61 1ritA1 LYS 149 HD3 0.02 -0.01 0.04 -0.04 1.68 1.69 1ritA1 LYS 149 HE2 0.01 -0.02 0.08 -0.04 2.99 3.03 1ritA1 LYS 149 HE3 0.01 -0.02 0.10 -0.04 2.99 3.04 1ritA1 THR 150 H 0.02 0.29 0.21 -0.55 8.28 8.25 1ritA1 THR 150 HA 0.07 0.23 0.93 -0.75 4.39 4.87 1ritA1 THR 150 HB 0.08 0.01 0.00 -0.04 4.32 4.37 1ritA1 THR 150 HG23 0.05 -0.02 -0.31 -0.04 1.22 0.90 1ritA1 VAL 151 H 0.10 0.49 0.34 -0.55 8.24 8.62 1ritA1 VAL 151 HA 0.06 0.18 0.87 -0.75 4.13 4.50 1ritA1 VAL 151 HB 0.04 -0.04 -0.14 -0.04 2.12 1.95 1ritA1 VAL 151 HG13 0.06 0.02 -0.15 -0.04 0.97 0.86 1ritA1 VAL 151 HG23 0.06 0.05 0.12 -0.04 0.95 1.14 1ritA1 PRO 152 HA 0.17 0.19 0.61 -0.51 4.44 4.91 1ritA1 PRO 152 HB2 0.09 -0.03 0.12 -0.04 2.28 2.42 1ritA1 PRO 152 HB3 0.08 0.04 0.07 -0.04 2.02 2.17 1ritA1 PRO 152 HG2 0.05 0.01 0.09 -0.04 2.03 2.15 1ritA1 PRO 152 HG3 0.06 0.05 0.05 -0.04 2.03 2.15 1ritA1 PRO 152 HD2 0.07 0.09 0.25 -0.04 3.68 4.05 1ritA1 PRO 152 HD3 0.06 0.16 0.20 -0.04 3.65 4.03 1ritA1 TRP 153 H 0.28 0.70 0.29 -0.55 7.97 8.70 1ritA1 TRP 153 HA 0.07 0.12 0.67 -0.75 4.62 4.72 1ritA1 TRP 153 HB2 0.06 0.04 -0.23 -0.04 3.23 3.06 1ritA1 TRP 153 HB3 0.07 -0.03 -0.32 -0.04 3.23 2.92 1ritA1 TRP 153 HD1 0.09 0.05 0.00 -0.04 7.22 7.33 1ritA1 TRP 153 HE1 0.13 -0.01 -0.10 -0.04 10.20 10.18 1ritA1 TRP 153 HE3 0.09 0.14 -0.34 -0.04 7.59 7.43 1ritA1 TRP 153 HZ2 0.24 -0.01 -0.10 -0.04 7.44 7.53 1ritA1 TRP 153 HZ3 0.22 0.08 -0.28 -0.04 7.13 7.11 1ritA1 TRP 153 HH2 0.45 -0.03 -0.10 -0.04 7.19 7.47 1ritA1 ASN 154 H -1.01 0.20 0.01 -0.55 8.53 7.18 1ritA1 ASN 154 HA -0.40 0.16 0.84 -0.75 4.76 4.61 1ritA1 ASN 154 HB2 -0.15 0.05 -0.18 -0.04 2.88 2.57 1ritA1 ASN 154 HB3 -0.25 -0.05 0.05 -0.04 2.79 2.51 1ritA1 ASN 154 HD21 -0.10 0.01 -0.11 -0.04 7.03 6.79 1ritA1 ASN 154 HD22 -0.13 -0.07 -0.13 -0.04 7.74 7.37 1ritA1 SER 155 H -0.57 0.18 0.06 -0.55 8.46 7.58 1ritA1 SER 155 HA -0.86 0.08 0.63 -0.75 4.49 3.58 1ritA1 SER 155 HB2 -0.52 0.04 -0.04 -0.04 3.95 3.39 1ritA1 SER 155 HB3 -0.17 0.03 0.08 -0.04 3.93 3.83 1ritA1 VAL 156 H -0.07 0.18 0.17 -0.55 8.24 7.96 1ritA1 VAL 156 HA -0.05 0.18 1.04 -0.75 4.13 4.54 1ritA1 VAL 156 HB -0.00 -0.06 0.15 -0.04 2.12 2.17 1ritA1 VAL 156 HG13 0.00 0.02 -0.14 -0.04 0.97 0.81 1ritA1 VAL 156 HG23 -0.07 0.02 -0.14 -0.04 0.95 0.71 1ritA1 SER 157 H 0.00 0.15 0.17 -0.55 8.46 8.23 1ritA1 SER 157 HA 0.05 0.35 0.55 -0.75 4.49 4.68 1ritA1 SER 157 HB2 0.02 0.06 0.23 -0.04 3.95 4.21 1ritA1 SER 157 HB3 0.01 0.03 0.18 -0.04 3.93 4.11 1ritA1 GLY 158 H 0.05 0.15 -0.02 -0.55 8.43 8.07 1ritA1 GLY 158 HA2 0.04 -0.04 0.26 -0.51 4.01 3.76 1ritA1 GLY 158 HA3 0.03 0.08 0.43 -0.51 4.01 4.04 1ritA1 ALA 159 H 0.07 0.37 -0.14 -0.55 8.40 8.15 1ritA1 ALA 159 HA 0.04 0.16 0.92 -0.75 4.34 4.70 1ritA1 ALA 159 HB3 0.05 0.01 0.06 -0.04 1.41 1.48 1ritA1 VAL 160 H 0.02 0.15 0.18 -0.55 8.24 8.05 1ritA1 VAL 160 HA 0.00 0.22 0.75 -0.75 4.13 4.35 1ritA1 VAL 160 HB 0.00 -0.02 0.16 -0.04 2.12 2.22 1ritA1 VAL 160 HG13 -0.02 -0.01 -0.23 -0.04 0.97 