============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. TYR 5 0.840 21.435 -10.193 15.521 -99.200 -91.000 TYR 14 0.840 16.809 -1.148 24.974 -99.200 -91.000 TYR 22 0.840 14.086 12.847 7.095 -99.200 -91.000 HIS 23 0.900 15.247 6.084 11.919 -99.200 -91.000 PHE 24 1.000 15.656 13.142 13.297 -99.200 -91.000 TRP 34 1.040 12.311 13.345 30.977 -99.200 -91.000 TRP6 34 1.020 13.204 15.318 30.065 -99.200 -91.000 HIS 40 0.900 25.233 12.864 15.926 -99.200 -91.000 TYR 42 0.840 17.824 21.151 18.532 -99.200 -91.000 PHE 64 1.000 2.449 6.265 15.200 -99.200 -91.000 HIS 73 0.900 26.629 18.293 28.620 -99.200 -91.000 TYR 76 0.840 26.869 18.569 19.950 -99.200 -91.000 TRP 121 1.040 14.107 0.634 12.482 -99.200 -91.000 TRP6 121 1.020 13.633 1.398 14.663 -99.200 -91.000 TYR 131 0.840 19.593 4.574 5.059 -99.200 -91.000 TYR 152 0.840 37.990 6.423 15.094 -99.200 -91.000 PHE 161 1.000 31.167 2.941 24.797 -99.200 -91.000 TYR 165 0.840 32.827 -7.059 15.832 -99.200 -91.000 TRP 193 1.040 32.756 10.316 17.003 -99.200 -91.000 TRP6 193 1.020 34.922 10.041 16.128 -99.200 -91.000 TYR 206 0.840 29.155 2.829 19.464 -99.200 -91.000 TYR 212 0.840 27.940 12.874 29.270 -99.200 -91.000 TRP 215 1.040 23.334 17.421 31.401 -99.200 -91.000 TRP6 215 1.020 22.292 16.328 29.616 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2uuyA1 ILE 21 HA 0.00 -0.08 0.19 -0.75 4.18 3.54 2uuyA1 ILE 21 HB -0.09 -0.01 -0.13 -0.04 1.89 1.62 2uuyA1 ILE 21 HG12 -0.06 -0.06 -0.21 -0.04 1.49 1.11 2uuyA1 ILE 21 HG13 -0.14 0.07 -0.34 -0.04 1.21 0.76 2uuyA1 ILE 21 HG23 -0.07 -0.04 -0.47 -0.04 0.93 0.31 2uuyA1 ILE 21 HD13 -0.02 -0.04 -0.34 -0.04 0.88 0.44 2uuyA1 VAL 22 H 0.00 0.56 0.12 -0.55 8.24 8.38 2uuyA1 VAL 22 HA -0.02 0.23 0.81 -0.75 4.13 4.40 2uuyA1 VAL 22 HB 0.01 -0.18 -0.15 -0.04 2.12 1.76 2uuyA1 VAL 22 HG13 -0.01 0.08 -0.26 -0.04 0.97 0.73 2uuyA1 VAL 22 HG23 -0.01 -0.00 -0.66 -0.04 0.95 0.23 2uuyA1 GLY 23 H -0.02 0.23 0.19 -0.55 8.43 8.29 2uuyA1 GLY 23 HA2 -0.02 0.01 0.41 -0.51 4.01 3.90 2uuyA1 GLY 23 HA3 -0.03 0.20 0.65 -0.51 4.01 4.31 2uuyA1 GLY 24 H -0.03 0.07 -0.39 -0.55 8.43 7.54 2uuyA1 GLY 24 HA2 0.08 0.11 0.83 -0.51 4.01 4.51 2uuyA1 GLY 24 HA3 -0.09 0.13 0.31 -0.51 4.01 3.86 2uuyA1 TYR 25 H -0.46 0.51 0.35 -0.55 8.29 8.14 2uuyA1 TYR 25 HA -0.03 0.15 0.80 -0.75 4.56 4.73 2uuyA1 TYR 25 HB2 -0.02 -0.04 0.07 -0.04 3.06 3.02 2uuyA1 TYR 25 HB3 -0.02 0.08 -0.25 -0.04 2.98 2.75 2uuyA1 TYR 25 HD2 -0.02 0.12 -0.19 -0.04 7.15 7.01 2uuyA1 TYR 25 HE2 -0.02 -0.04 -0.16 -0.04 6.85 6.59 2uuyA1 THR 26 H 0.14 0.16 0.13 -0.55 8.28 8.15 2uuyA1 THR 26 HA -0.09 0.20 0.69 -0.75 4.39 4.44 2uuyA1 THR 26 HB 0.06 0.02 0.14 -0.04 4.32 4.50 2uuyA1 THR 26 HG23 0.01 -0.01 -0.11 -0.04 1.22 1.07 2uuyA1 CYS 27 H -0.16 0.50 0.25 -0.55 8.50 8.54 2uuyA1 CYS 27 HA 0.01 0.04 0.28 -0.75 4.58 4.16 2uuyA1 CYS 27 HB2 -0.14 -0.03 -0.01 -0.04 2.97 2.75 2uuyA1 CYS 27 HB3 -0.10 -0.02 -0.11 -0.04 2.97 2.70 2uuyA1 GLY 28 H -0.03 0.01 -0.22 -0.55 8.43 7.65 2uuyA1 GLY 28 HA2 0.01 -0.03 0.30 -0.51 4.01 3.78 2uuyA1 GLY 28 HA3 0.01 0.27 0.73 -0.51 4.01 4.52 2uuyA1 ALA 29 H 0.01 0.15 0.10 -0.55 8.40 8.11 2uuyA1 ALA 29 HA 0.01 -0.06 0.25 -0.75 4.34 3.78 2uuyA1 ALA 29 HB3 0.02 0.02 0.08 -0.04 1.41 1.49 2uuyA1 ASN 30 H -0.00 0.13 0.14 -0.55 8.53 8.26 2uuyA1 ASN 30 HA -0.03 0.06 0.24 -0.75 4.76 4.28 2uuyA1 ASN 30 HB2 -0.00 0.15 -0.09 -0.04 2.88 2.90 2uuyA1 ASN 30 HB3 -0.01 0.02 0.19 -0.04 2.79 2.95 2uuyA1 ASN 30 HD21 0.01 0.20 -0.28 -0.04 7.03 6.93 2uuyA1 ASN 30 HD22 0.01 0.06 -0.13 -0.04 7.74 7.64 2uuyA1 THR 31 H -0.04 0.41 -0.46 -0.55 8.28 7.64 2uuyA1 THR 31 HA -0.02 0.16 0.57 -0.75 4.39 4.35 2uuyA1 THR 31 HB -0.01 -0.05 0.05 -0.04 4.32 4.27 2uuyA1 THR 31 HG23 -0.00 0.02 -0.24 -0.04 1.22 0.96 2uuyA1 VAL 32 H -0.14 0.06 -0.38 -0.55 8.24 7.23 2uuyA1 VAL 32 HA -0.35 0.18 0.72 -0.75 4.13 3.92 2uuyA1 VAL 32 HB -0.33 -0.01 0.16 -0.04 2.12 1.89 2uuyA1 VAL 32 HG13 -0.69 -0.03 0.01 -0.04 0.97 0.22 2uuyA1 VAL 32 HG23 -0.17 0.02 -0.20 -0.04 0.95 0.57 2uuyA1 PRO 33 HA -0.08 0.17 0.18 -0.51 4.44 4.20 2uuyA1 PRO 33 HB2 0.03 -0.19 -0.29 -0.04 2.28 1.78 2uuyA1 PRO 33 HB3 -0.01 0.23 -0.02 -0.04 2.02 2.18 2uuyA1 PRO 33 HG2 0.11 -0.05 -0.10 -0.04 2.03 1.96 2uuyA1 PRO 33 HG3 0.04 0.15 -0.02 -0.04 2.03 2.15 2uuyA1 PRO 33 HD2 -0.02 0.06 -0.03 -0.04 3.68 3.64 2uuyA1 PRO 33 HD3 -0.05 0.25 -0.46 -0.04 3.65 3.36 2uuyA1 TYR 34 H -0.47 0.04 -0.42 -0.55 8.29 6.89 2uuyA1 TYR 34 HA 0.03 0.22 0.83 -0.75 4.56 4.88 2uuyA1 TYR 34 HB2 0.03 -0.12 0.18 -0.04 3.06 3.11 2uuyA1 TYR 34 HB3 0.02 0.12 -0.11 -0.04 2.98 2.97 2uuyA1 TYR 34 HD2 0.01 0.03 -0.17 -0.04 7.15 6.97 2uuyA1 TYR 34 HE2 -0.00 0.03 -0.06 -0.04 6.85 6.78 2uuyA1 GLN 35 H -0.36 0.51 -0.08 -0.55 8.47 8.00 2uuyA1 GLN 35 HA 0.04 0.15 0.74 -0.75 4.36 4.53 2uuyA1 GLN 35 HB2 -0.30 -0.08 0.14 -0.04 2.15 1.88 2uuyA1 GLN 35 HB3 -0.19 0.14 0.22 -0.04 2.02 2.14 2uuyA1 GLN 35 HG2 -0.57 -0.05 -0.07 -0.04 2.40 1.67 2uuyA1 GLN 35 HG3 0.15 0.02 -0.37 -0.04 2.39 2.15 2uuyA1 GLN 35 HE21 0.09 -0.04 0.21 -0.04 6.97 7.18 2uuyA1 GLN 35 HE22 0.28 0.33 0.20 -0.04 7.69 8.46 2uuyA1 VAL 36 H 0.13 0.60 0.40 -0.55 8.24 8.83 2uuyA1 VAL 36 HA 0.14 0.00 1.07 -0.75 4.13 4.59 2uuyA1 VAL 36 HB 0.03 0.00 -0.05 -0.04 2.12 2.05 2uuyA1 VAL 36 HG13 0.05 -0.01 -0.25 -0.04 0.97 0.72 2uuyA1 VAL 36 HG23 0.06 0.01 -0.36 -0.04 0.95 0.62 2uuyA1 SER 37 H 0.01 0.63 0.34 -0.55 8.46 8.90 2uuyA1 SER 37 HA 0.18 0.23 0.98 -0.75 4.49 5.12 2uuyA1 SER 37 HB2 -0.78 0.01 0.07 -0.04 3.95 3.21 2uuyA1 SER 37 HB3 -0.30 -0.02 0.18 -0.04 3.93 3.76 2uuyA1 LEU 38 H -0.27 0.77 0.30 -0.55 8.37 8.62 2uuyA1 LEU 38 HA -0.18 0.17 0.88 -0.75 4.35 4.47 2uuyA1 LEU 38 HB2 -1.08 -0.04 0.09 -0.04 1.64 0.57 2uuyA1 LEU 38 HB3 -0.44 0.02 -0.08 -0.04 1.64 1.09 2uuyA1 LEU 38 HG -0.20 0.02 -0.46 -0.04 1.64 0.96 2uuyA1 LEU 38 HD13 -0.15 -0.01 -0.17 -0.04 0.93 0.56 2uuyA1 LEU 38 HD23 -0.06 -0.02 -0.30 -0.04 0.89 0.47 2uuyA1 ASN 39 H -0.06 0.66 0.32 -0.55 8.53 8.91 2uuyA1 ASN 39 HA -0.07 0.33 0.91 -0.75 4.76 5.16 2uuyA1 ASN 39 HB2 -0.06 -0.01 -0.25 -0.04 2.88 2.52 2uuyA1 ASN 39 HB3 -0.01 0.03 0.04 -0.04 2.79 2.80 2uuyA1 ASN 39 HD21 0.01 0.06 -0.27 -0.04 7.03 6.78 2uuyA1 ASN 39 HD22 -0.03 0.02 -0.26 -0.04 7.74 7.44 2uuyA1 SER 40 H -0.18 0.47 0.21 -0.55 8.46 8.41 2uuyA1 SER 40 HA -0.07 0.26 0.81 -0.75 4.49 4.74 2uuyA1 SER 40 HB2 -0.28 -0.06 -0.12 -0.04 3.95 3.45 2uuyA1 SER 40 HB3 -0.51 -0.04 0.14 -0.04 3.93 3.48 2uuyA1 GLY 41 H -0.04 0.11 -0.12 -0.55 8.43 7.84 2uuyA1 GLY 41 HA2 0.03 0.01 0.32 -0.51 4.01 3.85 2uuyA1 GLY 41 HA3 0.08 0.21 0.77 -0.51 4.01 4.56 2uuyA1 TYR 42 H -0.19 0.08 -0.07 -0.55 8.29 7.57 2uuyA1 TYR 42 HA 0.01 0.09 0.44 -0.75 4.56 4.35 2uuyA1 TYR 42 HB2 0.00 0.04 0.05 -0.04 3.06 3.10 2uuyA1 TYR 42 HB3 -0.00 0.14 -0.08 -0.04 2.98 2.99 2uuyA1 TYR 42 HD2 0.01 0.13 -0.36 -0.04 7.15 6.89 2uuyA1 TYR 42 HE2 -0.01 0.04 -0.08 -0.04 6.85 6.75 2uuyA1 HIS 43 H 0.18 0.17 0.12 -0.55 8.41 8.33 2uuyA1 HIS 43 HA -0.13 0.19 0.70 -0.75 4.63 4.63 2uuyA1 HIS 43 HB2 -0.20 -0.03 0.08 -0.04 3.26 3.08 2uuyA1 HIS 43 HB3 -0.04 0.02 0.16 -0.04 3.20 3.29 2uuyA1 HIS 43 HD2 0.09 -0.00 -0.23 -0.04 6.97 6.78 2uuyA1 HIS 43 HE1 0.24 -0.03 -0.07 -0.04 7.75 7.84 2uuyA1 PHE 44 H -0.74 0.49 0.44 -0.55 8.34 7.98 2uuyA1 PHE 44 HA -0.06 0.19 1.01 -0.75 4.62 5.00 2uuyA1 PHE 44 HB2 -0.04 -0.02 0.06 -0.04 3.15 3.10 2uuyA1 PHE 44 HB3 -0.37 0.00 -0.14 -0.04 3.06 2.50 2uuyA1 PHE 44 HD2 -0.29 -0.03 -0.11 -0.04 7.28 6.81 2uuyA1 PHE 44 HE2 -0.17 0.09 -0.30 -0.04 7.38 6.96 2uuyA1 PHE 44 HZ -0.15 -0.07 -0.20 -0.04 7.32 6.86 2uuyA1 CYS 45 H -1.13 0.30 0.37 -0.55 8.50 7.50 2uuyA1 CYS 45 HA -0.13 0.05 0.53 -0.75 4.58 4.28 2uuyA1 CYS 45 HB2 -0.74 -0.09 -0.07 -0.04 2.97 2.04 2uuyA1 CYS 45 HB3 -0.21 0.19 0.11 -0.04 2.97 3.02 2uuyA1 GLY 46 H 0.03 0.63 0.14 -0.55 8.43 8.68 2uuyA1 GLY 46 HA2 0.16 0.17 1.01 -0.51 4.01 4.84 2uuyA1 GLY 46 HA3 0.17 0.00 0.45 -0.51 4.01 4.11 2uuyA1 GLY 47 H 0.12 0.41 0.34 -0.55 8.43 8.75 2uuyA1 GLY 47 HA2 0.06 0.46 0.54 -0.51 4.01 4.56 2uuyA1 GLY 47 HA3 0.05 -0.07 0.30 -0.51 4.01 