============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. HIS 1 0.900 44.996 4.665 37.987 -99.200 -91.000 PHE 8 1.000 29.706 11.639 28.669 -99.200 -91.000 PHE 20 1.000 17.560 19.271 47.343 -99.200 -91.000 PHE 27 1.000 15.375 22.364 37.586 -99.200 -91.000 HIS 43 0.900 9.967 6.506 44.060 -99.200 -91.000 PHE 44 1.000 10.951 8.903 40.013 -99.200 -91.000 TRP 55 1.040 30.335 15.147 31.378 -99.200 -91.000 TRP6 55 1.020 29.896 15.983 29.210 -99.200 -91.000 PHE 56 1.000 29.082 11.341 38.115 -99.200 -91.000 PHE 64 1.000 20.412 16.516 37.735 -99.200 -91.000 TRP 70 1.040 2.840 8.979 31.921 -99.200 -91.000 TRP6 70 1.020 1.818 8.440 33.987 -99.200 -91.000 HIS 83 0.900 9.946 2.713 36.943 -99.200 -91.000 HIS 88 0.900 5.318 -0.400 25.980 -99.200 -91.000 HIS 91 0.900 7.814 12.163 33.555 -99.200 -91.000 HIS 93 0.900 9.913 11.871 36.954 -99.200 -91.000 HIS 98 0.900 28.311 23.370 39.214 -99.200 -91.000 PHE 101 1.000 31.745 22.187 35.266 -99.200 -91.000 TRP 112 1.040 21.350 15.075 20.232 -99.200 -91.000 TRP6 112 1.020 19.722 13.928 18.948 -99.200 -91.000 TYR 114 0.840 17.684 9.853 29.684 -99.200 -91.000 HIS 116 0.900 21.600 8.552 20.255 -99.200 -91.000 HIS 117 0.900 21.286 4.423 29.317 -99.200 -91.000 PHE 138 1.000 18.294 22.286 24.819 -99.200 -91.000 PHE 139 1.000 14.012 20.188 26.553 -99.200 -91.000 PHE 142 1.000 18.611 17.987 22.202 -99.200 -91.000 PHE 144 1.000 12.172 15.199 23.840 -99.200 -91.000 HIS 145 0.900 7.909 16.106 16.500 -99.200 -91.000 PHE 159 1.000 6.436 23.379 34.489 -99.200 -91.000 HIS 163 0.900 3.761 13.737 24.254 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l0cA1 HIS 30 HA 0.00 -0.04 0.15 -0.75 4.63 3.98 1l0cA1 HIS 30 HB2 0.01 -0.02 0.05 -0.04 3.26 3.25 1l0cA1 HIS 30 HB3 0.00 -0.02 0.05 -0.04 3.20 3.19 1l0cA1 HIS 30 HD2 0.01 -0.01 -0.09 -0.04 6.97 6.83 1l0cA1 HIS 30 HE1 0.01 0.00 -0.02 -0.04 7.75 7.70 1l0cA1 THR 31 H -0.25 0.37 0.13 -0.55 8.28 7.99 1l0cA1 THR 31 HA -0.07 0.07 0.43 -0.75 4.39 4.06 1l0cA1 THR 31 HB -0.11 0.14 -0.13 -0.04 4.32 4.18 1l0cA1 THR 31 HG23 -0.39 -0.02 -0.25 -0.04 1.22 0.51 1l0cA1 LEU 32 H -0.04 0.15 0.08 -0.55 8.37 8.00 1l0cA1 LEU 32 HA -0.04 0.18 0.64 -0.75 4.35 4.37 1l0cA1 LEU 32 HB2 -0.00 -0.02 0.01 -0.04 1.64 1.58 1l0cA1 LEU 32 HB3 0.00 -0.05 -0.28 -0.04 1.64 1.27 1l0cA1 LEU 32 HG -0.01 -0.06 -0.04 -0.04 1.64 1.49 1l0cA1 LEU 32 HD13 0.01 0.06 -0.12 -0.04 0.93 0.84 1l0cA1 LEU 32 HD23 -0.01 0.01 -0.15 -0.04 0.89 0.70 1l0cA1 PRO 33 HA -0.01 0.03 0.41 -0.51 4.44 4.36 1l0cA1 PRO 33 HB2 0.01 0.09 -0.14 -0.04 2.28 2.20 1l0cA1 PRO 33 HB3 -0.01 0.07 0.06 -0.04 2.02 2.10 1l0cA1 PRO 33 HG2 0.00 -0.07 -0.05 -0.04 2.03 1.88 1l0cA1 PRO 33 HG3 -0.03 0.07 0.01 -0.04 2.03 2.03 1l0cA1 PRO 33 HD2 -0.03 0.03 0.18 -0.04 3.68 3.82 1l0cA1 PRO 33 HD3 -0.05 0.27 0.19 -0.04 3.65 4.01 1l0cA1 ALA 34 H 0.03 0.14 0.19 -0.55 8.40 8.21 1l0cA1 ALA 34 HA 0.06 0.04 0.47 -0.75 4.34 4.16 1l0cA1 ALA 34 HB3 0.07 0.01 0.14 -0.04 1.41 1.58 1l0cA1 ASN 35 H 0.07 0.16 -0.01 -0.55 8.53 8.20 1l0cA1 ASN 35 HA 0.20 0.31 0.91 -0.75 4.76 5.42 1l0cA1 ASN 35 HB2 0.13 -0.04 0.05 -0.04 2.88 2.98 1l0cA1 ASN 35 HB3 -0.01 -0.01 -0.06 -0.04 2.79 2.67 1l0cA1 ASN 35 HD21 0.24 0.03 -0.10 -0.04 7.03 7.15 1l0cA1 ASN 35 HD22 0.18 -0.06 -0.12 -0.04 7.74 7.70 1l0cA1 GLU 36 H -0.07 0.38 0.22 -0.55 8.60 8.58 1l0cA1 GLU 36 HA -0.03 0.12 0.78 -0.75 4.29 4.41 1l0cA1 GLU 36 HB2 0.00 0.05 -0.09 -0.04 2.09 2.02 1l0cA1 GLU 36 HB3 0.05 -0.03 -0.01 -0.04 1.99 1.96 1l0cA1 GLU 36 HG2 0.03 -0.05 -0.44 -0.04 2.34 1.83 1l0cA1 GLU 36 HG3 0.02 0.08 -0.13 -0.04 2.34 2.27 1l0cA1 PHE 37 H 0.17 0.22 0.16 -0.55 8.34 8.32 1l0cA1 PHE 37 HA -0.01 0.33 1.04 -0.75 4.62 5.22 1l0cA1 PHE 37 HB2 -0.12 0.01 0.14 -0.04 3.15 3.13 1l0cA1 PHE 37 HB3 -0.10 0.04 0.00 -0.04 3.06 2.96 1l0cA1 PHE 37 HD2 -0.26 0.02 -0.07 -0.04 7.28 6.93 1l0cA1 PHE 37 HE2 -0.73 -0.01 -0.13 -0.04 7.38 6.48 1l0cA1 PHE 37 HZ -1.55 -0.00 -0.09 -0.04 7.32 5.63 1l0cA1 ARG 38 H 0.22 0.51 0.34 -0.55 8.46 8.98 1l0cA1 ARG 38 HA 0.07 0.10 0.57 -0.75 4.34 4.33 1l0cA1 ARG 38 HB2 0.03 0.01 0.12 -0.04 1.90 2.02 1l0cA1 ARG 38 HB3 0.04 0.05 -0.20 -0.04 1.80 1.64 1l0cA1 ARG 38 HG2 0.04 -0.07 -0.20 -0.04 1.67 1.40 1l0cA1 ARG 38 HG3 0.14 0.09 -0.31 -0.04 1.67 1.55 1l0cA1 ARG 38 HD2 -0.06 0.08 -0.07 -0.04 3.22 3.13 1l0cA1 ARG 38 HD3 -0.13 -0.03 -0.10 -0.04 3.22 2.92 1l0cA1 CYS 39 H 0.04 0.11 0.16 -0.55 8.50 8.27 1l0cA1 CYS 39 HA 0.08 0.19 0.42 -0.75 4.58 4.52 1l0cA1 CYS 39 HB2 0.07 -0.10 0.06 -0.04 2.97 2.95 1l0cA1 CYS 39 HB3 0.09 0.20 0.04 -0.04 2.97 3.26 1l0cA1 LEU 40 H 0.12 0.12 0.04 -0.55 8.37 8.11 1l0cA1 LEU 40 HA 0.15 0.11 0.60 -0.75 4.35 4.46 1l0cA1 LEU 40 HB2 0.10 0.04 0.04 -0.04 1.64 1.78 1l0cA1 LEU 40 HB3 0.08 0.01 -0.01 -0.04 1.64 1.68 1l0cA1 LEU 40 HG 0.14 -0.07 -0.04 -0.04 1.64 1.62 1l0cA1 LEU 40 HD13 0.25 0.00 -0.20 -0.04 0.93 0.94 1l0cA1 LEU 40 HD23 0.07 0.00 -0.09 -0.04 0.89 0.83 1l0cA1 THR 41 H 0.07 0.08 0.20 -0.55 8.28 8.08 1l0cA1 THR 41 HA 0.03 0.40 0.82 -0.75 4.39 4.89 1l0cA1 THR 41 HB 0.01 0.07 0.15 -0.04 4.32 4.52 1l0cA1 THR 41 HG23 0.02 0.05 -0.18 -0.04 1.22 1.07 1l0cA1 PRO 42 HA -0.00 0.05 0.37 -0.51 4.44 4.35 1l0cA1 PRO 42 HB2 -0.00 0.01 0.01 -0.04 2.28 2.26 1l0cA1 PRO 42 HB3 -0.01 0.02 0.06 -0.04 2.02 2.05 1l0cA1 PRO 42 HG2 -0.00 0.07 0.03 -0.04 2.03 2.09 1l0cA1 PRO 42 HG3 -0.00 0.12 -0.23 -0.04 2.03 1.88 1l0cA1 PRO 42 HD2 0.01 0.07 0.20 -0.04 3.68 3.92 1l0cA1 PRO 42 HD3 0.01 0.43 0.22 -0.04 3.65 4.27 1l0cA1 GLU 43 H 0.01 0.13 -0.46 -0.55 8.60 7.74 1l0cA1 GLU 43 HA 0.01 0.09 0.39 -0.75 4.29 4.03 1l0cA1 GLU 43 HB2 0.01 0.01 -0.01 -0.04 2.09 2.05 1l0cA1 GLU 43 HB3 0.01 0.04 0.02 -0.04 1.99 2.02 1l0cA1 GLU 43 HG2 0.00 0.02 0.01 -0.04 2.34 2.34 1l0cA1 GLU 43 HG3 0.00 -0.04 0.01 -0.04 2.34 2.27 1l0cA1 ASP 44 H 0.04 0.59 -0.24 -0.55 8.40 8.24 1l0cA1 ASP 44 HA 0.07 0.11 0.56 -0.75 4.63 4.62 1l0cA1 ASP 44 HB2 0.07 0.13 0.03 -0.04 2.71 2.90 1l0cA1 ASP 44 HB3 0.12 -0.05 0.07 -0.04 2.70 2.80 1l0cA1 ALA 45 H 0.01 0.46 -0.39 -0.55 8.40 7.93 1l0cA1 ALA 45 HA -0.04 0.02 0.24 -0.75 4.34 3.81 1l0cA1 ALA 45 HB3 -0.02 0.02 0.06 -0.04 1.41 1.42 1l0cA1 ALA 46 H 0.02 0.26 -0.21 -0.55 8.40 7.92 1l0cA1 ALA 46 HA 0.09 0.02 0.39 -0.75 4.34 4.08 1l0cA1 ALA 46 HB3 0.04 0.04 0.05 -0.04 1.41 1.50 1l0cA1 GLY 47 H 0.03 0.23 -0.19 -0.55 8.43 7.95 1l0cA1 GLY 47 HA2 0.03 0.06 0.43 -0.51 4.01 4.02 1l0cA1 GLY 47 HA3 0.02 0.07 0.31 -0.51 4.01 3.90 1l0cA1 VAL 48 H -0.07 0.59 -0.13 -0.55 8.24 8.08 1l0cA1 VAL 48 HA -0.41 -0.00 0.31 -0.75 4.13 3.27 1l0cA1 VAL 48 HB -0.18 0.16 0.06 -0.04 2.12 2.12 1l0cA1 VAL 48 HG13 -0.75 -0.01 -0.26 -0.04 0.97 -0.09 1l0cA1 VAL 48 HG23 -0.41 0.02 -0.11 -0.04 0.95 0.41 1l0cA1 PHE 49 H 0.10 0.60 -0.18 -0.55 8.34 8.31 1l0cA1 PHE 49 HA -0.01 0.04 0.38 -0.75 4.62 4.27 1l0cA1 PHE 49 HB2 -0.04 0.01 0.03 -0.04 3.15 3.11 1l0cA1 PHE 49 HB3 -0.02 0.12 0.09 -0.04 3.06 3.21 1l0cA1 PHE 49 HD2 0.00 0.13 -0.01 -0.04 7.28 7.36 1l0cA1 PHE 49 HE2 0.01 0.04 -0.03 -0.04 7.38 7.36 1l0cA1 PHE 49 HZ 0.01 0.05 -0.02 -0.04 7.32 7.32 1l0cA1 GLU 50 H 0.04 0.50 -0.23 -0.55 8.60 8.36 1l0cA1 GLU 50 HA -0.17 0.00 0.43 -0.75 4.29 3.80 1l0cA1 GLU 50 HB2 0.02 0.15 0.21 -0.04 2.09 2.42 1l0cA1 GLU 50 HB3 0.01 -0.04 0.01 -0.04 1.99 1.92 1l0cA1 GLU 50 HG2 0.06 0.17 0.06 -0.04 2.34 2.58 1l0cA1 GLU 50 HG3 0.03 -0.02 0.02 -0.04 2.34 2.33 1l0cA1 ILE 51 H 0.02 0.50 -0.23 -0.55 8.25 8.00 1l0cA1 ILE 51 HA -0.01 0.01 0.45 -0.75 4.18 3.87 1l0cA1 ILE 51 HB 0.29 0.19 0.05 -0.04 1.89 2.38 1l0cA1 ILE 51 HG12 0.18 -0.09 -0.02 -0.04 1.49 1.52 1l0cA1 ILE 51 HG13 0.12 0.16 -0.01 -0.04 1.21 1.44 1l0cA1 ILE 51 HG23 0.14 -0.03 -0.33 -0.04 0.93 0.67 1l0cA1 ILE 51 HD13 0.17 0.03 -0.29 -0.04 0.88 0.75 1l0cA1 GLU 52 H 0.07 0.47 -0.20 -0.55 8.60 8.39 1l0cA1 GLU 52 HA 0.30 -0.00 0.38 -0.75 4.29 4.22 1l0cA1 GLU 52 HB2 0.00 0.17 0.13 -0.04 2.09 2.35 1l0cA1 GLU 52 HB3 0.23 -0.10 -0.01 -0.04 1.99 2.07 1l0cA1 GLU 52 HG2 0.60 -0.05 -0.03 -0.04 2.34 2.82 1l0cA1 GLU 52 HG3 0.28 0.25 -0.02 -0.04 2.34 2.81 1l0cA1 ARG 53 H -0.28 0.55 -0.24 -0.55 8.46 7.94 1l0cA1 ARG 53 HA -0.18 -0.05 0.38 -0.75 4.34 3.73 1l0cA1 ARG 53 HB2 -0.22 0.22 0.16 -0.04 1.90 2.01 1l0cA1 ARG 53 HB3 -0.16 -0.02 0.01 -0.04 1.80 1.58 1l0cA1 ARG 53 HG2 -0.54 -0.07 0.02 -0.04 1.67 1.05 1l0cA1 ARG 53 HG3 -1.07 0.24 0.04 -0.04 1.67 0.84 1l0cA1 ARG 53 HD2 -0.20 -0.05 -0.03 -0.04 3.22 2.90 1l0cA1 ARG 53 HD3 -0.21 0.00 0.00 -0.04 3.22 2.98 1l0cA1 GLU 54 H -0.10 0.32 -0.33 -0.55 8.60 7.94 1l0cA1 GLU 54 HA -0.08 0.10 0.70 -0.75 4.29 4.25 1l0cA1 GLU 54 HB2 -0.11 0.00 0.08 -0.04 2.09 2.02 1l0cA1 GLU 54 HB3 -0.14 0.06 0.19 -0.04 1.99 2.05 1l0cA1 GLU 54 HG2 -0.10 0.02 0.04 -0.04 2.34 2.25 1l0cA1 GLU 54 HG3 -0.15 -0.05 0.03 -0.04 2.34 2.13 1l0cA1 ALA 55 H -0.12 0.70 0.16 -0.55 8.40 8.59 1l0cA1 ALA 55 HA -0.26 0.05 0.42 -0.75 4.34 3.80 1l0cA1 ALA 55 HB3 -0.40 -0.03 0.06 -0.04 1.41 0.99 1l0cA1 PHE 56 H 0.04 0.56 -0.10 -0.55 8.34 8.29 1l0cA1 PHE 56 HA -0.00 0.22 1.15 -0.75 4.62 5.24 1l0cA1 PHE 56 HB2 0.02 -0.02 0.21 -0.04 3.15 3.32 1l0cA1 PHE 56 HB3 0.04 0.10 0.15 -0.04 3.06 3.30 1l0cA1 PHE 56 HD2 0.05 -0.03 0.06 -0.04 7.28 7.32 1l0cA1 PHE 56 HE2 0.05 -0.03 -0.03 -0.04 7.38 7.33 1l0cA1 PHE 56 HZ -0.03 0.05 0.04 -0.04 7.32 7.34 1l0cA1 ILE 57 H 0.12 0.38 0.11 -0.55 8.25 8.32 1l0cA1 ILE 57 HA 0.08 -0.07 0.43 -0.75 4.18 3.87 1l0cA1 ILE 57 HB -0.02 0.27 0.25 -0.04 1.89 2.35 1l0cA1 ILE 57 HG12 0.08 -0.08 -0.32 -0.04 1.49 1.14 1l0cA1 ILE 57 HG13 0.08 0.01 -0.20 -0.04 1.21 1.06 1l0cA1 ILE 57 HG23 0.02 -0.01 -0.19 -0.04 0.93 0.71 1l0cA1 ILE 57 HD13 -0.03 -0.02 -0.10 -0.04 0.88 0.70 1l0cA1 SER 58 H -0.01 0.49 0.01 -0.55 8.46 8.40 1l0cA1 SER 58 HA -0.01 0.01 0.37 -0.75 4.49 4.11 1l0cA1 SER 58 HB2 -0.03 -0.05 0.15 -0.04 3.95 3.97 1l0cA1 SER 58 HB3 -0.04 0.01 0.20 -0.04 3.93 4.06 1l0cA1 VAL 59 H 0.02 0.13 -1.03 -0.55 8.24 6.81 1l0cA1 VAL 59 HA -0.01 0.16 0.88 -0.75 4.13 4.40 1l0cA1 VAL 59 HB 0.03 0.13 0.18 -0.04 2.12 2.42 1l0cA1 VAL 59 HG13 0.00 -0.03 -0.09 -0.04 0.97 0.81 1l0cA1 VAL 59 HG23 -0.06 0.01 -0.10 -0.04 0.95 0.76 1l0cA1 SER 60 H 0.07 0.55 0.29 -0.55 8.46 8.82 1l0cA1 SER 60 HA 0.02 0.22 0.95 -0.75 4.49 4.93 1l0cA1 SER 60 HB2 0.05 -0.06 0.08 -0.04 3.95 3.98 1l0cA1 SER 60 HB3 0.05 -0.02 0.04 -0.04 3.93 3.96 1l0cA1 GLY 61 H 0.05 0.42 0.22 -0.55 8.43 8.57 1l0cA1 GLY 61 HA2 0.03 0.06 0.34 -0.51 4.01 3.93 1l0cA1 GLY 61 HA3 0.03 0.12 0.72 -0.51 4.01 4.38 1l0cA1 ASN 62 H 0.07 0.23 -0.03 -0.55 8.53 8.25 1l0cA1 ASN 62 HA 0.06 0.10 0.49 -0.75 4.76 4.66 1l0cA1 ASN 62 HB2 0.05 0.08 -0.43 -0.04 2.88 2.54 1l0cA1 ASN 62 HB3 0.06 -0.00 -0.24 -0.04 2.79 2.57 1l0cA1 ASN 62 HD21 0.03 -0.01 -0.02 -0.04 7.03 6.99 1l0cA1 ASN 62 HD22 0.04 -0.04 -0.10 -0.04 7.74 7.60 1l0cA1 CYS 63 H 0.04 0.29 0.08 -0.55 8.50 8.37 1l0cA1 CYS 63 HA -0.10 0.19 0.62 -0.75 4.58 4.54 1l0cA1 CYS 63 HB2 0.04 0.02 0.03 -0.04 2.97 3.02 1l0cA1 CYS 63 HB3 0.13 0.00 -0.26 -0.04 2.97 2.79 1l0cA1 PRO 64 HA -0.14 0.09 0.43 -0.51 4.44 4.31 1l0cA1 PRO 64 HB2 -0.13 0.11 -0.06 -0.04 2.28 2.15 1l0cA1 PRO 64 HB3 -0.32 0.11 0.16 -0.04 2.02 1.93 1l0cA1 PRO 64 HG2 -0.29 -0.05 0.05 -0.04 2.03 1.70 1l0cA1 PRO 64 HG3 -0.95 0.04 0.09 -0.04 2.03 1.18 1l0cA1 PRO 64 HD2 -0.91 0.04 0.21 -0.04 3.68 2.98 1l0cA1 PRO 64 HD3 -1.12 0.16 0.11 -0.04 3.65 2.76 1l0cA1 LEU 65 H -0.00 0.10 -0.28 -0.55 8.37 7.64 1l0cA1 LEU 65 HA 0.01 0.17 0.81 -0.75 4.35 4.59 1l0cA1 LEU 65 HB2 0.07 -0.06 -0.10 -0.04 1.64 1.50 1l0cA1 LEU 65 HB3 0.03 -0.04 -0.21 -0.04 1.64 1.38 1l0cA1 LEU 65 HG 0.04 -0.03 -0.76 -0.04 1.64 0.86 1l0cA1 LEU 65 HD13 0.09 -0.01 -0.20 -0.04 0.93 0.78 1l0cA1 LEU 65 HD23 0.12 0.05 -0.12 -0.04 0.89 0.90 1l0cA1 ASN 66 H -0.04 0.14 0.08 -0.55 8.53 8.17 1l0cA1 ASN 66 HA -0.15 0.19 0.58 -0.75 4.76 4.63 1l0cA1 ASN 66 HB2 -0.26 -0.04 0.15 -0.04 2.88 2.69 1l0cA1 ASN 66 HB3 -0.07 0.13 0.07 -0.04 2.79 2.88 1l0cA1 ASN 66 HD21 -0.08 0.06 0.01 -0.04 7.03 6.98 1l0cA1 ASN 66 HD22 -0.06 0.09 0.02 -0.04 7.74 7.76 1l0cA1 LEU 67 H -0.80 0.20 0.12 -0.55 8.37 7.34 1l0cA1 LEU 67 HA -0.24 0.11 0.28 -0.75 4.35 3.74 1l0cA1 LEU 67 HB2 -0.54 0.05 0.11 -0.04 1.64 1.21 1l0cA1 LEU 67 HB3 -0.29 0.00 0.08 -0.04 1.64 1.39 1l0cA1 LEU 67 HG -0.12 0.00 -0.18 -0.04 1.64 1.30 1l0cA1 LEU 67 HD13 -0.06 0.00 -0.15 -0.04 0.93 0.69 1l0cA1 LEU 67 HD23 -0.09 0.02 -0.04 -0.04 0.89 0.74 1l0cA1 ASP 68 H -0.19 0.10 -0.19 -0.55 8.40 7.57 1l0cA1 ASP 68 HA -0.11 0.11 0.42 -0.75 4.63 4.30 1l0cA1 ASP 68 HB2 -0.13 -0.01 0.02 -0.04 2.71 2.55 1l0cA1 ASP 68 HB3 -0.12 0.08 0.01 -0.04 2.70 2.63 1l0cA1 GLU 69 H -0.13 0.06 -0.25 -0.55 8.60 7.73 1l0cA1 GLU 69 HA -0.21 0.11 0.46 -0.75 4.29 3.90 1l0cA1 GLU 69 HB2 -0.06 -0.07 0.11 -0.04 2.09 2.03 1l0cA1 GLU 69 HB3 -0.07 0.15 0.06 -0.04 1.99 2.09 