============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 12 0.840 66.880 -4.920 -2.308 -99.200 -91.000 TRP 14 1.040 66.423 -1.277 8.977 -99.200 -91.000 TRP6 14 1.020 64.430 -2.412 9.687 -99.200 -91.000 TYR 17 0.840 69.379 -2.909 12.299 -99.200 -91.000 PHE 25 1.000 60.385 -0.267 13.946 -99.200 -91.000 TYR 56 0.840 50.583 -19.388 4.416 -99.200 -91.000 TYR 63 0.840 49.579 -10.728 9.032 -99.200 -91.000 TYR 66 0.840 43.698 -7.235 15.277 -99.200 -91.000 HIS 87 0.900 61.686 7.222 -0.217 -99.200 -91.000 HIS 88 0.900 60.635 9.228 -7.885 -99.200 -91.000 HIS 89 0.900 64.785 9.408 -9.444 -99.200 -91.000 HIS 90 0.900 67.405 2.314 -5.853 -99.200 -91.000 HIS 91 0.900 74.469 8.992 -8.471 -99.200 -91.000 HIS 92 0.900 69.708 10.795 -4.149 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2g0uA17 MET 1 HA 0.01 -0.11 0.22 -0.75 4.52 3.87 2g0uA17 MET 1 HB2 0.00 -0.04 0.04 -0.04 2.15 2.11 2g0uA17 MET 1 HB3 0.00 -0.03 0.04 -0.04 2.03 2.00 2g0uA17 MET 1 HG2 0.01 0.19 -0.27 -0.04 2.63 2.51 2g0uA17 MET 1 HG3 0.01 -0.05 -0.01 -0.04 2.56 2.47 2g0uA17 MET 1 HE3 0.01 0.01 -0.02 -0.04 2.10 2.05 2g0uA17 SER 2 H 0.01 0.03 0.07 -0.55 8.46 8.03 2g0uA17 SER 2 HA 0.01 0.00 0.51 -0.75 4.49 4.26 2g0uA17 SER 2 HB2 0.01 -0.02 0.06 -0.04 3.95 3.96 2g0uA17 SER 2 HB3 0.02 0.07 0.05 -0.04 3.93 4.03 2g0uA17 ASN 3 H 0.01 0.03 0.17 -0.55 8.53 8.19 2g0uA17 ASN 3 HA 0.01 0.10 0.56 -0.75 4.76 4.68 2g0uA17 ASN 3 HB2 0.02 0.07 0.11 -0.04 2.88 3.03 2g0uA17 ASN 3 HB3 0.01 -0.03 0.13 -0.04 2.79 2.86 2g0uA17 ASN 3 HD21 0.03 0.50 -0.19 -0.04 7.03 7.34 2g0uA17 ASN 3 HD22 0.03 -0.12 -0.09 -0.04 7.74 7.51 2g0uA17 PRO 4 HA 0.03 0.09 0.55 -0.51 4.44 4.59 2g0uA17 PRO 4 HB2 0.03 0.12 0.06 -0.04 2.28 2.45 2g0uA17 PRO 4 HB3 0.02 -0.02 0.11 -0.04 2.02 2.10 2g0uA17 PRO 4 HG2 0.03 0.04 0.02 -0.04 2.03 2.08 2g0uA17 PRO 4 HG3 0.02 -0.00 0.07 -0.04 2.03 2.08 2g0uA17 PRO 4 HD2 0.02 0.04 0.22 -0.04 3.68 3.92 2g0uA17 PRO 4 HD3 0.02 0.15 0.19 -0.04 3.65 3.97 2g0uA17 PRO 5 HA 0.06 0.08 0.51 -0.51 4.44 4.58 2g0uA17 PRO 5 HB2 0.06 0.03 -0.03 -0.04 2.28 2.30 2g0uA17 PRO 5 HB3 0.06 0.01 0.10 -0.04 2.02 2.14 2g0uA17 PRO 5 HG2 0.04 0.01 0.02 -0.04 2.03 2.06 2g0uA17 PRO 5 HG3 0.04 0.02 0.05 -0.04 2.03 2.10 2g0uA17 PRO 5 HD2 0.03 0.06 0.22 -0.04 3.68 3.96 2g0uA17 PRO 5 HD3 0.04 0.15 0.18 -0.04 3.65 3.98 2g0uA17 THR 6 H 0.08 0.20 0.20 -0.55 8.28 8.21 2g0uA17 THR 6 HA 0.06 0.12 0.67 -0.75 4.39 4.49 2g0uA17 THR 6 HB 0.07 -0.00 0.14 -0.04 4.32 4.48 2g0uA17 THR 6 HG23 0.05 0.03 -0.16 -0.04 1.22 1.09 2g0uA17 PRO 7 HA 0.07 0.05 0.40 -0.51 4.44 4.46 2g0uA17 PRO 7 HB2 0.09 -0.02 0.02 -0.04 2.28 2.33 2g0uA17 PRO 7 HB3 0.09 0.02 0.11 -0.04 2.02 2.20 2g0uA17 PRO 7 HG2 0.08 0.05 0.09 -0.04 2.03 2.21 2g0uA17 PRO 7 HG3 0.07 0.06 0.08 -0.04 2.03 2.20 2g0uA17 PRO 7 HD2 0.07 0.11 0.21 -0.04 3.68 4.04 2g0uA17 PRO 7 HD3 0.06 0.19 0.21 -0.04 3.65 4.06 2g0uA17 LEU 8 H 0.07 0.16 0.10 -0.55 8.37 8.14 2g0uA17 LEU 8 HA 0.12 0.18 0.74 -0.75 4.35 4.64 2g0uA17 LEU 8 HB2 0.01 -0.00 0.07 -0.04 1.64 1.68 2g0uA17 LEU 8 HB3 0.01 -0.02 0.10 -0.04 1.64 1.69 2g0uA17 LEU 8 HG 0.11 0.06 -0.16 -0.04 1.64 1.61 2g0uA17 LEU 8 HD13 0.10 -0.01 -0.02 -0.04 0.93 0.96 2g0uA17 LEU 8 HD23 0.30 0.02 -0.11 -0.04 0.89 1.06 2g0uA17 LEU 9 H 0.10 0.15 -0.18 -0.55 8.37 7.89 2g0uA17 LEU 9 HA 0.07 0.09 0.30 -0.75 4.35 4.06 2g0uA17 LEU 9 HB2 0.13 -0.04 0.09 -0.04 1.64 1.78 2g0uA17 LEU 9 HB3 0.16 0.00 0.03 -0.04 1.64 1.79 2g0uA17 LEU 9 HG 0.18 0.01 0.02 -0.04 1.64 1.81 2g0uA17 LEU 9 HD13 0.20 0.01 0.11 -0.04 0.93 1.21 2g0uA17 LEU 9 HD23 0.16 0.02 