============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. PHE 11 1.000 21.419 18.999 10.604 -99.200 -91.000 TYR 25 0.840 50.966 25.050 -5.951 -99.200 -91.000 PHE 28 1.000 56.327 20.048 -0.161 -99.200 -91.000 PHE 29 1.000 52.827 19.595 3.120 -99.200 -91.000 TYR 34 0.840 37.170 19.317 0.845 -99.200 -91.000 PHE 36 1.000 30.707 22.518 2.049 -99.200 -91.000 HIS 38 0.900 25.825 23.323 5.542 -99.200 -91.000 PHE 41 1.000 23.045 23.658 13.332 -99.200 -91.000 HIS 47 0.900 20.976 29.502 -1.384 -99.200 -91.000 PHE 54 1.000 48.506 23.109 3.751 -99.200 -91.000 HIS 58 0.900 44.781 13.164 7.434 -99.200 -91.000 PHE 65 1.000 55.199 9.847 32.110 -99.200 -91.000 TYR 83 0.840 61.487 34.647 10.580 -99.200 -91.000 TRP 90 1.040 66.130 25.897 15.388 -99.200 -91.000 TRP6 90 1.020 66.815 27.815 14.172 -99.200 -91.000 PHE 130 1.000 46.080 17.656 17.635 -99.200 -91.000 HIS 161 0.900 66.433 20.573 23.975 -99.200 -91.000 TYR 169 0.840 50.938 21.743 33.208 -99.200 -91.000 TRP 171 1.040 60.233 25.115 29.998 -99.200 -91.000 TRP6 171 1.020 61.823 23.560 29.194 -99.200 -91.000 TRP 188 1.040 45.906 12.133 27.979 -99.200 -91.000 TRP6 188 1.020 47.609 10.623 28.614 -99.200 -91.000 HIS 192 0.900 44.350 11.655 31.484 -99.200 -91.000 HIS 193 0.900 51.026 13.530 37.240 -99.200 -91.000 TRP 200 1.040 52.485 1.983 30.734 -99.200 -91.000 TRP6 200 1.020 53.131 3.865 29.437 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1g0sA1 MET 1 HA 0.00 -0.09 0.16 -0.75 4.52 3.83 1g0sA1 MET 1 HB2 0.00 -0.05 0.06 -0.04 2.15 2.12 1g0sA1 MET 1 HB3 0.00 -0.05 0.05 -0.04 2.03 1.99 1g0sA1 MET 1 HG2 0.01 -0.05 -0.02 -0.04 2.63 2.52 1g0sA1 MET 1 HG3 0.01 0.19 -0.22 -0.04 2.56 2.49 1g0sA1 MET 1 HE3 0.01 -0.01 -0.00 -0.04 2.10 2.05 1g0sA1 LEU 2 H 0.00 0.01 0.07 -0.55 8.37 7.90 1g0sA1 LEU 2 HA 0.00 0.01 0.43 -0.75 4.35 4.04 1g0sA1 LEU 2 HB2 0.00 -0.05 0.06 -0.04 1.64 1.61 1g0sA1 LEU 2 HB3 0.00 0.13 0.01 -0.04 1.64 1.74 1g0sA1 LEU 2 HG 0.00 -0.04 0.06 -0.04 1.64 1.62 1g0sA1 LEU 2 HD13 0.00 -0.01 0.01 -0.04 0.93 0.89 1g0sA1 LEU 2 HD23 0.00 0.00 0.03 -0.04 0.89 0.89 1g0sA1 LYS 3 H 0.00 0.02 0.17 -0.55 8.42 8.06 1g0sA1 LYS 3 HA 0.01 0.13 0.53 -0.75 4.32 4.24 1g0sA1 LYS 3 HB2 0.00 -0.06 0.09 -0.04 1.87 1.86 1g0sA1 LYS 3 HB3 0.01 0.05 0.09 -0.04 1.79 1.90 1g0sA1 LYS 3 HG2 0.00 0.05 0.04 -0.04 1.46 1.51 1g0sA1 LYS 3 HG3 0.00 -0.03 0.09 -0.04 1.46 1.49 1g0sA1 LYS 3 HD2 0.00 -0.03 0.03 -0.04 1.69 1.65 1g0sA1 LYS 3 HD3 0.00 0.00 0.02 -0.04 1.68 1.67 1g0sA1 LYS 3 HE2 0.00 0.02 0.01 -0.04 2.99 2.98 1g0sA1 LYS 3 HE3 0.00 -0.00 0.02 -0.04 2.99 2.98 1g0sA1 PRO 4 HA 0.01 0.00 0.42 -0.51 4.44 4.36 1g0sA1 PRO 4 HB2 0.01 0.09 -0.02 -0.04 2.28 2.31 1g0sA1 PRO 4 HB3 0.01 -0.04 0.10 -0.04 2.02 2.05 1g0sA1 PRO 4 HG2 0.01 0.02 0.06 -0.04 2.03 2.09 1g0sA1 PRO 4 HG3 0.01 0.05 0.06 -0.04 2.03 2.12 1g0sA1 PRO 4 HD2 0.01 0.08 0.16 -0.04 3.68 3.89 1g0sA1 PRO 4 HD3 0.01 0.17 0.24 -0.04 3.65 4.02 1g0sA1 ASP 5 H 0.01 0.02 0.13 -0.55 8.40 8.01 1g0sA1 ASP 5 HA 0.01 0.08 0.46 -0.75 4.63 4.42 1g0sA1 ASP 5 HB2 0.01 -0.05 0.02 -0.04 2.71 2.64 1g0sA1 ASP 5 HB3 0.01 0.07 0.07 -0.04 2.70 2.81 1g0sA1 ASN 6 H 0.01 0.07 0.16 -0.55 8.53 8.22 1g0sA1 ASN 6 HA 0.00 0.13 0.53 -0.75 4.76 4.67 1g0sA1 ASN 6 HB2 0.01 -0.05 0.08 -0.04 2.88 2.88 1g0sA1 ASN 6 HB3 0.00 0.03 -0.02 -0.04 2.79 2.76 1g0sA1 ASN 6 HD21 0.00 0.02 0.02 -0.04 7.03 7.03 1g0sA1 ASN 6 HD22 0.01 -0.04 0.05 -0.04 7.74 7.72 1g0sA1 LEU 7 H 0.00 0.31 0.17 -0.55 8.37 8.31 1g0sA1 LEU 7 HA 0.01 0.16 0.78 -0.75 4.35 4.55 1g0sA1 LEU 7 HB2 0.01 0.16 0.02 -0.04 1.64 1.78 1g0sA1 LEU 7 HB3 0.02 -0.09 -0.00 -0.04 1.64 1.52 1g0sA1 LEU 7 HG 0.01 0.10 -0.43 -0.04 1.64 1.28 1g0sA1 LEU 7 HD13 0.03 0.00 -0.25 -0.04 0.93 0.68 1g0sA1 LEU 7 HD23 0.02 0.02 -0.07 -0.04 0.89 0.82 1g0sA1 PRO 8 HA 0.00 0.13 0.53 -0.51 4.44 4.60 1g0sA1 PRO 8 HB2 0.01 0.02 0.11 -0.04 2.28 2.38 1g0sA1 PRO 8 HB3 0.01 0.02 0.07 -0.04 2.02 2.07 1g0sA1 PRO 8 HG2 0.02 0.03 -0.09 -0.04 2.03 1.95 1g0sA1 PRO 8 HG3 0.02 0.03 0.03 -0.04 2.03 2.07 1g0sA1 PRO 8 HD2 0.02 0.08 0.19 -0.04 3.68 3.92 1g0sA1 PRO 8 HD3 0.01 0.16 0.11 -0.04 3.65 3.88 1g0sA1 VAL 9 H 0.01 0.01 -0.53 -0.55 8.24 7.18 1g0sA1 VAL 9 HA 0.03 0.15 0.73 -0.75 4.13 4.28 1g0sA1 VAL 9 HB 0.04 -0.03 -0.00 -0.04 2.12 2.09 1g0sA1 VAL 9 HG13 0.09 -0.02 -0.06 -0.04 0.97 0.94 1g0sA1 VAL 9 HG23 0.06 0.01 -0.06 -0.04 0.95 0.91 1g0sA1 THR 10 H 0.07 0.08 0.12 -0.55 8.28 8.00 1g0sA1 THR 10 HA -0.15 0.17 0.48 -0.75 4.39 4.14 1g0sA1 THR 10 HB -0.17 -0.04 0.05 -0.04 4.32 4.12 1g0sA1 THR 10 HG23 -0.64 0.01 -0.05 -0.04 1.22 0.50 1g0sA1 PHE 11 H 0.10 0.06 -0.00 -0.55 8.34 7.95 1g0sA1 PHE 11 HA 0.02 0.24 0.97 -0.75 4.62 5.09 1g0sA1 PHE 11 HB2 -0.03 -0.02 -0.03 -0.04 3.15 3.03 1g0sA1 PHE 11 HB3 -0.01 0.01 0.03 -0.04 3.06 3.06 1g0sA1 PHE 11 HD2 -0.12 -0.03 -0.05 -0.04 7.28 7.04 1g0sA1 PHE 11 HE2 -0.33 -0.03 -0.18 -0.04 7.38 6.79 1g0sA1 PHE 11 HZ -0.02 0.08 -0.16 -0.04 7.32 7.17 1g0sA1 GLY 12 H 0.19 0.11 0.11 -0.55 8.43 8.29 1g0sA1 GLY 12 HA2 0.07 0.26 0.82 -0.51 4.01 4.65 1g0sA1 GLY 12 HA3 0.07 0.04 0.31 -0.51 4.01 3.92 1g0sA1 LYS 13 H 0.03 0.20 0.14 -0.55 8.42 8.23 1g0sA1 LYS 13 HA 0.02 0.11 0.41 -0.75 4.32 4.11 1g0sA1 LYS 13 HB2 0.01 -0.01 0.12 -0.04 1.87 1.95 1g0sA1 LYS 13 HB3 0.01 0.07 0.05 -0.04 1.79 1.88 1g0sA1 LYS 13 HG2 0.00 0.03 0.04 -0.04 1.46 1.49 1g0sA1 LYS 13 HG3 0.01 -0.02 0.07 -0.04 1.46 1.48 1g0sA1 LYS 13 HD2 0.00 0.01 0.02 -0.04 1.69 1.68 1g0sA1 LYS 13 HD3 -0.00 0.02 0.02 -0.04 1.68 1.67 1g0sA1 LYS 13 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 1g0sA1 LYS 13 HE3 -0.00 -0.00 0.00 -0.04 2.99 2.94 1g0sA1 ASN 14 H 0.04 0.02 -0.28 -0.55 8.53 7.76 1g0sA1 ASN 14 HA 0.02 0.19 0.55 -0.75 4.76 4.76 1g0sA1 ASN 14 HB2 0.04 -0.03 0.02 -0.04 2.88 2.87 1g0sA1 ASN 14 HB3 0.03 0.06 0.10 -0.04 2.79 2.93 1g0sA1 ASN 14 HD21 0.02 0.02 0.00 -0.04 7.03 7.03 1g0sA1 ASN 14 HD22 0.03 0.03 0.01 -0.04 7.74 7.76 1g0sA1 ASP 15 H 0.05 0.40 -0.44 -0.55 8.40 7.87 1g0sA1 ASP 15 HA -0.01 0.19 0.71 -0.75 4.63 4.77 1g0sA1 ASP 15 HB2 0.06 0.14 0.08 -0.04 2.71 2.95 1g0sA1 ASP 15 HB3 -0.23 -0.07 0.17 -0.04 2.70 2.54 1g0sA1 VAL 16 H 0.02 0.42 -0.25 -0.55 8.24 7.88 1g0sA1 VAL 16 HA 0.07 0.18 1.01 -0.75 4.13 4.64 1g0sA1 VAL 16 HB 0.06 -0.04 -0.09 -0.04 2.12 2.02 1g0sA1 VAL 16 HG13 0.01 -0.01 -0.03 -0.04 0.97 0.89 1g0sA1 VAL 16 HG23 0.15 0.01 -0.20 -0.04 0.95 0.87 1g0sA1 GLU 17 H 0.10 0.69 0.32 -0.55 8.60 9.17 1g0sA1 GLU 17 HA 0.04 0.19 0.96 -0.75 4.29 4.73 1g0sA1 GLU 17 HB2 0.02 0.04 0.02 -0.04 2.09 2.13 1g0sA1 GLU 17 HB3 0.02 0.03 -0.11 -0.04 1.99 1.89 1g0sA1 GLU 17 HG2 0.03 -0.01 0.10 -0.04 2.34 2.41 1g0sA1 GLU 17 HG3 0.05 -0.08 -0.13 -0.04 2.34 2.14 1g0sA1 ILE 18 H 0.04 0.21 0.10 -0.55 8.25 8.04 1g0sA1 ILE 18 HA 0.17 0.12 0.97 -0.75 4.18 4.69 1g0sA1 ILE 18 HB -0.01 0.00 0.13 -0.04 1.89 1.97 1g0sA1 ILE 18 HG12 0.02 0.02 -0.12 -0.04 1.49 1.37 1g0sA1 ILE 18 HG13 0.02 -0.01 -0.11 -0.04 1.21 1.06 1g0sA1 ILE 18 HG23 -0.03 -0.01 -0.12 -0.04 0.93 0.73 1g0sA1 ILE 18 HD13 -0.05 -0.00 -0.06 -0.04 0.88 0.73 1g0sA1 ILE 19 H 0.11 0.42 0.37 -0.55 8.25 8.61 1g0sA1 ILE 19 HA 0.02 0.05 0.45 -0.75 4.18 3.95 1g0sA1 ILE 19 HB 0.05 0.02 0.05 -0.04 1.89 1.97 1g0sA1 ILE 19 HG12 0.02 0.00 -0.05 -0.04 1.49 1.42 1g0sA1 ILE 19 HG13 0.06 0.01 -0.03 -0.04 1.21 1.20 1g0sA1 ILE 19 HG23 0.01 -0.01 -0.11 -0.04 0.93 0.78 1g0sA1 ILE 19 HD13 0.00 -0.01 -0.12 -0.04 0.88 0.70 1g0sA1 ALA 20 H 0.04 0.36 0.22 -0.55 8.40 8.48 1g0sA1 ALA 20 HA -0.03 0.07 0.35 -0.75 4.34 3.98 1g0sA1 ALA 20 HB3 0.00 0.07 -0.01 -0.04 1.41 1.43 1g0sA1 ARG 21 H -0.05 0.25 0.19 -0.55 8.46 8.29 1g0sA1 ARG 21 HA -0.03 0.38 1.05 -0.75 4.34 4.98 1g0sA1 ARG 21 HB2 -0.12 -0.01 0.05 -0.04 1.90 1.78 1g0sA1 ARG 21 HB3 -0.19 -0.01 -0.03 -0.04 1.80 1.52 