============================================================================= 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 30 1.000 67.607 20.292 21.906 -99.200 -91.000 TYR 38 0.840 59.758 18.091 18.584 -99.200 -91.000 TRP 41 1.040 54.546 29.140 24.755 -99.200 -91.000 TRP6 41 1.020 53.842 29.671 26.938 -99.200 -91.000 TYR 42 0.840 48.143 24.539 21.669 -99.200 -91.000 TYR 55 0.840 55.818 26.250 14.457 -99.200 -91.000 TRP 56 1.040 59.359 22.706 16.176 -99.200 -91.000 TRP6 56 1.020 59.757 23.204 13.908 -99.200 -91.000 PHE 68 1.000 50.557 37.344 21.031 -99.200 -91.000 PHE 77 1.000 60.741 24.970 27.449 -99.200 -91.000 TYR 92 0.840 47.786 34.420 25.854 -99.200 -91.000 TYR 93 0.840 44.841 26.209 28.408 -99.200 -91.000 TYR 98 0.840 61.123 14.909 23.996 -99.200 -91.000 PHE 104 1.000 46.993 20.280 25.837 -99.200 -91.000 PHE 124 1.000 16.597 41.197 44.718 -99.200 -91.000 PHE 141 1.000 20.611 38.770 41.870 -99.200 -91.000 PHE 145 1.000 32.663 41.902 42.832 -99.200 -91.000 TYR 146 0.840 39.536 45.652 38.801 -99.200 -91.000 TRP 154 1.040 24.263 34.266 52.595 -99.200 -91.000 TRP6 154 1.020 22.264 35.391 52.052 -99.200 -91.000 TRP 169 1.040 32.438 34.000 42.310 -99.200 -91.000 TRP6 169 1.020 32.024 31.753 42.896 -99.200 -91.000 TYR 179 0.840 36.444 40.445 37.718 -99.200 -91.000 TYR 192 0.840 12.056 33.064 55.053 -99.200 -91.000 HIS 195 0.900 16.352 30.930 62.346 -99.200 -91.000 TYR 198 0.840 16.368 34.984 57.031 -99.200 -91.000 HIS 204 0.900 35.934 44.819 46.345 -99.200 -91.000 PHE 215 1.000 15.015 39.138 53.842 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1himJ1 ASP 1 HA 0.02 0.00 0.13 -0.75 4.63 4.03 1himJ1 ASP 1 HB2 0.02 -0.06 0.08 -0.04 2.71 2.72 1himJ1 ASP 1 HB3 0.02 -0.02 -0.01 -0.04 2.70 2.65 1himJ1 ILE 2 H 0.03 0.15 0.03 -0.55 8.25 7.91 1himJ1 ILE 2 HA 0.04 0.05 0.55 -0.75 4.18 4.07 1himJ1 ILE 2 HB 0.04 -0.07 0.05 -0.04 1.89 1.87 1himJ1 ILE 2 HG12 0.05 0.12 0.05 -0.04 1.49 1.67 1himJ1 ILE 2 HG13 0.09 -0.09 0.05 -0.04 1.21 1.23 1himJ1 ILE 2 HG23 0.07 -0.00 0.03 -0.04 0.93 0.99 1himJ1 ILE 2 HD13 0.11 0.03 -0.07 -0.04 0.88 0.92 1himJ1 VAL 3 H 0.04 0.08 0.13 -0.55 8.24 7.94 1himJ1 VAL 3 HA 0.03 0.16 0.70 -0.75 4.13 4.27 1himJ1 VAL 3 HB 0.03 -0.07 0.10 -0.04 2.12 2.14 1himJ1 VAL 3 HG13 0.04 0.01 -0.10 -0.04 0.97 0.88 1himJ1 VAL 3 HG23 0.03 0.04 -0.06 -0.04 0.95 0.92 1himJ1 MET 4 H 0.04 0.27 -0.01 -0.55 8.47 8.22 1himJ1 MET 4 HA 0.03 0.27 0.89 -0.75 4.52 4.96 1himJ1 MET 4 HB2 0.03 0.13 -0.33 -0.04 2.15 1.93 1himJ1 MET 4 HB3 -0.02 -0.06 -0.16 -0.04 2.03 1.76 1himJ1 MET 4 HG2 -0.01 0.06 -0.31 -0.04 2.63 2.33 1himJ1 MET 4 HG3 -0.08 -0.02 -0.32 -0.04 2.56 2.10 1himJ1 MET 4 HE3 -0.13 -0.01 -0.31 -0.04 2.10 1.61 1himJ1 THR 5 H 0.06 0.64 0.19 -0.55 8.28 8.62 1himJ1 THR 5 HA 0.06 0.13 0.97 -0.75 4.39 4.79 1himJ1 THR 5 HB 0.05 0.03 0.01 -0.04 4.32 4.36 1himJ1 THR 5 HG23 0.04 -0.00 -0.19 -0.04 1.22 1.03 1himJ1 GLN 6 H 0.07 0.15 0.19 -0.55 8.47 8.33 1himJ1 GLN 6 HA 0.11 0.27 1.15 -0.75 4.36 5.14 1himJ1 GLN 6 HB2 0.10 -0.05 -0.01 -0.04 2.15 2.16 1himJ1 GLN 6 HB3 0.16 0.17 -0.02 -0.04 2.02 2.29 1himJ1 GLN 6 HG2 0.06 0.08 0.01 -0.04 2.40 2.51 1himJ1 GLN 6 HG3 0.08 -0.15 -0.06 -0.04 2.39 2.22 1himJ1 GLN 6 HE21 0.29 0.56 0.11 -0.04 6.97 7.88 1himJ1 GLN 6 HE22 0.36 0.09 -0.13 -0.04 7.69 7.98 1himJ1 SER 7 H 0.13 0.57 0.28 -0.55 8.46 8.89 1himJ1 SER 7 HA 0.06 0.06 0.94 -0.75 4.49 4.79 1himJ1 SER 7 HB2 0.06 0.00 -0.29 -0.04 3.95 3.68 1himJ1 SER 7 HB3 0.07 -0.02 -0.02 -0.04 3.93 3.92 1himJ1 PRO 8 HA 0.04 0.08 0.47 -0.51 4.44 4.52 1himJ1 PRO 8 HB2 0.02 0.01 0.16 -0.04 2.28 2.43 1himJ1 PRO 8 HB3 0.02 0.03 0.15 -0.04 2.02 2.18 1himJ1 PRO 8 HG2 0.03 -0.02 -0.21 -0.04 2.03 1.79 1himJ1 PRO 8 HG3 0.02 0.06 0.10 -0.04 2.03 2.17 1himJ1 PRO 8 HD2 0.04 0.09 0.41 -0.04 3.68 4.17 1himJ1 PRO 8 HD3 0.03 0.12 0.23 -0.04 3.65 4.00 1himJ1 SER 9 H 0.02 0.12 0.20 -0.55 8.46 8.26 1himJ1 SER 9 HA 0.04 0.35 0.62 -0.75 4.49 4.74 1himJ1 SER 9 HB2 0.01 0.01 0.08 -0.04 3.95 4.00 1himJ1 SER 9 HB3 0.02 0.06 0.16 -0.04 3.93 4.13 1himJ1 SER 10 H 0.02 0.13 -0.26 -0.55 8.46 7.81 1himJ1 SER 10 HA 0.03 0.23 0.86 -0.75 4.49 4.86 1himJ1 SER 10 HB2 0.00 -0.07 0.02 -0.04 3.95 3.85 1himJ1 SER 10 HB3 0.02 0.02 -0.10 -0.04 3.93 3.82 1himJ1 LEU 11 H 0.04 0.65 0.33 -0.55 8.37 8.84 1himJ1 LEU 11 HA 0.02 0.06 0.76 -0.75 4.35 4.44 1himJ1 LEU 11 HB2 0.02 0.03 -0.36 -0.04 1.64 1.29 1himJ1 LEU 11 HB3 0.02 0.04 -0.00 -0.04 1.64 1.66 1himJ1 LEU 11 HG -0.01 -0.04 -0.15 -0.04 1.64 1.39 1himJ1 LEU 11 HD13 0.00 -0.00 0.05 -0.04 0.93 0.94 1himJ1 LEU 11 HD23 -0.02 -0.00 -0.08 -0.04 0.89 0.75 1himJ1 THR 12 H 0.03 0.20 0.14 -0.55 8.28 8.11 1himJ1 THR 12 HA 0.07 0.39 1.09 -0.75 4.39 5.19 1himJ1 THR 12 HB 0.09 -0.01 -0.00 -0.04 4.32 4.36 1himJ1 THR 12 HG23 0.16 0.00 -0.20 -0.04 1.22 1.14 1himJ1 VAL 13 H 0.05 0.69 0.35 -0.55 8.24 8.78 1himJ1 VAL 13 HA 0.00 0.16 0.82 -0.75 4.13 4.36 1himJ1 VAL 13 HB -0.02 0.01 -0.10 -0.04 2.12 1.97 1himJ1 VAL 13 HG13 -0.01 0.02 -0.18 -0.04 0.97 0.75 1himJ1 VAL 13 HG23 0.02 0.04 -0.24 -0.04 0.95 0.74 1himJ1 THR 14 H -0.01 0.29 0.16 -0.55 8.28 8.17 1himJ1 THR 14 HA -0.00 0.10 0.71 -0.75 4.39 4.45 1himJ1 THR 14 HB -0.01 0.01 0.06 -0.04 4.32 4.34 1himJ1 THR 14 HG23 -0.01 0.04 -0.01 -0.04 1.22 1.20 1himJ1 ALA 15 H -0.01 0.13 0.06 -0.55 8.40 8.04 1himJ1 ALA 15 HA -0.02 0.08 0.30 -0.75 4.34 3.95 1himJ1 ALA 15 HB3 -0.01 -0.00 0.09 -0.04 1.41 1.44 1himJ1 GLY 16 H -0.04 0.64 0.33 -0.55 8.43 8.82 1himJ1 GLY 16 HA2 -0.04 -0.04 0.31 -0.51 4.01 3.73 1himJ1 GLY 16 HA3 -0.03 0.10 0.44 -0.51 4.01 4.01 1himJ1 GLU 17 H -0.04 0.35 0.03 -0.55 8.60 8.40 1himJ1 GLU 17 HA -0.04 0.21 0.99 -0.75 4.29 4.69 1himJ1 GLU 17 HB2 -0.03 0.01 0.18 -0.04 2.09 2.21 1himJ1 GLU 17 HB3 -0.03 0.00 0.07 -0.04 1.99 1.99 1himJ1 GLU 17 HG2 -0.03 0.21 0.16 -0.04 2.34 2.64 1himJ1 GLU 17 HG3 -0.04 0.03 -0.25 -0.04 2.34 2.03 1himJ1 LYS 18 H -0.04 0.07 0.23 -0.55 8.42 8.12 1himJ1 LYS 18 HA -0.08 0.24 0.85 -0.75 4.32 4.57 1himJ1 LYS 18 HB2 -0.05 0.01 0.20 -0.04 1.87 2.00 1himJ1 LYS 18 HB3 -0.04 -0.06 0.13 -0.04 1.79 1.77 1himJ1 LYS 18 HG2 -0.07 0.08 -0.09 -0.04 1.46 1.34 1himJ1 LYS 18 HG3 -0.06 -0.03 0.04 -0.04 1.46 1.36 1himJ1 LYS 18 HD2 -0.04 -0.02 -0.00 -0.04 1.69 1.59 1himJ1 LYS 18 HD3 -0.04 -0.02 -0.10 -0.04 1.68 1.48 1himJ1 LYS 18 HE2 -0.03 -0.03 -0.05 -0.04 2.99 2.83 1himJ1 LYS 18 HE3 -0.05 0.02 -0.08 -0.04 2.99 2.84 1himJ1 VAL 19 H -0.11 0.56 0.29 -0.55 8.24 8.42 1himJ1 VAL 19 HA -0.06 0.15 0.79 -0.75 4.13 4.25 1himJ1 VAL 19 HB -0.14 -0.02 -0.07 -0.04 2.12 1.85 1himJ1 VAL 19 HG13 -0.06 0.01 -0.05 -0.04 0.97 0.83 1himJ1 VAL 19 HG23 -0.12 0.05 -0.15 -0.04 0.95 0.68 1himJ1 THR 20 H -0.06 0.30 0.13 -0.55 8.28 8.10 1himJ1 THR 20 HA -0.11 0.38 0.86 -0.75 4.39 4.77 1himJ1 THR 20 HB -0.03 -0.06 0.05 -0.04 4.32 4.24 1himJ1 THR 20 HG23 -0.02 0.00 -0.14 -0.04 1.22 1.02 1himJ1 MET 21 H -0.11 0.56 0.32 -0.55 8.47 8.69 1himJ1 MET 21 HA 0.04 0.28 0.97 -0.75 4.52 5.05 1himJ1 MET 21 HB2 0.17 0.05 0.05 -0.04 2.15 2.38 1himJ1 MET 21 HB3 0.03 0.03 0.05 -0.04 2.03 2.10 1himJ1 MET 21 HG2 -0.21 0.03 -0.02 -0.04 2.63 2.39 1himJ1 MET 21 HG3 -0.03 -0.07 -0.08 -0.04 2.56 2.33 1himJ1 MET 21 HE3 -0.58 -0.01 -0.19 -0.04 2.10 1.27 1himJ1 SER 22 H 0.15 0.65 0.40 -0.55 8.46 9.12 1himJ1 SER 22 HA 0.29 0.21 1.24 -0.75 4.49 5.48 1himJ1 SER 22 HB2 0.14 0.07 0.10 -0.04 3.95 4.21 1himJ1 SER 22 HB3 0.11 -0.01 -0.09 -0.04 3.93 3.89 1himJ1 CYS 23 H 0.34 0.80 0.37 -0.55 8.50 9.46 1himJ1 CYS 23 HA 0.12 0.14 0.73 -0.75 4.58 4.82 1himJ1 CYS 23 HB2 -0.18 -0.02 -0.13 -0.04 2.97 2.60 1himJ1 CYS 23 HB3 0.06 -0.00 -0.02 -0.04 2.97 2.97 1himJ1 THR 24 H 0.10 0.67 0.34 -0.55 8.28 8.84 1himJ1 THR 24 HA 0.14 0.30 0.93 -0.75 4.39 5.00 1himJ1 THR 24 HB 0.07 0.04 0.14 -0.04 4.32 4.53 1himJ1 THR 24 HG23 0.05 -0.01 -0.11 -0.04 1.22 1.11 1himJ1 SER 25 H 0.17 0.40 0.24 -0.55 8.46 8.73 1himJ1 SER 25 HA 0.08 0.19 0.89 -0.75 4.49 4.89 1himJ1 SER 25 HB2 0.11 0.06 0.07 -0.04 3.95 4.14 1himJ1 SER 25 HB3 0.15 -0.05 -0.02 -0.04 3.93 3.97 1himJ1 SER 26 H 0.05 0.53 0.24 -0.55 8.46 8.74 1himJ1 SER 26 HA 0.04 0.07 0.60 -0.75 4.49 4.45 1himJ1 SER 26 HB2 0.03 0.03 0.18 -0.04 3.95 4.15 1himJ1 SER 26 HB3 0.04 0.01 0.23 -0.04 3.93 4.16 1himJ1 GLN 27 H 0.07 0.28 -0.32 -0.55 8.47 7.95 1himJ1 GLN 27 HA 0.04 0.05 0.51 -0.75 4.36 4.22 1himJ1 GLN 27 HB2 0.07 -0.06 -0.04 -0.04 2.15 2.09 1himJ1 GLN 27 HB3 0.08 0.05 -0.01 -0.04 2.02 2.09 1himJ1 GLN 27 HG2 0.05 -0.05 0.05 -0.04 2.40 2.40 1himJ1 GLN 27 HG3 0.04 0.23 0.11 -0.04 2.39 2.73 1himJ1 GLN 27 HE21 0.03 0.09 -0.07 -0.04 6.97 6.98 1himJ1 GLN 27 HE22 0.03 0.04 -0.07 -0.04 7.69 7.65 1himJ1 SER 27 H -0.09 0.24 0.10 -0.55 8.46 8.16 1himJ1 SER 27 HA -0.27 0.13 0.59 -0.75 4.49 4.19 1himJ1 SER 27 HB2 0.05 0.01 0.08 -0.04 3.95 4.05 1himJ1 SER 27 HB3 0.04 0.06 0.03 -0.04 3.93 4.01 1himJ1 LEU 27 H 0.16 0.36 0.23 -0.55 8.37 8.58 1himJ1 LEU 27 HA -0.26 0.29 0.94 -0.75 4.35 4.57 1himJ1 LEU 27 HB2 0.12 0.02 -0.01 -0.04 1.64 1.73 1himJ1 LEU 27 HB3 0.00 -0.21 0.12 -0.04 1.64 1.51 1himJ1 LEU 27 HG 0.05 0.03 -0.05 -0.04 1.64 1.62 1himJ1 LEU 27 HD13 0.03 -0.02 0.06 -0.04 0.93 0.96 1himJ1 LEU 27 HD23 0.13 0.06 -0.12 -0.04 0.89 0.92 1himJ1 PHE 27 H 0.00 0.05 -0.05 -0.55 8.34 7.80 1himJ1 PHE 27 HA -0.12 0.04 0.38 -0.75 4.62 4.17 1himJ1 PHE 27 HB2 -0.05 -0.12 0.08 -0.04 3.15 3.02 1himJ1 PHE 27 HB3 -0.13 0.02 0.06 -0.04 3.06 2.97 1himJ1 PHE 27 HD2 -0.04 -0.07 -0.26 -0.04 7.28 6.87 1himJ1 PHE 27 HE2 -0.03 0.07 -0.20 -0.04 7.38 7.18 1himJ1 PHE 27 HZ -0.03 0.10 -0.12 -0.04 7.32 7.22 1himJ1 ASN 27 H -0.63 0.67 0.33 -0.55 8.53 8.36 1himJ1 ASN 27 HA -0.23 0.14 0.72 -0.75 4.76 4.63 1himJ1 ASN 27 HB2 -0.85 0.12 0.14 -0.04 2.88 2.24 1himJ1 ASN 27 HB3 -0.90 0.09 0.29 -0.04 2.79 2.23 1himJ1 ASN 27 HD21 -0.16 0.00 0.06 -0.04 7.03 6.89 1himJ1 ASN 27 HD22 -0.45 0.16 0.09 -0.04 7.74 7.51 1himJ1 SER 27 H -0.09 0.24 0.10 -0.55 8.46 8.16 1himJ1 SER 27 HA -0.27 0.13 0.59 -0.75 4.49 4.19 1himJ1 SER 27 HB2 0.05 0.01 0.08 -0.04 3.95 4.05 1himJ1 SER 27 HB3 0.04 0.06 0.03 -0.04 3.93 4.01 1himJ1 GLY 27 H -0.12 0.02 -0.20 -0.55 8.43 7.59 1himJ1 GLY 27 HA2 -0.04 0.15 0.57 -0.51 4.01 4.17 1himJ1 GLY 27 HA3 -0.05 0.03 0.30 -0.51 4.01 3.77 1himJ1 LYS 28 H -0.14 0.04 -0.04 -0.55 8.42 7.73 1himJ1 LYS 28 HA -0.13 0.17 0.44 -0.75 4.32 4.06 1himJ1 LYS 28 HB2 0.09 -0.06 0.11 -0.04 1.87 1.97 1himJ1 LYS 28 HB3 -0.22 0.02 -0.04 -0.04 1.79 1.52 1himJ1 LYS 28 HG2 -0.29 0.04 0.06 -0.04 1.46 1.24 1himJ1 LYS 28 HG3 -0.07 -0.00 -0.04 -0.04 1.46 1.31 1himJ1 LYS 28 HD2 0.14 -0.02 -0.00 -0.04 1.69 1.77 1himJ1 LYS 28 HD3 -0.28 0.00 -0.01 -0.04 1.68 1.35 1himJ1 LYS 28 HE2 0.17 -0.00 -0.01 -0.04 2.99 3.10 1himJ1 LYS 28 HE3 -0.03 0.02 -0.01 -0.04 2.99 2.93 1himJ1 GLN 29 H -0.34 0.14 -0.34 -0.55 8.47 7.38 1himJ1 GLN 29 HA -0.53 -0.05 0.23 -0.75 4.36 3.25 1himJ1 GLN 29 HB2 -0.11 0.32 -0.00 -0.04 2.15 2.32 1himJ1 GLN 29 HB3 0.02 -0.08 0.23 -0.04 2.02 2.14 1himJ1 GLN 29 HG2 -0.06 0.19 -0.25 -0.04 2.40 2.24 1himJ1 GLN 29 HG3 -0.01 -0.02 -0.07 -0.04 2.39 2.25 1himJ1 GLN 29 HE21 0.16 -0.06 0.00 -0.04 6.97 7.04 1himJ1 GLN 29 HE22 0.09 0.00 0.02 -0.04 7.69 7.76 1himJ1 LYS 30 H -0.69 0.38 0.13 -0.55 8.42 7.68 1himJ1 LYS 30 HA -0.07 0.21 0.86 -0.75 4.32 4.56 1himJ1 LYS 30 HB2 -0.26 -0.09 -0.16 -0.04 1.87 1.32 1himJ1 LYS 30 HB3 -0.10 0.05 0.06 -0.04 1.79 1.75 1himJ1 LYS 30 HG2 -0.55 0.16 -0.47 -0.04 1.46 0.56 1himJ1 LYS 30 HG3 -1.68 -0.07 -0.09 -0.04 1.46 -0.42 1himJ1 LYS 30 HD2 -0.43 -0.05 -0.01 -0.04 1.69 1.16 1himJ1 LYS 30 HD3 -0.05 0.01 0.06 -0.04 1.68 1.66 1himJ1 LYS 30 HE2 -0.09 0.27 0.12 -0.04 2.99 3.24 1himJ1 LYS 30 HE3 -0.23 0.10 -0.07 -0.04 2.99 2.74 1himJ1 ASN 31 H 0.21 0.21 0.08 -0.55 8.53 8.49 1himJ1 ASN 31 HA 0.06 0.08 0.49 -0.75 4.76 4.63 1himJ1 ASN 31 HB2 0.27 0.06 -0.06 -0.04 2.88 3.10 1himJ1 ASN 31 HB3 0.18 0.02 -0.18 -0.04 2.79 2.77 1himJ1 ASN 31 HD21 0.38 -0.08 0.03 -0.04 7.03 7.32 1himJ1 ASN 31 HD22 0.38 0.10 0.04 -0.04 7.74 8.21 1himJ1 TYR 32 H 0.15 0.61 0.19 -0.55 8.29 8.69 1himJ1 TYR 32 HA 0.21 0.13 0.92 -0.75 4.56 5.07 1himJ1 TYR 32 HB2 0.21 0.01 0.09 -0.04 3.06 3.34 1himJ1 TYR 32 HB3 0.14 -0.00 -0.11 -0.04 2.98 2.97 1himJ1 TYR 32 HD2 0.09 0.13 -0.42 -0.04 7.15 6.90 1himJ1 TYR 32 HE2 -0.11 -0.00 -0.01 -0.04 6.85 6.68 1himJ1 LEU 33 H 0.07 0.30 -0.25 -0.55 8.37 7.94 1himJ1 LEU 33 HA -0.22 0.35 0.92 -0.75 4.35 4.65 1himJ1 LEU 33 HB2 -0.74 -0.04 -0.16 -0.04 1.64 0.66 1himJ1 LEU 33 HB3 -0.39 -0.06 -0.06 -0.04 1.64 1.08 1himJ1 LEU 33 HG -0.59 0.06 -0.08 -0.04 1.64 0.99 1himJ1 LEU 33 HD13 -0.69 0.00 -0.16 -0.04 0.93 0.04 1himJ1 LEU 33 HD23 -0.53 0.00 -0.22 -0.04 0.89 0.11 1himJ1 THR 34 H -0.26 0.50 0.28 -0.55 8.28 8.25 1himJ1 THR 34 HA -0.10 0.29 0.87 -0.75 4.39 4.69 1himJ1 THR 34 HB -0.13 0.00 -0.02 -0.04 4.32 4.14 1himJ1 THR 34 HG23 -0.41 0.02 -0.10 -0.04 1.22 0.69 1himJ1 TRP 35 H 0.05 0.70 0.33 -0.55 7.97 8.51 1himJ1 TRP 35 HA 0.02 0.31 1.00 -0.75 4.62 5.19 1himJ1 TRP 35 HB2 -0.05 -0.10 0.17 -0.04 3.23 3.20 1himJ1 TRP 35 HB3 0.06 0.04 -0.03 -0.04 3.23 3.26 1himJ1 TRP 35 HD1 -0.03 0.06 -0.24 -0.04 7.22 6.97 1himJ1 TRP 35 HE1 0.05 0.07 -0.21 -0.04 10.20 10.08 1himJ1 TRP 35 HE3 0.19 0.08 -0.23 -0.04 7.59 7.60 1himJ1 TRP 35 HZ2 0.13 -0.00 -0.39 -0.04 7.44 7.13 1himJ1 TRP 35 HZ3 0.14 0.05 -0.29 -0.04 7.13 6.99 1himJ1 TRP 35 HH2 0.10 0.01 -0.45 -0.04 7.19 6.81 1himJ1 TYR 36 H 0.44 0.62 0.30 -0.55 8.29 9.10 1himJ1 TYR 36 HA 0.12 0.30 1.00 -0.75 4.56 5.21 1himJ1 TYR 36 HB2 0.24 -0.06 -0.01 -0.04 3.06 3.18 1himJ1 TYR 36 HB3 0.11 -0.08 -0.03 -0.04 2.98 2.95 1himJ1 TYR 36 HD2 0.09 0.02 -0.41 -0.04 7.15 6.82 1himJ1 TYR 36 HE2 -0.06 -0.01 -0.25 -0.04 6.85 6.50 1himJ1 GLN 37 H 0.06 0.53 0.26 -0.55 8.47 8.78 1himJ1 GLN 37 HA -0.41 0.19 0.78 -0.75 4.36 4.17 1himJ1 GLN 37 HB2 -0.56 -0.00 -0.05 -0.04 2.15 1.50 1himJ1 GLN 37 HB3 -0.14 -0.01 0.02 -0.04 2.02 1.85 1himJ1 GLN 37 HG2 -0.08 -0.02 -0.19 -0.04 2.40 2.07 1himJ1 GLN 37 HG3 -0.15 0.03 -0.42 -0.04 2.39 1.81 1himJ1 GLN 37 HE21 0.18 -0.06 -0.23 -0.04 6.97 6.83 1himJ1 GLN 37 HE22 -0.09 -0.02 -0.14 -0.04 7.69 7.41 1himJ1 GLN 38 H -0.11 0.57 0.18 -0.55 8.47 8.56 1himJ1 GLN 38 HA 0.02 0.21 0.77 -0.75 4.36 4.60 1himJ1 GLN 38 HB2 0.13 -0.10 -0.16 -0.04 2.15 1.98 1himJ1 GLN 38 HB3 0.12 -0.07 0.11 -0.04 2.02 2.14 1himJ1 GLN 38 HG2 0.04 0.07 -0.22 -0.04 2.40 2.24 1himJ1 GLN 38 HG3 0.03 0.18 -0.33 -0.04 2.39 2.23 1himJ1 GLN 38 HE21 -0.03 -0.12 -0.01 -0.04 6.97 6.76 1himJ1 GLN 38 HE22 -0.01 0.48 0.13 -0.04 7.69 8.25 1himJ1 LYS 39 H -0.00 0.16 0.02 -0.55 8.42 8.04 1himJ1 LYS 39 HA 0.00 0.14 0.81 -0.75 4.32 4.52 1himJ1 LYS 39 HB2 0.00 -0.03 0.08 -0.04 1.87 1.88 1himJ1 LYS 39 HB3 0.01 0.06 0.14 -0.04 1.79 1.96 1himJ1 LYS 39 HG2 0.01 0.21 0.08 -0.04 1.46 1.71 1himJ1 LYS 39 HG3 -0.01 -0.12 -0.11 -0.04 1.46 1.19 1himJ1 LYS 39 HD2 0.03 0.03 -0.00 -0.04 1.69 1.71 1himJ1 LYS 39 HD3 0.02 -0.08 0.01 -0.04 1.68 1.58 1himJ1 LYS 39 HE2 0.02 -0.12 0.08 -0.04 2.99 2.93 1himJ1 LYS 39 HE3 0.02 -0.03 0.09 -0.04 2.99 3.03 1himJ1 PRO 40 HA 0.02 -0.00 0.35 -0.51 4.44 4.30 1himJ1 PRO 40 HB2 0.02 0.01 0.05 -0.04 2.28 2.32 1himJ1 PRO 40 HB3 0.02 -0.01 0.09 -0.04 2.02 2.08 1himJ1 PRO 40 HG2 0.02 0.03 0.09 -0.04 2.03 2.13 1himJ1 PRO 40 HG3 0.03 0.04 0.08 -0.04 2.03 2.13 1himJ1 PRO 40 HD2 0.02 0.10 0.20 -0.04 3.68 3.96 1himJ1 PRO 40 HD3 0.02 0.18 0.28 -0.04 3.65 4.09 1himJ1 GLY 41 H 0.01 0.10 0.16 -0.55 8.43 8.16 1himJ1 GLY 41 HA2 0.01 -0.02 0.30 -0.51 4.01 3.78 1himJ1 GLY 41 HA3 0.01 0.04 0.44 -0.51 4.01 3.99 1himJ1 GLN 42 H 0.01 0.38 -0.17 -0.55 8.47 8.15 1himJ1 GLN 42 HA -0.00 0.13 0.86 -0.75 4.36 4.59 1himJ1 GLN 42 HB2 0.01 0.09 0.03 -0.04 2.15 2.24 1himJ1 GLN 42 HB3 0.00 0.09 0.05 -0.04 2.02 2.12 1himJ1 GLN 42 HG2 0.00 0.05 -0.31 -0.04 2.40 2.10 1himJ1 GLN 42 HG3 0.01 0.05 -0.33 -0.04 2.39 2.08 1himJ1 GLN 42 HE21 0.00 -0.05 -0.01 -0.04 6.97 6.87 1himJ1 GLN 42 HE22 0.00 0.02 0.00 -0.04 7.69 7.67 1himJ1 PRO 43 HA -0.03 0.05 0.60 -0.51 4.44 4.55 1himJ1 PRO 43 HB2 -0.01 0.03 0.08 -0.04 2.28 2.35 1himJ1 PRO 43 HB3 -0.02 0.01 0.11 -0.04 2.02 2.07 1himJ1 PRO 43 HG2 -0.01 -0.00 0.08 -0.04 2.03 2.05 1himJ1 PRO 43 HG3 -0.02 0.01 0.06 -0.04 2.03 2.04 1himJ1 PRO 43 HD2 -0.01 0.08 0.23 -0.04 3.68 3.95 1himJ1 PRO 