0.01 -0.04 0.89 1.03 2g0uA17 ALA 10 H 0.11 0.13 -0.40 -0.55 8.40 7.69 2g0uA17 ALA 10 HA 0.03 0.20 0.50 -0.75 4.34 4.31 2g0uA17 ALA 10 HB3 0.24 0.03 -0.03 -0.04 1.41 1.60 2g0uA17 ASP 11 H -0.14 0.25 0.11 -0.55 8.40 8.07 2g0uA17 ASP 11 HA 0.04 0.10 0.32 -0.75 4.63 4.34 2g0uA17 ASP 11 HB2 -0.33 0.02 0.09 -0.04 2.71 2.45 2g0uA17 ASP 11 HB3 -0.05 0.02 0.05 -0.04 2.70 2.68 2g0uA17 TYR 12 H -0.31 0.11 -0.31 -0.55 8.29 7.23 2g0uA17 TYR 12 HA 0.08 0.07 0.41 -0.75 4.56 4.37 2g0uA17 TYR 12 HB2 0.05 0.03 -0.05 -0.04 3.06 3.05 2g0uA17 TYR 12 HB3 0.04 0.06 0.07 -0.04 2.98 3.11 2g0uA17 TYR 12 HD2 0.03 0.02 -0.01 -0.04 7.15 7.15 2g0uA17 TYR 12 HE2 0.03 0.04 -0.01 -0.04 6.85 6.87 2g0uA17 GLU 13 H 0.18 0.41 -0.40 -0.55 8.60 8.25 2g0uA17 GLU 13 HA 0.16 0.15 0.66 -0.75 4.29 4.50 2g0uA17 GLU 13 HB2 0.18 0.01 0.11 -0.04 2.09 2.35 2g0uA17 GLU 13 HB3 0.16 0.18 0.21 -0.04 1.99 2.49 2g0uA17 GLU 13 HG2 0.17 -0.11 -0.05 -0.04 2.34 2.31 2g0uA17 GLU 13 HG3 0.13 -0.01 -0.03 -0.04 2.34 2.39 2g0uA17 TRP 14 H 0.29 0.39 -0.17 -0.55 7.97 7.93 2g0uA17 TRP 14 HA 0.24 0.18 0.78 -0.75 4.62 5.06 2g0uA17 TRP 14 HB2 0.05 0.06 -0.13 -0.04 3.23 3.16 2g0uA17 TRP 14 HB3 0.03 0.04 0.05 -0.04 3.23 3.31 2g0uA17 TRP 14 HD1 -0.02 0.09 -0.00 -0.04 7.22 7.25 2g0uA17 TRP 14 HE1 -0.40 0.04 -0.01 -0.04 10.20 9.79 2g0uA17 TRP 14 HE3 0.04 0.04 -0.10 -0.04 7.59 7.53 2g0uA17 TRP 14 HZ2 0.09 0.04 -0.10 -0.04 7.44 7.43 2g0uA17 TRP 14 HZ3 0.07 0.05 -0.07 -0.04 7.13 7.14 2g0uA17 TRP 14 HH2 0.27 0.06 -0.26 -0.04 7.19 7.21 2g0uA17 SER 15 H 0.17 0.27 0.04 -0.55 8.46 8.39 2g0uA17 SER 15 HA 0.10 0.02 0.33 -0.75 4.49 4.18 2g0uA17 SER 15 HB2 0.05 0.02 0.05 -0.04 3.95 4.03 2g0uA17 SER 15 HB3 0.11 0.05 0.10 -0.04 3.93 4.15 2g0uA17 GLY 16 H -0.10 0.15 -0.40 -0.55 8.43 7.52 2g0uA17 GLY 16 HA2 -0.18 0.10 0.42 -0.51 4.01 3.83 2g0uA17 GLY 16 HA3 -0.32 0.09 0.24 -0.51 4.01 3.51 2g0uA17 TYR 17 H -0.52 0.43 -0.14 -0.55 8.29 7.50 2g0uA17 TYR 17 HA -0.40 0.10 0.72 -0.75 4.56 4.23 2g0uA17 TYR 17 HB2 -2.72 0.16 0.13 -0.04 3.06 0.58 2g0uA17 TYR 17 HB3 -1.00 -0.08 0.03 -0.04 2.98 1.89 2g0uA17 TYR 17 HD2 -0.63 -0.00 0.07 -0.04 7.15 6.54 2g0uA17 TYR 17 HE2 -0.06 0.05 0.01 -0.04 6.85 6.81 2g0uA17 LEU 18 H -0.43 0.37 -0.04 -0.55 8.37 7.72 2g0uA17 LEU 18 HA 0.13 -0.04 0.30 -0.75 4.35 3.99 2g0uA17 LEU 18 HB2 0.31 0.01 0.03 -0.04 1.64 1.94 2g0uA17 LEU 18 HB3 0.07 0.16 0.10 -0.04 1.64 1.92 2g0uA17 LEU 18 HG 0.13 0.04 -0.05 -0.04 1.64 1.71 2g0uA17 LEU 18 HD13 0.31 -0.02 0.03 -0.04 0.93 1.21 2g0uA17 LEU 18 HD23 0.15 -0.00 -0.03 -0.04 0.89 0.96 2g0uA17 THR 19 H -0.10 0.22 -0.63 -0.55 8.28 7.22 2g0uA17 THR 19 HA -0.01 0.05 0.33 -0.75 4.39 4.01 2g0uA17 THR 19 HB -0.09 0.10 0.04 -0.04 4.32 4.33 2g0uA17 THR 19 HG23 -0.10 -0.01 -0.06 -0.04 1.22 1.01 2g0uA17 GLY 20 H -0.01 0.18 -0.33 -0.55 8.43 7.73 2g0uA17 GLY 20 HA2 0.03 0.11 0.56 -0.51 4.01 4.20 2g0uA17 GLY 20 HA3 0.00 0.07 0.18 -0.51 4.01 3.75 2g0uA17 ILE 21 H 0.00 0.24 0.18 -0.55 8.25 8.13 2g0uA17 ILE 21 HA 0.04 0.05 0.51 -0.75 4.18 4.02 2g0uA17 ILE 21 HB 0.05 0.08 0.14 -0.04 1.89 2.12 2g0uA17 ILE 21 HG12 0.01 0.01 0.18 -0.04 1.49 1.65 2g0uA17 ILE 21 HG13 0.14 0.04 0.09 -0.04 1.21 1.43 2g0uA17 ILE 21 HG23 0.17 0.00 0.01 -0.04 0.93 1.07 2g0uA17 ILE 21 HD13 0.02 0.00 0.02 -0.04 0.88 0.88 2g0uA17 GLY 22 H 0.09 0.42 -0.20 -0.55 8.43 8.20 2g0uA17 GLY 22 HA2 0.62 0.00 0.22 -0.51 4.01 4.35 2g0uA17 GLY 22 HA3 0.24 0.23 0.18 -0.51 4.01 4.15 2g0uA17 ARG 23 H 0.16 0.46 -0.54 -0.55 8.46 7.98 2g0uA17 ARG 23 HA 0.20 0.12 0.72 -0.75 4.34 4.63 2g0uA17 ARG 23 HB2 0.11 -0.09 0.10 -0.04 1.90 1.98 2g0uA17 ARG 23 HB3 0.12 0.05 -0.11 -0.04 1.80 1.82 2g0uA17 ARG 23 HG2 0.07 0.10 -0.01 -0.04 1.67 1.80 2g0uA17 ARG 23 HG3 0.06 -0.00 -0.15 -0.04 1.67 1.54 2g0uA17 ARG 23 HD2 0.06 -0.11 0.01 -0.04 3.22 3.13 2g0uA17 ARG 23 HD3 0.05 0.02 -0.05 -0.04 3.22 3.20 2g0uA17 ALA 24 H 0.09 0.58 -0.01 -0.55 8.40 8.51 2g0uA17 ALA 24 HA -0.03 0.07 0.68 -0.75 4.34 4.30 2g0uA17 ALA 24 HB3 -0.16 0.04 0.16 -0.04 1.41 1.40 2g0uA17 PHE 25 H 0.16 0.22 -0.34 -0.55 8.34 7.82 2g0uA17 PHE 25 HA 0.04 0.14 0.61 -0.75 4.62 4.66 2g0uA17 PHE 25 HB2 0.05 0.08 -0.02 -0.04 3.15 3.22 2g0uA17 PHE 25 HB3 0.01 0.01 0.12 -0.04 3.06 3.16 2g0uA17 PHE 25 HD2 0.10 0.05 -0.04 -0.04 7.28 7.34 2g0uA17 PHE 25 HE2 0.25 -0.02 -0.11 -0.04 7.38 7.47 2g0uA17 PHE 25 HZ 0.15 -0.01 -0.06 -0.04 7.32 7.36 2g0uA17 ASP 26 H 0.10 0.30 -0.79 -0.55 8.40 7.46 2g0uA17 ASP 26 HA 0.09 0.15 0.66 -0.75 4.63 4.77 2g0uA17 ASP 26 HB2 0.12 0.19 0.08 -0.04 2.71 3.07 2g0uA17 ASP 26 HB3 0.11 -0.12 0.13 -0.04 2.70 2.78 2g0uA17 ASP 27 H 0.04 0.32 -0.16 -0.55 8.40 8.05 2g0uA17 ASP 27 HA 0.03 0.07 0.31 -0.75 4.63 4.28 2g0uA17 ASP 27 HB2 -0.01 0.23 0.19 -0.04 2.71 3.07 2g0uA17 ASP 27 HB3 0.01 -0.00 0.08 -0.04 2.70 2.75 2g0uA17 GLY 28 H 0.05 0.10 -0.40 -0.55 8.43 7.64 2g0uA17 GLY 28 HA2 0.06 0.17 0.72 -0.51 4.01 4.45 2g0uA17 GLY 28 HA3 0.07 0.05 0.30 -0.51 4.01 3.92 2g0uA17 VAL 29 H 0.09 0.53 0.03 -0.55 8.24 8.34 2g0uA17 VAL 29 HA 0.15 0.10 0.77 -0.75 4.13 4.40 2g0uA17 VAL 29 HB 0.16 0.06 0.05 -0.04 2.12 2.35 2g0uA17 VAL 29 HG13 0.28 -0.01 0.09 -0.04 0.97 1.29 2g0uA17 VAL 29 HG23 0.15 0.03 -0.17 -0.04 0.95 0.92 2g0uA17 LYS 30 H 0.08 0.47 0.17 -0.55 8.42 8.60 2g0uA17 LYS 30 HA 0.08 0.05 0.43 -0.75 4.32 4.13 2g0uA17 LYS 30 HB2 0.04 0.01 0.02 -0.04 1.87 1.90 2g0uA17 LYS 30 HB3 0.06 0.17 0.01 -0.04 1.79 1.99 2g0uA17 LYS 30 HG2 0.04 0.06 0.01 -0.04 1.46 1.53 2g0uA17 LYS 30 HG3 0.03 -0.01 -0.19 -0.04 1.46 1.25 2g0uA17 LYS 30 HD2 0.02 -0.02 -0.05 -0.04 1.69 1.60 2g0uA17 LYS 30 HD3 0.02 -0.02 0.01 -0.04 1.68 1.65 2g0uA17 LYS 30 HE2 0.02 0.21 0.10 -0.04 2.99 3.28 2g0uA17 LYS 30 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.90 2g0uA17 ASP 31 H 0.05 0.13 -0.47 -0.55 8.40 7.57 2g0uA17 ASP 31 HA 0.01 0.09 0.41 -0.75 4.63 4.39 2g0uA17 ASP 31 HB2 0.02 0.07 0.02 -0.04 2.71 2.77 2g0uA17 ASP 31 HB3 0.02 -0.01 0.01 -0.04 2.70 2.68 2g0uA17 LEU 32 H 0.05 0.22 -0.11 -0.55 8.37 7.99 2g0uA17 LEU 32 HA 0.01 0.05 0.40 -0.75 4.35 4.05 2g0uA17 LEU 32 HB2 0.03 0.00 0.17 -0.04 1.64 1.80 2g0uA17 LEU 32 HB3 0.21 0.09 0.12 -0.04 1.64 2.02 2g0uA17 LEU 32 HG -0.05 -0.00 0.04 -0.04 1.64 1.58 2g0uA17 LEU 32 HD13 -0.03 0.02 -0.04 -0.04 0.93 0.83 2g0uA17 LEU 32 HD23 0.12 -0.02 0.01 -0.04 0.89 0.96 2g0uA17 ASN 33 H 0.09 0.53 -0.13 -0.55 8.53 8.48 2g0uA17 ASN 33 HA -0.28 0.03 0.48 -0.75 4.76 4.23 2g0uA17 ASN 33 HB2 0.14 0.01 0.04 -0.04 2.88 3.03 2g0uA17 ASN 33 HB3 0.05 0.07 0.10 -0.04 2.79 2.97 2g0uA17 ASN 33 HD21 -0.33 -0.01 0.01 -0.04 7.03 6.65 2g0uA17 ASN 33 HD22 -0.07 0.02 -0.02 -0.04 7.74 7.63 2g0uA17 LYS 34 H 0.00 0.50 -0.25 -0.55 8.42 8.11 2g0uA17 LYS 34 HA -0.01 0.02 0.56 -0.75 4.32 4.13 2g0uA17 LYS 34 HB2 0.00 0.08 0.14 -0.04 1.87 2.05 2g0uA17 LYS 34 HB3 0.00 0.10 0.20 -0.04 1.79 2.05 2g0uA17 LYS 34 HG2 -0.00 -0.03 -0.08 -0.04 1.46 1.30 2g0uA17 LYS 34 HG3 -0.00 -0.02 0.06 -0.04 1.46 1.45 2g0uA17 LYS 34 HD2 0.00 0.01 -0.01 -0.04 1.69 1.64 2g0uA17 LYS 34 HD3 0.00 -0.00 -0.01 -0.04 1.68 1.62 2g0uA17 LYS 34 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.91 2g0uA17 LYS 34 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.94 