3.78 2uuyA1 SER 48 H 0.10 0.64 0.38 -0.55 8.46 9.03 2uuyA1 SER 48 HA 0.18 0.35 1.11 -0.75 4.49 5.39 2uuyA1 SER 48 HB2 0.10 -0.04 0.15 -0.04 3.95 4.12 2uuyA1 SER 48 HB3 0.12 0.00 -0.00 -0.04 3.93 4.01 2uuyA1 LEU 49 H 0.17 0.68 0.34 -0.55 8.37 9.02 2uuyA1 LEU 49 HA 0.11 0.10 0.77 -0.75 4.35 4.57 2uuyA1 LEU 49 HB2 0.09 0.02 0.07 -0.04 1.64 1.78 2uuyA1 LEU 49 HB3 0.12 0.06 0.19 -0.04 1.64 1.97 2uuyA1 LEU 49 HG 0.08 -0.07 -0.22 -0.04 1.64 1.39 2uuyA1 LEU 49 HD13 0.06 0.02 -0.08 -0.04 0.93 0.89 2uuyA1 LEU 49 HD23 0.05 -0.01 -0.33 -0.04 0.89 0.56 2uuyA1 ILE 50 H 0.13 0.57 0.48 -0.55 8.25 8.88 2uuyA1 ILE 50 HA 0.05 0.18 1.12 -0.75 4.18 4.78 2uuyA1 ILE 50 HB 0.04 -0.03 0.12 -0.04 1.89 1.98 2uuyA1 ILE 50 HG12 0.14 0.02 -0.11 -0.04 1.49 1.49 2uuyA1 ILE 50 HG13 0.13 -0.02 -0.11 -0.04 1.21 1.18 2uuyA1 ILE 50 HG23 0.05 0.04 -0.11 -0.04 0.93 0.88 2uuyA1 ILE 50 HD13 -0.01 -0.01 -0.10 -0.04 0.88 0.72 2uuyA1 ASN 51 H 0.13 0.41 0.32 -0.55 8.53 8.85 2uuyA1 ASN 51 HA 0.07 0.12 0.22 -0.75 4.76 4.42 2uuyA1 ASN 51 HB2 0.09 -0.04 0.23 -0.04 2.88 3.12 2uuyA1 ASN 51 HB3 0.07 0.25 0.22 -0.04 2.79 3.28 2uuyA1 ASN 51 HD21 0.08 0.04 -0.10 -0.04 7.03 7.00 2uuyA1 ASN 51 HD22 0.03 0.10 -0.11 -0.04 7.74 7.72 2uuyA1 SER 52 H 0.07 0.23 0.14 -0.55 8.46 8.36 2uuyA1 SER 52 HA 0.04 0.11 0.28 -0.75 4.49 4.17 2uuyA1 SER 52 HB2 0.02 0.23 0.17 -0.04 3.95 4.32 2uuyA1 SER 52 HB3 0.03 0.01 0.13 -0.04 3.93 4.06 2uuyA1 GLN 53 H 0.13 -0.02 -0.37 -0.55 8.47 7.67 2uuyA1 GLN 53 HA -0.11 0.29 1.10 -0.75 4.36 4.89 2uuyA1 GLN 53 HB2 -0.05 0.00 0.02 -0.04 2.15 2.08 2uuyA1 GLN 53 HB3 -0.33 0.00 0.17 -0.04 2.02 1.82 2uuyA1 GLN 53 HG2 -0.06 0.05 -0.16 -0.04 2.40 2.19 2uuyA1 GLN 53 HG3 0.01 -0.13 -0.26 -0.04 2.39 1.97 2uuyA1 GLN 53 HE21 0.08 0.07 -0.02 -0.04 6.97 7.05 2uuyA1 GLN 53 HE22 0.10 -0.09 -0.04 -0.04 7.69 7.62 2uuyA1 TRP 54 H 0.18 0.26 -0.03 -0.55 7.97 7.84 2uuyA1 TRP 54 HA 0.00 0.43 1.14 -0.75 4.62 5.43 2uuyA1 TRP 54 HB2 -0.01 -0.12 -0.01 -0.04 3.23 3.04 2uuyA1 TRP 54 HB3 -0.01 0.06 -0.09 -0.04 3.23 3.15 2uuyA1 TRP 54 HD1 -0.02 -0.16 -0.17 -0.04 7.22 6.83 2uuyA1 TRP 54 HE1 -0.03 0.13 -0.05 -0.04 10.20 10.21 2uuyA1 TRP 54 HE3 -0.02 0.01 -0.30 -0.04 7.59 7.23 2uuyA1 TRP 54 HZ2 -0.05 0.18 0.00 -0.04 7.44 7.53 2uuyA1 TRP 54 HZ3 -0.04 -0.01 -0.36 -0.04 7.13 6.69 2uuyA1 TRP 54 HH2 -0.05 -0.01 -0.12 -0.04 7.19 6.97 2uuyA1 VAL 55 H 0.22 0.72 0.38 -0.55 8.24 9.02 2uuyA1 VAL 55 HA 0.14 0.22 1.00 -0.75 4.13 4.73 2uuyA1 VAL 55 HB 0.07 -0.00 0.02 -0.04 2.12 2.17 2uuyA1 VAL 55 HG13 0.07 -0.01 -0.33 -0.04 0.97 0.66 2uuyA1 VAL 55 HG23 0.05 -0.01 -0.28 -0.04 0.95 0.66 2uuyA1 VAL 56 H 0.12 0.68 0.40 -0.55 8.24 8.89 2uuyA1 VAL 56 HA 0.15 0.24 1.08 -0.75 4.13 4.84 2uuyA1 VAL 56 HB 0.10 -0.00 0.21 -0.04 2.12 2.39 2uuyA1 VAL 56 HG13 0.10 0.00 -0.08 -0.04 0.97 0.94 2uuyA1 VAL 56 HG23 0.11 -0.02 -0.03 -0.04 0.95 0.97 2uuyA1 SER 57 H 0.09 0.64 0.38 -0.55 8.46 9.03 2uuyA1 SER 57 HA 0.03 0.38 0.69 -0.75 4.49 4.84 2uuyA1 SER 57 HB2 0.03 -0.01 -0.11 -0.04 3.95 3.82 2uuyA1 SER 57 HB3 0.03 -0.04 -0.07 -0.04 3.93 3.81 2uuyA1 ALA 58 H -0.08 0.23 0.19 -0.55 8.40 8.18 2uuyA1 ALA 58 HA -0.09 0.26 0.72 -0.75 4.34 4.46 2uuyA1 ALA 58 HB3 -0.28 0.02 0.08 -0.04 1.41 1.20 2uuyA1 ALA 59 H -0.23 0.12 -0.37 -0.55 8.40 7.37 2uuyA1 ALA 59 HA -0.19 0.08 0.28 -0.75 4.34 3.76 2uuyA1 ALA 59 HB3 -0.84 0.07 0.07 -0.04 1.41 0.68 2uuyA1 HIS 60 H -0.24 0.05 -0.28 -0.55 8.41 7.40 2uuyA1 HIS 60 HA 0.01 0.15 0.36 -0.75 4.63 4.40 2uuyA1 HIS 60 HB2 0.11 0.08 0.10 -0.04 3.26 3.52 2uuyA1 HIS 60 HB3 0.13 -0.04 0.04 -0.04 3.20 3.28 2uuyA1 HIS 60 HD2 0.09 0.05 -0.26 -0.04 6.97 6.80 2uuyA1 HIS 60 HE1 0.07 0.05 0.21 -0.04 7.75 8.04 2uuyA1 CYS 61 H -0.29 0.24 -0.64 -0.55 8.50 7.27 2uuyA1 CYS 61 HA 0.12 0.17 0.59 -0.75 4.58 4.70 2uuyA1 CYS 61 HB2 -0.06 0.13 -0.03 -0.04 2.97 2.98 2uuyA1 CYS 61 HB3 0.15 -0.02 -0.01 -0.04 2.97 3.05 2uuyA1 TYR 62 H 0.11 0.40 -0.37 -0.55 8.29 7.88 2uuyA1 TYR 62 HA 0.03 -0.07 0.28 -0.75 4.56 4.05 2uuyA1 TYR 62 HB2 -0.02 -0.05 0.06 -0.04 3.06 3.01 2uuyA1 TYR 62 HB3 0.01 0.04 0.03 -0.04 2.98 3.01 2uuyA1 TYR 62 HD2 0.02 -0.05 -0.23 -0.04 7.15 6.85 2uuyA1 TYR 62 HE2 0.02 0.01 -0.06 -0.04 6.85 6.78 2uuyA1 LYS 63 H -0.65 0.27 0.20 -0.55 8.42 7.69 2uuyA1 LYS 63 HA -0.33 0.05 0.32 -0.75 4.32 3.60 2uuyA1 LYS 63 HB2 -0.27 -0.06 0.14 -0.04 1.87 1.64 2uuyA1 LYS 63 HB3 -0.28 0.16 -0.07 -0.04 1.79 1.55 2uuyA1 LYS 63 HG2 -0.53 -0.03 -0.21 -0.04 1.46 0.65 2uuyA1 LYS 63 HG3 -0.41 0.15 -0.45 -0.04 1.46 0.72 2uuyA1 LYS 63 HD2 -1.14 0.00 -0.13 -0.04 1.69 0.38 2uuyA1 LYS 63 HD3 -1.31 -0.06 -0.15 -0.04 1.68 0.12 2uuyA1 LYS 63 HE2 -0.29 -0.04 -0.01 -0.04 2.99 2.61 2uuyA1 LYS 63 HE3 -0.39 -0.04 -0.02 -0.04 2.99 2.50 2uuyA1 SER 64 H -0.21 0.14 0.11 -0.55 8.46 7.95 2uuyA1 SER 64 HA -0.19 0.05 0.72 -0.75 4.49 4.32 2uuyA1 SER 64 HB2 -0.09 0.02 0.10 -0.04 3.95 3.94 2uuyA1 SER 64 HB3 -0.07 0.02 -0.00 -0.04 3.93 3.84 2uuyA1 GLY 65 H -0.09 0.10 0.16 -0.55 8.43 8.05 2uuyA1 GLY 65 HA2 -0.06 0.01 0.31 -0.51 4.01 3.76 2uuyA1 GLY 65 HA3 -0.08 0.10 0.32 -0.51 4.01 3.83 2uuyA1 ILE 66 H -0.06 0.09 0.10 -0.55 8.25 7.83 2uuyA1 ILE 66 HA 0.03 0.31 0.76 -0.75 4.18 4.53 2uuyA1 ILE 66 HB -0.01 -0.06 0.06 -0.04 1.89 1.83 2uuyA1 ILE 66 HG12 0.13 0.08 -0.29 -0.04 1.49 1.37 2uuyA1 ILE 66 HG13 -0.11 0.01 -0.37 -0.04 1.21 0.70 2uuyA1 ILE 66 HG23 0.05 -0.03 -0.28 -0.04 0.93 0.63 2uuyA1 ILE 66 HD13 0.02 -0.04 -0.09 -0.04 0.88 0.73 2uuyA1 GLN 67 H 0.02 0.85 0.39 -0.55 8.47 9.18 2uuyA1 GLN 67 HA -0.00 0.03 0.88 -0.75 4.36 4.52 2uuyA1 GLN 67 HB2 0.01 0.01 -0.04 -0.04 2.15 2.09 2uuyA1 GLN 67 HB3 0.02 0.00 0.08 -0.04 2.02 2.08 2uuyA1 GLN 67 HG2 0.07 0.08 -0.34 -0.04 2.40 2.17 2uuyA1 GLN 67 HG3 0.05 -0.06 -0.26 -0.04 2.39 2.08 2uuyA1 GLN 67 HE21 -0.00 0.02 -0.11 -0.04 6.97 6.83 2uuyA1 GLN 67 HE22 0.05 -0.02 -0.20 -0.04 7.69 7.48 2uuyA1 VAL 68 H -0.01 0.65 0.26 -0.55 8.24 8.59 2uuyA1 VAL 68 HA -0.04 0.17 0.84 -0.75 4.13 4.35 2uuyA1 VAL 68 HB -0.03 0.07 0.08 -0.04 2.12 2.19 2uuyA1 VAL 68 HG13 -0.02 -0.03 -0.26 -0.04 0.97 0.63 2uuyA1 VAL 68 HG23 -0.03 -0.01 -0.18 -0.04 0.95 0.69 2uuyA1 ARG 69 H -0.07 0.70 0.31 -0.55 8.46 8.85 2uuyA1 ARG 69 HA -0.19 0.32 1.08 -0.75 4.34 4.80 2uuyA1 ARG 69 HB2 -0.16 -0.04 0.19 -0.04 1.90 1.85 2uuyA1 ARG 69 HB3 -0.26 -0.00 0.02 -0.04 1.80 1.53 2uuyA1 ARG 69 HG2 0.05 0.02 -0.16 -0.04 1.67 1.54 2uuyA1 ARG 69 HG3 -0.01 0.04 -0.33 -0.04 1.67 1.33 2uuyA1 ARG 69 HD2 -0.04 -0.01 -0.11 -0.04 3.22 3.01 2uuyA1 ARG 69 HD3 0.05 0.01 -0.09 -0.04 3.22 3.15 2uuyA1 LEU 70 H -0.17 0.68 0.32 -0.55 8.37 8.65 2uuyA1 LEU 70 HA -0.02 0.00 0.83 -0.75 4.35 4.41 2uuyA1 LEU 70 HB2 -0.08 0.00 0.08 -0.04 1.64 1.60 2uuyA1 LEU 70 HB3 -0.02 0.00 0.10 -0.04 1.64 1.67 2uuyA1 LEU 70 HG -0.05 0.00 -0.14 -0.04 1.64 1.41 2uuyA1 LEU 70 HD13 -0.01 -0.00 -0.09 -0.04 0.93 0.79 2uuyA1 LEU 70 HD23 0.01 0.00 -0.19 -0.04 0.89 0.66 2uuyA1 GLY 71 H -0.00 0.33 0.21 -0.55 8.43 8.43 2uuyA1 GLY 71 HA2 -0.01 0.23 0.32 -0.51 4.01 4.03 2uuyA1 GLY 71 HA3 -0.06 0.30 0.26 -0.51 4.01 4.01 2uuyA1 GLU 72 H 0.04 0.08 -0.35 -0.55 8.60 7.82 2uuyA1 GLU 72 HA -0.02 0.03 0.43 -0.75 4.29 3.98 2uuyA1 GLU 72 HB2 0.04 0.01 -0.08 -0.04 2.09 2.01 2uuyA1 GLU 72 HB3 -0.11 0.06 -0.30 -0.04 1.99 1.60 2uuyA1 GLU 72 HG2 -0.20 0.00 -0.32 -0.04 2.34 1.78 2uuyA1 GLU 72 HG3 -0.31 0.01 -0.12 -0.04 2.34 1.88 2uuyA1 ASP 73 H 0.08 0.13 0.03 -0.55 8.40 8.09 2uuyA1 ASP 73 HA 0.27 0.15 0.58 -0.75 4.63 4.88 2uuyA1 ASP 73 HB2 0.07 -0.01 0.09 -0.04 2.71 2.82 2uuyA1 ASP 73 HB3 0.07 -0.04 0.21 -0.04 2.70 2.90 2uuyA1 ASN 74 H 0.08 0.12 0.14 -0.55 8.53 8.32 2uuyA1 ASN 74 HA 0.13 0.36 0.55 -0.75 4.76 5.04 2uuyA1 ASN 74 HB2 0.06 -0.01 0.08 -0.04 2.88 2.97 2uuyA1 ASN 74 HB3 0.04 0.06 0.21 -0.04 2.79 3.05 2uuyA1 ASN 74 HD21 0.03 0.06 -0.06 -0.04 7.03 7.02 2uuyA1 ASN 74 HD22 0.04 0.02 -0.03 -0.04 7.74 7.73 2uuyA1 ILE 75 H -0.10 0.72 0.30 -0.55 8.25 8.63 2uuyA1 ILE 75 HA -0.23 0.04 0.45 -0.75 4.18 3.69 2uuyA1 ILE 75 HB -0.43 -0.04 0.11 -0.04 1.89 1.49 2uuyA1 ILE 75 HG12 -0.62 0.22 0.13 -0.04 1.49 1.18 2uuyA1 ILE 75 