43 HD3 -0.01 0.17 0.01 -0.04 3.65 3.78 1himJ1 PRO 44 HA 0.07 0.16 0.39 -0.51 4.44 4.55 1himJ1 PRO 44 HB2 -0.19 -0.04 -0.08 -0.04 2.28 1.93 1himJ1 PRO 44 HB3 0.00 -0.02 -0.04 -0.04 2.02 1.93 1himJ1 PRO 44 HG2 -0.32 0.00 -0.00 -0.04 2.03 1.67 1himJ1 PRO 44 HG3 -0.14 0.06 -0.01 -0.04 2.03 1.89 1himJ1 PRO 44 HD2 -0.11 0.05 0.16 -0.04 3.68 3.73 1himJ1 PRO 44 HD3 -0.09 0.13 0.16 -0.04 3.65 3.81 1himJ1 LYS 45 H 0.21 0.30 0.25 -0.55 8.42 8.62 1himJ1 LYS 45 HA 0.12 0.07 0.67 -0.75 4.32 4.42 1himJ1 LYS 45 HB2 0.03 0.11 -0.07 -0.04 1.87 1.90 1himJ1 LYS 45 HB3 0.02 -0.01 0.08 -0.04 1.79 1.84 1himJ1 LYS 45 HG2 -0.01 0.23 -0.17 -0.04 1.46 1.47 1himJ1 LYS 45 HG3 0.01 -0.05 0.06 -0.04 1.46 1.43 1himJ1 LYS 45 HD2 -0.01 -0.03 -0.03 -0.04 1.69 1.58 1himJ1 LYS 45 HD3 -0.02 -0.02 -0.06 -0.04 1.68 1.55 1himJ1 LYS 45 HE2 -0.08 0.05 -0.13 -0.04 2.99 2.80 1himJ1 LYS 45 HE3 -0.05 0.02 -0.06 -0.04 2.99 2.86 1himJ1 VAL 46 H 0.06 0.12 0.09 -0.55 8.24 7.96 1himJ1 VAL 46 HA -0.27 0.19 0.55 -0.75 4.13 3.86 1himJ1 VAL 46 HB -0.03 -0.00 0.06 -0.04 2.12 2.10 1himJ1 VAL 46 HG13 -0.05 0.00 -0.30 -0.04 0.97 0.59 1himJ1 VAL 46 HG23 -0.11 0.00 -0.05 -0.04 0.95 0.75 1himJ1 LEU 47 H -0.07 0.47 0.26 -0.55 8.37 8.49 1himJ1 LEU 47 HA -0.13 0.25 0.97 -0.75 4.35 4.68 1himJ1 LEU 47 HB2 -0.04 -0.05 -0.01 -0.04 1.64 1.50 1himJ1 LEU 47 HB3 -0.27 -0.01 -0.07 -0.04 1.64 1.26 1himJ1 LEU 47 HG -0.68 -0.01 -0.09 -0.04 1.64 0.82 1himJ1 LEU 47 HD13 -0.26 0.02 -0.17 -0.04 0.93 0.48 1himJ1 LEU 47 HD23 0.05 0.00 -0.26 -0.04 0.89 0.64 1himJ1 ILE 48 H 0.03 0.15 0.19 -0.55 8.25 8.08 1himJ1 ILE 48 HA -0.13 0.56 0.89 -0.75 4.18 4.75 1himJ1 ILE 48 HB 0.07 -0.12 -0.09 -0.04 1.89 1.71 1himJ1 ILE 48 HG12 -0.07 0.09 -0.65 -0.04 1.49 0.81 1himJ1 ILE 48 HG13 -0.07 -0.01 -0.69 -0.04 1.21 0.40 1himJ1 ILE 48 HG23 0.15 -0.03 -0.47 -0.04 0.93 0.54 1himJ1 ILE 48 HD13 -0.07 0.01 -0.45 -0.04 0.88 0.33 1himJ1 TYR 49 H -0.53 0.50 0.15 -0.55 8.29 7.86 1himJ1 TYR 49 HA -0.15 0.17 1.03 -0.75 4.56 4.85 1himJ1 TYR 49 HB2 -0.57 -0.08 0.12 -0.04 3.06 2.49 1himJ1 TYR 49 HB3 -0.33 0.00 0.01 -0.04 2.98 2.62 1himJ1 TYR 49 HD2 -1.15 -0.03 -0.16 -0.04 7.15 5.77 1himJ1 TYR 49 HE2 -0.76 -0.01 -0.11 -0.04 6.85 5.93 1himJ1 TRP 50 H 0.04 0.14 0.15 -0.55 7.97 7.76 1himJ1 TRP 50 HA 0.04 0.25 0.49 -0.75 4.62 4.63 1himJ1 TRP 50 HB2 0.01 0.01 0.11 -0.04 3.23 3.32 1himJ1 TRP 50 HB3 0.06 -0.01 0.25 -0.04 3.23 3.49 1himJ1 TRP 50 HD1 -0.24 0.05 0.08 -0.04 7.22 7.07 1himJ1 TRP 50 HE1 -0.51 0.01 -0.02 -0.04 10.20 9.63 1himJ1 TRP 50 HE3 0.10 0.00 -0.01 -0.04 7.59 7.63 1himJ1 TRP 50 HZ2 -0.09 -0.00 -0.02 -0.04 7.44 7.28 1himJ1 TRP 50 HZ3 0.13 0.01 -0.02 -0.04 7.13 7.22 1himJ1 TRP 50 HH2 0.03 0.00 -0.02 -0.04 7.19 7.16 1himJ1 ALA 51 H 0.12 0.47 -0.19 -0.55 8.40 8.26 1himJ1 ALA 51 HA 0.17 -0.02 0.06 -0.75 4.34 3.80 1himJ1 ALA 51 HB3 0.28 0.02 -0.11 -0.04 1.41 1.55 1himJ1 SER 52 H 0.13 0.44 -0.34 -0.55 8.46 8.14 1himJ1 SER 52 HA 0.07 0.15 0.86 -0.75 4.49 4.82 1himJ1 SER 52 HB2 0.06 -0.08 0.16 -0.04 3.95 4.05 1himJ1 SER 52 HB3 0.12 0.08 -0.07 -0.04 3.93 4.01 1himJ1 THR 53 H -0.12 0.58 0.10 -0.55 8.28 8.30 1himJ1 THR 53 HA -0.14 0.07 0.84 -0.75 4.39 4.40 1himJ1 THR 53 HB -0.90 -0.02 0.04 -0.04 4.32 3.41 1himJ1 THR 53 HG23 -0.37 0.01 -0.07 -0.04 1.22 0.75 1himJ1 ARG 54 H -0.12 0.15 0.19 -0.55 8.46 8.13 1himJ1 ARG 54 HA -0.11 0.19 0.67 -0.75 4.34 4.33 1himJ1 ARG 54 HB2 -0.04 0.01 0.04 -0.04 1.90 1.88 1himJ1 ARG 54 HB3 -0.04 -0.07 0.16 -0.04 1.80 1.81 1himJ1 ARG 54 HG2 -0.02 0.11 -0.06 -0.04 1.67 1.66 1himJ1 ARG 54 HG3 0.00 -0.03 -0.11 -0.04 1.67 1.50 1himJ1 ARG 54 HD2 0.01 -0.09 -0.05 -0.04 3.22 3.05 1himJ1 ARG 54 HD3 0.04 -0.05 -0.45 -0.04 3.22 2.72 1himJ1 GLU 55 H -0.07 0.63 0.25 -0.55 8.60 8.86 1himJ1 GLU 55 HA 0.09 0.01 0.44 -0.75 4.29 4.07 1himJ1 GLU 55 HB2 -0.03 0.16 -0.02 -0.04 2.09 2.16 1himJ1 GLU 55 HB3 -0.01 0.13 -0.15 -0.04 1.99 1.91 1himJ1 GLU 55 HG2 0.17 -0.06 -0.13 -0.04 2.34 2.27 1himJ1 GLU 55 HG3 0.01 0.01 -0.14 -0.04 2.34 2.18 1himJ1 SER 56 H 0.02 0.09 0.12 -0.55 8.46 8.15 1himJ1 SER 56 HA 0.01 0.06 0.57 -0.75 4.49 4.38 1himJ1 SER 56 HB2 0.00 0.02 0.01 -0.04 3.95 3.94 1himJ1 SER 56 HB3 0.01 0.01 0.11 -0.04 3.93 4.02 1himJ1 GLY 57 H 0.00 0.15 0.16 -0.55 8.43 8.19 1himJ1 GLY 57 HA2 0.00 -0.03 0.26 -0.51 4.01 3.74 1himJ1 GLY 57 HA3 -0.00 0.12 0.49 -0.51 4.01 4.10 1himJ1 VAL 58 H -0.01 0.38 -0.21 -0.55 8.24 7.85 1himJ1 VAL 58 HA -0.05 0.13 0.73 -0.75 4.13 4.19 1himJ1 VAL 58 HB -0.06 0.11 0.06 -0.04 2.12 2.20 1himJ1 VAL 58 HG13 -0.21 0.01 -0.03 -0.04 0.97 0.70 1himJ1 VAL 58 HG23 -0.11 0.00 -0.08 -0.04 0.95 0.73 1himJ1 PRO 59 HA 0.08 0.05 0.60 -0.51 4.44 4.65 1himJ1 PRO 59 HB2 0.33 -0.06 0.02 -0.04 2.28 2.54 1himJ1 PRO 59 HB3 0.12 0.00 0.08 -0.04 2.02 2.17 1himJ1 PRO 59 HG2 0.21 0.01 0.05 -0.04 2.03 2.27 1himJ1 PRO 59 HG3 0.09 0.09 0.02 -0.04 2.03 2.18 1himJ1 PRO 59 HD2 0.10 0.07 0.20 -0.04 3.68 4.01 1himJ1 PRO 59 HD3 0.01 0.31 0.31 -0.04 3.65 4.24 1himJ1 ASP 60 H 0.05 0.13 0.17 -0.55 8.40 8.21 1himJ1 ASP 60 HA 0.04 0.17 0.36 -0.75 4.63 4.45 1himJ1 ASP 60 HB2 0.02 -0.06 0.14 -0.04 2.71 2.77 1himJ1 ASP 60 HB3 0.00 0.02 -0.09 -0.04 2.70 2.59 1himJ1 ARG 61 H 0.02 0.03 -0.38 -0.55 8.46 7.58 1himJ1 ARG 61 HA -0.09 0.08 0.49 -0.75 4.34 4.07 1himJ1 ARG 61 HB2 -0.20 -0.20 0.11 -0.04 1.90 1.57 1himJ1 ARG 61 HB3 -0.10 -0.00 0.05 -0.04 1.80 1.71 1himJ1 ARG 61 HG2 -0.17 -0.01 -0.07 -0.04 1.67 1.37 1himJ1 ARG 61 HG3 -0.78 0.03 -0.26 -0.04 1.67 0.61 1himJ1 ARG 61 HD2 -0.34 -0.07 -0.01 -0.04 3.22 2.77 1himJ1 ARG 61 HD3 -0.18 0.30 0.06 -0.04 3.22 3.36 1himJ1 PHE 62 H 0.15 0.41 -0.31 -0.55 8.34 8.04 1himJ1 PHE 62 HA -0.10 0.20 0.79 -0.75 4.62 4.76 1himJ1 PHE 62 HB2 -0.04 0.25 0.13 -0.04 3.15 3.45 1himJ1 PHE 62 HB3 -0.07 -0.03 -0.04 -0.04 3.06 2.88 1himJ1 PHE 62 HD2 -0.04 0.06 -0.01 -0.04 7.28 7.25 1himJ1 PHE 62 HE2 0.09 -0.02 -0.07 -0.04 7.38 7.35 1himJ1 PHE 62 HZ 0.14 -0.02 -0.09 -0.04 7.32 7.31 1himJ1 THR 63 H -0.05 0.52 0.36 -0.55 8.28 8.55 1himJ1 THR 63 HA -0.01 0.14 0.46 -0.75 4.39 4.22 1himJ1 THR 63 HB -0.06 -0.03 -0.02 -0.04 4.32 4.16 1himJ1 THR 63 HG23 -0.03 -0.02 -0.15 -0.04 1.22 0.98 1himJ1 GLY 64 H -0.02 0.32 0.17 -0.55 8.43 8.35 1himJ1 GLY 64 HA2 -0.13 0.20 0.96 -0.51 4.01 4.54 1himJ1 GLY 64 HA3 -0.03 0.11 0.44 -0.51 4.01 4.01 1himJ1 SER 65 H 0.08 0.51 0.30 -0.55 8.46 8.81 1himJ1 SER 65 HA 0.11 0.19 0.84 -0.75 4.49 4.87 1himJ1 SER 65 HB2 0.03 0.02 -0.05 -0.04 3.95 3.91 1himJ1 SER 65 HB3 0.06 -0.02 0.00 -0.04 3.93 3.93 1himJ1 GLY 66 H 0.08 0.08 0.14 -0.55 8.43 8.18 1himJ1 GLY 66 HA2 -0.02 -0.04 0.45 -0.51 4.01 3.89 1himJ1 GLY 66 HA3 0.01 0.32 0.96 -0.51 4.01 4.79 1himJ1 SER 67 H -0.22 0.34 0.26 -0.55 8.46 8.30 1himJ1 SER 67 HA 0.15 0.09 0.33 -0.75 4.49 4.31 1himJ1 SER 67 HB2 0.05 0.11 -0.22 -0.04 3.95 3.86 1himJ1 SER 67 HB3 -0.05 -0.00 -0.04 -0.04 3.93 3.79 1himJ1 GLY 68 H 0.07 0.14 0.05 -0.55 8.43 8.15 1himJ1 GLY 68 HA2 -0.01 -0.03 0.42 -0.51 4.01 3.88 1himJ1 GLY 68 HA3 -0.11 0.13 0.68 -0.51 4.01 4.20 1himJ1 THR 69 H -0.22 0.22 0.26 -0.55 8.28 7.99 1himJ1 THR 69 HA 0.07 0.11 0.68 -0.75 4.39 4.50 1himJ1 THR 69 HB -0.07 0.02 0.09 -0.04 4.32 4.32 1himJ1 THR 69 HG23 0.02 0.12 0.03 -0.04 1.22 1.34 1himJ1 ASP 70 H -0.44 0.22 0.12 -0.55 8.40 7.75 1himJ1 ASP 70 HA -0.11 0.27 1.07 -0.75 4.63 5.11 1himJ1 ASP 70 HB2 -0.15 -0.05 0.21 -0.04 2.71 2.67 1himJ1 ASP 70 HB3 -0.06 0.06 -0.05 -0.04 2.70 2.60 1himJ1 PHE 71 H 0.16 0.59 0.38 -0.55 8.34 8.92 1himJ1 PHE 71 HA 0.16 0.27 0.96 -0.75 4.62 5.25 1himJ1 PHE 71 HB2 0.19 -0.02 -0.02 -0.04 3.15 3.25 1himJ1 PHE 71 HB3 0.33 0.11 -0.04 -0.04 3.06 3.41 1himJ1 PHE 71 HD2 0.10 0.19 -0.33 -0.04 7.28 7.20 1himJ1 PHE 71 HE2 0.07 -0.00 -0.27 -0.04 7.38 7.14 1himJ1 PHE 71 HZ 0.05 -0.03 -0.26 -0.04 7.32 7.04 1himJ1 THR 72 H 0.29 0.43 0.15 -0.55 8.28 8.60 1himJ1 THR 72 HA 0.28 0.20 1.11 -0.75 4.39 5.22 1himJ1 THR 72 HB 0.02 0.13 -0.03 -0.04 4.32 4.40 1himJ1 THR 72 HG23 0.08 -0.02 -0.21 -0.04 1.22 1.03 1himJ1 LEU 73 H -0.29 0.22 0.13 -0.55 8.37 7.89 1himJ1 LEU 73 HA -0.60 0.27 1.07 -0.75 4.35 4.34 1himJ1 LEU 73 HB2 -2.64 -0.05 0.03 -0.04 1.64 -1.07 1himJ1 