2g0uA17 GLN 35 H -0.01 0.55 -0.04 -0.55 8.47 8.42 2g0uA17 GLN 35 HA -0.01 0.02 0.50 -0.75 4.36 4.12 2g0uA17 GLN 35 HB2 -0.02 0.13 0.21 -0.04 2.15 2.43 2g0uA17 GLN 35 HB3 -0.01 -0.04 0.04 -0.04 2.02 1.97 2g0uA17 GLN 35 HG2 -0.01 -0.03 0.05 -0.04 2.40 2.37 2g0uA17 GLN 35 HG3 -0.01 0.16 0.05 -0.04 2.39 2.54 2g0uA17 GLN 35 HE21 -0.02 -0.02 -0.19 -0.04 6.97 6.70 2g0uA17 GLN 35 HE22 -0.04 -0.00 -0.04 -0.04 7.69 7.56 2g0uA17 LEU 36 H -0.07 0.55 -0.21 -0.55 8.37 8.09 2g0uA17 LEU 36 HA -0.04 -0.00 0.46 -0.75 4.35 4.01 2g0uA17 LEU 36 HB2 -0.21 0.07 0.07 -0.04 1.64 1.53 2g0uA17 LEU 36 HB3 -0.30 0.12 0.16 -0.04 1.64 1.58 2g0uA17 LEU 36 HG -0.20 -0.00 -0.10 -0.04 1.64 1.30 2g0uA17 LEU 36 HD13 -0.23 -0.04 -0.03 -0.04 0.93 0.59 2g0uA17 LEU 36 HD23 -0.61 0.00 -0.04 -0.04 0.89 0.20 2g0uA17 GLN 37 H -0.06 0.60 -0.07 -0.55 8.47 8.39 2g0uA17 GLN 37 HA 0.01 0.02 0.52 -0.75 4.36 4.16 2g0uA17 GLN 37 HB2 -0.03 0.08 0.14 -0.04 2.15 2.30 2g0uA17 GLN 37 HB3 -0.01 0.07 0.19 -0.04 2.02 2.23 2g0uA17 GLN 37 HG2 0.00 -0.02 -0.10 -0.04 2.40 2.24 2g0uA17 GLN 37 HG3 0.00 -0.02 0.05 -0.04 2.39 2.38 2g0uA17 GLN 37 HE21 0.01 -0.02 -0.01 -0.04 6.97 6.91 2g0uA17 GLN 37 HE22 0.01 0.04 0.00 -0.04 7.69 7.70 2g0uA17 ASP 38 H -0.00 0.56 -0.24 -0.55 8.40 8.16 2g0uA17 ASP 38 HA 0.01 0.03 0.56 -0.75 4.63 4.47 2g0uA17 ASP 38 HB2 -0.00 0.06 0.13 -0.04 2.71 2.86 2g0uA17 ASP 38 HB3 0.00 0.14 0.20 -0.04 2.70 3.00 2g0uA17 ALA 39 H 0.03 0.50 -0.14 -0.55 8.40 8.25 2g0uA17 ALA 39 HA 0.05 -0.01 0.48 -0.75 4.34 4.11 2g0uA17 ALA 39 HB3 0.13 0.03 0.08 -0.04 1.41 1.60 2g0uA17 GLN 40 H 0.11 0.62 -0.14 -0.55 8.47 8.51 2g0uA17 GLN 40 HA -0.06 0.01 0.39 -0.75 4.36 3.95 2g0uA17 GLN 40 HB2 0.19 0.10 0.14 -0.04 2.15 2.54 2g0uA17 GLN 40 HB3 0.05 0.12 0.11 -0.04 2.02 2.25 2g0uA17 GLN 40 HG2 -0.00 -0.01 0.02 -0.04 2.40 2.36 2g0uA17 GLN 40 HG3 0.02 -0.02 0.05 -0.04 2.39 2.40 2g0uA17 GLN 40 HE21 0.03 0.00 -0.03 -0.04 6.97 6.93 2g0uA17 GLN 40 HE22 0.05 -0.01 -0.02 -0.04 7.69 7.66 2g0uA17 ALA 41 H 0.01 0.38 -0.38 -0.55 8.40 7.87 2g0uA17 ALA 41 HA -0.02 0.05 0.79 -0.75 4.34 4.40 2g0uA17 ALA 41 HB3 -0.00 0.02 0.13 -0.04 1.41 1.52 2g0uA17 ASN 42 H 0.00 0.59 0.03 -0.55 8.53 8.60 2g0uA17 ASN 42 HA -0.01 0.03 0.56 -0.75 4.76 4.58 2g0uA17 ASN 42 HB2 0.00 0.09 0.18 -0.04 2.88 3.11 2g0uA17 ASN 42 HB3 -0.00 -0.09 0.11 -0.04 2.79 2.77 2g0uA17 ASN 42 HD21 -0.00 -0.03 0.01 -0.04 7.03 6.96 2g0uA17 ASN 42 HD22 0.00 -0.02 -0.01 -0.04 7.74 7.67 2g0uA17 LEU 43 H -0.04 0.61 -0.17 -0.55 8.37 8.22 2g0uA17 LEU 43 HA -0.08 0.07 0.40 -0.75 4.35 3.98 2g0uA17 LEU 43 HB2 -0.18 0.12 0.02 -0.04 1.64 1.55 2g0uA17 LEU 43 HB3 -0.22 0.11 0.03 -0.04 1.64 1.52 2g0uA17 LEU 43 HG -0.20 0.00 -0.02 -0.04 1.64 1.38 2g0uA17 LEU 43 HD13 -0.13 0.02 -0.31 -0.04 0.93 0.47 2g0uA17 LEU 43 HD23 -0.74 -0.00 -0.02 -0.04 0.89 0.08 2g0uA17 THR 44 H -0.05 0.25 -0.37 -0.55 8.28 7.56 2g0uA17 THR 44 HA -0.05 -0.00 0.33 -0.75 4.39 3.92 2g0uA17 THR 44 HB -0.02 0.03 0.23 -0.04 4.32 4.52 2g0uA17 THR 44 HG23 -0.02 -0.02 -0.06 -0.04 1.22 1.08 2g0uA17 LYS 45 H -0.03 0.48 -0.31 -0.55 8.42 8.02 2g0uA17 LYS 45 HA -0.02 0.00 0.49 -0.75 4.32 4.04 2g0uA17 LYS 45 HB2 -0.02 0.16 0.12 -0.04 1.87 2.10 2g0uA17 LYS 45 HB3 -0.01 -0.08 0.06 -0.04 1.79 1.72 2g0uA17 LYS 45 HG2 -0.01 -0.05 0.04 -0.04 1.46 1.40 2g0uA17 LYS 45 HG3 -0.01 0.17 0.07 -0.04 1.46 1.64 2g0uA17 LYS 45 HD2 -0.01 -0.04 -0.01 -0.04 1.69 1.59 2g0uA17 LYS 45 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.63 2g0uA17 LYS 45 HE2 -0.01 0.00 0.02 -0.04 2.99 2.97 2g0uA17 LYS 