1l0cA1 GLU 69 HG2 -0.14 0.09 0.03 -0.04 2.34 2.28 1l0cA1 GLU 69 HG3 -0.11 -0.15 0.03 -0.04 2.34 2.07 1l0cA1 VAL 70 H -0.08 0.46 -0.30 -0.55 8.24 7.77 1l0cA1 VAL 70 HA 0.03 0.08 0.30 -0.75 4.13 3.79 1l0cA1 VAL 70 HB -0.06 0.07 0.05 -0.04 2.12 2.14 1l0cA1 VAL 70 HG13 -0.05 -0.01 -0.20 -0.04 0.97 0.67 1l0cA1 VAL 70 HG23 0.00 0.03 -0.24 -0.04 0.95 0.71 1l0cA1 GLN 71 H -0.07 0.51 -0.11 -0.55 8.47 8.25 1l0cA1 GLN 71 HA -0.03 -0.02 0.35 -0.75 4.36 3.91 1l0cA1 GLN 71 HB2 -0.05 0.08 0.11 -0.04 2.15 2.24 1l0cA1 GLN 71 HB3 -0.03 -0.02 0.03 -0.04 2.02 1.95 1l0cA1 GLN 71 HG2 -0.04 -0.05 0.07 -0.04 2.40 2.34 1l0cA1 GLN 71 HG3 -0.07 0.48 0.18 -0.04 2.39 2.94 1l0cA1 GLN 71 HE21 -0.04 -0.01 -0.04 -0.04 6.97 6.84 1l0cA1 GLN 71 HE22 -0.03 0.01 -0.01 -0.04 7.69 7.62 1l0cA1 HIS 72 H -0.05 0.52 -0.26 -0.55 8.41 8.07 1l0cA1 HIS 72 HA -0.16 -0.00 0.37 -0.75 4.63 4.08 1l0cA1 HIS 72 HB2 -0.27 0.03 0.14 -0.04 3.26 3.12 1l0cA1 HIS 72 HB3 -0.56 0.17 0.18 -0.04 3.20 2.95 1l0cA1 HIS 72 HD2 -0.14 -0.04 0.05 -0.04 6.97 6.79 1l0cA1 HIS 72 HE1 -0.09 0.07 0.01 -0.04 7.75 7.69 1l0cA1 PHE 73 H -0.28 0.45 -0.18 -0.55 8.34 7.77 1l0cA1 PHE 73 HA -0.35 0.01 0.47 -0.75 4.62 4.00 1l0cA1 PHE 73 HB2 -0.15 0.04 0.01 -0.04 3.15 3.01 1l0cA1 PHE 73 HB3 -0.18 0.15 -0.04 -0.04 3.06 2.95 1l0cA1 PHE 73 HD2 -0.30 -0.06 -0.09 -0.04 7.28 6.79 1l0cA1 PHE 73 HE2 -0.24 -0.01 -0.28 -0.04 7.38 6.80 1l0cA1 PHE 73 HZ -0.08 -0.01 -0.25 -0.04 7.32 6.94 1l0cA1 LEU 74 H 0.01 0.48 -0.24 -0.55 8.37 8.07 1l0cA1 LEU 74 HA 0.03 0.07 0.32 -0.75 4.35 4.02 1l0cA1 LEU 74 HB2 0.00 0.02 -0.08 -0.04 1.64 1.54 1l0cA1 LEU 74 HB3 0.02 -0.16 -0.31 -0.04 1.64 1.16 1l0cA1 LEU 74 HG 0.03 0.29 -0.07 -0.04 1.64 1.84 1l0cA1 LEU 74 HD13 0.01 -0.05 -0.28 -0.04 0.93 0.56 1l0cA1 LEU 74 HD23 0.06 0.00 -0.18 -0.04 0.89 0.73 1l0cA1 THR 75 H -0.06 0.24 -0.66 -0.55 8.28 7.25 1l0cA1 THR 75 HA -0.01 0.07 0.77 -0.75 4.39 4.46 1l0cA1 THR 75 HB -0.05 0.16 0.19 -0.04 4.32 4.58 1l0cA1 THR 75 HG23 -0.00 -0.03 -0.09 -0.04 1.22 1.05 1l0cA1 LEU 76 H -0.14 0.48 0.17 -0.55 8.37 8.34 1l0cA1 LEU 76 HA -0.02 0.08 0.60 -0.75 4.35 4.26 1l0cA1 LEU 76 HB2 -0.22 0.00 0.14 -0.04 1.64 1.53 1l0cA1 LEU 76 HB3 0.01 -0.05 0.06 -0.04 1.64 1.62 1l0cA1 LEU 76 HG -0.29 0.17 0.12 -0.04 1.64 1.59 1l0cA1 LEU 76 HD13 -0.06 -0.02 0.01 -0.04 0.93 0.82 1l0cA1 LEU 76 HD23 0.03 -0.02 -0.01 -0.04 0.89 0.85 1l0cA1 CYS 77 H -0.10 0.62 0.01 -0.55 8.50 8.49 1l0cA1 CYS 77 HA -0.06 0.15 0.78 -0.75 4.58 4.70 1l0cA1 CYS 77 HB2 -0.15 -0.08 0.17 -0.04 2.97 2.86 1l0cA1 CYS 77 HB3 -0.55 0.04 -0.03 -0.04 2.97 2.38 1l0cA1 PRO 78 HA 0.05 0.00 0.39 -0.51 4.44 4.38 1l0cA1 PRO 78 HB2 0.05 -0.05 0.02 -0.04 2.28 2.25 1l0cA1 PRO 78 HB3 0.04 0.23 0.19 -0.04 2.02 2.44 1l0cA1 PRO 78 HG2 0.02 -0.02 0.03 -0.04 2.03 2.02 1l0cA1 PRO 78 HG3 0.01 0.66 -0.07 -0.04 2.03 2.59 1l0cA1 PRO 78 HD2 0.02 0.05 -0.04 -0.04 3.68 3.66 1l0cA1 PRO 78 HD3 -0.01 0.12 -0.72 -0.04 3.65 3.00 1l0cA1 GLU 79 H 0.05 0.14 -0.29 -0.55 8.60 7.96 1l0cA1 GLU 79 HA 0.16 0.05 0.38 -0.75 4.29 4.14 1l0cA1 GLU 79 HB2 0.07 0.03 0.10 -0.04 2.09 2.25 1l0cA1 GLU 79 HB3 0.07 -0.02 0.08 -0.04 1.99 2.07 1l0cA1 GLU 79 HG2 0.05 0.07 -0.31 -0.04 2.34 2.10 1l0cA1 GLU 79 HG3 0.03 0.01 -0.05 -0.04 2.34 2.29 1l0cA1 LEU 80 H 0.08 0.54 -0.63 -0.55 8.37 7.82 1l0cA1 LEU 80 HA 0.15 0.17 0.75 -0.75 4.35 4.66 1l0cA1 LEU 80 HB2 0.05 0.29 -0.04 -0.04 1.64 1.89 1l0cA1 LEU 80 HB3 0.16 -0.14 -0.06 -0.04 1.64 1.55 1l0cA1 LEU 80 HG 0.05 -0.05 -0.16 -0.04 1.64 1.44 1l0cA1 LEU 80 HD13 0.11 -0.01 -0.18 -0.04 0.93 0.81 1l0cA1 LEU 80 HD23 0.04 0.04 -0.20 -0.04 0.89 0.73 1l0cA1 SER 81 H 0.19 0.52 -0.19 -0.55 8.46 8.44 1l0cA1 SER 81 HA 0.27 0.18 0.95 -0.75 4.49 5.13 1l0cA1 SER 81 HB2 0.14 -0.02 0.22 -0.04 3.95 4.26 1l0cA1 SER 81 HB3 0.12 -0.00 0.03 -0.04 3.93 4.03 1l0cA1 LEU 82 H 0.21 0.49 0.35 -0.55 8.37 8.87 1l0cA1 LEU 82 HA 0.13 0.16 0.60 -0.75 4.35 4.49 1l0cA1 LEU 82 HB2 0.35 0.09 -0.29 -0.04 1.64 1.75 1l0cA1 LEU 82 HB3 0.28 -0.09 -0.03 -0.04 1.64 1.76 1l0cA1 LEU 82 HG 0.19 -0.03 -0.13 -0.04 1.64 1.64 1l0cA1 LEU 82 HD13 -0.13 0.02 -0.14 -0.04 0.93 0.63 1l0cA1 LEU 82 HD23 0.18 0.00 -0.19 -0.04 0.89 0.85 1l0cA1 GLY 83 H 0.20 0.65 0.31 -0.55 8.43 9.05 1l0cA1 GLY 83 HA2 0.12 0.23 1.13 -0.51 4.01 4.98 1l0cA1 GLY 83 HA3 0.07 -0.03 0.36 -0.51 4.01 3.90 1l0cA1 TRP 84 H 0.01 0.60 0.39 -0.55 7.97 8.42 1l0cA1 TRP 84 HA -0.28 0.30 1.00 -0.75 4.62 4.89 1l0cA1 TRP 84 HB2 -0.13 0.01 -0.01 -0.04 3.23 3.06 1l0cA1 TRP 84 HB3 -0.23 -0.17 0.17 -0.04 3.23 2.96 1l0cA1 TRP 84 HD1 -0.31 0.08 -0.39 -0.04 7.22 6.56 1l0cA1 TRP 84 HE1 -0.21 0.04 -0.06 -0.04 10.20 9.93 1l0cA1 TRP 84 HE3 0.14 -0.00 -0.07 -0.04 7.59 7.63 1l0cA1 TRP 84 HZ2 0.08 0.03 -0.06 -0.04 7.44 7.46 1l0cA1 TRP 84 HZ3 0.26 -0.02 0.02 -0.04 7.13 7.34 1l0cA1 TRP 84 HH2 0.22 0.03 -0.06 -0.04 7.19 7.34 1l0cA1 PHE 85 H 0.29 0.69 0.31 -0.55 8.34 9.08 1l0cA1 PHE 85 HA 0.00 0.31 0.97 -0.75 4.62 5.15 1l0cA1 PHE 85 HB2 0.00 0.02 0.04 -0.04 3.15 3.17 1l0cA1 PHE 85 HB3 -0.00 -0.10 -0.25 -0.04 3.06 2.67 1l0cA1 PHE 85 HD2 -0.00 0.12 -0.32 -0.04 7.28 7.03 1l0cA1 PHE 85 HE2 0.02 0.04 -0.15 -0.04 7.38 7.26 1l0cA1 PHE 85 HZ 0.03 -0.04 -0.11 -0.04 7.32 7.15 1l0cA1 VAL 86 H -0.06 0.67 0.22 -0.55 8.24 8.52 1l0cA1 VAL 86 HA 0.12 0.45 1.06 -0.75 4.13 5.00 1l0cA1 VAL 86 HB -0.25 -0.02 0.15 -0.04 2.12 1.96 1l0cA1 VAL 86 HG13 0.09 0.03 -0.06 -0.04 0.97 0.99 1l0cA1 VAL 86 HG23 -0.20 -0.02 -0.07 -0.04 0.95 0.62 1l0cA1 GLU 87 H 0.07 0.54 0.14 -0.55 8.60 8.81 1l0cA1 GLU 87 HA 0.03 0.10 0.15 -0.75 4.29 3.82 1l0cA1 GLU 87 HB2 0.04 -0.01 -0.45 -0.04 2.09 1.63 1l0cA1 GLU 87 HB3 0.03 -0.00 0.26 -0.04 1.99 2.24 1l0cA1 GLU 87 HG2 0.03 -0.03 0.01 -0.04 2.34 2.31 1l0cA1 GLU 87 HG3 0.02 -0.01 0.03 -0.04 2.34 2.34 1l0cA1 GLY 88 H 0.07 0.16 -0.34 -0.55 8.43 7.78 1l0cA1 GLY 88 HA2 0.05 -0.01 0.15 -0.51 4.01 3.69 1l0cA1 GLY 88 HA3 0.03 0.08 0.32 -0.51 4.01 3.93 1l0cA1 ARG 89 H 0.09 0.22 -0.48 -0.55 8.46 7.74 1l0cA1 ARG 89 HA 0.10 0.11 0.86 -0.75 4.34 4.66 1l0cA1 ARG 89 HB2 -0.08 0.07 0.01 -0.04 1.90 1.87 1l0cA1 ARG 89 HB3 -0.06 -0.02 0.01 -0.04 1.80 1.69 1l0cA1 ARG 89 HG2 0.02 0.15 -0.48 -0.04 1.67 1.32 1l0cA1 ARG 89 HG3 -0.00 -0.03 -0.07 -0.04 1.67 1.53 1l0cA1 ARG 89 HD2 0.01 -0.08 0.01 -0.04 3.22 3.12 1l0cA1 ARG 89 HD3 0.04 0.11 0.04 -0.04 3.22 3.37 1l0cA1 LEU 90 H 0.01 0.11 0.10 -0.55 8.37 8.04 1l0cA1 