1g0sA1 ARG 21 HG2 -0.45 0.05 -0.22 -0.04 1.67 1.01 1g0sA1 ARG 21 HG3 -0.20 -0.03 -0.13 -0.04 1.67 1.26 1g0sA1 ARG 21 HD2 -0.25 -0.00 -0.05 -0.04 3.22 2.87 1g0sA1 ARG 21 HD3 -0.81 -0.01 -0.08 -0.04 3.22 2.28 1g0sA1 GLU 22 H 0.05 0.52 0.31 -0.55 8.60 8.93 1g0sA1 GLU 22 HA 0.01 0.16 0.96 -0.75 4.29 4.67 1g0sA1 GLU 22 HB2 0.05 -0.03 0.06 -0.04 2.09 2.13 1g0sA1 GLU 22 HB3 0.03 0.07 0.02 -0.04 1.99 2.07 1g0sA1 GLU 22 HG2 0.02 0.05 -0.21 -0.04 2.34 2.16 1g0sA1 GLU 22 HG3 0.03 -0.01 -0.27 -0.04 2.34 2.04 1g0sA1 THR 23 H 0.01 0.18 0.14 -0.55 8.28 8.06 1g0sA1 THR 23 HA 0.05 0.05 0.68 -0.75 4.39 4.41 1g0sA1 THR 23 HB -0.00 0.02 0.08 -0.04 4.32 4.38 1g0sA1 THR 23 HG23 -0.01 -0.01 -0.24 -0.04 1.22 0.93 1g0sA1 LEU 24 H 0.08 0.72 0.54 -0.55 8.37 9.16 1g0sA1 LEU 24 HA 0.06 0.12 0.73 -0.75 4.35 4.50 1g0sA1 LEU 24 HB2 0.11 0.06 0.07 -0.04 1.64 1.83 1g0sA1 LEU 24 HB3 0.09 -0.03 0.00 -0.04 1.64 1.66 1g0sA1 LEU 24 HG 0.08 -0.00 -0.17 -0.04 1.64 1.51 1g0sA1 LEU 24 HD13 0.07 -0.01 -0.19 -0.04 0.93 0.76 1g0sA1 LEU 24 HD23 0.05 0.01 -0.08 -0.04 0.89 0.83 1g0sA1 TYR 25 H 0.13 0.32 0.30 -0.55 8.29 8.49 1g0sA1 TYR 25 HA 0.01 0.17 0.65 -0.75 4.56 4.64 1g0sA1 TYR 25 HB2 0.01 0.09 -0.12 -0.04 3.06 3.01 1g0sA1 TYR 25 HB3 0.03 -0.10 0.04 -0.04 2.98 2.91 1g0sA1 TYR 25 HD2 0.00 0.01 -0.12 -0.04 7.15 7.00 1g0sA1 TYR 25 HE2 -0.06 -0.05 -0.08 -0.04 6.85 6.62 1g0sA1 ARG 26 H -0.74 0.25 0.12 -0.55 8.46 7.53 1g0sA1 ARG 26 HA -0.13 0.14 1.06 -0.75 4.34 4.66 1g0sA1 ARG 26 HB2 -0.12 -0.05 -0.04 -0.04 1.90 1.65 1g0sA1 ARG 26 HB3 -0.22 -0.01 0.12 -0.04 1.80 1.66 1g0sA1 ARG 26 HG2 -0.09 0.24 -0.09 -0.04 1.67 1.69 1g0sA1 ARG 26 HG3 -0.06 -0.05 -0.02 -0.04 1.67 1.51 1g0sA1 ARG 26 HD2 -0.05 0.01 -0.07 -0.04 3.22 3.07 1g0sA1 ARG 26 HD3 -0.07 -0.04 -0.03 -0.04 3.22 3.04 1g0sA1 GLY 27 H -0.05 0.39 0.02 -0.55 8.43 8.24 1g0sA1 GLY 27 HA2 -0.11 0.14 0.62 -0.51 4.01 4.16 1g0sA1 GLY 27 HA3 -0.03 -0.03 0.39 -0.51 4.01 3.83 1g0sA1 PHE 28 H -0.65 0.12 0.18 -0.55 8.34 7.44 1g0sA1 PHE 28 HA -0.05 0.13 0.60 -0.75 4.62 4.55 1g0sA1 PHE 28 HB2 -0.22 0.02 0.09 -0.04 3.15 2.99 1g0sA1 PHE 28 HB3 -0.13 0.02 0.11 -0.04 3.06 3.02 1g0sA1 PHE 28 HD2 -0.90 0.03 -0.05 -0.04 7.28 6.32 1g0sA1 PHE 28 HE2 -0.53 0.01 0.01 -0.04 7.38 6.83 1g0sA1 PHE 28 HZ -0.15 0.01 0.01 -0.04 7.32 7.15 1g0sA1 PHE 29 H -0.30 0.01 -0.03 -0.55 8.34 7.46 1g0sA1 PHE 29 HA -0.05 0.22 0.83 -0.75 4.62 4.87 1g0sA1 PHE 29 HB2 0.01 -0.07 0.04 -0.04 3.15 3.08 1g0sA1 PHE 29 HB3 -0.09 0.07 0.02 -0.04 3.06 3.02 1g0sA1 PHE 29 HD2 0.22 0.09 -0.03 -0.04 7.28 7.52 1g0sA1 PHE 29 HE2 0.17 0.02 -0.02 -0.04 7.38 7.52 1g0sA1 PHE 29 HZ 0.10 -0.00 -0.02 -0.04 7.32 7.35 1g0sA1 SER 30 H -0.01 0.61 0.35 -0.55 8.46 8.86 1g0sA1 SER 30 HA 0.17 0.26 1.10 -0.75 4.49 5.27 1g0sA1 SER 30 HB2 0.03 -0.05 0.09 -0.04 3.95 3.97 1g0sA1 SER 30 HB3 0.06 0.01 0.10 -0.04 3.93 4.06 1g0sA1 LEU 31 H 0.17 0.53 0.37 -0.55 8.37 8.90 1g0sA1 LEU 31 HA 0.20 0.23 0.96 -0.75 4.35 4.99 1g0sA1 LEU 31 HB2 0.21 0.01 -0.04 -0.04 1.64 1.78 1g0sA1 LEU 31 HB3 0.17 -0.09 0.18 -0.04 1.64 1.85 1g0sA1 LEU 31 HG 0.10 0.03 -0.14 -0.04 1.64 1.59 1g0sA1 LEU 31 HD13 0.12 0.03 -0.21 -0.04 0.93 0.83 1g0sA1 LEU 31 HD23 0.05 0.00 -0.07 -0.04 0.89 0.83 1g0sA1 ASP 32 H 0.14 0.73 0.36 -0.55 8.40 9.07 1g0sA1 ASP 32 HA 0.11 0.14 1.16 -0.75 4.63 5.29 1g0sA1 ASP 32 HB2 0.26 0.02 0.04 -0.04 2.71 3.00 1g0sA1 ASP 32 HB3 0.18 0.01 -0.07 -0.04 2.70 2.77 1g0sA1 LEU 33 H 0.13 0.65 0.35 -0.55 8.37 8.95 1g0sA1 LEU 33 HA 0.16 0.33 1.07 -0.75 4.35 5.16 1g0sA1 LEU 33 HB2 0.09 -0.01 -0.04 -0.04 1.64 1.64 1g0sA1 LEU 33 HB3 0.09 -0.08 0.18 -0.04 1.64 1.79 1g0sA1 LEU 33 HG 0.12 0.09 -0.26 -0.04 1.64 1.55 1g0sA1 LEU 33 HD13 0.08 0.01 -0.30 -0.04 0.93 0.68 1g0sA1 LEU 33 HD23 0.06 -0.01 -0.09 -0.04 0.89 0.80 1g0sA1 TYR 34 H 0.34 0.68 0.34 -0.55 8.29 9.09 1g0sA1 TYR 34 HA 0.09 0.13 0.88 -0.75 4.56 4.90 1g0sA1 TYR 34 HB2 0.11 0.00 0.13 -0.04 3.06 3.26 1g0sA1 TYR 34 HB3 0.08 0.02 -0.07 -0.04 2.98 2.97 1g0sA1 TYR 34 HD2 -0.07 -0.05 -0.21 -0.04 7.15 6.78 1g0sA1 TYR 34 HE2 -0.04 -0.02 -0.10 -0.04 6.85 6.65 1g0sA1 ARG 35 H 0.20 0.53 0.40 -0.55 8.46 9.03 1g0sA1 ARG 35 HA 0.15 0.40 1.08 -0.75 4.34 5.21 1g0sA1 ARG 35 HB2 0.08 -0.05 0.22 -0.04 1.90 2.11 1g0sA1 ARG 35 HB3 0.05 -0.02 0.06 -0.04 1.80 1.85 1g0sA1 ARG 35 HG2 0.06 0.01 -0.09 -0.04 1.67 1.61 1g0sA1 ARG 35 HG3 0.10 -0.00 -0.38 -0.04 1.67 1.35 1g0sA1 ARG 35 HD2 0.04 -0.01 -0.11 -0.04 3.22 3.10 1g0sA1 ARG 35 HD3 0.04 -0.01 -0.12 -0.04 3.22 3.09 1g0sA1 PHE 36 H -0.21 0.57 0.42 -0.55 8.34 8.57 1g0sA1 PHE 36 HA 0.03 0.03 0.88 -0.75 4.62 4.81 1g0sA1 PHE 36 HB2 0.07 0.11 0.03 -0.04 3.15 3.32 1g0sA1 PHE 36 HB3 0.08 -0.04 -0.16 -0.04 3.06 2.90 1g0sA1 PHE 36 HD2 0.14 -0.05 -0.46 -0.04 7.28 6.87 1g0sA1 PHE 36 HE2 0.07 0.00 -0.19 -0.04 7.38 7.21 1g0sA1 PHE 36 HZ 0.03 0.01 -0.15 -0.04 7.32 7.17 1g0sA1 ARG 37 H 0.17 0.60 0.40 -0.55 8.46 9.08 1g0sA1 ARG 37 HA -0.15 0.25 0.74 -0.75 4.34 4.43 1g0sA1 ARG 37 HB2 -0.02 -0.04 0.03 -0.04 1.90 1.83 1g0sA1 ARG 37 HB3 -0.10 0.07 -0.07 -0.04 1.80 1.66 1g0sA1 ARG 37 HG2 -0.10 0.08 -0.48 -0.04 1.67 1.13 1g0sA1 ARG 37 HG3 -0.04 -0.10 -0.30 -0.04 1.67 1.18 1g0sA1 ARG 37 HD2 -0.05 -0.03 -0.09 -0.04 3.22 3.01 1g0sA1 ARG 37 HD3 -0.10 0.21 -0.10 -0.04 3.22 3.18 1g0sA1 HIS 38 H -0.37 0.24 0.20 -0.55 8.41 7.93 1g0sA1 HIS 38 HA -0.05 0.24 1.00 -0.75 4.63 5.06 1g0sA1 HIS 38 HB2 -0.08 0.07 0.06 -0.04 3.26 3.28 1g0sA1 HIS 38 HB3 0.16 -0.04 -0.24 -0.04 3.20 3.04 1g0sA1 HIS 38 HD2 0.15 -0.02 -0.17 -0.04 6.97 6.89 1g0sA1 HIS 38 HE1 -0.06 -0.07 -0.05 -0.04 7.75 7.53 1g0sA1 ARG 39 H -0.23 0.62 0.31 -0.55 8.46 8.62 1g0sA1 ARG 39 HA -0.27 0.06 0.53 -0.75 4.34 3.91 1g0sA1 ARG 39 HB2 -1.44 -0.08 0.07 -0.04 1.90 0.40 1g0sA1 ARG 39 HB3 -0.61 0.06 0.00 -0.04 1.80 1.21 1g0sA1 ARG 39 HG2 -0.19 -0.02 0.08 -0.04 1.67 1.50 1g0sA1 ARG 39 HG3 -0.27 -0.07 0.16 -0.04 1.67 1.45 1g0sA1 ARG 39 HD2 -0.03 -0.00 -0.02 -0.04 3.22 3.13 1g0sA1 ARG 39 HD3 0.02 -0.01 -0.02 -0.04 3.22 3.17 1g0sA1 LEU 40 H -0.19 0.72 0.35 -0.55 8.37 8.69 1g0sA1 LEU 40 HA -0.15 0.15 0.77 -0.75 4.35 4.36 1g0sA1 LEU 40 HB2 -0.04 -0.06 0.07 -0.04 1.64 1.58 1g0sA1 LEU 40 HB3 0.02 -0.11 0.09 -0.04 1.64 1.60 1g0sA1 LEU 40 HG -0.21 0.11 -0.11 -0.04 1.64 1.38 1g0sA1 LEU 40 HD13 -0.04 -0.02 -0.18 -0.04 0.93 0.66 1g0sA1 LEU 40 HD23 -0.03 0.01 -0.01 -0.04 0.89 0.81 1g0sA1 PHE 41 H 0.04 0.18 0.14 -0.55 8.34 8.14 1g0sA1 PHE 41 HA 0.39 0.13 0.38 -0.75 4.62 4.76 1g0sA1 PHE 41 HB2 0.12 -0.01 0.10 -0.04 3.15 3.32 1g0sA1 PHE 41 HB3 0.11 0.05 0.08 -0.04 3.06 3.26 1g0sA1 PHE 41 HD2 0.12 0.01 0.05 -0.04 7.28 7.42 1g0sA1 PHE 41 HE2 0.08 -0.03 0.02 -0.04 7.38 7.41 1g0sA1 PHE 41 HZ 0.12 -0.01 0.01 -0.04 7.32 7.41 1g0sA1 ASN 42 H 0.16 0.02 -0.32 -0.55 8.53 7.85 1g0sA1 ASN 42 HA 0.13 0.18 0.56 -0.75 4.76 4.88 1g0sA1 ASN 42 HB2 0.07 0.05 0.15 -0.04 2.88 3.11 1g0sA1 ASN 42 HB3 0.10 -0.00 0.06 -0.04 2.79 2.90 1g0sA1 ASN 42 HD21 0.04 0.02 -0.04 -0.04 7.03 7.01 1g0sA1 ASN 42 HD22 0.05 0.03 -0.00 -0.04 7.74 7.78 1g0sA1 GLY 43 H 0.15 0.43 -0.58 -0.55 8.43 7.87 1g0sA1 GLY 43 HA2 0.12 0.04 0.27 -0.51 4.01 3.93 1g0sA1 GLY 43 HA3 0.08 0.11 0.49 -0.51 4.01 4.18 1g0sA1 GLN 44 H 0.01 -0.05 -0.28 -0.55 8.47 7.60 1g0sA1 GLN 44 HA -0.02 0.23 0.88 -0.75 4.36 4.69 1g0sA1 GLN 44 HB2 -0.02 -0.08 -0.07 -0.04 2.15 1.94 1g0sA1 GLN 44 HB3 -0.03 0.07 0.07 -0.04 2.02 2.08 1g0sA1 GLN 44 HG2 0.00 0.07 -0.15 -0.04 2.40 2.28 1g0sA1 GLN 44 HG3 0.02 0.03 -0.26 -0.04 2.39 2.15 1g0sA1 GLN 44 HE21 0.02 -0.02 -0.02 -0.04 6.97 6.91 1g0sA1 GLN 44 HE22 0.03 0.05 -0.04 -0.04 7.69 7.69 1g0sA1 MET 45 H -0.08 0.16 0.16 -0.55 8.47 8.16 1g0sA1 MET 45 HA -0.16 0.10 0.69 -0.75 4.52 4.39 1g0sA1 MET 45 HB2 -0.09 -0.01 0.03 -0.04 2.15 2.05 1g0sA1 MET 45 HB3 -0.11 -0.00 0.09 -0.04 2.03 1.97 1g0sA1 MET 45 HG2 -0.09 -0.02 -0.07 -0.04 2.63 2.41 1g0sA1 MET 45 HG3 -0.13 0.18 -0.11 -0.04 2.56 2.46 1g0sA1 MET 45 HE3 -0.11 0.01 -0.12 -0.04 2.10 1.84 1g0sA1 SER 46 H -0.28 0.37 0.19 -0.55 8.46 8.20 1g0sA1 SER 46 HA -0.11 0.05 0.48 -0.75 4.49 4.16 1g0sA1 SER 46 HB2 -0.23 -0.08 0.20 -0.04 3.95 3.80 1g0sA1 SER 46 HB3 -0.55 0.07 0.15 -0.04 3.93 3.56 1g0sA1 HIS 47 H 0.11 0.06 0.16 -0.55 8.41 8.19 1g0sA1 HIS 47 HA -0.09 0.12 0.66 -0.75 4.63 4.56 1g0sA1 HIS 47 HB2 -0.09 0.03 0.08 -0.04 3.26 3.24 1g0sA1 HIS 47 HB3 -0.07 -0.03 0.17 -0.04 3.20 3.23 1g0sA1 HIS 47 HD2 -0.04 -0.01 0.04 -0.04 6.97 6.92 1g0sA1 HIS 47 HE1 -0.04 -0.00 -0.01 -0.04 7.75 7.66 1g0sA1 GLU 48 H 0.01 0.06 0.13 -0.55 8.60 8.25 1g0sA1 GLU 48 HA -0.13 0.21 0.45 -0.75 4.29 4.06 1g0sA1 GLU 48 HB2 -0.04 -0.01 0.07 -0.04 2.09 2.07 1g0sA1 GLU 48 HB3 -0.03 -0.04 0.08 -0.04 1.99 1.96 1g0sA1 GLU 48 HG2 -0.09 0.07 -0.22 -0.04 2.34 2.07 1g0sA1 GLU 48 HG3 -0.05 -0.04 0.01 -0.04 2.34 2.22 1g0sA1 VAL 49 H -0.40 0.61 0.48 -0.55 8.24 8.39 1g0sA1 VAL 49 HA -0.19 0.13 0.90 -0.75 4.13 4.21 1g0sA1 VAL 49 HB -1.51 -0.04 0.06 -0.04 2.12 0.59 1g0sA1 VAL 49 HG13 -0.12 -0.01 -0.11 -0.04 0.97 0.69 1g0sA1 VAL 49 HG23 -0.19 0.05 -0.08 -0.04 0.95 0.68 1g0sA1 ARG 50 H -0.06 0.21 0.16 -0.55 8.46 8.22 1g0sA1 ARG 50 HA 0.09 0.40 1.15 -0.75 4.34 5.22 1g0sA1 ARG 50 HB2 0.01 -0.02 0.13 -0.04 1.90 1.98 1g0sA1 ARG 50 HB3 0.05 0.01 -0.04 -0.04 1.80 1.77 1g0sA1 ARG 50 HG2 0.03 0.04 -0.11 -0.04 1.67 1.59 1g0sA1 ARG 50 HG3 -0.02 -0.06 -0.30 -0.04 1.67 1.25 1g0sA1 ARG 50 HD2 0.00 -0.00 -0.05 -0.04 3.22 3.14 1g0sA1 ARG 50 HD3 0.03 0.00 -0.07 -0.04 3.22 3.14 1g0sA1 ARG 51 H 0.24 0.61 0.31 -0.55 8.46 9.06 1g0sA1 ARG 51 HA 0.08 0.17 0.98 -0.75 4.34 4.82 1g0sA1 ARG 51 HB2 0.30 -0.03 -0.01 -0.04 1.90 2.12 1g0sA1 ARG 51 HB3 0.02 0.06 -0.13 -0.04 1.80 1.71 1g0sA1 ARG 51 HG2 0.10 0.03 -0.04 -0.04 1.67 1.73 1g0sA1 ARG 51 HG3 0.08 0.04 0.09 -0.04 1.67 1.84 1g0sA1 ARG 51 HD2 0.12 0.16 -0.54 -0.04 3.22 2.92 1g0sA1 ARG 51 HD3 0.41 -0.05 -0.27 -0.04 3.22 3.27 1g0sA1 GLU 52 H 0.04 0.19 0.20 -0.55 8.60 8.49 1g0sA1 GLU 52 HA 0.08 0.25 0.91 -0.75 4.29 4.78 1g0sA1 GLU 52 HB2 0.03 -0.00 0.18 -0.04 2.09 2.25 1g0sA1 GLU 52 HB3 0.05 -0.01 0.02 -0.04 1.99 2.01 1g0sA1 GLU 52 HG2 0.06 0.01 -0.07 -0.04 2.34 2.30 1g0sA1 GLU 52 HG3 0.04 -0.03 -0.00 -0.04 2.34 2.31 1g0sA1 ILE 53 H 0.07 0.83 0.42 -0.55 8.25 9.02 1g0sA1 ILE 53 HA -0.02 0.39 1.03 -0.75 4.18 4.83 1g0sA1 ILE 53 HB -0.11 -0.09 0.01 -0.04 1.89 1.66 1g0sA1 ILE 53 HG12 -0.34 0.01 -0.42 -0.04 1.49 0.70 1g0sA1 ILE 53 HG13 -1.18 -0.04 -0.19 -0.04 1.21 -0.24 1g0sA1 ILE 53 HG23 -0.15 -0.01 -0.34 -0.04 0.93 0.40 1g0sA1 ILE 53 HD13 -0.19 0.09 -0.31 -0.04 0.88 0.42 1g0sA1 PHE 54 H 0.15 0.78 0.43 -0.55 8.34 9.15 1g0sA1 PHE 54 HA -0.01 0.18 0.81 -0.75 4.62 4.85 1g0sA1 PHE 54 HB2 -0.03 0.05 0.13 -0.04 3.15 3.25 1g0sA1 PHE 54 HB3 -0.06 -0.07 0.23 -0.04 3.06 3.12 1g0sA1 PHE 54 HD2 -0.06 0.01 -0.04 -0.04 7.28 7.16 1g0sA1 PHE 54 HE2 -0.06 -0.02 -0.11 -0.04 7.38 7.14 1g0sA1 PHE 54 HZ -0.03 -0.01 -0.07 -0.04 7.32 7.17 1g0sA1 GLU 55 H -0.12 0.79 0.41 -0.55 8.60 9.14 1g0sA1 GLU 55 HA -0.21 -0.01 0.83 -0.75 4.29 4.14 1g0sA1 GLU 55 HB2 -0.06 -0.01 0.21 -0.04 2.09 2.19 1g0sA1 GLU 55 HB3 -0.08 -0.02 0.06 -0.04 1.99 1.91 1g0sA1 GLU 55 HG2 0.06 0.11 -0.17 -0.04 2.34 2.30 1g0sA1 GLU 55 HG3 0.07 -0.00 -0.05 -0.04 2.34 2.31 1g0sA1 ARG 56 H -0.48 0.14 0.18 -0.55 8.46 7.75 1g0sA1 ARG 56 HA -0.48 0.22 0.92 -0.75 4.34 4.25 1g0sA1 ARG 56 HB2 -1.66 0.02 0.15 -0.04 1.90 0.37 1g0sA1 ARG 56 HB3 -1.88 0.01 -0.17 -0.04 1.80 -0.27 1g0sA1 ARG 56 HG2 -0.66 -0.03 -0.09 -0.04 1.67 0.86 1g0sA1 ARG 56 HG3 -0.47 0.11 -0.10 -0.04 1.67 1.18 1g0sA1 ARG 56 HD2 -0.33 0.00 -0.05 -0.04 3.22 2.80 1g0sA1 ARG 56 HD3 -0.16 -0.03 -0.07 -0.04 3.22 2.92 1g0sA1 GLY 57 H -0.37 -0.02 0.08 -0.55 8.43 7.58 1g0sA1 GLY 57 HA2 -0.43 0.03 0.36 -0.51 4.01 3.46 1g0sA1 GLY 57 HA3 -0.21 0.19 0.63 -0.51 4.01 4.11 1g0sA1 HIS 58 H -0.15 0.25 0.30 -0.55 8.41 8.27 1g0sA1 HIS 58 HA -0.10 0.15 0.98 -0.75 4.63 4.91 1g0sA1 HIS 58 HB2 -0.05 -0.02 0.09 -0.04 3.26 3.25 1g0sA1 HIS 58 HB3 -0.08 0.16 0.21 -0.04 3.20 3.44 1g0sA1 HIS 58 HD2 -0.04 0.03 -0.04 -0.04 6.97 6.89 1g0sA1 HIS 58 HE1 -0.06 0.17 -0.21 -0.04 7.75 7.61 1g0sA1 ALA 59 H -0.01 0.61 0.48 -0.55 8.40 8.93 1g0sA1 ALA 59 HA -0.00 0.20 1.27 -0.75 4.34 5.06 1g0sA1 ALA 59 HB3 -0.03 -0.00 -0.07 -0.04 1.41 1.27 1g0sA1 ALA 60 H -0.00 0.77 0.39 -0.55 8.40 9.02 1g0sA1 ALA 60 HA -0.02 0.14 0.97 -0.75 4.34 4.68 1g0sA1 ALA 60 HB3 0.00 0.01 0.06 -0.04 1.41 1.44 1g0sA1 VAL 61 H -0.00 0.80 0.36 -0.55 8.24 8.85 1g0sA1 VAL 61 HA 0.03 0.28 1.04 -0.75 4.13 4.73 1g0sA1 VAL 61 HB 0.06 -0.05 -0.09 -0.04 2.12 2.00 1g0sA1 VAL 61 HG13 0.08 0.01 -0.18 -0.04 0.97 0.84 1g0sA1 VAL 61 HG23 0.05 -0.03 -0.32 -0.04 0.95 0.62 1g0sA1 LEU 62 H 0.05 0.83 0.24 -0.55 8.37 8.94 1g0sA1 LEU 62 HA 0.03 0.27 1.13 -0.75 4.35 5.02 1g0sA1 LEU 62 HB2 0.03 -0.06 -0.18 -0.04 1.64 1.40 1g0sA1 LEU 62 HB3 0.05 -0.01 0.04 -0.04 1.64 1.68 1g0sA1 LEU 62 HG 0.08 0.01 -0.57 -0.04 1.64 1.12 1g0sA1 LEU 62 HD13 0.06 -0.00 -0.29 -0.04 0.93 0.65 1g0sA1 LEU 62 HD23 0.05 0.02 -0.19 -0.04 0.89 0.72 1g0sA1 LEU 63 H 0.05 0.64 0.34 -0.55 8.37 8.85 1g0sA1 LEU 63 HA 0.10 0.14 0.74 -0.75 4.35 4.58 1g0sA1 LEU 63 HB2 0.07 -0.04 0.03 -0.04 1.64 1.66 1g0sA1 LEU 63 HB3 0.05 0.03 0.24 -0.04 1.64 1.92 1g0sA1 LEU 63 HG 0.19 -0.03 -0.31 -0.04 1.64 1.44 1g0sA1 LEU 63 HD13 0.12 0.02 -0.13 -0.04 0.93 0.90 1g0sA1 LEU 63 HD23 0.13 -0.01 -0.10 -0.04 0.89 0.87 1g0sA1 PRO 64 HA 0.16 0.20 0.63 -0.51 4.44 4.92 1g0sA1 PRO 64 HB2 0.12 -0.12 0.18 -0.04 2.28 2.42 1g0sA1 PRO 64 HB3 0.09 0.04 -0.00 -0.04 2.02 2.10 1g0sA1 PRO 64 HG2 0.10 0.17 0.16 -0.04 2.03 2.42 1g0sA1 PRO 64 HG3 0.09 0.01 0.01 -0.04 2.03 2.09 1g0sA1 PRO 64 HD2 0.13 0.13 0.35 -0.04 3.68 4.26 1g0sA1 PRO 64 HD3 0.11 0.26 0.54 -0.04 3.65 4.52 1g0sA1 PHE 65 H 0.34 0.73 0.36 -0.55 8.34 9.21 1g0sA1 PHE 65 HA 0.14 0.26 1.08 -0.75 4.62 5.34 1g0sA1 PHE 65 HB2 0.21 -0.02 -0.18 -0.04 3.15 3.12 1g0sA1 PHE 65 HB3 0.36 0.01 0.02 -0.04 3.06 3.40 1g0sA1 PHE 65 HD2 0.22 0.09 -0.10 -0.04 7.28 7.45 1g0sA1 PHE 65 HE2 0.09 -0.03 -0.13 -0.04 7.38 7.26 1g0sA1 PHE 65 HZ 0.11 0.04 -0.03 -0.04 7.32 7.40 1g0sA1 ASP 66 H -0.06 0.74 0.24 -0.55 8.40 8.77 1g0sA1 ASP 66 HA -0.16 0.38 0.95 -0.75 4.63 5.06 1g0sA1 ASP 66 HB2 -0.03 0.00 -0.01 -0.04 2.71 2.63 1g0sA1 ASP 66 HB3 -0.07 -0.12 0.22 -0.04 2.70 2.69 1g0sA1 PRO 67 HA -0.68 0.08 0.48 -0.51 4.44 3.82 1g0sA1 PRO 67 HB2 0.09 0.09 0.01 -0.04 2.28 2.43 1g0sA1 PRO 67 HB3 0.09 0.03 -0.01 -0.04 2.02 2.09 1g0sA1 PRO 67 HG2 0.03 0.01 0.08 -0.04 2.03 2.11 1g0sA1 PRO 67 HG3 0.36 0.12 0.06 -0.04 2.03 2.52 1g0sA1 PRO 67 HD2 -0.11 0.12 0.34 -0.04 3.68 4.00 1g0sA1 PRO 67 HD3 -0.03 0.28 0.11 -0.04 3.65 3.97 1g0sA1 VAL 68 H -0.09 0.10 -0.08 -0.55 8.24 7.62 1g0sA1 VAL 68 HA -0.01 0.19 0.56 -0.75 4.13 4.12 1g0sA1 VAL 68 HB -0.03 -0.09 0.14 -0.04 2.12 2.09 1g0sA1 VAL 68 HG13 -0.01 0.02 -0.08 -0.04 0.97 0.86 1g0sA1 VAL 68 HG23 0.00 0.02 0.03 -0.04 0.95 0.97 1g0sA1 ARG 69 H -0.06 -0.00 -0.08 -0.55 8.46 7.76 1g0sA1 ARG 69 HA -0.01 0.19 0.56 -0.75 4.34 4.33 1g0sA1 ARG 69 HB2 -0.03 -0.09 0.03 -0.04 1.90 1.77 1g0sA1 ARG 69 HB3 -0.00 0.05 0.05 -0.04 1.80 1.85 1g0sA1 ARG 69 HG2 -0.01 0.09 -0.02 -0.04 1.67 1.69 1g0sA1 ARG 69 HG3 -0.02 -0.07 -0.01 -0.04 1.67 1.54 1g0sA1 ARG 69 HD2 -0.01 0.04 -0.02 -0.04 3.22 3.19 1g0sA1 ARG 69 HD3 -0.01 -0.17 0.00 -0.04 3.22 3.00 1g0sA1 ASP 70 H -0.09 0.07 -0.62 -0.55 8.40 7.21 1g0sA1 ASP 70 HA 0.07 0.07 0.35 -0.75 4.63 4.36 1g0sA1 ASP 70 HB2 0.07 0.12 -0.14 -0.04 2.71 2.72 1g0sA1 ASP 70 HB3 0.05 0.06 0.18 -0.04 2.70 2.95 1g0sA1 GLU 71 H -0.02 0.30 0.11 -0.55 8.60 8.45 1g0sA1 