45 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.96 2g0uA17 ASN 46 H -0.03 0.28 -0.50 -0.55 8.53 7.73 2g0uA17 ASN 46 HA -0.03 0.11 0.47 -0.75 4.76 4.56 2g0uA17 ASN 46 HB2 -0.02 0.12 -0.09 -0.04 2.88 2.85 2g0uA17 ASN 46 HB3 -0.02 -0.07 0.16 -0.04 2.79 2.82 2g0uA17 ASN 46 HD21 -0.01 0.01 0.04 -0.04 7.03 7.03 2g0uA17 ASN 46 HD22 -0.01 -0.01 0.02 -0.04 7.74 7.69 2g0uA17 PRO 47 HA -0.09 0.17 0.29 -0.51 4.44 4.29 2g0uA17 PRO 47 HB2 -0.04 -0.07 0.05 -0.04 2.28 2.18 2g0uA17 PRO 47 HB3 -0.06 -0.01 0.09 -0.04 2.02 2.00 2g0uA17 PRO 47 HG2 -0.03 -0.02 0.07 -0.04 2.03 2.00 2g0uA17 PRO 47 HG3 -0.05 0.08 0.08 -0.04 2.03 2.10 2g0uA17 PRO 47 HD2 -0.03 0.02 0.12 -0.04 3.68 3.75 2g0uA17 PRO 47 HD3 -0.04 0.40 -0.11 -0.04 3.65 3.86 2g0uA17 SER 48 H -0.03 0.08 -0.26 -0.55 8.46 7.69 2g0uA17 SER 48 HA -0.04 0.19 0.62 -0.75 4.49 4.50 2g0uA17 SER 48 HB2 -0.02 -0.02 0.14 -0.04 3.95 4.01 2g0uA17 SER 48 HB3 -0.03 0.06 -0.16 -0.04 3.93 3.76 2g0uA17 ASP 49 H -0.04 0.69 0.00 -0.55 8.40 8.51 2g0uA17 ASP 49 HA -0.01 0.12 0.64 -0.75 4.63 4.62 2g0uA17 ASP 49 HB2 -0.02 0.06 0.18 -0.04 2.71 2.89 2g0uA17 ASP 49 HB3 -0.02 0.23 0.24 -0.04 2.70 3.10 2g0uA17 PRO 50 HA 0.00 0.13 0.21 -0.51 4.44 4.28 2g0uA17 PRO 50 HB2 0.01 0.03 0.03 -0.04 2.28 2.30 2g0uA17 PRO 50 HB3 0.00 0.10 0.12 -0.04 2.02 2.21 2g0uA17 PRO 50 HG2 0.00 -0.01 0.10 -0.04 2.03 2.09 2g0uA17 PRO 50 HG3 0.00 0.09 0.11 -0.04 2.03 2.19 2g0uA17 PRO 50 HD2 -0.00 0.05 0.26 -0.04 3.68 3.95 2g0uA17 PRO 50 HD3 -0.00 0.29 0.34 -0.04 3.65 4.23 2g0uA17 THR 51 H 0.00 0.12 -0.19 -0.55 8.28 7.66 2g0uA17 THR 51 HA 0.01 0.12 0.69 -0.75 4.39 4.46 2g0uA17 THR 51 HB 0.00 -0.01 0.09 -0.04 4.32 4.37 2g0uA17 THR 51 HG23 0.01 0.02 -0.11 -0.04 1.22 1.10 2g0uA17 ALA 52 H -0.00 0.07 -0.18 -0.55 8.40 7.74 2g0uA17 ALA 52 HA 0.01 0.04 0.48 -0.75 4.34 4.12 2g0uA17 ALA 52 HB3 -0.03 0.07 -0.09 -0.04 1.41 1.32 2g0uA17 LEU 53 H -0.00 0.62 -0.20 -0.55 8.37 8.23 2g0uA17 LEU 53 HA 0.01 0.08 0.40 -0.75 4.35 4.09 2g0uA17 LEU 53 HB2 -0.03 0.13 -0.06 -0.04 1.64 1.64 2g0uA17 LEU 53 HB3 0.01 -0.00 -0.01 -0.04 1.64 1.60 2g0uA17 LEU 53 HG 0.04 -0.03 -0.05 -0.04 1.64 1.56 2g0uA17 LEU 53 HD13 0.02 -0.02 0.04 -0.04 0.93 0.93 2g0uA17 LEU 53 HD23 -0.04 0.06 0.04 -0.04 0.89 0.91 2g0uA17 ALA 54 H 0.03 0.44 -0.23 -0.55 8.40 8.10 2g0uA17 ALA 54 HA 0.05 0.02 0.50 -0.75 4.34 4.16 2g0uA17 ALA 54 HB3 0.03 0.01 0.18 -0.04 1.41 1.59 2g0uA17 ASN 55 H 0.05 0.61 -0.28 -0.55 8.53 8.37 2g0uA17 ASN 55 HA 0.04 -0.00 0.41 -0.75 4.76 4.46 2g0uA17 ASN 55 HB2 0.03 0.03 0.12 -0.04 2.88 3.02 2g0uA17 ASN 55 HB3 0.05 0.13 0.25 -0.04 2.79 3.18 2g0uA17 ASN 55 HD21 0.05 0.10 0.10 -0.04 7.03 7.24 2g0uA17 ASN 55 HD22 0.03 -0.02 -0.02 -0.04 7.74 7.69 2g0uA17 TYR 56 H 0.16 0.73 -0.00 -0.55 8.29 8.63 2g0uA17 TYR 56 HA -0.01 -0.04 0.51 -0.75 4.56 4.27 2g0uA17 TYR 56 HB2 -0.01 -0.01 -0.02 -0.04 3.06 2.98 2g0uA17 TYR 56 HB3 0.00 0.12 0.18 -0.04 2.98 3.24 2g0uA17 TYR 56 HD2 -0.01 0.03 -0.07 -0.04 7.15 7.06 2g0uA17 TYR 56 HE2 -0.00 -0.00 -0.03 -0.04 6.85 6.77 2g0uA17 GLN 57 H 0.19 0.65 -0.25 -0.55 8.47 8.51 2g0uA17 GLN 57 HA -0.03 -0.01 0.36 -0.75 4.36 3.93 2g0uA17 GLN 57 HB2 0.07 0.10 0.19 -0.04 2.15 2.48 2g0uA17 GLN 57 HB3 0.04 -0.06 0.03 -0.04 2.02 1.99 2g0uA17 GLN 57 HG2 0.21 0.09 0.06 -0.04 2.40 2.72 2g0uA17 GLN 57 HG3 0.09 -0.04 -0.01 -0.04 2.39 2.39 2g0uA17 GLN 57 HE21 0.22 0.03 -0.02 -0.04 6.97 7.15 2g0uA17 GLN 57 HE22 0.09 -0.02 -0.02 -0.04 7.69 7.70 2g0uA17 MET 58 H 0.04 0.62 -0.15 -0.55 8.47 8.44 2g0uA17 MET 58 HA 0.02 0.00 0.52 -0.75 4.52 4.31 2g0uA17 MET 58 HB2 