LEU 90 HA -0.74 0.19 0.54 -0.75 4.35 3.57 1l0cA1 LEU 90 HB2 -0.26 0.00 0.06 -0.04 1.64 1.39 1l0cA1 LEU 90 HB3 -0.11 -0.03 0.06 -0.04 1.64 1.52 1l0cA1 LEU 90 HG -0.10 -0.06 -0.25 -0.04 1.64 1.19 1l0cA1 LEU 90 HD13 -0.65 0.09 0.04 -0.04 0.93 0.36 1l0cA1 LEU 90 HD23 -0.07 -0.00 -0.19 -0.04 0.89 0.58 1l0cA1 VAL 91 H -0.36 0.65 0.52 -0.55 8.24 8.50 1l0cA1 VAL 91 HA -0.34 0.15 0.97 -0.75 4.13 4.16 1l0cA1 VAL 91 HB -1.16 -0.08 0.13 -0.04 2.12 0.97 1l0cA1 VAL 91 HG13 -1.14 0.06 -0.12 -0.04 0.97 -0.28 1l0cA1 VAL 91 HG23 -0.81 0.04 -0.11 -0.04 0.95 0.02 1l0cA1 ALA 92 H -0.16 0.23 0.38 -0.55 8.40 8.31 1l0cA1 ALA 92 HA -0.10 0.22 0.80 -0.75 4.34 4.51 1l0cA1 ALA 92 HB3 -0.01 0.02 -0.01 -0.04 1.41 1.37 1l0cA1 PHE 93 H -0.36 0.55 0.36 -0.55 8.34 8.33 1l0cA1 PHE 93 HA 0.02 0.29 0.86 -0.75 4.62 5.05 1l0cA1 PHE 93 HB2 0.01 0.08 0.07 -0.04 3.15 3.27 1l0cA1 PHE 93 HB3 -0.06 -0.04 -0.25 -0.04 3.06 2.68 1l0cA1 PHE 93 HD2 -0.00 0.00 -0.44 -0.04 7.28 6.80 1l0cA1 PHE 93 HE2 0.05 -0.02 -0.21 -0.04 7.38 7.16 1l0cA1 PHE 93 HZ 0.17 -0.01 -0.17 -0.04 7.32 7.26 1l0cA1 ILE 94 H 0.19 0.65 0.43 -0.55 8.25 8.97 1l0cA1 ILE 94 HA -0.08 0.34 1.04 -0.75 4.18 4.72 1l0cA1 ILE 94 HB -0.24 -0.04 0.11 -0.04 1.89 1.68 1l0cA1 ILE 94 HG12 -0.20 0.03 0.04 -0.04 1.49 1.32 1l0cA1 ILE 94 HG13 -0.09 -0.11 -0.34 -0.04 1.21 0.63 1l0cA1 ILE 94 HG23 -0.84 0.03 -0.11 -0.04 0.93 -0.03 1l0cA1 ILE 94 HD13 -0.27 0.01 -0.15 -0.04 0.88 0.43 1l0cA1 ILE 95 H 0.06 0.45 0.27 -0.55 8.25 8.47 1l0cA1 ILE 95 HA 0.10 0.18 1.01 -0.75 4.18 4.71 1l0cA1 ILE 95 HB 0.15 -0.07 0.09 -0.04 1.89 2.01 1l0cA1 ILE 95 HG12 0.11 0.09 -0.07 -0.04 1.49 1.57 1l0cA1 ILE 95 HG13 0.35 -0.09 -0.47 -0.04 1.21 0.95 1l0cA1 ILE 95 HG23 0.03 0.02 -0.16 -0.04 0.93 0.78 1l0cA1 ILE 95 HD13 -0.07 -0.01 -0.14 -0.04 0.88 0.62 1l0cA1 GLY 96 H 0.07 0.44 0.15 -0.55 8.43 8.55 1l0cA1 GLY 96 HA2 0.04 0.10 1.16 -0.51 4.01 4.80 1l0cA1 GLY 96 HA3 0.11 0.04 0.35 -0.51 4.01 4.00 1l0cA1 SER 97 H 0.03 0.59 0.42 -0.55 8.46 8.95 1l0cA1 SER 97 HA -0.07 0.09 0.61 -0.75 4.49 4.37 1l0cA1 SER 97 HB2 0.07 -0.13 0.19 -0.04 3.95 4.04 1l0cA1 SER 97 HB3 -1.01 0.01 -0.19 -0.04 3.93 2.69 1l0cA1 LEU 98 H 0.64 0.07 0.18 -0.55 8.37 8.71 1l0cA1 LEU 98 HA 0.22 0.39 0.95 -0.75 4.35 5.17 1l0cA1 LEU 98 HB2 0.07 -0.06 -0.03 -0.04 1.64 1.58 1l0cA1 LEU 98 HB3 0.09 0.02 -0.07 -0.04 1.64 1.63 1l0cA1 LEU 98 HG 0.32 -0.11 -0.09 -0.04 1.64 1.72 1l0cA1 LEU 98 HD13 0.08 0.05 -0.09 -0.04 0.93 0.93 1l0cA1 LEU 98 HD23 0.13 0.01 -0.29 -0.04 0.89 0.70 1l0cA1 TRP 99 H 0.26 0.67 0.41 -0.55 7.97 8.76 1l0cA1 TRP 99 HA 0.05 0.08 0.82 -0.75 4.62 4.82 1l0cA1 TRP 99 HB2 0.06 0.09 -0.08 -0.04 3.23 3.25 1l0cA1 TRP 99 HB3 -0.03 0.04 0.01 -0.04 3.23 3.22 1l0cA1 TRP 99 HD1 -0.12 0.15 -0.23 -0.04 7.22 6.98 1l0cA1 TRP 99 HE1 -0.06 0.61 -0.15 -0.04 10.20 10.55 1l0cA1 TRP 99 HE3 0.08 0.18 0.12 -0.04 7.59 7.94 1l0cA1 TRP 99 HZ2 -0.01 0.03 -0.00 -0.04 7.44 7.42 1l0cA1 TRP 99 HZ3 0.06 0.04 -0.09 -0.04 7.13 7.11 1l0cA1 TRP 99 HH2 0.02 -0.03 -0.06 -0.04 7.19 7.09 1l0cA1 ASP 100 H -1.14 0.14 0.10 -0.55 8.40 6.94 1l0cA1 ASP 100 HA -0.34 0.17 1.07 -0.75 4.63 4.78 1l0cA1 ASP 100 HB2 -0.32 0.09 0.11 -0.04 2.71 2.55 1l0cA1 ASP 100 HB3 -0.29 -0.03 -0.10 -0.04 2.70 2.23 1l0cA1 GLU 101 H -1.53 0.17 -0.10 -0.55 8.60 6.59 1l0cA1 GLU 101 HA -0.32 0.22 0.86 -0.75 4.29 4.29 1l0cA1 GLU 101 HB2 -0.16 0.12 -0.01 -0.04 2.09 2.00 1l0cA1 GLU 101 HB3 -0.09 -0.05 0.09 -0.04 1.99 1.89 1l0cA1 GLU 101 HG2 -0.44 0.16 -0.19 -0.04 2.34 1.82 1l0cA1 GLU 101 HG3 -1.34 -0.14 -0.22 -0.04 2.34 0.60 1l0cA1 GLU 102 H -0.06 0.12 0.10 -0.55 8.60 8.22 1l0cA1 GLU 102 HA -0.06 0.11 0.34 -0.75 4.29 3.92 1l0cA1 GLU 102 HB2 -0.01 0.02 0.09 -0.04 2.09 2.14 1l0cA1 GLU 102 HB3 0.03 -0.06 0.09 -0.04 1.99 2.01 1l0cA1 GLU 102 HG2 0.09 0.03 -0.28 -0.04 2.34 2.14 1l0cA1 GLU 102 HG3 0.01 0.02 0.00 -0.04 2.34 2.34 1l0cA1 ARG 103 H 0.15 0.02 -0.12 -0.55 8.46 7.96 1l0cA1 ARG 103 HA 0.21 0.27 0.96 -0.75 4.34 5.02 1l0cA1 ARG 103 HB2 0.13 -0.06 -0.02 -0.04 1.90 1.90 1l0cA1 ARG 103 HB3 0.11 0.05 0.05 -0.04 1.80 1.97 1l0cA1 ARG 103 HG2 0.20 0.14 -0.13 -0.04 1.67 1.84 1l0cA1 ARG 103 HG3 0.11 -0.11 -0.20 -0.04 1.67 1.44 1l0cA1 ARG 103 HD2 0.08 0.01 -0.04 -0.04 3.22 3.23 1l0cA1 ARG 103 HD3 0.07 -0.05 -0.03 -0.04 3.22 3.17 1l0cA1 LEU 104 H 0.06 0.16 0.10 -0.55 8.37 8.14 1l0cA1 LEU 104 HA -0.44 0.07 0.52 -0.75 4.35 3.75 1l0cA1 LEU 104 HB2 -0.14 0.00 0.09 -0.04 1.64 1.54 1l0cA1 LEU 104 HB3 -0.26 -0.03 -0.12 -0.04 1.64 1.19 1l0cA1 LEU 104 HG -0.80 0.05 -0.11 -0.04 1.64 0.74 1l0cA1 LEU 104 HD13 -0.89 0.01 -0.16 -0.04 0.93 -0.14 1l0cA1 LEU 104 HD23 -0.40 0.02 -0.20 -0.04 0.89 0.28 1l0cA1 THR 105 H -0.47 0.13 0.15 -0.55 8.28 7.55 1l0cA1 THR 105 HA -0.03 0.26 0.85 -0.75 4.39 4.72 1l0cA1 THR 105 HB 0.06 -0.06 0.12 -0.04 4.32 4.41 1l0cA1 THR 105 HG23 0.22 0.08 -0.19 -0.04 1.22 1.29 1l0cA1 GLN 106 H -0.01 0.21 0.10 -0.55 8.47 8.23 1l0cA1 GLN 106 HA -0.05 0.13 0.37 -0.75 4.36 4.05 1l0cA1 GLN 106 HB2 0.00 0.05 0.12 -0.04 2.15 2.28 1l0cA1 GLN 106 HB3 0.01 -0.01 0.07 -0.04 2.02 2.05 1l0cA1 GLN 106 HG2 0.01 0.03 0.01 -0.04 2.40 2.41 1l0cA1 GLN 106 HG3 -0.00 0.01 -0.01 -0.04 2.39 2.35 1l0cA1 GLN 106 HE21 0.01 0.36 0.16 -0.04 6.97 7.47 1l0cA1 GLN 106 HE22 0.00 -0.02 0.06 -0.04 7.69 7.69 1l0cA1 GLU 107 H 0.01 0.05 -0.14 -0.55 8.60 7.98 1l0cA1 GLU 107 HA 0.02 0.14 0.41 -0.75 4.29 4.11 1l0cA1 GLU 107 HB2 0.10 0.06 -0.00 -0.04 2.09 2.22 1l0cA1 GLU 107 HB3 0.07 0.02 0.06 -0.04 1.99 2.10 1l0cA1 GLU 107 HG2 0.16 -0.08 -0.00 -0.04 2.34 2.38 1l0cA1 GLU 107 HG3 0.21 0.04 -0.17 -0.04 2.34 2.37 1l0cA1 SER 108 H -0.32 0.02 -0.32 -0.55 8.46 7.30 1l0cA1 SER 108 HA -0.35 0.04 0.28 -0.75 4.49 3.70 1l0cA1 SER 108 HB2 -1.80 0.08 0.06 -0.04 3.95 2.25 1l0cA1 SER 108 HB3 -2.48 -0.13 0.11 -0.04 3.93 1.39 1l0cA1 LEU 109 H -0.10 0.22 -0.75 -0.55 8.37 7.20 1l0cA1 LEU 109 HA 0.06 0.03 0.34 -0.75 4.35 4.03 1l0cA1 LEU 109 HB2 -0.03 0.37 0.18 -0.04 1.64 2.12 1l0cA1 LEU 109 HB3 0.03 -0.04 0.01 -0.04 1.64 1.60 1l0cA1 LEU 109 HG 0.01 0.03 0.03 -0.04 1.64 1.67 1l0cA1 LEU 109 HD13 -0.09 -0.01 -0.01 -0.04 0.93 0.78 1l0cA1 LEU 109 HD23 -0.03 -0.02 0.04 -0.04 0.89 0.84 1l0cA1 ALA 110 H 0.10 0.32 -0.13 -0.55 8.40 8.14 1l0cA1 ALA 110 HA 0.27 0.24 0.93 -0.75 4.34 5.03 1l0cA1 ALA 110 HB3 -0.01 -0.03 0.08 -0.04 1.41 1.42 1l0cA1 LEU 111 H 0.32 0.39 -0.28 -0.55 8.37 8.25 