HG13 -0.24 -0.04 -0.01 -0.04 1.21 0.89 2uuyA1 ILE 75 HG23 -1.39 0.01 -0.07 -0.04 0.93 -0.56 2uuyA1 ILE 75 HD13 -0.58 -0.00 0.01 -0.04 0.88 0.26 2uuyA1 ASN 76 H -0.03 0.00 -0.35 -0.55 8.53 7.61 2uuyA1 ASN 76 HA -0.02 0.21 0.78 -0.75 4.76 4.98 2uuyA1 ASN 76 HB2 0.01 -0.05 0.02 -0.04 2.88 2.82 2uuyA1 ASN 76 HB3 0.01 0.02 0.12 -0.04 2.79 2.90 2uuyA1 ASN 76 HD21 0.02 0.09 -0.08 -0.04 7.03 7.02 2uuyA1 ASN 76 HD22 0.02 -0.07 -0.01 -0.04 7.74 7.64 2uuyA1 VAL 77 H 0.00 0.36 -0.24 -0.55 8.24 7.81 2uuyA1 VAL 77 HA 0.02 0.16 0.77 -0.75 4.13 4.32 2uuyA1 VAL 77 HB 0.02 -0.10 -0.01 -0.04 2.12 2.00 2uuyA1 VAL 77 HG13 0.02 0.01 -0.21 -0.04 0.97 0.75 2uuyA1 VAL 77 HG23 0.02 -0.01 -0.22 -0.04 0.95 0.69 2uuyA1 VAL 78 H 0.03 0.20 0.07 -0.55 8.24 7.99 2uuyA1 VAL 78 HA 0.08 0.02 0.75 -0.75 4.13 4.22 2uuyA1 VAL 78 HB 0.04 0.04 0.16 -0.04 2.12 2.32 2uuyA1 VAL 78 HG13 0.09 -0.01 -0.11 -0.04 0.97 0.90 2uuyA1 VAL 78 HG23 0.11 0.02 -0.02 -0.04 0.95 1.01 2uuyA1 GLU 79 H 0.03 0.08 0.24 -0.55 8.60 8.41 2uuyA1 GLU 79 HA 0.03 0.28 0.85 -0.75 4.29 4.69 2uuyA1 GLU 79 HB2 0.02 -0.07 0.12 -0.04 2.09 2.12 2uuyA1 GLU 79 HB3 0.02 0.04 0.13 -0.04 1.99 2.13 2uuyA1 GLU 79 HG2 0.02 0.08 -0.12 -0.04 2.34 2.28 2uuyA1 GLU 79 HG3 0.03 0.18 -0.21 -0.04 2.34 2.30 2uuyA1 GLY 80 H 0.04 -0.05 0.09 -0.55 8.43 7.96 2uuyA1 GLY 80 HA2 0.04 0.05 0.28 -0.51 4.01 3.87 2uuyA1 GLY 80 HA3 0.02 0.25 0.69 -0.51 4.01 4.46 2uuyA1 ASN 81 H -0.00 0.01 -0.03 -0.55 8.53 7.95 2uuyA1 ASN 81 HA -0.01 0.25 0.89 -0.75 4.76 5.14 2uuyA1 ASN 81 HB2 -0.01 0.06 0.06 -0.04 2.88 2.95 2uuyA1 ASN 81 HB3 -0.01 -0.03 0.13 -0.04 2.79 2.83 2uuyA1 ASN 81 HD21 0.00 0.01 -0.09 -0.04 7.03 6.91 2uuyA1 ASN 81 HD22 -0.00 0.04 0.00 -0.04 7.74 7.74 2uuyA1 GLU 82 H -0.06 -0.18 -0.07 -0.55 8.60 7.75 2uuyA1 GLU 82 HA -0.23 0.32 0.40 -0.75 4.29 4.03 2uuyA1 GLU 82 HB2 -0.32 -0.05 -0.02 -0.04 2.09 1.65 2uuyA1 GLU 82 HB3 -1.12 0.05 -0.13 -0.04 1.99 0.75 2uuyA1 GLU 82 HG2 -0.21 0.07 -0.06 -0.04 2.34 2.09 2uuyA1 GLU 82 HG3 -0.18 0.07 -0.16 -0.04 2.34 2.03 2uuyA1 GLN 83 H -0.29 0.47 0.24 -0.55 8.47 8.34 2uuyA1 GLN 83 HA -0.10 0.16 0.66 -0.75 4.36 4.33 2uuyA1 GLN 83 HB2 -0.09 -0.14 0.07 -0.04 2.15 1.96 2uuyA1 GLN 83 HB3 -0.04 0.03 0.00 -0.04 2.02 1.97 2uuyA1 GLN 83 HG2 -0.03 0.11 -0.05 -0.04 2.40 2.38 2uuyA1 GLN 83 HG3 -0.07 0.09 -0.30 -0.04 2.39 2.07 2uuyA1 GLN 83 HE21 -0.01 0.51 0.13 -0.04 6.97 7.56 2uuyA1 GLN 83 HE22 -0.02 0.04 -0.05 -0.04 7.69 7.61 2uuyA1 PHE 84 H 0.15 0.25 0.06 -0.55 8.34 8.24 2uuyA1 PHE 84 HA -0.03 0.23 0.85 -0.75 4.62 4.91 2uuyA1 PHE 84 HB2 -0.03 0.01 0.12 -0.04 3.15 3.21 2uuyA1 PHE 84 HB3 -0.03 0.02 -0.04 -0.04 3.06 2.97 2uuyA1 PHE 84 HD2 -0.03 0.03 -0.09 -0.04 7.28 7.15 2uuyA1 PHE 84 HE2 -0.03 0.03 -0.11 -0.04 7.38 7.23 2uuyA1 PHE 84 HZ -0.03 -0.04 -0.09 -0.04 7.32 7.12 2uuyA1 ILE 85 H 0.03 0.73 0.28 -0.55 8.25 8.75 2uuyA1 ILE 85 HA 0.02 0.15 0.96 -0.75 4.18 4.57 2uuyA1 ILE 85 HB -0.02 -0.03 -0.02 -0.04 1.89 1.77 2uuyA1 ILE 85 HG12 0.00 0.10 -0.24 -0.04 1.49 1.31 2uuyA1 ILE 85 HG13 -0.00 -0.15 -0.70 -0.04 1.21 0.31 2uuyA1 ILE 85 HG23 -0.04 0.10 -0.03 -0.04 0.93 0.92 2uuyA1 ILE 85 HD13 -0.02 0.04 -0.23 -0.04 0.88 0.63 2uuyA1 SER 86 H -0.01 0.15 0.18 -0.55 8.46 8.23 2uuyA1 SER 86 HA -0.01 0.09 0.60 -0.75 4.49 4.41 2uuyA1 SER 86 HB2 -0.03 -0.06 0.09 -0.04 3.95 3.92 2uuyA1 SER 86 HB3 -0.03 0.14 -0.01 -0.04 3.93 3.99 2uuyA1 ALA 87 H -0.03 0.62 0.35 -0.55 8.40 8.80 2uuyA1 ALA 87 HA -0.08 0.15 0.78 -0.75 4.34 4.44 2uuyA1 ALA 87 HB3 -0.03 -0.01 0.04 -0.04 1.41 1.37 2uuyA1 SER 88 H -0.12 0.46 0.26 -0.55 8.46 8.51 2uuyA1 SER 88 HA -0.05 0.10 0.54 -0.75 4.49 4.32 2uuyA1 SER 88 HB2 -0.07 0.00 0.03 -0.04 3.95 3.87 2uuyA1 SER 88 HB3 -0.08 -0.05 0.00 -0.04 3.93 3.76 2uuyA1 LYS 89 H -0.11 0.32 0.14 -0.55 8.42 8.21 2uuyA1 LYS 89 HA 0.03 0.19 0.68 -0.75 4.32 4.46 2uuyA1 LYS 89 HB2 -0.08 -0.12 0.04 -0.04 1.87 1.67 2uuyA1 LYS 89 HB3 0.08 0.03 0.01 -0.04 1.79 1.86 2uuyA1 LYS 89 HG2 0.00 0.18 -0.05 -0.04 1.46 1.56 2uuyA1 LYS 89 HG3 -0.08 -0.07 -0.42 -0.04 1.46 0.86 2uuyA1 LYS 89 HD2 0.06 -0.07 -0.05 -0.04 1.69 1.59 2uuyA1 LYS 89 HD3 0.08 0.03 -0.02 -0.04 1.68 1.72 2uuyA1 LYS 89 HE2 0.01 0.06 -0.03 -0.04 2.99 3.00 2uuyA1 LYS 89 HE3 -0.01 0.01 -0.05 -0.04 2.99 2.89 2uuyA1 SER 90 H 0.13 0.29 0.05 -0.55 8.46 8.38 2uuyA1 SER 90 HA 0.15 0.00 0.79 -0.75 4.49 4.68 2uuyA1 SER 90 HB2 0.24 0.00 0.11 -0.04 3.95 4.26 2uuyA1 SER 90 HB3 0.23 -0.01 -0.04 -0.04 3.93 4.07 2uuyA1 ILE 91 H 0.23 0.75 0.15 -0.55 8.25 8.82 2uuyA1 ILE 91 HA 0.14 0.18 0.74 -0.75 4.18 4.49 2uuyA1 ILE 91 HB 0.23 -0.05 0.17 -0.04 1.89 2.20 2uuyA1 ILE 91 HG12 0.14 0.08 -0.15 -0.04 1.49 1.52 2uuyA1 ILE 91 HG13 0.21 -0.16 -0.27 -0.04 1.21 0.95 2uuyA1 ILE 91 HG23 0.19 0.03 -0.10 -0.04 0.93 1.00 2uuyA1 ILE 91 HD13 0.25 0.01 -0.09 -0.04 0.88 1.00 2uuyA1 VAL 92 H 0.04 0.21 0.14 -0.55 8.24 8.08 2uuyA1 VAL 92 HA 0.08 0.04 0.79 -0.75 4.13 4.29 2uuyA1 VAL 92 HB -0.08 0.01 0.12 -0.04 2.12 2.14 2uuyA1 VAL 92 HG13 -0.10 0.00 0.02 -0.04 0.97 0.84 2uuyA1 VAL 92 HG23 -0.01 0.03 -0.13 -0.04 0.95 0.79 2uuyA1 HIS 93 H -0.05 0.46 0.37 -0.55 8.41 8.65 2uuyA1 HIS 93 HA -0.31 0.08 0.54 -0.75 4.63 4.20 2uuyA1 HIS 93 HB2 -0.78 0.06 0.22 -0.04 3.26 2.73 2uuyA1 HIS 93 HB3 -0.27 0.04 0.24 -0.04 3.20 3.17 2uuyA1 HIS 93 HD2 -1.79 -0.02 -0.02 -0.04 6.97 5.09 2uuyA1 HIS 93 HE1 -0.12 0.05 -0.02 -0.04 7.75 7.62 2uuyA1 PRO 94 HA 0.05 0.13 0.38 -0.51 4.44 4.49 2uuyA1 PRO 94 HB2 0.02 -0.01 0.02 -0.04 2.28 2.26 2uuyA1 PRO 94 HB3 0.04 0.05 0.12 -0.04 2.02 2.19 2uuyA1 PRO 94 HG2 0.06 0.01 0.08 -0.04 2.03 2.14 2uuyA1 PRO 94 HG3 0.08 0.10 0.10 -0.04 2.03 2.27 2uuyA1 PRO 94 HD2 -0.67 0.00 0.21 -0.04 3.68 3.18 2uuyA1 PRO 94 HD3 0.08 0.21 0.28 -0.04 3.65 4.17 2uuyA1 SER 95 H 0.54 -0.00 -0.36 -0.55 8.46 8.08 2uuyA1 SER 95 HA 0.06 0.25 0.76 -0.75 4.49 4.81 2uuyA1 SER 95 HB2 0.13 -0.07 -0.01 -0.04 3.95 3.96 2uuyA1 SER 95 HB3 0.03 -0.02 0.09 -0.04 3.93 3.98 2uuyA1 TYR 96 H 0.21 0.46 -0.27 -0.55 8.29 8.15 2uuyA1 TYR 96 HA -0.09 0.21 0.54 -0.75 4.56 4.46 2uuyA1 TYR 96 HB2 -0.05 0.02 0.22 -0.04 3.06 3.21 2uuyA1 TYR 96 HB3 -0.02 0.12 0.08 -0.04 2.98 3.13 2uuyA1 TYR 96 HD2 -0.03 0.09 -0.28 -0.04 7.15 6.89 2uuyA1 TYR 96 HE2 0.02 0.03 -0.18 -0.04 6.85 6.67 2uuyA1 ASN 97 H -0.28 0.47 0.15 -0.55 8.53 8.32 2uuyA1 ASN 97 HA -0.33 0.17 0.81 -0.75 4.76 4.65 2uuyA1 ASN 97 HB2 -0.15 0.20 0.01 -0.04 2.88 2.90 2uuyA1 ASN 97 HB3 -0.18 -0.17 0.21 -0.04 2.79 2.61 2uuyA1 ASN 97 HD21 -0.10 0.05 0.02 -0.04 7.03 6.96 2uuyA1 ASN 97 HD22 -0.09 0.08 0.01 -0.04 7.74 7.70 2uuyA1 SER 98 H -0.43 0.27 0.08 -0.55 8.46 7.84 2uuyA1 SER 98 HA -0.52 0.09 0.30 -0.75 4.49 3.60 2uuyA1 SER 98 HB2 -0.03 0.06 0.08 -0.04 3.95 4.02 2uuyA1 SER 98 HB3 -0.17 0.04 0.02 -0.04 3.93 3.78 2uuyA1 ASN 99 H -0.21 -0.02 -0.27 -0.55 8.53 7.48 2uuyA1 ASN 99 HA -0.15 0.23 0.75 -0.75 4.76 4.84 2uuyA1 ASN 99 HB2 -0.11 0.01 0.04 -0.04 2.88 2.77 2uuyA1 ASN 99 HB3 -0.13 -0.06 0.04 -0.04 2.79 2.60 2uuyA1 ASN 99 HD21 -0.10 0.03 -0.08 -0.04 7.03 6.84 2uuyA1 ASN 99 HD22 -0.11 -0.04 -0.17 -0.04 7.74 7.38 2uuyA1 THR 100 H -0.20 -0.02 -0.06 -0.55 8.28 7.46 2uuyA1 THR 100 HA -0.27 0.27 0.70 -0.75 4.39 4.34 2uuyA1 THR 100 HB -0.13 0.06 0.09 -0.04 4.32 4.30 2uuyA1 THR 100 HG23 -0.11 0.02 -0.03 -0.04 1.22 1.05 2uuyA1 LEU 101 H -0.23 0.30 -0.19 -0.55 8.37 7.71 2uuyA1 LEU 101 HA 0.03 0.11 0.21 -0.75 4.35 3.95 2uuyA1 LEU 101 HB2 -0.42 0.19 0.08 -0.04 1.64 1.44 2uuyA1 LEU 101 HB3 0.06 -0.14 0.13 -0.04 1.64 1.65 2uuyA1 LEU 101 HG -0.33 0.06 -0.42 -0.04 1.64 0.91 2uuyA1 LEU 101 HD13 -0.42 -0.00 -0.11 -0.04 0.93 0.36 2uuyA1 LEU 101 HD23 0.08 -0.00 -0.04 -0.04 0.89 0.89 2uuyA1 ASN 102 H -0.09 -0.00 -0.34 -0.55 8.53 7.55 2uuyA1 ASN 102 HA 0.05 0.01 0.52 -0.75 4.76 4.59 2uuyA1 ASN 102 HB2 -0.04 0.06 0.03 -0.04 2.88 2.89 2uuyA1 ASN 102 HB3 -0.05 0.06 0.03 -0.04 2.79 2.78 2uuyA1 ASN 102 HD21 -0.01 -0.04 -0.01 -0.04 7.03 6.92 2uuyA1 ASN 102 HD22 -0.03 0.08 -0.02 -0.04 7.74 7.72 2uuyA1 ASN 103 H 0.05 0.08 0.14 -0.55 8.53 8.25 2uuyA1 ASN 103 HA -0.14 0.00 0.29 -0.75 4.76 4.16 2uuyA1 