GLU 71 HA 0.09 0.03 1.02 -0.75 4.29 4.68 1g0sA1 GLU 71 HB2 0.03 -0.17 -0.07 -0.04 2.09 1.84 1g0sA1 GLU 71 HB3 0.06 0.16 -0.01 -0.04 1.99 2.16 1g0sA1 GLU 71 HG2 0.02 -0.04 -0.23 -0.04 2.34 2.04 1g0sA1 GLU 71 HG3 0.02 0.22 -0.56 -0.04 2.34 1.98 1g0sA1 VAL 72 H 0.11 0.76 0.31 -0.55 8.24 8.87 1g0sA1 VAL 72 HA 0.24 0.36 0.96 -0.75 4.13 4.93 1g0sA1 VAL 72 HB 0.12 -0.03 -0.05 -0.04 2.12 2.11 1g0sA1 VAL 72 HG13 0.15 0.01 -0.19 -0.04 0.97 0.89 1g0sA1 VAL 72 HG23 0.19 -0.02 -0.18 -0.04 0.95 0.90 1g0sA1 VAL 73 H 0.15 0.47 0.24 -0.55 8.24 8.55 1g0sA1 VAL 73 HA 0.12 0.18 1.01 -0.75 4.13 4.70 1g0sA1 VAL 73 HB 0.10 -0.04 0.14 -0.04 2.12 2.28 1g0sA1 VAL 73 HG13 0.08 0.02 -0.14 -0.04 0.97 0.90 1g0sA1 VAL 73 HG23 0.08 -0.00 -0.19 -0.04 0.95 0.80 1g0sA1 LEU 74 H 0.18 0.85 0.36 -0.55 8.37 9.22 1g0sA1 LEU 74 HA 0.14 0.23 0.97 -0.75 4.35 4.94 1g0sA1 LEU 74 HB2 0.23 -0.01 0.05 -0.04 1.64 1.88 1g0sA1 LEU 74 HB3 0.16 0.01 0.05 -0.04 1.64 1.81 1g0sA1 LEU 74 HG 0.19 -0.03 -0.18 -0.04 1.64 1.58 1g0sA1 LEU 74 HD13 0.34 -0.02 -0.11 -0.04 0.93 1.10 1g0sA1 LEU 74 HD23 0.16 0.00 -0.19 -0.04 0.89 0.82 1g0sA1 ILE 75 H 0.13 0.56 0.28 -0.55 8.25 8.67 1g0sA1 ILE 75 HA 0.17 0.31 1.02 -0.75 4.18 4.93 1g0sA1 ILE 75 HB 0.10 0.07 -0.11 -0.04 1.89 1.91 1g0sA1 ILE 75 HG12 0.09 0.06 -0.33 -0.04 1.49 1.27 1g0sA1 ILE 75 HG13 0.09 -0.07 -0.21 -0.04 1.21 0.98 1g0sA1 ILE 75 HG23 0.09 -0.01 -0.30 -0.04 0.93 0.67 1g0sA1 ILE 75 HD13 0.07 0.01 -0.12 -0.04 0.88 0.79 1g0sA1 GLU 76 H 0.22 0.73 0.32 -0.55 8.60 9.32 1g0sA1 GLU 76 HA 0.14 0.38 1.11 -0.75 4.29 5.17 1g0sA1 GLU 76 HB2 0.17 -0.04 -0.10 -0.04 2.09 2.07 1g0sA1 GLU 76 HB3 0.34 -0.01 0.12 -0.04 1.99 2.40 1g0sA1 GLU 76 HG2 0.36 -0.02 -0.36 -0.04 2.34 2.28 1g0sA1 GLU 76 HG3 0.18 0.01 -0.23 -0.04 2.34 2.25 1g0sA1 GLN 77 H 0.15 0.51 0.32 -0.55 8.47 8.90 1g0sA1 GLN 77 HA 0.23 0.16 0.60 -0.75 4.36 4.60 1g0sA1 GLN 77 HB2 0.04 0.07 0.19 -0.04 2.15 2.40 1g0sA1 GLN 77 HB3 0.09 0.06 -0.16 -0.04 2.02 1.97 1g0sA1 GLN 77 HG2 0.05 -0.05 -0.12 -0.04 2.40 2.24 1g0sA1 GLN 77 HG3 -0.00 0.07 -0.33 -0.04 2.39 2.09 1g0sA1 GLN 77 HE21 0.04 -0.02 -0.08 -0.04 6.97 6.88 1g0sA1 GLN 77 HE22 0.05 -0.02 -0.14 -0.04 7.69 7.55 1g0sA1 ILE 78 H -0.24 0.21 0.18 -0.55 8.25 7.84 1g0sA1 ILE 78 HA -0.64 0.17 0.47 -0.75 4.18 3.43 1g0sA1 ILE 78 HB -1.81 0.03 0.05 -0.04 1.89 0.12 1g0sA1 ILE 78 HG12 -0.48 -0.11 -0.25 -0.04 1.49 0.60 1g0sA1 ILE 78 HG13 -1.09 -0.02 -0.25 -0.04 1.21 -0.19 1g0sA1 ILE 78 HG23 -0.30 -0.00 0.03 -0.04 0.93 0.62 1g0sA1 ILE 78 HD13 -0.81 0.01 -0.05 -0.04 0.88 -0.01 1g0sA1 ARG 79 H -0.22 0.81 0.19 -0.55 8.46 8.70 1g0sA1 ARG 79 HA -0.06 0.12 0.75 -0.75 4.34 4.39 1g0sA1 ARG 79 HB2 -0.03 0.07 0.24 -0.04 1.90 2.14 1g0sA1 ARG 79 HB3 -0.01 -0.11 0.10 -0.04 1.80 1.74 1g0sA1 ARG 79 HG2 -0.03 0.15 -0.25 -0.04 1.67 1.51 1g0sA1 ARG 79 HG3 0.01 -0.06 -0.04 -0.04 1.67 1.54 1g0sA1 ARG 79 HD2 0.01 -0.10 0.04 -0.04 3.22 3.13 1g0sA1 ARG 79 HD3 -0.02 0.28 -0.02 -0.04 3.22 3.42 1g0sA1 ILE 80 H -0.09 0.24 0.00 -0.55 8.25 7.85 1g0sA1 ILE 80 HA -0.05 0.09 0.40 -0.75 4.18 3.87 1g0sA1 ILE 80 HB -0.09 0.04 0.10 -0.04 1.89 1.90 1g0sA1 ILE 80 HG12 -0.11 0.04 0.01 -0.04 1.49 1.39 1g0sA1 ILE 80 HG13 -0.10 -0.01 0.04 -0.04 1.21 1.10 1g0sA1 ILE 80 HG23 -0.02 0.01 -0.09 -0.04 0.93 0.79 1g0sA1 ILE 80 HD13 -0.12 0.01 0.05 -0.04 0.88 0.78 1g0sA1 ALA 81 H 0.00 0.08 -0.29 -0.55 8.40 7.65 1g0sA1 ALA 81 HA 0.01 0.10 0.40 -0.75 4.34 4.09 1g0sA1 ALA 81 HB3 0.02 0.01 0.03 -0.04 1.41 1.43 1g0sA1 ALA 82 H 0.01 0.51 -0.38 -0.55 8.40 7.99 1g0sA1 ALA 82 HA 0.02 0.09 0.52 -0.75 4.34 4.21 1g0sA1 ALA 82 HB3 0.00 0.03 0.05 -0.04 1.41 1.45 1g0sA1 TYR 83 H 0.13 0.41 -0.29 -0.55 8.29 7.99 1g0sA1 TYR 83 HA -0.01 0.05 0.22 -0.75 4.56 4.07 1g0sA1 TYR 83 HB2 -0.04 0.03 0.20 -0.04 3.06 3.20 1g0sA1 TYR 83 HB3 -0.02 -0.05 0.11 -0.04 2.98 2.98 1g0sA1 TYR 83 HD2 -0.02 -0.03 -0.15 -0.04 7.15 6.91 1g0sA1 TYR 83 HE2 0.02 -0.02 -0.03 -0.04 6.85 6.79 1g0sA1 ASP 84 H 0.16 0.13 -0.18 -0.55 8.40 7.96 1g0sA1 ASP 84 HA 0.11 0.11 0.41 -0.75 4.63 4.50 1g0sA1 ASP 84 HB2 0.05 0.02 0.02 -0.04 2.71 2.76 1g0sA1 ASP 84 HB3 0.05 0.01 0.06 -0.04 2.70 2.77 1g0sA1 THR 85 H 0.01 0.27 -0.42 -0.55 8.28 7.59 1g0sA1 THR 85 HA -0.01 0.22 0.94 -0.75 4.39 4.79 1g0sA1 THR 85 HB -0.01 -0.02 0.17 -0.04 4.32 4.43 1g0sA1 THR 85 HG23 0.00 -0.02 -0.18 -0.04 1.22 0.98 1g0sA1 SER 86 H -0.06 0.43 -0.05 -0.55 8.46 8.24 1g0sA1 SER 86 HA -0.04 0.11 0.79 -0.75 4.49 4.60 1g0sA1 SER 86 HB2 -0.03 0.04 -0.21 -0.04 3.95 3.71 1g0sA1 SER 86 HB3 -0.02 -0.06 0.08 -0.04 3.93 3.88 1g0sA1 GLU 87 H -0.04 0.14 0.13 -0.55 8.60 8.28 1g0sA1 GLU 87 HA -0.07 0.09 0.44 -0.75 4.29 3.99 1g0sA1 GLU 87 HB2 -0.04 -0.02 0.13 -0.04 2.09 2.12 1g0sA1 GLU 87 HB3 -0.04 -0.01 0.00 -0.04 1.99 1.90 1g0sA1 GLU 87 HG2 -0.04 0.01 0.03 -0.04 2.34 2.30 1g0sA1 GLU 87 HG3 -0.04 0.01 0.07 -0.04 2.34 2.34 1g0sA1 THR 88 H -0.02 0.15 -0.07 -0.55 8.28 7.80 1g0sA1 THR 88 HA 0.05 0.24 0.76 -0.75 4.39 4.68 1g0sA1 THR 88 HB 0.06 0.06 -0.08 -0.04 4.32 4.32 1g0sA1 THR 88 HG23 0.04 0.02 0.00 -0.04 1.22 1.24 1g0sA1 PRO 89 HA 0.00 0.16 0.45 -0.51 4.44 4.54 1g0sA1 PRO 89 HB2 -0.18 -0.15 -0.14 -0.04 2.28 1.77 1g0sA1 PRO 89 HB3 0.07 0.03 -0.02 -0.04 2.02 2.07 1g0sA1 PRO 89 HG2 -0.37 0.00 -0.06 -0.04 2.03 1.57 1g0sA1 PRO 89 HG3 0.09 0.05 0.01 -0.04 2.03 2.14 1g0sA1 PRO 89 HD2 0.34 0.11 0.18 -0.04 3.68 4.27 1g0sA1 PRO 89 HD3 0.01 0.23 0.03 -0.04 3.65 3.88 1g0sA1 TRP 90 H 0.45 0.09 -0.37 -0.55 7.97 7.60 1g0sA1 TRP 90 HA 0.01 0.09 0.43 -0.75 4.62 4.40 1g0sA1 TRP 90 HB2 -0.01 -0.02 0.02 -0.04 3.23 3.17 1g0sA1 TRP 90 HB3 -0.01 0.05 -0.17 -0.04 3.23 3.06 1g0sA1 TRP 90 HD1 0.03 0.03 -0.24 -0.04 7.22 7.00 1g0sA1 TRP 90 HE1 0.03 0.09 -0.03 -0.04 10.20 10.24 1g0sA1 TRP 90 HE3 0.01 -0.04 -0.01 -0.04 7.59 7.50 1g0sA1 TRP 90 HZ2 0.03 0.04 -0.01 -0.04 7.44 7.45 1g0sA1 TRP 90 HZ3 0.04 0.03 0.00 -0.04 7.13 7.16 1g0sA1 TRP 90 HH2 0.04 0.01 -0.01 -0.04 7.19 7.19 1g0sA1 LEU 91 H 0.08 0.60 0.27 -0.55 8.37 8.78 1g0sA1 LEU 91 HA 0.03 0.21 0.89 -0.75 4.35 4.73 1g0sA1 LEU 91 HB2 0.03 0.05 0.06 -0.04 1.64 1.73 1g0sA1 LEU 91 HB3 0.03 -0.01 -0.09 -0.04 1.64 1.53 1g0sA1 LEU 91 HG 0.01 -0.04 -0.04 -0.04 1.64 1.53 1g0sA1 LEU 91 HD13 0.01 0.10 -0.39 -0.04 0.93 0.61 1g0sA1 LEU 91 HD23 0.01 -0.03 -0.03 -0.04 0.89 0.81 1g0sA1 LEU 92 H -0.01 0.19 0.19 -0.55 8.37 8.20 1g0sA1 LEU 92 HA 0.03 0.22 0.71 -0.75 4.35 4.55 1g0sA1 LEU 92 HB2 -0.07 0.04 0.17 -0.04 1.64 1.74 1g0sA1 LEU 92 HB3 0.05 -0.03 -0.03 -0.04 1.64 1.59 1g0sA1 LEU 92 HG -0.08 -0.02 -0.09 -0.04 1.64 1.41 1g0sA1 LEU 92 HD13 -0.28 0.02 -0.20 -0.04 0.93 0.43 1g0sA1 LEU 92 HD23 -0.45 0.01 -0.08 -0.04 0.89 0.32 1g0sA1 GLU 93 H 0.09 0.83 0.36 -0.55 8.60 9.34 1g0sA1 GLU 93 HA 0.08 0.07 0.95 -0.75 4.29 4.63 1g0sA1 GLU 93 HB2 0.07 0.14 -0.04 -0.04 2.09 2.23 1g0sA1 GLU 93 HB3 0.07 -0.16 0.12 -0.04 1.99 1.98 1g0sA1 GLU 93 HG2 0.05 -0.05 -0.29 -0.04 2.34 2.01 1g0sA1 GLU 93 HG3 0.06 0.11 -0.52 -0.04 2.34 1.95 1g0sA1 MET 94 H 0.08 -0.00 0.10 -0.55 8.47 8.10 1g0sA1 MET 94 HA 0.10 0.18 0.69 -0.75 4.52 4.73 1g0sA1 MET 94 HB2 0.08 -0.05 -0.12 -0.04 2.15 2.02 1g0sA1 MET 94 HB3 0.08 0.18 -0.02 -0.04 2.03 2.24 1g0sA1 MET 94 HG2 0.09 -0.15 -0.11 -0.04 2.63 2.41 1g0sA1 MET 94 HG3 0.09 0.01 -0.30 -0.04 2.56 2.32 1g0sA1 MET 94 HE3 0.11 0.02 -0.17 -0.04 2.10 2.02 1g0sA1 VAL 95 H 0.08 0.39 0.29 -0.55 8.24 8.45 1g0sA1 VAL 95 HA 0.06 0.09 0.48 -0.75 4.13 4.00 1g0sA1 VAL 95 HB 0.06 0.05 0.19 -0.04 2.12 2.38 1g0sA1 VAL 95 HG13 0.04 0.01 -0.30 -0.04 0.97 0.68 1g0sA1 VAL 95 HG23 0.06 0.02 0.01 -0.04 0.95 1.00 1g0sA1 ALA 96 H 0.04 0.29 0.19 -0.55 8.40 8.38 1g0sA1 ALA 96 HA 0.03 0.18 0.64 -0.75 4.34 4.44 1g0sA1 ALA 96 HB3 0.04 -0.02 -0.10 -0.04 1.41 1.30 1g0sA1 GLY 97 H 0.02 0.49 0.32 -0.55 8.43 8.71 