0.02 0.04 0.15 -0.04 2.15 2.33 2g0uA17 MET 58 HB3 0.03 0.09 0.26 -0.04 2.03 2.36 2g0uA17 MET 58 HG2 0.01 -0.05 0.06 -0.04 2.63 2.61 2g0uA17 MET 58 HG3 0.01 -0.01 0.02 -0.04 2.56 2.54 2g0uA17 MET 58 HE3 0.01 0.01 0.01 -0.04 2.10 2.09 2g0uA17 ILE 59 H 0.01 0.78 0.07 -0.55 8.25 8.56 2g0uA17 ILE 59 HA 0.01 -0.01 0.48 -0.75 4.18 3.91 2g0uA17 ILE 59 HB -0.01 0.11 0.15 -0.04 1.89 2.10 2g0uA17 ILE 59 HG12 0.00 -0.06 0.01 -0.04 1.49 1.41 2g0uA17 ILE 59 HG13 0.02 0.10 0.09 -0.04 1.21 1.38 2g0uA17 ILE 59 HG23 -0.02 -0.02 -0.17 -0.04 0.93 0.68 2g0uA17 ILE 59 HD13 0.02 -0.01 -0.08 -0.04 0.88 0.77 2g0uA17 MET 60 H -0.08 0.68 -0.15 -0.55 8.47 8.37 2g0uA17 MET 60 HA 0.03 -0.03 0.49 -0.75 4.52 4.25 2g0uA17 MET 60 HB2 -0.41 0.15 0.12 -0.04 2.15 1.97 2g0uA17 MET 60 HB3 -0.15 0.07 0.09 -0.04 2.03 2.01 2g0uA17 MET 60 HG2 -0.00 -0.05 -0.01 -0.04 2.63 2.52 2g0uA17 MET 60 HG3 -0.05 -0.06 0.07 -0.04 2.56 2.48 2g0uA17 MET 60 HE3 -0.82 0.00 -0.03 -0.04 2.10 1.22 2g0uA17 SER 61 H -0.00 0.55 -0.19 -0.55 8.46 8.27 2g0uA17 SER 61 HA 0.02 -0.00 0.53 -0.75 4.49 4.28 2g0uA17 SER 61 HB2 0.01 0.16 0.26 -0.04 3.95 4.34 2g0uA17 SER 61 HB3 0.02 -0.07 0.08 -0.04 3.93 3.91 2g0uA17 GLU 62 H 0.03 0.52 -0.11 -0.55 8.60 8.49 2g0uA17 GLU 62 HA 0.04 0.02 0.53 -0.75 4.29 4.12 2g0uA17 GLU 62 HB2 0.03 0.12 0.21 -0.04 2.09 2.41 2g0uA17 GLU 62 HB3 0.01 -0.06 0.06 -0.04 1.99 1.96 2g0uA17 GLU 62 HG2 0.01 0.14 0.09 -0.04 2.34 2.54 2g0uA17 GLU 62 HG3 0.00 -0.03 0.03 -0.04 2.34 2.30 2g0uA17 TYR 63 H 0.15 0.71 -0.02 -0.55 8.29 8.58 2g0uA17 TYR 63 HA 0.05 -0.05 0.38 -0.75 4.56 4.19 2g0uA17 TYR 63 HB2 -0.02 0.06 0.08 -0.04 3.06 3.14 2g0uA17 TYR 63 HB3 -0.04 0.07 0.23 -0.04 2.98 3.20 2g0uA17 TYR 63 HD2 0.00 -0.00 -0.05 -0.04 7.15 7.05 2g0uA17 TYR 63 HE2 0.02 -0.01 -0.05 -0.04 6.85 6.77 2g0uA17 ASN 64 H 0.07 0.71 -0.11 -0.55 8.53 8.65 2g0uA17 ASN 64 HA -0.28 -0.00 0.29 -0.75 4.76 4.02 2g0uA17 ASN 64 HB2 0.02 0.04 0.13 -0.04 2.88 3.03 2g0uA17 ASN 64 HB3 -0.00 0.08 0.16 -0.04 2.79 2.99 2g0uA17 ASN 64 HD21 -0.03 -0.00 0.02 -0.04 7.03 6.97 2g0uA17 ASN 64 HD22 -0.03 -0.01 0.00 -0.04 7.74 7.66 2g0uA17 LEU 65 H 0.00 0.46 -0.13 -0.55 8.37 8.16 2g0uA17 LEU 65 HA -0.02 0.02 0.49 -0.75 4.35 4.09 2g0uA17 LEU 65 HB2 0.01 0.05 0.17 -0.04 1.64 1.83 2g0uA17 LEU 65 HB3 0.04 0.09 0.21 -0.04 1.64 1.94 2g0uA17 LEU 65 HG 0.04 -0.02 -0.15 -0.04 1.64 1.46 2g0uA17 LEU 65 HD13 0.00 -0.02 0.05 -0.04 0.93 0.92 2g0uA17 LEU 65 HD23 0.03 -0.00 0.00 -0.04 0.89 0.88 2g0uA17 TYR 66 H 0.11 0.60 -0.05 -0.55 8.29 8.40 2g0uA17 TYR 66 HA -0.03 0.02 0.45 -0.75 4.56 4.24 2g0uA17 TYR 66 HB2 -0.01 0.05 0.16 -0.04 3.06 3.22 2g0uA17 TYR 66 HB3 -0.03 0.06 0.16 -0.04 2.98 3.14 2g0uA17 TYR 66 HD2 -0.00 0.00 -0.01 -0.04 7.15 7.10 2g0uA17 TYR 66 HE2 0.01 0.02 0.01 -0.04 6.85 6.85 2g0uA17 ARG 67 H -0.08 0.64 -0.07 -0.55 8.46 8.39 2g0uA17 ARG 67 HA -0.15 -0.03 0.51 -0.75 4.34 3.91 2g0uA17 ARG 67 HB2 -0.47 0.02 0.14 -0.04 1.90 1.55 2g0uA17 ARG 67 HB3 -0.38 0.08 0.15 -0.04 1.80 1.61 2g0uA17 ARG 67 HG2 -0.16 0.00 -0.12 -0.04 1.67 1.35 2g0uA17 ARG 67 HG3 -0.13 -0.07 0.06 -0.04 1.67 1.49 2g0uA17 ARG 67 HD2 -0.41 -0.02 -0.02 -0.04 3.22 2.73 2g0uA17 ARG 67 HD3 -0.33 0.02 -0.04 -0.04 3.22 2.84 2g0uA17 ASN 68 H -0.12 0.64 -0.10 -0.55 8.53 8.40 2g0uA17 ASN 68 HA -0.08 -0.03 0.49 -0.75 4.76 4.38 2g0uA17 ASN 68 HB2 -0.07 0.05 0.17 -0.04 2.88 2.99 2g0uA17 ASN 68 HB3 -0.06 0.12 0.24 -0.04 2.79 3.06 2g0uA17 ASN 68 HD21 -0.04 -0.01 0.04 -0.04 7.03 6.98 2g0uA17 ASN 68 HD22 -0.03 -0.01 0.00 -0.04 7.74 7.65 2g0uA17 ALA 69 H -0.11 0.58 -0.12 -0.55 