ASN 103 HB2 -0.13 0.22 -0.18 -0.04 2.88 2.74 2uuyA1 ASN 103 HB3 -0.75 -0.07 0.06 -0.04 2.79 1.98 2uuyA1 ASN 103 HD21 -0.08 -0.02 -0.12 -0.04 7.03 6.76 2uuyA1 ASN 103 HD22 -0.09 0.50 -0.32 -0.04 7.74 7.79 2uuyA1 ASP 104 H 0.02 0.17 -0.09 -0.55 8.40 7.95 2uuyA1 ASP 104 HA -0.04 0.07 0.51 -0.75 4.63 4.41 2uuyA1 ASP 104 HB2 0.20 0.36 0.05 -0.04 2.71 3.28 2uuyA1 ASP 104 HB3 0.11 -0.03 0.24 -0.04 2.70 2.98 2uuyA1 ILE 105 H -0.23 0.59 0.31 -0.55 8.25 8.37 2uuyA1 ILE 105 HA -0.10 0.35 0.96 -0.75 4.18 4.64 2uuyA1 ILE 105 HB -0.38 -0.01 -0.32 -0.04 1.89 1.14 2uuyA1 ILE 105 HG12 0.19 0.00 -0.17 -0.04 1.49 1.47 2uuyA1 ILE 105 HG13 0.02 0.16 0.12 -0.04 1.21 1.47 2uuyA1 ILE 105 HG23 -0.87 -0.01 -0.14 -0.04 0.93 -0.14 2uuyA1 ILE 105 HD13 0.02 -0.02 -0.10 -0.04 0.88 0.74 2uuyA1 MET 106 H 0.05 0.68 0.20 -0.55 8.47 8.85 2uuyA1 MET 106 HA 0.23 0.27 0.76 -0.75 4.52 5.04 2uuyA1 MET 106 HB2 0.01 -0.04 -0.40 -0.04 2.15 1.68 2uuyA1 MET 106 HB3 0.04 -0.05 -0.57 -0.04 2.03 1.41 2uuyA1 MET 106 HG2 0.16 -0.02 -0.59 -0.04 2.63 2.13 2uuyA1 MET 106 HG3 0.18 -0.00 -0.57 -0.04 2.56 2.14 2uuyA1 MET 106 HE3 0.06 0.02 -0.31 -0.04 2.10 1.82 2uuyA1 LEU 107 H 0.33 0.67 0.23 -0.55 8.37 9.05 2uuyA1 LEU 107 HA 0.25 0.31 1.05 -0.75 4.35 5.21 2uuyA1 LEU 107 HB2 0.10 0.03 0.10 -0.04 1.64 1.82 2uuyA1 LEU 107 HB3 0.35 0.02 -0.10 -0.04 1.64 1.86 2uuyA1 LEU 107 HG 0.17 -0.06 -0.24 -0.04 1.64 1.46 2uuyA1 LEU 107 HD13 -0.80 -0.01 -0.06 -0.04 0.93 0.01 2uuyA1 LEU 107 HD23 0.02 0.03 -0.10 -0.04 0.89 0.79 2uuyA1 ILE 108 H 0.26 0.74 0.31 -0.55 8.25 9.01 2uuyA1 ILE 108 HA 0.10 0.27 1.02 -0.75 4.18 4.82 2uuyA1 ILE 108 HB 0.08 -0.05 0.09 -0.04 1.89 1.96 2uuyA1 ILE 108 HG12 0.07 0.03 -0.02 -0.04 1.49 1.53 2uuyA1 ILE 108 HG13 0.11 -0.10 -0.39 -0.04 1.21 0.79 2uuyA1 ILE 108 HG23 -0.03 0.01 -0.21 -0.04 0.93 0.65 2uuyA1 ILE 108 HD13 0.04 0.01 -0.20 -0.04 0.88 0.68 2uuyA1 LYS 109 H -0.23 0.42 0.24 -0.55 8.42 8.29 2uuyA1 LYS 109 HA -1.22 0.27 1.03 -0.75 4.32 3.64 2uuyA1 LYS 109 HB2 -1.50 -0.03 0.05 -0.04 1.87 0.34 2uuyA1 LYS 109 HB3 -0.50 -0.13 0.08 -0.04 1.79 1.20 2uuyA1 LYS 109 HG2 -0.60 0.21 -0.08 -0.04 1.46 0.94 2uuyA1 LYS 109 HG3 -1.64 0.02 0.09 -0.04 1.46 -0.11 2uuyA1 LYS 109 HD2 -0.32 -0.08 -0.03 -0.04 1.69 1.22 2uuyA1 LYS 109 HD3 -0.26 -0.02 -0.07 -0.04 1.68 1.29 2uuyA1 LYS 109 HE2 -0.19 0.05 -0.02 -0.04 2.99 2.80 2uuyA1 LYS 109 HE3 -0.06 0.01 -0.01 -0.04 2.99 2.89 2uuyA1 LEU 110 H -0.47 0.64 0.25 -0.55 8.37 8.24 2uuyA1 LEU 110 HA -0.15 0.13 0.69 -0.75 4.35 4.27 2uuyA1 LEU 110 HB2 -0.16 -0.04 0.07 -0.04 1.64 1.46 2uuyA1 LEU 110 HB3 -0.10 0.12 0.03 -0.04 1.64 1.65 2uuyA1 LEU 110 HG -0.14 -0.02 -0.33 -0.04 1.64 1.11 2uuyA1 LEU 110 HD13 -0.04 0.02 -0.13 -0.04 0.93 0.74 2uuyA1 LEU 110 HD23 -0.06 -0.01 -0.25 -0.04 0.89 0.53 2uuyA1 LYS 111 H -0.09 0.60 0.30 -0.55 8.42 8.68 2uuyA1 LYS 111 HA -0.10 0.04 0.40 -0.75 4.32 3.91 2uuyA1 LYS 111 HB2 -0.06 0.02 0.06 -0.04 1.87 1.86 2uuyA1 LYS 111 HB3 -0.05 -0.10 0.14 -0.04 1.79 1.75 2uuyA1 LYS 111 HG2 -0.04 0.02 -0.16 -0.04 1.46 1.23 2uuyA1 LYS 111 HG3 -0.04 0.01 0.06 -0.04 1.46 1.45 2uuyA1 LYS 111 HD2 -0.03 0.00 -0.02 -0.04 1.69 1.60 2uuyA1 LYS 111 HD3 -0.02 -0.05 -0.00 -0.04 1.68 1.57 2uuyA1 LYS 111 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.92 2uuyA1 LYS 111 HE3 -0.02 0.02 0.00 -0.04 2.99 2.94 2uuyA1 SER 112 H -0.06 0.10 -0.05 -0.55 8.46 7.90 2uuyA1 SER 112 HA -0.05 0.16 0.58 -0.75 4.49 4.44 2uuyA1 SER 112 HB2 -0.02 0.04 0.06 -0.04 3.95 3.99 2uuyA1 SER 112 HB3 -0.02 0.04 0.01 -0.04 3.93 3.91 2uuyA1 ALA 113 H -0.03 0.11 0.07 -0.55 8.40 8.01 2uuyA1 ALA 113 HA -0.04 0.10 0.46 -0.75 4.34 4.10 2uuyA1 ALA 113 HB3 -0.01 -0.00 0.04 -0.04 1.41 1.39 2uuyA1 ALA 114 H -0.02 0.56 0.34 -0.55 8.40 8.74 2uuyA1 ALA 114 HA -0.01 0.04 0.54 -0.75 4.34 4.16 2uuyA1 ALA 114 HB3 -0.00 -0.02 -0.01 -0.04 1.41 1.34 2uuyA1 SER 115 H -0.00 0.14 0.07 -0.55 8.46 8.13 2uuyA1 SER 115 HA 0.01 0.12 0.76 -0.75 4.49 4.62 2uuyA1 SER 115 HB2 0.00 0.04 0.06 -0.04 3.95 4.01 2uuyA1 SER 115 HB3 0.00 -0.02 0.15 -0.04 3.93 4.02 2uuyA1 LEU 116 H 0.01 0.14 0.07 -0.55 8.37 8.05 2uuyA1 LEU 116 HA 0.02 0.21 0.47 -0.75 4.35 4.29 2uuyA1 LEU 116 HB2 0.02 -0.03 0.11 -0.04 1.64 1.70 2uuyA1 LEU 116 HB3 0.03 0.05 0.09 -0.04 1.64 1.77 2uuyA1 LEU 116 HG 0.02 0.07 -0.05 -0.04 1.64 1.64 2uuyA1 LEU 116 HD13 0.03 -0.05 -0.04 -0.04 0.93 0.83 2uuyA1 LEU 116 HD23 0.03 -0.03 -0.33 -0.04 0.89 0.52 2uuyA1 ASN 117 H 0.02 0.68 0.38 -0.55 8.53 9.06 2uuyA1 ASN 117 HA 0.01 0.14 0.58 -0.75 4.76 4.73 2uuyA1 ASN 117 HB2 0.01 -0.10 0.18 -0.04 2.88 2.92 2uuyA1 ASN 117 HB3 0.01 0.17 -0.18 -0.04 2.79 2.75 2uuyA1 ASN 117 HD21 -0.00 0.04 -0.04 -0.04 7.03 6.99 2uuyA1 ASN 117 HD22 0.00 0.04 -0.11 -0.04 7.74 7.63 2uuyA1 SER 118 H 0.01 0.18 0.14 -0.55 8.46 8.25 2uuyA1 SER 118 HA 0.02 0.11 0.25 -0.75 4.49 4.12 2uuyA1 SER 118 HB2 0.01 0.06 0.07 -0.04 3.95 4.05 2uuyA1 SER 118 HB3 0.01 -0.00 0.10 -0.04 3.93 4.00 2uuyA1 ARG 119 H 0.01 -0.01 -0.26 -0.55 8.46 7.65 2uuyA1 ARG 119 HA -0.00 0.30 0.81 -0.75 4.34 4.70 2uuyA1 ARG 119 HB2 -0.00 -0.00 0.02 -0.04 1.90 1.88 2uuyA1 ARG 119 HB3 -0.00 -0.00 0.07 -0.04 1.80 1.82 2uuyA1 ARG 119 HG2 0.00 0.01 -0.04 -0.04 1.67 1.60 2uuyA1 ARG 119 HG3 0.00 0.01 -0.20 -0.04 1.67 1.44 2uuyA1 ARG 119 HD2 0.00 -0.06 -0.03 -0.04 3.22 3.09 2uuyA1 ARG 119 HD3 0.00 0.03 -0.02 -0.04 3.22 3.20 2uuyA1 VAL 120 H 0.01 0.12 -0.30 -0.55 8.24 7.52 2uuyA1 VAL 120 HA 0.01 0.32 0.83 -0.75 4.13 4.54 2uuyA1 VAL 120 HB 0.00 0.05 0.15 -0.04 2.12 2.28 2uuyA1 VAL 120 HG13 0.01 -0.03 -0.13 -0.04 0.97 0.78 2uuyA1 VAL 120 HG23 -0.02 -0.04 -0.18 -0.04 0.95 0.67 2uuyA1 ALA 121 H 0.06 0.58 -0.09 -0.55 8.40 8.40 2uuyA1 ALA 121 HA 0.05 0.06 0.80 -0.75 4.34 4.49 2uuyA1 ALA 121 HB3 0.06 0.06 -0.16 -0.04 1.41 1.33 2uuyA1 SER 122 H 0.06 0.08 0.02 -0.55 8.46 8.07 2uuyA1 SER 122 HA 0.10 0.00 0.53 -0.75 4.49 4.36 2uuyA1 SER 122 HB2 0.05 0.00 -0.26 -0.04 3.95 3.70 2uuyA1 SER 122 HB3 0.06 0.00 -0.37 -0.04 3.93 3.58 2uuyA1 ILE 123 H 0.03 0.65 0.35 -0.55 8.25 8.73 2uuyA1 ILE 123 HA -0.10 0.16 0.87 -0.75 4.18 4.36 2uuyA1 ILE 123 HB -0.70 -0.00 -0.02 -0.04 1.89 1.13 2uuyA1 ILE 123 HG12 -0.52 -0.07 -0.18 -0.04 1.49 0.67 2uuyA1 ILE 123 HG13 -0.22 0.12 -0.20 -0.04 1.21 0.87 2uuyA1 ILE 123 HG23 -0.12 0.05 -0.04 -0.04 0.93 0.78 2uuyA1 ILE 123 HD13 -0.41 -0.03 -0.15 -0.04 0.88 0.25 2uuyA1 SER 124 H -0.07 0.21 0.15 -0.55 8.46 8.20 2uuyA1 SER 124 HA -0.02 0.00 0.48 -0.75 4.49 4.20 2uuyA1 SER 124 HB2 -0.04 0.00 0.20 -0.04 3.95 4.07 2uuyA1 SER 124 HB3 -0.02 0.00 0.06 -0.04 3.93 3.93 2uuyA1 LEU 125 H -0.01 0.15 0.22 -0.55 8.37 8.19 2uuyA1 LEU 125 HA -0.00 0.13 0.74 -0.75 4.35 4.47 2uuyA1 LEU 125 HB2 -0.00 -0.02 0.10 -0.04 1.64 1.68 2uuyA1 LEU 125 HB3 0.02 0.08 0.05 -0.04 1.64 1.76 2uuyA1 LEU 125 HG 0.00 0.04 0.09 -0.04 1.64 1.73 2uuyA1 LEU 125 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.88 2uuyA1 LEU 125 HD23 0.04 0.00 0.01 -0.04 0.89 0.90 2uuyA1 PRO 126 HA -0.01 0.08 0.52 -0.51 4.44 4.51 2uuyA1 PRO 126 HB2 -0.01 0.04 -0.07 -0.04 2.28 2.20 2uuyA1 PRO 126 HB3 -0.01 0.04 0.00 -0.04 2.02 2.00 2uuyA1 PRO 126 HG2 0.03 -0.05 -0.10 -0.04 2.03 1.88 2uuyA1 PRO 126 HG3 0.03 0.06 -0.02 -0.04 2.03 2.06 2uuyA1 PRO 126 HD2 0.04 0.04 0.16 -0.04 3.68 3.87 2uuyA1 PRO 126 HD3 0.02 0.40 0.22 -0.04 3.65 4.25 2uuyA1 THR 127 H -0.01 0.11 0.20 -0.55 8.28 8.03 2uuyA1 THR 127 HA -0.00 0.00 0.77 -0.75 4.39 4.41 2uuyA1 THR 127 HB -0.01 0.00 -0.06 -0.04 4.32 4.21 2uuyA1 THR 127 HG23 -0.01 0.01 0.04 -0.04 1.22 1.22 2uuyA1 SER 128 H -0.02 0.15 0.17 -0.55 8.46 8.22 2uuyA1 SER 128 HA -0.02 0.00 0.43 -0.75 4.49 4.15 2uuyA1 SER 128 HB2 -0.02 0.00 0.14 -0.04 3.95 4.03 2uuyA1 SER 128 HB3 -0.02 0.00 -0.06 -0.04 3.93 3.81 2uuyA1 CYS 129 H -0.03 0.18 0.10 -0.55 8.50 8.20 2uuyA1 CYS 129 HA -0.06 0.01 0.50 -0.75 4.58 4.28 2uuyA1 CYS 129 HB2 -0.05 0.04 0.04 -0.04 2.97 2.97 2uuyA1 CYS 129 HB3 -0.08 0.09 0.08 -0.04 2.97 3.02 2uuyA1 ALA 130 H -0.15 0.07 0.16 -0.55 8.40 7.93 2uuyA1 ALA 130 HA -0.09 0.15 0.65 -0.75 4.34 4.31 2uuyA1 ALA 130 HB3 -0.17 0.01 