LEU 73 HB3 -0.79 -0.09 0.03 -0.04 1.64 0.76 1himJ1 LEU 73 HG -0.38 -0.00 -0.22 -0.04 1.64 1.00 1himJ1 LEU 73 HD13 -0.42 0.09 0.07 -0.04 0.93 0.63 1himJ1 LEU 73 HD23 -0.25 -0.02 -0.12 -0.04 0.89 0.46 1himJ1 THR 74 H -0.23 0.59 0.33 -0.55 8.28 8.42 1himJ1 THR 74 HA -0.16 0.32 0.99 -0.75 4.39 4.78 1himJ1 THR 74 HB -0.10 -0.07 0.02 -0.04 4.32 4.13 1himJ1 THR 74 HG23 -0.09 0.01 -0.09 -0.04 1.22 1.01 1himJ1 ILE 75 H -0.18 0.51 0.16 -0.55 8.25 8.18 1himJ1 ILE 75 HA -0.36 0.56 1.00 -0.75 4.18 4.62 1himJ1 ILE 75 HB -0.26 -0.07 0.09 -0.04 1.89 1.61 1himJ1 ILE 75 HG12 -0.63 0.07 -0.12 -0.04 1.49 0.77 1himJ1 ILE 75 HG13 -0.34 -0.06 -0.39 -0.04 1.21 0.38 1himJ1 ILE 75 HG23 -0.51 -0.05 -0.26 -0.04 0.93 0.08 1himJ1 ILE 75 HD13 -0.35 -0.01 -0.09 -0.04 0.88 0.39 1himJ1 SER 76 H -0.18 0.49 0.12 -0.55 8.46 8.34 1himJ1 SER 76 HA -0.10 -0.01 0.54 -0.75 4.49 4.17 1himJ1 SER 76 HB2 -0.10 -0.07 0.10 -0.04 3.95 3.83 1himJ1 SER 76 HB3 -0.07 -0.00 -0.02 -0.04 3.93 3.79 1himJ1 SER 77 H -0.16 0.14 -0.27 -0.55 8.46 7.63 1himJ1 SER 77 HA -0.07 0.29 0.46 -0.75 4.49 4.41 1himJ1 SER 77 HB2 -0.06 0.01 -0.15 -0.04 3.95 3.71 1himJ1 SER 77 HB3 -0.08 -0.10 0.09 -0.04 3.93 3.80 1himJ1 VAL 78 H -0.09 0.55 0.02 -0.55 8.24 8.17 1himJ1 VAL 78 HA -0.14 0.03 0.58 -0.75 4.13 3.85 1himJ1 VAL 78 HB -0.11 0.05 0.02 -0.04 2.12 2.03 1himJ1 VAL 78 HG13 -0.05 0.02 0.00 -0.04 0.97 0.90 1himJ1 VAL 78 HG23 -0.02 -0.03 -0.23 -0.04 0.95 0.63 1himJ1 GLN 79 H -0.04 0.12 0.20 -0.55 8.47 8.21 1himJ1 GLN 79 HA -0.01 0.19 0.78 -0.75 4.36 4.57 1himJ1 GLN 79 HB2 0.01 -0.07 0.11 -0.04 2.15 2.16 1himJ1 GLN 79 HB3 0.01 -0.06 0.19 -0.04 2.02 2.12 1himJ1 GLN 79 HG2 -0.05 0.16 -0.34 -0.04 2.40 2.13 1himJ1 GLN 79 HG3 -0.01 0.01 -0.01 -0.04 2.39 2.34 1himJ1 GLN 79 HE21 -0.02 0.00 -0.06 -0.04 6.97 6.85 1himJ1 GLN 79 HE22 -0.04 0.04 -0.22 -0.04 7.69 7.42 1himJ1 ALA 80 H 0.01 0.18 0.10 -0.55 8.40 8.15 1himJ1 ALA 80 HA 0.03 0.20 0.54 -0.75 4.34 4.35 1himJ1 ALA 80 HB3 0.01 0.03 0.05 -0.04 1.41 1.46 1himJ1 GLU 81 H 0.04 -0.01 -0.16 -0.55 8.60 7.93 1himJ1 GLU 81 HA 0.05 0.14 0.57 -0.75 4.29 4.30 1himJ1 GLU 81 HB2 0.10 -0.05 0.06 -0.04 2.09 2.16 1himJ1 GLU 81 HB3 0.07 0.08 0.06 -0.04 1.99 2.16 1himJ1 GLU 81 HG2 0.04 0.06 0.04 -0.04 2.34 2.45 1himJ1 GLU 81 HG3 0.04 -0.08 0.06 -0.04 2.34 2.32 1himJ1 ASP 82 H 0.10 -0.06 -0.33 -0.55 8.40 7.56 1himJ1 ASP 82 HA 0.29 0.07 -0.06 -0.75 4.63 4.17 1himJ1 ASP 82 HB2 0.06 0.26 0.07 -0.04 2.71 3.07 1himJ1 ASP 82 HB3 0.15 0.01 0.10 -0.04 2.70 2.93 1himJ1 LEU 83 H 0.10 0.38 -0.82 -0.55 8.37 7.48 1himJ1 LEU 83 HA 0.14 0.03 0.66 -0.75 4.35 4.43 1himJ1 LEU 83 HB2 0.06 0.11 0.07 -0.04 1.64 1.84 1himJ1 LEU 83 HB3 0.06 0.00 0.04 -0.04 1.64 1.71 1himJ1 LEU 83 HG 0.08 0.16 -0.13 -0.04 1.64 1.71 1himJ1 LEU 83 HD13 0.05 -0.03 -0.25 -0.04 0.93 0.66 1himJ1 LEU 83 HD23 0.04 -0.03 -0.03 -0.04 0.89 0.83 1himJ1 ALA 84 H 0.20 0.33 0.35 -0.55 8.40 8.73 1himJ1 ALA 84 HA 0.02 0.06 0.31 -0.75 4.34 3.98 1himJ1 ALA 84 HB3 -0.13 0.08 -0.12 -0.04 1.41 1.20 1himJ1 VAL 85 H -0.06 0.42 0.28 -0.55 8.24 8.33 1himJ1 VAL 85 HA 0.04 0.31 1.07 -0.75 4.13 4.80 1himJ1 VAL 85 HB -0.15 -0.01 0.09 -0.04 2.12 2.01 1himJ1 VAL 85 HG13 -0.41 0.02 -0.19 -0.04 0.97 0.35 1himJ1 VAL 85 HG23 -0.02 -0.00 0.00 -0.04 0.95 0.89 1himJ1 TYR 86 H 0.16 0.61 0.33 -0.55 8.29 8.83 1himJ1 TYR 86 HA 0.20 0.33 0.92 -0.75 4.56 5.25 1himJ1 TYR 86 HB2 0.15 -0.00 0.16 -0.04 3.06 3.33 1himJ1 TYR 86 HB3 0.32 -0.03 -0.03 -0.04 2.98 3.20 1himJ1 TYR 86 HD2 0.11 0.05 -0.12 -0.04 7.15 7.14 1himJ1 TYR 86 HE2 0.16 0.06 -0.10 -0.04 6.85 6.94 1himJ1 TYR 87 H 0.49 0.51 0.26 -0.55 8.29 9.00 1himJ1 TYR 87 HA 0.21 0.12 1.16 -0.75 4.56 5.30 1himJ1 TYR 87 HB2 0.30 -0.04 -0.03 -0.04 3.06 3.25 1himJ1 TYR 87 HB3 0.21 0.07 0.07 -0.04 2.98 3.29 1himJ1 TYR 87 HD2 0.12 0.07 -0.20 -0.04 7.15 7.10 1himJ1 TYR 87 HE2 0.01 0.05 -0.19 -0.04 6.85 6.69 1himJ1 CYS 88 H 0.06 0.01 0.17 -0.55 8.50 8.20 1himJ1 CYS 88 HA -0.57 0.36 1.03 -0.75 4.58 4.65 1himJ1 CYS 88 HB2 -0.81 0.02 0.03 -0.04 2.97 2.16 1himJ1 CYS 88 HB3 -1.49 0.02 -0.06 -0.04 2.97 1.40 1himJ1 GLN 89 H -0.37 0.34 0.29 -0.55 8.47 8.19 1himJ1 GLN 89 HA -0.35 0.23 0.88 -0.75 4.36 4.36 1himJ1 GLN 89 HB2 -0.52 0.04 -0.25 -0.04 2.15 1.39 1himJ1 GLN 89 HB3 -0.09 -0.08 -0.06 -0.04 2.02 1.75 1himJ1 GLN 89 HG2 -0.57 0.19 -0.11 -0.04 2.40 1.86 1himJ1 GLN 89 HG3 -1.81 -0.03 -0.17 -0.04 2.39 0.34 1himJ1 GLN 89 HE21 -0.07 -0.06 -0.09 -0.04 6.97 6.71 1himJ1 GLN 89 HE22 -0.27 0.03 -0.09 -0.04 7.69 7.32 1himJ1 ASN 90 H -0.24 0.83 0.32 -0.55 8.53 8.89 1himJ1 ASN 90 HA -0.07 0.08 0.74 -0.75 4.76 4.75 1himJ1 ASN 90 HB2 -0.05 0.04 0.18 -0.04 2.88 3.01 1himJ1 ASN 90 HB3 -0.09 -0.40 0.46 -0.04 2.79 2.72 1himJ1 ASN 90 HD21 0.02 0.15 0.15 -0.04 7.03 7.30 1himJ1 ASN 90 HD22 -0.00 0.01 0.18 -0.04 7.74 7.88 1himJ1 ASP 91 H 0.02 0.74 0.28 -0.55 8.40 8.89 1himJ1 ASP 91 HA -0.00 0.16 0.75 -0.75 4.63 4.78 1himJ1 ASP 91 HB2 -0.03 -0.03 -0.15 -0.04 2.71 2.46 1himJ1 ASP 91 HB3 0.07 -0.03 -0.09 -0.04 2.70 2.61 1himJ1 TYR 92 H 0.15 0.01 -0.02 -0.55 8.29 7.89 1himJ1 TYR 92 HA 0.10 0.14 0.73 -0.75 4.56 4.78 1himJ1 TYR 92 HB2 0.04 -0.05 0.19 -0.04 3.06 3.20 1himJ1 TYR 92 HB3 0.01 0.02 0.18 -0.04 2.98 3.14 1himJ1 TYR 92 HD2 -0.21 0.02 0.01 -0.04 7.15 6.93 1himJ1 TYR 92 HE2 -0.14 -0.08 -0.03 -0.04 6.85 6.56 1himJ1 SER 93 H -0.04 0.21 0.06 -0.55 8.46 8.14 1himJ1 SER 93 HA -0.29 0.11 0.78 -0.75 4.49 4.34 1himJ1 SER 93 HB2 -0.06 0.13 -0.12 -0.04 3.95 3.86 1himJ1 SER 93 HB3 -0.17 0.01 0.03 -0.04 3.93 3.75 1himJ1 ASN 94 H -0.08 0.06 0.05 -0.55 8.53 8.01 1himJ1 ASN 94 HA -0.03 0.04 0.10 -0.75 4.76 4.11 1himJ1 ASN 94 HB2 -0.04 -0.02 0.09 -0.04 2.88 2.88 1himJ1 ASN 94 HB3 -0.02 0.04 0.05 -0.04 2.79 2.82 1himJ1 ASN 94 HD21 -0.02 0.00 -0.02 -0.04 7.03 6.95 1himJ1 ASN 94 HD22 -0.02 0.01 -0.00 -0.04 7.74 7.69 1himJ1 PRO 95 HA -0.00 -0.08 0.40 -0.51 4.44 4.25 1himJ1 PRO 95 HB2 0.01 0.05 -0.02 -0.04 2.28 2.29 1himJ1 PRO 95 HB3 0.02 0.02 0.12 -0.04 2.02 2.14 1himJ1 PRO 95 HG2 0.01 0.03 0.09 -0.04 2.03 2.12 1himJ1 PRO 95 HG3 0.00 -0.04 0.09 -0.04 2.03 2.05 1himJ1 PRO 95 HD2 0.00 0.17 0.43 -0.04 3.68 4.24 1himJ1 PRO 95 HD3 -0.00 0.07 -0.09 -0.04 3.65 3.58 1himJ1 LEU 96 H 0.01 0.07 0.15 -0.55 8.37 8.06 1himJ1 LEU 96 HA -0.03 0.20 0.78 -0.75 4.35 4.54 1himJ1 LEU 96 HB2 0.03 -0.06 0.17 -0.04 1.64 1.74 1himJ1 LEU 96 HB3 -0.05 0.07 0.07 -0.04 1.64 1.69 1himJ1 LEU 96 HG -0.00 -0.10 -0.05 -0.04 1.64 1.44 1himJ1 LEU 96 HD13 -0.00 0.00 -0.02 -0.04 0.93 0.87 1himJ1 LEU 96 HD23 -0.02 0.10 -0.16 -0.04 0.89 0.77 1himJ1 THR 97 H -0.09 0.20 0.27 -0.55 8.28 8.11 1himJ1 THR 97 HA 0.10 0.23 1.03 -0.75 4.39 4.99 1himJ1 THR 97 HB 0.03 0.02 0.08 -0.04 4.32 4.41 1himJ1 THR 97 HG23 0.02 0.08 -0.24 -0.04 1.22 1.04 1himJ1 PHE 98 H 0.26 0.21 0.20 -0.55 8.34 8.45 1himJ1 PHE 98 HA -0.03 0.17 1.06 -0.75 4.62 5.07 1himJ1 PHE 98 HB2 -0.09 -0.03 0.15 -0.04 3.15 3.13 1himJ1 PHE 98 HB3 -0.13 0.16 0.14 -0.04 3.06 3.19 1himJ1 PHE 98 HD2 -0.20 0.00 -0.10 -0.04 7.28 6.94 1himJ1 PHE 98 HE2 -0.39 -0.01 -0.14 -0.04 7.38 6.80 1himJ1 PHE 98 HZ -0.23 -0.01 -0.11 -0.04 7.32 6.92 1himJ1 GLY 99 H 0.12 0.57 0.27 -0.55 8.43 8.84 1himJ1 GLY 99 HA2 0.10 0.29 0.64 -0.51 4.01 4.53 1himJ1 GLY 99 HA3 0.11 -0.13 0.33 -0.51 4.01 3.81 1himJ1 GLY 100 H 0.13 0.08 0.17 -0.55 8.43 8.26 1himJ1 GLY 100 HA2 0.19 0.14 0.48 -0.51 4.01 4.31 1himJ1 GLY 100 HA3 0.11 0.02 0.38 -0.51 4.01 4.00 1himJ1 GLY 101 H 0.16 -0.11 -0.30 -0.55 8.43 7.63 1himJ1 GLY 101 HA2 -0.26 0.16 0.26 -0.51 4.01 3.66 1himJ1 GLY 101 HA3 -0.35 0.13 0.55 -0.51 4.01 3.82 1himJ1 THR 102 H 0.04 0.38 0.27 -0.55 8.28 8.42 1himJ1 THR 102 HA 0.06 0.24 0.67 -0.75 4.39 4.60 1himJ1 THR 102 HB 0.16 -0.11 0.08 -0.04 4.32 4.41 1himJ1 THR 102 HG23 0.06 0.05 -0.22 -0.04 1.22 1.07 1himJ1 LYS 103 H 0.04 0.54 0.12 -0.55 8.42 8.57 1himJ1 LYS 103 HA 0.09 0.19 1.08 -0.75 4.32 4.93 1himJ1 LYS 103 HB2 0.02 0.01 0.00 -0.04 1.87 1.85 1himJ1 LYS 103 HB3 0.04 -0.01 0.22 -0.04 1.79 1.99 1himJ1 LYS 103 HG2 0.07 0.08 -0.29 -0.04 1.46 1.28 1himJ1 LYS 103 HG3 0.05 -0.01 -0.06 -0.04 1.46 1.40 1himJ1 LYS 103 HD2 0.03 0.01 -0.03 -0.04 