============================================================================= 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 65.802 -10.719 11.719 -99.200 -91.000 TRP 14 1.040 58.973 -6.943 9.195 -99.200 -91.000 TRP6 14 1.020 56.623 -6.472 9.286 -99.200 -91.000 TYR 17 0.840 63.986 0.731 6.619 -99.200 -91.000 PHE 25 1.000 52.601 3.950 16.287 -99.200 -91.000 TYR 56 0.840 50.522 -19.416 4.479 -99.200 -91.000 TYR 63 0.840 49.657 -11.110 8.934 -99.200 -91.000 TYR 66 0.840 43.246 -7.984 14.814 -99.200 -91.000 HIS 87 0.900 56.829 25.113 -3.653 -99.200 -91.000 HIS 88 0.900 50.553 20.688 -3.923 -99.200 -91.000 HIS 89 0.900 52.962 16.326 -11.517 -99.200 -91.000 HIS 90 0.900 51.127 21.271 -12.549 -99.200 -91.000 HIS 91 0.900 48.010 12.142 -8.797 -99.200 -91.000 HIS 92 0.900 46.138 18.390 -3.604 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2g0uA19 MET 1 HA 0.01 -0.07 0.23 -0.75 4.52 3.93 2g0uA19 MET 1 HB2 -0.01 -0.01 0.04 -0.04 2.15 2.13 2g0uA19 MET 1 HB3 -0.00 -0.03 0.03 -0.04 2.03 1.98 2g0uA19 MET 1 HG2 0.00 -0.02 -0.27 -0.04 2.63 2.30 2g0uA19 MET 1 HG3 -0.00 0.02 -0.02 -0.04 2.56 2.51 2g0uA19 MET 1 HE3 -0.04 0.00 -0.05 -0.04 2.10 1.97 2g0uA19 SER 2 H 0.02 0.22 0.14 -0.55 8.46 8.29 2g0uA19 SER 2 HA 0.04 0.06 0.46 -0.75 4.49 4.30 2g0uA19 SER 2 HB2 0.03 0.12 -0.07 -0.04 3.95 3.99 2g0uA19 SER 2 HB3 0.02 -0.04 -0.01 -0.04 3.93 3.86 2g0uA19 ASN 3 H 0.05 0.27 0.16 -0.55 8.53 8.46 2g0uA19 ASN 3 HA 0.05 0.10 0.47 -0.75 4.76 4.62 2g0uA19 ASN 3 HB2 0.14 0.08 0.12 -0.04 2.88 3.18 2g0uA19 ASN 3 HB3 0.07 0.04 -0.05 -0.04 2.79 2.82 2g0uA19 ASN 3 HD21 0.16 0.50 -0.27 -0.04 7.03 7.39 2g0uA19 ASN 3 HD22 0.10 0.32 0.00 -0.04 7.74 8.12 2g0uA19 PRO 4 HA 0.00 0.10 0.65 -0.51 4.44 4.68 2g0uA19 PRO 4 HB2 -0.01 0.11 0.07 -0.04 2.28 2.40 2g0uA19 PRO 4 HB3 -0.01 -0.02 0.10 -0.04 2.02 2.04 2g0uA19 PRO 4 HG2 -0.02 0.09 0.03 -0.04 2.03 2.08 2g0uA19 PRO 4 HG3 -0.01 0.01 0.06 -0.04 2.03 2.05 2g0uA19 PRO 4 HD2 0.05 0.09 0.23 -0.04 3.68 4.00 2g0uA19 PRO 4 HD3 0.02 0.11 0.14 -0.04 3.65 3.88 2g0uA19 PRO 5 HA 0.03 0.02 0.40 -0.51 4.44 4.38 2g0uA19 PRO 5 HB2 0.09 0.02 -0.12 -0.04 2.28 2.23 2g0uA19 PRO 5 HB3 0.07 -0.02 0.05 -0.04 2.02 2.08 2g0uA19 PRO 5 HG2 0.02 0.04 0.02 -0.04 2.03 2.07 2g0uA19 PRO 5 HG3 -0.00 0.03 0.03 -0.04 2.03 2.05 2g0uA19 PRO 5 HD2 -0.00 0.09 0.17 -0.04 3.68 3.90 2g0uA19 PRO 5 HD3 -0.00 0.18 0.18 -0.04 3.65 3.96 2g0uA19 THR 6 H 0.16 0.13 0.12 -0.55 8.28 8.14 2g0uA19 THR 6 HA -0.05 0.20 0.67 -0.75 4.39 4.45 2g0uA19 THR 6 HB -0.14 0.04 0.09 -0.04 4.32 4.27 2g0uA19 THR 6 HG23 -0.83 0.03 -0.16 -0.04 1.22 0.21 2g0uA19 PRO 7 HA 0.03 0.04 0.29 -0.51 4.44 4.29 2g0uA19 PRO 7 HB2 -0.01 -0.03 0.01 -0.04 2.28 2.22 2g0uA19 PRO 7 HB3 -0.01 0.06 0.01 -0.04 2.02 2.04 2g0uA19 PRO 7 HG2 -0.02 0.06 0.05 -0.04 2.03 2.09 2g0uA19 PRO 7 HG3 -0.01 0.07 0.05 -0.04 2.03 2.10 2g0uA19 PRO 7 HD2 -0.04 0.10 0.17 -0.04 3.68 3.87 2g0uA19 PRO 7 HD3 -0.04 0.21 0.18 -0.04 3.65 3.96 2g0uA19 LEU 8 H -0.07 0.17 0.08 -0.55 8.37 8.00 2g0uA19 LEU 8 HA -0.47 0.09 0.46 -0.75 4.35 3.67 2g0uA19 LEU 8 HB2 -0.43 0.04 0.08 -0.04 1.64 1.30 2g0uA19 LEU 8 HB3 -0.20 0.03 0.14 -0.04 1.64 1.57 2g0uA19 LEU 8 HG -0.38 -0.04 -0.11 -0.04 1.64 1.07 2g0uA19 LEU 8 HD13 -1.56 0.02 -0.12 -0.04 0.93 -0.77 2g0uA19 LEU 8 HD23 -0.20 0.01 -0.03 -0.04 0.89 0.63 2g0uA19 LEU 9 H -0.08 0.58 -0.10 -0.55 8.37 8.22 2g0uA19 LEU 9 HA -0.05 0.09 0.48 -0.75 4.35 4.12 2g0uA19 LEU 9 HB2 -0.01 -0.05 0.08 -0.04 1.64 1.62 2g0uA19 LEU 9 HB3 -0.01 0.02 0.04 -0.04 1.64 1.65 2g0uA19 LEU 9 HG -0.01 0.04 -0.07 -0.04 1.64 1.56 2g0uA19 LEU 