0.67 1ritA1 VAL 160 HG23 0.02 0.00 -0.04 -0.04 0.95 0.89 1ritA1 VAL 161 H -0.25 0.65 0.45 -0.55 8.24 8.54 1ritA1 VAL 161 HA -0.11 0.30 1.04 -0.75 4.13 4.60 1ritA1 VAL 161 HB -1.41 -0.13 0.08 -0.04 2.12 0.62 1ritA1 VAL 161 HG13 -0.17 0.05 -0.11 -0.04 0.97 0.69 1ritA1 VAL 161 HG23 0.10 0.02 -0.08 -0.04 0.95 0.95 1ritA1 LYS 162 H -0.12 0.53 0.36 -0.55 8.42 8.63 1ritA1 LYS 162 HA -0.17 0.19 1.03 -0.75 4.32 4.62 1ritA1 LYS 162 HB2 -0.07 0.01 0.19 -0.04 1.87 1.96 1ritA1 LYS 162 HB3 -0.09 -0.01 0.03 -0.04 1.79 1.69 1ritA1 LYS 162 HG2 -0.06 0.00 -0.12 -0.04 1.46 1.25 1ritA1 LYS 162 HG3 -0.05 0.04 -0.13 -0.04 1.46 1.27 1ritA1 LYS 162 HD2 -0.03 0.01 -0.03 -0.04 1.69 1.61 1ritA1 LYS 162 HD3 -0.03 -0.02 -0.05 -0.04 1.68 1.54 1ritA1 LYS 162 HE2 -0.01 -0.01 -0.05 -0.04 2.99 2.88 1ritA1 LYS 162 HE3 -0.01 -0.02 -0.08 -0.04 2.99 2.84 1ritA1 VAL 163 H -0.33 0.61 0.39 -0.55 8.24 8.35 1ritA1 VAL 163 HA -0.21 0.32 1.15 -0.75 4.13 4.65 1ritA1 VAL 163 HB -1.45 -0.03 0.14 -0.04 2.12 0.74 1ritA1 VAL 163 HG13 -0.09 -0.01 -0.20 -0.04 0.97 0.63 1ritA1 VAL 163 HG23 -0.22 -0.01 -0.27 -0.04 0.95 0.40 1ritA1 THR 164 H -0.14 0.52 0.34 -0.55 8.28 8.45 1ritA1 THR 164 HA -0.17 0.16 1.14 -0.75 4.39 4.77 1ritA1 THR 164 HB -0.07 0.00 0.18 -0.04 4.32 4.40 1ritA1 THR 164 HG23 -0.05 0.00 -0.15 -0.04 1.22 0.98 1ritA1 VAL 165 H -0.05 0.91 0.47 -0.55 8.24 9.02 1ritA1 VAL 165 HA 0.05 0.28 1.13 -0.75 4.13 4.84 1ritA1 VAL 165 HB 0.22 -0.02 0.14 -0.04 2.12 2.42 1ritA1 VAL 165 HG13 0.37 -0.01 -0.17 -0.04 0.97 1.12 1ritA1 VAL 165 HG23 0.08 -0.02 -0.16 -0.04 0.95 0.81 1ritA1 ILE 166 H 0.03 0.51 0.35 -0.55 8.25 8.59 1ritA1 ILE 166 HA -0.05 0.28 1.12 -0.75 4.18 4.78 1ritA1 ILE 166 HB -0.04 0.03 0.15 -0.04 1.89 1.98 1ritA1 ILE 166 HG12 -0.05 0.04 0.06 -0.04 1.49 1.51 1ritA1 ILE 166 HG13 -0.03 -0.01 -0.31 -0.04 1.21 0.81 1ritA1 ILE 166 HG23 -0.09 -0.02 -0.16 -0.04 0.93 0.62 1ritA1 ILE 166 HD13 -0.04 -0.01 -0.05 -0.04 0.88 0.73 1ritA1 TYR 167 H -0.23 0.49 0.37 -0.55 8.29 8.37 1ritA1 TYR 167 HA -0.22 0.40 1.12 -0.75 4.56 5.10 1ritA1 TYR 167 HB2 -1.09 0.01 -0.05 -0.04 3.06 1.88 1ritA1 TYR 167 HB3 -1.02 -0.19 0.20 -0.04 2.98 1.93 1ritA1 TYR 167 HD2 -0.11 -0.04 -0.19 -0.04 7.15 6.77 1ritA1 TYR 167 HE2 0.02 0.05 -0.09 -0.04 6.85 6.79 1ritA1 ASP 168 H -0.57 0.49 0.18 -0.55 8.40 7.95 1ritA1 ASP 168 HA -0.14 0.11 0.84 -0.75 4.63 4.68 1ritA1 ASP 168 HB2 -0.18 0.13 0.09 -0.04 2.71 2.71 1ritA1 ASP 168 HB3 -0.24 -0.18 0.11 -0.04 2.70 2.34 1ritA1 SER 169 H -0.02 0.15 0.20 -0.55 8.46 8.25 1ritA1 SER 169 HA 0.19 0.20 0.24 -0.75 4.49 4.36 1ritA1 SER 169 HB2 0.09 0.36 0.21 -0.04 3.95 4.57 1ritA1 SER 169 HB3 0.08 -0.04 0.11 -0.04 3.93 4.05 1ritA1 SER 170 H -0.04 -0.00 -0.08 -0.55 8.46 7.80 1ritA1 SER 170 HA -0.01 0.20 0.58 -0.75 4.49 4.50 1ritA1 SER 170 HB2 -0.02 0.07 0.02 -0.04 3.95 3.98 1ritA1 SER 170 HB3 -0.01 0.03 0.10 -0.04 3.93 4.01 1ritA1 THR 171 H -0.08 0.04 0.02 -0.55 8.28 7.71 1ritA1 THR 171 HA -0.06 0.10 0.32 -0.75 4.39 3.99 1ritA1 THR 