============================================================================= 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 58.042 -6.818 -9.582 -99.200 -91.000 TRP 14 1.040 66.649 -6.507 -1.653 -99.200 -91.000 TRP6 14 1.020 66.127 -4.404 -0.616 -99.200 -91.000 TYR 17 0.840 68.442 -6.494 3.655 -99.200 -91.000 PHE 25 1.000 61.409 -0.909 13.252 -99.200 -91.000 TYR 56 0.840 50.532 -19.393 4.444 -99.200 -91.000 TYR 63 0.840 49.934 -11.127 9.099 -99.200 -91.000 TYR 66 0.840 44.394 -6.245 14.774 -99.200 -91.000 HIS 87 0.900 27.927 29.283 14.137 -99.200 -91.000 HIS 88 0.900 33.990 30.929 9.835 -99.200 -91.000 HIS 89 0.900 28.816 35.745 13.348 -99.200 -91.000 HIS 90 0.900 33.781 39.845 13.471 -99.200 -91.000 HIS 91 0.900 33.257 31.369 15.742 -99.200 -91.000 HIS 92 0.900 40.200 33.681 12.878 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2g0uA15 MET 1 HA 0.00 -0.08 0.23 -0.75 4.52 3.92 2g0uA15 MET 1 HB2 0.00 -0.03 0.06 -0.04 2.15 2.14 2g0uA15 MET 1 HB3 -0.00 -0.02 0.04 -0.04 2.03 2.00 2g0uA15 MET 1 HG2 0.00 0.00 0.04 -0.04 2.63 2.63 2g0uA15 MET 1 HG3 0.00 -0.03 -0.01 -0.04 2.56 2.48 2g0uA15 MET 1 HE3 0.00 0.00 -0.06 -0.04 2.10 2.01 2g0uA15 SER 2 H 0.00 0.21 0.16 -0.55 8.46 8.28 2g0uA15 SER 2 HA -0.00 0.10 0.52 -0.75 4.49 4.36 2g0uA15 SER 2 HB2 -0.00 -0.03 0.13 -0.04 3.95 4.01 2g0uA15 SER 2 HB3 -0.00 0.12 -0.09 -0.04 3.93 3.91 2g0uA15 ASN 3 H 0.00 0.22 0.18 -0.55 8.53 8.38 2g0uA15 ASN 3 HA 0.00 0.14 0.75 -0.75 4.76 4.89 2g0uA15 ASN 3 HB2 0.00 0.08 0.09 -0.04 2.88 3.01 2g0uA15 ASN 3 HB3 0.00 -0.00 -0.17 -0.04 2.79 2.58 2g0uA15 ASN 3 HD21 0.00 0.54 -0.19 -0.04 7.03 7.35 2g0uA15 ASN 3 HD22 0.00 -0.12 -0.10 -0.04 7.74 7.47 2g0uA15 PRO 4 HA 0.00 0.08 0.60 -0.51 4.44 4.61 2g0uA15 PRO 4 HB2 0.01 0.09 0.10 -0.04 2.28 2.43 2g0uA15 PRO 4 HB3 0.00 -0.03 0.12 -0.04 2.02 2.07 2g0uA15 PRO 4 HG2 0.00 0.11 0.05 -0.04 2.03 2.15 2g0uA15 PRO 4 HG3 0.00 0.00 0.08 -0.04 2.03 2.07 2g0uA15 PRO 4 HD2 0.00 0.09 0.24 -0.04 3.68 3.97 2g0uA15 PRO 4 HD3 0.00 0.11 0.17 -0.04 3.65 3.89 2g0uA15 PRO 5 HA 0.00 0.04 0.48 -0.51 4.44 4.46 2g0uA15 PRO 5 HB2 0.01 0.02 -0.05 -0.04 2.28 2.23 2g0uA15 PRO 5 HB3 0.01 -0.01 0.14 -0.04 2.02 2.12 2g0uA15 PRO 5 HG2 0.01 0.03 0.08 -0.04 2.03 2.10 2g0uA15 PRO 5 HG3 0.00 0.04 0.10 -0.04 2.03 2.14 2g0uA15 PRO 5 HD2 0.01 0.09 0.22 -0.04 3.68 3.95 2g0uA15 PRO 5 HD3 0.00 0.15 0.21 -0.04 3.65 3.98 2g0uA15 THR 6 H 0.01 0.11 0.20 -0.55 8.28 8.05 2g0uA15 THR 6 HA 0.01 0.26 0.82 -0.75 4.39 4.73 2g0uA15 THR 6 HB 0.01 0.03 0.11 -0.04 4.32 4.44 2g0uA15 THR 6 HG23 0.01 0.05 -0.14 -0.04 1.22 1.10 2g0uA15 PRO 7 HA 0.04 0.11 0.40 -0.51 4.44 4.48 2g0uA15 PRO 7 HB2 0.02 0.03 -0.01 -0.04 2.28 2.28 2g0uA15 PRO 7 HB3 0.03 0.05 0.13 -0.04 2.02 2.18 2g0uA15 PRO 7 HG2 0.02 0.05 0.07 -0.04 2.03 2.13 2g0uA15 PRO 7 HG3 0.02 0.06 0.07 -0.04 2.03 2.14 2g0uA15 PRO 7 HD2 0.01 0.11 0.19 -0.04 3.68 3.95 2g0uA15 PRO 7 HD3 0.01 0.21 0.22 -0.04 3.65 4.05 2g0uA15 LEU 8 H 0.02 0.04 -0.69 -0.55 8.37 7.19 2g0uA15 LEU 8 HA 0.02 0.08 0.29 -0.75 4.35 3.99 2g0uA15 LEU 8 HB2 0.01 -0.00 0.03 -0.04 1.64 1.63 2g0uA15 LEU 8 HB3 0.01 0.01 -0.00 -0.04 1.64 1.61 2g0uA15 LEU 8 HG 0.00 -0.03 -0.05 -0.04 1.64 1.53 2g0uA15 LEU 8 HD13 0.01 0.01 0.03 -0.04 0.93 0.94 2g0uA15 LEU 8 HD23 0.00 0.00 -0.02 -0.04 0.89 0.84 2g0uA15 LEU 9 H 0.02 0.21 -0.32 -0.55 8.37 7.74 2g0uA15 LEU 9 HA -0.02 -0.04 0.51 -0.75 4.35 4.04 2g0uA15 LEU 9 HB2 0.00 0.02 0.12 -0.04 1.64 1.74 2g0uA15 LEU 9 HB3 0.05 0.07 0.14 -0.04 1.64 1.85 2g0uA15 LEU 9 HG -0.03 -0.04 -0.13 -0.04 1.64 1.39 2g0uA15 LEU 9 HD13 -0.08 -0.02 0.03 -0.04 0.93 0.81 2g0uA15 LEU 9 HD23 0.02 0.01 0.01 -0.04 0.89 0.89 2g0uA15 ALA 10 H -0.03 0.18 0.26 -0.55 8.40 8.26 2g0uA15 ALA 10 HA 0.19 0.15 0.76 -0.75 4.34 4.68 2g0uA15 ALA 10 HB3 0.07 0.05 -0.03 -0.04 1.41 1.47 2g0uA15 ASP 11 H -0.25 0.16 0.09 -0.55 8.40 7.84 2g0uA15 ASP 11 HA -0.07 0.12 0.31 -0.75 4.63 4.23 2g0uA15 ASP 11 HB2 -0.17 0.05 0.10 -0.04 2.71 2.65 2g0uA15 ASP 11 HB3 -0.17 0.01 0.12 -0.04 2.70 2.62 2g0uA15 TYR 12 H -0.51 0.08 -0.53 -0.55 8.29 6.78 2g0uA15 TYR 12 HA 0.10 0.05 0.43 -0.75 4.56 4.39 2g0uA15 TYR 12 HB2 0.06 0.07 -0.03 -0.04 3.06 3.12 2g0uA15 TYR 12 HB3 0.06 0.00 0.07 -0.04 2.98 3.08 2g0uA15 TYR 12 HD2 0.04 0.03 -0.00 -0.04 7.15 7.17 2g0uA15 TYR 12 HE2 0.02 0.12 -0.02 -0.04 6.85 6.93 2g0uA15 GLU 13 H 0.17 0.48 -0.27 -0.55 8.60 8.44 2g0uA15 GLU 13 HA 0.15 0.02 0.43 -0.75 4.29 4.13 2g0uA15 GLU 13 HB2 0.13 0.07 0.15 -0.04 2.09 2.41 2g0uA15 GLU 13 HB3 0.11 0.04 0.19 -0.04 1.99 2.29 2g0uA15 GLU 13 HG2 0.09 -0.02 0.03 -0.04 2.34 2.40 2g0uA15 GLU 13 HG3 0.08 0.03 0.06 -0.04 2.34 2.47 2g0uA15 TRP 14 H 0.27 0.42 -0.29 -0.55 7.97 7.82 2g0uA15 TRP 14 HA 0.04 0.14 0.65 -0.75 4.62 4.70 2g0uA15 TRP 14 HB2 -0.01 0.08 -0.11 -0.04 3.23 3.15 2g0uA15 TRP 14 HB3 0.02 0.08 0.01 -0.04 3.23 3.30 2g0uA15 TRP 14 HD1 -0.07 0.06 0.08 -0.04 7.22 7.25 2g0uA15 TRP 14 HE1 -0.37 0.02 0.03 -0.04 10.20 9.83 2g0uA15 TRP 14 HE3 0.05 0.03 -0.15 -0.04 7.59 7.48 2g0uA15 TRP 14 HZ2 -0.29 0.02 -0.01 -0.04 7.44 7.12 2g0uA15 TRP 14 HZ3 0.08 0.01 -0.04 -0.04 7.13 7.13 2g0uA15 TRP 14 HH2 0.12 0.02 -0.03 -0.04 7.19 7.26 2g0uA15 SER 15 H 0.19 0.31 0.26 -0.55 8.46 8.67 2g0uA15 SER 15 HA 0.01 0.07 0.37 -0.75 4.49 4.18 2g0uA15 SER 15 HB2 0.15 0.10 0.23 -0.04 3.95 4.38 2g0uA15 SER 15 HB3 0.07 0.02 0.15 -0.04 3.93 4.13 2g0uA15 GLY 16 H -0.03 0.12 -0.34 -0.55 8.43 7.64 2g0uA15 GLY 16 HA2 -0.05 0.03 0.36 -0.51 4.01 3.84 2g0uA15 GLY 16 HA3 -0.05 0.11 0.21 -0.51 4.01 3.77 2g0uA15 TYR 17 H -0.33 0.53 -0.29 -0.55 8.29 7.65 2g0uA15 TYR 17 HA -0.28 0.05 0.44 -0.75 4.56 4.02 2g0uA15 TYR 17 HB2 -0.88 0.03 0.15 -0.04 3.06 2.31 2g0uA15 TYR 17 HB3 -1.46 0.07 0.11 -0.04 2.98 1.65 2g0uA15 TYR 17 HD2 -0.40 -0.00 -0.02 -0.04 7.15 6.69 2g0uA15 TYR 17 HE2 0.07 0.00 -0.01 -0.04 6.85 6.87 2g0uA15 LEU 18 H -0.28 0.43 -0.15 -0.55 8.37 7.82 2g0uA15 LEU 18 HA -0.22 0.08 0.52 -0.75 4.35 3.98 2g0uA15 LEU 18 HB2 -0.08 0.19 0.17 -0.04 1.64 1.88 2g0uA15 LEU 18 HB3 -0.03 -0.06 0.08 -0.04 1.64 1.59 2g0uA15 LEU 18 HG -0.02 -0.00 0.03 -0.04 1.64 1.60 2g0uA15 LEU 18 HD13 -0.21 -0.01 -0.03 -0.04 0.93 0.64 2g0uA15 LEU 18 HD23 0.08 0.00 0.02 -0.04 0.89 0.95 2g0uA15 THR 19 H -0.12 0.31 -0.20 -0.55 8.28 7.72 2g0uA15 THR 19 HA -0.05 -0.04 0.46 -0.75 4.39 4.01 2g0uA15 THR 19 HB -0.06 0.21 0.10 -0.04 4.32 4.52 2g0uA15 THR 19 HG23 -0.02 -0.01 0.01 -0.04 1.22 1.16 2g0uA15 GLY 20 H -0.19 0.31 -0.46 -0.55 8.43 7.55 2g0uA15 GLY 20 HA2 -0.13 0.02 0.35 -0.51 4.01 3.75 2g0uA15 GLY 20 HA3 -0.23 0.13 0.28 -0.51 4.01 3.68 2g0uA15 ILE 21 H -0.16 0.30 -0.43 -0.55 8.25 7.42 2g0uA15 ILE 21 HA -0.25 0.15 0.80 -0.75 4.18 4.13 2g0uA15 ILE 21 HB -0.16 0.03 -0.11 -0.04 1.89 1.61 2g0uA15 ILE 21 HG12 -0.57 -0.06 0.03 -0.04 1.49 0.85 2g0uA15 ILE 21 HG13 -0.26 0.03 0.10 -0.04 1.21 1.05 2g0uA15 ILE 21 HG23 0.03 0.03 0.01 -0.04 0.93 0.96 2g0uA15 ILE 21 HD13 0.07 0.00 -0.01 -0.04 0.88 0.90 2g0uA15 GLY 22 H -0.07 0.64 0.23 -0.55 8.43 8.68 2g0uA15 GLY 22 HA2 0.16 0.03 0.31 -0.51 4.01 4.01 2g0uA15 GLY 22 HA3 0.03 0.07 0.30 -0.51 4.01 3.90 2g0uA15 ARG 23 H -0.07 0.34 -0.22 -0.55 8.46 7.95 2g0uA15 ARG 23 HA -0.01 0.00 