============================================================================= 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 53.757 -10.338 -2.666 -99.200 -91.000 TRP 14 1.040 64.248 -8.113 -2.233 -99.200 -91.000 TRP6 14 1.020 64.620 -5.743 -2.355 -99.200 -91.000 TYR 17 0.840 68.551 -6.297 2.834 -99.200 -91.000 PHE 25 1.000 55.840 0.864 13.644 -99.200 -91.000 TYR 56 0.840 50.831 -19.283 4.711 -99.200 -91.000 TYR 63 0.840 49.682 -10.836 8.964 -99.200 -91.000 TYR 66 0.840 44.215 -6.830 15.134 -99.200 -91.000 HIS 87 0.900 35.669 -2.422 34.525 -99.200 -91.000 HIS 88 0.900 41.201 0.111 32.758 -99.200 -91.000 HIS 89 0.900 34.706 -7.848 30.312 -99.200 -91.000 HIS 90 0.900 37.261 -5.148 25.778 -99.200 -91.000 HIS 91 0.900 42.689 -8.167 31.553 -99.200 -91.000 HIS 92 0.900 44.826 -6.839 23.325 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2g0uA3 MET 1 HA 0.01 -0.11 0.21 -0.75 4.52 3.87 2g0uA3 MET 1 HB2 0.01 -0.02 0.01 -0.04 2.15 2.10 2g0uA3 MET 1 HB3 0.01 -0.01 0.01 -0.04 2.03 2.00 2g0uA3 MET 1 HG2 0.01 -0.05 -0.47 -0.04 2.63 2.08 2g0uA3 MET 1 HG3 0.01 0.02 -0.06 -0.04 2.56 2.48 2g0uA3 MET 1 HE3 0.01 -0.01 -0.01 -0.04 2.10 2.05 2g0uA3 SER 2 H 0.01 0.07 0.09 -0.55 8.46 8.08 2g0uA3 SER 2 HA 0.00 0.08 0.52 -0.75 4.49 4.35 2g0uA3 SER 2 HB2 0.00 0.00 0.04 -0.04 3.95 3.96 2g0uA3 SER 2 HB3 0.00 -0.01 0.10 -0.04 3.93 3.98 2g0uA3 ASN 3 H 0.01 0.13 -0.00 -0.55 8.53 8.12 2g0uA3 ASN 3 HA 0.01 0.12 0.39 -0.75 4.76 4.53 2g0uA3 ASN 3 HB2 0.01 0.08 0.07 -0.04 2.88 3.00 2g0uA3 ASN 3 HB3 0.01 0.05 -0.06 -0.04 2.79 2.75 2g0uA3 ASN 3 HD21 0.01 0.59 -0.28 -0.04 7.03 7.32 2g0uA3 ASN 3 HD22 0.01 -0.13 -0.13 -0.04 7.74 7.45 2g0uA3 PRO 4 HA 0.02 0.06 0.51 -0.51 4.44 4.51 2g0uA3 PRO 4 HB2 0.02 0.09 0.06 -0.04 2.28 2.42 2g0uA3 PRO 4 HB3 0.02 -0.03 0.10 -0.04 2.02 2.06 2g0uA3 PRO 4 HG2 0.02 0.10 0.02 -0.04 2.03 2.13 2g0uA3 PRO 4 HG3 0.02 -0.00 0.05 -0.04 2.03 2.06 2g0uA3 PRO 4 HD2 0.01 0.09 0.19 -0.04 3.68 3.94 2g0uA3 PRO 4 HD3 0.01 0.12 0.11 -0.04 3.65 3.86 2g0uA3 PRO 5 HA 0.03 