9 HD13 0.01 0.00 -0.01 -0.04 0.93 0.90 2g0uA19 LEU 9 HD23 -0.01 0.01 -0.04 -0.04 0.89 0.80 2g0uA19 ALA 10 H -0.14 0.17 -0.07 -0.55 8.40 7.81 2g0uA19 ALA 10 HA -0.09 0.21 0.30 -0.75 4.34 4.00 2g0uA19 ALA 10 HB3 0.02 0.03 0.05 -0.04 1.41 1.47 2g0uA19 ASP 11 H -0.06 0.26 0.10 -0.55 8.40 8.15 2g0uA19 ASP 11 HA -0.30 0.10 0.28 -0.75 4.63 3.96 2g0uA19 ASP 11 HB2 0.04 0.02 0.08 -0.04 2.71 2.80 2g0uA19 ASP 11 HB3 0.10 0.05 0.09 -0.04 2.70 2.89 2g0uA19 TYR 12 H 0.16 -0.05 -0.54 -0.55 8.29 7.30 2g0uA19 TYR 12 HA 0.31 0.20 0.76 -0.75 4.56 5.07 2g0uA19 TYR 12 HB2 0.10 0.05 -0.14 -0.04 3.06 3.03 2g0uA19 TYR 12 HB3 0.08 -0.00 -0.03 -0.04 2.98 2.99 2g0uA19 TYR 12 HD2 0.09 0.02 -0.06 -0.04 7.15 7.15 2g0uA19 TYR 12 HE2 0.05 0.03 -0.02 -0.04 6.85 6.86 2g0uA19 GLU 13 H 0.12 0.08 -0.06 -0.55 8.60 8.19 2g0uA19 GLU 13 HA 0.06 0.12 0.31 -0.75 4.29 4.03 2g0uA19 GLU 13 HB2 0.07 -0.00 0.07 -0.04 2.09 2.18 2g0uA19 GLU 13 HB3 0.04 -0.04 0.15 -0.04 1.99 2.10 2g0uA19 GLU 13 HG2 0.05 0.02 -0.01 -0.04 2.34 2.35 2g0uA19 GLU 13 HG3 0.09 0.04 -0.08 -0.04 2.34 2.34 2g0uA19 TRP 14 H 0.34 0.18 -0.16 -0.55 7.97 7.78 2g0uA19 TRP 14 HA 0.08 0.12 0.40 -0.75 4.62 4.46 2g0uA19 TRP 14 HB2 0.04 -0.04 0.07 -0.04 3.23 3.26 2g0uA19 TRP 14 HB3 0.03 0.16 -0.05 -0.04 3.23 3.33 2g0uA19 TRP 14 HD1 -0.00 -0.16 -0.40 -0.04 7.22 6.62 2g0uA19 TRP 14 HE1 0.07 0.37 -0.07 -0.04 10.20 10.53 2g0uA19 TRP 14 HE3 0.03 0.19 -0.02 -0.04 7.59 7.76 2g0uA19 TRP 14 HZ2 0.09 0.01 -0.03 -0.04 7.44 7.47 2g0uA19 TRP 14 HZ3 0.05 0.02 -0.05 -0.04 7.13 7.11 2g0uA19 TRP 14 HH2 0.10 -0.00 -0.04 -0.04 7.19 7.20 2g0uA19 SER 15 H 0.13 0.45 -0.61 -0.55 8.46 7.89 2g0uA19 SER 15 HA -0.21 -0.04 0.23 -0.75 4.49 3.71 2g0uA19 SER 15 HB2 -0.20 -0.01 0.07 -0.04 3.95 3.77 2g0uA19 SER 15 HB3 -0.22 0.02 0.11 -0.04 3.93 3.80 2g0uA19 GLY 16 H -0.02 0.25 -0.32 -0.55 8.43 7.79 2g0uA19 GLY 16 HA2 -0.17 0.07 0.38 -0.51 4.01 3.77 2g0uA19 GLY 16 HA3 -0.18 0.07 0.27 -0.51 4.01 3.65 2g0uA19 TYR 17 H 0.11 0.34 -0.28 -0.55 8.29 7.90 2g0uA19 TYR 17 HA -0.04 0.19 0.72 -0.75 4.56 4.68 2g0uA19 TYR 17 HB2 -0.00 -0.03 0.06 -0.04 3.06 3.05 2g0uA19 TYR 17 HB3 -0.02 0.21 0.00 -0.04 2.98 3.13 2g0uA19 TYR 17 HD2 0.01 0.01 -0.05 -0.04 7.15 7.09 2g0uA19 TYR 17 HE2 0.01 -0.00 -0.04 -0.04 6.85 6.78 2g0uA19 LEU 18 H -0.09 0.42 0.11 -0.55 8.37 8.25 2g0uA19 LEU 18 HA -0.17 0.02 0.64 -0.75 4.35 4.09 2g0uA19 LEU 18 HB2 -0.60 0.05 -0.06 -0.04 1.64 0.99 2g0uA19 LEU 18 HB3 -0.49 -0.02 -0.07 -0.04 1.64 1.02 2g0uA19 LEU 18 HG -2.06 0.02 -0.10 -0.04 1.64 -0.54 2g0uA19 LEU 18 HD13 -0.46 -0.00 -0.14 -0.04 0.93 0.28 2g0uA19 LEU 18 HD23 -0.28 0.06 -0.04 -0.04 0.89 0.59 2g0uA19 THR 19 H -0.13 0.36 -0.21 -0.55 8.28 7.75 2g0uA19 THR 19 HA -0.09 0.08 0.33 -0.75 4.39 3.95 2g0uA19 THR 19 HB -0.11 0.19 -0.06 -0.04 4.32 4.30 2g0uA19 THR 19 HG23 -0.08 0.01 -0.21 -0.04 1.22 0.91 2g0uA19 GLY 20 H -0.07 0.00 -0.19 -0.55 8.43 7.63 2g0uA19 GLY 20 HA2 -0.07 0.09 0.58 -0.51 4.01 4.10 2g0uA19 GLY 20 HA3 -0.06 0.06 0.26 -0.51 4.01 3.77 2g0uA19 ILE 21 H -0.04 0.12 0.06 -0.55 8.25 7.84 2g0uA19 ILE 21 HA -0.01 0.12 0.45 -0.75 4.18 3.98 2g0uA19 ILE 21 HB 0.02 0.04 0.11 -0.04 1.89 2.02 2g0uA19 ILE 21 HG12 -0.02 -0.09 0.02 -0.04 1.49 1.36 2g0uA19 ILE 21 HG13 0.01 0.01 -0.12 -0.04 1.21 1.07 2g0uA19 ILE 21 HG23 0.09 -0.01 -0.01 -0.04 0.93 0.96 2g0uA19 ILE 21 HD13 -0.00 0.04 -0.06 -0.04 0.88 0.82 2g0uA19 GLY 22 H -0.02 0.12 -0.05 -0.55 8.43 7.93 2g0uA19 GLY 22 HA2 0.12 0.14 0.31 -0.51 4.01 4.07 2g0uA19 GLY 22 HA3 -0.05 0.03 0.33 -0.51 4.01 3.80 2g0uA19 ARG 23 H -0.11 0.60 0.00 -0.55 8.46 8.40 2g0uA19 