0.37 -0.75 4.34 3.95 2g0uA15 ARG 23 HB2 -0.09 0.06 -0.04 -0.04 1.90 1.79 2g0uA15 ARG 23 HB3 -0.05 -0.03 -0.08 -0.04 1.80 1.60 2g0uA15 ARG 23 HG2 -0.04 0.09 0.08 -0.04 1.67 1.76 2g0uA15 ARG 23 HG3 -0.04 0.04 -0.01 -0.04 1.67 1.61 2g0uA15 ARG 23 HD2 -0.01 -0.01 -0.03 -0.04 3.22 3.13 2g0uA15 ARG 23 HD3 0.02 -0.06 0.00 -0.04 3.22 3.14 2g0uA15 ALA 24 H -0.24 0.40 -0.30 -0.55 8.40 7.72 2g0uA15 ALA 24 HA -0.11 0.07 0.45 -0.75 4.34 4.01 2g0uA15 ALA 24 HB3 -0.30 0.04 0.10 -0.04 1.41 1.21 2g0uA15 PHE 25 H -0.21 0.33 -0.19 -0.55 8.34 7.72 2g0uA15 PHE 25 HA -0.00 0.12 0.71 -0.75 4.62 4.70 2g0uA15 PHE 25 HB2 -0.01 0.09 0.08 -0.04 3.15 3.27 2g0uA15 PHE 25 HB3 -0.00 -0.02 0.18 -0.04 3.06 3.17 2g0uA15 PHE 25 HD2 -0.01 -0.01 -0.06 -0.04 7.28 7.17 2g0uA15 PHE 25 HE2 -0.01 -0.02 -0.06 -0.04 7.38 7.25 2g0uA15 PHE 25 HZ -0.01 -0.01 -0.02 -0.04 7.32 7.24 2g0uA15 ASP 26 H 0.04 0.27 -0.62 -0.55 8.40 7.54 2g0uA15 ASP 26 HA 0.06 0.15 0.72 -0.75 4.63 4.82 2g0uA15 ASP 26 HB2 0.06 0.15 -0.10 -0.04 2.71 2.78 2g0uA15 ASP 26 HB3 0.04 0.18 0.06 -0.04 2.70 2.94 2g0uA15 ASP 27 H 0.04 0.32 -0.11 -0.55 8.40 8.10 2g0uA15 ASP 27 HA 0.01 0.04 0.27 -0.75 4.63 4.19 2g0uA15 ASP 27 HB2 0.00 0.01 0.14 -0.04 2.71 2.81 2g0uA15 ASP 27 HB3 0.00 0.17 0.18 -0.04 2.70 3.01 2g0uA15 GLY 28 H 0.03 0.13 -0.39 -0.55 8.43 7.66 2g0uA15 GLY 28 HA2 0.01 0.15 0.66 -0.51 4.01 4.31 2g0uA15 GLY 28 HA3 0.03 0.06 0.30 -0.51 4.01 3.89 2g0uA15 VAL 29 H 0.02 0.54 0.12 -0.55 8.24 8.37 2g0uA15 VAL 29 HA -0.05 0.14 0.77 -0.75 4.13 4.24 2g0uA15 VAL 29 HB 0.03 0.05 0.07 -0.04 2.12 2.24 2g0uA15 VAL 29 HG13 -0.06 -0.01 0.11 -0.04 0.97 0.97 2g0uA15 VAL 29 HG23 0.12 0.03 -0.11 -0.04 0.95 0.96 2g0uA15 LYS 30 H 0.02 0.46 0.12 -0.55 8.42 8.47 2g0uA15 LYS 30 HA 0.04 0.02 0.42 -0.75 4.32 4.04 2g0uA15 LYS 30 HB2 0.01 0.09 -0.15 -0.04 1.87 1.78 2g0uA15 LYS 30 HB3 0.00 0.12 0.01 -0.04 1.79 1.89 2g0uA15 LYS 30 HG2 -0.00 -0.04 -0.07 -0.04 1.46 1.31 2g0uA15 LYS 30 HG3 0.01 -0.02 0.02 -0.04 1.46 1.42 2g0uA15 LYS 30 HD2 -0.02 0.16 -0.06 -0.04 1.69 1.73 2g0uA15 LYS 30 HD3 -0.01 0.02 -0.03 -0.04 1.68 1.62 2g0uA15 LYS 30 HE2 -0.03 -0.03 -0.08 -0.04 2.99 2.81 2g0uA15 LYS 30 HE3 -0.04 0.01 -0.09 -0.04 2.99 2.83 2g0uA15 ASP 31 H -0.01 0.17 -0.53 -0.55 8.40 7.49 2g0uA15 ASP 31 HA -0.01 0.08 0.42 -0.75 4.63 4.36 2g0uA15 ASP 31 HB2 -0.02 0.07 0.02 -0.04 2.71 2.74 2g0uA15 ASP 31 HB3 -0.04 0.03 -0.03 -0.04 2.70 2.61 2g0uA15 LEU 32 H -0.02 0.43 -0.17 -0.55 8.37 8.07 2g0uA15 LEU 32 HA -0.00 0.08 0.64 -0.75 4.35 4.32 2g0uA15 LEU 32 HB2 -0.10 0.01 0.16 -0.04 1.64 1.66 2g0uA15 LEU 32 HB3 0.05 0.08 0.11 -0.04 1.64 1.84 2g0uA15 LEU 32 HG -0.06 0.00 0.03 -0.04 1.64 1.57 2g0uA15 LEU 32 HD13 -0.15 0.02 -0.04 -0.04 0.93 0.71 2g0uA15 LEU 32 HD23 0.12 -0.02 -0.00 -0.04 0.89 0.94 2g0uA15 ASN 33 H 0.08 0.37 -0.03 -0.55 8.53 8.40 2g0uA15 ASN 33 HA 0.08 0.03 0.44 -0.75 4.76 4.56 2g0uA15 ASN 33 HB2 0.17 0.03 0.07 -0.04 2.88 3.11 2g0uA15 ASN 33 HB3 0.06 0.09 0.08 -0.04 2.79 2.98 2g0uA15 ASN 33 HD21 -0.02 -0.07 0.07 -0.04 7.03 6.98 2g0uA15 ASN 33 HD22 -0.01 0.02 -0.00 -0.04 7.74 7.70 2g0uA15 LYS 34 H 0.01 0.57 -0.26 -0.55 8.42 8.18 2g0uA15 LYS 34 HA -0.01 0.03 0.49 -0.75 4.32 4.08 2g0uA15 LYS 34 HB2 -0.00 0.07 0.09 -0.04 1.87 1.99 2g0uA15 LYS 34 HB3 -0.01 0.14 0.13 -0.04 1.79 2.01 2g0uA15 LYS 34 HG2 -0.01 -0.01 -0.15 -0.04 1.46 1.25 2g0uA15 LYS 34 HG3 -0.01 -0.03 0.02 -0.04 1.46 1.40 2g0uA15 LYS 34 HD2 -0.01 -0.00 -0.02 -0.04 1.69 1.62 2g0uA15 LYS 34 HD3 -0.01 0.02 -0.01 -0.04 1.68 1.64 2g0uA15 LYS 34 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.89 