0.02 0.44 -0.51 4.44 4.43 2g0uA3 PRO 5 HB2 0.04 0.00 -0.06 -0.04 2.28 2.22 2g0uA3 PRO 5 HB3 0.04 0.01 0.08 -0.04 2.02 2.10 2g0uA3 PRO 5 HG2 0.02 0.01 0.06 -0.04 2.03 2.08 2g0uA3 PRO 5 HG3 0.02 0.03 0.09 -0.04 2.03 2.13 2g0uA3 PRO 5 HD2 0.02 0.08 0.20 -0.04 3.68 3.94 2g0uA3 PRO 5 HD3 0.02 0.14 0.20 -0.04 3.65 3.96 2g0uA3 THR 6 H 0.05 0.13 0.18 -0.55 8.28 8.09 2g0uA3 THR 6 HA 0.06 0.16 0.71 -0.75 4.39 4.57 2g0uA3 THR 6 HB 0.03 0.05 0.10 -0.04 4.32 4.45 2g0uA3 THR 6 HG23 0.02 0.04 -0.17 -0.04 1.22 1.06 2g0uA3 PRO 7 HA 0.15 0.00 0.43 -0.51 4.44 4.51 2g0uA3 PRO 7 HB2 0.07 0.03 -0.03 -0.04 2.28 2.31 2g0uA3 PRO 7 HB3 0.16 0.01 0.09 -0.04 2.02 2.23 2g0uA3 PRO 7 HG2 0.00 0.08 0.07 -0.04 2.03 2.14 2g0uA3 PRO 7 HG3 0.25 0.02 0.06 -0.04 2.03 2.32 2g0uA3 PRO 7 HD2 0.03 0.14 0.19 -0.04 3.68 4.00 2g0uA3 PRO 7 HD3 0.09 0.18 0.20 -0.04 3.65 4.09 2g0uA3 LEU 8 H 0.16 0.17 0.21 -0.55 8.37 8.36 2g0uA3 LEU 8 HA 0.04 0.19 0.77 -0.75 4.35 4.60 2g0uA3 LEU 8 HB2 0.12 -0.04 0.03 -0.04 1.64 1.72 2g0uA3 LEU 8 HB3 -0.00 -0.13 0.07 -0.04 1.64 1.54 2g0uA3 LEU 8 HG 0.09 0.22 -0.34 -0.04 1.64 1.57 2g0uA3 LEU 8 HD13 0.09 -0.01 -0.01 -0.04 0.93 0.95 2g0uA3 LEU 8 HD23 0.03 0.03 0.02 -0.04 0.89 0.92 2g0uA3 LEU 9 H -0.01 0.21 0.11 -0.55 8.37 8.13 2g0uA3 LEU 9 HA 0.00 0.17 0.66 -0.75 4.35 4.44 2g0uA3 LEU 9 HB2 0.06 0.03 0.14 -0.04 1.64 1.83 2g0uA3 LEU 9 HB3 0.03 0.05 0.02 -0.04 1.64 1.69 2g0uA3 LEU 9 HG -0.00 -0.02 -0.03 -0.04 1.64 1.55 2g0uA3 LEU 9 HD13 0.03 0.02 0.01 -0.04 0.93 0.94 2g0uA3 LEU 9 HD23 -0.01 0.00 0.01 -0.04 0.89 0.85 2g0uA3 ALA 10 H -0.23 0.09 -0.39 -0.55 8.40 7.31 2g0uA3 ALA 10 HA -0.18 0.15 0.41 -0.75 4.34 3.96 2g0uA3 ALA 10 HB3 -0.49 0.03 0.07 -0.04 1.41 0.97 2g0uA3 ASP 11 H -0.17 0.21 0.15 -0.55 8.40 8.05 2g0uA3 ASP 11 HA 0.08 0.09 0.32 -0.75 4.63 4.36 2g0uA3 ASP 11 HB2 -0.06 0.06 0.16 -0.04 2.71 2.82 2g0uA3 ASP 11 HB3 0.03 -0.00 0.14 -0.04 2.70 2.82 2g0uA3 TYR 12 H -0.19 0.09 -0.25 -0.55 8.29 7.39 2g0uA3 TYR 12 HA 0.09 0.10 0.38 -0.75 4.56 4.38 2g0uA3 TYR 12 HB2 0.06 0.06 0.09 -0.04 3.06 3.24 2g0uA3 TYR 12 HB3 0.06 0.01 0.06 -0.04 2.98 3.06 2g0uA3 TYR 12 HD2 0.05 0.03 -0.18 -0.04 7.15 7.01 2g0uA3 TYR 12 HE2 0.04 0.04 -0.03 -0.04 6.85 6.86 2g0uA3 GLU 13 H -0.09 0.39 -0.43 -0.55 8.60 7.92 2g0uA3 GLU 13 HA 0.13 0.15 0.78 -0.75 4.29 4.59 2g0uA3 GLU 13 HB2 0.11 -0.00 -0.05 -0.04 2.09 2.11 2g0uA3 GLU 13 HB3 -0.04 0.02 0.04 -0.04 1.99 1.96 2g0uA3 GLU 13 HG2 0.07 0.10 0.04 -0.04 2.34 2.51 2g0uA3 GLU 13 HG3 0.06 -0.02 -0.12 -0.04 2.34 2.22 2g0uA3 TRP 14 H 0.17 0.57 0.04 -0.55 7.97 8.20 2g0uA3 TRP 14 HA -0.01 0.07 0.43 -0.75 4.62 4.35 2g0uA3 TRP 14 HB2 -0.08 0.25 0.05 -0.04 3.23 3.41 2g0uA3 TRP 14 HB3 -0.06 -0.06 0.03 -0.04 3.23 3.10 2g0uA3 TRP 14 HD1 -0.07 0.04 0.06 -0.04 7.22 7.21 2g0uA3 TRP 14 HE1 -0.15 0.01 0.02 -0.04 10.20 10.04 2g0uA3 TRP 14 HE3 -0.01 0.02 -0.17 -0.04 7.59 7.39 2g0uA3 TRP 14 HZ2 -0.19 0.02 -0.01 -0.04 7.44 7.22 2g0uA3 TRP 14 HZ3 -0.00 -0.00 -0.05 -0.04 7.13 7.04 2g0uA3 TRP 14 HH2 -0.06 0.01 -0.02 -0.04 7.19 7.08 2g0uA3 SER 15 H 0.22 0.36 -0.27 -0.55 8.46 8.22 2g0uA3 SER 15 HA -0.00 0.04 0.40 -0.75 4.49 4.17 2g0uA3 SER 15 HB2 0.08 -0.07 0.06 -0.04 3.95 3.98 2g0uA3 SER 15 HB3 0.18 0.13 0.11 -0.04 3.93 4.30 2g0uA3 GLY 16 H 0.00 0.51 -0.51 -0.55 8.43 7.88 2g0uA3 GLY 16 HA2 -0.02 -0.07 0.32 -0.51 4.01 3.73 2g0uA3 GLY 16 HA3 -0.02 0.19 0.27 -0.51 4.01 3.93 2g0uA3 TYR 17 H -0.16 0.44 -0.37 -0.55 8.29 7.65 2g0uA3 TYR 17 HA -0.21 0.04 0.40 -0.75 4.56 4.04 2g0uA3 TYR 17 HB2 -0.60 0.05 0.14 -0.04 3.06 2.61 2g0uA3 TYR 17 HB3 -0.69 0.02 0.06 -0.04 2.98 2.32 2g0uA3 TYR 17 HD2 -0.28 -0.01 -0.04 -0.04 7.15 6.79 2g0uA3 TYR 17 HE2 -0.09 -0.01 0.01 -0.04 6.85 6.72 2g0uA3 LEU 18 H -0.10 0.43 -0.26 -0.55 8.37 7.89 2g0uA3 LEU 18 HA -0.15 0.16 0.82 -0.75 4.35 4.42 2g0uA3 LEU 18 HB2 -0.04 0.03 -0.11 -0.04 1.64 1.48 2g0uA3 LEU 18 HB3 -0.03 0.03 0.11 -0.04 1.64 1.71 2g0uA3 LEU 18 HG 0.01 0.01 -0.01 -0.04 1.64 1.61 2g0uA3 LEU 18 HD13 0.01 -0.02 -0.15 -0.04 0.93 0.73 2g0uA3 LEU 18 HD23 -0.04 -0.00 0.07 -0.04 0.89 0.87 2g0uA3 THR 19 H -0.04 0.61 