1l0cA1 LEU 111 HA 0.36 0.21 1.09 -0.75 4.35 5.26 1l0cA1 LEU 111 HB2 0.31 -0.04 -0.06 -0.04 1.64 1.81 1l0cA1 LEU 111 HB3 0.33 -0.02 -0.12 -0.04 1.64 1.79 1l0cA1 LEU 111 HG 0.16 0.03 -0.27 -0.04 1.64 1.52 1l0cA1 LEU 111 HD13 0.24 -0.05 -0.19 -0.04 0.93 0.89 1l0cA1 LEU 111 HD23 0.15 0.03 -0.03 -0.04 0.89 1.00 1l0cA1 HIS 112 H 0.36 0.22 0.12 -0.55 8.41 8.57 1l0cA1 HIS 112 HA 0.24 0.23 0.89 -0.75 4.63 5.24 1l0cA1 HIS 112 HB2 0.30 0.05 -0.04 -0.04 3.26 3.53 1l0cA1 HIS 112 HB3 0.15 -0.02 0.14 -0.04 3.20 3.43 1l0cA1 HIS 112 HD2 0.05 0.00 -0.06 -0.04 6.97 6.92 1l0cA1 HIS 112 HE1 0.06 0.06 -0.05 -0.04 7.75 7.78 1l0cA1 ARG 113 H 0.14 0.65 0.07 -0.55 8.46 8.77 1l0cA1 ARG 113 HA -0.06 0.19 0.80 -0.75 4.34 4.51 1l0cA1 ARG 113 HB2 0.02 -0.00 -0.08 -0.04 1.90 1.80 1l0cA1 ARG 113 HB3 -0.12 -0.05 -0.01 -0.04 1.80 1.57 1l0cA1 ARG 113 HG2 0.29 0.04 -0.21 -0.04 1.67 1.75 1l0cA1 ARG 113 HG3 -0.09 -0.19 -0.00 -0.04 1.67 1.35 1l0cA1 ARG 113 HD2 -0.13 -0.01 -0.03 -0.04 3.22 3.01 1l0cA1 ARG 113 HD3 0.00 0.09 -0.02 -0.04 3.22 3.25 1l0cA1 PRO 114 HA -0.26 0.10 0.36 -0.51 4.44 4.13 1l0cA1 PRO 114 HB2 -0.08 -0.00 0.02 -0.04 2.28 2.17 1l0cA1 PRO 114 HB3 -0.06 0.06 0.08 -0.04 2.02 2.07 1l0cA1 PRO 114 HG2 -0.06 0.03 0.08 -0.04 2.03 2.05 1l0cA1 PRO 114 HG3 -0.22 0.06 0.02 -0.04 2.03 1.86 1l0cA1 PRO 114 HD2 -0.11 0.03 0.22 -0.04 3.68 3.78 1l0cA1 PRO 114 HD3 -0.19 0.59 0.22 -0.04 3.65 4.23 1l0cA1 ARG 115 H -0.13 0.00 -0.34 -0.55 8.46 7.44 1l0cA1 ARG 115 HA -0.12 0.18 0.59 -0.75 4.34 4.23 1l0cA1 ARG 115 HB2 -0.15 -0.06 -0.04 -0.04 1.90 1.62 1l0cA1 ARG 115 HB3 -0.14 0.03 0.07 -0.04 1.80 1.71 1l0cA1 ARG 115 HG2 -0.08 -0.08 -0.05 -0.04 1.67 1.42 1l0cA1 ARG 115 HG3 -0.08 -0.02 -0.01 -0.04 1.67 1.53 1l0cA1 ARG 115 HD2 -0.04 -0.02 -0.02 -0.04 3.22 3.09 1l0cA1 ARG 115 HD3 -0.06 0.00 0.00 -0.04 3.22 3.12 1l0cA1 GLY 116 H -0.16 0.32 -0.42 -0.55 8.43 7.63 1l0cA1 GLY 116 HA2 -0.30 -0.03 0.30 -0.51 4.01 3.48 1l0cA1 GLY 116 HA3 -0.13 -0.04 -0.03 -0.51 4.01 3.29 1l0cA1 HIS 117 H -0.09 0.11 0.23 -0.55 8.41 8.11 1l0cA1 HIS 117 HA -0.01 0.30 0.76 -0.75 4.63 4.93 1l0cA1 HIS 117 HB2 -0.05 -0.10 0.10 -0.04 3.26 3.17 1l0cA1 HIS 117 HB3 -0.03 0.01 0.29 -0.04 3.20 3.43 1l0cA1 HIS 117 HD2 -0.02 0.03 0.07 -0.04 6.97 7.01 1l0cA1 HIS 117 HE1 -0.04 -0.09 0.00 -0.04 7.75 7.59 1l0cA1 SER 118 H 0.06 0.28 0.14 -0.55 8.46 8.39 1l0cA1 SER 118 HA 0.08 0.32 1.12 -0.75 4.49 5.25 1l0cA1 SER 118 HB2 0.14 -0.00 0.11 -0.04 3.95 4.16 1l0cA1 SER 118 HB3 0.11 0.00 -0.18 -0.04 3.93 3.82 1l0cA1 ALA 119 H 0.10 0.82 0.36 -0.55 8.40 9.14 1l0cA1 ALA 119 HA 0.16 0.10 0.64 -0.75 4.34 4.49 1l0cA1 ALA 119 HB3 0.14 0.01 0.11 -0.04 1.41 1.63 1l0cA1 HIS 120 H 0.24 0.82 0.44 -0.55 8.41 9.37 1l0cA1 HIS 120 HA -0.02 0.12 0.72 -0.75 4.63 4.70 1l0cA1 HIS 120 HB2 0.04 -0.10 -0.06 -0.04 3.26 3.10 1l0cA1 HIS 120 HB3 -0.03 0.09 0.09 -0.04 3.20 3.30 1l0cA1 HIS 120 HD2 -0.42 0.04 -0.11 -0.04 6.97 6.43 1l0cA1 HIS 120 HE1 -0.50 -0.02 -0.16 -0.04 7.75 7.03 1l0cA1 LEU 121 H 0.12 0.70 0.36 -0.55 8.37 9.00 1l0cA1 LEU 121 HA -0.03 0.04 0.52 -0.75 4.35 4.12 1l0cA1 LEU 121 HB2 -0.11 -0.01 0.21 -0.04 1.64 1.68 1l0cA1 LEU 121 HB3 -0.14 -0.07 -0.06 -0.04 1.64 1.33 1l0cA1 LEU 121 HG -0.02 -0.02 -0.09 -0.04 1.64 1.47 1l0cA1 LEU 121 HD13 -0.28 -0.01 -0.10 -0.04 0.93 0.50 1l0cA1 LEU 121 HD23 0.25 0.05 -0.09 -0.04 0.89 1.06 1l0cA1 HIS 122 H -0.04 0.56 0.50 -0.55 8.41 8.89 1l0cA1 HIS 122 HA -0.30 0.04 0.53 -0.75 4.63 4.15 1l0cA1 HIS 122 HB2 -0.22 0.18 0.16 -0.04 3.26 3.33 1l0cA1 HIS 122 HB3 -0.17 -0.09 -0.02 -0.04 3.20 2.88 1l0cA1 HIS 122 HD2 -0.63 0.04 0.16 -0.04 6.97 6.49 1l0cA1 HIS 122 HE1 -0.22 0.20 0.01 -0.04 7.75 7.69 1l0cA1 ALA 123 H 0.00 0.27 0.14 -0.55 8.40 8.26 1l0cA1 ALA 123 HA -0.01 0.13 0.59 -0.75 4.34 4.29 1l0cA1 ALA 123 HB3 0.15 0.00 -0.12 -0.04 1.41 1.41 1l0cA1 LEU 124 H 0.11 0.30 0.14 -0.55 8.37 8.38 1l0cA1 LEU 124 HA -0.25 0.32 0.93 -0.75 4.35 4.59 1l0cA1 LEU 124 HB2 -0.08 0.06 -0.02 -0.04 1.64 1.55 1l0cA1 LEU 124 HB3 0.04 -0.02 0.07 -0.04 1.64 1.69 1l0cA1 LEU 124 HG -0.09 -0.06 -0.30 -0.04 1.64 1.15 1l0cA1 LEU 124 HD13 -0.13 0.00 0.00 -0.04 0.93 0.76 1l0cA1 LEU 124 HD23 0.10 -0.00 -0.08 -0.04 0.89 0.87 1l0cA1 ALA 125 H -0.66 0.52 0.29 -0.55 8.40 8.01 1l0cA1 ALA 125 HA -0.28 0.11 0.60 -0.75 4.34 4.02 1l0cA1 ALA 125 HB3 -0.31 0.03 -0.13 -0.04 1.41 0.95 1l0cA1 VAL 126 H -0.21 0.29 0.16 -0.55 8.24 7.93 1l0cA1 VAL 126 HA -0.13 0.19 1.05 -0.75 4.13 4.48 1l0cA1 VAL 126 HB -0.12 -0.05 0.07 -0.04 2.12 1.98 1l0cA1 VAL 126 HG13 -0.07 0.06 -0.15 -0.04 0.97 0.77 1l0cA1 VAL 126 HG23 -0.10 -0.06 -0.15 -0.04 0.95 0.60 1l0cA1 HIS 127 H 0.01 0.86 0.24 -0.55 8.41 8.98 1l0cA1 HIS 127 HA -0.02 -0.00 0.39 -0.75 4.63 4.25 1l0cA1 HIS 127 HB2 -0.09 0.08 0.20 -0.04 3.26 3.40 1l0cA1 HIS 127 HB3 0.03 -0.00 0.16 -0.04 3.20 3.34 1l0cA1 HIS 127 HD2 0.00 0.05 0.04 -0.04 6.97 7.02 1l0cA1 HIS 127 HE1 0.07 0.07 0.02 -0.04 7.75 7.86 1l0cA1 ARG 128 H -0.55 0.14 0.21 -0.55 8.46 7.71 1l0cA1 ARG 128 HA -0.12 0.11 0.43 -0.75 4.34 4.01 1l0cA1 ARG 128 HB2 -0.23 0.03 0.15 -0.04 1.90 1.81 1l0cA1 ARG 128 HB3 -0.30 0.00 0.13 -0.04 1.80 1.58 1l0cA1 ARG 128 HG2 -0.09 0.02 -0.22 -0.04 1.67 1.34 1l0cA1 ARG 128 HG3 -0.11 0.02 0.06 -0.04 1.67 1.60 1l0cA1 ARG 128 HD2 -0.09 0.03 -0.00 -0.04 3.22 3.12 1l0cA1 ARG 128 HD3 -0.12 -0.01 0.01 -0.04 3.22 3.06 1l0cA1 SER 129 H 0.46 0.06 -0.20 -0.55 8.46 8.24 1l0cA1 SER 129 HA -0.07 0.17 0.62 -0.75 4.49 4.46 1l0cA1 SER 129 HB2 0.07 0.00 0.00 -0.04 3.95 3.98 1l0cA1 SER 129 HB3 -0.24 0.05 0.14 -0.04 3.93 3.83 1l0cA1 PHE 130 H 0.25 0.46 -0.47 -0.55 8.34 8.03 1l0cA1 PHE 130 HA -0.09 0.29 0.98 -0.75 4.62 5.06 1l0cA1 PHE 130 HB2 -0.12 0.04 0.03 -0.04 3.15 3.07 1l0cA1 PHE 130 HB3 -0.23 -0.08 0.16 -0.04 3.06 2.86 1l0cA1 PHE 130 HD2 -0.10 -0.09 -0.11 -0.04 7.28 6.94 1l0cA1 PHE 130 HE2 -0.27 -0.01 -0.05 -0.04 7.38 7.01 1l0cA1 PHE 130 HZ -0.15 0.04 -0.04 -0.04 7.32 7.12 1l0cA1 ARG 131 H -0.01 0.24 -0.11 -0.55 8.46 8.02 1l0cA1 ARG 131 HA -0.04 -0.03 0.57 -0.75 4.34 4.10 1l0cA1 ARG 131 HB2 -0.07 0.12 0.06 -0.04 1.90 1.97 1l0cA1 ARG 131 HB3 -0.08 -0.13 0.14 -0.04 1.80 1.68 1l0cA1 ARG 131 HG2 -0.09 -0.12 -0.02 -0.04 1.67 1.39 1l0cA1 ARG 131 HG3 -0.05 0.21 -0.07 -0.04 1.67 1.71 1l0cA1 ARG 131 HD2 -0.11 0.04 0.04 -0.04 3.22 3.15 1l0cA1 ARG 131 HD3 -0.14 -0.06 0.04 -0.04 3.22 3.02 1l0cA1 GLN 132 H -0.05 