ARG 23 HA -0.10 -0.01 0.34 -0.75 4.34 3.82 2g0uA19 ARG 23 HB2 -0.08 -0.08 0.00 -0.04 1.90 1.70 2g0uA19 ARG 23 HB3 -0.14 0.01 -0.05 -0.04 1.80 1.57 2g0uA19 ARG 23 HG2 -0.09 0.05 -0.16 -0.04 1.67 1.43 2g0uA19 ARG 23 HG3 -0.09 0.02 -0.22 -0.04 1.67 1.34 2g0uA19 ARG 23 HD2 -0.07 -0.02 -0.18 -0.04 3.22 2.90 2g0uA19 ARG 23 HD3 -0.06 0.12 -0.04 -0.04 3.22 3.19 2g0uA19 ALA 24 H -0.13 0.36 -0.59 -0.55 8.40 7.50 2g0uA19 ALA 24 HA -0.17 -0.01 0.38 -0.75 4.34 3.79 2g0uA19 ALA 24 HB3 -0.34 0.08 0.13 -0.04 1.41 1.24 2g0uA19 PHE 25 H -0.01 0.36 -0.37 -0.55 8.34 7.77 2g0uA19 PHE 25 HA -0.01 0.16 0.79 -0.75 4.62 4.81 2g0uA19 PHE 25 HB2 -0.02 0.07 0.08 -0.04 3.15 3.25 2g0uA19 PHE 25 HB3 -0.00 -0.03 0.19 -0.04 3.06 3.17 2g0uA19 PHE 25 HD2 -0.02 0.05 0.06 -0.04 7.28 7.34 2g0uA19 PHE 25 HE2 -0.01 0.03 0.02 -0.04 7.38 7.38 2g0uA19 PHE 25 HZ -0.01 -0.00 0.01 -0.04 7.32 7.27 2g0uA19 ASP 26 H 0.00 0.35 -0.20 -0.55 8.40 8.01 2g0uA19 ASP 26 HA 0.06 0.13 0.74 -0.75 4.63 4.80 2g0uA19 ASP 26 HB2 0.05 0.10 -0.24 -0.04 2.71 2.58 2g0uA19 ASP 26 HB3 -0.01 0.11 0.05 -0.04 2.70 2.81 2g0uA19 ASP 27 H -0.03 0.33 0.19 -0.55 8.40 8.34 2g0uA19 ASP 27 HA -0.01 0.03 0.28 -0.75 4.63 4.17 2g0uA19 ASP 27 HB2 -0.05 0.14 0.11 -0.04 2.71 2.87 2g0uA19 ASP 27 HB3 -0.04 0.03 0.06 -0.04 2.70 2.72 2g0uA19 GLY 28 H 0.00 0.12 -0.40 -0.55 8.43 7.61 2g0uA19 GLY 28 HA2 -0.00 0.17 0.73 -0.51 4.01 4.40 2g0uA19 GLY 28 HA3 0.00 0.06 0.28 -0.51 4.01 3.85 2g0uA19 VAL 29 H 0.01 0.47 -0.07 -0.55 8.24 8.10 2g0uA19 VAL 29 HA -0.07 0.15 0.81 -0.75 4.13 4.26 2g0uA19 VAL 29 HB 0.02 0.06 0.07 -0.04 2.12 2.22 2g0uA19 VAL 29 HG13 -0.21 -0.01 0.11 -0.04 0.97 0.82 2g0uA19 VAL 29 HG23 0.05 0.02 -0.16 -0.04 0.95 0.82 2g0uA19 LYS 30 H 0.03 0.52 0.21 -0.55 8.42 8.62 2g0uA19 LYS 30 HA 0.11 0.02 0.46 -0.75 4.32 4.16 2g0uA19 LYS 30 HB2 0.08 -0.01 0.07 -0.04 1.87 1.98 2g0uA19 LYS 30 HB3 0.05 0.07 0.07 -0.04 1.79 1.95 2g0uA19 LYS 30 HG2 0.02 0.04 0.00 -0.04 1.46 1.48 2g0uA19 LYS 30 HG3 0.03 -0.01 -0.14 -0.04 1.46 1.29 2g0uA19 LYS 30 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.63 2g0uA19 LYS 30 HD3 0.01 0.12 0.05 -0.04 1.68 1.82 2g0uA19 LYS 30 HE2 0.04 -0.02 -0.06 -0.04 2.99 2.91 2g0uA19 LYS 30 HE3 0.05 -0.04 -0.03 -0.04 2.99 2.93 2g0uA19 ASP 31 H 0.01 0.14 -0.58 -0.55 8.40 7.43 2g0uA19 ASP 31 HA 0.02 0.06 0.41 -0.75 4.63 4.36 2g0uA19 ASP 31 HB2 -0.00 0.06 -0.01 -0.04 2.71 2.72 2g0uA19 ASP 31 HB3 -0.02 0.05 -0.03 -0.04 2.70 2.66 2g0uA19 LEU 32 H -0.01 0.56 -0.15 -0.55 8.37 8.22 2g0uA19 LEU 32 HA 0.01 0.05 0.40 -0.75 4.35 4.06 2g0uA19 LEU 32 HB2 -0.13 0.07 0.19 -0.04 1.64 1.72 2g0uA19 LEU 32 HB3 0.07 0.04 0.10 -0.04 1.64 1.81 2g0uA19 LEU 32 HG -0.08 0.00 0.03 -0.04 1.64 1.55 2g0uA19 LEU 32 HD13 -0.23 0.02 -0.05 -0.04 0.93 0.63 2g0uA19 LEU 32 HD23 0.13 -0.03 -0.01 -0.04 0.89 0.95 2g0uA19 ASN 33 H 0.13 0.23 -0.16 -0.55 8.53 8.18 2g0uA19 ASN 33 HA -0.04 0.04 0.54 -0.75 4.76 4.54 2g0uA19 ASN 33 HB2 0.37 0.00 0.11 -0.04 2.88 3.32 2g0uA19 ASN 33 HB3 0.19 0.16 0.17 -0.04 2.79 3.26 2g0uA19 ASN 33 HD21 0.07 0.01 0.04 -0.04 7.03 7.11 2g0uA19 ASN 33 HD22 -0.01 -0.03 0.01 -0.04 7.74 7.67 2g0uA19 LYS 34 H 0.05 0.48 -0.22 -0.55 8.42 8.18 2g0uA19 LYS 34 HA 0.03 0.01 0.49 -0.75 4.32 4.09 2g0uA19 LYS 34 HB2 0.04 0.03 0.08 -0.04 1.87 1.98 2g0uA19 LYS 34 HB3 0.03 0.12 0.17 -0.04 1.79 2.06 2g0uA19 LYS 34 HG2 0.02 0.01 -0.01 -0.04 1.46 1.45 2g0uA19 LYS 34 HG3 0.02 -0.00 -0.09 -0.04 1.46 1.34 2g0uA19 LYS 34 HD2 0.02 -0.08 0.08 -0.04 1.69 1.67 2g0uA19 LYS 34 HD3 0.03 0.02 0.00 -0.04 1.68 1.69 2g0uA19 LYS 34 HE2 0.02 0.02 -0.02 -0.04 2.99 