1g0sA1 GLY 97 HA2 0.02 0.07 0.48 -0.51 4.01 4.07 1g0sA1 GLY 97 HA3 0.02 0.09 0.34 -0.51 4.01 3.95 1g0sA1 MET 98 H 0.01 0.14 0.16 -0.55 8.47 8.24 1g0sA1 MET 98 HA 0.00 0.17 0.69 -0.75 4.52 4.64 1g0sA1 MET 98 HB2 0.03 -0.03 0.11 -0.04 2.15 2.23 1g0sA1 MET 98 HB3 0.01 -0.03 0.04 -0.04 2.03 2.01 1g0sA1 MET 98 HG2 0.00 0.13 0.02 -0.04 2.63 2.74 1g0sA1 MET 98 HG3 -0.01 0.04 0.10 -0.04 2.56 2.65 1g0sA1 MET 98 HE3 0.02 0.00 -0.05 -0.04 2.10 2.03 1g0sA1 ILE 99 H 0.01 0.65 0.38 -0.55 8.25 8.75 1g0sA1 ILE 99 HA 0.01 0.06 0.67 -0.75 4.18 4.16 1g0sA1 ILE 99 HB 0.04 -0.04 0.06 -0.04 1.89 1.91 1g0sA1 ILE 99 HG12 0.01 -0.01 -0.17 -0.04 1.49 1.27 1g0sA1 ILE 99 HG13 0.01 -0.04 -0.19 -0.04 1.21 0.95 1g0sA1 ILE 99 HG23 0.01 -0.00 -0.17 -0.04 0.93 0.72 1g0sA1 ILE 99 HD13 0.00 -0.01 -0.19 -0.04 0.88 0.64 1g0sA1 GLU 100 H 0.01 0.13 0.10 -0.55 8.60 8.29 1g0sA1 GLU 100 HA 0.01 0.20 0.89 -0.75 4.29 4.64 1g0sA1 GLU 100 HB2 0.00 0.02 0.01 -0.04 2.09 2.09 1g0sA1 GLU 100 HB3 0.00 -0.03 0.10 -0.04 1.99 2.02 1g0sA1 GLU 100 HG2 0.00 0.01 -0.01 -0.04 2.34 2.30 1g0sA1 GLU 100 HG3 0.01 0.03 -0.21 -0.04 2.34 2.12 1g0sA1 GLU 101 H 0.01 0.13 0.12 -0.55 8.60 8.31 1g0sA1 GLU 101 HA 0.01 -0.02 0.39 -0.75 4.29 3.92 1g0sA1 GLU 101 HB2 0.01 0.01 0.14 -0.04 2.09 2.21 1g0sA1 GLU 101 HB3 0.00 0.01 0.15 -0.04 1.99 2.11 1g0sA1 GLU 101 HG2 0.00 0.02 -0.01 -0.04 2.34 2.31 1g0sA1 GLU 101 HG3 0.00 0.04 -0.25 -0.04 2.34 2.09 1g0sA1 GLY 102 H 0.00 0.11 0.19 -0.55 8.43 8.18 1g0sA1 GLY 102 HA2 0.00 -0.01 0.32 -0.51 4.01 3.81 1g0sA1 GLY 102 HA3 0.00 0.10 0.47 -0.51 4.01 4.07 1g0sA1 GLU 103 H 0.00 0.40 -0.04 -0.55 8.60 8.42 1g0sA1 GLU 103 HA 0.00 0.16 0.95 -0.75 4.29 4.65 1g0sA1 GLU 103 HB2 0.00 0.03 0.07 -0.04 2.09 2.15 1g0sA1 GLU 103 HB3 0.00 -0.04 0.00 -0.04 1.99 1.92 1g0sA1 GLU 103 HG2 0.00 0.02 -0.10 -0.04 2.34 2.22 1g0sA1 GLU 103 HG3 0.00 0.13 -0.43 -0.04 2.34 2.00 1g0sA1 SER 104 H 0.00 0.12 0.15 -0.55 8.46 8.18 1g0sA1 SER 104 HA -0.00 0.23 0.68 -0.75 4.49 4.64 1g0sA1 SER 104 HB2 -0.00 0.00 0.14 -0.04 3.95 4.05 1g0sA1 SER 104 HB3 -0.00 0.15 0.08 -0.04 3.93 4.12 1g0sA1 VAL 105 H -0.01 0.23 0.14 -0.55 8.24 8.05 1g0sA1 VAL 105 HA -0.00 0.12 0.39 -0.75 4.13 3.88 1g0sA1 VAL 105 HB -0.01 -0.02 0.09 -0.04 2.12 2.14 1g0sA1 VAL 105 HG13 -0.02 0.00 -0.11 -0.04 0.97 0.81 1g0sA1 VAL 105 HG23 -0.02 0.03 0.05 -0.04 0.95 0.96 1g0sA1 GLU 106 H -0.00 0.08 -0.17 -0.55 8.60 7.97 1g0sA1 GLU 106 HA 0.01 0.12 0.34 -0.75 4.29 4.00 1g0sA1 GLU 106 HB2 0.01 0.03 0.01 -0.04 2.09 2.10 1g0sA1 GLU 106 HB3 0.00 -0.02 -0.00 -0.04 1.99 1.93 1g0sA1 GLU 106 HG2 0.01 0.03 -0.24 -0.04 2.34 2.10 1g0sA1 GLU 106 HG3 0.01 0.00 -0.03 -0.04 2.34 2.29 1g0sA1 ASP 107 H 0.00 0.01 -0.33 -0.55 8.40 7.54 1g0sA1 ASP 107 HA 0.00 0.12 0.37 -0.75 4.63 4.37 1g0sA1 ASP 107 HB2 0.00 0.05 0.14 -0.04 2.71 2.86 1g0sA1 ASP 107 HB3 0.00 0.08 -0.01 -0.04 2.70 2.74 1g0sA1 VAL 108 H 0.00 0.45 -0.19 -0.55 8.24 7.96 1g0sA1 VAL 108 HA 0.01 0.05 0.36 -0.75 4.13 3.79 1g0sA1 VAL 108 HB 0.00 0.04 0.05 -0.04 2.12 2.17 1g0sA1 VAL 108 HG13 0.01 0.02 -0.29 -0.04 0.97 0.66 1g0sA1 VAL 108 HG23 0.00 0.03 -0.02 -0.04 0.95 0.92 1g0sA1 ALA 109 H 0.01 0.58 -0.19 -0.55 8.40 8.24 1g0sA1 ALA 109 HA 0.02 0.01 0.14 -0.75 4.34 3.75 1g0sA1 ALA 109 HB3 0.02 0.00 -0.09 -0.04 1.41 1.29 1g0sA1 ARG 110 H 0.01 0.54 -0.28 -0.55 8.46 8.18 1g0sA1 ARG 110 HA 0.01 0.01 0.39 -0.75 4.34 3.99 1g0sA1 ARG 110 HB2 0.00 0.08 0.13 -0.04 1.90 2.07 1g0sA1 ARG 110 HB3 0.00 -0.01 0.00 -0.04 1.80 1.75 1g0sA1 ARG 110 HG2 0.00 -0.03 -0.04 -0.04 1.67 1.56 1g0sA1 ARG 110 HG3 0.01 0.10 0.03 -0.04 1.67 1.77 1g0sA1 ARG 110 HD2 -0.00 -0.06 -0.08 -0.04 3.22 3.04 1g0sA1 ARG 110 HD3 -0.01 0.03 -0.03 -0.04 3.22 3.18 1g0sA1 ARG 111 H 0.01 0.51 -0.15 -0.55 8.46 8.27 1g0sA1 ARG 111 HA 0.01 0.05 0.47 -0.75 4.34 4.11 1g0sA1 ARG 111 HB2 0.00 0.02 0.10 -0.04 1.90 1.98 1g0sA1 ARG 111 HB3 0.01 0.06 0.17 -0.04 1.80 1.99 1g0sA1 ARG 111 HG2 0.01 -0.02 -0.28 -0.04 1.67 1.33 1g0sA1 ARG 111 HG3 0.00 -0.01 0.02 -0.04 1.67 1.64 1g0sA1 ARG 111 HD2 0.00 -0.01 -0.03 -0.04 3.22 3.14 1g0sA1 ARG 111 HD3 0.00 -0.01 -0.03 -0.04 3.22 3.14 1g0sA1 GLU 112 H 0.01 0.74 -0.05 -0.55 8.60 8.76 1g0sA1 GLU 112 HA 0.02 0.01 0.41 -0.75 4.29 3.98 1g0sA1 GLU 112 HB2 0.02 0.08 -0.07 -0.04 2.09 2.08 1g0sA1 GLU 112 HB3 0.03 -0.04 -0.08 -0.04 1.99 1.86 1g0sA1 GLU 112 HG2 0.01 0.10 -0.01 -0.04 2.34 2.41 1g0sA1 GLU 112 HG3 0.02 -0.11 -0.40 -0.04 2.34 1.81 1g0sA1 ALA 113 H 0.02 0.45 -0.39 -0.55 8.40 7.94 1g0sA1 ALA 113 HA 0.03 -0.05 0.38 -0.75 4.34 3.95 1g0sA1 ALA 113 HB3 0.03 0.04 0.02 -0.04 1.41 1.46 1g0sA1 ILE 114 H 0.01 0.34 -0.32 -0.55 8.25 7.73 1g0sA1 ILE 114 HA 0.01 0.04 0.60 -0.75 4.18 4.08 1g0sA1 ILE 114 HB 0.01 0.12 0.22 -0.04 1.89 2.20 1g0sA1 ILE 114 HG12 0.00 0.01 -0.02 -0.04 1.49 1.44 1g0sA1 ILE 114 HG13 0.01 0.13 0.15 -0.04 1.21 1.46 1g0sA1 ILE 114 HG23 0.00 -0.02 -0.13 -0.04 0.93 0.75 1g0sA1 ILE 114 HD13 -0.00 -0.04 0.02 -0.04 0.88 0.81 1g0sA1 GLU 115 H 0.01 0.44 0.07 -0.55 8.60 8.57 1g0sA1 GLU 115 HA 0.01 0.16 0.63 -0.75 4.29 4.34 1g0sA1 GLU 115 HB2 0.01 -0.01 0.09 -0.04 2.09 2.14 1g0sA1 GLU 115 HB3 0.01 -0.03 0.09 -0.04 1.99 2.01 1g0sA1 GLU 115 HG2 0.01 0.28 0.14 -0.04 2.34 2.73 1g0sA1 GLU 115 HG3 0.01 -0.00 0.02 -0.04 2.34 2.33 1g0sA1 GLU 116 H 0.03 0.48 -0.12 -0.55 8.60 8.44 1g0sA1 GLU 116 HA 0.03 0.20 0.93 -0.75 4.29 4.70 1g0sA1 GLU 116 HB2 0.04 -0.00 0.08 -0.04 2.09 2.17 1g0sA1 GLU 116 HB3 0.05 -0.05 -0.00 -0.04 1.99 1.95 1g0sA1 GLU 116 HG2 0.03 0.00 -0.03 -0.04 2.34 2.30 1g0sA1 GLU 116 HG3 0.03 0.05 0.08 -0.04 2.34 2.45 1g0sA1 ALA 117 H 0.03 0.21 -0.03 -0.55 8.40 8.07 1g0sA1 ALA 117 HA 0.04 0.29 0.94 -0.75 4.34 4.86 1g0sA1 ALA 117 HB3 0.05 -0.03 -0.01 -0.04 1.41 1.38 1g0sA1 GLY 118 H 0.02 0.24 -0.12 -0.55 8.43 8.02 1g0sA1 GLY 118 HA2 0.01 0.15 0.41 -0.51 4.01 4.07 1g0sA1 GLY 118 HA3 0.01 0.00 0.40 -0.51 4.01 3.91 1g0sA1 LEU 119 H 0.02 0.56 -0.09 -0.55 8.37 8.31 1g0sA1 LEU 119 HA 0.01 0.23 0.83 -0.75 4.35 4.67 1g0sA1 LEU 119 HB2 0.03 0.00 -0.10 -0.04 1.64 1.53 1g0sA1 LEU 119 HB3 0.02 -0.07 -0.26 -0.04 1.64 1.28 1g0sA1 LEU 119 HG 0.03 0.25 -0.30 -0.04 1.64 1.58 1g0sA1 LEU 119 HD13 0.05 -0.04 -0.11 -0.04 0.93 0.79 1g0sA1 LEU 119 HD23 0.02 -0.00 -0.21 -0.04 0.89 0.66 1g0sA1 ILE 120 H -0.01 0.20 0.01 -0.55 8.25 7.90 1g0sA1 ILE 120 HA -0.01 0.16 0.83 -0.75 4.18 4.41 1g0sA1 ILE 120 HB -0.02 -0.05 0.13 -0.04 1.89 1.91 1g0sA1 ILE 120 HG12 -0.01 0.04 -0.13 -0.04 1.49 1.36 1g0sA1 ILE 120 HG13 -0.01 0.03 -0.19 -0.04 1.21 1.00 1g0sA1 ILE 120 HG23 -0.02 0.02 -0.09 -0.04 0.93 0.80 1g0sA1 ILE 120 HD13 -0.01 -0.01 -0.03 -0.04 0.88 0.79 1g0sA1 VAL 121 H -0.01 0.17 -0.02 -0.55 8.24 7.83 1g0sA1 VAL 121 HA -0.04 0.13 0.46 -0.75 4.13 3.93 1g0sA1 VAL 121 HB -0.01 -0.02 0.01 -0.04 2.12 2.05 1g0sA1 VAL 121 HG13 -0.02 0.02 -0.29 -0.04 0.97 0.63 1g0sA1 VAL 121 HG23 0.02 0.00 -0.19 -0.04 0.95 0.74 1g0sA1 LYS 122 H -0.14 0.75 0.24 -0.55 8.42 8.72 1g0sA1 LYS 122 HA -0.11 0.11 0.66 -0.75 4.32 4.23 1g0sA1 LYS 122 HB2 -0.30 -0.05 0.24 -0.04 1.87 1.71 1g0sA1 LYS 122 HB3 -0.21 -0.02 0.16 -0.04 1.79 1.68 1g0sA1 LYS 122 HG2 -0.10 0.00 -0.04 -0.04 1.46 1.28 1g0sA1 LYS 122 HG3 -0.11 0.11 -0.04 -0.04 1.46 1.37 1g0sA1 LYS 122 HD2 -0.17 -0.03 -0.15 -0.04 1.69 1.29 1g0sA1 LYS 122 HD3 -0.14 0.00 -0.02 -0.04 1.68 1.49 1g0sA1 LYS 122 HE2 -0.07 0.03 -0.03 -0.04 2.99 2.88 1g0sA1 LYS 122 HE3 -0.07 -0.05 -0.05 -0.04 2.99 2.77 1g0sA1 ARG 123 H -0.45 0.08 0.19 -0.55 8.46 7.73 1g0sA1 ARG 123 HA -0.11 0.11 0.58 -0.75 4.34 4.16 1g0sA1 ARG 123 HB2 -1.06 -0.05 0.16 -0.04 1.90 0.91 1g0sA1 ARG 123 HB3 -0.07 0.10 0.05 -0.04 1.80 1.84 1g0sA1 ARG 123 HG2 -0.07 0.02 0.06 -0.04 1.67 1.65 1g0sA1 ARG 123 HG3 -0.24 -0.06 0.05 -0.04 1.67 1.39 1g0sA1 ARG 123 HD2 0.01 0.03 