0.04 -0.04 1.41 1.25 2uuyA1 SER 131 H -0.08 0.14 0.13 -0.55 8.46 8.11 2uuyA1 SER 131 HA -0.07 0.15 0.73 -0.75 4.49 4.55 2uuyA1 SER 131 HB2 -0.04 0.01 0.07 -0.04 3.95 3.95 2uuyA1 SER 131 HB3 -0.04 0.02 0.00 -0.04 3.93 3.87 2uuyA1 ALA 132 H -0.05 0.09 0.12 -0.55 8.40 8.01 2uuyA1 ALA 132 HA -0.05 0.08 0.21 -0.75 4.34 3.84 2uuyA1 ALA 132 HB3 -0.02 -0.01 -0.00 -0.04 1.41 1.33 2uuyA1 GLY 133 H -0.04 0.70 0.27 -0.55 8.43 8.82 2uuyA1 GLY 133 HA2 -0.03 0.02 0.34 -0.51 4.01 3.83 2uuyA1 GLY 133 HA3 -0.03 0.12 0.57 -0.51 4.01 4.16 2uuyA1 THR 134 H -0.05 0.37 -0.20 -0.55 8.28 7.84 2uuyA1 THR 134 HA -0.03 0.06 0.46 -0.75 4.39 4.13 2uuyA1 THR 134 HB -0.08 -0.05 0.10 -0.04 4.32 4.25 2uuyA1 THR 134 HG23 -0.05 0.00 -0.09 -0.04 1.22 1.04 2uuyA1 GLN 135 H -0.02 0.15 0.22 -0.55 8.47 8.27 2uuyA1 GLN 135 HA -0.02 0.11 0.58 -0.75 4.36 4.27 2uuyA1 GLN 135 HB2 0.00 0.05 0.05 -0.04 2.15 2.21 2uuyA1 GLN 135 HB3 0.00 -0.04 0.12 -0.04 2.02 2.07 2uuyA1 GLN 135 HG2 0.03 0.04 -0.20 -0.04 2.40 2.23 2uuyA1 GLN 135 HG3 0.03 -0.05 -0.22 -0.04 2.39 2.11 2uuyA1 GLN 135 HE21 0.02 0.02 -0.03 -0.04 6.97 6.94 2uuyA1 GLN 135 HE22 0.02 -0.03 -0.05 -0.04 7.69 7.59 2uuyA1 CYS 136 H -0.02 0.76 0.33 -0.55 8.50 9.03 2uuyA1 CYS 136 HA -0.01 0.11 0.84 -0.75 4.58 4.77 2uuyA1 CYS 136 HB2 -0.04 0.05 -0.09 -0.04 2.97 2.84 2uuyA1 CYS 136 HB3 -0.03 -0.05 -0.20 -0.04 2.97 2.65 2uuyA1 LEU 137 H 0.01 0.57 0.36 -0.55 8.37 8.76 2uuyA1 LEU 137 HA 0.03 0.28 0.97 -0.75 4.35 4.88 2uuyA1 LEU 137 HB2 0.05 -0.01 0.01 -0.04 1.64 1.65 2uuyA1 LEU 137 HB3 0.06 -0.08 0.17 -0.04 1.64 1.75 2uuyA1 LEU 137 HG 0.00 0.04 -0.29 -0.04 1.64 1.35 2uuyA1 LEU 137 HD13 0.07 0.03 -0.13 -0.04 0.93 0.86 2uuyA1 LEU 137 HD23 0.05 -0.01 -0.08 -0.04 0.89 0.81 2uuyA1 ILE 138 H -0.01 0.71 0.37 -0.55 8.25 8.78 2uuyA1 ILE 138 HA -0.01 0.38 0.97 -0.75 4.18 4.77 2uuyA1 ILE 138 HB -0.00 -0.01 0.01 -0.04 1.89 1.85 2uuyA1 ILE 138 HG12 -0.15 -0.03 -0.20 -0.04 1.49 1.06 2uuyA1 ILE 138 HG13 -0.06 0.02 -0.28 -0.04 1.21 0.85 2uuyA1 ILE 138 HG23 0.06 0.02 -0.13 -0.04 0.93 0.83 2uuyA1 ILE 138 HD13 -0.19 -0.02 -0.23 -0.04 0.88 0.41 2uuyA1 SER 139 H -0.02 0.39 0.29 -0.55 8.46 8.57 2uuyA1 SER 139 HA -0.18 0.32 1.09 -0.75 4.49 4.97 2uuyA1 SER 139 HB2 -0.30 0.03 0.09 -0.04 3.95 3.72 2uuyA1 SER 139 HB3 -0.17 -0.04 -0.17 -0.04 3.93 3.52 2uuyA1 GLY 140 H -0.33 0.65 0.40 -0.55 8.43 8.60 2uuyA1 GLY 140 HA2 -0.31 0.03 0.36 -0.51 4.01 3.58 2uuyA1 GLY 140 HA3 -0.05 0.05 0.63 -0.51 4.01 4.14 2uuyA1 TRP 141 H 0.25 0.20 0.09 -0.55 7.97 7.96 2uuyA1 TRP 141 HA -0.07 0.21 0.71 -0.75 4.62 4.72 2uuyA1 TRP 141 HB2 -0.72 -0.02 0.05 -0.04 3.23 2.50 2uuyA1 TRP 141 HB3 -0.29 0.09 0.13 -0.04 3.23 3.13 2uuyA1 TRP 141 HD1 -0.09 0.15 -0.47 -0.04 7.22 6.77 2uuyA1 TRP 141 HE1 -0.07 0.30 -0.05 -0.04 10.20 10.34 2uuyA1 TRP 141 HE3 -0.09 0.04 0.01 -0.04 7.59 7.51 2uuyA1 TRP 141 HZ2 -0.07 0.05 -0.31 -0.04 7.44 7.06 2uuyA1 TRP 141 HZ3 -0.01 0.11 -0.44 -0.04 7.13 6.75 2uuyA1 TRP 141 HH2 -0.07 0.04 -0.20 -0.04 7.19 6.92 2uuyA1 GLY 142 H 0.13 -0.04 -0.46 -0.55 8.43 7.52 2uuyA1 GLY 142 HA2 0.41 0.07 0.43 -0.51 4.01 4.41 2uuyA1 GLY 142 HA3 0.19 -0.11 -0.08 -0.51 4.01 3.51 2uuyA1 ASN 143 H 0.08 0.48 0.11 -0.55 8.53 8.65 2uuyA1 ASN 143 HA -0.67 0.09 0.35 -0.75 4.76 3.78 2uuyA1 ASN 143 HB2 -0.30 0.04 0.14 -0.04 2.88 2.72 2uuyA1 ASN 143 HB3 -0.10 -0.08 0.03 -0.04 2.79 2.60 2uuyA1 ASN 143 HD21 -0.07 0.42 0.20 -0.04 7.03 7.54 2uuyA1 ASN 143 HD22 -0.03 -0.12 0.04 -0.04 7.74 7.59 2uuyA1 THR 144 H -0.21 0.47 0.32 -0.55 8.28 8.31 2uuyA1 THR 144 HA -0.06 0.46 0.64 -0.75 4.39 4.68 2uuyA1 THR 144 HB -0.04 -0.12 0.20 -0.04 4.32 4.31 2uuyA1 THR 144 HG23 -0.04 0.07 0.00 -0.04 1.22 1.21 2uuyA1 LYS 145 H -0.12 0.03 -0.08 -0.55 8.42 7.69 2uuyA1 LYS 145 HA -0.03 0.15 0.86 -0.75 4.32 4.54 2uuyA1 LYS 145 HB2 -0.06 -0.07 -0.32 -0.04 1.87 1.38 2uuyA1 LYS 145 HB3 -0.03 0.15 -0.19 -0.04 1.79 1.68 2uuyA1 LYS 145 HG2 -0.03 0.05 -0.08 -0.04 1.46 1.36 2uuyA1 LYS 145 HG3 -0.05 -0.07 -0.28 -0.04 1.46 1.02 2uuyA1 LYS 145 HD2 -0.02 -0.06 -0.34 -0.04 1.69 1.22 2uuyA1 LYS 145 HD3 -0.01 0.10 -0.07 -0.04 1.68 1.66 2uuyA1 LYS 145 HE2 -0.01 0.01 -0.05 -0.04 2.99 2.89 2uuyA1 LYS 145 HE3 -0.01 -0.02 -0.10 -0.04 2.99 2.81 2uuyA1 SER 146 H -0.01 0.15 0.04 -0.55 8.46 8.09 2uuyA1 SER 146 HA 0.00 0.10 0.57 -0.75 4.49 4.40 2uuyA1 SER 146 HB2 0.01 0.11 0.08 -0.04 3.95 4.12 2uuyA1 SER 146 HB3 0.00 -0.05 -0.09 -0.04 3.93 3.76 2uuyA1 SER 147 H -0.01 0.15 -0.14 -0.55 8.46 7.92 2uuyA1 SER 147 HA 0.01 0.10 0.59 -0.75 4.49 4.44 2uuyA1 SER 147 HB2 0.00 -0.02 0.06 -0.04 3.95 3.95 2uuyA1 SER 147 HB3 0.01 0.01 0.05 -0.04 3.93 3.95 2uuyA1 GLY 148 H 0.02 0.11 0.04 -0.55 8.43 8.05 2uuyA1 GLY 148 HA2 0.02 0.03 0.30 -0.51 4.01 3.84 2uuyA1 GLY 148 HA3 0.01 0.13 0.60 -0.51 4.01 4.23 2uuyA1 THR 149 H 0.01 0.24 0.14 -0.55 8.28 8.12 2uuyA1 THR 149 HA -0.10 0.16 0.91 -0.75 4.39 4.61 2uuyA1 THR 149 HB 0.17 0.01 -0.04 -0.04 4.32 4.42 2uuyA1 THR 149 HG23 0.11 -0.00 -0.25 -0.04 1.22 1.04 2uuyA1 SER 150 H -0.29 0.16 0.06 -0.55 8.46 7.84 2uuyA1 SER 150 HA 0.01 0.12 0.48 -0.75 4.49 4.34 2uuyA1 SER 150 HB2 -0.03 0.09 -0.07 -0.04 3.95 3.91 2uuyA1 SER 150 HB3 -0.07 -0.10 0.04 -0.04 3.93 3.75 2uuyA1 TYR 151 H 0.17 0.18 0.05 -0.55 8.29 8.14 2uuyA1 TYR 151 HA 0.07 0.29 0.72 -0.75 4.56 4.88 2uuyA1 TYR 151 HB2 0.06 -0.08 0.09 -0.04 3.06 3.09 2uuyA1 TYR 151 HB3 0.08 0.16 -0.01 -0.04 2.98 3.17 2uuyA1 TYR 151 HD2 0.09 0.15 -0.07 -0.04 7.15 7.28 2uuyA1 TYR 151 HE2 0.10 0.06 -0.02 -0.04 6.85 6.95 2uuyA1 PRO 152 HA 0.09 -0.01 0.44 -0.51 4.44 4.44 2uuyA1 PRO 152 HB2 0.09 0.05 -0.02 -0.04 2.28 2.36 2uuyA1 PRO 152 HB3 0.04 -0.00 0.02 -0.04 2.02 2.04 2uuyA1 PRO 152 HG2 0.22 -0.04 -0.01 -0.04 2.03 2.16 2uuyA1 PRO 152 HG3 0.04 0.12 0.00 -0.04 2.03 2.16 2uuyA1 PRO 152 HD2 0.23 0.29 0.02 -0.04 3.68 4.18 2uuyA1 PRO 152 HD3 0.03 0.24 0.12 -0.04 3.65 4.00 2uuyA1 ASP 153 H 0.09 0.08 0.17 -0.55 8.40 8.19 2uuyA1 ASP 153 HA 0.08 0.14 0.76 -0.75 4.63 4.85 2uuyA1 ASP 153 HB2 0.07 -0.02 0.14 -0.04 2.71 2.86 2uuyA1 ASP 153 HB3 0.06 -0.13 0.04 -0.04 2.70 2.63 2uuyA1 VAL 154 H 0.12 0.06 0.03 -0.55 8.24 7.90 2uuyA1 VAL 154 HA 0.29 0.30 0.60 -0.75 4.13 4.57 2uuyA1 VAL 154 HB 0.06 -0.08 -0.01 -0.04 2.12 2.05 2uuyA1 VAL 154 HG13 0.07 -0.02 -0.11 -0.04 0.97 0.87 2uuyA1 VAL 154 HG23 0.02 0.03 -0.13 -0.04 0.95 0.83 2uuyA1 LEU 155 H 0.04 0.01 0.07 -0.55 8.37 7.95 2uuyA1 LEU 155 HA -1.04 0.16 0.30 -0.75 4.35 3.01 2uuyA1 LEU 155 HB2 -0.56 0.09 0.08 -0.04 1.64 1.20 2uuyA1 LEU 155 HB3 -0.30 -0.14 0.10 -0.04 1.64 1.27 2uuyA1 LEU 155 HG -0.55 0.10 -0.15 -0.04 1.64 0.99 2uuyA1 LEU 155 HD13 -1.78 0.02 -0.10 -0.04 0.93 -0.97 2uuyA1 LEU 155 HD23 -0.40 -0.00 -0.02 -0.04 0.89 0.43 2uuyA1 LYS 156 H -0.46 0.53 0.35 -0.55 8.42 8.28 2uuyA1 LYS 156 HA -0.26 0.16 1.07 -0.75 4.32 4.53 2uuyA1 LYS 156 HB2 -0.18 0.17 0.13 -0.04 1.87 1.95 2uuyA1 LYS 156 HB3 -0.18 -0.04 0.04 -0.04 1.79 1.57 2uuyA1 LYS 156 HG2 -0.10 0.10 -0.10 -0.04 1.46 1.32 2uuyA1 LYS 156 HG3 -0.07 0.10 -0.05 -0.04 1.46 1.39 2uuyA1 LYS 156 HD2 -0.10 -0.01 -0.29 -0.04 1.69 1.25 2uuyA1 LYS 156 HD3 -0.11 -0.04 -0.29 -0.04 1.68 1.20 2uuyA1 LYS 156 HE2 -0.01 -0.09 -0.14 -0.04 2.99 2.71 2uuyA1 LYS 156 HE3 -0.02 0.05 -0.10 -0.04 2.99 2.88 2uuyA1 CYS 157 H -0.49 0.59 0.40 -0.55 8.50 8.44 2uuyA1 CYS 157 HA -0.27 0.30 1.09 -0.75 4.58 4.95 2uuyA1 CYS 157 HB2 -0.95 0.03 -0.11 -0.04 2.97 1.89 2uuyA1 CYS 157 HB3 -0.49 -0.02 -0.16 -0.04 2.97 2.26 2uuyA1 LEU 158 H -0.12 0.56 0.33 -0.55 8.37 8.60 2uuyA1 LEU 158 HA 0.05 0.11 0.75 -0.75 4.35 4.50 2uuyA1 LEU 158 HB2 -0.02 0.05 -0.29 -0.04 1.64 1.34 2uuyA1 LEU 158 HB3 0.02 -0.08 -0.07 -0.04 1.64 1.47 2uuyA1 LEU 158 HG 0.16 0.11 -0.49 -0.04 1.64 1.38 2uuyA1 LEU 158 HD13 0.07 -0.00 -0.11 -0.04 0.93 0.84 2uuyA1 LEU 158 HD23 0.14 -0.02 -0.34 -0.04 0.89 0.63 2uuyA1 LYS 159 H 0.22 0.19 0.12 -0.55 8.42 8.40 2uuyA1 LYS 159 HA 0.09 0.32 1.00 -0.75 4.32 4.98 2uuyA1 LYS 159 HB2 0.13 0.00 0.13 -0.04 1.87 2.10 2uuyA1 LYS 159 HB3 0.09 -0.00 0.00 -0.04 1.79 1.84 2uuyA1 LYS 159 HG2 0.11 0.03 -0.07 -0.04 