2.97 2g0uA19 LYS 34 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 2g0uA19 GLN 35 H 0.01 0.57 -0.05 -0.55 8.47 8.46 2g0uA19 GLN 35 HA 0.01 0.02 0.50 -0.75 4.36 4.13 2g0uA19 GLN 35 HB2 0.01 0.14 0.20 -0.04 2.15 2.45 2g0uA19 GLN 35 HB3 0.01 -0.04 0.04 -0.04 2.02 1.99 2g0uA19 GLN 35 HG2 0.01 -0.03 0.04 -0.04 2.40 2.38 2g0uA19 GLN 35 HG3 0.00 0.16 0.05 -0.04 2.39 2.57 2g0uA19 GLN 35 HE21 -0.01 -0.02 -0.17 -0.04 6.97 6.74 2g0uA19 GLN 35 HE22 -0.01 0.00 -0.05 -0.04 7.69 7.59 2g0uA19 LEU 36 H -0.05 0.54 -0.19 -0.55 8.37 8.12 2g0uA19 LEU 36 HA -0.05 0.01 0.47 -0.75 4.35 4.03 2g0uA19 LEU 36 HB2 -0.24 0.07 0.08 -0.04 1.64 1.51 2g0uA19 LEU 36 HB3 -0.34 0.10 0.17 -0.04 1.64 1.53 2g0uA19 LEU 36 HG -0.25 -0.03 -0.07 -0.04 1.64 1.25 2g0uA19 LEU 36 HD13 -0.27 -0.03 -0.01 -0.04 0.93 0.58 2g0uA19 LEU 36 HD23 -0.90 0.00 -0.02 -0.04 0.89 -0.08 2g0uA19 GLN 37 H -0.04 0.66 -0.04 -0.55 8.47 8.50 2g0uA19 GLN 37 HA -0.00 0.01 0.52 -0.75 4.36 4.14 2g0uA19 GLN 37 HB2 -0.01 0.05 0.12 -0.04 2.15 2.27 2g0uA19 GLN 37 HB3 0.01 0.08 0.16 -0.04 2.02 2.23 2g0uA19 GLN 37 HG2 0.00 -0.05 0.06 -0.04 2.40 2.37 2g0uA19 GLN 37 HG3 0.02 -0.02 -0.00 -0.04 2.39 2.35 2g0uA19 GLN 37 HE21 -0.01 -0.02 -0.04 -0.04 6.97 6.86 2g0uA19 GLN 37 HE22 -0.00 0.02 -0.08 -0.04 7.69 7.58 2g0uA19 ASP 38 H 0.00 0.57 -0.21 -0.55 8.40 8.22 2g0uA19 ASP 38 HA 0.00 0.02 0.54 -0.75 4.63 4.43 2g0uA19 ASP 38 HB2 0.01 0.05 0.13 -0.04 2.71 2.86 2g0uA19 ASP 38 HB3 0.01 0.15 0.20 -0.04 2.70 3.02 2g0uA19 ALA 39 H 0.03 0.51 -0.16 -0.55 8.40 8.23 2g0uA19 ALA 39 HA 0.04 0.00 0.52 -0.75 4.34 4.14 2g0uA19 ALA 39 HB3 0.13 0.04 0.08 -0.04 1.41 1.62 2g0uA19 GLN 40 H 0.09 0.65 -0.07 -0.55 8.47 8.59 2g0uA19 GLN 40 HA -0.17 0.02 0.39 -0.75 4.36 3.85 2g0uA19 GLN 40 HB2 0.16 0.11 0.15 -0.04 2.15 2.53 2g0uA19 GLN 40 HB3 0.02 0.10 0.15 -0.04 2.02 2.24 2g0uA19 GLN 40 HG2 -0.03 -0.01 -0.01 -0.04 2.40 2.31 2g0uA19 GLN 40 HG3 -0.02 -0.00 0.06 -0.04 2.39 2.39 2g0uA19 GLN 40 HE21 -0.00 0.04 0.01 -0.04 6.97 6.97 2g0uA19 GLN 40 HE22 -0.02 -0.09 0.01 -0.04 7.69 7.54 2g0uA19 ALA 41 H -0.01 0.42 -0.37 -0.55 8.40 7.90 2g0uA19 ALA 41 HA -0.04 0.05 0.79 -0.75 4.34 4.38 2g0uA19 ALA 41 HB3 -0.01 0.02 0.12 -0.04 1.41 1.49 2g0uA19 ASN 42 H -0.02 0.54 -0.00 -0.55 8.53 8.50 2g0uA19 ASN 42 HA -0.02 0.04 0.58 -0.75 4.76 4.60 2g0uA19 ASN 42 HB2 -0.01 0.03 0.16 -0.04 2.88 3.02 2g0uA19 ASN 42 HB3 -0.01 0.10 0.20 -0.04 2.79 3.04 2g0uA19 ASN 42 HD21 0.00 0.04 -0.02 -0.04 7.03 7.01 2g0uA19 ASN 42 HD22 -0.00 -0.07 -0.06 -0.04 7.74 7.56 2g0uA19 LEU 43 H -0.08 0.61 -0.15 -0.55 8.37 8.21 2g0uA19 LEU 43 HA -0.11 0.10 0.39 -0.75 4.35 3.98 2g0uA19 LEU 43 HB2 -0.26 0.11 0.01 -0.04 1.64 1.47 2g0uA19 LEU 43 HB3 -0.30 0.08 0.04 -0.04 1.64 1.42 2g0uA19 LEU 43 HG -0.23 0.00 -0.00 -0.04 1.64 1.37 2g0uA19 LEU 43 HD13 -0.15 0.02 -0.31 -0.04 0.93 0.46 2g0uA19 LEU 43 HD23 -0.79 -0.00 -0.01 -0.04 0.89 0.04 2g0uA19 THR 44 H -0.08 0.25 -0.38 -0.55 8.28 7.53 2g0uA19 THR 44 HA -0.07 0.00 0.34 -0.75 4.39 3.91 2g0uA19 THR 44 HB -0.04 0.02 0.24 -0.04 4.32 4.50 2g0uA19 THR 44 HG23 -0.03 -0.02 -0.05 -0.04 1.22 1.07 2g0uA19 LYS 45 H -0.04 0.51 -0.31 -0.55 8.42 8.02 2g0uA19 LYS 45 HA -0.03 -0.01 0.48 -0.75 4.32 4.01 2g0uA19 LYS 45 HB2 -0.03 0.16 0.16 -0.04 1.87 2.12 2g0uA19 LYS 45 HB3 -0.02 -0.08 0.06 -0.04 1.79 1.70 2g0uA19 LYS 45 HG2 -0.02 -0.05 0.05 -0.04 1.46 1.40 2g0uA19 LYS 45 HG3 -0.02 0.12 0.06 -0.04 1.46 1.58 2g0uA19 LYS 45 HD2 -0.02 -0.01 -0.00 -0.04 1.69 1.62 2g0uA19 LYS 45 HD3 -0.01 -0.04 0.02 -0.04 1.68 1.60 2g0uA19 LYS 45 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.92 