0.02 -0.04 3.22 3.24 1g0sA1 ARG 123 HD3 -0.04 0.02 0.03 -0.04 3.22 3.18 1g0sA1 THR 124 H 0.07 0.21 0.26 -0.55 8.28 8.27 1g0sA1 THR 124 HA 0.20 0.39 1.04 -0.75 4.39 5.27 1g0sA1 THR 124 HB 0.07 -0.08 -0.04 -0.04 4.32 4.23 1g0sA1 THR 124 HG23 0.03 0.02 -0.21 -0.04 1.22 1.02 1g0sA1 LYS 125 H 0.17 0.33 0.25 -0.55 8.42 8.62 1g0sA1 LYS 125 HA 0.11 0.17 0.77 -0.75 4.32 4.62 1g0sA1 LYS 125 HB2 0.35 0.03 -0.29 -0.04 1.87 1.92 1g0sA1 LYS 125 HB3 0.06 -0.09 0.04 -0.04 1.79 1.77 1g0sA1 LYS 125 HG2 0.01 0.13 -0.07 -0.04 1.46 1.49 1g0sA1 LYS 125 HG3 0.08 0.02 0.08 -0.04 1.46 1.60 1g0sA1 LYS 125 HD2 -0.09 0.01 -0.05 -0.04 1.69 1.52 1g0sA1 LYS 125 HD3 -0.14 -0.06 -0.07 -0.04 1.68 1.38 1g0sA1 LYS 125 HE2 -0.06 -0.03 -0.04 -0.04 2.99 2.82 1g0sA1 LYS 125 HE3 0.07 0.04 -0.03 -0.04 2.99 3.02 1g0sA1 PRO 126 HA -0.10 0.03 0.64 -0.51 4.44 4.50 1g0sA1 PRO 126 HB2 -0.06 0.05 -0.04 -0.04 2.28 2.19 1g0sA1 PRO 126 HB3 -0.03 -0.04 0.08 -0.04 2.02 1.98 1g0sA1 PRO 126 HG2 -0.02 0.08 0.12 -0.04 2.03 2.17 1g0sA1 PRO 126 HG3 -0.00 0.03 0.07 -0.04 2.03 2.09 1g0sA1 PRO 126 HD2 0.03 0.14 0.24 -0.04 3.68 4.05 1g0sA1 PRO 126 HD3 0.02 0.09 0.12 -0.04 3.65 3.84 1g0sA1 VAL 127 H -0.25 0.57 0.39 -0.55 8.24 8.40 1g0sA1 VAL 127 HA -0.69 0.20 0.85 -0.75 4.13 3.74 1g0sA1 VAL 127 HB -0.49 -0.04 -0.09 -0.04 2.12 1.46 1g0sA1 VAL 127 HG13 -1.24 -0.00 -0.19 -0.04 0.97 -0.50 1g0sA1 VAL 127 HG23 -1.44 0.01 -0.17 -0.04 0.95 -0.69 1g0sA1 LEU 128 H -0.19 0.32 0.28 -0.55 8.37 8.23 1g0sA1 LEU 128 HA -0.05 0.09 0.61 -0.75 4.35 4.25 1g0sA1 LEU 128 HB2 -0.11 0.22 -0.57 -0.04 1.64 1.13 1g0sA1 LEU 128 HB3 -0.06 -0.09 -0.13 -0.04 1.64 1.32 1g0sA1 LEU 128 HG 0.05 0.04 0.00 -0.04 1.64 1.69 1g0sA1 LEU 128 HD13 0.07 0.01 -0.10 -0.04 0.93 0.87 1g0sA1 LEU 128 HD23 0.12 -0.02 -0.35 -0.04 0.89 0.61 1g0sA1 SER 129 H 0.02 0.27 0.18 -0.55 8.46 8.39 1g0sA1 SER 129 HA -0.00 0.21 1.12 -0.75 4.49 5.06 1g0sA1 SER 129 HB2 -0.03 -0.04 0.02 -0.04 3.95 3.86 1g0sA1 SER 129 HB3 -0.01 0.03 0.15 -0.04 3.93 4.05 1g0sA1 PHE 130 H -0.14 0.65 0.34 -0.55 8.34 8.63 1g0sA1 PHE 130 HA -0.01 0.23 1.05 -0.75 4.62 5.14 1g0sA1 PHE 130 HB2 0.01 0.07 0.02 -0.04 3.15 3.20 1g0sA1 PHE 130 HB3 0.00 -0.00 -0.20 -0.04 3.06 2.81 1g0sA1 PHE 130 HD2 -0.00 0.11 -0.34 -0.04 7.28 7.01 1g0sA1 PHE 130 HE2 0.01 -0.02 -0.14 -0.04 7.38 7.19 1g0sA1 PHE 130 HZ 0.02 -0.14 -0.18 -0.04 7.32 6.97 1g0sA1 LEU 131 H 0.16 0.21 0.16 -0.55 8.37 8.35 1g0sA1 LEU 131 HA -0.05 0.26 0.87 -0.75 4.35 4.67 1g0sA1 LEU 131 HB2 0.06 -0.01 0.18 -0.04 1.64 1.83 1g0sA1 LEU 131 HB3 0.03 0.01 0.03 -0.04 1.64 1.67 1g0sA1 LEU 131 HG 0.00 -0.06 -0.07 -0.04 1.64 1.47 1g0sA1 LEU 131 HD13 0.01 0.00 0.01 -0.04 0.93 0.91 1g0sA1 LEU 131 HD23 -0.03 0.02 -0.06 -0.04 0.89 0.78 1g0sA1 ALA 132 H -0.04 0.48 0.13 -0.55 8.40 8.42 1g0sA1 ALA 132 HA 0.37 0.02 0.29 -0.75 4.34 4.26 1g0sA1 ALA 132 HB3 0.06 -0.02 0.00 -0.04 1.41 1.42 1g0sA1 SER 133 H 0.05 0.13 -0.30 -0.55 8.46 7.80 1g0sA1 SER 133 HA 0.05 0.16 0.50 -0.75 4.49 4.45 1g0sA1 SER 133 HB2 0.05 0.20 -0.21 -0.04 3.95 3.96 1g0sA1 SER 133 HB3 0.04 -0.08 0.05 -0.04 3.93 3.89 1g0sA1 PRO 134 HA -0.01 0.31 0.42 -0.51 4.44 4.65 1g0sA1 PRO 134 HB2 -0.01 0.05 0.01 -0.04 2.28 2.30 1g0sA1 PRO 134 HB3 0.00 0.02 0.10 -0.04 2.02 2.11 1g0sA1 PRO 134 HG2 0.02 0.03 0.00 -0.04 2.03 2.05 1g0sA1 PRO 134 HG3 0.03 0.06 0.04 -0.04 2.03 2.11 1g0sA1 PRO 134 HD2 0.05 0.17 0.05 -0.04 3.68 3.91 1g0sA1 PRO 134 HD3 0.05 0.13 -0.09 -0.04 3.65 3.70 1g0sA1 GLY 135 H 0.01 0.05 -0.52 -0.55 8.43 7.43 1g0sA1 GLY 135 HA2 -0.01 0.11 0.49 -0.51 4.01 4.09 1g0sA1 GLY 135 HA3 0.01 0.00 0.28 -0.51 4.01 3.78 1g0sA1 GLY 136 H 0.00 0.38 0.05 -0.55 8.43 8.31 1g0sA1 GLY 136 HA2 -0.01 0.30 1.02 -0.51 4.01 4.81 1g0sA1 GLY 136 HA3 0.00 -0.04 0.30 -0.51 4.01 3.77 1g0sA1 THR 137 H 0.01 0.46 0.22 -0.55 8.28 8.42 1g0sA1 THR 137 HA 0.04 0.18 1.07 -0.75 4.39 4.93 1g0sA1 THR 137 HB 0.18 0.03 -0.06 -0.04 4.32 4.43 1g0sA1 THR 137 HG23 0.05 0.03 -0.07 -0.04 1.22 1.19 1g0sA1 SER 138 H -0.04 0.42 0.23 -0.55 8.46 8.52 1g0sA1 SER 138 HA -0.00 0.17 0.56 -0.75 4.49 4.46 1g0sA1 SER 138 HB2 0.11 0.01 0.07 -0.04 3.95 4.09 1g0sA1 SER 138 HB3 0.02 0.03 0.01 -0.04 3.93 3.95 1g0sA1 GLU 139 H -0.05 0.01 -0.12 -0.55 8.60 7.89 1g0sA1 GLU 139 HA -0.02 0.16 0.38 -0.75 4.29 4.06 1g0sA1 GLU 139 HB2 -0.15 0.01 0.08 -0.04 2.09 1.98 1g0sA1 GLU 139 HB3 -0.04 -0.10 0.04 -0.04 1.99 1.86 1g0sA1 GLU 139 HG2 -0.10 -0.08 -0.49 -0.04 2.34 1.64 1g0sA1 GLU 139 HG3 -0.10 0.12 -0.03 -0.04 2.34 2.29 1g0sA1 ARG 140 H 0.47 0.20 0.33 -0.55 8.46 8.90 1g0sA1 ARG 140 HA -0.15 0.27 0.98 -0.75 4.34 4.68 1g0sA1 ARG 140 HB2 -0.11 0.06 0.00 -0.04 1.90 1.81 1g0sA1 ARG 140 HB3 -0.21 -0.03 0.14 -0.04 1.80 1.66 1g0sA1 ARG 140 HG2 -0.23 -0.03 -0.07 -0.04 1.67 1.29 1g0sA1 ARG 140 HG3 -0.14 -0.02 -0.37 -0.04 1.67 1.10 1g0sA1 ARG 140 HD2 -0.11 -0.04 -0.13 -0.04 3.22 2.90 1g0sA1 ARG 140 HD3 -0.12 0.02 -0.24 -0.04 3.22 2.84 1g0sA1 SER 141 H -0.49 0.75 0.34 -0.55 8.46 8.52 1g0sA1 SER 141 HA -0.17 0.25 1.00 -0.75 4.49 4.82 1g0sA1 SER 141 HB2 -1.23 -0.01 0.06 -0.04 3.95 2.72 1g0sA1 SER 141 HB3 -0.25 0.01 -0.13 -0.04 3.93 3.52 1g0sA1 SER 142 H -0.08 0.65 0.35 -0.55 8.46 8.83 1g0sA1 SER 142 HA -0.05 0.15 1.10 -0.75 4.49 4.93 1g0sA1 SER 142 HB2 -0.04 -0.06 0.22 -0.04 3.95 4.04 1g0sA1 SER 142 HB3 -0.04 0.03 0.03 -0.04 3.93 3.90 1g0sA1 ILE 143 H -0.00 0.91 0.47 -0.55 8.25 9.07 1g0sA1 ILE 143 HA -0.01 0.22 0.96 -0.75 4.18 4.59 1g0sA1 ILE 143 HB -0.09 -0.08 0.21 -0.04 1.89 1.88 1g0sA1 ILE 143 HG12 0.14 -0.04 -0.08 -0.04 1.49 1.47 1g0sA1 ILE 143 HG13 0.21 0.01 -0.06 -0.04 1.21 1.32 1g0sA1 ILE 143 HG23 -0.10 -0.01 -0.13 -0.04 0.93 0.65 1g0sA1 ILE 143 HD13 0.12 -0.01 -0.06 -0.04 0.88 0.89 1g0sA1 MET 144 H -0.04 0.64 0.44 -0.55 8.47 8.96 1g0sA1 MET 144 HA -0.14 0.12 0.93 -0.75 4.52 4.68 1g0sA1 MET 144 HB2 -0.00 0.04 0.00 -0.04 2.15 2.14 1g0sA1 MET 144 HB3 0.01 0.01 -0.08 -0.04 2.03 1.92 1g0sA1 MET 144 HG2 -0.04 -0.00 -0.15 -0.04 2.63 2.40 1g0sA1 MET 144 HG3 -0.03 -0.01 -0.37 -0.04 2.56 2.11 1g0sA1 MET 144 HE3 0.02 0.00 -0.20 -0.04 2.10 1.88 1g0sA1 VAL 145 H -0.05 0.67 0.33 -0.55 8.24 8.64 1g0sA1 VAL 145 HA 0.07 0.13 0.98 -0.75 4.13 4.56 1g0sA1 VAL 145 HB 0.38 -0.02 -0.06 -0.04 2.12 2.39 1g0sA1 VAL 145 HG13 0.31 0.01 -0.03 -0.04 0.97 1.23 1g0sA1 VAL 145 HG23 -0.30 0.04 -0.02 -0.04 0.95 0.64 1g0sA1 GLY 146 H 0.21 0.62 0.19 -0.55 8.43 8.91 1g0sA1 GLY 146 HA2 0.14 0.26 0.97 -0.51 4.01 4.87 1g0sA1 GLY 146 HA3 0.10 -0.03 0.19 -0.51 4.01 3.75 1g0sA1 GLU 147 H -0.26 0.90 0.27 -0.55 8.60 8.97 1g0sA1 GLU 147 HA -0.06 0.25 0.71 -0.75 4.29 4.44 1g0sA1 GLU 147 HB2 -2.49 0.04 0.15 -0.04 2.09 -0.25 1g0sA1 GLU 147 HB3 -0.82 -0.19 0.32 -0.04 1.99 1.26 1g0sA1 GLU 147 HG2 -0.33 -0.01 -0.18 -0.04 2.34 1.78 1g0sA1 GLU 147 HG3 -0.39 0.03 0.13 -0.04 2.34 2.08 1g0sA1 VAL 148 H -0.03 0.58 0.34 -0.55 8.24 8.57 1g0sA1 VAL 148 HA -0.07 0.23 0.76 -0.75 4.13 4.30 1g0sA1 VAL 148 HB 0.00 0.01 -0.15 -0.04 2.12 1.94 1g0sA1 VAL 148 HG13 0.02 0.05 -0.45 -0.04 0.97 0.55 1g0sA1 VAL 148 HG23 0.05 -0.01 -0.47 -0.04 0.95 0.48 1g0sA1 ASP 149 H -0.03 0.31 0.06 -0.55 8.40 8.20 1g0sA1 ASP 149 HA -0.04 0.10 0.84 -0.75 4.63 4.77 1g0sA1 ASP 149 HB2 -0.04 0.09 0.09 -0.04 2.71 2.81 1g0sA1 ASP 149 HB3 -0.02 0.03 0.23 -0.04 2.70 2.90 1g0sA1 ALA 150 H -0.02 0.16 -0.01 -0.55 8.40 7.99 1g0sA1 ALA 150 HA 0.02 0.11 0.21 -0.75 4.34 3.93 1g0sA1 ALA 150 HB3 0.02 0.02 -0.05 -0.04 1.41 1.36 1g0sA1 THR 151 H -0.00 -0.01 -0.47 -0.55 8.28 7.24 1g0sA1 THR 151 HA 0.01 0.14 0.48 -0.75 4.39 4.26 1g0sA1 THR 151 HB -0.00 0.02 -0.06 -0.04 4.32 4.23 1g0sA1 THR 151 HG23 0.00 0.02 0.03 -0.04 1.22 1.23 1g0sA1 THR 152 H -0.00 0.33 -0.16 -0.55 8.28 7.90 1g0sA1 THR 152 HA -0.00 0.17 0.68 -0.75 4.39 4.48 1g0sA1 THR 152 HB -0.00 