1.69 1.66 1himJ1 LYS 103 HD3 0.05 -0.06 -0.07 -0.04 1.68 1.56 1himJ1 LYS 103 HE2 0.07 0.07 -0.06 -0.04 2.99 3.04 1himJ1 LYS 103 HE3 0.05 -0.00 -0.04 -0.04 2.99 2.96 1himJ1 LEU 104 H 0.16 0.51 0.28 -0.55 8.37 8.76 1himJ1 LEU 104 HA 0.07 0.24 1.00 -0.75 4.35 4.90 1himJ1 LEU 104 HB2 0.16 -0.07 0.29 -0.04 1.64 1.98 1himJ1 LEU 104 HB3 0.07 -0.02 0.02 -0.04 1.64 1.66 1himJ1 LEU 104 HG 0.15 0.05 0.00 -0.04 1.64 1.80 1himJ1 LEU 104 HD13 -0.04 0.08 -0.03 -0.04 0.93 0.91 1himJ1 LEU 104 HD23 -0.02 -0.01 -0.16 -0.04 0.89 0.65 1himJ1 GLU 105 H 0.08 0.64 0.41 -0.55 8.60 9.19 1himJ1 GLU 105 HA 0.10 0.12 0.74 -0.75 4.29 4.49 1himJ1 GLU 105 HB2 0.14 -0.02 0.06 -0.04 2.09 2.23 1himJ1 GLU 105 HB3 0.21 0.03 0.09 -0.04 1.99 2.29 1himJ1 GLU 105 HG2 0.11 0.05 -0.51 -0.04 2.34 1.95 1himJ1 GLU 105 HG3 0.11 -0.03 -0.11 -0.04 2.34 2.27 1himJ1 LEU 106 H 0.08 0.14 0.11 -0.55 8.37 8.16 1himJ1 LEU 106 HA 0.05 0.21 0.75 -0.75 4.35 4.60 1himJ1 LEU 106 HB2 0.03 -0.04 0.06 -0.04 1.64 1.64 1himJ1 LEU 106 HB3 0.01 0.02 0.08 -0.04 1.64 1.70 1himJ1 LEU 106 HG -0.01 0.13 0.02 -0.04 1.64 1.74 1himJ1 LEU 106 HD13 0.00 -0.02 -0.10 -0.04 0.93 0.78 1himJ1 LEU 106 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.80 1himJ1 LYS 107 H 0.03 0.63 0.31 -0.55 8.42 8.84 1himJ1 LYS 107 HA 0.15 0.03 0.59 -0.75 4.32 4.33 1himJ1 LYS 107 HB2 0.07 -0.02 -0.10 -0.04 1.87 1.78 1himJ1 LYS 107 HB3 0.01 -0.05 0.01 -0.04 1.79 1.72 1himJ1 LYS 107 HG2 -0.01 0.03 -0.19 -0.04 1.46 1.26 1himJ1 LYS 107 HG3 0.10 -0.02 0.06 -0.04 1.46 1.56 1himJ1 LYS 107 HD2 0.03 -0.03 -0.10 -0.04 1.69 1.55 1himJ1 LYS 107 HD3 0.03 -0.01 -0.05 -0.04 1.68 1.61 1himJ1 LYS 107 HE2 0.08 -0.01 -0.01 -0.04 2.99 3.02 1himJ1 LYS 107 HE3 0.09 -0.02 -0.04 -0.04 2.99 2.98 1himJ1 ARG 108 H -0.33 0.24 0.19 -0.55 8.46 8.00 1himJ1 ARG 108 HA -0.23 0.07 0.64 -0.75 4.34 4.07 1himJ1 ARG 108 HB2 -0.42 0.07 -0.51 -0.04 1.90 1.00 1himJ1 ARG 108 HB3 -1.68 -0.01 -0.06 -0.04 1.80 0.01 1himJ1 ARG 108 HG2 -0.26 -0.19 0.13 -0.04 1.67 1.30 1himJ1 ARG 108 HG3 -0.22 0.01 -0.03 -0.04 1.67 1.39 1himJ1 ARG 108 HD2 -0.14 0.04 -0.11 -0.04 3.22 2.97 1himJ1 ARG 108 HD3 -0.63 -0.06 -0.12 -0.04 3.22 2.37 1himJ1 ALA 109 H -0.17 0.12 0.11 -0.55 8.40 7.92 1himJ1 ALA 109 HA -0.02 0.08 0.73 -0.75 4.34 4.38 1himJ1 ALA 109 HB3 -0.02 0.00 0.09 -0.04 1.41 1.44 1himJ1 ASP 110 H 0.10 0.04 0.13 -0.55 8.40 8.13 1himJ1 ASP 110 HA 0.39 0.13 0.29 -0.75 4.63 4.68 1himJ1 ASP 110 HB2 0.13 -0.06 0.06 -0.04 2.71 2.79 1himJ1 ASP 110 HB3 0.22 0.04 0.02 -0.04 2.70 2.93 1himJ1 ALA 111 H 0.30 0.70 0.38 -0.55 8.40 9.23 1himJ1 ALA 111 HA 0.10 0.05 0.59 -0.75 4.34 4.33 1himJ1 ALA 111 HB3 0.12 0.02 0.00 -0.04 1.41 1.52 1himJ1 ALA 112 H 0.06 0.18 0.14 -0.55 8.40 8.23 1himJ1 ALA 112 HA -0.18 0.12 0.81 -0.75 4.34 4.34 1himJ1 ALA 112 HB3 0.03 -0.01 0.01 -0.04 1.41 1.40 1himJ1 PRO 113 HA 0.15 0.32 0.09 -0.51 4.44 4.49 1himJ1 PRO 113 HB2 0.05 -0.03 -0.31 -0.04 2.28 1.96 1himJ1 PRO 113 HB3 0.09 0.03 -0.19 -0.04 2.02 1.92 1himJ1 PRO 113 HG2 -0.08 -0.02 -0.03 -0.04 2.03 1.85 1himJ1 PRO 113 HG3 -0.25 0.03 -0.07 -0.04 2.03 1.70 1himJ1 PRO 113 HD2 -0.16 0.01 0.13 -0.04 3.68 3.62 1himJ1 PRO 113 HD3 -0.53 0.16 0.12 -0.04 3.65 3.36 1himJ1 THR 114 H 0.09 0.53 0.15 -0.55 8.28 8.50 1himJ1 THR 114 HA 0.04 0.09 0.78 -0.75 4.39 4.55 1himJ1 THR 114 HB 0.06 -0.08 0.17 -0.04 4.32 4.43 1himJ1 THR 114 HG23 0.04 -0.01 -0.04 -0.04 1.22 1.17 1himJ1 VAL 115 H 0.03 0.18 0.04 -0.55 8.24 7.94 1himJ1 VAL 115 HA 0.07 0.22 0.88 -0.75 4.13 4.55 1himJ1 VAL 115 HB -0.01 -0.01 -0.01 -0.04 2.12 2.05 1himJ1 VAL 115 HG13 -0.03 -0.01 -0.16 -0.04 0.97 0.73 1himJ1 VAL 115 HG23 -0.02 0.02 -0.13 -0.04 0.95 0.78 1himJ1 SER 116 H 0.14 0.48 0.24 -0.55 8.46 8.77 1himJ1 SER 116 HA 0.03 0.11 0.85 -0.75 4.49 4.73 1himJ1 SER 116 HB2 0.45 -0.09 0.10 -0.04 3.95 4.36 1himJ1 SER 116 HB3 0.11 0.03 -0.00 -0.04 3.93 4.02 1himJ1 ILE 117 H -0.01 0.13 0.13 -0.55 8.25 7.95 1himJ1 ILE 117 HA 0.21 0.20 0.93 -0.75 4.18 4.77 1himJ1 ILE 117 HB 0.08 -0.05 -0.05 -0.04 1.89 1.83 1himJ1 ILE 117 HG12 0.54 0.01 -0.31 -0.04 1.49 1.69 1himJ1 ILE 117 HG13 0.40 0.07 -0.06 -0.04 1.21 1.59 1himJ1 ILE 117 HG23 0.13 0.00 -0.18 -0.04 0.93 0.84 1himJ1 ILE 117 HD13 0.30 -0.03 -0.32 -0.04 0.88 0.78 1himJ1 PHE 118 H 0.35 0.57 0.34 -0.55 8.34 9.04 1himJ1 PHE 118 HA -0.07 0.16 0.88 -0.75 4.62 4.84 1himJ1 PHE 118 HB2 -0.02 -0.10 0.11 -0.04 3.15 3.10 1himJ1 PHE 118 HB3 -0.04 0.07 0.08 -0.04 3.06 3.13 1himJ1 PHE 118 HD2 0.05 0.02 -0.17 -0.04 7.28 7.14 1himJ1 PHE 118 HE2 0.24 -0.02 -0.08 -0.04 7.38 7.48 1himJ1 PHE 118 HZ 0.13 -0.03 -0.06 -0.04 7.32 7.31 1himJ1 PRO 119 HA -0.26 0.10 0.66 -0.51 4.44 4.44 1himJ1 PRO 119 HB2 -0.24 0.03 0.02 -0.04 2.28 2.05 1himJ1 PRO 119 HB3 -0.37 0.05 0.11 -0.04 2.02 1.77 1himJ1 PRO 119 HG2 -0.56 0.04 0.05 -0.04 2.03 1.52 1himJ1 PRO 119 HG3 -2.40 0.02 -0.03 -0.04 2.03 -0.42 1himJ1 PRO 119 HD2 -0.21 0.09 0.18 -0.04 3.68 3.69 1himJ1 PRO 119 HD3 -0.41 0.17 0.05 -0.04 3.65 3.42 1himJ1 PRO 120 HA -0.15 0.16 0.71 -0.51 4.44 4.64 1himJ1 PRO 120 HB2 -0.36 -0.00 0.03 -0.04 2.28 1.91 1himJ1 PRO 120 HB3 -0.32 -0.06 0.08 -0.04 2.02 1.67 1himJ1 PRO 120 HG2 -1.38 0.02 -0.10 -0.04 2.03 0.52 1himJ1 PRO 120 HG3 -0.42 0.13 -0.43 -0.04 2.03 1.27 1himJ1 PRO 120 HD2 -0.09 0.08 0.15 -0.04 3.68 3.77 1himJ1 PRO 120 HD3 -0.02 0.12 0.03 -0.04 3.65 3.74 1himJ1 SER 121 H -0.09 0.09 0.16 -0.55 8.46 8.08 1himJ1 SER 121 HA -0.04 0.12 0.49 -0.75 4.49 4.31 1himJ1 SER 121 HB2 -0.04 -0.10 0.06 -0.04 3.95 3.83 1himJ1 SER 121 HB3 -0.04 0.12 0.12 -0.04 3.93 4.10 1himJ1 SER 122 H -0.02 0.17 0.15 -0.55 8.46 8.21 1himJ1 SER 122 HA -0.03 0.14 0.37 -0.75 4.49 4.22 1himJ1 SER 122 HB2 -0.01 0.07 0.14 -0.04 3.95 4.12 1himJ1 SER 122 HB3 -0.01 -0.08 0.17 -0.04 3.93 3.96 1himJ1 GLU 123 H -0.02 0.07 -0.11 -0.55 8.60 7.99 1himJ1 GLU 123 HA -0.02 0.09 0.25 -0.75 4.29 3.85 1himJ1 GLU 123 HB2 -0.03 -0.05 0.04 -0.04 2.09 2.01 1himJ1 GLU 123 HB3 -0.02 0.08 0.03 -0.04 1.99 2.04 1himJ1 GLU 123 HG2 -0.02 -0.08 0.11 -0.04 2.34 2.31 1himJ1 GLU 123 HG3 -0.02 0.01 0.04 -0.04 2.34 2.33 1himJ1 GLN 124 H -0.05 0.07 -0.32 -0.55 8.47 7.63 1himJ1 GLN 124 HA -0.05 0.02 0.38 -0.75 4.36 3.96 1himJ1 GLN 124 HB2 -0.07 -0.08 0.09 -0.04 2.15 2.04 1himJ1 GLN 124 HB3 -0.10 0.17 0.11 -0.04 2.02 2.16 1himJ1 GLN 124 HG2 -0.08 0.31 -0.33 -0.04 2.40 2.25 1himJ1 GLN 124 HG3 -0.06 -0.03 -0.00 -0.04 2.39 2.25 1himJ1 GLN 124 HE21 -0.09 0.02 -0.06 -0.04 6.97 6.81 1himJ1 GLN 124 HE22 -0.07 0.04 -0.09 -0.04 7.69 7.53 1himJ1 LEU 125 H -0.06 0.38 -0.06 -0.55 8.37 8.08 1himJ1 LEU 125 HA -0.05 0.08 0.30 -0.75 4.35 3.92 1himJ1 LEU 125 HB2 -0.04 0.16 0.19 -0.04 1.64 1.91 1himJ1 LEU 125 HB3 -0.01 -0.05 0.05 -0.04 1.64 1.58 1himJ1 LEU 125 HG -0.15 0.02 0.05 -0.04 1.64 1.52 1himJ1 LEU 125 HD13 -0.08 -0.01 -0.07 -0.04 0.93 0.73 1himJ1 LEU 125 HD23 -0.16 0.02 -0.10 -0.04 0.89 0.61 1himJ1 THR 126 H -0.02 0.34 -0.46 -0.55 8.28 7.60 1himJ1 THR 126 HA -0.01 0.06 0.55 -0.75 4.39 4.24 1himJ1 THR 126 HB -0.01 0.16 0.05 -0.04 4.32 4.48 1himJ1 THR 126 HG23 -0.01 -0.02 -0.02 -0.04 1.22 1.13 1himJ1 SER 127 H -0.02 0.34 0.07 -0.55 8.46 8.30 1himJ1 SER 127 HA -0.01 0.05 0.71 -0.75 4.49 4.49 1himJ1 SER 127 HB2 -0.03 -0.01 0.13 -0.04 3.95 4.00 1himJ1 SER 127 HB3 -0.02 -0.06 0.12 -0.04 3.93 3.93 1himJ1 GLY 128 H -0.02 0.37 -0.12 -0.55 8.43 8.11 1himJ1 GLY 128 HA2 -0.01 0.05 0.21 -0.51 4.01 3.74 1himJ1 GLY 128 HA3 -0.01 0.18 0.85 -0.51 4.01 4.52 1himJ1 GLY 129 H -0.04 0.29 0.02 -0.55 8.43 8.15 1himJ1 GLY 129 HA2 -0.04 0.07 0.96 -0.51 4.01 4.50 1himJ1 GLY 129 HA3 -0.05 0.03 0.20 -0.51 4.01 3.68 1himJ1 ALA 130 H -0.10 0.68 -0.04 -0.55 8.40 8.40 1himJ1 ALA 130 HA -0.24 0.11 0.76 -0.75 4.34 4.22 1himJ1 ALA 130 HB3 -0.40 0.01 -0.25 -0.04 1.41 0.73 1himJ1 SER 131 H -0.16 0.09 0.09 -0.55 8.46 7.93 1himJ1 SER 131 HA -0.19 0.25 0.99 -0.75 4.49 4.79 1himJ1 SER 131 HB2 -0.13 -0.04 0.02 -0.04 3.95 3.76 1himJ1 SER 131 HB3 -0.15 0.07 -0.09 -0.04 3.93 3.72 1himJ1 VAL 132 H -0.27 0.61 0.31 -0.55 8.24 8.35 1himJ1 VAL 132 HA 0.00 0.18 0.68 -0.75 4.13 4.24 1himJ1 VAL 132 HB -0.25 -0.04 0.13 -0.04 2.12 1.91 1himJ1 