2g0uA19 LYS 45 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.90 2g0uA19 ASN 46 H -0.05 0.32 -0.45 -0.55 8.53 7.80 2g0uA19 ASN 46 HA -0.03 0.12 0.46 -0.75 4.76 4.55 2g0uA19 ASN 46 HB2 -0.02 0.13 -0.07 -0.04 2.88 2.87 2g0uA19 ASN 46 HB3 -0.03 -0.08 0.16 -0.04 2.79 2.80 2g0uA19 ASN 46 HD21 -0.02 0.01 0.04 -0.04 7.03 7.02 2g0uA19 ASN 46 HD22 -0.02 -0.01 0.01 -0.04 7.74 7.69 2g0uA19 PRO 47 HA -0.11 0.16 0.31 -0.51 4.44 4.29 2g0uA19 PRO 47 HB2 -0.05 -0.07 0.05 -0.04 2.28 2.18 2g0uA19 PRO 47 HB3 -0.07 -0.01 0.10 -0.04 2.02 2.00 2g0uA19 PRO 47 HG2 -0.04 -0.03 0.08 -0.04 2.03 2.00 2g0uA19 PRO 47 HG3 -0.06 0.07 0.09 -0.04 2.03 2.09 2g0uA19 PRO 47 HD2 -0.04 0.02 0.13 -0.04 3.68 3.75 2g0uA19 PRO 47 HD3 -0.05 0.40 -0.11 -0.04 3.65 3.85 2g0uA19 SER 48 H -0.04 0.08 -0.26 -0.55 8.46 7.69 2g0uA19 SER 48 HA -0.05 0.18 0.61 -0.75 4.49 4.48 2g0uA19 SER 48 HB2 -0.02 -0.02 0.14 -0.04 3.95 4.02 2g0uA19 SER 48 HB3 -0.03 0.06 -0.15 -0.04 3.93 3.76 2g0uA19 ASP 49 H -0.04 0.69 0.01 -0.55 8.40 8.51 2g0uA19 ASP 49 HA -0.02 0.12 0.64 -0.75 4.63 4.62 2g0uA19 ASP 49 HB2 -0.02 0.05 0.17 -0.04 2.71 2.87 2g0uA19 ASP 49 HB3 -0.03 0.22 0.23 -0.04 2.70 3.07 2g0uA19 PRO 50 HA 0.00 0.14 0.21 -0.51 4.44 4.28 2g0uA19 PRO 50 HB2 0.00 0.03 0.02 -0.04 2.28 2.29 2g0uA19 PRO 50 HB3 0.00 0.11 0.12 -0.04 2.02 2.21 2g0uA19 PRO 50 HG2 -0.00 -0.01 0.12 -0.04 2.03 2.09 2g0uA19 PRO 50 HG3 -0.00 0.09 0.11 -0.04 2.03 2.19 2g0uA19 PRO 50 HD2 -0.01 0.05 0.26 -0.04 3.68 3.95 2g0uA19 PRO 50 HD3 -0.01 0.29 0.33 -0.04 3.65 4.22 2g0uA19 THR 51 H -0.00 0.14 -0.13 -0.55 8.28 7.73 2g0uA19 THR 51 HA 0.01 0.11 0.65 -0.75 4.39 4.41 2g0uA19 THR 51 HB -0.00 -0.02 0.11 -0.04 4.32 4.37 2g0uA19 THR 51 HG23 0.01 0.02 -0.13 -0.04 1.22 1.08 2g0uA19 ALA 52 H -0.01 0.07 -0.22 -0.55 8.40 7.70 2g0uA19 ALA 52 HA -0.00 0.03 0.45 -0.75 4.34 4.07 2g0uA19 ALA 52 HB3 -0.04 0.06 -0.12 -0.04 1.41 1.27 2g0uA19 LEU 53 H -0.01 0.61 -0.21 -0.55 8.37 8.22 2g0uA19 LEU 53 HA 0.02 0.07 0.40 -0.75 4.35 4.09 2g0uA19 LEU 53 HB2 -0.03 0.12 -0.05 -0.04 1.64 1.64 2g0uA19 LEU 53 HB3 0.01 0.00 0.00 -0.04 1.64 1.61 2g0uA19 LEU 53 HG 0.04 -0.03 -0.04 -0.04 1.64 1.56 2g0uA19 LEU 53 HD13 0.06 -0.02 0.04 -0.04 0.93 0.97 2g0uA19 LEU 53 HD23 -0.03 0.06 0.04 -0.04 0.89 0.92 2g0uA19 ALA 54 H 0.03 0.52 -0.16 -0.55 8.40 8.24 2g0uA19 ALA 54 HA 0.04 0.02 0.50 -0.75 4.34 4.14 2g0uA19 ALA 54 HB3 0.02 0.00 0.18 -0.04 1.41 1.58 2g0uA19 ASN 55 H 0.04 0.62 -0.26 -0.55 8.53 8.38 2g0uA19 ASN 55 HA 0.04 0.00 0.41 -0.75 4.76 4.46 2g0uA19 ASN 55 HB2 0.03 0.02 0.11 -0.04 2.88 3.00 2g0uA19 ASN 55 HB3 0.04 0.13 0.24 -0.04 2.79 3.16 2g0uA19 ASN 55 HD21 0.04 0.10 0.10 -0.04 7.03 7.23 2g0uA19 ASN 55 HD22 0.03 -0.03 -0.03 -0.04 7.74 7.67 2g0uA19 TYR 56 H 0.14 0.72 0.00 -0.55 8.29 8.61 2g0uA19 TYR 56 HA -0.03 -0.05 0.51 -0.75 4.56 4.24 2g0uA19 TYR 56 HB2 -0.03 0.01 0.01 -0.04 3.06 3.01 2g0uA19 TYR 56 HB3 -0.02 0.11 0.19 -0.04 2.98 3.22 2g0uA19 TYR 56 HD2 -0.04 0.02 -0.05 -0.04 7.15 7.04 2g0uA19 TYR 56 HE2 -0.05 -0.01 -0.02 -0.04 6.85 6.74 2g0uA19 GLN 57 H 0.15 0.65 -0.24 -0.55 8.47 8.49 2g0uA19 GLN 57 HA -0.04 -0.01 0.37 -0.75 4.36 3.92 2g0uA19 GLN 57 HB2 0.06 0.11 0.20 -0.04 2.15 2.47 2g0uA19 GLN 57 HB3 0.03 -0.06 0.03 -0.04 2.02 1.98 2g0uA19 GLN 57 HG2 0.16 0.07 0.06 -0.04 2.40 2.65 2g0uA19 GLN 57 HG3 0.07 -0.03 -0.01 -0.04 2.39 2.37 2g0uA19 GLN 57 HE21 0.11 0.00 -0.06 -0.04 6.97 6.98 2g0uA19 GLN 57 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.62 2g0uA19 MET 58 H 0.04 0.61 -0.12 -0.55 8.47 8.45 2g0uA19 MET 58 HA 0.02 0.00 0.49 -0.75 4.52 