0.04 0.17 -0.04 4.32 4.48 1g0sA1 THR 152 HG23 -0.01 -0.04 0.02 -0.04 1.22 1.14 1g0sA1 ALA 153 H 0.01 0.08 -0.48 -0.55 8.40 7.47 1g0sA1 ALA 153 HA 0.02 0.16 0.28 -0.75 4.34 4.05 1g0sA1 ALA 153 HB3 0.03 -0.04 0.00 -0.04 1.41 1.36 1g0sA1 SER 154 H 0.02 0.43 0.07 -0.55 8.46 8.44 1g0sA1 SER 154 HA 0.00 0.17 0.58 -0.75 4.49 4.49 1g0sA1 SER 154 HB2 0.01 0.16 -0.16 -0.04 3.95 3.92 1g0sA1 SER 154 HB3 0.01 -0.01 -0.03 -0.04 3.93 3.86 1g0sA1 ASN 163 HA 0.03 0.35 0.28 -0.75 4.76 4.67 1g0sA1 ASN 163 HB2 0.02 0.00 0.37 -0.04 2.88 3.23 1g0sA1 ASN 163 HB3 0.02 0.06 0.35 -0.04 2.79 3.18 1g0sA1 ASN 163 HD21 0.01 -0.04 -0.01 -0.04 7.03 6.95 1g0sA1 ASN 163 HD22 0.01 0.06 -0.08 -0.04 7.74 7.69 1g0sA1 GLU 164 H 0.03 0.21 0.19 -0.55 8.60 8.49 1g0sA1 GLU 164 HA 0.04 0.13 0.64 -0.75 4.29 4.35 1g0sA1 GLU 164 HB2 0.04 -0.02 0.13 -0.04 2.09 2.21 1g0sA1 GLU 164 HB3 0.03 0.00 0.12 -0.04 1.99 2.10 1g0sA1 GLU 164 HG2 0.03 0.02 0.10 -0.04 2.34 2.45 1g0sA1 GLU 164 HG3 0.04 0.02 -0.20 -0.04 2.34 2.15 1g0sA1 ASP 165 H 0.05 0.10 -0.05 -0.55 8.40 7.95 1g0sA1 ASP 165 HA 0.10 0.16 0.88 -0.75 4.63 5.03 1g0sA1 ASP 165 HB2 0.04 0.04 0.09 -0.04 2.71 2.83 1g0sA1 ASP 165 HB3 0.04 -0.02 0.04 -0.04 2.70 2.73 1g0sA1 ILE 166 H 0.06 0.07 -0.14 -0.55 8.25 7.69 1g0sA1 ILE 166 HA 0.12 0.40 1.04 -0.75 4.18 4.98 1g0sA1 ILE 166 HB 0.05 0.09 0.09 -0.04 1.89 2.08 1g0sA1 ILE 166 HG12 0.07 0.08 -0.19 -0.04 1.49 1.41 1g0sA1 ILE 166 HG13 0.05 -0.19 -0.40 -0.04 1.21 0.63 1g0sA1 ILE 166 HG23 0.08 -0.02 -0.20 -0.04 0.93 0.75 1g0sA1 ILE 166 HD13 0.04 -0.01 -0.04 -0.04 0.88 0.84 1g0sA1 ARG 167 H 0.14 0.47 0.27 -0.55 8.46 8.78 1g0sA1 ARG 167 HA 0.01 0.22 0.94 -0.75 4.34 4.76 1g0sA1 ARG 167 HB2 0.05 0.03 -0.03 -0.04 1.90 1.91 1g0sA1 ARG 167 HB3 0.12 -0.09 0.07 -0.04 1.80 1.85 1g0sA1 ARG 167 HG2 -0.33 0.10 -0.15 -0.04 1.67 1.25 1g0sA1 ARG 167 HG3 -0.08 0.01 0.10 -0.04 1.67 1.66 1g0sA1 ARG 167 HD2 -0.09 -0.01 -0.01 -0.04 3.22 3.06 1g0sA1 ARG 167 HD3 -0.03 0.01 -0.03 -0.04 3.22 3.14 1g0sA1 VAL 168 H -0.04 0.16 0.18 -0.55 8.24 7.99 1g0sA1 VAL 168 HA 0.08 0.22 0.80 -0.75 4.13 4.47 1g0sA1 VAL 168 HB -0.01 -0.09 0.12 -0.04 2.12 2.10 1g0sA1 VAL 168 HG13 0.04 -0.03 -0.14 -0.04 0.97 0.80 1g0sA1 VAL 168 HG23 0.04 0.04 0.04 -0.04 0.95 1.02 1g0sA1 HIS 169 H 0.18 0.76 0.30 -0.55 8.41 9.11 1g0sA1 HIS 169 HA 0.09 0.15 0.84 -0.75 4.63 4.96 1g0sA1 HIS 169 HB2 0.15 -0.06 0.05 -0.04 3.26 3.36 1g0sA1 HIS 169 HB3 0.19 -0.03 -0.10 -0.04 3.20 3.22 1g0sA1 HIS 169 HD2 0.08 0.10 -0.33 -0.04 6.97 6.78 1g0sA1 HIS 169 HE1 0.02 -0.02 -0.10 -0.04 7.75 7.60 1g0sA1 VAL 170 H 0.11 0.22 0.10 -0.55 8.24 8.11 1g0sA1 VAL 170 HA 0.11 0.23 1.06 -0.75 4.13 4.78 1g0sA1 VAL 170 HB 0.06 -0.01 0.15 -0.04 2.12 2.28 1g0sA1 VAL 170 HG13 0.05 -0.00 -0.14 -0.04 0.97 0.84 1g0sA1 VAL 170 HG23 0.05 0.03 -0.04 -0.04 0.95 0.95 1g0sA1 VAL 171 H 0.09 0.55 0.35 -0.55 8.24 8.67 1g0sA1 VAL 171 HA 0.00 0.18 0.84 -0.75 4.13 4.40 1g0sA1 VAL 171 HB -0.26 -0.11 0.10 -0.04 2.12 1.81 1g0sA1 VAL 171 HG13 0.15 0.01 -0.30 -0.04 0.97 0.79 1g0sA1 VAL 171 HG23 -0.04 0.04 -0.13 -0.04 0.95 0.78 1g0sA1 SER 172 H -0.10 0.10 0.19 -0.55 8.46 8.11 1g0sA1 SER 172 HA 0.01 0.27 0.72 -0.75 4.49 4.74 1g0sA1 SER 172 HB2 -0.03 0.11 0.25 -0.04 3.95 4.25 1g0sA1 SER 172 HB3 -0.04 0.11 0.19 -0.04 3.93 4.15 1g0sA1 ARG 173 H 0.05 0.68 0.26 -0.55 8.46 8.90 1g0sA1 ARG 173 HA 0.04 0.07 0.36 -0.75 4.34 4.06 1g0sA1 ARG 173 HB2 0.17 0.04 -0.11 -0.04 1.90 1.96 1g0sA1 ARG 173 HB3 0.02 0.05 0.08 -0.04 1.80 1.91 1g0sA1 ARG 173 HG2 -0.15 -0.02 -0.40 -0.04 1.67 1.06 1g0sA1 ARG 173 HG3 -0.10 -0.01 -0.09 -0.04 1.67 1.42 1g0sA1 ARG 173 HD2 -0.43 0.05 -0.17 -0.04 3.22 2.63 1g0sA1 ARG 173 HD3 -0.22 0.01 -0.11 -0.04 3.22 2.86 1g0sA1 GLU 174 H -0.06 0.16 -0.10 -0.55 8.60 8.07 1g0sA1 GLU 174 HA -0.03 0.11 0.39 -0.75 4.29 4.00 1g0sA1 GLU 174 HB2 -0.07 -0.02 0.06 -0.04 2.09 2.02 1g0sA1 GLU 174 HB3 -0.05 0.05 0.01 -0.04 1.99 1.97 1g0sA1 GLU 174 HG2 -0.09 -0.05 0.06 -0.04 2.34 2.22 1g0sA1 GLU 174 HG3 -0.05 0.06 0.04 -0.04 2.34 2.35 1g0sA1 GLN 175 H -0.17 0.07 -0.35 -0.55 8.47 7.48 1g0sA1 GLN 175 HA -0.42 0.09 0.42 -0.75 4.36 3.70 1g0sA1 GLN 175 HB2 -0.33 -0.01 0.10 -0.04 2.15 1.86 1g0sA1 GLN 175 HB3 -0.40 0.07 0.12 -0.04 2.02 1.77 1g0sA1 GLN 175 HG2 -0.80 0.01 -0.02 -0.04 2.40 1.55 1g0sA1 GLN 175 HG3 -2.04 0.03 -0.30 -0.04 2.39 0.04 1g0sA1 GLN 175 HE21 -0.11 0.03 -0.01 -0.04 6.97 6.84 1g0sA1 GLN 175 HE22 -0.21 -0.00 0.00 -0.04 7.69 7.44 1g0sA1 ALA 176 H -0.21 0.52 -0.16 -0.55 8.40 8.00 1g0sA1 ALA 176 HA -0.03 0.03 0.31 -0.75 4.34 3.90 1g0sA1 ALA 176 HB3 0.06 0.03 0.01 -0.04 1.41 1.46 1g0sA1 TYR 177 H 0.06 0.62 -0.18 -0.55 8.29 8.24 1g0sA1 TYR 177 HA 0.01 0.02 0.37 -0.75 4.56 4.21 1g0sA1 TYR 177 HB2 -0.06 0.03 0.06 -0.04 3.06 3.05 1g0sA1 TYR 177 HB3 -0.08 0.04 0.11 -0.04 2.98 3.00 1g0sA1 TYR 177 HD2 -0.03 0.01 -0.11 -0.04 7.15 6.98 1g0sA1 TYR 177 HE2 -0.01 0.00 -0.04 -0.04 6.85 6.75 1g0sA1 GLN 178 H -0.06 0.65 -0.12 -0.55 8.47 8.38 1g0sA1 GLN 178 HA -0.17 0.01 0.44 -0.75 4.36 3.88 1g0sA1 GLN 178 HB2 -0.10 0.23 0.20 -0.04 2.15 2.44 1g0sA1 GLN 178 HB3 -0.14 0.03 0.04 -0.04 2.02 1.90 1g0sA1 GLN 178 HG2 -0.03 -0.02 0.01 -0.04 2.40 2.32 1g0sA1 GLN 178 HG3 -0.01 -0.02 0.01 -0.04 2.39 2.34 1g0sA1 GLN 178 HE21 -0.02 0.01 0.00 -0.04 6.97 6.93 1g0sA1 GLN 178 HE22 -0.01 0.00 0.02 -0.04 7.69 7.65 1g0sA1 TRP 179 H -0.01 0.52 -0.39 -0.55 7.97 7.55 1g0sA1 TRP 179 HA -0.05 0.02 0.42 -0.75 4.62 4.26 1g0sA1 TRP 179 HB2 -0.02 0.21 0.10 -0.04 3.23 3.48 1g0sA1 TRP 179 HB3 -0.03 -0.11 -0.10 -0.04 3.23 2.95 1g0sA1 TRP 179 HD1 -0.03 -0.02 -0.11 -0.04 7.22 7.02 1g0sA1 TRP 179 HE1 -0.01 -0.01 -0.05 -0.04 10.20 10.09 1g0sA1 TRP 179 HE3 -0.01 0.00 -0.12 -0.04 7.59 7.42 1g0sA1 TRP 179 HZ2 0.00 0.00 -0.06 -0.04 7.44 7.34 1g0sA1 TRP 179 HZ3 -0.02 -0.00 -0.14 -0.04 7.13 6.93 1g0sA1 TRP 179 HH2 0.01 0.01 -0.10 -0.04 7.19 7.07 1g0sA1 VAL 180 H 0.02 0.40 -0.26 -0.55 8.24 7.86 1g0sA1 VAL 180 HA 0.03 0.17 0.56 -0.75 4.13 4.14 1g0sA1 VAL 180 HB -0.20 0.18 0.18 -0.04 2.12 2.25 1g0sA1 VAL 180 HG13 -0.03 -0.00 -0.11 -0.04 0.97 0.79 1g0sA1 VAL 180 HG23 0.08 0.02 -0.04 -0.04 0.95 0.97 1g0sA1 GLU 181 H -0.27 0.45 -0.07 -0.55 8.60 8.16 1g0sA1 GLU 181 HA -0.14 0.03 0.40 -0.75 4.29 3.83 1g0sA1 GLU 181 HB2 -0.19 0.12 0.20 -0.04 2.09 2.17 1g0sA1 GLU 181 HB3 -0.11 -0.03 0.02 -0.04 1.99 1.82 1g0sA1 GLU 181 HG2 -0.90 0.04 0.04 -0.04 2.34 1.48 1g0sA1 GLU 181 HG3 -0.44 -0.05 -0.01 -0.04 2.34 1.80 1g0sA1 GLU 182 H 0.01 0.40 -0.21 -0.55 8.60 8.25 1g0sA1 GLU 182 HA -0.00 0.11 0.60 -0.75 4.29 4.24 1g0sA1 GLU 182 HB2 0.10 -0.05 0.06 -0.04 2.09 2.16 1g0sA1 GLU 182 HB3 0.04 -0.03 0.12 -0.04 1.99 2.08 1g0sA1 GLU 182 HG2 0.04 -0.04 0.00 -0.04 2.34 2.30 1g0sA1 GLU 182 HG3 0.03 0.13 0.06 -0.04 2.34 2.52 1g0sA1 GLY 183 H -0.01 0.34 -0.62 -0.55 8.43 7.59 1g0sA1 GLY 183 HA2 -0.01 0.08 0.25 -0.51 4.01 3.82 1g0sA1 GLY 183 HA3 -0.02 0.07 0.46 -0.51 4.01 4.02 1g0sA1 LYS 184 H -0.00 0.31 -0.16 -0.55 8.42 8.01 1g0sA1 LYS 184 HA -0.12 0.08 0.49 -0.75 4.32 4.01 1g0sA1 LYS 184 HB2 -0.23 -0.04 0.06 -0.04 1.87 1.62 1g0sA1 LYS 184 HB3 -0.49 -0.05 0.04 -0.04 1.79 1.25 1g0sA1 LYS 184 HG2 -0.14 0.03 -0.07 -0.04 1.46 1.24 1g0sA1 LYS 184 HG3 -0.04 0.03 -0.10 -0.04 1.46 1.31 1g0sA1 LYS 184 HD2 -0.26 -0.04 -0.02 -0.04 1.69 1.33 1g0sA1 LYS 184 HD3 -0.32 -0.02 -0.02 -0.04 1.68 1.27 1g0sA1 LYS 184 HE2 -0.03 0.04 -0.03 -0.04 2.99 2.93 1g0sA1 LYS 184 HE3 0.07 0.01 -0.02 -0.04 2.99 3.01 1g0sA1 ILE 185 H 0.02 0.44 -0.25 -0.55 8.25 7.92 1g0sA1 ILE 185 HA -0.00 0.10 0.80 -0.75 4.18 4.32 1g0sA1 ILE 185 HB 0.11 -0.01 -0.12 -0.04 1.89 1.83 1g0sA1 ILE 185 HG12 0.08 0.04 -0.06 -0.04 1.49 1.51 1g0sA1 ILE 185 HG13 0.16 -0.04 -0.32 -0.04 1.21 0.96 1g0sA1 ILE 185 HG23 0.08 0.01 -0.18 -0.04 0.93 