2g0uA15 LYS 34 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 2g0uA15 GLN 35 H -0.01 0.31 -0.22 -0.55 8.47 8.01 2g0uA15 GLN 35 HA -0.01 0.03 0.46 -0.75 4.36 4.09 2g0uA15 GLN 35 HB2 -0.01 0.15 0.22 -0.04 2.15 2.47 2g0uA15 GLN 35 HB3 -0.01 -0.04 0.07 -0.04 2.02 2.00 2g0uA15 GLN 35 HG2 -0.01 -0.04 0.07 -0.04 2.40 2.38 2g0uA15 GLN 35 HG3 -0.01 0.14 0.16 -0.04 2.39 2.63 2g0uA15 GLN 35 HE21 -0.02 0.37 -0.15 -0.04 6.97 7.12 2g0uA15 GLN 35 HE22 -0.04 -0.06 -0.07 -0.04 7.69 7.48 2g0uA15 LEU 36 H -0.04 0.54 -0.19 -0.55 8.37 8.13 2g0uA15 LEU 36 HA -0.08 0.02 0.45 -0.75 4.35 3.98 2g0uA15 LEU 36 HB2 -0.22 0.06 0.04 -0.04 1.64 1.48 2g0uA15 LEU 36 HB3 -0.28 0.09 0.12 -0.04 1.64 1.52 2g0uA15 LEU 36 HG -0.33 -0.01 -0.10 -0.04 1.64 1.16 2g0uA15 LEU 36 HD13 -0.35 -0.03 -0.04 -0.04 0.93 0.48 2g0uA15 LEU 36 HD23 -1.07 0.00 -0.05 -0.04 0.89 -0.26 2g0uA15 GLN 37 H -0.05 0.63 -0.08 -0.55 8.47 8.42 2g0uA15 GLN 37 HA -0.01 0.01 0.51 -0.75 4.36 4.12 2g0uA15 GLN 37 HB2 -0.03 0.05 0.12 -0.04 2.15 2.25 2g0uA15 GLN 37 HB3 -0.02 0.07 0.18 -0.04 2.02 2.22 2g0uA15 GLN 37 HG2 -0.01 -0.00 -0.02 -0.04 2.40 2.32 2g0uA15 GLN 37 HG3 -0.01 -0.01 -0.14 -0.04 2.39 2.19 2g0uA15 GLN 37 HE21 -0.00 -0.07 0.02 -0.04 6.97 6.88 2g0uA15 GLN 37 HE22 -0.00 0.03 -0.04 -0.04 7.69 7.63 2g0uA15 ASP 38 H -0.01 0.57 -0.24 -0.55 8.40 8.17 2g0uA15 ASP 38 HA -0.00 0.03 0.56 -0.75 4.63 4.45 2g0uA15 ASP 38 HB2 -0.01 0.06 0.11 -0.04 2.71 2.83 2g0uA15 ASP 38 HB3 -0.00 0.14 0.17 -0.04 2.70 2.97 2g0uA15 ALA 39 H 0.01 0.46 -0.17 -0.55 8.40 8.16 2g0uA15 ALA 39 HA 0.04 0.00 0.52 -0.75 4.34 4.14 2g0uA15 ALA 39 HB3 0.10 0.03 0.08 -0.04 1.41 1.58 2g0uA15 GLN 40 H 0.09 0.62 -0.11 -0.55 8.47 8.52 2g0uA15 GLN 40 HA -0.01 0.02 0.34 -0.75 4.36 3.95 2g0uA15 GLN 40 HB2 0.16 0.09 0.12 -0.04 2.15 2.49 2g0uA15 GLN 40 HB3 0.04 0.10 0.11 -0.04 2.02 2.23 2g0uA15 GLN 40 HG2 0.01 -0.00 -0.03 -0.04 2.40 2.34 2g0uA15 GLN 40 HG3 0.05 -0.02 0.05 -0.04 2.39 2.43 2g0uA15 GLN 40 HE21 0.07 -0.03 -0.03 -0.04 6.97 6.95 2g0uA15 GLN 40 HE22 0.19 0.00 -0.02 -0.04 7.69 7.83 2g0uA15 ALA 41 H 0.01 0.41 -0.34 -0.55 8.40 7.93 2g0uA15 ALA 41 HA -0.02 0.05 0.79 -0.75 4.34 4.41 2g0uA15 ALA 41 HB3 -0.01 0.02 0.11 -0.04 1.41 1.50 2g0uA15 ASN 42 H -0.01 0.56 -0.02 -0.55 8.53 8.53 2g0uA15 ASN 42 HA -0.02 0.04 0.60 -0.75 4.76 4.63 2g0uA15 ASN 42 HB2 -0.00 0.10 0.21 -0.04 2.88 3.15 2g0uA15 ASN 42 HB3 -0.01 -0.10 0.09 -0.04 2.79 2.73 2g0uA15 ASN 42 HD21 0.00 0.54 0.11 -0.04 7.03 7.64 2g0uA15 ASN 42 HD22 -0.00 -0.07 -0.00 -0.04 7.74 7.62 2g0uA15 LEU 43 H -0.05 0.59 -0.17 -0.55 8.37 8.20 2g0uA15 LEU 43 HA -0.09 0.09 0.41 -0.75 4.35 4.01 2g0uA15 LEU 43 HB2 -0.19 0.12 -0.01 -0.04 1.64 1.52 2g0uA15 LEU 43 HB3 -0.22 0.09 0.02 -0.04 1.64 1.49 2g0uA15 LEU 43 HG -0.22 0.00 -0.03 -0.04 1.64 1.36 2g0uA15 LEU 43 HD13 -0.16 0.02 -0.31 -0.04 0.93 0.44 2g0uA15 LEU 43 HD23 -0.81 -0.00 -0.03 -0.04 0.89 0.01 2g0uA15 THR 44 H -0.05 0.26 -0.36 -0.55 8.28 7.58 2g0uA15 THR 44 HA -0.05 -0.00 0.34 -0.75 4.39 3.92 2g0uA15 THR 44 HB -0.03 0.03 0.23 -0.04 4.32 4.51 2g0uA15 THR 44 HG23 -0.02 -0.02 -0.06 -0.04 1.22 1.08 2g0uA15 LYS 45 H -0.03 0.50 -0.31 -0.55 8.42 8.03 2g0uA15 LYS 45 HA -0.02 -0.00 0.47 -0.75 4.32 4.02 2g0uA15 LYS 45 HB2 -0.02 0.15 0.14 -0.04 1.87 2.10 2g0uA15 LYS 45 HB3 -0.02 -0.08 0.06 -0.04 1.79 1.71 2g0uA15 LYS 45 HG2 -0.01 -0.05 0.04 -0.04 1.46 1.39 2g0uA15 LYS 45 HG3 -0.02 0.13 0.06 -0.04 1.46 1.59 2g0uA15 LYS 45 HD2 -0.01 -0.05 -0.02 -0.04 1.69 1.57 2g0uA15 LYS 45 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 2g0uA15 LYS 45 HE2 -0.01 0.01 0.02 -0.04 2.99 2.97 2g0uA15 LYS 45 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.94 2g0uA15 ASN 46 H -0.04 0.29 -0.49 -0.55 8.53 7.75 2g0uA15 ASN 46 HA -0.03 0.12 0.47 -0.75 4.76 4.56 2g0uA15 ASN 46 HB2 -0.02 0.12 -0.08 -0.04 2.88 2.86 2g0uA15 ASN 46 HB3 -0.03 -0.07 0.17 -0.04 2.79 2.82 2g0uA15 ASN 46 HD21 -0.02 0.01 0.04 -0.04 7.03 7.02 2g0uA15 ASN 46 HD22 -0.02 -0.01 0.01 -0.04 7.74 7.68 2g0uA15 PRO 47 HA -0.10 0.17 0.29 -0.51 4.44 4.28 2g0uA15 PRO 47 HB2 -0.05 -0.07 0.04 -0.04 2.28 2.17 2g0uA15 PRO 47 HB3 -0.07 -0.01 0.09 -0.04 2.02 1.99 2g0uA15 PRO 47 HG2 -0.03 -0.02 0.07 -0.04 2.03 2.00 2g0uA15 PRO 47 HG3 -0.05 0.07 0.08 -0.04 2.03 2.09 2g0uA15 PRO 47 HD2 -0.03 0.02 0.11 -0.04 3.68 3.74 2g0uA15 PRO 47 HD3 -0.04 0.39 -0.13 -0.04 3.65 3.84 2g0uA15 SER 48 H -0.04 0.08 -0.27 -0.55 8.46 7.68 2g0uA15 SER 48 HA -0.06 0.18 0.60 -0.75 4.49 4.46 2g0uA15 SER 48 HB2 -0.03 -0.02 0.14 -0.04 3.95 4.00 2g0uA15 SER 48 HB3 -0.04 0.05 -0.16 -0.04 3.93 3.74 2g0uA15 ASP 49 H -0.05 0.69 0.01 -0.55 8.40 8.50 2g0uA15 ASP 49 HA -0.02 0.12 0.64 -0.75 4.63 4.61 2g0uA15 ASP 49 HB2 -0.02 0.06 0.18 -0.04 2.71 2.88 2g0uA15 ASP 49 HB3 -0.03 0.22 0.23 -0.04 2.70 3.08 2g0uA15 PRO 50 HA -0.01 0.13 0.21 -0.51 4.44 4.26 2g0uA15 PRO 50 HB2 -0.00 0.03 0.02 -0.04 2.28 2.29 2g0uA15 PRO 50 HB3 -0.00 0.10 0.12 -0.04 2.02 2.20 2g0uA15 PRO 50 HG2 -0.00 -0.01 0.10 -0.04 2.03 2.08 2g0uA15 PRO 50 HG3 -0.00 0.09 0.11 -0.04 2.03 2.18 2g0uA15 PRO 50 HD2 -0.01 0.05 0.26 -0.04 3.68 3.94 2g0uA15 PRO 50 HD3 -0.01 0.29 0.33 -0.04 3.65 4.22 2g0uA15 THR 51 H -0.01 0.12 -0.18 -0.55 8.28 7.67 2g0uA15 THR 51 HA 0.01 0.12 0.68 -0.75 4.39 4.44 2g0uA15 THR 51 HB -0.00 -0.01 0.09 -0.04 4.32 4.36 2g0uA15 THR 51 HG23 0.00 0.02 -0.11 -0.04 1.22 1.09 2g0uA15 ALA 52 H -0.01 0.07 -0.19 -0.55 8.40 7.72 2g0uA15 ALA 52 HA 0.00 0.04 0.47 -0.75 4.34 4.09 2g0uA15 ALA 52 HB3 -0.04 0.06 -0.10 -0.04 1.41 1.30 2g0uA15 LEU 53 H -0.02 0.62 -0.22 -0.55 8.37 8.20 2g0uA15 LEU 53 HA -0.03 0.07 0.39 -0.75 4.35 4.03 2g0uA15 LEU 53 HB2 -0.06 0.13 -0.07 -0.04 1.64 1.60 2g0uA15 LEU 53 HB3 -0.01 0.00 -0.01 -0.04 1.64 1.58 2g0uA15 LEU 53 HG 0.01 -0.03 -0.05 -0.04 1.64 1.53 2g0uA15 LEU 53 HD13 -0.05 -0.02 0.03 -0.04 0.93 0.86 2g0uA15 LEU 53 HD23 -0.06 0.06 0.03 -0.04 0.89 0.88 2g0uA15 ALA 54 H 0.02 0.47 -0.20 -0.55 8.40 8.14 2g0uA15 ALA 54 HA 0.04 0.02 0.50 -0.75 4.34 4.15 2g0uA15 ALA 54 HB3 0.02 0.01 0.18 -0.04 1.41 1.58 2g0uA15 ASN 55 H 0.04 0.63 -0.26 -0.55 8.53 8.40 2g0uA15 ASN 55 HA 0.03 0.00 0.41 -0.75 4.76 4.44 2g0uA15 ASN 55 HB2 0.02 0.02 0.11 -0.04 2.88 2.99 2g0uA15 ASN 55 HB3 0.04 0.13 0.24 -0.04 2.79 3.16 2g0uA15 ASN 55 HD21 0.04 0.10 0.10 -0.04 7.03 7.22 2g0uA15 ASN 55 HD22 0.02 -0.02 -0.03 -0.04 7.74 7.67 2g0uA15 TYR 56 H 0.14 0.72 -0.01 -0.55 8.29 8.59 2g0uA15 TYR 56 HA -0.04 -0.05 0.50 -0.75 4.56 4.22 2g0uA15 TYR 56 HB2 -0.03 -0.01 -0.01 -0.04 3.06 2.97 2g0uA15 TYR 56 HB3 -0.02 0.12 0.18 -0.04 2.98 3.21 2g0uA15 TYR 56 HD2 -0.04 0.02 -0.10 -0.04 7.15 7.00 2g0uA15 TYR 56 HE2 -0.04 -0.01 -0.04 -0.04 6.85 6.72 2g0uA15 GLN 57 H 0.17 0.65 -0.26 -0.55 8.47 8.49 2g0uA15 GLN 57 HA -0.02 -0.01 0.36 -0.75 4.36 3.93 2g0uA15 GLN 57 HB2 0.06 0.11 0.19 -0.04 2.15 2.47 2g0uA15 GLN 57 HB3 0.04 -0.06 0.03 -0.04 2.02 1.98 2g0uA15 GLN 57 HG2 0.21 0.06 0.05 -0.04 2.40 2.68 2g0uA15 GLN 57 HG3 0.08 -0.03 -0.01 -0.04 2.39 2.39 2g0uA15 GLN 57 HE21 0.04 0.01 -0.01 -0.04 6.97 6.97 2g0uA15 GLN 57 HE22 0.04 -0.02 -0.01 -0.04 7.69 7.66 2g0uA15 MET 58 H 0.03 0.62 -0.12 -0.55 8.47 8.45 2g0uA15 MET 58 HA 0.01 0.00 