4.28 2g0uA19 MET 58 HB2 0.03 0.03 0.15 -0.04 2.15 2.32 2g0uA19 MET 58 HB3 0.03 0.10 0.26 -0.04 2.03 2.37 2g0uA19 MET 58 HG2 0.02 -0.05 0.05 -0.04 2.63 2.62 2g0uA19 MET 58 HG3 0.02 -0.02 0.02 -0.04 2.56 2.54 2g0uA19 MET 58 HE3 0.02 0.01 0.01 -0.04 2.10 2.10 2g0uA19 ILE 59 H 0.02 0.74 0.03 -0.55 8.25 8.49 2g0uA19 ILE 59 HA 0.03 0.01 0.50 -0.75 4.18 3.96 2g0uA19 ILE 59 HB -0.00 0.11 0.14 -0.04 1.89 2.10 2g0uA19 ILE 59 HG12 0.02 -0.06 0.00 -0.04 1.49 1.42 2g0uA19 ILE 59 HG13 0.02 0.09 0.07 -0.04 1.21 1.35 2g0uA19 ILE 59 HG23 -0.01 -0.02 -0.19 -0.04 0.93 0.67 2g0uA19 ILE 59 HD13 0.02 -0.00 -0.09 -0.04 0.88 0.77 2g0uA19 MET 60 H -0.08 0.68 -0.11 -0.55 8.47 8.41 2g0uA19 MET 60 HA -0.01 -0.05 0.48 -0.75 4.52 4.19 2g0uA19 MET 60 HB2 -0.42 0.14 0.14 -0.04 2.15 1.97 2g0uA19 MET 60 HB3 -0.16 0.08 0.11 -0.04 2.03 2.01 2g0uA19 MET 60 HG2 -0.02 -0.05 -0.00 -0.04 2.63 2.52 2g0uA19 MET 60 HG3 -0.15 -0.06 0.07 -0.04 2.56 2.37 2g0uA19 MET 60 HE3 -0.98 -0.00 -0.02 -0.04 2.10 1.05 2g0uA19 SER 61 H 0.00 0.56 -0.19 -0.55 8.46 8.28 2g0uA19 SER 61 HA 0.02 -0.00 0.49 -0.75 4.49 4.25 2g0uA19 SER 61 HB2 0.01 0.11 0.18 -0.04 3.95 4.21 2g0uA19 SER 61 HB3 0.03 0.17 0.21 -0.04 3.93 4.29 2g0uA19 GLU 62 H 0.06 0.40 -0.19 -0.55 8.60 8.33 2g0uA19 GLU 62 HA 0.11 0.03 0.54 -0.75 4.29 4.22 2g0uA19 GLU 62 HB2 0.08 0.14 0.22 -0.04 2.09 2.49 2g0uA19 GLU 62 HB3 0.12 -0.06 0.07 -0.04 1.99 2.08 2g0uA19 GLU 62 HG2 0.06 0.13 0.09 -0.04 2.34 2.58 2g0uA19 GLU 62 HG3 0.06 -0.03 0.05 -0.04 2.34 2.38 2g0uA19 TYR 63 H 0.18 0.68 0.02 -0.55 8.29 8.62 2g0uA19 TYR 63 HA 0.06 -0.03 0.38 -0.75 4.56 4.21 2g0uA19 TYR 63 HB2 -0.01 0.06 0.07 -0.04 3.06 3.13 2g0uA19 TYR 63 HB3 -0.03 0.07 0.21 -0.04 2.98 3.19 2g0uA19 TYR 63 HD2 -0.02 0.01 -0.13 -0.04 7.15 6.97 2g0uA19 TYR 63 HE2 0.01 -0.02 -0.04 -0.04 6.85 6.76 2g0uA19 ASN 64 H 0.13 0.71 -0.11 -0.55 8.53 8.72 2g0uA19 ASN 64 HA -0.10 -0.01 0.38 -0.75 4.76 4.27 2g0uA19 ASN 64 HB2 0.06 0.06 0.12 -0.04 2.88 3.08 2g0uA19 ASN 64 HB3 0.03 0.12 0.13 -0.04 2.79 3.03 2g0uA19 ASN 64 HD21 0.02 -0.01 0.03 -0.04 7.03 7.02 2g0uA19 ASN 64 HD22 -0.00 -0.01 0.00 -0.04 7.74 7.69 2g0uA19 LEU 65 H 0.04 0.37 -0.30 -0.55 8.37 7.94 2g0uA19 LEU 65 HA -0.04 0.03 0.45 -0.75 4.35 4.05 2g0uA19 LEU 65 HB2 0.00 0.10 0.16 -0.04 1.64 1.87 2g0uA19 LEU 65 HB3 0.04 0.16 0.20 -0.04 1.64 1.99 2g0uA19 LEU 65 HG -0.19 -0.03 -0.12 -0.04 1.64 1.26 2g0uA19 LEU 65 HD13 -0.06 -0.01 0.05 -0.04 0.93 0.87 2g0uA19 LEU 65 HD23 -0.05 0.00 0.02 -0.04 0.89 0.82 2g0uA19 TYR 66 H 0.18 0.40 -0.09 -0.55 8.29 8.23 2g0uA19 TYR 66 HA -0.03 0.04 0.54 -0.75 4.56 4.35 2g0uA19 TYR 66 HB2 -0.06 0.12 0.19 -0.04 3.06 3.27 2g0uA19 TYR 66 HB3 -0.04 -0.03 0.05 -0.04 2.98 2.93 2g0uA19 TYR 66 HD2 0.01 0.12 0.08 -0.04 7.15 7.32 2g0uA19 TYR 66 HE2 0.02 0.00 0.02 -0.04 6.85 6.85 2g0uA19 ARG 67 H -0.09 0.46 -0.16 -0.55 8.46 8.12 2g0uA19 ARG 67 HA -0.06 0.00 0.51 -0.75 4.34 4.04 2g0uA19 ARG 67 HB2 -0.27 0.12 0.20 -0.04 1.90 1.91 2g0uA19 ARG 67 HB3 -0.11 0.01 0.01 -0.04 1.80 1.67 2g0uA19 ARG 67 HG2 -0.20 -0.01 -0.00 -0.04 1.67 1.41 2g0uA19 ARG 67 HG3 -0.08 -0.04 0.05 -0.04 1.67 1.56 2g0uA19 ARG 67 HD2 -1.37 0.13 -0.02 -0.04 3.22 1.92 2g0uA19 ARG 67 HD3 -0.46 -0.05 -0.03 -0.04 3.22 2.65 2g0uA19 ASN 68 H -0.05 0.65 -0.09 -0.55 8.53 8.49 2g0uA19 ASN 68 HA -0.03 -0.01 0.48 -0.75 4.76 4.45 2g0uA19 ASN 68 HB2 -0.03 0.05 0.14 -0.04 2.88 2.99 2g0uA19 ASN 68 HB3 -0.04 0.12 0.20 -0.04 2.79 3.03 2g0uA19 ASN 68 HD21 -0.04 0.04 -0.08 -0.04 7.03 6.91 2g0uA19 ASN 68 HD22 -0.03 -0.02 -0.04 -0.04 7.74 7.61 2g0uA19 ALA 69 H -0.06 0.53 -0.11 -0.55 