171 HB -0.08 0.05 0.09 -0.04 4.32 4.35 1ritA1 THR 171 HG23 -0.06 -0.00 0.06 -0.04 1.22 1.18 1ritA1 LYS 172 H -0.16 0.14 -1.11 -0.55 8.42 6.72 1ritA1 LYS 172 HA -0.32 0.16 0.24 -0.75 4.32 3.65 1ritA1 LYS 172 HB2 -0.04 0.08 -0.08 -0.04 1.87 1.79 1ritA1 LYS 172 HB3 0.04 -0.11 0.05 -0.04 1.79 1.73 1ritA1 LYS 172 HG2 0.04 0.10 0.09 -0.04 1.46 1.65 1ritA1 LYS 172 HG3 -0.03 0.33 -0.04 -0.04 1.46 1.69 1ritA1 LYS 172 HD2 -0.01 -0.02 -0.03 -0.04 1.69 1.59 1ritA1 LYS 172 HD3 0.02 -0.23 0.06 -0.04 1.68 1.49 1ritA1 LYS 172 HE2 -0.05 -0.07 0.02 -0.04 2.99 2.86 1ritA1 LYS 172 HE3 -0.01 0.04 0.07 -0.04 2.99 3.05 1ritA1 THR 173 H -0.40 -0.01 -0.29 -0.55 8.28 7.04 1ritA1 THR 173 HA -0.14 0.23 0.84 -0.75 4.39 4.57 1ritA1 THR 173 HB -0.18 -0.12 0.05 -0.04 4.32 4.02 1ritA1 THR 173 HG23 -0.07 0.00 -0.28 -0.04 1.22 0.82 1ritA1 LEU 174 H -0.02 0.86 0.38 -0.55 8.37 9.04 1ritA1 LEU 174 HA 0.08 0.16 0.85 -0.75 4.35 4.69 1ritA1 LEU 174 HB2 0.35 -0.01 0.07 -0.04 1.64 2.01 1ritA1 LEU 174 HB3 0.14 0.10 0.25 -0.04 1.64 2.09 1ritA1 LEU 174 HG 0.19 -0.05 -0.23 -0.04 1.64 1.51 1ritA1 LEU 174 HD13 0.35 0.01 -0.09 -0.04 0.93 1.16 1ritA1 LEU 174 HD23 0.24 -0.01 -0.12 -0.04 0.89 0.96 1ritA1 SER 175 H 0.00 0.76 0.40 -0.55 8.46 9.07 1ritA1 SER 175 HA 0.02 0.20 1.27 -0.75 4.49 5.22 1ritA1 SER 175 HB2 -0.03 -0.05 0.19 -0.04 3.95 4.03 1ritA1 SER 175 HB3 -0.01 0.07 0.02 -0.04 3.93 3.96 1ritA1 VAL 176 H 0.04 0.53 0.36 -0.55 8.24 8.61 1ritA1 VAL 176 HA 0.05 0.25 0.95 -0.75 4.13 4.62 1ritA1 VAL 176 HB 0.02 -0.05 0.06 -0.04 2.12 2.12 1ritA1 VAL 176 HG13 0.09 -0.00 -0.08 -0.04 0.97 0.93 1ritA1 VAL 176 HG23 0.15 0.00 -0.11 -0.04 0.95 0.95 1ritA1 ALA 177 H -0.00 0.26 0.21 -0.55 8.40 8.32 1ritA1 ALA 177 HA -0.00 0.20 0.85 -0.75 4.34 4.64 1ritA1 ALA 177 HB3 -0.02 0.00 0.07 -0.04 1.41 1.42 1ritA1 VAL 178 H -0.01 0.74 0.31 -0.55 8.24 8.74 1ritA1 VAL 178 HA -0.02 0.19 0.97 -0.75 4.13 4.51 1ritA1 VAL 178 HB -0.06 -0.07 0.19 -0.04 2.12 2.15 1ritA1 VAL 178 HG13 -0.10 -0.01 -0.22 -0.04 0.97 0.61 1ritA1 VAL 178 HG23 -0.06 -0.01 -0.08 -0.04 0.95 0.76 1ritA1 THR 179 H -0.04 0.78 0.45 -0.55 8.28 8.92 1ritA1 THR 179 HA 0.04 0.20 0.98 -0.75 4.39 4.86 1ritA1 THR 179 HB -0.03 -0.10 0.29 -0.04 4.32 4.43 1ritA1 THR 179 HG23 0.01 0.06 -0.05 -0.04 1.22 1.19 1ritA1 ASN 180 H 0.10 0.61 0.20 -0.55 8.53 8.90 1ritA1 ASN 180 HA 0.15 0.11 0.62 -0.75 4.76 4.89 1ritA1 ASN 180 HB2 0.11 0.01 0.03 -0.04 2.88 3.00 1ritA1 ASN 180 HB3 0.11 -0.15 0.13 -0.04 2.79 2.84 1ritA1 ASN 180 HD21 0.42 -0.05 -0.09 -0.04 7.03 7.27 1ritA1 ASN 180 HD22 0.19 0.26 -0.09 -0.04 7.74 8.05 1ritA1 ASP 181 H 0.07 0.10 0.14 -0.55 8.40 8.17 1ritA1 ASP 181 HA 0.03 0.18 0.41 -0.75 4.63 4.50 1ritA1 ASP 181 HB2 0.04 -0.02 0.17 -0.04 2.71 2.86 1ritA1 ASP 181 HB3 0.03 -0.02 0.07 -0.04 2.70 2.73 1ritA1 ASN 182 H 0.04 0.02 -0.07 -0.55 8.53 7.97 1ritA1 ASN 182 HA 0.02 0.11 0.40 -0.75 4.76 4.54 1ritA1 ASN 182 HB2 0.02 0.04 0.09 -0.04 2.88 2.98 1ritA1 ASN 182 HB3 0.02 -0.00 0.09 -0.04 2.79 2.86 