8.40 8.20 2g0uA17 ALA 69 HA -0.09 0.01 0.41 -0.75 4.34 3.93 2g0uA17 ALA 69 HB3 -0.13 0.02 0.14 -0.04 1.41 1.40 2g0uA17 GLN 70 H -0.25 0.56 -0.08 -0.55 8.47 8.14 2g0uA17 GLN 70 HA -0.16 0.01 0.57 -0.75 4.36 4.03 2g0uA17 GLN 70 HB2 -0.34 0.03 0.13 -0.04 2.15 1.93 2g0uA17 GLN 70 HB3 -0.17 0.11 0.21 -0.04 2.02 2.13 2g0uA17 GLN 70 HG2 -0.07 -0.05 -0.00 -0.04 2.40 2.24 2g0uA17 GLN 70 HG3 -0.07 -0.02 -0.12 -0.04 2.39 2.14 2g0uA17 GLN 70 HE21 -0.07 -0.10 0.20 -0.04 6.97 6.96 2g0uA17 GLN 70 HE22 -0.05 0.01 0.06 -0.04 7.69 7.67 2g0uA17 SER 71 H -0.11 0.74 -0.02 -0.55 8.46 8.52 2g0uA17 SER 71 HA -0.06 -0.06 0.45 -0.75 4.49 4.07 2g0uA17 SER 71 HB2 -0.07 0.15 0.20 -0.04 3.95 4.19 2g0uA17 SER 71 HB3 -0.05 -0.07 0.05 -0.04 3.93 3.82 2g0uA17 SER 72 H -0.07 0.54 -0.18 -0.55 8.46 8.20 2g0uA17 SER 72 HA -0.04 0.00 0.41 -0.75 4.49 4.11 2g0uA17 SER 72 HB2 -0.05 0.18 0.13 -0.04 3.95 4.17 2g0uA17 SER 72 HB3 -0.04 -0.05 0.08 -0.04 3.93 3.88 2g0uA17 ALA 73 H -0.06 0.35 -0.33 -0.55 8.40 7.81 2g0uA17 ALA 73 HA -0.03 0.09 0.71 -0.75 4.34 4.36 2g0uA17 ALA 73 HB3 -0.04 0.03 0.14 -0.04 1.41 1.50 2g0uA17 VAL 74 H -0.04 0.44 0.08 -0.55 8.24 8.17 2g0uA17 VAL 74 HA -0.02 0.02 0.43 -0.75 4.13 3.80 2g0uA17 VAL 74 HB -0.04 0.08 0.20 -0.04 2.12 2.32 2g0uA17 VAL 74 HG13 -0.03 -0.01 -0.00 -0.04 0.97 0.89 2g0uA17 VAL 74 HG23 -0.02 0.02 0.05 -0.04 0.95 0.96 2g0uA17 LYS 75 H -0.03 0.68 -0.17 -0.55 8.42 8.34 2g0uA17 LYS 75 HA -0.03 -0.06 0.43 -0.75 4.32 3.91 2g0uA17 LYS 75 HB2 -0.03 0.07 0.09 -0.04 1.87 1.96 2g0uA17 LYS 75 HB3 -0.03 0.19 0.05 -0.04 1.79 1.96 2g0uA17 LYS 75 HG2 -0.03 0.02 -0.01 -0.04 1.46 1.40 2g0uA17 LYS 75 HG3 -0.02 0.00 -0.15 -0.04 1.46 1.25 2g0uA17 LYS 75 HD2 -0.02 0.02 -0.02 -0.04 1.69 1.63 2g0uA17 LYS 75 HD3 -0.03 -0.13 0.06 -0.04 1.68 1.54 2g0uA17 LYS 75 HE2 -0.03 0.00 -0.00 -0.04 2.99 2.92 2g0uA17 LYS 75 HE3 -0.03 0.02 -0.02 -0.04 2.99 2.92 2g0uA17 SER 76 H -0.03 0.42 -0.42 -0.55 8.46 7.88 2g0uA17 SER 76 HA -0.02 0.03 0.37 -0.75 4.49 4.11 2g0uA17 SER 76 HB2 -0.02 0.05 0.18 -0.04 3.95 4.12 2g0uA17 SER 76 HB3 -0.02 0.07 0.12 -0.04 3.93 4.05 2g0uA17 MET 77 H -0.02 0.39 -0.26 -0.55 8.47 8.03 2g0uA17 MET 77 HA -0.02 0.11 0.73 -0.75 4.52 4.60 2g0uA17 MET 77 HB2 -0.02 0.10 0.18 -0.04 2.15 2.37 2g0uA17 MET 77 HB3 -0.02 -0.04 0.08 -0.04 2.03 2.01 2g0uA17 MET 77 HG2 -0.02 0.02 -0.01 -0.04 2.63 2.58 2g0uA17 MET 77 HG3 -0.01 -0.01 0.03 -0.04 2.56 2.52 2g0uA17 MET 77 HE3 -0.01 -0.00 -0.03 -0.04 2.10 2.02 2g0uA17 LYS 78 H -0.03 0.57 0.16 -0.55 8.42 8.56 2g0uA17 LYS 78 HA -0.04 -0.02 0.50 -0.75 4.32 4.00 2g0uA17 LYS 78 HB2 -0.03 0.04 0.10 -0.04 1.87 1.94 2g0uA17 LYS 78 HB3 -0.04 -0.00 0.04 -0.04 1.79 1.75 2g0uA17 LYS 78 HG2 -0.05 -0.03 0.03 -0.04 1.46 1.37 2g0uA17 LYS 78 HG3 -0.04 0.07 0.01 -0.04 1.46 1.45 2g0uA17 LYS 78 HD2 -0.04 0.00 -0.09 -0.04 1.69 1.52 2g0uA17 LYS 78 HD3 -0.04 0.00 -0.02 -0.04 1.68 1.58 2g0uA17 LYS 78 HE2 -0.04 -0.00 -0.02 -0.04 2.99 2.88 2g0uA17 LYS 78 HE3 -0.04 -0.00 -0.03 -0.04 2.99 2.88 2g0uA17 ASP 79 H -0.03 0.62 -0.17 -0.55 8.40 8.28 2g0uA17 ASP 79 HA -0.03 0.02 0.37 -0.75 4.63 4.25 2g0uA17 ASP 79 HB2 -0.02 0.04 0.08 -0.04 2.71 2.77 2g0uA17 ASP 79 HB3 -0.02 0.09 0.00 -0.04 2.70 2.73 2g0uA17 ILE 80 H -0.02 0.25 -0.52 -0.55 8.25 7.40 2g0uA17 ILE 80 HA -0.02 0.09 0.64 -0.75 4.18 4.14 2g0uA17 ILE 80 HB -0.02 0.10 0.20 -0.04 1.89 2.13 2g0uA17 ILE 80 HG12 -0.02 -0.03 0.02 -0.04 1.49 1.42 2g0uA17 ILE 80 HG13 -0.02 0.10 0.09 -0.04 1.21 1.35 2g0uA17 ILE 80 HG23 -0.02 -0.02 -0.04 -0.04 0.93 0.81 2g0uA17 ILE 80 HD13 -0.02 -0.02 0.08 -0.04 0.88 0.88 2g0uA17 ASP 81 H -0.03 0.45 0.11 -0.55 8.40 8.38 2g0uA17 ASP 81 HA -0.03 0.02 0.28 -0.75 4.63 4.15 2g0uA17 ASP 81 HB2 -0.04 0.02 0.11 -0.04 2.71 2.76 2g0uA17 ASP 81 HB3 -0.04 0.01 0.16 -0.04 2.70 2.79 2g0uA17 SER 82 H -0.03 0.64 -0.05 -0.55 8.46 8.48 2g0uA17 SER 82 HA -0.01 -0.00 0.36 -0.75 4.49 4.09 2g0uA17 SER 82 HB2 -0.03 0.11 0.02 -0.04 3.95 4.01 2g0uA17 SER 82 HB3 -0.02 -0.03 0.11 -0.04 3.93 3.94 2g0uA17 SER 83 H -0.03 0.33 -0.65 -0.55 8.46 7.57 2g0uA17 SER 83 HA -0.05 0.04 0.55 -0.75 4.49 4.28 2g0uA17 SER 83 HB2 -0.04 -0.10 0.11 -0.04 3.95 3.88 2g0uA17 SER 83 HB3 -0.03 0.05 0.12 -0.04 3.93 4.03 2g0uA17 ILE 84 H -0.03 0.31 -0.22 -0.55 8.25 7.76 2g0uA17 ILE 84 HA -0.05 0.00 0.41 -0.75 4.18 3.79 2g0uA17 ILE 84 HB -0.02 0.12 0.14 -0.04 1.89 2.09 2g0uA17 ILE 84 HG12 0.01 0.01 -0.01 -0.04 1.49 1.46 2g0uA17 ILE 84 HG13 -0.03 -0.18 -0.05 -0.04 1.21 0.91 2g0uA17 ILE 84 HG23 0.06 -0.03 -0.05 -0.04 0.93 0.87 2g0uA17 ILE 84 HD13 -0.03 0.00 0.01 -0.04 0.88 0.82 2g0uA17 LEU 85 H -0.10 0.13 0.02 -0.55 8.37 7.88 2g0uA17 LEU 85 HA -0.29 0.06 0.64 -0.75 4.35 4.00 2g0uA17 LEU 85 HB2 -0.14 0.20 -0.23 -0.04 1.64 1.43 2g0uA17 LEU 85 HB3 -0.12 -0.01 0.17 -0.04 1.64 1.64 2g0uA17 LEU 85 HG -0.16 0.02 0.04 -0.04 1.64 1.50 2g0uA17 LEU 85 HD13 -0.14 -0.04 -0.03 -0.04 0.93 0.68 2g0uA17 LEU 85 HD23 -0.33 0.01 0.07 -0.04 0.89 0.60 2g0uA17 GLU 86 H -0.26 0.14 0.05 -0.55 8.60 7.98 2g0uA17 GLU 86 HA -0.14 0.21 0.76 -0.75 4.29 4.37 2g0uA17 GLU 86 HB2 -0.00 0.01 0.01 -0.04 2.09 2.06 2g0uA17 GLU 86 HB3 -0.08 0.03 0.15 -0.04 1.99 2.05 2g0uA17 GLU 86 HG2 -0.09 0.14 -0.06 -0.04 2.34 2.29 2g0uA17 GLU 86 HG3 -0.07 -0.15 -0.26 -0.04 2.34 1.82 2g0uA17 HIS 87 H -0.44 0.02 0.10 -0.55 8.41 7.54 2g0uA17 HIS 87 HA 0.07 0.27 0.78 -0.75 4.63 5.00 2g0uA17 HIS 87 HB2 0.00 0.14 0.16 -0.04 3.26 3.53 2g0uA17 HIS 87 HB3 -0.00 0.00 -0.15 -0.04 3.20 3.01 2g0uA17 HIS 87 HD2 -0.05 -0.04 -0.09 -0.04 6.97 6.74 2g0uA17 HIS 87 HE1 -0.04 0.03 -0.06 -0.04 7.75 7.64 2g0uA17 HIS 88 H -0.11 0.05 -0.01 -0.55 8.41 7.79 2g0uA17 HIS 88 HA -0.11 0.09 0.44 -0.75 4.63 4.30 2g0uA17 HIS 88 HB2 -0.27 -0.02 0.10 -0.04 3.26 3.02 2g0uA17 HIS 88 HB3 -0.44 0.02 0.03 -0.04 3.20 2.76 2g0uA17 HIS 88 HD2 -0.30 0.01 -0.02 -0.04 6.97 6.61 2g0uA17 HIS 88 HE1 0.04 -0.01 0.03 -0.04 7.75 7.77 2g0uA17 HIS 89 H 0.00 0.11 -0.31 -0.55 8.41 7.67 2g0uA17 HIS 89 HA -0.22 0.13 0.73 -0.75 4.63 4.52 2g0uA17 HIS 89 HB2 -0.05 0.11 0.00 -0.04 3.26 3.29 2g0uA17 HIS 89 HB3 -0.09 -0.07 0.10 -0.04 3.20 3.09 2g0uA17 HIS 89 HD2 -0.02 0.06 -0.02 -0.04 6.97 6.94 2g0uA17 HIS 89 HE1 -0.64 0.01 -0.05 -0.04 7.75 7.02 2g0uA17 HIS 90 H -0.00 0.15 0.11 -0.55 8.41 8.12 2g0uA17 HIS 90 HA 0.03 0.15 0.51 -0.75 4.63 4.57 2g0uA17 HIS 90 HB2 0.02 -0.00 0.06 -0.04 3.26 3.30 2g0uA17 HIS 90 HB3 0.04 -0.01 0.11 -0.04 3.20 3.30 2g0uA17 HIS 90 HD2 0.04 0.00 0.02 -0.04 6.97 6.99 2g0uA17 HIS 90 HE1 0.13 -0.04 -0.04 -0.04 7.75 7.76 2g0uA17 HIS 91 H -0.07 0.17 -0.27 -0.55 8.41 7.69 2g0uA17 HIS 91 HA -0.28 0.11 0.51 -0.75 4.63 4.22 2g0uA17 HIS 91 HB2 -0.04 0.08 -0.16 -0.04 3.26 3.10 2g0uA17 HIS 91 HB3 -0.06 -0.01 -0.07 -0.04 3.20 3.02 2g0uA17 HIS 91 HD2 -0.02 0.04 -0.12 -0.04 6.97 6.82 2g0uA17 HIS 91 HE1 0.01 0.03 0.02 -0.04 7.75 7.77 2g0uA17 HIS 92 H -0.96 0.11 0.01 -0.55 8.41 7.03 2g0uA17 HIS 92 HA -0.09 0.20 0.59 -0.75 4.63 4.58 2g0uA17 HIS 92 HB2 -0.14 0.01 0.01 -0.04 3.26 3.11 2g0uA17 HIS 92 HB3 -0.08 0.04 0.01 -0.04 3.20 3.13 2g0uA17 HIS 92 HD2 -0.03 -0.01 -0.08 -0.04 6.97 6.80 2g0uA17 HIS 92 HE1 -0.00 0.02 -0.11 -0.04 7.75 7.61