VAL 132 HG13 0.62 0.04 -0.09 -0.04 0.97 1.49 1himJ1 VAL 132 HG23 -0.12 -0.01 -0.11 -0.04 0.95 0.67 1himJ1 VAL 133 H 0.14 0.44 0.17 -0.55 8.24 8.44 1himJ1 VAL 133 HA 0.03 0.25 1.02 -0.75 4.13 4.68 1himJ1 VAL 133 HB -0.18 0.00 0.03 -0.04 2.12 1.94 1himJ1 VAL 133 HG13 -0.82 -0.01 -0.19 -0.04 0.97 -0.09 1himJ1 VAL 133 HG23 -0.18 -0.01 -0.21 -0.04 0.95 0.51 1himJ1 CYS 134 H 0.08 0.48 0.30 -0.55 8.50 8.81 1himJ1 CYS 134 HA 0.17 0.28 0.86 -0.75 4.58 5.14 1himJ1 CYS 134 HB2 0.12 -0.00 -0.16 -0.04 2.97 2.88 1himJ1 CYS 134 HB3 -0.01 -0.04 0.02 -0.04 2.97 2.90 1himJ1 PHE 135 H 0.31 0.60 0.28 -0.55 8.34 8.98 1himJ1 PHE 135 HA 0.07 0.18 0.97 -0.75 4.62 5.08 1himJ1 PHE 135 HB2 0.19 0.06 0.19 -0.04 3.15 3.55 1himJ1 PHE 135 HB3 0.09 -0.01 0.07 -0.04 3.06 3.16 1himJ1 PHE 135 HD2 0.06 0.07 0.00 -0.04 7.28 7.37 1himJ1 PHE 135 HE2 -0.40 -0.00 -0.07 -0.04 7.38 6.86 1himJ1 PHE 135 HZ -0.19 -0.01 -0.07 -0.04 7.32 7.01 1himJ1 LEU 136 H 0.23 0.68 0.12 -0.55 8.37 8.86 1himJ1 LEU 136 HA 0.13 0.22 0.92 -0.75 4.35 4.88 1himJ1 LEU 136 HB2 0.16 -0.06 0.14 -0.04 1.64 1.84 1himJ1 LEU 136 HB3 0.03 0.02 -0.01 -0.04 1.64 1.64 1himJ1 LEU 136 HG 0.00 0.01 -0.29 -0.04 1.64 1.32 1himJ1 LEU 136 HD13 0.01 -0.02 -0.41 -0.04 0.93 0.47 1himJ1 LEU 136 HD23 -0.10 0.00 -0.10 -0.04 0.89 0.65 1himJ1 ASN 137 H 0.16 0.47 0.06 -0.55 8.53 8.68 1himJ1 ASN 137 HA 0.14 0.03 0.86 -0.75 4.76 5.03 1himJ1 ASN 137 HB2 0.08 0.11 0.13 -0.04 2.88 3.15 1himJ1 ASN 137 HB3 0.03 0.01 0.08 -0.04 2.79 2.88 1himJ1 ASN 137 HD21 -0.19 -0.02 -0.03 -0.04 7.03 6.76 1himJ1 ASN 137 HD22 -0.00 0.06 -0.02 -0.04 7.74 7.73 1himJ1 ASN 138 H -0.00 0.13 0.25 -0.55 8.53 8.37 1himJ1 ASN 138 HA -0.07 0.14 0.31 -0.75 4.76 4.39 1himJ1 ASN 138 HB2 0.04 0.03 -0.24 -0.04 2.88 2.66 1himJ1 ASN 138 HB3 0.02 0.03 0.13 -0.04 2.79 2.93 1himJ1 ASN 138 HD21 -0.01 -0.01 -0.03 -0.04 7.03 6.94 1himJ1 ASN 138 HD22 0.02 0.01 -0.12 -0.04 7.74 7.60 1himJ1 PHE 139 H -0.39 0.23 -0.07 -0.55 8.34 7.56 1himJ1 PHE 139 HA 0.02 0.21 0.40 -0.75 4.62 4.49 1himJ1 PHE 139 HB2 -0.34 0.10 0.05 -0.04 3.15 2.92 1himJ1 PHE 139 HB3 -0.17 -0.09 -0.23 -0.04 3.06 2.53 1himJ1 PHE 139 HD2 0.11 0.16 -0.34 -0.04 7.28 7.18 1himJ1 PHE 139 HE2 0.10 0.09 -0.11 -0.04 7.38 7.42 1himJ1 PHE 139 HZ 0.21 -0.01 -0.22 -0.04 7.32 7.26 1himJ1 TYR 140 H 0.38 0.73 0.31 -0.55 8.29 9.16 1himJ1 TYR 140 HA 0.39 -0.03 0.30 -0.75 4.56 4.47 1himJ1 TYR 140 HB2 0.09 0.07 -0.05 -0.04 3.06 3.13 1himJ1 TYR 140 HB3 0.14 0.04 0.03 -0.04 2.98 3.15 1himJ1 TYR 140 HD2 0.12 0.08 -0.27 -0.04 7.15 7.03 1himJ1 TYR 140 HE2 0.12 0.06 -0.01 -0.04 6.85 6.98 1himJ1 PRO 141 HA -1.18 0.13 0.31 -0.51 4.44 3.19 1himJ1 PRO 141 HB2 -0.24 -0.09 0.13 -0.04 2.28 2.03 1himJ1 PRO 141 HB3 -0.36 0.09 0.10 -0.04 2.02 1.81 1himJ1 PRO 141 HG2 -0.16 0.00 -0.02 -0.04 2.03 1.81 1himJ1 PRO 141 HG3 -0.09 0.05 0.09 -0.04 2.03 2.04 1himJ1 PRO 141 HD2 0.16 0.09 0.47 -0.04 3.68 4.36 1himJ1 PRO 141 HD3 0.15 0.09 0.12 -0.04 3.65 3.98 1himJ1 LYS 142 H -0.31 0.14 0.09 -0.55 8.42 7.79 1himJ1 LYS 142 HA -0.04 0.15 0.15 -0.75 4.32 3.83 1himJ1 LYS 142 HB2 -0.52 0.04 0.09 -0.04 1.87 1.44 1himJ1 LYS 142 HB3 -1.36 0.00 0.05 -0.04 1.79 0.45 1himJ1 LYS 142 HG2 -0.25 -0.06 0.04 -0.04 1.46 1.15 1himJ1 LYS 142 HG3 -0.21 0.02 -0.17 -0.04 1.46 1.06 1himJ1 LYS 142 HD2 -0.22 0.02 -0.04 -0.04 1.69 1.40 1himJ1 LYS 142 HD3 -0.41 0.01 -0.02 -0.04 1.68 1.22 1himJ1 LYS 142 HE2 -0.12 -0.02 -0.02 -0.04 2.99 2.78 1himJ1 LYS 142 HE3 -0.11 -0.00 -0.05 -0.04 2.99 2.80 1himJ1 ASP 143 H -0.08 0.02 -0.34 -0.55 8.40 7.45 1himJ1 ASP 143 HA -0.03 0.09 0.36 -0.75 4.63 4.30 1himJ1 ASP 143 HB2 -0.12 -0.02 0.09 -0.04 2.71 2.61 1himJ1 ASP 143 HB3 -0.07 0.04 0.00 -0.04 2.70 2.63 1himJ1 ILE 144 H 0.03 0.29 0.31 -0.55 8.25 8.32 1himJ1 ILE 144 HA -0.02 0.28 0.81 -0.75 4.18 4.49 1himJ1 ILE 144 HB -0.27 0.04 -0.34 -0.04 1.89 1.28 1himJ1 ILE 144 HG12 -0.13 0.18 0.08 -0.04 1.49 1.58 1himJ1 ILE 144 HG13 -0.09 0.11 0.10 -0.04 1.21 1.29 1himJ1 ILE 144 HG23 -0.04 0.01 -0.08 -0.04 0.93 0.78 1himJ1 ILE 144 HD13 -0.67 -0.04 -0.08 -0.04 0.88 0.04 1himJ1 ASN 145 H -0.03 0.45 0.37 -0.55 8.53 8.78 1himJ1 ASN 145 HA 0.04 0.21 1.03 -0.75 4.76 5.28 1himJ1 ASN 145 HB2 -0.02 -0.10 0.09 -0.04 2.88 2.81 1himJ1 ASN 145 HB3 -0.00 0.13 0.09 -0.04 2.79 2.96 1himJ1 ASN 145 HD21 0.01 -0.03 0.00 -0.04 7.03 6.97 1himJ1 ASN 145 HD22 0.03 0.04 0.10 -0.04 7.74 7.87 1himJ1 VAL 146 H 0.03 0.26 0.22 -0.55 8.24 8.20 1himJ1 VAL 146 HA -0.09 0.29 0.51 -0.75 4.13 4.08 1himJ1 VAL 146 HB 0.04 -0.02 -0.01 -0.04 2.12 2.08 1himJ1 VAL 146 HG13 -0.17 -0.01 -0.12 -0.04 0.97 0.63 1himJ1 VAL 146 HG23 -0.04 0.01 -0.22 -0.04 0.95 0.65 1himJ1 LYS 147 H -0.25 0.18 0.07 -0.55 8.42 7.87 1himJ1 LYS 147 HA 0.06 0.06 0.55 -0.75 4.32 4.24 1himJ1 LYS 147 HB2 -0.01 0.11 -0.12 -0.04 1.87 1.81 1himJ1 LYS 147 HB3 -0.06 -0.06 -0.01 -0.04 1.79 1.62 1himJ1 LYS 147 HG2 -0.00 -0.01 -0.31 -0.04 1.46 1.10 1himJ1 LYS 147 HG3 0.04 0.02 0.02 -0.04 1.46 1.50 1himJ1 LYS 147 HD2 -0.02 -0.03 -0.10 -0.04 1.69 1.50 1himJ1 LYS 147 HD3 0.00 -0.03 -0.06 -0.04 1.68 1.55 1himJ1 LYS 147 HE2 0.02 -0.02 0.00 -0.04 2.99 2.96 1himJ1 LYS 147 HE3 0.01 0.10 -0.03 -0.04 2.99 3.03 1himJ1 TRP 148 H 0.36 0.22 0.19 -0.55 7.97 8.19 1himJ1 TRP 148 HA 0.00 0.44 0.97 -0.75 4.62 5.28 1himJ1 TRP 148 HB2 0.01 0.11 0.19 -0.04 3.23 3.49 1himJ1 TRP 148 HB3 0.02 0.02 0.05 -0.04 3.23 3.29 1himJ1 TRP 148 HD1 0.01 0.00 -0.06 -0.04 7.22 7.13 1himJ1 TRP 148 HE1 -0.02 -0.02 -0.21 -0.04 10.20 9.91 1himJ1 TRP 148 HE3 0.09 0.03 -0.03 -0.04 7.59 7.64 1himJ1 TRP 148 HZ2 -0.02 0.14 -0.18 -0.04 7.44 7.34 1himJ1 TRP 148 HZ3 0.15 -0.03 -0.24 -0.04 7.13 6.96 1himJ1 TRP 148 HH2 0.06 -0.01 -0.54 -0.04 7.19 6.67 1himJ1 LYS 149 H 0.12 0.38 0.32 -0.55 8.42 8.69 1himJ1 LYS 149 HA 0.03 0.25 0.46 -0.75 4.32 4.31 1himJ1 LYS 149 HB2 -0.04 -0.12 -0.05 -0.04 1.87 1.62 1himJ1 LYS 149 HB3 -0.03 -0.02 -0.39 -0.04 1.79 1.31 1himJ1 LYS 149 HG2 -0.02 0.00 -0.47 -0.04 1.46 0.92 1himJ1 LYS 149 HG3 -0.04 -0.02 -0.19 -0.04 1.46 1.16 1himJ1 LYS 149 HD2 -0.02 0.13 -0.42 -0.04 1.69 1.34 1himJ1 LYS 149 HD3 0.01 0.03 -0.27 -0.04 1.68 1.40 1himJ1 LYS 149 HE2 -0.01 -0.03 -0.09 -0.04 2.99 2.81 1himJ1 LYS 149 HE3 -0.02 -0.00 -0.20 -0.04 2.99 2.72 1himJ1 ILE 150 H -0.07 0.88 0.19 -0.55 8.25 8.70 1himJ1 ILE 150 HA -0.38 0.25 0.87 -0.75 4.18 4.17 1himJ1 ILE 150 HB -0.30 0.01 0.07 -0.04 1.89 1.63 1himJ1 ILE 150 HG12 0.02 0.03 -0.14 -0.04 1.49 1.36 1himJ1 ILE 150 HG13 -0.04 -0.03 -0.19 -0.04 1.21 0.91 1himJ1 ILE 150 HG23 -0.75 0.01 -0.04 -0.04 0.93 0.11 1himJ1 ILE 150 HD13 -0.08 0.01 -0.07 -0.04 0.88 0.70 1himJ1 ASP 151 H -0.31 0.61 0.23 -0.55 8.40 8.38 1himJ1 ASP 151 HA -0.12 -0.04 0.40 -0.75 4.63 4.11 1himJ1 ASP 151 HB2 -0.04 0.11 -0.10 -0.04 2.71 2.65 1himJ1 ASP 151 HB3 -0.03 0.04 0.25 -0.04 2.70 2.92 1himJ1 GLY 152 H -0.11 0.10 -0.38 -0.55 8.43 7.50 1himJ1 GLY 152 HA2 -0.05 -0.02 0.18 -0.51 4.01 3.61 1himJ1 GLY 152 HA3 -0.04 0.07 0.31 -0.51 4.01 3.83 1himJ1 SER 153 H -0.06 0.56 -0.43 -0.55 8.46 7.99 1himJ1 SER 153 HA -0.02 0.11 0.98 -0.75 4.49 4.81 1himJ1 SER 153 HB2 -0.02 -0.00 0.09 -0.04 3.95 3.98 1himJ1 SER 153 HB3 -0.03 0.05 0.08 -0.04 3.93 3.98 1himJ1 GLU 154 H -0.00 0.08 0.14 -0.55 8.60 8.28 1himJ1 GLU 154 HA 0.04 0.27 0.62 -0.75 4.29 4.46 1himJ1 GLU 154 HB2 0.01 -0.00 0.12 -0.04 2.09 2.18 1himJ1 GLU 154 HB3 0.02 -0.05 0.05 -0.04 1.99 1.97 1himJ1 GLU 154 HG2 0.05 -0.05 -0.13 -0.04 2.34 2.17 1himJ1 GLU 154 HG3 0.05 0.10 0.05 -0.04 2.34 2.49 1himJ1 ARG 155 H 0.10 0.56 0.13 -0.55 8.46 8.70 1himJ1 ARG 155 HA 0.02 0.03 0.71 -0.75 4.34 4.36 1himJ1 ARG 155 HB2 0.01 0.08 -0.14 -0.04 1.90 1.80 1himJ1 ARG 155 HB3 0.11 -0.04 -0.08 -0.04 1.80 1.76 1himJ1 ARG 155 HG2 -0.03 -0.01 -0.11 -0.04 1.67 1.48 1himJ1 ARG 155 HG3 -0.02 -0.00 -0.30 -0.04 1.67 1.31 1himJ1 ARG 155 HD2 -0.03 0.09 0.00 -0.04 3.22 3.24 1himJ1 ARG 155 HD3 -0.01 -0.19 0.07 -0.04 3.22 3.05 1himJ1 GLN 156 H 0.03 0.11 0.12 -0.55 8.47 8.19 1himJ1 GLN 156 HA 0.07 0.23 0.95 -0.75 4.36 4.85 1himJ1 GLN 156 HB2 0.04 0.02 0.10 -0.04 2.15 2.27 1himJ1 GLN 156 HB3 0.05 0.03 0.04 -0.04 2.02 2.10 1himJ1 GLN 156 