8.40 8.21 2g0uA19 ALA 69 HA -0.05 0.03 0.50 -0.75 4.34 4.06 2g0uA19 ALA 69 HB3 -0.10 0.03 0.15 -0.04 1.41 1.44 2g0uA19 GLN 70 H -0.00 0.57 -0.06 -0.55 8.47 8.43 2g0uA19 GLN 70 HA -0.01 0.03 0.51 -0.75 4.36 4.14 2g0uA19 GLN 70 HB2 0.04 0.06 0.17 -0.04 2.15 2.38 2g0uA19 GLN 70 HB3 0.01 0.09 0.19 -0.04 2.02 2.27 2g0uA19 GLN 70 HG2 0.04 -0.03 0.00 -0.04 2.40 2.37 2g0uA19 GLN 70 HG3 -0.01 -0.04 -0.05 -0.04 2.39 2.25 2g0uA19 GLN 70 HE21 0.08 -0.09 0.02 -0.04 6.97 6.94 2g0uA19 GLN 70 HE22 0.12 0.28 0.13 -0.04 7.69 8.18 2g0uA19 SER 71 H -0.02 0.64 -0.08 -0.55 8.46 8.45 2g0uA19 SER 71 HA -0.02 -0.01 0.43 -0.75 4.49 4.14 2g0uA19 SER 71 HB2 -0.02 0.09 0.17 -0.04 3.95 4.15 2g0uA19 SER 71 HB3 -0.01 -0.06 0.05 -0.04 3.93 3.87 2g0uA19 SER 72 H -0.03 0.59 -0.17 -0.55 8.46 8.31 2g0uA19 SER 72 HA -0.02 -0.01 0.49 -0.75 4.49 4.20 2g0uA19 SER 72 HB2 -0.03 0.13 0.21 -0.04 3.95 4.22 2g0uA19 SER 72 HB3 -0.02 -0.06 0.07 -0.04 3.93 3.87 2g0uA19 ALA 73 H -0.03 0.50 -0.12 -0.55 8.40 8.20 2g0uA19 ALA 73 HA -0.03 0.01 0.48 -0.75 4.34 4.04 2g0uA19 ALA 73 HB3 -0.04 0.04 0.16 -0.04 1.41 1.54 2g0uA19 VAL 74 H -0.05 0.49 -0.12 -0.55 8.24 8.01 2g0uA19 VAL 74 HA -0.07 0.01 0.50 -0.75 4.13 3.81 2g0uA19 VAL 74 HB -0.04 0.12 0.20 -0.04 2.12 2.36 2g0uA19 VAL 74 HG13 -0.04 -0.01 -0.06 -0.04 0.97 0.82 2g0uA19 VAL 74 HG23 -0.09 0.01 0.04 -0.04 0.95 0.88 2g0uA19 LYS 75 H -0.03 0.61 -0.06 -0.55 8.42 8.39 2g0uA19 LYS 75 HA -0.02 -0.00 0.46 -0.75 4.32 4.00 2g0uA19 LYS 75 HB2 -0.01 0.05 0.14 -0.04 1.87 2.00 2g0uA19 LYS 75 HB3 -0.02 0.09 0.21 -0.04 1.79 2.03 2g0uA19 LYS 75 HG2 -0.01 -0.03 0.01 -0.04 1.46 1.39 2g0uA19 LYS 75 HG3 -0.01 0.00 -0.09 -0.04 1.46 1.33 2g0uA19 LYS 75 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.65 2g0uA19 LYS 75 HD3 -0.00 -0.02 0.10 -0.04 1.68 1.71 2g0uA19 LYS 75 HE2 -0.01 0.02 0.02 -0.04 2.99 2.97 2g0uA19 LYS 75 HE3 -0.00 -0.01 0.00 -0.04 2.99 2.93 2g0uA19 SER 76 H -0.02 0.59 -0.12 -0.55 8.46 8.35 2g0uA19 SER 76 HA -0.02 0.02 0.55 -0.75 4.49 4.29 2g0uA19 SER 76 HB2 -0.03 0.14 0.19 -0.04 3.95 4.22 2g0uA19 SER 76 HB3 -0.02 -0.06 0.06 -0.04 3.93 3.87 2g0uA19 MET 77 H -0.04 0.55 -0.07 -0.55 8.47 8.37 2g0uA19 MET 77 HA -0.03 -0.01 0.47 -0.75 4.52 4.20 2g0uA19 MET 77 HB2 -0.06 0.07 0.16 -0.04 2.15 2.29 2g0uA19 MET 77 HB3 -0.06 0.10 0.20 -0.04 2.03 2.23 2g0uA19 MET 77 HG2 -0.04 -0.05 -0.03 -0.04 2.63 2.46 2g0uA19 MET 77 HG3 -0.04 -0.04 0.10 -0.04 2.56 2.54 2g0uA19 MET 77 HE3 -0.05 -0.01 -0.01 -0.04 2.10 2.00 2g0uA19 LYS 78 H -0.03 0.56 -0.22 -0.55 8.42 8.18 2g0uA19 LYS 78 HA -0.02 -0.04 0.43 -0.75 4.32 3.94 2g0uA19 LYS 78 HB2 -0.02 0.05 0.12 -0.04 1.87 1.98 2g0uA19 LYS 78 HB3 -0.01 0.20 0.13 -0.04 1.79 2.07 2g0uA19 LYS 78 HG2 -0.00 -0.01 0.01 -0.04 1.46 1.41 2g0uA19 LYS 78 HG3 -0.00 -0.00 -0.05 -0.04 1.46 1.36 2g0uA19 LYS 78 HD2 -0.02 -0.06 0.07 -0.04 1.69 1.64 2g0uA19 LYS 78 HD3 -0.02 0.00 0.01 -0.04 1.68 1.63 2g0uA19 LYS 78 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.92 2g0uA19 LYS 78 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 2g0uA19 ASP 79 H -0.01 0.39 -0.36 -0.55 8.40 7.88 2g0uA19 ASP 79 HA 0.00 0.04 0.46 -0.75 4.63 4.38 2g0uA19 ASP 79 HB2 -0.01 0.00 0.15 -0.04 2.71 2.82 2g0uA19 ASP 79 HB3 -0.01 0.16 0.13 -0.04 2.70 2.94 2g0uA19 ILE 80 H -0.01 0.34 -0.26 -0.55 8.25 7.77 2g0uA19 ILE 80 HA -0.01 0.07 0.58 -0.75 4.18 4.07 2g0uA19 ILE 80 HB -0.02 0.12 0.18 -0.04 1.89 2.13 2g0uA19 ILE 80 HG12 -0.01 -0.03 0.01 -0.04 1.49 1.43 2g0uA19 ILE 80 HG13 -0.01 0.08 0.11 -0.04 1.21 1.34 2g0uA19 ILE 80 HG23 -0.01 -0.02 -0.02 -0.04 0.93 0.84 2g0uA19 ILE 