1.46 1.49 2uuyA1 LYS 159 HG3 0.25 -0.05 -0.07 -0.04 1.46 1.54 2uuyA1 LYS 159 HD2 0.02 0.01 -0.02 -0.04 1.69 1.67 2uuyA1 LYS 159 HD3 0.04 -0.01 -0.04 -0.04 1.68 1.63 2uuyA1 LYS 159 HE2 0.08 -0.01 -0.07 -0.04 2.99 2.95 2uuyA1 LYS 159 HE3 -0.03 0.02 -0.06 -0.04 2.99 2.88 2uuyA1 ALA 160 H 0.04 0.60 0.30 -0.55 8.40 8.79 2uuyA1 ALA 160 HA 0.01 0.20 0.79 -0.75 4.34 4.58 2uuyA1 ALA 160 HB3 0.00 -0.01 -0.23 -0.04 1.41 1.13 2uuyA1 PRO 161 HA -0.06 0.32 0.81 -0.51 4.44 5.00 2uuyA1 PRO 161 HB2 -0.08 0.04 -0.13 -0.04 2.28 2.07 2uuyA1 PRO 161 HB3 -0.07 0.06 -0.05 -0.04 2.02 1.92 2uuyA1 PRO 161 HG2 -0.26 0.06 0.09 -0.04 2.03 1.88 2uuyA1 PRO 161 HG3 -0.21 0.03 0.06 -0.04 2.03 1.88 2uuyA1 PRO 161 HD2 -0.75 0.10 0.28 -0.04 3.68 3.27 2uuyA1 PRO 161 HD3 -0.25 0.16 0.14 -0.04 3.65 3.66 2uuyA1 ILE 162 H -0.05 0.59 0.22 -0.55 8.25 8.45 2uuyA1 ILE 162 HA 0.07 0.15 0.73 -0.75 4.18 4.37 2uuyA1 ILE 162 HB -0.08 -0.09 0.13 -0.04 1.89 1.81 2uuyA1 ILE 162 HG12 -0.06 0.01 -0.08 -0.04 1.49 1.31 2uuyA1 ILE 162 HG13 -0.09 0.15 0.04 -0.04 1.21 1.27 2uuyA1 ILE 162 HG23 -0.09 0.02 -0.22 -0.04 0.93 0.60 2uuyA1 ILE 162 HD13 -0.33 -0.01 -0.15 -0.04 0.88 0.35 2uuyA1 LEU 163 H 0.08 0.70 0.27 -0.55 8.37 8.87 2uuyA1 LEU 163 HA -0.01 0.11 0.79 -0.75 4.35 4.49 2uuyA1 LEU 163 HB2 0.05 0.00 -0.09 -0.04 1.64 1.56 2uuyA1 LEU 163 HB3 0.01 -0.10 0.00 -0.04 1.64 1.51 2uuyA1 LEU 163 HG -0.01 0.04 -0.28 -0.04 1.64 1.36 2uuyA1 LEU 163 HD13 -0.00 -0.01 -0.34 -0.04 0.93 0.53 2uuyA1 LEU 163 HD23 -0.07 0.05 -0.21 -0.04 0.89 0.62 2uuyA1 SER 164 H 0.01 0.13 0.15 -0.55 8.46 8.20 2uuyA1 SER 164 HA 0.01 0.13 0.53 -0.75 4.49 4.40 2uuyA1 SER 164 HB2 0.01 0.01 0.16 -0.04 3.95 4.09 2uuyA1 SER 164 HB3 0.00 0.15 0.16 -0.04 3.93 4.20 2uuyA1 ASP 165 H 0.02 0.21 0.22 -0.55 8.40 8.30 2uuyA1 ASP 165 HA 0.06 0.13 0.48 -0.75 4.63 4.54 2uuyA1 ASP 165 HB2 0.04 0.07 0.18 -0.04 2.71 2.95 2uuyA1 ASP 165 HB3 0.03 -0.01 0.13 -0.04 2.70 2.81 2uuyA1 SER 166 H 0.02 0.09 -0.14 -0.55 8.46 7.88 2uuyA1 SER 166 HA 0.03 0.16 0.35 -0.75 4.49 4.27 2uuyA1 SER 166 HB2 0.02 0.10 0.03 -0.04 3.95 4.06 2uuyA1 SER 166 HB3 0.02 0.05 0.07 -0.04 3.93 4.02 2uuyA1 SER 167 H 0.02 0.01 -0.27 -0.55 8.46 7.68 2uuyA1 SER 167 HA 0.01 0.00 0.43 -0.75 4.49 4.18 2uuyA1 SER 167 HB2 0.01 0.00 0.08 -0.04 3.95 4.00 2uuyA1 SER 167 HB3 0.02 0.00 0.07 -0.04 3.93 3.97 2uuyA1 CYS 168 H 0.05 0.51 -0.28 -0.55 8.50 8.23 2uuyA1 CYS 168 HA 0.08 0.07 0.36 -0.75 4.58 4.34 2uuyA1 CYS 168 HB2 0.08 0.03 0.05 -0.04 2.97 3.08 2uuyA1 CYS 168 HB3 0.08 0.13 0.13 -0.04 2.97 3.27 2uuyA1 LYS 169 H 0.06 0.54 -0.13 -0.55 8.42 8.34 2uuyA1 LYS 169 HA 0.12 0.11 0.31 -0.75 4.32 4.10 2uuyA1 LYS 169 HB2 0.05 0.04 0.09 -0.04 1.87 2.01 2uuyA1 LYS 169 HB3 0.06 -0.03 0.03 -0.04 1.79 1.80 2uuyA1 LYS 169 HG2 0.08 -0.03 0.03 -0.04 1.46 1.51 2uuyA1 LYS 169 HG3 0.07 0.02 0.01 -0.04 1.46 1.52 2uuyA1 LYS 169 HD2 0.04 -0.05 -0.09 -0.04 1.69 1.55 2uuyA1 LYS 169 HD3 0.04 -0.01 -0.01 -0.04 1.68 1.67 2uuyA1 LYS 169 HE2 0.05 0.10 0.01 -0.04 2.99 3.11 2uuyA1 LYS 169 HE3 0.06 -0.01 -0.07 -0.04 2.99 2.93 2uuyA1 SER 170 H 0.03 0.31 -0.33 -0.55 8.46 7.92 2uuyA1 SER 170 HA 0.01 0.00 0.55 -0.75 4.49 4.30 2uuyA1 SER 170 HB2 0.01 0.00 0.11 -0.04 3.95 4.03 2uuyA1 SER 170 HB3 -0.00 0.00 0.16 -0.04 3.93 4.04 2uuyA1 ALA 171 H -0.02 0.37 -0.19 -0.55 8.40 8.01 2uuyA1 ALA 171 HA -0.17 0.10 0.54 -0.75 4.34 4.04 2uuyA1 ALA 171 HB3 -0.28 -0.00 0.14 -0.04 1.41 1.23 2uuyA1 TYR 172 H 0.10 0.25 -0.29 -0.55 8.29 7.80 2uuyA1 TYR 172 HA 0.09 0.22 0.81 -0.75 4.56 4.93 2uuyA1 TYR 172 HB2 0.08 -0.01 0.03 -0.04 3.06 3.13 2uuyA1 TYR 172 HB3 0.28 -0.06 0.02 -0.04 2.98 3.18 2uuyA1 TYR 172 HD2 0.08 0.04 -0.06 -0.04 7.15 7.17 2uuyA1 TYR 172 HE2 -0.04 0.01 -0.06 -0.04 6.85 6.71 2uuyA1 PRO 173 HA 0.08 -0.07 0.57 -0.51 4.44 4.52 2uuyA1 PRO 173 HB2 0.04 -0.03 0.03 -0.04 2.28 2.28 2uuyA1 PRO 173 HB3 0.04 0.05 0.15 -0.04 2.02 2.21 2uuyA1 PRO 173 HG2 0.05 -0.02 0.07 -0.04 2.03 2.09 2uuyA1 PRO 173 HG3 0.03 0.04 0.06 -0.04 2.03 2.12 2uuyA1 PRO 173 HD2 0.05 0.16 -0.05 -0.04 3.68 3.80 2uuyA1 PRO 173 HD3 0.02 0.30 -0.43 -0.04 3.65 3.51 2uuyA1 GLY 174 H 0.07 0.08 0.23 -0.55 8.43 8.27 2uuyA1 GLY 174 HA2 0.04 -0.02 0.35 -0.51 4.01 3.86 2uuyA1 GLY 174 HA3 0.04 0.13 0.43 -0.51 4.01 4.10 2uuyA1 GLN 175 H 0.14 0.33 -0.17 -0.55 8.47 8.22 2uuyA1 GLN 175 HA 0.03 0.18 0.80 -0.75 4.36 4.62 2uuyA1 GLN 175 HB2 0.36 0.08 -0.10 -0.04 2.15 2.45 2uuyA1 GLN 175 HB3 0.12 -0.05 0.02 -0.04 2.02 2.07 2uuyA1 GLN 175 HG2 0.00 -0.02 -0.15 -0.04 2.40 2.19 2uuyA1 GLN 175 HG3 0.10 0.06 -0.51 -0.04 2.39 2.00 2uuyA1 GLN 175 HE21 0.23 -0.02 -0.04 -0.04 6.97 7.11 2uuyA1 GLN 175 HE22 0.16 0.50 -0.21 -0.04 7.69 8.09 2uuyA1 ILE 176 H 0.13 0.07 0.03 -0.55 8.25 7.93 2uuyA1 ILE 176 HA 0.20 0.13 0.72 -0.75 4.18 4.47 2uuyA1 ILE 176 HB 0.11 -0.05 0.08 -0.04 1.89 1.98 2uuyA1 ILE 176 HG12 0.22 0.17 -0.11 -0.04 1.49 1.73 2uuyA1 ILE 176 HG13 0.14 -0.07 -0.36 -0.04 1.21 0.88 2uuyA1 ILE 176 HG23 0.09 -0.02 -0.17 -0.04 0.93 0.80 2uuyA1 ILE 176 HD13 0.05 0.03 -0.24 -0.04 0.88 0.68 2uuyA1 THR 177 H 0.12 0.17 0.10 -0.55 8.28 8.11 2uuyA1 THR 177 HA 0.05 0.26 0.82 -0.75 4.39 4.76 2uuyA1 THR 177 HB 0.03 -0.04 0.14 -0.04 4.32 4.41 2uuyA1 THR 177 HG23 0.03 0.07 -0.09 -0.04 1.22 1.18 2uuyA1 SER 178 H 0.03 0.19 0.15 -0.55 8.46 8.29 2uuyA1 SER 178 HA 0.04 0.00 0.39 -0.75 4.49 4.17 2uuyA1 SER 178 HB2 0.01 0.02 0.15 -0.04 3.95 4.09 2uuyA1 SER 178 HB3 0.01 0.00 0.14 -0.04 3.93 4.05 2uuyA1 ASN 179 H 0.06 0.02 -0.45 -0.55 8.53 7.62 2uuyA1 ASN 179 HA 0.10 0.21 0.79 -0.75 4.76 5.10 2uuyA1 ASN 179 HB2 0.11 -0.05 0.10 -0.04 2.88 3.00 2uuyA1 ASN 179 HB3 0.28 -0.02 0.22 -0.04 2.79 3.23 2uuyA1 ASN 179 HD21 -0.03 0.10 -0.02 -0.04 7.03 7.03 2uuyA1 ASN 179 HD22 0.03 -0.04 0.02 -0.04 7.74 7.70 2uuyA1 MET 180 H 0.12 0.46 -0.29 -0.55 8.47 8.22 2uuyA1 MET 180 HA 0.10 0.32 1.02 -0.75 4.52 5.20 2uuyA1 MET 180 HB2 0.11 0.02 0.06 -0.04 2.15 2.29 2uuyA1 MET 180 HB3 0.02 0.04 -0.00 -0.04 2.03 2.05 2uuyA1 MET 180 HG2 0.19 0.09 -0.13 -0.04 2.63 2.73 2uuyA1 MET 180 HG3 0.15 -0.27 -0.42 -0.04 2.56 1.98 2uuyA1 MET 180 HE3 0.12 0.04 -0.19 -0.04 2.10 2.02 2uuyA1 PHE 181 H -0.14 0.60 0.33 -0.55 8.34 8.57 2uuyA1 PHE 181 HA 0.03 0.10 0.48 -0.75 4.62 4.47 2uuyA1 PHE 181 HB2 0.02 0.05 0.10 -0.04 3.15 3.28 2uuyA1 PHE 181 HB3 0.03 0.02 -0.03 -0.04 3.06 3.04 2uuyA1 PHE 181 HD2 0.04 0.08 -0.34 -0.04 7.28 7.02 2uuyA1 PHE 181 HE2 -0.06 0.11 -0.20 -0.04 7.38 7.19 2uuyA1 PHE 181 HZ -0.08 -0.08 -0.33 -0.04 7.32 6.79 2uuyA1 CYS 182 H 0.18 0.14 0.11 -0.55 8.50 8.38 2uuyA1 CYS 182 HA -0.03 0.41 1.05 -0.75 4.58 5.26 2uuyA1 CYS 182 HB2 0.08 -0.12 0.02 -0.04 2.97 2.90 2uuyA1 CYS 182 HB3 0.05 0.05 -0.10 -0.04 2.97 2.93 2uuyA1 ALA 183 H 0.21 0.67 0.22 -0.55 8.40 8.96 2uuyA1 ALA 183 HA 0.05 0.18 0.66 -0.75 4.34 4.48 2uuyA1 ALA 183 HB3 -0.04 -0.01 -0.24 -0.04 1.41 1.07 2uuyA1 GLY 184 H -0.17 0.65 0.17 -0.55 8.43 8.54 2uuyA1 GLY 184 HA2 -0.25 0.03 0.29 -0.51 4.01 3.57 2uuyA1 GLY 184 HA3 0.02 0.10 1.06 -0.51 4.01 4.68 2uuyA1 TYR 185 H 0.11 0.30 0.21 -0.55 8.29 8.36 2uuyA1 TYR 185 HA 0.02 0.13 0.78 -0.75 4.56 4.73 2uuyA1 TYR 185 HB2 0.02 0.04 0.02 -0.04 3.06 3.09 2uuyA1 TYR 185 HB3 0.01 -0.06 0.03 -0.04 2.98 2.92 2uuyA1 TYR 185 HD2 0.02 0.03 -0.02 -0.04 7.15 7.13 2uuyA1 TYR 185 HE2 0.02 0.03 -0.02 -0.04 6.85 6.84 2uuyA1 LEU 186 H 0.09 0.21 0.16 -0.55 8.37 8.29 2uuyA1 LEU 186 HA 0.03 0.17 0.86 -0.75 4.35 4.65 2uuyA1 LEU 186 HB2 0.03 0.05 0.07 -0.04 1.64 1.75 2uuyA1 LEU 186 HB3 0.01 0.03 0.11 -0.04 1.64 1.75 2uuyA1 LEU 186 HG 0.00 -0.03 -0.12 -0.04 1.64 1.46 2uuyA1 LEU 186 HD13 -0.00 0.01 -0.02 -0.04 0.93 0.88 2uuyA1 LEU 186 HD23 -0.01 0.03 -0.14 -0.04 0.89 0.73 2uuyA1 GLU 187 H 0.10 0.09 0.01 -0.55 8.60 8.25 2uuyA1 GLU 187 HA 0.02 0.17 0.73 -0.75 4.29 4.46 2uuyA1 GLU 187 HB2 0.02 0.07 0.16 -0.04 2.09 2.30 2uuyA1 GLU 187 HB3 0.04 -0.05 0.07 -0.04 1.99 2.01 2uuyA1 GLU 187 HG2 0.02 0.23 -0.28 -0.04 2.34 2.27 2uuyA1 GLU 187 HG3 0.02 0.05 -0.00 -0.04 2.34 2.36 2uuyA1 GLY 188 H 0.07 -0.03 -0.58 -0.55 8.43 7.34 2uuyA1 GLY 188 HA2 0.03 