HG2 0.03 -0.04 0.08 -0.04 2.40 2.43 1himJ1 GLN 156 HG3 0.02 0.00 0.05 -0.04 2.39 2.42 1himJ1 GLN 156 HE21 0.02 0.01 0.00 -0.04 6.97 6.96 1himJ1 GLN 156 HE22 0.02 -0.01 0.01 -0.04 7.69 7.67 1himJ1 ASN 157 H 0.01 0.05 0.11 -0.55 8.53 8.15 1himJ1 ASN 157 HA 0.00 0.13 0.54 -0.75 4.76 4.67 1himJ1 ASN 157 HB2 0.00 -0.04 0.17 -0.04 2.88 2.97 1himJ1 ASN 157 HB3 -0.01 0.06 -0.01 -0.04 2.79 2.79 1himJ1 ASN 157 HD21 0.00 0.01 0.01 -0.04 7.03 7.01 1himJ1 ASN 157 HD22 -0.00 0.01 0.00 -0.04 7.74 7.71 1himJ1 GLY 158 H -0.03 0.18 0.19 -0.55 8.43 8.23 1himJ1 GLY 158 HA2 -0.06 -0.01 0.35 -0.51 4.01 3.78 1himJ1 GLY 158 HA3 -0.09 0.26 0.85 -0.51 4.01 4.52 1himJ1 VAL 159 H -0.05 0.17 -0.14 -0.55 8.24 7.67 1himJ1 VAL 159 HA -0.19 0.41 1.03 -0.75 4.13 4.63 1himJ1 VAL 159 HB 0.05 0.01 -0.03 -0.04 2.12 2.11 1himJ1 VAL 159 HG13 -0.21 -0.01 -0.20 -0.04 0.97 0.51 1himJ1 VAL 159 HG23 0.07 0.03 0.04 -0.04 0.95 1.05 1himJ1 LEU 160 H -0.09 0.57 0.42 -0.55 8.37 8.73 1himJ1 LEU 160 HA -0.01 0.16 0.81 -0.75 4.35 4.55 1himJ1 LEU 160 HB2 -0.05 0.03 0.04 -0.04 1.64 1.62 1himJ1 LEU 160 HB3 -0.07 -0.09 0.10 -0.04 1.64 1.53 1himJ1 LEU 160 HG -0.01 0.03 0.10 -0.04 1.64 1.72 1himJ1 LEU 160 HD13 -0.02 -0.01 -0.01 -0.04 0.93 0.85 1himJ1 LEU 160 HD23 -0.06 -0.00 -0.20 -0.04 0.89 0.59 1himJ1 ASN 161 H -0.08 0.23 0.19 -0.55 8.53 8.33 1himJ1 ASN 161 HA -0.26 0.32 1.03 -0.75 4.76 5.09 1himJ1 ASN 161 HB2 -0.40 -0.05 0.05 -0.04 2.88 2.45 1himJ1 ASN 161 HB3 -0.91 0.06 0.15 -0.04 2.79 2.05 1himJ1 ASN 161 HD21 0.14 -0.02 -0.08 -0.04 7.03 7.03 1himJ1 ASN 161 HD22 0.28 0.01 -0.04 -0.04 7.74 7.94 1himJ1 SER 162 H -0.64 0.42 0.36 -0.55 8.46 8.06 1himJ1 SER 162 HA -0.31 0.14 0.56 -0.75 4.49 4.13 1himJ1 SER 162 HB2 -0.11 0.02 -0.12 -0.04 3.95 3.70 1himJ1 SER 162 HB3 -0.11 -0.08 -0.03 -0.04 3.93 3.68 1himJ1 TRP 163 H 0.36 0.30 0.19 -0.55 7.97 8.27 1himJ1 TRP 163 HA 0.12 0.32 1.16 -0.75 4.62 5.47 1himJ1 TRP 163 HB2 0.07 -0.06 0.09 -0.04 3.23 3.29 1himJ1 TRP 163 HB3 0.10 0.15 0.12 -0.04 3.23 3.56 1himJ1 TRP 163 HD1 0.15 0.07 0.03 -0.04 7.22 7.43 1himJ1 TRP 163 HE1 0.08 0.03 -0.02 -0.04 10.20 10.24 1himJ1 TRP 163 HE3 0.05 -0.02 -0.01 -0.04 7.59 7.58 1himJ1 TRP 163 HZ2 0.05 0.02 -0.04 -0.04 7.44 7.43 1himJ1 TRP 163 HZ3 0.04 0.03 -0.05 -0.04 7.13 7.11 1himJ1 TRP 163 HH2 0.04 -0.00 -0.04 -0.04 7.19 7.15 1himJ1 THR 164 H 0.20 0.44 0.28 -0.55 8.28 8.65 1himJ1 THR 164 HA 0.15 0.13 0.81 -0.75 4.39 4.71 1himJ1 THR 164 HB 0.07 -0.01 0.11 -0.04 4.32 4.45 1himJ1 THR 164 HG23 0.06 -0.01 -0.04 -0.04 1.22 1.19 1himJ1 ASP 165 H 0.11 0.07 0.06 -0.55 8.40 8.09 1himJ1 ASP 165 HA 0.26 0.12 0.45 -0.75 4.63 4.72 1himJ1 ASP 165 HB2 0.09 -0.03 0.08 -0.04 2.71 2.81 1himJ1 ASP 165 HB3 0.06 0.11 -0.04 -0.04 2.70 2.79 1himJ1 GLN 166 H 0.09 0.10 0.06 -0.55 8.47 8.17 1himJ1 GLN 166 HA -0.74 0.14 0.23 -0.75 4.36 3.23 1himJ1 GLN 166 HB2 -0.36 -0.01 0.05 -0.04 2.15 1.79 1himJ1 GLN 166 HB3 -0.04 -0.04 0.14 -0.04 2.02 2.04 1himJ1 GLN 166 HG2 -0.10 0.00 -0.19 -0.04 2.40 2.08 1himJ1 GLN 166 HG3 -0.29 0.11 -0.27 -0.04 2.39 1.90 1himJ1 GLN 166 HE21 0.24 0.41 0.18 -0.04 6.97 7.75 1himJ1 GLN 166 HE22 0.08 0.55 0.20 -0.04 7.69 8.49 1himJ1 ASP 167 H -0.24 0.64 0.14 -0.55 8.40 8.39 1himJ1 ASP 167 HA -0.06 -0.01 0.42 -0.75 4.63 4.23 1himJ1 ASP 167 HB2 -0.11 0.37 0.17 -0.04 2.71 3.10 1himJ1 ASP 167 HB3 -0.10 -0.28 0.04 -0.04 2.70 2.32 1himJ1 SER 168 H -0.03 0.12 0.15 -0.55 8.46 8.15 1himJ1 SER 168 HA -0.02 0.14 0.31 -0.75 4.49 4.17 1himJ1 SER 168 HB2 -0.01 0.05 -0.05 -0.04 3.95 3.90 1himJ1 SER 168 HB3 -0.01 0.06 0.11 -0.04 3.93 4.05 1himJ1 LYS 169 H -0.03 -0.04 -0.20 -0.55 8.42 7.59 1himJ1 LYS 169 HA -0.02 0.16 0.64 -0.75 4.32 4.34 1himJ1 LYS 169 HB2 -0.03 -0.11 0.14 -0.04 1.87 1.83 1himJ1 LYS 169 HB3 -0.02 0.05 0.03 -0.04 1.79 1.81 1himJ1 LYS 169 HG2 -0.02 0.05 0.01 -0.04 1.46 1.46 1himJ1 LYS 169 HG3 -0.02 -0.09 0.01 -0.04 1.46 1.32 1himJ1 LYS 169 HD2 -0.02 -0.04 0.02 -0.04 1.69 1.61 1himJ1 LYS 169 HD3 -0.02 0.03 0.01 -0.04 1.68 1.66 1himJ1 LYS 169 HE2 -0.01 0.02 -0.00 -0.04 2.99 2.95 1himJ1 LYS 169 HE3 -0.02 -0.02 0.00 -0.04 2.99 2.92 1himJ1 ASP 170 H -0.05 -0.01 -0.05 -0.55 8.40 7.74 1himJ1 ASP 170 HA -0.05 0.38 0.79 -0.75 4.63 5.00 1himJ1 ASP 170 HB2 -0.04 0.07 0.12 -0.04 2.71 2.81 1himJ1 ASP 170 HB3 -0.03 -0.05 -0.04 -0.04 2.70 2.53 1himJ1 SER 171 H -0.07 0.44 -0.24 -0.55 8.46 8.05 1himJ1 SER 171 HA -0.11 0.04 0.18 -0.75 4.49 3.85 1himJ1 SER 171 HB2 -0.12 0.15 0.02 -0.04 3.95 3.96 1himJ1 SER 171 HB3 -0.08 0.03 0.08 -0.04 3.93 3.92 1himJ1 THR 172 H -0.14 -0.05 -0.25 -0.55 8.28 7.29 1himJ1 THR 172 HA -0.09 0.18 0.61 -0.75 4.39 4.33 1himJ1 THR 172 HB -0.05 -0.04 -0.14 -0.04 4.32 4.05 1himJ1 THR 172 HG23 -0.06 -0.01 -0.20 -0.04 1.22 0.92 1himJ1 TYR 173 H -0.18 0.69 0.22 -0.55 8.29 8.47 1himJ1 TYR 173 HA -0.14 0.25 0.73 -0.75 4.56 4.65 1himJ1 TYR 173 HB2 -0.85 0.02 -0.11 -0.04 3.06 2.08 1himJ1 TYR 173 HB3 -0.21 0.07 0.03 -0.04 2.98 2.84 1himJ1 TYR 173 HD2 -0.05 0.14 -0.17 -0.04 7.15 7.04 1himJ1 TYR 173 HE2 -0.06 -0.06 -0.02 -0.04 6.85 6.67 1himJ1 SER 174 H 0.05 0.33 0.23 -0.55 8.46 8.53 1himJ1 SER 174 HA -0.01 0.23 0.84 -0.75 4.49 4.80 1himJ1 SER 174 HB2 0.03 -0.05 0.03 -0.04 3.95 3.92 1himJ1 SER 174 HB3 0.08 0.06 -0.02 -0.04 3.93 4.01 1himJ1 MET 175 H 0.31 0.50 0.22 -0.55 8.47 8.95 1himJ1 MET 175 HA -0.02 0.33 1.11 -0.75 4.52 5.19 1himJ1 MET 175 HB2 0.41 0.01 -0.03 -0.04 2.15 2.49 1himJ1 MET 175 HB3 0.15 -0.06 0.03 -0.04 2.03 2.11 1himJ1 MET 175 HG2 -0.26 0.11 0.19 -0.04 2.63 2.63 1himJ1 MET 175 HG3 -0.61 0.06 0.20 -0.04 2.56 2.16 1himJ1 MET 175 HE3 -0.11 -0.01 -0.04 -0.04 2.10 1.89 1himJ1 SER 176 H -0.21 0.52 0.40 -0.55 8.46 8.62 1himJ1 SER 176 HA 0.05 0.19 0.77 -0.75 4.49 4.75 1himJ1 SER 176 HB2 0.12 -0.01 -0.08 -0.04 3.95 3.94 1himJ1 SER 176 HB3 -0.08 -0.06 0.08 -0.04 3.93 3.83 1himJ1 SER 177 H -0.04 0.40 0.27 -0.55 8.46 8.53 1himJ1 SER 177 HA -0.02 0.33 0.81 -0.75 4.49 4.86 1himJ1 SER 177 HB2 0.07 0.03 -0.09 -0.04 3.95 3.92 1himJ1 SER 177 HB3 0.25 -0.06 0.07 -0.04 3.93 4.15 1himJ1 THR 178 H -0.05 0.58 0.33 -0.55 8.28 8.60 1himJ1 THR 178 HA -0.11 0.28 1.04 -0.75 4.39 4.85 1himJ1 THR 178 HB -0.11 -0.04 0.10 -0.04 4.32 4.23 1himJ1 THR 178 HG23 -0.14 -0.00 -0.20 -0.04 1.22 0.84 1himJ1 LEU 179 H -0.66 0.64 0.26 -0.55 8.37 8.06 1himJ1 LEU 179 HA -0.47 0.19 0.66 -0.75 4.35 3.98 1himJ1 LEU 179 HB2 -1.88 -0.02 -0.05 -0.04 1.64 -0.36 1himJ1 LEU 179 HB3 -1.35 -0.01 0.18 -0.04 1.64 0.42 1himJ1 LEU 179 HG -0.35 -0.03 -0.21 -0.04 1.64 1.00 1himJ1 LEU 179 HD13 -0.26 0.02 -0.21 -0.04 0.93 0.44 1himJ1 LEU 179 HD23 -0.39 -0.01 -0.09 -0.04 0.89 0.36 1himJ1 THR 180 H -0.20 0.66 0.16 -0.55 8.28 8.35 1himJ1 THR 180 HA -0.16 -0.01 0.78 -0.75 4.39 4.24 1himJ1 THR 180 HB -0.09 0.02 0.11 -0.04 4.32 4.32 1himJ1 THR 180 HG23 -0.08 -0.01 -0.10 -0.04 1.22 0.98 1himJ1 LEU 181 H -0.12 0.51 0.08 -0.55 8.37 8.30 1himJ1 LEU 181 HA -0.03 0.21 0.86 -0.75 4.35 4.64 1himJ1 LEU 181 HB2 0.02 0.06 -0.08 -0.04 1.64 1.60 1himJ1 LEU 181 HB3 0.06 -0.14 0.06 -0.04 1.64 1.58 1himJ1 LEU 181 HG -0.08 -0.03 -0.49 -0.04 1.64 1.00 1himJ1 LEU 181 HD13 0.09 0.04 -0.10 -0.04 0.93 0.91 1himJ1 LEU 181 HD23 0.04 0.01 -0.11 -0.04 0.89 0.79 1himJ1 THR 182 H 0.03 0.19 0.14 -0.55 8.28 8.08 1himJ1 THR 182 HA -0.00 0.20 0.70 -0.75 4.39 4.54 1himJ1 THR 182 HB 0.04 -0.10 0.14 -0.04 4.32 4.36 1himJ1 THR 182 HG23 0.02 -0.04 0.04 -0.04 1.22 1.20 1himJ1 LYS 183 H 0.01 0.75 0.25 -0.55 8.42 8.88 1himJ1 LYS 183 HA 0.08 0.04 0.18 -0.75 4.32 3.87 1himJ1 LYS 183 HB2 0.00 0.09 -0.24 -0.04 1.87 1.69 1himJ1 LYS 183 HB3 0.03 -0.01 0.11 -0.04 1.79 1.88 1himJ1 LYS 183 HG2 0.09 -0.08 -0.04 -0.04 1.46 1.38 1himJ1 LYS 183 HG3 0.03 0.00 -0.01 -0.04 1.46 1.44 1himJ1 LYS 183 HD2 0.01 0.20 0.07 -0.04 1.69 1.93 1himJ1 LYS 183 HD3 0.03 -0.07 -0.01 -0.04 1.68 1.58 1himJ1 LYS 183 HE2 0.03 -0.00 -0.00 -0.04 2.99 2.97 1himJ1 LYS 183 HE3 0.02 0.01 0.01 -0.04 2.99 2.99 1himJ1 ASP 184 H 0.05 0.11 -0.24 -0.55 8.40 7.77 1himJ1 ASP 184 HA 0.05 0.10 0.28 -0.75 4.63 4.31 1himJ1 ASP 184 HB2 0.03 -0.06 0.10 -0.04 2.71 2.73 1himJ1 ASP 184 HB3 0.02 0.06 -0.01 -0.04 