0.08 0.16 -0.55 8.47 8.11 1l0cA1 GLN 132 HA -0.01 -0.04 0.36 -0.75 4.36 3.91 1l0cA1 GLN 132 HB2 -0.04 0.17 -0.29 -0.04 2.15 1.94 1l0cA1 GLN 132 HB3 -0.02 0.04 0.24 -0.04 2.02 2.24 1l0cA1 GLN 132 HG2 -0.06 -0.07 0.02 -0.04 2.40 2.25 1l0cA1 GLN 132 HG3 -0.04 0.06 -0.01 -0.04 2.39 2.35 1l0cA1 GLN 132 HE21 -0.02 0.01 0.02 -0.04 6.97 6.94 1l0cA1 GLN 132 HE22 -0.03 0.02 0.02 -0.04 7.69 7.66 1l0cA1 GLN 133 H 0.00 -0.07 -0.23 -0.55 8.47 7.63 1l0cA1 GLN 133 HA 0.02 0.28 0.84 -0.75 4.36 4.74 1l0cA1 GLN 133 HB2 -0.02 -0.01 -0.03 -0.04 2.15 2.05 1l0cA1 GLN 133 HB3 0.01 -0.00 0.15 -0.04 2.02 2.14 1l0cA1 GLN 133 HG2 -0.02 0.09 -0.20 -0.04 2.40 2.23 1l0cA1 GLN 133 HG3 -0.04 0.29 -0.39 -0.04 2.39 2.21 1l0cA1 GLN 133 HE21 -0.06 -0.02 -0.01 -0.04 6.97 6.84 1l0cA1 GLN 133 HE22 -0.04 0.02 -0.03 -0.04 7.69 7.60 1l0cA1 GLY 134 H 0.06 0.03 -0.02 -0.55 8.43 7.96 1l0cA1 GLY 134 HA2 0.16 0.02 0.32 -0.51 4.01 4.00 1l0cA1 GLY 134 HA3 0.15 0.27 0.46 -0.51 4.01 4.38 1l0cA1 LYS 135 H 0.03 0.17 -0.43 -0.55 8.42 7.64 1l0cA1 LYS 135 HA 0.36 0.11 0.31 -0.75 4.32 4.35 1l0cA1 LYS 135 HB2 -0.17 0.01 0.05 -0.04 1.87 1.73 1l0cA1 LYS 135 HB3 -0.49 0.01 -0.02 -0.04 1.79 1.24 1l0cA1 LYS 135 HG2 -0.57 0.02 -0.02 -0.04 1.46 0.84 1l0cA1 LYS 135 HG3 -0.18 0.02 -0.05 -0.04 1.46 1.21 1l0cA1 LYS 135 HD2 -0.35 0.11 0.03 -0.04 1.69 1.43 1l0cA1 LYS 135 HD3 -1.41 -0.06 -0.04 -0.04 1.68 0.13 1l0cA1 LYS 135 HE2 -0.09 0.06 0.01 -0.04 2.99 2.92 1l0cA1 LYS 135 HE3 -0.09 0.01 -0.00 -0.04 2.99 2.86 1l0cA1 GLY 136 H 0.08 0.04 -0.19 -0.55 8.43 7.81 1l0cA1 GLY 136 HA2 0.10 0.11 0.34 -0.51 4.01 4.05 1l0cA1 GLY 136 HA3 0.07 0.06 0.21 -0.51 4.01 3.84 1l0cA1 SER 137 H 0.30 0.09 -0.29 -0.55 8.46 8.02 1l0cA1 SER 137 HA 0.49 0.11 0.43 -0.75 4.49 4.77 1l0cA1 SER 137 HB2 0.36 0.10 0.08 -0.04 3.95 4.44 1l0cA1 SER 137 HB3 0.48 0.08 0.00 -0.04 3.93 4.45 1l0cA1 VAL 138 H 0.38 0.53 -0.09 -0.55 8.24 8.51 1l0cA1 VAL 138 HA 0.38 0.07 0.40 -0.75 4.13 4.23 1l0cA1 VAL 138 HB 0.65 0.03 0.10 -0.04 2.12 2.87 1l0cA1 VAL 138 HG13 0.18 -0.00 -0.18 -0.04 0.97 0.93 1l0cA1 VAL 138 HG23 0.32 0.03 -0.03 -0.04 0.95 1.23 1l0cA1 LEU 139 H 0.42 0.63 -0.13 -0.55 8.37 8.75 1l0cA1 LEU 139 HA 0.32 0.02 0.29 -0.75 4.35 4.22 1l0cA1 LEU 139 HB2 0.46 0.06 0.03 -0.04 1.64 2.14 1l0cA1 LEU 139 HB3 0.20 0.05 0.00 -0.04 1.64 1.86 1l0cA1 LEU 139 HG 0.21 0.00 -0.22 -0.04 1.64 1.60 1l0cA1 LEU 139 HD13 0.40 -0.02 -0.26 -0.04 0.93 1.01 1l0cA1 LEU 139 HD23 0.08 -0.00 -0.28 -0.04 0.89 0.64 1l0cA1 LEU 140 H 0.17 0.50 -0.27 -0.55 8.37 8.22 1l0cA1 LEU 140 HA 0.04 0.02 0.37 -0.75 4.35 4.02 1l0cA1 LEU 140 HB2 -0.19 0.00 0.08 -0.04 1.64 1.49 1l0cA1 LEU 140 HB3 -0.32 0.06 0.13 -0.04 1.64 1.47 1l0cA1 LEU 140 HG -0.78 0.05 -0.21 -0.04 1.64 0.66 1l0cA1 LEU 140 HD13 -0.04 -0.02 -0.02 -0.04 0.93 0.82 1l0cA1 LEU 140 HD23 -1.25 -0.01 -0.09 -0.04 0.89 -0.51 1l0cA1 TRP 141 H 0.38 0.57 -0.18 -0.55 7.97 8.19 1l0cA1 TRP 141 HA 0.07 0.06 0.43 -0.75 4.62 4.43 1l0cA1 TRP 141 HB2 0.15 0.10 0.18 -0.04 3.23 3.62 1l0cA1 TRP 141 HB3 0.04 -0.03 -0.04 -0.04 3.23 3.16 1l0cA1 TRP 141 HD1 0.16 -0.01 -0.07 -0.04 7.22 7.26 1l0cA1 TRP 141 HE1 -0.56 -0.01 -0.05 -0.04 10.20 9.54 1l0cA1 TRP 141 HE3 -0.27 -0.06 0.06 -0.04 7.59 7.28 1l0cA1 TRP 141 HZ2 -0.23 0.25 0.12 -0.04 7.44 7.54 1l0cA1 TRP 141 HZ3 0.09 0.01 -0.01 -0.04 7.13 7.18 1l0cA1 TRP 141 HH2 0.01 0.02 -0.05 -0.04 7.19 7.14 1l0cA1 ARG 142 H 0.26 0.61 -0.14 -0.55 8.46 8.64 1l0cA1 ARG 142 HA 0.18 0.02 0.40 -0.75 4.34 4.19 1l0cA1 ARG 142 HB2 -0.04 -0.02 0.06 -0.04 1.90 1.86 1l0cA1 ARG 142 HB3 0.10 0.07 0.09 -0.04 1.80 2.01 1l0cA1 ARG 142 HG2 0.03 0.00 -0.22 -0.04 1.67 1.45 1l0cA1 ARG 142 HG3 0.02 -0.02 0.03 -0.04 1.67 1.65 1l0cA1 ARG 142 HD2 -0.44 -0.00 -0.03 -0.04 3.22 2.70 1l0cA1 ARG 142 HD3 -0.59 -0.05 -0.07 -0.04 3.22 2.47 1l0cA1 TYR 143 H 0.26 0.51 -0.36 -0.55 8.29 8.15 1l0cA1 TYR 143 HA 0.15 0.01 0.39 -0.75 4.56 4.35 1l0cA1 TYR 143 HB2 0.09 0.02 0.02 -0.04 3.06 3.15 1l0cA1 TYR 143 HB3 0.06 0.12 0.11 -0.04 2.98 3.24 1l0cA1 TYR 143 HD2 0.09 0.01 -0.24 -0.04 7.15 6.96 1l0cA1 TYR 143 HE2 0.11 0.02 -0.36 -0.04 6.85 6.58 1l0cA1 LEU 144 H 0.14 0.59 -0.09 -0.55 8.37 8.46 1l0cA1 LEU 144 HA 0.06 0.01 0.35 -0.75 4.35 4.01 1l0cA1 LEU 144 HB2 -0.07 0.09 0.15 -0.04 1.64 1.77 1l0cA1 LEU 144 HB3 0.01 0.01 -0.03 -0.04 1.64 1.58 1l0cA1 LEU 144 HG 0.09 0.03 0.03 -0.04 1.64 1.75 1l0cA1 LEU 144 HD13 -0.30 -0.01 -0.04 -0.04 0.93 0.54 1l0cA1 LEU 144 HD23 0.02 -0.01 -0.07 -0.04 0.89 0.78 1l0cA1 HIS 145 H -0.02 0.39 -0.30 -0.55 8.41 7.94 1l0cA1 HIS 145 HA 0.08 0.08 0.43 -0.75 4.63 4.46 1l0cA1 HIS 145 HB2 0.12 0.07 0.09 -0.04 3.26 3.50 1l0cA1 HIS 145 HB3 0.07 -0.04 -0.01 -0.04 3.20 3.18 1l0cA1 HIS 145 HD2 0.17 0.02 -0.10 -0.04 6.97 7.02 1l0cA1 HIS 145 HE1 0.01 -0.07 -0.05 -0.04 7.75 7.58 1l0cA1 HIS 146 H 0.18 0.45 -0.18 -0.55 8.41 8.31 1l0cA1 HIS 146 HA 0.01 -0.01 0.40 -0.75 4.63 4.28 1l0cA1 HIS 146 HB2 0.01 -0.01 0.11 -0.04 3.26 3.34 1l0cA1 HIS 146 HB3 -0.14 0.07 0.23 -0.04 3.20 3.32 1l0cA1 HIS 146 HD2 -0.25 -0.03 -0.11 -0.04 6.97 6.54 1l0cA1 HIS 146 HE1 0.02 -0.09 0.04 -0.04 7.75 7.67 1l0cA1 VAL 147 H -0.21 0.65 -0.04 -0.55 8.24 8.10 1l0cA1 VAL 147 HA -0.31 0.05 0.53 -0.75 4.13 3.65 1l0cA1 VAL 147 HB -0.11 -0.07 0.01 -0.04 2.12 1.92 1l0cA1 VAL 147 HG13 -0.47 0.01 -0.02 -0.04 0.97 0.44 1l0cA1 VAL 147 HG23 -0.14 0.09 -0.06 -0.04 0.95 0.80 1l0cA1 GLY 148 H -0.03 0.29 -0.46 -0.55 8.43 7.68 1l0cA1 GLY 148 HA2 -0.01 0.14 0.38 -0.51 4.01 4.01 1l0cA1 GLY 148 HA3 0.04 0.01 0.30 -0.51 4.01 3.84 1l0cA1 ALA 149 H -0.07 0.22 -0.65 -0.55 8.40 7.35 1l0cA1 ALA 149 HA -0.02 0.01 0.50 -0.75 4.34 4.08 1l0cA1 ALA 149 HB3 -0.05 0.02 0.09 -0.04 1.41 1.43 1l0cA1 GLN 150 H -0.11 0.22 -0.31 -0.55 8.47 7.73 1l0cA1 GLN 150 HA -0.05 0.02 0.47 -0.75 4.36 4.05 1l0cA1 GLN 150 HB2 -0.05 0.10 0.16 -0.04 2.15 2.32 1l0cA1 GLN 150 HB3 -0.03 -0.13 0.05 -0.04 2.02 1.86 1l0cA1 GLN 150 HG2 -0.14 -0.04 0.04 -0.04 2.40 2.21 1l0cA1 GLN 150 HG3 -0.23 0.14 0.20 -0.04 2.39 2.45 1l0cA1 GLN 150 HE21 -0.04 -0.08 -0.20 -0.04 6.97 6.61 1l0cA1 GLN 150 HE22 -0.40 0.07 -0.01 -0.04 7.69 7.31 1l0cA1 PRO 151 HA -0.01 0.09 0.34 -0.51 4.44 4.35 1l0cA1 PRO 151 HB2 0.01 -0.09 0.13 -0.04 2.28 2.28 1l0cA1 PRO 151 HB3 0.00 -0.00 0.07 -0.04 2.02 2.05 1l0cA1 PRO 151 HG2 -0.00 -0.03 0.11 -0.04 2.03 2.07 1l0cA1 PRO 151 HG3 -0.01 0.07 0.14 -0.04 2.03 2.19 