1ritA1 ASN 182 HD21 0.03 0.02 -0.02 -0.04 7.03 7.02 1ritA1 ASN 182 HD22 0.02 0.04 -0.01 -0.04 7.74 7.75 1ritA1 GLY 183 H 0.04 0.16 -0.59 -0.55 8.43 7.48 1ritA1 GLY 183 HA2 0.02 0.09 0.28 -0.51 4.01 3.89 1ritA1 GLY 183 HA3 0.02 0.15 0.81 -0.51 4.01 4.48 1ritA1 ASP 184 H 0.04 0.04 -0.15 -0.55 8.40 7.78 1ritA1 ASP 184 HA 0.04 0.03 0.35 -0.75 4.63 4.30 1ritA1 ASP 184 HB2 0.07 -0.10 0.03 -0.04 2.71 2.67 1ritA1 ASP 184 HB3 0.07 0.10 -0.03 -0.04 2.70 2.80 1ritA1 ILE 185 H 0.05 0.12 0.22 -0.55 8.25 8.09 1ritA1 ILE 185 HA 0.07 0.37 1.24 -0.75 4.18 5.10 1ritA1 ILE 185 HB 0.03 0.04 -0.08 -0.04 1.89 1.83 1ritA1 ILE 185 HG12 0.03 -0.07 0.13 -0.04 1.49 1.54 1ritA1 ILE 185 HG13 0.03 -0.02 0.01 -0.04 1.21 1.20 1ritA1 ILE 185 HG23 0.02 0.01 -0.07 -0.04 0.93 0.85 1ritA1 ILE 185 HD13 0.01 0.00 -0.05 -0.04 0.88 0.81 1ritA1 THR 186 H 0.07 0.71 0.40 -0.55 8.28 8.92 1ritA1 THR 186 HA 0.09 0.15 0.85 -0.75 4.39 4.72 1ritA1 THR 186 HB 0.05 -0.10 0.13 -0.04 4.32 4.37 1ritA1 THR 186 HG23 0.13 0.02 -0.06 -0.04 1.22 1.26 1ritA1 THR 187 H 0.04 0.29 0.20 -0.55 8.28 8.26 1ritA1 THR 187 HA 0.00 0.12 0.73 -0.75 4.39 4.49 1ritA1 THR 187 HB 0.00 0.23 0.20 -0.04 4.32 4.72 1ritA1 THR 187 HG23 0.01 -0.01 -0.26 -0.04 1.22 0.92 1ritA1 ILE 188 H 0.00 0.46 0.25 -0.55 8.25 8.42 1ritA1 ILE 188 HA 0.01 0.13 0.64 -0.75 4.18 4.21 1ritA1 ILE 188 HB 0.00 0.06 -0.17 -0.04 1.89 1.74 1ritA1 ILE 188 HG12 0.02 0.03 -0.19 -0.04 1.49 1.31 1ritA1 ILE 188 HG13 0.02 0.03 0.01 -0.04 1.21 1.22 1ritA1 ILE 188 HG23 -0.02 -0.02 -0.19 -0.04 0.93 0.65 1ritA1 ILE 188 HD13 0.02 -0.01 -0.31 -0.04 0.88 0.53 1ritA1 ALA 189 H 0.01 0.29 0.20 -0.55 8.40 8.35 1ritA1 ALA 189 HA 0.02 0.32 0.91 -0.75 4.34 4.84 1ritA1 ALA 189 HB3 -0.01 -0.00 -0.06 -0.04 1.41 1.30 1ritA1 GLN 190 H 0.02 0.62 0.33 -0.55 8.47 8.89 1ritA1 GLN 190 HA 0.01 0.06 0.67 -0.75 4.36 4.35 1ritA1 GLN 190 HB2 0.03 0.06 -0.26 -0.04 2.15 1.94 1ritA1 GLN 190 HB3 0.05 -0.03 -0.06 -0.04 2.02 1.94 1ritA1 GLN 190 HG2 0.03 -0.04 -0.04 -0.04 2.40 2.31 1ritA1 GLN 190 HG3 0.03 0.28 -0.11 -0.04 2.39 2.55 1ritA1 GLN 190 HE21 0.00 -0.03 0.09 -0.04 6.97 7.00 1ritA1 GLN 190 HE22 0.01 0.20 0.16 -0.04 7.69 8.01 1ritA1 VAL 191 H 0.00 0.14 0.20 -0.55 8.24 8.03 1ritA1 VAL 191 HA -0.02 0.35 0.85 -0.75 4.13 4.56 1ritA1 VAL 191 HB -0.01 -0.05 0.18 -0.04 2.12 2.20 1ritA1 VAL 191 HG13 -0.01 0.01 -0.10 -0.04 0.97 0.82 1ritA1 VAL 191 HG23 -0.03 0.02 -0.01 -0.04 0.95 0.89 1ritA1 VAL 192 H 0.08 0.62 0.24 -0.55 8.24 8.64 1ritA1 VAL 192 HA 0.05 0.10 0.63 -0.75 4.13 4.16 1ritA1 VAL 192 HB 0.20 -0.05 0.04 -0.04 2.12 2.28 1ritA1 VAL 192 HG13 0.05 0.00 -0.15 -0.04 0.97 0.84 1ritA1 VAL 192 HG23 0.09 0.04 -0.40 -0.04 0.95 0.65 1ritA1 ASP 193 H 0.02 0.19 0.04 -0.55 8.40 8.11 1ritA1 ASP 193 HA 0.06 0.13 0.61 -0.75 4.63 4.68 1ritA1 ASP 193 HB2 -0.02 0.08 0.13 -0.04 2.71 2.85 1ritA1 ASP 193 HB3 -0.05 -0.03 0.19 -0.04 2.70 2.77 1ritA1 LEU 194 H 0.13 0.34 0.28 -0.55 8.37 8.58 1ritA1 LEU 194 HA 0.02 0.05 0.36 -0.75 4.35 4.03 