2.70 2.73 1himJ1 GLU 185 H 0.08 0.07 -0.14 -0.55 8.60 8.06 1himJ1 GLU 185 HA 0.09 0.10 0.41 -0.75 4.29 4.13 1himJ1 GLU 185 HB2 0.08 -0.02 0.07 -0.04 2.09 2.17 1himJ1 GLU 185 HB3 0.09 -0.06 0.11 -0.04 1.99 2.09 1himJ1 GLU 185 HG2 0.08 -0.02 0.02 -0.04 2.34 2.38 1himJ1 GLU 185 HG3 0.15 0.04 -0.06 -0.04 2.34 2.42 1himJ1 TYR 186 H 0.21 0.25 -0.62 -0.55 8.29 7.58 1himJ1 TYR 186 HA 0.19 0.05 0.48 -0.75 4.56 4.52 1himJ1 TYR 186 HB2 -0.00 -0.05 -0.09 -0.04 3.06 2.88 1himJ1 TYR 186 HB3 0.03 0.14 0.13 -0.04 2.98 3.24 1himJ1 TYR 186 HD2 -0.13 0.01 -0.08 -0.04 7.15 6.90 1himJ1 TYR 186 HE2 -0.27 -0.02 -0.07 -0.04 6.85 6.45 1himJ1 GLU 187 H 0.16 0.55 0.09 -0.55 8.60 8.85 1himJ1 GLU 187 HA -0.08 0.05 0.41 -0.75 4.29 3.91 1himJ1 GLU 187 HB2 0.04 0.05 0.15 -0.04 2.09 2.29 1himJ1 GLU 187 HB3 0.02 -0.05 0.08 -0.04 1.99 1.99 1himJ1 GLU 187 HG2 0.15 -0.03 0.05 -0.04 2.34 2.46 1himJ1 GLU 187 HG3 0.18 0.20 0.12 -0.04 2.34 2.79 1himJ1 ARG 188 H -0.03 0.44 -0.21 -0.55 8.46 8.11 1himJ1 ARG 188 HA -0.13 0.06 0.62 -0.75 4.34 4.13 1himJ1 ARG 188 HB2 -0.18 0.01 0.08 -0.04 1.90 1.78 1himJ1 ARG 188 HB3 -0.27 -0.06 0.20 -0.04 1.80 1.62 1himJ1 ARG 188 HG2 -0.08 -0.04 0.03 -0.04 1.67 1.54 1himJ1 ARG 188 HG3 -0.05 0.02 -0.01 -0.04 1.67 1.59 1himJ1 ARG 188 HD2 -0.03 -0.05 -0.04 -0.04 3.22 3.07 1himJ1 ARG 188 HD3 -0.02 -0.02 -0.20 -0.04 3.22 2.94 1himJ1 HIS 189 H -0.07 0.58 -0.45 -0.55 8.41 7.92 1himJ1 HIS 189 HA -0.07 0.04 0.54 -0.75 4.63 4.39 1himJ1 HIS 189 HB2 -0.06 0.13 -0.16 -0.04 3.26 3.14 1himJ1 HIS 189 HB3 -0.21 -0.28 0.08 -0.04 3.20 2.76 1himJ1 HIS 189 HD2 0.07 0.39 -0.09 -0.04 6.97 7.29 1himJ1 HIS 189 HE1 -0.01 -0.07 -0.00 -0.04 7.75 7.62 1himJ1 ASN 190 H -0.06 -0.00 0.15 -0.55 8.53 8.07 1himJ1 ASN 190 HA 0.00 0.29 0.92 -0.75 4.76 5.22 1himJ1 ASN 190 HB2 -0.00 -0.24 0.17 -0.04 2.88 2.77 1himJ1 ASN 190 HB3 -0.02 0.13 -0.12 -0.04 2.79 2.74 1himJ1 ASN 190 HD21 -0.04 0.03 0.07 -0.04 7.03 7.05 1himJ1 ASN 190 HD22 -0.03 0.05 0.03 -0.04 7.74 7.74 1himJ1 SER 191 H -0.19 0.03 0.24 -0.55 8.46 8.00 1himJ1 SER 191 HA -0.21 0.39 0.80 -0.75 4.49 4.71 1himJ1 SER 191 HB2 -0.17 -0.10 0.07 -0.04 3.95 3.72 1himJ1 SER 191 HB3 -0.11 0.10 0.04 -0.04 3.93 3.92 1himJ1 TYR 192 H -0.37 0.61 0.43 -0.55 8.29 8.41 1himJ1 TYR 192 HA -0.05 0.23 0.89 -0.75 4.56 4.87 1himJ1 TYR 192 HB2 -1.04 -0.07 0.08 -0.04 3.06 2.00 1himJ1 TYR 192 HB3 0.06 0.02 -0.04 -0.04 2.98 2.98 1himJ1 TYR 192 HD2 -0.25 0.01 -0.03 -0.04 7.15 6.84 1himJ1 TYR 192 HE2 -0.15 0.04 -0.12 -0.04 6.85 6.58 1himJ1 THR 193 H 0.08 0.53 0.39 -0.55 8.28 8.73 1himJ1 THR 193 HA -0.07 0.35 1.19 -0.75 4.39 5.11 1himJ1 THR 193 HB -0.07 -0.08 0.03 -0.04 4.32 4.16 1himJ1 THR 193 HG23 -0.09 0.00 -0.23 -0.04 1.22 0.86 1himJ1 CYS 194 H -0.25 0.66 0.26 -0.55 8.50 8.63 1himJ1 CYS 194 HA -1.04 0.14 0.70 -0.75 4.58 3.61 1himJ1 CYS 194 HB2 -1.54 0.03 -0.06 -0.04 2.97 1.35 1himJ1 CYS 194 HB3 -0.44 0.02 0.10 -0.04 2.97 2.60 1himJ1 GLU 195 H -0.28 0.66 0.11 -0.55 8.60 8.55 1himJ1 GLU 195 HA -0.13 0.28 0.95 -0.75 4.29 4.64 1himJ1 GLU 195 HB2 -0.09 -0.04 -0.02 -0.04 2.09 1.90 1himJ1 GLU 195 HB3 -0.11 0.07 0.09 -0.04 1.99 2.00 1himJ1 GLU 195 HG2 -0.07 -0.02 -0.46 -0.04 2.34 1.74 1himJ1 GLU 195 HG3 -0.06 0.04 -0.18 -0.04 2.34 2.10 1himJ1 ALA 196 H -0.09 0.72 0.21 -0.55 8.40 8.69 1himJ1 ALA 196 HA -0.10 0.25 0.79 -0.75 4.34 4.53 1himJ1 ALA 196 HB3 -0.09 -0.02 0.02 -0.04 1.41 1.28 1himJ1 THR 197 H -0.05 0.50 0.22 -0.55 8.28 8.40 1himJ1 THR 197 HA -0.01 0.14 0.84 -0.75 4.39 4.60 1himJ1 THR 197 HB -0.02 -0.07 0.01 -0.04 4.32 4.20 1himJ1 THR 197 HG23 -0.02 0.02 -0.10 -0.04 1.22 1.08 1himJ1 HIS 198 H 0.04 0.33 0.18 -0.55 8.41 8.42 1himJ1 HIS 198 HA -0.07 0.24 0.79 -0.75 4.63 4.85 1himJ1 HIS 198 HB2 -0.13 0.04 -0.34 -0.04 3.26 2.79 1himJ1 HIS 198 HB3 -0.04 -0.12 0.00 -0.04 3.20 3.00 1himJ1 HIS 198 HD2 -0.29 0.01 0.01 -0.04 6.97 6.66 1himJ1 HIS 198 HE1 0.15 0.31 -0.22 -0.04 7.75 7.93 1himJ1 LYS 199 H -0.65 0.26 0.15 -0.55 8.42 7.63 1himJ1 LYS 199 HA -0.06 0.17 0.44 -0.75 4.32 4.12 1himJ1 LYS 199 HB2 -0.06 0.01 0.18 -0.04 1.87 1.97 1himJ1 LYS 199 HB3 -0.15 -0.02 0.11 -0.04 1.79 1.69 1himJ1 LYS 199 HG2 -0.30 0.02 0.10 -0.04 1.46 1.24 1himJ1 LYS 199 HG3 -0.03 0.03 -0.08 -0.04 1.46 1.34 1himJ1 LYS 199 HD2 -0.07 -0.02 0.05 -0.04 1.69 1.61 1himJ1 LYS 199 HD3 -0.05 -0.03 0.06 -0.04 1.68 1.62 1himJ1 LYS 199 HE2 0.00 0.02 0.05 -0.04 2.99 3.02 1himJ1 LYS 199 HE3 0.00 -0.02 0.03 -0.04 2.99 2.97 1himJ1 THR 200 H 0.18 -0.01 -0.65 -0.55 8.28 7.25 1himJ1 THR 200 HA 0.10 0.16 0.63 -0.75 4.39 4.53 1himJ1 THR 200 HB 0.12 -0.00 -0.06 -0.04 4.32 4.33 1himJ1 THR 200 HG23 0.27 0.00 -0.27 -0.04 1.22 1.18 1himJ1 SER 201 H 0.07 0.16 0.05 -0.55 8.46 8.19 1himJ1 SER 201 HA 0.03 0.14 0.74 -0.75 4.49 4.65 1himJ1 SER 201 HB2 0.03 0.00 0.01 -0.04 3.95 3.95 1himJ1 SER 201 HB3 0.03 0.00 0.09 -0.04 3.93 4.02 1himJ1 THR 202 H 0.01 0.12 0.14 -0.55 8.28 8.01 1himJ1 THR 202 HA 0.00 0.19 0.62 -0.75 4.39 4.44 1himJ1 THR 202 HB 0.00 -0.00 0.05 -0.04 4.32 4.33 1himJ1 THR 202 HG23 0.00 0.00 0.07 -0.04 1.22 1.25 1himJ1 SER 203 H 0.00 0.26 -0.04 -0.55 8.46 8.13 1himJ1 SER 203 HA -0.01 0.10 0.39 -0.75 4.49 4.23 1himJ1 SER 203 HB2 -0.00 -0.07 -0.10 -0.04 3.95 3.74 1himJ1 SER 203 HB3 -0.01 0.05 0.09 -0.04 3.93 4.02 1himJ1 PRO 204 HA -0.02 0.12 0.52 -0.51 4.44 4.55 1himJ1 PRO 204 HB2 -0.05 0.06 -0.22 -0.04 2.28 2.03 1himJ1 PRO 204 HB3 -0.03 -0.04 -0.15 -0.04 2.02 1.76 1himJ1 PRO 204 HG2 -0.03 -0.00 -0.02 -0.04 2.03 1.93 1himJ1 PRO 204 HG3 -0.03 0.02 -0.05 -0.04 2.03 1.93 1himJ1 PRO 204 HD2 -0.02 0.08 0.16 -0.04 3.68 3.86 1himJ1 PRO 204 HD3 -0.02 0.12 0.10 -0.04 3.65 3.81 1himJ1 ILE 205 H -0.03 0.27 0.27 -0.55 8.25 8.21 1himJ1 ILE 205 HA -0.02 0.05 0.59 -0.75 4.18 4.05 1himJ1 ILE 205 HB -0.04 -0.08 0.16 -0.04 1.89 1.89 1himJ1 ILE 205 HG12 -0.01 0.02 0.06 -0.04 1.49 1.52 1himJ1 ILE 205 HG13 -0.01 -0.03 0.11 -0.04 1.21 1.24 1himJ1 ILE 205 HG23 -0.02 0.00 -0.09 -0.04 0.93 0.78 1himJ1 ILE 205 HD13 -0.02 0.01 0.01 -0.04 0.88 0.83 1himJ1 VAL 206 H -0.03 0.19 0.25 -0.55 8.24 8.10 1himJ1 VAL 206 HA -0.07 0.16 0.89 -0.75 4.13 4.35 1himJ1 VAL 206 HB -0.03 -0.02 0.09 -0.04 2.12 2.11 1himJ1 VAL 206 HG13 -0.05 -0.02 -0.19 -0.04 0.97 0.67 1himJ1 VAL 206 HG23 -0.04 0.06 -0.14 -0.04 0.95 0.79 1himJ1 LYS 207 H -0.09 0.50 0.23 -0.55 8.42 8.50 1himJ1 LYS 207 HA -0.01 0.14 0.73 -0.75 4.32 4.42 1himJ1 LYS 207 HB2 -0.07 -0.00 0.12 -0.04 1.87 1.87 1himJ1 LYS 207 HB3 -0.00 -0.04 0.04 -0.04 1.79 1.75 1himJ1 LYS 207 HG2 -0.04 -0.02 -0.53 -0.04 1.46 0.84 1himJ1 LYS 207 HG3 -0.02 -0.09 -0.27 -0.04 1.46 1.04 1himJ1 LYS 207 HD2 -0.00 -0.02 -0.01 -0.04 1.69 1.61 1himJ1 LYS 207 HD3 -0.01 0.01 0.17 -0.04 1.68 1.81 1himJ1 LYS 207 HE2 -0.01 0.08 0.01 -0.04 2.99 3.03 1himJ1 LYS 207 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.93 1himJ1 SER 208 H 0.03 0.23 0.19 -0.55 8.46 8.36 1himJ1 SER 208 HA -0.00 0.34 1.16 -0.75 4.49 5.24 1himJ1 SER 208 HB2 -0.01 -0.01 -0.03 -0.04 3.95 3.86 1himJ1 SER 208 HB3 -0.05 0.04 0.01 -0.04 3.93 3.89 1himJ1 PHE 209 H -0.19 0.55 0.44 -0.55 8.34 8.58 1himJ1 PHE 209 HA 0.05 0.08 0.14 -0.75 4.62 4.14 1himJ1 PHE 209 HB2 0.07 -0.01 0.26 -0.04 3.15 3.43 1himJ1 PHE 209 HB3 0.06 0.12 0.17 -0.04 3.06 3.37 1himJ1 PHE 209 HD2 0.14 0.04 -0.18 -0.04 7.28 7.25 1himJ1 PHE 209 HE2 0.22 0.03 -0.15 -0.04 7.38 7.44 1himJ1 PHE 209 HZ 0.01 -0.00 -0.02 -0.04 7.32 7.27 1himJ1 ASN 210 H 0.39 0.38 0.25 -0.55 8.53 9.00 1himJ1 ASN 210 HA 0.11 0.33 0.32 -0.75 4.76 4.77 1himJ1 ASN 210 HB2 0.04 -0.23 0.05 -0.04 2.88 2.70 1himJ1 ASN 210 HB3 -0.04 0.03 -0.33 -0.04 2.79 2.41 1himJ1 ASN 210 HD21 0.01 0.03 -0.10 -0.04 7.03 6.93 1himJ1 ASN 210 HD22 -0.01 -0.05 -0.08 -0.04 7.74 7.56 1himJ1 ARG 211 H 0.10 0.14 0.10 -0.55 8.46 8.25 1himJ1 ARG 211 HA 0.11 0.14 0.46 -0.75 4.34 4.30 1himJ1 ARG 211 HB2 0.10 0.02 0.09 -0.04 1.90 2.06 1himJ1 ARG 211 HB3 0.18 0.07 -0.01 -0.04 1.80 1.99 1himJ1 ARG 211 HG2 0.25 0.01 -0.14 -0.04 1.67 1.75 1himJ1 ARG 211 HG3 0.10 -0.01 0.09 -0.04 1.67 1.80 1himJ1 ARG 211 HD2 0.07 -0.04 0.03 -0.04 3.22 3.23 1himJ1 ARG 211 HD3 -0.17 -0.00 -0.04 -0.04 3.22 2.96