1l0cA1 PRO 151 HD2 -0.01 0.01 0.20 -0.04 3.68 3.84 1l0cA1 PRO 151 HD3 -0.02 0.23 0.30 -0.04 3.65 4.11 1l0cA1 ALA 152 H 0.03 0.00 -0.14 -0.55 8.40 7.75 1l0cA1 ALA 152 HA 0.12 0.03 0.42 -0.75 4.34 4.16 1l0cA1 ALA 152 HB3 0.12 0.02 0.06 -0.04 1.41 1.57 1l0cA1 VAL 153 H 0.03 0.08 -0.21 -0.55 8.24 7.59 1l0cA1 VAL 153 HA 0.07 -0.08 0.32 -0.75 4.13 3.69 1l0cA1 VAL 153 HB -0.01 0.41 0.15 -0.04 2.12 2.63 1l0cA1 VAL 153 HG13 0.02 -0.08 -0.23 -0.04 0.97 0.64 1l0cA1 VAL 153 HG23 0.02 -0.09 -0.03 -0.04 0.95 0.81 1l0cA1 ARG 154 H 0.04 0.50 0.53 -0.55 8.46 8.98 1l0cA1 ARG 154 HA -0.03 0.33 0.94 -0.75 4.34 4.83 1l0cA1 ARG 154 HB2 -0.03 -0.06 0.16 -0.04 1.90 1.93 1l0cA1 ARG 154 HB3 -0.06 -0.12 0.15 -0.04 1.80 1.73 1l0cA1 ARG 154 HG2 -0.13 0.03 -0.02 -0.04 1.67 1.51 1l0cA1 ARG 154 HG3 -0.15 0.41 0.03 -0.04 1.67 1.92 1l0cA1 ARG 154 HD2 -0.32 -0.08 0.08 -0.04 3.22 2.86 1l0cA1 ARG 154 HD3 -0.18 -0.11 0.04 -0.04 3.22 2.93 1l0cA1 ARG 155 H 0.03 0.34 0.42 -0.55 8.46 8.69 1l0cA1 ARG 155 HA -0.02 0.16 0.92 -0.75 4.34 4.65 1l0cA1 ARG 155 HB2 -0.02 0.01 -0.14 -0.04 1.90 1.71 1l0cA1 ARG 155 HB3 -0.00 -0.06 0.00 -0.04 1.80 1.70 1l0cA1 ARG 155 HG2 -0.01 0.04 -0.09 -0.04 1.67 1.58 1l0cA1 ARG 155 HG3 -0.02 0.04 -0.12 -0.04 1.67 1.53 1l0cA1 ARG 155 HD2 -0.18 -0.03 -0.08 -0.04 3.22 2.89 1l0cA1 ARG 155 HD3 -0.07 -0.02 -0.09 -0.04 3.22 3.00 1l0cA1 ALA 156 H -0.02 0.82 0.40 -0.55 8.40 9.06 1l0cA1 ALA 156 HA 0.13 0.18 0.99 -0.75 4.34 4.88 1l0cA1 ALA 156 HB3 0.08 0.00 0.01 -0.04 1.41 1.47 1l0cA1 VAL 157 H 0.16 0.65 0.31 -0.55 8.24 8.81 1l0cA1 VAL 157 HA 0.31 0.37 1.14 -0.75 4.13 5.20 1l0cA1 VAL 157 HB 0.07 -0.03 0.03 -0.04 2.12 2.15 1l0cA1 VAL 157 HG13 -0.06 -0.00 -0.25 -0.04 0.97 0.61 1l0cA1 VAL 157 HG23 -0.05 -0.02 -0.21 -0.04 0.95 0.63 1l0cA1 LEU 158 H -0.00 0.54 0.40 -0.55 8.37 8.77 1l0cA1 LEU 158 HA -0.15 0.15 0.56 -0.75 4.35 4.16 1l0cA1 LEU 158 HB2 -0.35 0.07 0.13 -0.04 1.64 1.44 1l0cA1 LEU 158 HB3 -0.26 0.06 -0.12 -0.04 1.64 1.29 1l0cA1 LEU 158 HG -0.78 0.01 -0.16 -0.04 1.64 0.67 1l0cA1 LEU 158 HD13 -0.87 -0.00 -0.56 -0.04 0.93 -0.54 1l0cA1 LEU 158 HD23 -1.25 -0.01 -0.17 -0.04 0.89 -0.57 1l0cA1 MET 159 H -0.25 0.34 0.20 -0.55 8.47 8.22 1l0cA1 MET 159 HA -0.14 0.30 1.00 -0.75 4.52 4.92 1l0cA1 MET 159 HB2 -0.12 -0.03 -0.11 -0.04 2.15 1.84 1l0cA1 MET 159 HB3 -0.21 -0.06 -0.13 -0.04 2.03 1.58 1l0cA1 MET 159 HG2 -0.38 0.05 0.02 -0.04 2.63 2.27 1l0cA1 MET 159 HG3 -0.71 -0.01 -0.32 -0.04 2.56 1.49 1l0cA1 MET 159 HE3 -0.56 0.02 -0.13 -0.04 2.10 1.40 1l0cA1 CYS 160 H 0.04 0.61 0.28 -0.55 8.50 8.88 1l0cA1 CYS 160 HA 0.18 0.12 0.62 -0.75 4.58 4.75 1l0cA1 CYS 160 HB2 0.25 -0.05 0.05 -0.04 2.97 3.17 1l0cA1 CYS 160 HB3 -0.14 0.10 -0.30 -0.04 2.97 2.59 1l0cA1 GLU 161 H 0.22 0.16 0.16 -0.55 8.60 8.59 1l0cA1 GLU 161 HA 0.00 0.21 0.67 -0.75 4.29 4.41 1l0cA1 GLU 161 HB2 0.06 -0.03 0.17 -0.04 2.09 2.25 1l0cA1 GLU 161 HB3 -0.02 -0.01 0.15 -0.04 1.99 2.07 1l0cA1 GLU 161 HG2 -0.24 0.18 0.10 -0.04 2.34 2.34 1l0cA1 GLU 161 HG3 0.18 -0.04 0.08 -0.04 2.34 2.51 1l0cA1 ASP 162 H -0.01 0.23 0.20 -0.55 8.40 8.28 1l0cA1 ASP 162 HA 0.05 0.07 0.33 -0.75 4.63 4.33 1l0cA1 ASP 162 HB2 -0.00 0.01 0.10 -0.04 2.71 2.77 1l0cA1 ASP 162 HB3 0.01 0.05 0.06 -0.04 2.70 2.78 1l0cA1 ALA 163 H 0.02 0.05 -0.40 -0.55 8.40 7.52 1l0cA1 ALA 163 HA 0.02 0.11 0.43 -0.75 4.34 4.15 1l0cA1 ALA 163 HB3 -0.00 0.01 0.06 -0.04 1.41 1.43 1l0cA1 LEU 164 H 0.09 0.62 -0.20 -0.55 8.37 8.33 1l0cA1 LEU 164 HA 0.05 0.16 0.86 -0.75 4.35 4.66 1l0cA1 LEU 164 HB2 0.21 0.08 0.04 -0.04 1.64 1.93 1l0cA1 LEU 164 HB3 0.19 -0.04 0.08 -0.04 1.64 1.83 1l0cA1 LEU 164 HG -0.03 -0.03 -0.13 -0.04 1.64 1.41 1l0cA1 LEU 164 HD13 0.05 -0.00 0.03 -0.04 0.93 0.96 1l0cA1 LEU 164 HD23 -0.39 0.01 0.01 -0.04 0.89 0.47 1l0cA1 VAL 165 H 0.12 0.36 -0.26 -0.55 8.24 7.91 1l0cA1 VAL 165 HA 0.23 0.04 0.25 -0.75 4.13 3.89 1l0cA1 VAL 165 HB 0.08 0.11 0.08 -0.04 2.12 2.35 1l0cA1 VAL 165 HG13 0.08 -0.00 -0.15 -0.04 0.97 0.85 1l0cA1 VAL 165 HG23 0.08 -0.01 -0.05 -0.04 0.95 0.93 1l0cA1 PRO 166 HA 0.07 0.10 0.43 -0.51 4.44 4.54 1l0cA1 PRO 166 HB2 0.06 0.04 -0.06 -0.04 2.28 2.28 1l0cA1 PRO 166 HB3 0.05 0.03 0.05 -0.04 2.02 2.12 1l0cA1 PRO 166 HG2 0.08 0.02 -0.01 -0.04 2.03 2.08 1l0cA1 PRO 166 HG3 0.05 0.06 0.02 -0.04 2.03 2.12 1l0cA1 PRO 166 HD2 0.08 0.06 -0.18 -0.04 3.68 3.60 1l0cA1 PRO 166 HD3 0.06 0.13 0.04 -0.04 3.65 3.85 1l0cA1 PHE 167 H 0.18 0.15 -0.45 -0.55 8.34 7.68 1l0cA1 PHE 167 HA 0.00 0.03 0.35 -0.75 4.62 4.25 1l0cA1 PHE 167 HB2 -0.12 -0.02 0.09 -0.04 3.15 3.05 1l0cA1 PHE 167 HB3 -0.32 0.22 0.16 -0.04 3.06 3.07 1l0cA1 PHE 167 HD2 -0.96 0.03 -0.07 -0.04 7.28 6.25 1l0cA1 PHE 167 HE2 -0.38 -0.03 -0.10 -0.04 7.38 6.83 1l0cA1 PHE 167 HZ -0.11 -0.09 -0.25 -0.04 7.32 6.83 1l0cA1 PHE 168 H 0.15 0.48 -0.10 -0.55 8.34 8.31 1l0cA1 PHE 168 HA -0.06 0.02 0.32 -0.75 4.62 4.15 1l0cA1 PHE 168 HB2 -0.04 0.10 -0.04 -0.04 3.15 3.13 1l0cA1 PHE 168 HB3 -0.29 -0.03 -0.09 -0.04 3.06 2.61 1l0cA1 PHE 168 HD2 -0.27 0.06 -0.14 -0.04 7.28 6.88 1l0cA1 PHE 168 HE2 -0.12 -0.04 -0.10 -0.04 7.38 7.08 1l0cA1 PHE 168 HZ -0.07 -0.01 -0.07 -0.04 7.32 7.13 1l0cA1 GLN 169 H 0.15 0.37 -0.43 -0.55 8.47 8.01 1l0cA1 GLN 169 HA 0.12 0.35 0.43 -0.75 4.36 4.50 1l0cA1 GLN 169 HB2 0.04 0.07 0.09 -0.04 2.15 2.31 1l0cA1 GLN 169 HB3 -0.01 -0.04 0.08 -0.04 2.02 2.00 1l0cA1 GLN 169 HG2 0.04 0.12 0.02 -0.04 2.40 2.53 1l0cA1 GLN 169 HG3 0.10 0.27 -0.01 -0.04 2.39 2.71 1l0cA1 GLN 169 HE21 0.02 -0.06 -0.01 -0.04 6.97 6.88 1l0cA1 GLN 169 HE22 -0.02 0.06 0.04 -0.04 7.69 7.73 1l0cA1 ARG 170 H 0.01 0.46 -0.40 -0.55 8.46 7.98 1l0cA1 ARG 170 HA -0.06 0.03 0.39 -0.75 4.34 3.95 1l0cA1 ARG 170 HB2 -0.58 0.08 0.05 -0.04 1.90 1.40 1l0cA1 ARG 170 HB3 -0.28 -0.09 0.10 -0.04 1.80 1.49 1l0cA1 ARG 170 HG2 -0.06 -0.07 0.04 -0.04 1.67 1.54 1l0cA1 ARG 170 HG3 -0.07 0.27 0.17 -0.04 1.67 2.00 1l0cA1 ARG 170 HD2 -0.18 -0.00 0.06 -0.04 3.22 3.05 1l0cA1 ARG 170 HD3 -0.10 -0.06 0.02 -0.04 3.22 3.04 1l0cA1 PHE 171 H 0.22 0.44 -0.53 -0.55 8.34 7.93 1l0cA1 PHE 171 HA -0.46 0.16 0.75 -0.75 4.62 4.32 1l0cA1 PHE 171 HB2 0.08 0.08 0.04 -0.04 3.15 3.30 1l0cA1 PHE 171 HB3 -0.70 -0.01 0.08 -0.04 3.06 2.39 1l0cA1 PHE 171 HD2 -1.19 0.06 -0.04 -0.04 7.28 6.08 1l0cA1 PHE 171 HE2 -1.08 0.09 -0.03 -0.04 7.38 6.31 1l0cA1 PHE 171 HZ -0.29 -0.17 -0.03 -0.04 7.32 6.78 1l0cA1 GLY 172 H 0.07 0.45 -0.27 -0.55 