1ritA1 LEU 194 HB2 0.01 0.02 0.10 -0.04 1.64 1.73 1ritA1 LEU 194 HB3 0.06 0.02 -0.03 -0.04 1.64 1.65 1ritA1 LEU 194 HG -0.13 0.16 0.06 -0.04 1.64 1.69 1ritA1 LEU 194 HD13 -0.63 0.01 -0.05 -0.04 0.93 0.22 1ritA1 LEU 194 HD23 0.03 -0.01 -0.07 -0.04 0.89 0.79 1ritA1 LYS 195 H -0.18 0.08 -0.21 -0.55 8.42 7.55 1ritA1 LYS 195 HA -1.36 0.17 0.31 -0.75 4.32 2.69 1ritA1 LYS 195 HB2 -0.60 0.01 -0.01 -0.04 1.87 1.22 1ritA1 LYS 195 HB3 -0.43 -0.02 -0.05 -0.04 1.79 1.25 1ritA1 LYS 195 HG2 -1.00 0.02 -0.06 -0.04 1.46 0.37 1ritA1 LYS 195 HG3 -2.84 -0.03 -0.03 -0.04 1.46 -1.49 1ritA1 LYS 195 HD2 -0.28 0.09 -0.12 -0.04 1.69 1.34 1ritA1 LYS 195 HD3 -0.31 -0.01 -0.05 -0.04 1.68 1.27 1ritA1 LYS 195 HE2 -0.38 -0.02 -0.05 -0.04 2.99 2.51 1ritA1 LYS 195 HE3 -0.24 -0.07 -0.11 -0.04 2.99 2.53 1ritA1 ALA 196 H -0.16 0.25 -0.66 -0.55 8.40 7.29 1ritA1 ALA 196 HA -0.16 0.18 0.78 -0.75 4.34 4.39 1ritA1 ALA 196 HB3 -0.08 -0.00 0.04 -0.04 1.41 1.33 1ritA1 LYS 197 H -0.02 0.24 -0.02 -0.55 8.42 8.06 1ritA1 LYS 197 HA 0.01 0.17 0.79 -0.75 4.32 4.54 1ritA1 LYS 197 HB2 0.04 0.00 -0.04 -0.04 1.87 1.83 1ritA1 LYS 197 HB3 0.01 -0.03 0.00 -0.04 1.79 1.73 1ritA1 LYS 197 HG2 -0.01 0.09 -0.05 -0.04 1.46 1.45 1ritA1 LYS 197 HG3 -0.02 -0.04 -0.06 -0.04 1.46 1.30 1ritA1 LYS 197 HD2 -0.05 0.01 -0.06 -0.04 1.69 1.55 1ritA1 LYS 197 HD3 -0.04 0.09 -0.36 -0.04 1.68 1.33 1ritA1 LYS 197 HE2 -0.03 -0.07 -0.06 -0.04 2.99 2.79 1ritA1 LYS 197 HE3 -0.03 0.00 -0.03 -0.04 2.99 2.89 1ritA1 LEU 198 H 0.10 0.46 0.02 -0.55 8.37 8.41 1ritA1 LEU 198 HA 0.23 0.20 0.97 -0.75 4.35 5.00 1ritA1 LEU 198 HB2 0.17 0.07 -0.01 -0.04 1.64 1.84 1ritA1 LEU 198 HB3 0.08 0.03 -0.10 -0.04 1.64 1.61 1ritA1 LEU 198 HG 0.08 -0.13 -0.33 -0.04 1.64 1.21 1ritA1 LEU 198 HD13 -0.01 -0.02 -0.13 -0.04 0.93 0.73 1ritA1 LEU 198 HD23 0.03 0.02 -0.22 -0.04 0.89 0.68 1ritA1 PRO 199 HA 0.30 0.10 0.43 -0.51 4.44 4.75 1ritA1 PRO 199 HB2 -0.00 -0.08 0.10 -0.04 2.28 2.26 1ritA1 PRO 199 HB3 0.09 0.04 0.10 -0.04 2.02 2.20 1ritA1 PRO 199 HG2 -0.03 0.23 -0.06 -0.04 2.03 2.12 1ritA1 PRO 199 HG3 -0.05 -0.06 0.13 -0.04 2.03 2.00 1ritA1 PRO 199 HD2 -0.02 0.07 0.07 -0.04 3.68 3.76 1ritA1 PRO 199 HD3 0.01 0.17 0.14 -0.04 3.65 3.93 1ritA1 GLU 200 H -0.28 0.08 0.12 -0.55 8.60 7.98 1ritA1 GLU 200 HA -1.44 0.07 0.36 -0.75 4.29 2.52 1ritA1 GLU 200 HB2 -0.40 -0.07 0.16 -0.04 2.09 1.74 1ritA1 GLU 200 HB3 -0.58 0.05 0.08 -0.04 1.99 1.50 1ritA1 GLU 200 HG2 -1.88 0.06 0.03 -0.04 2.34 0.50 1ritA1 GLU 200 HG3 -1.03 0.01 0.11 -0.04 2.34 1.38 1ritA1 ARG 201 H -0.17 0.04 -0.11 -0.55 8.46 7.67 1ritA1 ARG 201 HA -0.10 0.19 0.78 -0.75 4.34 4.46 1ritA1 ARG 201 HB2 -0.09 -0.07 0.12 -0.04 1.90 1.82 1ritA1 ARG 201 HB3 -0.07 0.09 -0.06 -0.04 1.80 1.71 1ritA1 ARG 201 HG2 -0.08 0.06 -0.11 -0.04 1.67 1.49 1ritA1 ARG 201 HG3 -0.15 -0.12 -0.14 -0.04 1.67 1.22 1ritA1 ARG 201 HD2 -0.10 -0.02 -0.01 -0.04 3.22 3.05 1ritA1 ARG 201 HD3 -0.08 -0.03 0.02 -0.04 3.22 3.09 1ritA1 VAL 202 H -0.08 0.54 0.29 -0.55 8.24 8.45 1ritA1 