0.80 1g0sA1 ILE 185 HD13 0.34 0.04 -0.09 -0.04 0.88 1.12 1g0sA1 ASP 186 H 0.00 0.12 0.01 -0.55 8.40 7.98 1g0sA1 ASP 186 HA 0.01 0.21 0.80 -0.75 4.63 4.89 1g0sA1 ASP 186 HB2 -0.00 -0.03 0.15 -0.04 2.71 2.78 1g0sA1 ASP 186 HB3 -0.01 0.16 -0.27 -0.04 2.70 2.53 1g0sA1 ASN 187 H 0.03 0.10 0.07 -0.55 8.53 8.18 1g0sA1 ASN 187 HA 0.03 0.21 0.76 -0.75 4.76 5.01 1g0sA1 ASN 187 HB2 0.06 -0.05 0.06 -0.04 2.88 2.91 1g0sA1 ASN 187 HB3 0.04 0.12 0.06 -0.04 2.79 2.97 1g0sA1 ASN 187 HD21 0.05 0.50 0.26 -0.04 7.03 7.80 1g0sA1 ASN 187 HD22 0.03 -0.06 0.11 -0.04 7.74 7.78 1g0sA1 ALA 188 H 0.05 0.22 0.12 -0.55 8.40 8.25 1g0sA1 ALA 188 HA -0.05 0.12 0.27 -0.75 4.34 3.92 1g0sA1 ALA 188 HB3 0.01 0.04 0.06 -0.04 1.41 1.47 1g0sA1 ALA 189 H 0.15 0.10 -0.21 -0.55 8.40 7.90 1g0sA1 ALA 189 HA 0.13 0.09 0.34 -0.75 4.34 4.16 1g0sA1 ALA 189 HB3 0.21 0.01 -0.03 -0.04 1.41 1.56 1g0sA1 SER 190 H 0.07 0.15 -0.20 -0.55 8.46 7.93 1g0sA1 SER 190 HA 0.08 0.05 0.44 -0.75 4.49 4.31 1g0sA1 SER 190 HB2 0.06 0.06 0.03 -0.04 3.95 4.07 1g0sA1 SER 190 HB3 0.09 0.05 -0.08 -0.04 3.93 3.96 1g0sA1 VAL 191 H 0.02 0.49 -0.18 -0.55 8.24 8.02 1g0sA1 VAL 191 HA 0.05 0.06 0.31 -0.75 4.13 3.80 1g0sA1 VAL 191 HB -0.03 0.02 -0.02 -0.04 2.12 2.04 1g0sA1 VAL 191 HG13 0.00 0.00 -0.17 -0.04 0.97 0.77 1g0sA1 VAL 191 HG23 0.01 0.05 -0.14 -0.04 0.95 0.82 1g0sA1 ILE 192 H -0.08 0.56 -0.19 -0.55 8.25 7.99 1g0sA1 ILE 192 HA -0.01 0.07 0.40 -0.75 4.18 3.88 1g0sA1 ILE 192 HB -0.26 0.05 0.09 -0.04 1.89 1.73 1g0sA1 ILE 192 HG12 -0.21 -0.01 -0.02 -0.04 1.49 1.20 1g0sA1 ILE 192 HG13 -0.28 0.08 0.05 -0.04 1.21 1.01 1g0sA1 ILE 192 HG23 -0.09 -0.01 -0.20 -0.04 0.93 0.59 1g0sA1 ILE 192 HD13 -1.09 -0.02 -0.11 -0.04 0.88 -0.39 1g0sA1 ALA 193 H 0.03 0.52 -0.16 -0.55 8.40 8.25 1g0sA1 ALA 193 HA 0.08 0.02 0.38 -0.75 4.34 4.06 1g0sA1 ALA 193 HB3 0.06 0.00 0.06 -0.04 1.41 1.49 1g0sA1 LEU 194 H 0.11 0.75 -0.15 -0.55 8.37 8.54 1g0sA1 LEU 194 HA 0.12 0.01 0.47 -0.75 4.35 4.19 1g0sA1 LEU 194 HB2 0.14 0.16 0.04 -0.04 1.64 1.94 1g0sA1 LEU 194 HB3 0.19 -0.06 -0.07 -0.04 1.64 1.66 1g0sA1 LEU 194 HG 0.11 -0.01 -0.02 -0.04 1.64 1.68 1g0sA1 LEU 194 HD13 0.13 0.00 -0.19 -0.04 0.93 0.84 1g0sA1 LEU 194 HD23 0.11 -0.02 -0.11 -0.04 0.89 0.83 1g0sA1 GLN 195 H 0.15 0.50 -0.27 -0.55 8.47 8.30 1g0sA1 GLN 195 HA 0.16 0.04 0.50 -0.75 4.36 4.31 1g0sA1 GLN 195 HB2 0.11 0.10 0.15 -0.04 2.15 2.47 1g0sA1 GLN 195 HB3 0.10 -0.05 0.00 -0.04 2.02 2.04 1g0sA1 GLN 195 HG2 0.26 -0.07 0.01 -0.04 2.40 2.56 1g0sA1 GLN 195 HG3 0.12 0.32 0.10 -0.04 2.39 2.88 1g0sA1 GLN 195 HE21 0.03 -0.03 -0.07 -0.04 6.97 6.86 1g0sA1 GLN 195 HE22 0.04 0.02 -0.08 -0.04 7.69 7.63 1g0sA1 TRP 196 H 0.28 0.51 -0.21 -0.55 7.97 8.01 1g0sA1 TRP 196 HA 0.09 0.04 0.38 -0.75 4.62 4.37 1g0sA1 TRP 196 HB2 -0.02 0.05 0.07 -0.04 3.23 3.29 1g0sA1 TRP 196 HB3 -0.04 0.12 0.16 -0.04 3.23 3.43 1g0sA1 TRP 196 HD1 -0.11 0.01 -0.03 -0.04 7.22 7.05 1g0sA1 TRP 196 HE1 -0.61 0.05 -0.01 -0.04 10.20 9.60 1g0sA1 TRP 196 HE3 -0.11 0.11 -0.21 -0.04 7.59 7.34 1g0sA1 TRP 196 HZ2 -0.37 0.05 -0.05 -0.04 7.44 7.03 1g0sA1 TRP 196 HZ3 -0.18 -0.02 -0.12 -0.04 7.13 6.76 1g0sA1 TRP 196 HH2 -0.24 0.00 -0.10 -0.04 7.19 6.81 1g0sA1 LEU 197 H 0.30 0.57 -0.17 -0.55 8.37 8.52 1g0sA1 LEU 197 HA -0.30 -0.00 0.33 -0.75 4.35 3.62 1g0sA1 LEU 197 HB2 0.15 0.04 0.05 -0.04 1.64 1.84 1g0sA1 LEU 197 HB3 0.01 0.09 0.10 -0.04 1.64 1.79 1g0sA1 LEU 197 HG -0.32 -0.02 -0.27 -0.04 1.64 0.99 1g0sA1 LEU 197 HD13 -0.86 -0.02 -0.04 -0.04 0.93 -0.04 1g0sA1 LEU 197 HD23 -0.25 -0.01 -0.11 -0.04 0.89 0.48 1g0sA1 GLN 198 H -0.12 0.49 -0.37 -0.55 8.47 7.92 1g0sA1 GLN 198 HA -0.30 -0.03 0.41 -0.75 4.36 3.68 1g0sA1 GLN 198 HB2 -0.55 0.12 0.15 -0.04 2.15 1.83 1g0sA1 GLN 198 HB3 -0.42 0.12 0.09 -0.04 2.02 1.76 1g0sA1 GLN 198 HG2 -1.69 -0.00 -0.01 -0.04 2.40 0.66 1g0sA1 GLN 198 HG3 -0.50 -0.01 -0.01 -0.04 2.39 1.84 1g0sA1 GLN 198 HE21 -0.26 -0.06 -0.01 -0.04 6.97 6.59 1g0sA1 GLN 198 HE22 -0.39 0.03 -0.00 -0.04 7.69 7.29 1g0sA1 LEU 199 H -0.21 0.39 -0.36 -0.55 8.37 7.64 1g0sA1 LEU 199 HA -0.25 0.07 0.61 -0.75 4.35 4.03 1g0sA1 LEU 199 HB2 -0.23 0.14 0.16 -0.04 1.64 1.67 1g0sA1 LEU 199 HB3 -0.49 -0.06 0.04 -0.04 1.64 1.08 1g0sA1 LEU 199 HG -0.14 -0.00 -0.01 -0.04 1.64 1.45 1g0sA1 LEU 199 HD13 -0.03 -0.00 -0.06 -0.04 0.93 0.80 1g0sA1 LEU 199 HD23 -0.15 -0.02 0.02 -0.04 0.89 0.70 1g0sA1 HIS 200 H -0.43 0.34 -0.16 -0.55 8.41 7.61 1g0sA1 HIS 200 HA -0.42 0.22 1.09 -0.75 4.63 4.76 1g0sA1 HIS 200 HB2 -1.67 0.06 -0.01 -0.04 3.26 1.60 1g0sA1 HIS 200 HB3 -0.67 -0.12 0.13 -0.04 3.20 2.51 1g0sA1 HIS 200 HD2 -0.23 -0.04 -0.01 -0.04 6.97 6.64 1g0sA1 HIS 200 HE1 -0.30 -0.02 -0.02 -0.04 7.75 7.36 1g0sA1 HIS 201 H -0.09 0.42 -0.08 -0.55 8.41 8.12 1g0sA1 HIS 201 HA -0.23 -0.00 0.29 -0.75 4.63 3.94 1g0sA1 HIS 201 HB2 -0.05 -0.07 0.04 -0.04 3.26 3.14 1g0sA1 HIS 201 HB3 -0.27 0.28 0.13 -0.04 3.20 3.29 1g0sA1 HIS 201 HD2 0.01 -0.01 -0.11 -0.04 6.97 6.82 1g0sA1 HIS 201 HE1 -0.15 0.06 0.05 -0.04 7.75 7.67 1g0sA1 GLN 202 H -0.74 0.18 -0.15 -0.55 8.47 7.21 1g0sA1 GLN 202 HA -0.12 0.10 0.45 -0.75 4.36 4.04 1g0sA1 GLN 202 HB2 -0.39 0.02 0.09 -0.04 2.15 1.82 1g0sA1 GLN 202 HB3 -0.18 0.04 -0.08 -0.04 2.02 1.77 1g0sA1 GLN 202 HG2 -0.26 -0.00 0.01 -0.04 2.40 2.11 1g0sA1 GLN 202 HG3 -0.15 0.03 0.01 -0.04 2.39 2.24 1g0sA1 GLN 202 HE21 0.02 0.03 -0.00 -0.04 6.97 6.97 1g0sA1 GLN 202 HE22 0.02 -0.00 -0.01 -0.04 7.69 7.66 1g0sA1 ALA 203 H -0.22 0.16 -0.15 -0.55 8.40 7.65 1g0sA1 ALA 203 HA -0.09 0.05 0.40 -0.75 4.34 3.94 1g0sA1 ALA 203 HB3 -0.12 0.04 0.10 -0.04 1.41 1.39 1g0sA1 LEU 204 H -0.14 0.54 -0.17 -0.55 8.37 8.04 1g0sA1 LEU 204 HA -0.29 0.03 0.37 -0.75 4.35 3.71 1g0sA1 LEU 204 HB2 -0.17 0.03 0.01 -0.04 1.64 1.48 1g0sA1 LEU 204 HB3 -0.02 0.08 0.05 -0.04 1.64 1.71 1g0sA1 LEU 204 HG -0.28 -0.01 -0.24 -0.04 1.64 1.06 1g0sA1 LEU 204 HD13 -1.44 -0.01 -0.03 -0.04 0.93 -0.59 1g0sA1 LEU 204 HD23 0.06 -0.01 -0.11 -0.04 0.89 0.79 1g0sA1 LYS 205 H 0.05 0.59 -0.10 -0.55 8.42 8.41 1g0sA1 LYS 205 HA 0.18 -0.04 0.39 -0.75 4.32 4.09 1g0sA1 LYS 205 HB2 0.20 -0.01 0.15 -0.04 1.87 2.17 1g0sA1 LYS 205 HB3 0.07 0.08 0.20 -0.04 1.79 2.10 1g0sA1 LYS 205 HG2 0.06 -0.01 -0.26 -0.04 1.46 1.21 1g0sA1 LYS 205 HG3 0.08 -0.02 -0.03 -0.04 1.46 1.45 1g0sA1 LYS 205 HD2 0.11 0.05 0.04 -0.04 1.69 1.85 1g0sA1 LYS 205 HD3 0.06 -0.05 0.00 -0.04 1.68 1.66 1g0sA1 LYS 205 HE2 0.04 -0.03 0.01 -0.04 2.99 2.97 1g0sA1 LYS 205 HE3 0.04 -0.03 -0.03 -0.04 2.99 2.92 1g0sA1 ASN 206 H -0.01 0.51 -0.29 -0.55 8.53 8.19 1g0sA1 ASN 206 HA 0.03 0.02 0.50 -0.75 4.76 4.56 1g0sA1 ASN 206 HB2 -0.03 0.13 0.17 -0.04 2.88 3.10 1g0sA1 ASN 206 HB3 -0.00 -0.05 0.02 -0.04 2.79 2.72 1g0sA1 ASN 206 HD21 -0.04 -0.07 -0.06 -0.04 7.03 6.82 1g0sA1 ASN 206 HD22 -0.04 -0.03 -0.03 -0.04 7.74 7.60 1g0sA1 GLU 207 H -0.05 0.49 -0.05 -0.55 8.60 8.45 1g0sA1 GLU 207 HA 0.04 0.01 0.43 -0.75 4.29 4.03 1g0sA1 GLU 207 HB2 -0.09 0.02 0.13 -0.04 2.09 2.10 1g0sA1 GLU 207 HB3 -0.30 0.08 0.14 -0.04 1.99 1.86 1g0sA1 GLU 207 HG2 0.13 0.01 -0.09 -0.04 2.34 2.34 1g0sA1 GLU 207 HG3 0.04 -0.03 0.07 -0.04 2.34 2.37 1g0sA1 TRP 208 H 0.17 0.43 -0.27 -0.55 7.97 7.75 1g0sA1 TRP 208 HA 0.03 0.16 0.76 -0.75 4.62 4.82 1g0sA1 TRP 208 HB2 0.06 0.05 0.07 -0.04 3.23 3.37 1g0sA1 TRP 208 HB3 0.02 -0.10 0.16 -0.04 3.23 3.28 1g0sA1 TRP 208 HD1 0.05 0.16 -0.26 -0.04 7.22 7.13 1g0sA1 TRP 208 HE1 0.06 0.00 -0.10 -0.04 10.20 10.13 1g0sA1 TRP 208 HE3 0.09 -0.02 -0.04 -0.04 7.59 7.58 1g0sA1 TRP 208 HZ2 0.08 -0.01 -0.40 -0.04 7.44 7.08 1g0sA1 TRP 208 HZ3 0.28 0.02 -0.17 -0.04 7.13 7.22 1g0sA1 TRP 208 HH2 0.14 0.01 -0.43 -0.04 7.19 6.87 1g0sA1 ALA 209 H 0.15 0.26 -0.62 -0.55 8.40 7.65 1g0sA1 ALA 209 HA 0.09 0.01 0.18 -0.75 4.34 3.87 1g0sA1 ALA 209 HB3 0.06 0.03 0.12 -0.04 1.41 1.58