8.43 8.13 1l0cA1 GLY 172 HA2 0.05 0.01 0.31 -0.51 4.01 3.87 1l0cA1 GLY 172 HA3 0.02 0.15 0.77 -0.51 4.01 4.44 1l0cA1 PHE 173 H 0.26 0.13 -0.27 -0.55 8.34 7.90 1l0cA1 PHE 173 HA 0.15 0.15 0.22 -0.75 4.62 4.39 1l0cA1 PHE 173 HB2 0.12 0.06 -0.31 -0.04 3.15 2.98 1l0cA1 PHE 173 HB3 0.05 -0.07 -0.34 -0.04 3.06 2.66 1l0cA1 PHE 173 HD2 0.05 0.02 -0.39 -0.04 7.28 6.92 1l0cA1 PHE 173 HE2 -0.07 0.01 -0.29 -0.04 7.38 6.99 1l0cA1 PHE 173 HZ -0.04 -0.01 -0.18 -0.04 7.32 7.05 1l0cA1 HIS 174 H 0.35 0.63 0.33 -0.55 8.41 9.18 1l0cA1 HIS 174 HA 0.09 0.17 0.91 -0.75 4.63 5.05 1l0cA1 HIS 174 HB2 0.06 -0.02 0.19 -0.04 3.26 3.45 1l0cA1 HIS 174 HB3 0.04 0.02 0.06 -0.04 3.20 3.28 1l0cA1 HIS 174 HD2 0.04 -0.06 0.03 -0.04 6.97 6.94 1l0cA1 HIS 174 HE1 0.03 -0.03 0.07 -0.04 7.75 7.78 1l0cA1 PRO 175 HA 0.01 0.17 0.58 -0.51 4.44 4.70 1l0cA1 PRO 175 HB2 0.03 -0.07 0.03 -0.04 2.28 2.23 1l0cA1 PRO 175 HB3 0.04 -0.00 0.07 -0.04 2.02 2.08 1l0cA1 PRO 175 HG2 0.06 0.02 0.13 -0.04 2.03 2.19 1l0cA1 PRO 175 HG3 0.04 0.02 0.06 -0.04 2.03 2.11 1l0cA1 PRO 175 HD2 0.06 0.12 0.25 -0.04 3.68 4.08 1l0cA1 PRO 175 HD3 0.06 0.15 0.06 -0.04 3.65 3.89 1l0cA1 ALA 176 H -0.09 0.82 0.30 -0.55 8.40 8.88 1l0cA1 ALA 176 HA -0.05 0.17 0.92 -0.75 4.34 4.63 1l0cA1 ALA 176 HB3 -0.38 -0.02 0.01 -0.04 1.41 0.98 1l0cA1 GLY 177 H -0.01 0.06 -0.14 -0.55 8.43 7.79 1l0cA1 GLY 177 HA2 0.00 -0.00 0.35 -0.51 4.01 3.85 1l0cA1 GLY 177 HA3 0.00 0.13 0.41 -0.51 4.01 4.04 1l0cA1 PRO 178 HA 0.02 0.07 0.57 -0.51 4.44 4.59 1l0cA1 PRO 178 HB2 0.02 0.02 0.03 -0.04 2.28 2.32 1l0cA1 PRO 178 HB3 0.02 0.05 0.11 -0.04 2.02 2.16 1l0cA1 PRO 178 HG2 0.01 0.03 0.09 -0.04 2.03 2.12 1l0cA1 PRO 178 HG3 0.01 0.01 0.10 -0.04 2.03 2.11 1l0cA1 PRO 178 HD2 0.01 0.13 0.20 -0.04 3.68 3.98 1l0cA1 PRO 178 HD3 0.01 0.05 0.23 -0.04 3.65 3.90 1l0cA1 CYS 179 H 0.06 0.69 0.37 -0.55 8.50 9.07 1l0cA1 CYS 179 HA 0.01 0.08 0.57 -0.75 4.58 4.48 1l0cA1 CYS 179 HB2 0.01 -0.03 -0.24 -0.04 2.97 2.67 1l0cA1 CYS 179 HB3 0.11 0.03 -0.06 -0.04 2.97 3.00 1l0cA1 ALA 180 H 0.01 0.17 0.16 -0.55 8.40 8.19 1l0cA1 ALA 180 HA 0.03 0.13 0.41 -0.75 4.34 4.16 1l0cA1 ALA 180 HB3 0.02 0.02 0.11 -0.04 1.41 1.52 1l0cA1 ILE 181 H -0.01 -0.01 -0.31 -0.55 8.25 7.36 1l0cA1 ILE 181 HA -0.00 -0.04 0.31 -0.75 4.18 3.69 1l0cA1 ILE 181 HB -0.10 -0.03 -0.13 -0.04 1.89 1.58 1l0cA1 ILE 181 HG12 -0.09 -0.03 -0.49 -0.04 1.49 0.84 1l0cA1 ILE 181 HG13 -0.10 -0.10 -0.38 -0.04 1.21 0.59 1l0cA1 ILE 181 HG23 -0.07 0.01 -0.27 -0.04 0.93 0.56 1l0cA1 ILE 181 HD13 -0.22 0.03 -0.19 -0.04 0.88 0.46 1l0cA1 VAL 182 H 0.03 0.07 0.17 -0.55 8.24 7.97 1l0cA1 VAL 182 HA 0.12 0.26 0.80 -0.75 4.13 4.55 1l0cA1 VAL 182 HB 0.04 -0.08 0.07 -0.04 2.12 2.10 1l0cA1 VAL 182 HG13 0.04 -0.00 -0.05 -0.04 0.97 0.92 1l0cA1 VAL 182 HG23 0.03 0.02 -0.01 -0.04 0.95 0.94 1l0cA1 VAL 183 H 0.13 0.46 -0.07 -0.55 8.24 8.21 1l0cA1 VAL 183 HA 0.08 0.07 0.59 -0.75 4.13 4.11 1l0cA1 VAL 183 HB 0.43 -0.00 -0.05 -0.04 2.12 2.46 1l0cA1 VAL 183 HG13 0.11 -0.02 -0.18 -0.04 0.97 0.84 1l0cA1 VAL 183 HG23 0.06 -0.01 -0.36 -0.04 0.95 0.59 1l0cA1 GLY 184 H 0.04 0.12 0.04 -0.55 8.43 8.08 1l0cA1 GLY 184 HA2 0.02 0.05 0.33 -0.51 4.01 3.89 1l0cA1 GLY 184 HA3 0.02 0.07 0.48 -0.51 4.01 4.07 1l0cA1 SER 185 H -0.01 0.16 0.21 -0.55 8.46 8.28 1l0cA1 SER 185 HA -0.02 0.16 0.67 -0.75 4.49 4.55 1l0cA1 SER 185 HB2 -0.03 -0.00 0.16 -0.04 3.95 4.04 1l0cA1 SER 185 HB3 -0.01 -0.01 0.07 -0.04 3.93 3.93 1l0cA1 LEU 186 H -0.04 0.35 -0.13 -0.55 8.37 8.00 1l0cA1 LEU 186 HA -0.20 0.04 0.65 -0.75 4.35 4.08 1l0cA1 LEU 186 HB2 -0.13 0.14 0.07 -0.04 1.64 1.67 1l0cA1 LEU 186 HB3 -0.52 -0.02 -0.00 -0.04 1.64 1.05 1l0cA1 LEU 186 HG -0.02 -0.04 0.08 -0.04 1.64 1.62 1l0cA1 LEU 186 HD13 0.08 -0.01 -0.03 -0.04 0.93 0.92 1l0cA1 LEU 186 HD23 -0.08 0.00 -0.01 -0.04 0.89 0.76 1l0cA1 THR 187 H -0.37 0.14 0.23 -0.55 8.28 7.74 1l0cA1 THR 187 HA -0.17 0.27 0.84 -0.75 4.39 4.58 1l0cA1 THR 187 HB -0.06 0.05 0.08 -0.04 4.32 4.34 1l0cA1 THR 187 HG23 -0.07 0.04 -0.14 -0.04 1.22 1.01 1l0cA1 PHE 188 H 0.13 0.33 0.16 -0.55 8.34 8.41 1l0cA1 PHE 188 HA -0.01 0.15 0.88 -0.75 4.62 4.89 1l0cA1 PHE 188 HB2 -0.04 -0.02 -0.17 -0.04 3.15 2.88 1l0cA1 PHE 188 HB3 -0.04 -0.04 -0.13 -0.04 3.06 2.80 1l0cA1 PHE 188 HD2 -0.02 0.01 -0.29 -0.04 7.28 6.94 1l0cA1 PHE 188 HE2 -0.00 0.01 -0.25 -0.04 7.38 7.09 1l0cA1 PHE 188 HZ -0.02 0.01 -0.20 -0.04 7.32 7.07 1l0cA1 THR 189 H 0.13 0.84 0.34 -0.55 8.28 9.04 1l0cA1 THR 189 HA 0.03 0.12 0.84 -0.75 4.39 4.63 1l0cA1 THR 189 HB 0.04 0.02 0.05 -0.04 4.32 4.40 1l0cA1 THR 189 HG23 0.01 0.05 -0.11 -0.04 1.22 1.13 1l0cA1 GLU 190 H -0.02 0.66 0.14 -0.55 8.60 8.84 1l0cA1 GLU 190 HA -0.08 0.15 0.88 -0.75 4.29 4.48 1l0cA1 GLU 190 HB2 -0.03 -0.12 0.05 -0.04 2.09 1.94 1l0cA1 GLU 190 HB3 -0.10 0.17 0.01 -0.04 1.99 2.03 1l0cA1 GLU 190 HG2 -0.08 0.05 -0.08 -0.04 2.34 2.19 1l0cA1 GLU 190 HG3 -0.02 0.04 0.07 -0.04 2.34 2.39 1l0cA1 MET 191 H -0.08 0.69 0.39 -0.55 8.47 8.92 1l0cA1 MET 191 HA -0.08 0.24 0.86 -0.75 4.52 4.79 1l0cA1 MET 191 HB2 -0.25 -0.03 -0.12 -0.04 2.15 1.71 1l0cA1 MET 191 HB3 0.12 0.00 -0.24 -0.04 2.03 1.87 1l0cA1 MET 191 HG2 0.01 0.02 -0.20 -0.04 2.63 2.42 1l0cA1 MET 191 HG3 -0.06 -0.06 -0.93 -0.04 2.56 1.46 1l0cA1 MET 191 HE3 0.14 0.01 -0.39 -0.04 2.10 1.82 1l0cA1 HIS 192 H 0.11 0.55 0.28 -0.55 8.41 8.81 1l0cA1 HIS 192 HA 0.18 0.30 1.19 -0.75 4.63 5.55 1l0cA1 HIS 192 HB2 0.06 -0.00 0.09 -0.04 3.26 3.37 1l0cA1 HIS 192 HB3 0.05 0.03 0.02 -0.04 3.20 3.25 1l0cA1 HIS 192 HD2 0.07 0.16 -0.41 -0.04 6.97 6.74 1l0cA1 HIS 192 HE1 0.04 -0.02 0.01 -0.04 7.75 7.73 1l0cA1 CYS 193 H 0.03 0.76 0.36 -0.55 8.50 9.10 1l0cA1 CYS 193 HA -0.10 0.22 0.82 -0.75 4.58 4.77 1l0cA1 CYS 193 HB2 -1.83 -0.10 -0.28 -0.04 2.97 0.72 1l0cA1 CYS 193 HB3 -1.06 -0.04 0.03 -0.04 2.97 1.85 1l0cA1 SER 194 H -0.04 0.17 0.14 -0.55 8.46 8.18 1l0cA1 SER 194 HA -0.03 0.09 0.74 -0.75 4.49 4.53 1l0cA1 SER 194 HB2 -0.03 -0.04 0.11 -0.04 3.95 3.94 1l0cA1 SER 194 HB3 -0.02 -0.01 0.13 -0.04 3.93 3.99 1l0cA1 LEU 195 H -0.02 0.91 0.30 -0.55 8.37 9.02 1l0cA1 LEU 195 HA 0.02 0.20 0.75 -0.75 4.35 4.56 1l0cA1 LEU 195 HB2 0.00 0.05 -0.36 -0.04 1.64 1.29 1l0cA1 LEU 195 HB3 0.02 0.06 -0.05 -0.04 1.64 1.63 1l0cA1 LEU 195 HG -0.03 -0.07 -0.50 -0.04 1.64 1.00 1l0cA1 LEU 195 HD13 0.02 -0.01 -0.38 -0.04 0.93 0.52 1l0cA1 LEU 195 HD23 -0.01 0.05 -0.18 -0.04 0.89 0.70