VAL 202 HA -0.13 0.09 0.97 -0.75 4.13 4.31 1ritA1 VAL 202 HB -0.30 -0.01 0.15 -0.04 2.12 1.91 1ritA1 VAL 202 HG13 -0.05 0.01 -0.31 -0.04 0.97 0.57 1ritA1 VAL 202 HG23 -0.27 -0.01 -0.08 -0.04 0.95 0.54 1ritA1 LYS 203 H -0.29 0.46 0.30 -0.55 8.42 8.33 1ritA1 LYS 203 HA -0.14 0.14 0.87 -0.75 4.32 4.43 1ritA1 LYS 203 HB2 -0.14 -0.00 -0.10 -0.04 1.87 1.58 1ritA1 LYS 203 HB3 -0.14 0.04 -0.09 -0.04 1.79 1.56 1ritA1 LYS 203 HG2 -0.06 0.17 -0.07 -0.04 1.46 1.47 1ritA1 LYS 203 HG3 -0.08 -0.16 -0.31 -0.04 1.46 0.87 1ritA1 LYS 203 HD2 -0.06 0.03 -0.10 -0.04 1.69 1.51 1ritA1 LYS 203 HD3 -0.07 -0.00 -0.17 -0.04 1.68 1.40 1ritA1 LYS 203 HE2 -0.07 0.25 -0.10 -0.04 2.99 3.03 1ritA1 LYS 203 HE3 -0.06 -0.16 -0.03 -0.04 2.99 2.69 1ritA1 PHE 204 H 0.04 0.22 0.23 -0.55 8.34 8.28 1ritA1 PHE 204 HA -0.47 0.38 1.11 -0.75 4.62 4.89 1ritA1 PHE 204 HB2 -0.10 -0.04 0.13 -0.04 3.15 3.10 1ritA1 PHE 204 HB3 0.14 0.00 0.03 -0.04 3.06 3.19 1ritA1 PHE 204 HD2 -0.42 0.04 -0.06 -0.04 7.28 6.80 1ritA1 PHE 204 HE2 -0.18 -0.00 -0.14 -0.04 7.38 7.02 1ritA1 PHE 204 HZ -0.13 0.00 -0.14 -0.04 7.32 7.01 1ritA1 GLY 205 H -0.79 0.53 0.40 -0.55 8.43 8.02 1ritA1 GLY 205 HA2 -0.32 -0.01 0.51 -0.51 4.01 3.69 1ritA1 GLY 205 HA3 -0.36 0.16 0.53 -0.51 4.01 3.84 1ritA1 PHE 206 H 0.01 0.52 0.40 -0.55 8.34 8.72 1ritA1 PHE 206 HA -0.04 0.34 1.19 -0.75 4.62 5.36 1ritA1 PHE 206 HB2 -0.20 -0.06 0.10 -0.04 3.15 2.94 1ritA1 PHE 206 HB3 -0.22 -0.01 0.01 -0.04 3.06 2.80 1ritA1 PHE 206 HD2 -0.46 0.01 -0.12 -0.04 7.28 6.67 1ritA1 PHE 206 HE2 -2.04 -0.01 -0.12 -0.04 7.38 5.16 1ritA1 PHE 206 HZ -1.32 0.00 -0.08 -0.04 7.32 5.87 1ritA1 SER 207 H 0.12 0.64 0.39 -0.55 8.46 9.07 1ritA1 SER 207 HA 0.01 0.22 1.10 -0.75 4.49 5.07 1ritA1 SER 207 HB2 -0.24 -0.08 -0.21 -0.04 3.95 3.38 1ritA1 SER 207 HB3 -0.31 0.01 -0.09 -0.04 3.93 3.50 1ritA1 ALA 208 H -0.09 0.55 0.31 -0.55 8.40 8.62 1ritA1 ALA 208 HA -0.19 0.24 0.64 -0.75 4.34 4.27 1ritA1 ALA 208 HB3 -0.18 -0.04 -0.10 -0.04 1.41 1.05 1ritA1 SER 209 H -0.07 0.30 0.19 -0.55 8.46 8.34 1ritA1 SER 209 HA -0.02 0.20 0.48 -0.75 4.49 4.40 1ritA1 SER 209 HB2 -0.03 0.17 0.07 -0.04 3.95 4.11 1ritA1 SER 209 HB3 -0.08 0.05 -0.35 -0.04 3.93 3.52 1ritA1 GLY 210 H -0.02 0.64 0.20 -0.55 8.43 8.71 1ritA1 GLY 210 HA2 -0.01 0.08 0.66 -0.51 4.01 4.23 1ritA1 GLY 210 HA3 -0.03 0.04 0.35 -0.51 4.01 3.86 1ritA1 SER 211 H -0.06 0.87 0.35 -0.55 8.46 9.07 1ritA1 SER 211 HA -0.02 0.35 1.14 -0.75 4.49 5.21 1ritA1 SER 211 HB2 -0.03 -0.38 0.43 -0.04 3.95 3.93 1ritA1 SER 211 HB3 -0.05 0.43 0.04 -0.04 3.93 4.31 1ritA1 LEU 212 H -0.00 0.15 0.08 -0.55 8.37 8.05 1ritA1 LEU 212 HA 0.03 0.11 0.57 -0.75 4.35 4.30 1ritA1 LEU 212 HB2 0.01 -0.08 0.07 -0.04 1.64 1.60 1ritA1 LEU 212 HB3 0.02 -0.03 0.09 -0.04 1.64 1.68 1ritA1 LEU 212 HG 0.02 -0.01 0.04 -0.04 1.64 1.65 1ritA1 LEU 212 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.88 1ritA1 LEU 212 HD23 0.04 0.03 -0.06 -0.04 0.89 0.86 1ritA1 GLY 213 H 0.01 0.00 0.08 -0.55 8.43 7.97 1ritA1 