0.50 -0.75 4.52 4.28 2g0uA15 MET 58 HB2 0.02 0.07 0.16 -0.04 2.15 2.36 2g0uA15 MET 58 HB3 0.02 0.08 0.24 -0.04 2.03 2.33 2g0uA15 MET 58 HG2 0.01 -0.04 0.07 -0.04 2.63 2.62 2g0uA15 MET 58 HG3 0.01 -0.01 0.02 -0.04 2.56 2.54 2g0uA15 MET 58 HE3 0.01 0.01 -0.01 -0.04 2.10 2.07 2g0uA15 ILE 59 H -0.01 0.76 0.05 -0.55 8.25 8.50 2g0uA15 ILE 59 HA -0.00 0.00 0.47 -0.75 4.18 3.89 2g0uA15 ILE 59 HB -0.04 0.11 0.13 -0.04 1.89 2.05 2g0uA15 ILE 59 HG12 -0.00 -0.06 0.00 -0.04 1.49 1.39 2g0uA15 ILE 59 HG13 0.00 0.11 0.08 -0.04 1.21 1.36 2g0uA15 ILE 59 HG23 -0.04 -0.01 -0.20 -0.04 0.93 0.64 2g0uA15 ILE 59 HD13 0.00 -0.01 -0.08 -0.04 0.88 0.75 2g0uA15 MET 60 H -0.13 0.68 -0.12 -0.55 8.47 8.36 2g0uA15 MET 60 HA -0.12 -0.04 0.47 -0.75 4.52 4.07 2g0uA15 MET 60 HB2 -0.50 0.13 0.12 -0.04 2.15 1.86 2g0uA15 MET 60 HB3 -0.19 0.07 0.09 -0.04 2.03 1.95 2g0uA15 MET 60 HG2 -0.08 -0.04 -0.01 -0.04 2.63 2.46 2g0uA15 MET 60 HG3 -0.28 -0.06 0.06 -0.04 2.56 2.24 2g0uA15 MET 60 HE3 -0.96 -0.00 -0.03 -0.04 2.10 1.07 2g0uA15 SER 61 H -0.02 0.55 -0.22 -0.55 8.46 8.21 2g0uA15 SER 61 HA 0.02 -0.01 0.52 -0.75 4.49 4.27 2g0uA15 SER 61 HB2 0.01 0.12 0.19 -0.04 3.95 4.23 2g0uA15 SER 61 HB3 0.01 0.16 0.24 -0.04 3.93 4.30 2g0uA15 GLU 62 H 0.03 0.48 -0.10 -0.55 8.60 8.47 2g0uA15 GLU 62 HA 0.05 0.00 0.45 -0.75 4.29 4.04 2g0uA15 GLU 62 HB2 0.03 0.12 0.21 -0.04 2.09 2.40 2g0uA15 GLU 62 HB3 0.03 -0.05 0.06 -0.04 1.99 1.98 2g0uA15 GLU 62 HG2 0.02 -0.04 0.05 -0.04 2.34 2.33 2g0uA15 GLU 62 HG3 0.02 0.16 0.10 -0.04 2.34 2.57 2g0uA15 TYR 63 H 0.14 0.69 -0.04 -0.55 8.29 8.53 2g0uA15 TYR 63 HA 0.00 -0.03 0.39 -0.75 4.56 4.17 2g0uA15 TYR 63 HB2 -0.04 0.04 0.08 -0.04 3.06 3.09 2g0uA15 TYR 63 HB3 -0.05 0.07 0.21 -0.04 2.98 3.16 2g0uA15 TYR 63 HD2 -0.03 0.02 -0.15 -0.04 7.15 6.94 2g0uA15 TYR 63 HE2 -0.02 -0.03 -0.06 -0.04 6.85 6.71 2g0uA15 ASN 64 H 0.17 0.68 -0.12 -0.55 8.53 8.72 2g0uA15 ASN 64 HA -0.01 0.00 0.39 -0.75 4.76 4.39 2g0uA15 ASN 64 HB2 0.13 0.02 0.12 -0.04 2.88 3.11 2g0uA15 ASN 64 HB3 0.06 0.10 0.18 -0.04 2.79 3.09 2g0uA15 ASN 64 HD21 0.07 -0.01 0.01 -0.04 7.03 7.07 2g0uA15 ASN 64 HD22 0.03 -0.01 -0.00 -0.04 7.74 7.71 2g0uA15 LEU 65 H 0.05 0.59 -0.04 -0.55 8.37 8.42 2g0uA15 LEU 65 HA 0.01 -0.00 0.42 -0.75 4.35 4.03 2g0uA15 LEU 65 HB2 0.03 0.08 0.17 -0.04 1.64 1.88 2g0uA15 LEU 65 HB3 0.05 0.07 0.18 -0.04 1.64 1.90 2g0uA15 LEU 65 HG 0.02 0.00 0.01 -0.04 1.64 1.64 2g0uA15 LEU 65 HD13 0.04 -0.01 -0.15 -0.04 0.93 0.76 2g0uA15 LEU 65 HD23 0.00 -0.02 0.04 -0.04 0.89 0.88 2g0uA15 TYR 66 H 0.13 0.53 -0.13 -0.55 8.29 8.27 2g0uA15 TYR 66 HA -0.03 0.01 0.41 -0.75 4.56 4.19 2g0uA15 TYR 66 HB2 -0.02 0.06 0.16 -0.04 3.06 3.21 2g0uA15 TYR 66 HB3 -0.07 0.11 0.17 -0.04 2.98 3.15 2g0uA15 TYR 66 HD2 -0.05 0.02 -0.04 -0.04 7.15 7.03 2g0uA15 TYR 66 HE2 -0.03 -0.01 -0.00 -0.04 6.85 6.77 2g0uA15 ARG 67 H 0.00 0.43 -0.17 -0.55 8.46 8.16 2g0uA15 ARG 67 HA -0.12 -0.01 0.48 -0.75 4.34 3.93 2g0uA15 ARG 67 HB2 -0.15 0.12 0.21 -0.04 1.90 2.04 2g0uA15 ARG 67 HB3 -0.12 -0.05 0.06 -0.04 1.80 1.65 2g0uA15 ARG 67 HG2 -0.12 -0.07 0.05 -0.04 1.67 1.49 2g0uA15 ARG 67 HG3 -0.16 0.08 0.11 -0.04 1.67 1.67 2g0uA15 ARG 67 HD2 -0.85 0.04 -0.05 -0.04 3.22 2.32 2g0uA15 ARG 67 HD3 -0.34 -0.04 -0.01 -0.04 3.22 2.79 2g0uA15 ASN 68 H -0.06 0.70 -0.02 -0.55 8.53 8.60 2g0uA15 ASN 68 HA -0.05 -0.01 0.47 -0.75 4.76 4.42 2g0uA15 ASN 68 HB2 -0.02 0.02 0.12 -0.04 2.88 2.96 2g0uA15 ASN 68 HB3 -0.03 0.11 0.19 -0.04 2.79 3.02 2g0uA15 ASN 68 HD21 -0.02 -0.01 0.03 -0.04 7.03 6.99 2g0uA15 ASN 68 HD22 -0.02 -0.01 -0.00 -0.04 7.74 7.67 2g0uA15 ALA 