80 HD13 -0.01 -0.02 0.03 -0.04 0.88 0.84 2g0uA19 ASP 81 H -0.02 0.45 0.03 -0.55 8.40 8.32 2g0uA19 ASP 81 HA -0.02 0.00 0.35 -0.75 4.63 4.21 2g0uA19 ASP 81 HB2 -0.02 -0.00 0.08 -0.04 2.71 2.73 2g0uA19 ASP 81 HB3 -0.02 0.10 0.16 -0.04 2.70 2.90 2g0uA19 SER 82 H -0.02 0.43 -0.37 -0.55 8.46 7.95 2g0uA19 SER 82 HA -0.06 -0.02 0.40 -0.75 4.49 4.06 2g0uA19 SER 82 HB2 -0.00 0.07 0.13 -0.04 3.95 4.11 2g0uA19 SER 82 HB3 0.00 0.19 0.04 -0.04 3.93 4.12 2g0uA19 SER 83 H -0.01 0.44 -0.50 -0.55 8.46 7.84 2g0uA19 SER 83 HA -0.01 0.06 0.46 -0.75 4.49 4.25 2g0uA19 SER 83 HB2 -0.01 0.11 0.08 -0.04 3.95 4.09 2g0uA19 SER 83 HB3 -0.00 -0.10 0.14 -0.04 3.93 3.93 2g0uA19 ILE 84 H -0.02 0.36 -0.45 -0.55 8.25 7.59 2g0uA19 ILE 84 HA -0.01 -0.07 0.42 -0.75 4.18 3.76 2g0uA19 ILE 84 HB -0.02 0.14 0.17 -0.04 1.89 2.14 2g0uA19 ILE 84 HG12 -0.01 0.01 0.03 -0.04 1.49 1.48 2g0uA19 ILE 84 HG13 -0.02 -0.28 -0.01 -0.04 1.21 0.86 2g0uA19 ILE 84 HG23 -0.02 0.02 -0.02 -0.04 0.93 0.87 2g0uA19 ILE 84 HD13 -0.01 -0.03 0.09 -0.04 0.88 0.88 2g0uA19 LEU 85 H -0.02 0.06 0.19 -0.55 8.37 8.05 2g0uA19 LEU 85 HA -0.03 0.15 0.40 -0.75 4.35 4.11 2g0uA19 LEU 85 HB2 -0.04 -0.06 0.09 -0.04 1.64 1.59 2g0uA19 LEU 85 HB3 -0.05 -0.02 0.10 -0.04 1.64 1.63 2g0uA19 LEU 85 HG -0.02 0.00 0.11 -0.04 1.64 1.69 2g0uA19 LEU 85 HD13 -0.02 -0.02 0.03 -0.04 0.93 0.89 2g0uA19 LEU 85 HD23 -0.01 0.03 0.02 -0.04 0.89 0.88 2g0uA19 GLU 86 H -0.04 -0.03 -0.30 -0.55 8.60 7.69 2g0uA19 GLU 86 HA -0.16 -0.01 0.47 -0.75 4.29 3.84 2g0uA19 GLU 86 HB2 -0.01 0.05 -0.00 -0.04 2.09 2.08 2g0uA19 GLU 86 HB3 -0.01 0.01 0.08 -0.04 1.99 2.02 2g0uA19 GLU 86 HG2 -0.03 -0.01 0.02 -0.04 2.34 2.28 2g0uA19 GLU 86 HG3 -0.03 -0.07 0.03 -0.04 2.34 2.23 2g0uA19 HIS 87 H -0.15 0.00 0.14 -0.55 8.41 7.86 2g0uA19 HIS 87 HA -0.11 0.12 0.51 -0.75 4.63 4.40 2g0uA19 HIS 87 HB2 -0.05 -0.05 0.04 -0.04 3.26 3.17 2g0uA19 HIS 87 HB3 -0.12 0.01 0.08 -0.04 3.20 3.13 2g0uA19 HIS 87 HD2 -0.02 -0.03 0.06 -0.04 6.97 6.93 2g0uA19 HIS 87 HE1 -0.03 0.00 0.01 -0.04 7.75 7.69 2g0uA19 HIS 88 H -0.32 0.22 0.19 -0.55 8.41 7.95 2g0uA19 HIS 88 HA 0.01 0.07 0.68 -0.75 4.63 4.64 2g0uA19 HIS 88 HB2 -0.07 -0.07 0.08 -0.04 3.26 3.15 2g0uA19 HIS 88 HB3 -0.07 0.16 -0.15 -0.04 3.20 3.09 2g0uA19 HIS 88 HD2 -0.05 0.13 -0.22 -0.04 6.97 6.78 2g0uA19 HIS 88 HE1 0.01 0.03 -0.01 -0.04 7.75 7.72 2g0uA19 HIS 89 H 0.18 0.12 0.14 -0.55 8.41 8.30 2g0uA19 HIS 89 HA -0.18 0.13 0.57 -0.75 4.63 4.39 2g0uA19 HIS 89 HB2 -0.01 0.07 0.11 -0.04 3.26 3.39 2g0uA19 HIS 89 HB3 0.04 -0.01 0.10 -0.04 3.20 3.29 2g0uA19 HIS 89 HD2 -0.06 0.07 0.09 -0.04 6.97 7.03 2g0uA19 HIS 89 HE1 0.12 0.06 0.00 -0.04 7.75 7.89 2g0uA19 HIS 90 H -1.04 0.15 0.16 -0.55 8.41 7.13 2g0uA19 HIS 90 HA -0.05 0.13 0.26 -0.75 4.63 4.22 2g0uA19 HIS 90 HB2 -0.41 -0.03 0.07 -0.04 3.26 2.85 2g0uA19 HIS 90 HB3 -0.12 0.06 0.08 -0.04 3.20 3.17 2g0uA19 HIS 90 HD2 -0.12 -0.02 0.07 -0.04 6.97 6.86 2g0uA19 HIS 90 HE1 -0.03 0.02 0.02 -0.04 7.75 7.72 2g0uA19 HIS 91 H -0.08 -0.03 -0.44 -0.55 8.41 7.32 2g0uA19 HIS 91 HA 0.06 0.07 0.43 -0.75 4.63 4.44 2g0uA19 HIS 91 HB2 0.20 -0.03 0.05 -0.04 3.26 3.45 2g0uA19 HIS 91 HB3 0.18 -0.04 -0.02 -0.04 3.20 3.27 2g0uA19 HIS 91 HD2 0.09 -0.02 0.01 -0.04 6.97 7.00 2g0uA19 HIS 91 HE1 0.04 0.03 -0.05 -0.04 7.75 7.73 2g0uA19 HIS 92 H 0.23 0.39 -0.30 -0.55 8.41 8.19 2g0uA19 HIS 92 HA 0.03 0.05 0.10 -0.75 4.63 4.06 2g0uA19 HIS 92 HB2 0.05 0.03 -0.12 -0.04 3.26 3.18 2g0uA19 HIS 92 HB3 -0.02 0.09 0.02 -0.04 3.20 3.25 2g0uA19 HIS 92 HD2 0.00 -0.02 -0.03 -0.04 6.97 6.88 2g0uA19 HIS 92 HE1 -0.11 0.01 0.01 -0.04 7.75 7.62