GLY 213 HA2 0.10 0.26 0.78 -0.51 4.01 4.64 1ritA1 GLY 213 HA3 0.03 -0.02 0.31 -0.51 4.01 3.83 1ritA1 GLY 214 H -0.03 -0.05 -0.17 -0.55 8.43 7.64 1ritA1 GLY 214 HA2 -0.00 0.27 1.02 -0.51 4.01 4.78 1ritA1 GLY 214 HA3 -0.17 -0.02 0.26 -0.51 4.01 3.56 1ritA1 ARG 215 H -0.00 0.57 0.27 -0.55 8.46 8.74 1ritA1 ARG 215 HA -0.15 0.12 0.72 -0.75 4.34 4.28 1ritA1 ARG 215 HB2 -0.75 -0.01 -0.09 -0.04 1.90 1.01 1ritA1 ARG 215 HB3 -0.37 -0.06 0.05 -0.04 1.80 1.38 1ritA1 ARG 215 HG2 -0.17 0.00 0.05 -0.04 1.67 1.51 1ritA1 ARG 215 HG3 -0.14 -0.16 -0.93 -0.04 1.67 0.39 1ritA1 ARG 215 HD2 -1.02 -0.06 -0.08 -0.04 3.22 2.02 1ritA1 ARG 215 HD3 -0.33 0.09 0.04 -0.04 3.22 2.98 1ritA1 GLN 216 H -0.27 0.36 0.22 -0.55 8.47 8.24 1ritA1 GLN 216 HA -0.16 0.04 0.33 -0.75 4.36 3.82 1ritA1 GLN 216 HB2 -0.10 0.09 0.02 -0.04 2.15 2.12 1ritA1 GLN 216 HB3 -0.07 0.12 0.05 -0.04 2.02 2.08 1ritA1 GLN 216 HG2 -0.15 0.28 -0.26 -0.04 2.40 2.23 1ritA1 GLN 216 HG3 -0.60 0.02 -0.51 -0.04 2.39 1.26 1ritA1 GLN 216 HE21 0.21 0.03 -0.33 -0.04 6.97 6.84 1ritA1 GLN 216 HE22 0.54 -0.12 -0.49 -0.04 7.69 7.58 1ritA1 ILE 217 H -0.14 0.53 0.20 -0.55 8.25 8.29 1ritA1 ILE 217 HA -0.21 0.11 0.71 -0.75 4.18 4.03 1ritA1 ILE 217 HB -0.06 -0.12 0.17 -0.04 1.89 1.84 1ritA1 ILE 217 HG12 -0.10 0.02 -0.05 -0.04 1.49 1.33 1ritA1 ILE 217 HG13 -0.10 0.04 -0.04 -0.04 1.21 1.07 1ritA1 ILE 217 HG23 -0.04 0.00 -0.13 -0.04 0.93 0.72 1ritA1 ILE 217 HD13 -0.04 -0.00 -0.03 -0.04 0.88 0.77 1ritA1 HIS 218 H -0.08 0.14 0.14 -0.55 8.41 8.07 1ritA1 HIS 218 HA -0.04 0.23 0.94 -0.75 4.63 5.01 1ritA1 HIS 218 HB2 -0.08 -0.18 0.16 -0.04 3.26 3.12 1ritA1 HIS 218 HB3 -0.11 0.05 -0.04 -0.04 3.20 3.05 1ritA1 HIS 218 HD2 -0.03 0.06 -0.18 -0.04 6.97 6.77 1ritA1 HIS 218 HE1 -0.05 0.16 0.13 -0.04 7.75 7.95 1ritA1 LEU 219 H 0.08 0.77 0.28 -0.55 8.37 8.96 1ritA1 LEU 219 HA -0.03 0.49 1.30 -0.75 4.35 5.35 1ritA1 LEU 219 HB2 0.06 -0.00 0.16 -0.04 1.64 1.81 1ritA1 LEU 219 HB3 0.03 0.02 -0.14 -0.04 1.64 1.51 1ritA1 LEU 219 HG 0.01 -0.07 -0.15 -0.04 1.64 1.39 1ritA1 LEU 219 HD13 0.02 -0.00 -0.13 -0.04 0.93 0.78 1ritA1 LEU 219 HD23 -0.02 0.01 -0.26 -0.04 0.89 0.58 1ritA1 ILE 220 H -0.12 0.54 0.25 -0.55 8.25 8.38 1ritA1 ILE 220 HA -0.13 0.16 0.87 -0.75 4.18 4.32 1ritA1 ILE 220 HB -0.37 -0.06 0.15 -0.04 1.89 1.57 1ritA1 ILE 220 HG12 -0.27 -0.02 -0.16 -0.04 1.49 1.00 1ritA1 ILE 220 HG13 -0.49 0.01 -0.09 -0.04 1.21 0.60 1ritA1 ILE 220 HG23 -0.47 0.01 -0.15 -0.04 0.93 0.29 1ritA1 ILE 220 HD13 -0.73 0.01 -0.15 -0.04 0.88 -0.03 1ritA1 ARG 221 H 0.08 0.49 0.27 -0.55 8.46 8.75 1ritA1 ARG 221 HA 0.19 0.06 0.60 -0.75 4.34 4.43 1ritA1 ARG 221 HB2 0.10 -0.01 -0.02 -0.04 1.90 1.94 1ritA1 ARG 221 HB3 0.10 0.03 0.00 -0.04 1.80 1.90 1ritA1 ARG 221 HG2 0.07 -0.04 -0.17 -0.04 1.67 1.50 1ritA1 ARG 221 HG3 0.08 0.02 -0.15 -0.04 1.67 1.58 1ritA1 ARG 221 HD2 0.05 -0.02 -0.26 -0.04 3.22 2.95 1ritA1 ARG 221 HD3 0.04 0.01 -0.18 -0.04 3.22 3.04 1ritA1 SER 222 H 0.22 0.28 0.26 -0.55 8.46 8.67 1ritA1 SER 