0.06 -0.15 -0.51 4.01 3.45 2uuyA1 GLY 188 HA3 0.01 0.16 0.31 -0.51 4.01 3.98 2uuyA1 GLY 189 H 0.01 0.56 0.16 -0.55 8.43 8.61 2uuyA1 GLY 189 HA2 -0.01 0.04 0.30 -0.51 4.01 3.83 2uuyA1 GLY 189 HA3 -0.04 0.20 0.43 -0.51 4.01 4.09 2uuyA1 LYS 190 H 0.02 0.05 -0.28 -0.55 8.42 7.65 2uuyA1 LYS 190 HA -0.02 0.00 0.89 -0.75 4.32 4.43 2uuyA1 LYS 190 HB2 -0.30 0.00 0.01 -0.04 1.87 1.55 2uuyA1 LYS 190 HB3 -0.07 0.00 -0.06 -0.04 1.79 1.62 2uuyA1 LYS 190 HG2 -0.15 0.00 0.01 -0.04 1.46 1.28 2uuyA1 LYS 190 HG3 -0.23 0.00 -0.38 -0.04 1.46 0.81 2uuyA1 LYS 190 HD2 -1.32 0.00 -0.04 -0.04 1.69 0.29 2uuyA1 LYS 190 HD3 -0.45 0.04 0.00 -0.04 1.68 1.22 2uuyA1 LYS 190 HE2 -0.28 0.00 0.01 -0.04 2.99 2.68 2uuyA1 LYS 190 HE3 -0.17 0.12 0.03 -0.04 2.99 2.93 2uuyA1 ASP 191 H 0.04 0.74 0.25 -0.55 8.40 8.89 2uuyA1 ASP 191 HA 0.13 0.03 0.55 -0.75 4.63 4.59 2uuyA1 ASP 191 HB2 0.07 -0.08 -0.45 -0.04 2.71 2.21 2uuyA1 ASP 191 HB3 0.05 0.10 -0.18 -0.04 2.70 2.63 2uuyA1 SER 192 H 0.13 0.07 0.10 -0.55 8.46 8.21 2uuyA1 SER 192 HA 0.06 0.21 0.66 -0.75 4.49 4.66 2uuyA1 SER 192 HB2 0.10 0.01 -0.05 -0.04 3.95 3.97 2uuyA1 SER 192 HB3 0.16 0.02 -0.03 -0.04 3.93 4.04 2uuyA1 CYS 193 H 0.07 0.23 0.05 -0.55 8.50 8.30 2uuyA1 CYS 193 HA 0.05 0.13 0.56 -0.75 4.58 4.56 2uuyA1 CYS 193 HB2 0.02 -0.02 -0.67 -0.04 2.97 2.27 2uuyA1 CYS 193 HB3 0.02 0.30 -0.17 -0.04 2.97 3.07 2uuyA1 GLN 194 H 0.10 0.20 0.08 -0.55 8.47 8.30 2uuyA1 GLN 194 HA 0.16 -0.00 0.46 -0.75 4.36 4.22 2uuyA1 GLN 194 HB2 0.19 0.01 0.15 -0.04 2.15 2.46 2uuyA1 GLN 194 HB3 0.24 0.09 -0.01 -0.04 2.02 2.29 2uuyA1 GLN 194 HG2 0.12 0.06 0.04 -0.04 2.40 2.58 2uuyA1 GLN 194 HG3 0.12 0.03 0.06 -0.04 2.39 2.56 2uuyA1 GLN 194 HE21 0.07 0.04 -0.04 -0.04 6.97 6.99 2uuyA1 GLN 194 HE22 0.08 0.04 0.00 -0.04 7.69 7.77 2uuyA1 GLY 195 H 0.21 0.14 0.21 -0.55 8.43 8.45 2uuyA1 GLY 195 HA2 0.25 0.18 0.23 -0.51 4.01 4.17 2uuyA1 GLY 195 HA3 0.41 0.20 0.71 -0.51 4.01 4.82 2uuyA1 ASP 196 H 0.18 0.57 -0.00 -0.55 8.40 8.60 2uuyA1 ASP 196 HA 0.18 0.09 0.78 -0.75 4.63 4.93 2uuyA1 ASP 196 HB2 0.11 0.09 0.07 -0.04 2.71 2.93 2uuyA1 ASP 196 HB3 0.10 -0.01 0.01 -0.04 2.70 2.75 2uuyA1 SER 197 H 0.16 0.02 -0.02 -0.55 8.46 8.08 2uuyA1 SER 197 HA 0.13 0.05 0.26 -0.75 4.49 4.18 2uuyA1 SER 197 HB2 0.20 -0.00 0.11 -0.04 3.95 4.22 2uuyA1 SER 197 HB3 0.06 0.00 -0.08 -0.04 3.93 3.87 2uuyA1 GLY 198 H 0.06 0.67 0.32 -0.55 8.43 8.94 2uuyA1 GLY 198 HA2 -0.00 -0.13 0.41 -0.51 4.01 3.78 2uuyA1 GLY 198 HA3 -0.02 0.27 0.72 -0.51 4.01 4.47 2uuyA1 GLY 199 H 0.09 0.42 -0.27 -0.55 8.43 8.11 2uuyA1 GLY 199 HA2 0.09 0.06 0.45 -0.51 4.01 4.11 2uuyA1 GLY 199 HA3 0.09 0.19 0.43 -0.51 4.01 4.21 2uuyA1 PRO 200 HA 0.10 0.20 0.47 -0.51 4.44 4.70 2uuyA1 PRO 200 HB2 0.21 -0.01 -0.14 -0.04 2.28 2.31 2uuyA1 PRO 200 HB3 0.22 0.01 0.01 -0.04 2.02 2.22 2uuyA1 PRO 200 HG2 0.11 -0.02 0.15 -0.04 2.03 2.24 2uuyA1 PRO 200 HG3 0.24 0.02 0.05 -0.04 2.03 2.30 2uuyA1 PRO 200 HD2 0.05 0.22 0.30 -0.04 3.68 4.21 2uuyA1 PRO 200 HD3 0.12 0.23 0.19 -0.04 3.65 4.14 2uuyA1 VAL 201 H 0.06 0.55 0.23 -0.55 8.24 8.54 2uuyA1 VAL 201 HA -0.02 0.30 0.64 -0.75 4.13 4.29 2uuyA1 VAL 201 HB 0.07 -0.19 0.12 -0.04 2.12 2.08 2uuyA1 VAL 201 HG13 -0.05 0.00 -0.27 -0.04 0.97 0.61 2uuyA1 VAL 201 HG23 -0.35 0.03 -0.34 -0.04 0.95 0.24 2uuyA1 VAL 202 H 0.02 0.67 0.19 -0.55 8.24 8.57 2uuyA1 VAL 202 HA -0.04 0.26 1.01 -0.75 4.13 4.59 2uuyA1 VAL 202 HB 0.06 0.10 0.11 -0.04 2.12 2.35 2uuyA1 VAL 202 HG13 -0.07 -0.02 -0.26 -0.04 0.97 0.58 2uuyA1 VAL 202 HG23 -0.28 -0.01 -0.24 -0.04 0.95 0.38 2uuyA1 CYS 203 H -0.04 0.69 0.29 -0.55 8.50 8.89 2uuyA1 CYS 203 HA -0.03 0.21 0.87 -0.75 4.58 4.88 2uuyA1 CYS 203 HB2 -0.06 -0.01 0.07 -0.04 2.97 2.92 2uuyA1 CYS 203 HB3 -0.06 0.07 -0.05 -0.04 2.97 2.88 2uuyA1 SER 204 H -0.02 0.26 0.15 -0.55 8.46 8.31 2uuyA1 SER 204 HA -0.02 0.00 0.35 -0.75 4.49 4.07 2uuyA1 SER 204 HB2 -0.03 0.10 -0.06 -0.04 3.95 3.91 2uuyA1 SER 204 HB3 -0.02 0.00 0.14 -0.04 3.93 4.01 2uuyA1 GLY 205 H -0.02 0.10 -0.25 -0.55 8.43 7.71 2uuyA1 GLY 205 HA2 -0.04 0.05 0.24 -0.51 4.01 3.75 2uuyA1 GLY 205 HA3 -0.03 0.15 0.46 -0.51 4.01 4.08 2uuyA1 LYS 206 H -0.05 0.28 -0.36 -0.55 8.42 7.73 2uuyA1 LYS 206 HA -0.07 0.00 0.86 -0.75 4.32 4.36 2uuyA1 LYS 206 HB2 -0.04 0.00 -0.05 -0.04 1.87 1.73 2uuyA1 LYS 206 HB3 -0.03 -0.03 -0.25 -0.04 1.79 1.44 2uuyA1 LYS 206 HG2 -0.03 0.00 -0.23 -0.04 1.46 1.16 2uuyA1 LYS 206 HG3 -0.03 -0.14 -0.08 -0.04 1.46 1.18 2uuyA1 LYS 206 HD2 -0.03 0.18 -0.34 -0.04 1.69 1.46 2uuyA1 LYS 206 HD3 -0.04 0.15 -0.29 -0.04 1.68 1.46 2uuyA1 LYS 206 HE2 -0.02 -0.14 -0.02 -0.04 2.99 2.77 2uuyA1 LYS 206 HE3 -0.02 0.00 -0.04 -0.04 2.99 2.89 2uuyA1 LEU 207 H -0.07 0.76 0.17 -0.55 8.37 8.69 2uuyA1 LEU 207 HA -0.06 0.10 0.70 -0.75 4.35 4.33 2uuyA1 LEU 207 HB2 -0.09 0.02 0.01 -0.04 1.64 1.53 2uuyA1 LEU 207 HB3 -0.01 -0.01 0.16 -0.04 1.64 1.74 2uuyA1 LEU 207 HG 0.05 -0.04 -0.22 -0.04 1.64 1.39 2uuyA1 LEU 207 HD13 0.02 0.04 -0.01 -0.04 0.93 0.93 2uuyA1 LEU 207 HD23 0.05 0.00 -0.07 -0.04 0.89 0.83 2uuyA1 GLN 208 H 0.01 0.52 0.45 -0.55 8.47 8.90 2uuyA1 GLN 208 HA 0.03 0.07 0.84 -0.75 4.36 4.55 2uuyA1 GLN 208 HB2 -0.04 0.07 0.04 -0.04 2.15 2.18 2uuyA1 GLN 208 HB3 -0.15 -0.08 0.06 -0.04 2.02 1.81 2uuyA1 GLN 208 HG2 -0.04 0.04 -0.21 -0.04 2.40 2.15 2uuyA1 GLN 208 HG3 -0.09 -0.01 -0.01 -0.04 2.39 2.24 2uuyA1 GLN 208 HE21 -0.05 0.41 0.07 -0.04 6.97 7.36 2uuyA1 GLN 208 HE22 -0.06 0.04 -0.07 -0.04 7.69 7.57 2uuyA1 GLY 209 H 0.12 0.40 0.28 -0.55 8.43 8.68 2uuyA1 GLY 209 HA2 0.33 0.47 1.05 -0.51 4.01 5.34 2uuyA1 GLY 209 HA3 0.30 -0.02 0.20 -0.51 4.01 3.98 2uuyA1 ILE 210 H 0.15 0.32 0.24 -0.55 8.25 8.40 2uuyA1 ILE 210 HA 0.12 0.41 0.78 -0.75 4.18 4.73 2uuyA1 ILE 210 HB 0.07 -0.10 0.11 -0.04 1.89 1.93 2uuyA1 ILE 210 HG12 0.08 0.11 -0.20 -0.04 1.49 1.44 2uuyA1 ILE 210 HG13 0.10 -0.14 -0.39 -0.04 1.21 0.74 2uuyA1 ILE 210 HG23 0.05 0.10 -0.24 -0.04 0.93 0.80 2uuyA1 ILE 210 HD13 0.03 0.03 -0.05 -0.04 0.88 0.85 2uuyA1 VAL 211 H 0.16 0.62 0.04 -0.55 8.24 8.51 2uuyA1 VAL 211 HA 0.13 0.03 0.42 -0.75 4.13 3.96 2uuyA1 VAL 211 HB 0.12 -0.13 0.08 -0.04 2.12 2.15 2uuyA1 VAL 211 HG13 0.06 -0.01 -0.35 -0.04 0.97 0.63 2uuyA1 VAL 211 HG23 0.22 0.07 -0.16 -0.04 0.95 1.03 2uuyA1 SER 212 H -0.30 0.32 0.34 -0.55 8.46 8.27 2uuyA1 SER 212 HA 0.29 0.07 0.99 -0.75 4.49 5.09 2uuyA1 SER 212 HB2 0.08 -0.05 0.02 -0.04 3.95 3.95 2uuyA1 SER 212 HB3 -0.07 0.10 0.11 -0.04 3.93 4.03 2uuyA1 TRP 213 H -0.38 0.53 0.37 -0.55 7.97 7.95 2uuyA1 TRP 213 HA -0.14 0.13 0.76 -0.75 4.62 4.62 2uuyA1 TRP 213 HB2 -0.15 0.02 0.11 -0.04 3.23 3.16 2uuyA1 TRP 213 HB3 -0.17 0.08 -0.30 -0.04 3.23 2.79 2uuyA1 TRP 213 HD1 -0.12 -0.09 -0.14 -0.04 7.22 6.84 2uuyA1 TRP 213 HE1 -0.14 -0.03 -0.08 -0.04 10.20 9.91 2uuyA1 TRP 213 HE3 -0.19 -0.01 -0.17 -0.04 7.59 7.19 2uuyA1 TRP 213 HZ2 -0.21 0.10 -0.10 -0.04 7.44 7.19 2uuyA1 TRP 213 HZ3 -0.29 -0.01 -0.13 -0.04 7.13 6.66 2uuyA1 TRP 213 HH2 -0.40 0.01 -0.12 -0.04 7.19 6.64 2uuyA1 GLY 214 H 0.26 0.38 0.26 -0.55 8.43 8.79 2uuyA1 GLY 214 HA2 -0.45 0.06 0.24 -0.51 4.01 3.36 2uuyA1 GLY 214 HA3 -0.12 0.14 0.48 -0.51 4.01 3.99 2uuyA1 SER 215 H 0.33 0.19 0.02 -0.55 8.46 8.45 2uuyA1 SER 215 HA 0.21 0.00 0.72 -0.75 4.49 4.66 2uuyA1 SER 215 HB2 0.40 0.00 0.09 -0.04 3.95 4.40 2uuyA1 SER 215 HB3 0.16 -0.01 0.17 -0.04 3.93 4.21 2uuyA1 GLY 216 H 0.10 0.19 0.17 -0.55 8.43 8.35 2uuyA1 GLY 216 HA2 0.06 0.03 0.33 -0.51 4.01 3.92 2uuyA1 GLY 216 HA3 0.06 0.08 0.57 -0.51 4.01 4.21 2uuyA1 CYS 217 H 0.04 0.29 0.16 -0.55 8.50 8.45 2uuyA1 CYS 217 HA 0.04 0.18 0.82 -0.75 4.58 4.86 2uuyA1 CYS 217 HB2 0.02 0.02 -0.06 -0.04 2.97 2.91 2uuyA1 CYS 217 HB3 0.03 0.08 -0.21 -0.04 2.97 2.83 2uuyA1 ALA 218 H 0.04 0.21 0.01 -0.55 8.40 8.12 2uuyA1 ALA 218 HA 0.05 0.04 0.09 -0.75 4.34 3.77 2uuyA1 ALA 218 HB3 0.02 -0.00 -0.26 -0.04 1.41 1.12 2uuyA1 GLN 219 H 0.04 0.18 -0.37 -0.55 8.47 7.77 2uuyA1 GLN 219 HA 0.02 0.09 0.59 -0.75 4.36 4.30 2uuyA1 GLN 219 HB2 0.03 0.09 -0.02 -0.04 2.15 2.20 2uuyA1 GLN 219 HB3 0.02 0.04 -0.01 -0.04 2.02 2.02 2uuyA1 GLN 219 HG2 0.03 -0.07 -0.17 -0.04 2.40 2.15 2uuyA1 GLN 219 HG3 0.03 0.03 -0.03 -0.04 2.39 2.38 2uuyA1 GLN 219 HE21 0.01 -0.05 -0.08 -0.04 6.97 6.81 2uuyA1 GLN 219 HE22 0.02 0.35 -0.02 -0.04 7.69 8.00 2uuyA1 LYS 220 H 0.01 0.14 0.09 -0.55 8.42 8.11 2uuyA1 LYS 220 HA 0.01 0.00 0.22 -0.75 4.32 3.80 2uuyA1 LYS 220 HB2 0.01 0.00 0.04 -0.04 1.87 1.87 2uuyA1 LYS 220 HB3 -0.00 0.00 0.07 -0.04 1.79 1.82 2uuyA1 LYS 220 HG2 -0.00 0.02 -0.09 -0.04 1.46 1.34 2uuyA1 LYS 220 HG3 0.01 0.04 0.14 -0.04 1.46 1.60 2uuyA1 LYS 220 HD2 0.00 0.02 0.02 -0.04 1.69 1.69 2uuyA1 LYS 220 HD3 -0.00 -0.01 -0.00 -0.04 1.68 1.62 2uuyA1 LYS 220 HE2 -0.00 0.00 -0.03 -0.04 2.99 2.92 2uuyA1 LYS 220 HE3 0.00 -0.02 0.00 -0.04 2.99 2.93 2uuyA1 ASN 221 H -0.00 0.63 0.32 -0.55 8.53 8.93 2uuyA1 ASN 221 HA -0.04 -0.04 0.40 -0.75 4.76 4.33 2uuyA1 ASN 221 HB2 -0.06 0.21 0.11 -0.04 2.88 3.10 2uuyA1 ASN 221 HB3 -0.07 0.00 0.21 -0.04 2.79 2.89 2uuyA1 ASN 221 HD21 -0.01 -0.02 -0.06 -0.04 7.03 6.89 2uuyA1 ASN 221 HD22 -0.02 0.07 -0.09 -0.04 7.74 7.66 2uuyA1 LYS 222 H -0.03 0.29 -0.46 -0.55 8.42 7.67 2uuyA1 LYS 222 HA -0.32 0.00 0.84 -0.75 4.32 4.08 2uuyA1 LYS 222 HB2 0.00 0.00 -0.04 -0.04 1.87 1.80 2uuyA1 LYS 222 HB3 0.06 0.00 0.09 -0.04 1.79 1.89 2uuyA1 LYS 222 HG2 -0.09 0.00 -0.44 -0.04 1.46 0.89 2uuyA1 LYS 222 HG3 -0.02 0.00 -0.07 -0.04 1.46 1.33 2uuyA1 LYS 222 HD2 -0.19 -0.17 0.02 -0.04 1.69 1.31 2uuyA1 LYS 222 HD3 -0.58 0.00 0.06 -0.04 1.68 1.12 2uuyA1 LYS 222 HE2 -0.12 0.00 0.01 -0.04 2.99 2.83 2uuyA1 LYS 222 HE3 -0.04 0.00 0.01 -0.04 2.99 2.92 2uuyA1 PRO 223 HA 0.06 0.07 0.57 -0.51 4.44 4.63 2uuyA1 PRO 223 HB2 0.04 0.11 -0.15 -0.04 2.28 2.25 2uuyA1 PRO 223 HB3 0.03 -0.00 -0.18 -0.04 2.02 1.82 2uuyA1 PRO 223 HG2 0.11 0.05 -0.12 -0.04 2.03 2.03 2uuyA1 PRO 223 HG3 0.02 -0.04 -0.16 -0.04 2.03 1.81 2uuyA1 PRO 223 HD2 -0.15 0.19 0.08 -0.04 3.68 3.76 2uuyA1 PRO 223 HD3 -0.05 0.07 -0.24 -0.04 3.65 3.38 2uuyA1 GLY 224 H 0.06 0.13 0.31 -0.55 8.43 8.38 2uuyA1 GLY 224 HA2 -0.26 0.13 0.69 -0.51 4.01 4.06 2uuyA1 GLY 224 HA3 -0.16 -0.06 0.42 -0.51 4.01 3.71 2uuyA1 VAL 225 H -0.83 0.74 0.48 -0.55 8.24 8.08 2uuyA1 VAL 225 HA -0.56 0.21 0.92 -0.75 4.13 3.95 2uuyA1 VAL 225 HB -2.26 -0.04 0.04 -0.04 2.12 -0.17 2uuyA1 VAL 225 HG13 -0.52 -0.01 -0.11 -0.04 0.97 0.29 2uuyA1 VAL 225 HG23 -1.57 0.02 -0.15 -0.04 0.95 -0.79 2uuyA1 TYR 226 H -0.47 0.56 0.38 -0.55 8.29 8.20 2uuyA1 TYR 226 HA -0.25 0.21 1.01 -0.75 4.56 4.78 2uuyA1 TYR 226 HB2 -1.70 0.01 -0.05 -0.04 3.06 1.28 2uuyA1 TYR 226 HB3 -0.51 -0.07 -0.10 -0.04 2.98 2.26 2uuyA1 TYR 226 HD2 -0.31 0.07 -0.41 -0.04 7.15 6.46 2uuyA1 TYR 226 HE2 -0.09 0.10 -0.14 -0.04 6.85 6.68 2uuyA1 THR 227 H 0.03 0.49 0.33 -0.55 8.28 8.58 2uuyA1 THR 227 HA 0.10 0.21 0.75 -0.75 4.39 4.70 2uuyA1 THR 227 HB 0.07 -0.10 0.13 -0.04 4.32 4.38 2uuyA1 THR 227 HG23 0.00 -0.01 -0.19 -0.04 1.22 0.98 2uuyA1 LYS 228 H 0.26 0.58 0.15 -0.55 8.42 8.85 2uuyA1 LYS 228 HA 0.48 0.20 0.52 -0.75 4.32 4.77 2uuyA1 LYS 228 HB2 0.34 0.03 -0.31 -0.04 1.87 1.89 2uuyA1 LYS 228 HB3 0.20 -0.05 0.11 -0.04 1.79 2.01 2uuyA1 LYS 228 HG2 0.09 -0.20 -0.06 -0.04 1.46 1.25 2uuyA1 LYS 228 HG3 0.13 0.04 -0.03 -0.04 1.46 1.56 2uuyA1 LYS 228 HD2 0.14 0.11 -0.11 -0.04 1.69 1.79 2uuyA1 LYS 228 HD3 0.06 0.10 0.07 -0.04 1.68 1.86 2uuyA1 LYS 228 HE2 -0.02 -0.10 -0.00 -0.04 2.99 2.83 2uuyA1 LYS 228 HE3 -0.06 0.01 -0.01 -0.04 2.99 2.89 2uuyA1 VAL 229 H 0.26 0.69 0.23 -0.55 8.24 8.87 2uuyA1 VAL 229 HA 0.32 0.01 0.11 -0.75 4.13 3.82 2uuyA1 VAL 229 HB 0.13 0.09 0.01 -0.04 2.12 2.31 2uuyA1 VAL 229 HG13 0.13 -0.02 -0.10 -0.04 0.97 0.94 2uuyA1 VAL 229 HG23 0.15 0.04 -0.31 -0.04 0.95 0.79 2uuyA1 CYS 230 H 0.09 0.15 -0.22 -0.55 8.50 7.97 2uuyA1 CYS 230 HA 0.05 0.09 0.22 -0.75 4.58 4.19 2uuyA1 CYS 230 HB2 -0.00 -0.05 -0.21 -0.04 2.97 2.67 2uuyA1 CYS 230 HB3 -0.00 0.06 -0.09 -0.04 2.97 2.89 2uuyA1 ASN 231 H 0.02 0.46 -0.38 -0.55 8.53 8.09 2uuyA1 ASN 231 HA -0.11 0.11 0.63 -0.75 4.76 4.63 2uuyA1 ASN 231 HB2 -0.46 0.14 0.05 -0.04 2.88 2.58 2uuyA1 ASN 231 HB3 -0.44 -0.04 0.09 -0.04 2.79 2.35 2uuyA1 ASN 231 HD21 -0.02 0.24 0.07 -0.04 7.03 7.28 2uuyA1 ASN 231 HD22 -0.09 -0.13 -0.04 -0.04 7.74 7.43 2uuyA1 TYR 232 H 0.14 0.69 -0.25 -0.55 8.29 8.31 2uuyA1 TYR 232 HA 0.17 0.16 0.80 -0.75 4.56 4.94 2uuyA1 TYR 232 HB2 0.16 0.17 0.03 -0.04 3.06 3.38 2uuyA1 TYR 232 HB3 0.37 -0.08 0.09 -0.04 2.98 3.31 2uuyA1 TYR 232 HD2 0.04 0.03 -0.10 -0.04 7.15 7.08 2uuyA1 TYR 232 HE2 -0.29 0.02 -0.05 -0.04 6.85 6.48 2uuyA1 VAL 233 H 0.10 0.32 -0.19 -0.55 8.24 7.91 2uuyA1 VAL 233 HA 0.10 0.00 0.32 -0.75 4.13 3.79 2uuyA1 VAL 233 HB 0.04 0.00 0.07 -0.04 2.12 2.19 2uuyA1 VAL 233 HG13 0.01 0.00 -0.14 -0.04 0.97 0.81 2uuyA1 VAL 233 HG23 0.04 0.04 0.03 -0.04 0.95 1.02 2uuyA1 SER 234 H 0.08 0.20 -0.18 -0.55 8.46 8.01 2uuyA1 SER 234 HA 0.02 0.00 0.44 -0.75 4.49 4.20 2uuyA1 SER 234 HB2 0.09 0.00 0.06 -0.04 3.95 4.06 2uuyA1 SER 234 HB3 0.06 0.00 -0.02 -0.04 3.93 3.93 2uuyA1 TRP 235 H 0.33 0.14 -0.25 -0.55 7.97 7.65 2uuyA1 TRP 235 HA 0.01 0.07 0.36 -0.75 4.62 4.31 2uuyA1 TRP 235 HB2 0.18 0.02 0.08 -0.04 3.23 3.46 2uuyA1 TRP 235 HB3 0.25 0.07 0.09 -0.04 3.23 3.60 2uuyA1 TRP 235 HD1 -0.08 0.02 0.01 -0.04 7.22 7.13 2uuyA1 TRP 235 HE1 -0.27 0.07 0.01 -0.04 10.20 9.97 2uuyA1 TRP 235 HE3 0.12 0.02 -0.16 -0.04 7.59 7.52 2uuyA1 TRP 235 HZ2 -0.09 0.15 -0.26 -0.04 7.44 7.20 2uuyA1 TRP 235 HZ3 -0.01 -0.01 -0.22 -0.04 7.13 6.84 2uuyA1 TRP 235 HH2 0.00 0.05 -0.19 -0.04 7.19 7.01 2uuyA1 ILE 236 H 0.23 0.61 -0.14 -0.55 8.25 8.39 2uuyA1 ILE 236 HA -0.54 0.04 0.40 -0.75 4.18 3.32 2uuyA1 ILE 236 HB 0.03 0.04 0.13 -0.04 1.89 2.05 2uuyA1 ILE 236 HG12 0.17 -0.01 -0.05 -0.04 1.49 1.56 2uuyA1 ILE 236 HG13 0.48 0.04 -0.00 -0.04 1.21 1.69 2uuyA1 ILE 236 HG23 -0.15 -0.00 -0.16 -0.04 0.93 0.58 2uuyA1 ILE 236 HD13 0.17 -0.02 -0.11 -0.04 0.88 0.88 2uuyA1 LYS 237 H -0.09 0.53 -0.10 -0.55 8.42 8.20 2uuyA1 LYS 237 HA -0.21 0.03 0.35 -0.75 4.32 3.75 2uuyA1 LYS 237 HB2 -0.07 0.04 0.20 -0.04 1.87 2.01 2uuyA1 LYS 237 HB3 -0.09 0.01 -0.00 -0.04 1.79 1.66 2uuyA1 LYS 237 HG2 -0.08 -0.00 0.04 -0.04 1.46 1.37 2uuyA1 LYS 237 HG3 -0.07 -0.00 0.07 -0.04 1.46 1.42 2uuyA1 LYS 237 HD2 -0.02 -0.05 -0.06 -0.04 1.69 1.52 2uuyA1 LYS 237 HD3 -0.04 0.02 -0.01 -0.04 1.68 1.61 2uuyA1 LYS 237 HE2 -0.03 0.02 -0.01 -0.04 2.99 2.93 2uuyA1 LYS 237 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.90 2uuyA1 GLN 238 H -0.18 0.54 -0.16 -0.55 8.47 8.12 2uuyA1 GLN 238 HA -0.15 0.00 0.37 -0.75 4.36 3.83 2uuyA1 GLN 238 HB2 -0.08 0.00 0.08 -0.04 2.15 2.11 2uuyA1 GLN 238 HB3 -0.17 0.00 0.08 -0.04 2.02 1.89 2uuyA1 GLN 238 HG2 -0.04 -0.02 -0.04 -0.04 2.40 2.26 2uuyA1 GLN 238 HG3 -0.11 0.01 -0.17 -0.04 2.39 2.09 2uuyA1 GLN 238 HE21 -0.05 0.03 -0.03 -0.04 6.97 6.87 2uuyA1 GLN 238 HE22 -0.08 -0.01 -0.01 -0.04 7.69 7.55 2uuyA1 THR 239 H -0.60 0.64 -0.09 -0.55 8.28 7.68 2uuyA1 THR 239 HA -0.39 0.04 0.49 -0.75 4.39 3.78 2uuyA1 THR 239 HB -1.07 0.05 0.12 -0.04 4.32 3.38 2uuyA1 THR 239 HG23 -0.49 -0.01 -0.11 -0.04 1.22 0.57 2uuyA1 ILE 240 H -0.65 0.60 -0.12 -0.55 8.25 7.53 2uuyA1 ILE 240 HA -1.22 0.01 0.38 -0.75 4.18 2.59 2uuyA1 ILE 240 HB -0.49 0.10 0.09 -0.04 1.89 1.55 2uuyA1 ILE 240 HG12 -2.44 -0.06 -0.06 -0.04 1.49 -1.11 2uuyA1 ILE 240 HG13 -1.11 0.05 0.00 -0.04 1.21 0.11 2uuyA1 ILE 240 HG23 -0.32 -0.01 -0.17 -0.04 0.93 0.39 2uuyA1 ILE 240 HD13 -0.40 -0.03 -0.12 -0.04 0.88 0.28 2uuyA1 ALA 241 H -0.26 0.45 -0.20 -0.55 8.40 7.85 2uuyA1 ALA 241 HA -0.07 0.03 0.43 -0.75 4.34 3.98 2uuyA1 ALA 241 HB3 -0.09 -0.00 0.10 -0.04 1.41 1.38 2uuyA1 SER 242 H -0.15 0.29 -0.44 -0.55 8.46 7.62 2uuyA1 SER 242 HA -0.02 0.00 0.66 -0.75 4.49 4.38 2uuyA1 SER 242 HB2 -0.03 0.00 0.13 -0.04 3.95 4.01 2uuyA1 SER 242 HB3 -0.06 0.00 0.00 -0.04 3.93 3.83 2uuyA1 ASN 243 H 0.04 0.41 -0.38 -0.55 8.53 8.06 2uuyA1 ASN 243 HA 0.10 0.20 0.70 -0.75 4.76 5.01 2uuyA1 ASN 243 HB2 0.30 0.10 -0.02 -0.04 2.88 3.22 2uuyA1 ASN 243 HB3 0.28 -0.06 0.00 -0.04 2.79 2.98 2uuyA1 ASN 243 HD21 -0.04 -0.06 -0.11 -0.04 7.03 6.78 2uuyA1 ASN 243 HD22 -0.11 0.47 -0.00 -0.04 7.74 8.06