69 H -0.10 0.62 -0.14 -0.55 8.40 8.24 2g0uA15 ALA 69 HA -0.07 0.01 0.44 -0.75 4.34 3.96 2g0uA15 ALA 69 HB3 -0.12 0.03 0.13 -0.04 1.41 1.41 2g0uA15 GLN 70 H -0.26 0.58 -0.02 -0.55 8.47 8.23 2g0uA15 GLN 70 HA -0.16 -0.00 0.52 -0.75 4.36 3.96 2g0uA15 GLN 70 HB2 -0.39 0.04 0.16 -0.04 2.15 1.91 2g0uA15 GLN 70 HB3 -0.19 0.09 0.21 -0.04 2.02 2.10 2g0uA15 GLN 70 HG2 -0.10 -0.01 0.02 -0.04 2.40 2.26 2g0uA15 GLN 70 HG3 -0.09 -0.00 -0.13 -0.04 2.39 2.13 2g0uA15 GLN 70 HE21 -0.05 0.01 -0.01 -0.04 6.97 6.88 2g0uA15 GLN 70 HE22 -0.05 0.00 0.01 -0.04 7.69 7.62 2g0uA15 SER 71 H -0.10 0.65 -0.01 -0.55 8.46 8.45 2g0uA15 SER 71 HA -0.05 -0.00 0.41 -0.75 4.49 4.09 2g0uA15 SER 71 HB2 -0.05 0.10 0.13 -0.04 3.95 4.09 2g0uA15 SER 71 HB3 -0.03 -0.05 0.05 -0.04 3.93 3.86 2g0uA15 SER 72 H -0.06 0.44 -0.32 -0.55 8.46 7.98 2g0uA15 SER 72 HA -0.03 0.03 0.65 -0.75 4.49 4.38 2g0uA15 SER 72 HB2 -0.05 0.11 0.23 -0.04 3.95 4.20 2g0uA15 SER 72 HB3 -0.03 -0.08 0.07 -0.04 3.93 3.85 2g0uA15 ALA 73 H -0.06 0.67 0.07 -0.55 8.40 8.53 2g0uA15 ALA 73 HA -0.03 -0.04 0.37 -0.75 4.34 3.89 2g0uA15 ALA 73 HB3 -0.06 0.03 0.16 -0.04 1.41 1.51 2g0uA15 VAL 74 H -0.05 0.57 -0.14 -0.55 8.24 8.08 2g0uA15 VAL 74 HA -0.03 -0.00 0.40 -0.75 4.13 3.75 2g0uA15 VAL 74 HB -0.04 0.11 0.12 -0.04 2.12 2.27 2g0uA15 VAL 74 HG13 -0.02 -0.01 -0.04 -0.04 0.97 0.85 2g0uA15 VAL 74 HG23 -0.04 -0.01 0.03 -0.04 0.95 0.89 2g0uA15 LYS 75 H -0.03 0.34 -0.41 -0.55 8.42 7.77 2g0uA15 LYS 75 HA -0.02 0.09 0.78 -0.75 4.32 4.42 2g0uA15 LYS 75 HB2 -0.02 0.12 0.21 -0.04 1.87 2.14 2g0uA15 LYS 75 HB3 -0.01 -0.06 0.07 -0.04 1.79 1.74 2g0uA15 LYS 75 HG2 -0.01 -0.03 0.02 -0.04 1.46 1.39 2g0uA15 LYS 75 HG3 -0.02 0.14 0.04 -0.04 1.46 1.57 2g0uA15 LYS 75 HD2 -0.01 -0.04 0.03 -0.04 1.69 1.62 2g0uA15 LYS 75 HD3 -0.01 -0.04 0.02 -0.04 1.68 1.61 2g0uA15 LYS 75 HE2 -0.02 -0.00 0.06 -0.04 2.99 2.99 2g0uA15 LYS 75 HE3 -0.01 -0.06 0.01 -0.04 2.99 2.88 2g0uA15 SER 76 H -0.02 0.65 0.15 -0.55 8.46 8.69 2g0uA15 SER 76 HA -0.01 0.02 0.44 -0.75 4.49 4.19 2g0uA15 SER 76 HB2 -0.02 0.05 0.09 -0.04 3.95 4.03 2g0uA15 SER 76 HB3 -0.02 -0.06 0.08 -0.04 3.93 3.89 2g0uA15 MET 77 H -0.02 0.53 -0.22 -0.55 8.47 8.22 2g0uA15 MET 77 HA -0.01 -0.01 0.33 -0.75 4.52 4.08 2g0uA15 MET 77 HB2 -0.01 -0.06 0.07 -0.04 2.15 2.11 2g0uA15 MET 77 HB3 -0.02 0.15 0.11 -0.04 2.03 2.24 2g0uA15 MET 77 HG2 -0.02 0.02 0.05 -0.04 2.63 2.64 2g0uA15 MET 77 HG3 -0.01 0.07 -0.10 -0.04 2.56 2.47 2g0uA15 MET 77 HE3 -0.01 0.01 0.04 -0.04 2.10 2.10 2g0uA15 LYS 78 H -0.01 0.34 -0.36 -0.55 8.42 7.84 2g0uA15 LYS 78 HA -0.01 0.02 0.45 -0.75 4.32 4.03 2g0uA15 LYS 78 HB2 -0.01 -0.02 0.09 -0.04 1.87 1.89 2g0uA15 LYS 78 HB3 -0.01 0.04 0.10 -0.04 1.79 1.88 2g0uA15 LYS 78 HG2 -0.01 0.15 0.09 -0.04 1.46 1.65 2g0uA15 LYS 78 HG3 -0.01 -0.04 -0.13 -0.04 1.46 1.24 2g0uA15 LYS 78 HD2 -0.01 -0.06 0.02 -0.04 1.69 1.60 2g0uA15 LYS 78 HD3 -0.01 0.03 0.08 -0.04 1.68 1.75 2g0uA15 LYS 78 HE2 -0.01 -0.05 0.03 -0.04 2.99 2.93 2g0uA15 LYS 78 HE3 -0.01 0.16 0.05 -0.04 2.99 3.15 2g0uA15 ASP 79 H -0.01 0.50 -0.17 -0.55 8.40 8.18 2g0uA15 ASP 79 HA -0.01 0.05 0.52 -0.75 4.63 4.44 2g0uA15 ASP 79 HB2 -0.01 -0.01 0.14 -0.04 2.71 2.78 2g0uA15 ASP 79 HB3 -0.01 0.13 0.13 -0.04 2.70 2.91 2g0uA15 ILE 80 H -0.01 0.27 -0.22 -0.55 8.25 7.75 2g0uA15 ILE 80 HA -0.00 0.07 0.51 -0.75 4.18 4.01 2g0uA15 ILE 80 HB -0.01 0.16 0.15 -0.04 1.89 2.14 2g0uA15 ILE 80 HG12 -0.01 0.06 0.03 -0.04 1.49 1.53 2g0uA15 ILE 80 HG13 -0.01 -0.02 0.02 -0.04 1.21 1.16 2g0uA15 ILE 80 HG23 -0.00 -0.01 -0.01 -0.04 0.93 0.86 2g0uA15 ILE 80 HD13 -0.01 -0.01 -0.06 -0.04 0.88 0.76 2g0uA15 ASP 81 H -0.00 0.33 -0.09 -0.55 8.40 8.09 2g0uA15 ASP 81 HA 0.00 0.05 0.48 -0.75 4.63 4.40 2g0uA15 ASP 81 HB2 -0.00 0.01 0.12 -0.04 2.71 2.80 2g0uA15 ASP 81 HB3 -0.00 0.11 0.16 -0.04 2.70 2.93 2g0uA15 SER 82 H -0.00 0.40 -0.26 -0.55 8.46 8.05 2g0uA15 SER 82 HA -0.00 -0.00 0.34 -0.75 4.49 4.07 2g0uA15 SER 82 HB2 -0.00 0.17 0.13 -0.04 3.95 4.20 2g0uA15 SER 82 HB3 -0.00 -0.06 0.10 -0.04 3.93 3.93 2g0uA15 SER 83 H 0.00 0.32 -0.58 -0.55 8.46 7.66 2g0uA15 SER 83 HA 0.01 0.03 0.40 -0.75 4.49 4.17 2g0uA15 SER 83 HB2 0.00 0.13 0.06 -0.04 3.95 4.11 2g0uA15 SER 83 HB3 0.01 -0.07 0.10 -0.04 3.93 3.93 2g0uA15 ILE 84 H 0.01 0.44 -0.36 -0.55 8.25 7.79 2g0uA15 ILE 84 HA 0.02 0.03 0.48 -0.75 4.18 3.95 2g0uA15 ILE 84 HB 0.01 0.08 0.16 -0.04 1.89 2.09 2g0uA15 ILE 84 HG12 0.02 -0.02 0.04 -0.04 1.49 1.49 2g0uA15 ILE 84 HG13 0.03 -0.01 0.06 -0.04 1.21 1.25 2g0uA15 ILE 84 HG23 0.01 -0.00 -0.04 -0.04 0.93 0.85 2g0uA15 ILE 84 HD13 0.02 -0.01 0.08 -0.04 0.88 0.93 2g0uA15 LEU 85 H 0.02 0.39 -0.37 -0.55 8.37 7.86 2g0uA15 LEU 85 HA 0.04 0.06 0.31 -0.75 4.35 4.01 2g0uA15 LEU 85 HB2 0.01 0.11 0.08 -0.04 1.64 1.80 2g0uA15 LEU 85 HB3 0.00 -0.05 0.14 -0.04 1.64 1.68 2g0uA15 LEU 85 HG 0.00 0.04 0.07 -0.04 1.64 1.70 2g0uA15 LEU 85 HD13 -0.01 -0.01 0.05 -0.04 0.93 0.91 2g0uA15 LEU 85 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.78 2g0uA15 GLU 86 H 0.05 0.30 -0.74 -0.55 8.60 7.65 2g0uA15 GLU 86 HA 0.05 0.01 0.37 -0.75 4.29 3.97 2g0uA15 GLU 86 HB2 0.04 0.12 0.11 -0.04 2.09 2.32 2g0uA15 GLU 86 HB3 0.06 0.00 0.08 -0.04 1.99 2.10 2g0uA15 GLU 86 HG2 0.03 -0.03 0.01 -0.04 2.34 2.30 2g0uA15 GLU 86 HG3 0.06 -0.03 -0.10 -0.04 2.34 2.23 2g0uA15 HIS 87 H 0.15 0.27 -0.11 -0.55 8.41 8.18 2g0uA15 HIS 87 HA 0.09 0.11 0.64 -0.75 4.63 4.72 2g0uA15 HIS 87 HB2 0.05 0.08 -0.22 -0.04 3.26 3.13 2g0uA15 HIS 87 HB3 0.07 -0.01 -0.06 -0.04 3.20 3.15 2g0uA15 HIS 87 HD2 0.21 -0.00 -0.20 -0.04 6.97 6.93 2g0uA15 HIS 87 HE1 -0.02 -0.00 -0.03 -0.04 7.75 7.65 2g0uA15 HIS 88 H -0.56 0.23 0.12 -0.55 8.41 7.66 2g0uA15 HIS 88 HA 0.00 0.08 0.53 -0.75 4.63 4.49 2g0uA15 HIS 88 HB2 -0.06 0.13 -0.08 -0.04 3.26 3.22 2g0uA15 HIS 88 HB3 -0.12 -0.02 0.02 -0.04 3.20 3.04 2g0uA15 HIS 88 HD2 -0.09 0.06 0.06 -0.04 6.97 6.96 2g0uA15 HIS 88 HE1 -0.16 -0.04 -0.08 -0.04 7.75 7.43 2g0uA15 HIS 89 H -1.17 0.25 0.16 -0.55 8.41 7.12 2g0uA15 HIS 89 HA -0.33 0.18 0.52 -0.75 4.63 4.24 2g0uA15 HIS 89 HB2 -0.12 0.15 -0.16 -0.04 3.26 3.10 2g0uA15 HIS 89 HB3 0.06 -0.02 -0.01 -0.04 3.20 3.19 2g0uA15 HIS 89 HD2 -0.02 0.10 0.13 -0.04 6.97 7.14 2g0uA15 HIS 89 HE1 0.02 0.05 0.03 -0.04 7.75 7.80 2g0uA15 HIS 90 H -1.42 0.20 0.14 -0.55 8.41 6.78 2g0uA15 HIS 90 HA -0.33 0.09 0.33 -0.75 4.63 3.96 2g0uA15 HIS 90 HB2 -0.68 -0.00 0.15 -0.04 3.26 2.69 2g0uA15 HIS 90 HB3 -0.32 0.03 0.04 -0.04 3.20 2.91 2g0uA15 HIS 90 HD2 -0.15 -0.00 0.03 -0.04 6.97 6.80 2g0uA15 HIS 90 HE1 -0.04 0.01 0.02 -0.04 7.75 7.69 2g0uA15 HIS 91 H -0.23 -0.02 -0.67 -0.55 8.41 6.95 2g0uA15 HIS 91 HA 0.06 0.05 0.46 -0.75 4.63 4.45 2g0uA15 HIS 91 HB2 0.06 0.05 0.03 -0.04 3.26 3.36 2g0uA15 HIS 91 HB3 0.10 -0.05 0.03 -0.04 3.20 3.23 2g0uA15 HIS 91 HD2 0.22 -0.03 -0.07 -0.04 6.97 7.05 2g0uA15 HIS 91 HE1 -0.02 0.10 0.02 -0.04 7.75 7.81 2g0uA15 HIS 92 H -0.38 0.26 -0.28 -0.55 8.41 7.46 2g0uA15 HIS 92 HA -0.10 0.04 0.14 -0.75 4.63 3.96 2g0uA15 HIS 92 HB2 -0.16 0.02 -0.09 -0.04 3.26 2.99 2g0uA15 HIS 92 HB3 -0.04 0.10 -0.01 -0.04 3.20 3.21 2g0uA15 HIS 92 HD2 -0.08 -0.01 -0.01 -0.04 6.97 6.83 2g0uA15 HIS 92 HE1 0.01 -0.01 0.01 -0.04 7.75 7.72