222 HA 0.36 0.21 0.54 -0.75 4.49 4.84 1ritA1 SER 222 HB2 0.18 0.14 0.26 -0.04 3.95 4.48 1ritA1 SER 222 HB3 0.15 0.09 -0.23 -0.04 3.93 3.90 1ritA1 TRP 223 H 0.48 0.75 0.36 -0.55 7.97 9.01 1ritA1 TRP 223 HA 0.39 0.17 0.89 -0.75 4.62 5.32 1ritA1 TRP 223 HB2 0.61 0.04 -0.26 -0.04 3.23 3.59 1ritA1 TRP 223 HB3 0.79 -0.05 -0.00 -0.04 3.23 3.93 1ritA1 TRP 223 HD1 0.45 0.16 0.10 -0.04 7.22 7.88 1ritA1 TRP 223 HE1 0.30 -0.01 -0.17 -0.04 10.20 10.28 1ritA1 TRP 223 HE3 0.69 -0.01 -0.15 -0.04 7.59 8.08 1ritA1 TRP 223 HZ2 0.22 -0.01 -0.13 -0.04 7.44 7.48 1ritA1 TRP 223 HZ3 0.25 0.01 -0.16 -0.04 7.13 7.19 1ritA1 TRP 223 HH2 0.11 0.04 -0.30 -0.04 7.19 6.99 1ritA1 SER 224 H 0.56 0.72 0.40 -0.55 8.46 9.59 1ritA1 SER 224 HA -0.26 0.13 0.97 -0.75 4.49 4.58 1ritA1 SER 224 HB2 -0.12 0.08 0.18 -0.04 3.95 4.04 1ritA1 SER 224 HB3 0.02 -0.04 -0.00 -0.04 3.93 3.86 1ritA1 PHE 225 H -0.89 0.44 0.30 -0.55 8.34 7.63 1ritA1 PHE 225 HA -0.37 0.22 1.11 -0.75 4.62 4.82 1ritA1 PHE 225 HB2 -0.81 0.01 -0.16 -0.04 3.15 2.15 1ritA1 PHE 225 HB3 -2.68 -0.05 0.01 -0.04 3.06 0.30 1ritA1 PHE 225 HD2 -0.50 -0.02 -0.29 -0.04 7.28 6.43 1ritA1 PHE 225 HE2 -1.21 -0.00 -0.15 -0.04 7.38 5.98 1ritA1 PHE 225 HZ -0.77 0.01 -0.17 -0.04 7.32 6.35 1ritA1 THR 226 H -1.13 0.26 0.16 -0.55 8.28 7.02 1ritA1 THR 226 HA -0.33 0.33 0.88 -0.75 4.39 4.53 1ritA1 THR 226 HB -0.27 0.02 0.16 -0.04 4.32 4.18 1ritA1 THR 226 HG23 -0.14 -0.01 -0.12 -0.04 1.22 0.91 1ritA1 SER 227 H -0.12 0.66 0.42 -0.55 8.46 8.88 1ritA1 SER 227 HA -0.07 0.26 1.21 -0.75 4.49 5.14 1ritA1 SER 227 HB2 0.19 0.07 -0.02 -0.04 3.95 4.15 1ritA1 SER 227 HB3 -0.03 -0.06 -0.11 -0.04 3.93 3.69 1ritA1 THR 228 H 0.05 0.60 0.38 -0.55 8.28 8.77 1ritA1 THR 228 HA 0.04 0.30 1.10 -0.75 4.39 5.08 1ritA1 THR 228 HB 0.01 -0.07 0.11 -0.04 4.32 4.33 1ritA1 THR 228 HG23 0.02 -0.01 -0.27 -0.04 1.22 0.92 1ritA1 LEU 229 H 0.06 0.97 0.28 -0.55 8.37 9.14 1ritA1 LEU 229 HA 0.09 0.11 1.03 -0.75 4.35 4.83 1ritA1 LEU 229 HB2 0.11 0.06 -0.02 -0.04 1.64 1.75 1ritA1 LEU 229 HB3 0.07 0.02 0.17 -0.04 1.64 1.86 1ritA1 LEU 229 HG 0.07 -0.01 -0.51 -0.04 1.64 1.16 1ritA1 LEU 229 HD13 0.13 -0.02 -0.19 -0.04 0.93 0.81 1ritA1 LEU 229 HD23 0.07 -0.00 -0.21 -0.04 0.89 0.71 1ritA1 ILE 230 H 0.06 0.17 0.06 -0.55 8.25 7.99 1ritA1 ILE 230 HA 0.03 0.04 0.51 -0.75 4.18 4.02 1ritA1 ILE 230 HB 0.04 -0.01 0.14 -0.04 1.89 2.02 1ritA1 ILE 230 HG12 0.02 0.04 0.01 -0.04 1.49 1.52 1ritA1 ILE 230 HG13 0.03 -0.02 -0.06 -0.04 1.21 1.12 1ritA1 ILE 230 HG23 0.03 -0.01 -0.17 -0.04 0.93 0.75 1ritA1 ILE 230 HD13 0.02 0.00 0.01 -0.04 0.88 0.87 1ritA1 THR 231 H 0.03 0.20 0.09 -0.55 8.28 8.05 1ritA1 THR 231 HA 0.04 0.09 0.73 -0.75 4.39 4.50 1ritA1 THR 231 HB 0.03 -0.02 0.03 -0.04 4.32 4.32 1ritA1 THR 231 HG23 0.04 -0.01 -0.27 -0.04 1.22 0.95 1ritA1 THR 232 H 0.03 0.38 -0.03 -0.55 8.28 8.12 1ritA1 THR 232 HA 0.02 0.11 0.20 -0.75 4.39 3.97 1ritA1 THR 232 HB 0.02 0.30 0.09 -0.04 4.32 4.68 1ritA1 THR 232 HG23 0.02 -0.03 -0.13 -0.04 1.22 1.03