0.19 -0.55 8.28 8.49 2g0uA3 THR 19 HA -0.02 0.02 0.28 -0.75 4.39 3.91 2g0uA3 THR 19 HB -0.01 0.02 -0.12 -0.04 4.32 4.17 2g0uA3 THR 19 HG23 -0.01 -0.00 -0.02 -0.04 1.22 1.15 2g0uA3 GLY 20 H -0.07 0.32 -0.49 -0.55 8.43 7.64 2g0uA3 GLY 20 HA2 -0.07 -0.00 0.41 -0.51 4.01 3.84 2g0uA3 GLY 20 HA3 -0.08 0.15 0.24 -0.51 4.01 3.81 2g0uA3 ILE 21 H -0.06 0.58 -0.16 -0.55 8.25 8.06 2g0uA3 ILE 21 HA -0.03 0.07 0.44 -0.75 4.18 3.90 2g0uA3 ILE 21 HB -0.03 0.06 0.13 -0.04 1.89 2.01 2g0uA3 ILE 21 HG12 0.01 0.01 0.02 -0.04 1.49 1.49 2g0uA3 ILE 21 HG13 0.05 -0.02 0.02 -0.04 1.21 1.21 2g0uA3 ILE 21 HG23 0.01 -0.00 -0.06 -0.04 0.93 0.84 2g0uA3 ILE 21 HD13 -0.00 -0.00 0.05 -0.04 0.88 0.89 2g0uA3 GLY 22 H -0.08 0.37 -0.25 -0.55 8.43 7.93 2g0uA3 GLY 22 HA2 -0.32 0.09 0.61 -0.51 4.01 3.87 2g0uA3 GLY 22 HA3 -0.27 0.06 0.33 -0.51 4.01 3.62 2g0uA3 ARG 23 H -0.17 0.46 0.03 -0.55 8.46 8.22 2g0uA3 ARG 23 HA -0.21 -0.02 0.37 -0.75 4.34 3.73 2g0uA3 ARG 23 HB2 -0.08 0.01 0.07 -0.04 1.90 1.85 2g0uA3 ARG 23 HB3 -0.08 0.17 0.11 -0.04 1.80 1.95 2g0uA3 ARG 23 HG2 -0.04 0.02 -0.01 -0.04 1.67 1.60 2g0uA3 ARG 23 HG3 -0.05 -0.00 -0.03 -0.04 1.67 1.54 2g0uA3 ARG 23 HD2 -0.02 -0.04 0.00 -0.04 3.22 3.13 2g0uA3 ARG 23 HD3 -0.06 -0.04 0.04 -0.04 3.22 3.12 2g0uA3 ALA 24 H -0.13 0.26 -0.61 -0.55 8.40 7.37 2g0uA3 ALA 24 HA -0.03 0.08 0.56 -0.75 4.34 4.19 2g0uA3 ALA 24 HB3 0.00 0.05 0.06 -0.04 1.41 1.48 2g0uA3 PHE 25 H -0.22 0.40 -0.09 -0.55 8.34 7.89 2g0uA3 PHE 25 HA 0.01 0.16 0.87 -0.75 4.62 4.91 2g0uA3 PHE 25 HB2 0.01 -0.02 0.16 -0.04 3.15 3.26 2g0uA3 PHE 25 HB3 0.01 0.02 0.11 -0.04 3.06 3.15 2g0uA3 PHE 25 HD2 0.01 -0.00 -0.09 -0.04 7.28 7.16 2g0uA3 PHE 25 HE2 0.01 -0.03 -0.01 -0.04 7.38 7.31 2g0uA3 PHE 25 HZ 0.01 -0.03 -0.00 -0.04 7.32 7.26 2g0uA3 ASP 26 H -0.38 0.36 -0.12 -0.55 8.40 7.72 2g0uA3 ASP 26 HA 0.03 0.07 0.46 -0.75 4.63 4.44 2g0uA3 ASP 26 HB2 -0.31 0.09 0.03 -0.04 2.71 2.47 2g0uA3 ASP 26 HB3 -0.13 0.19 0.07 -0.04 2.70 2.79 2g0uA3 ASP 27 H 0.03 0.25 -0.89 -0.55 8.40 7.24 2g0uA3 ASP 27 HA -0.00 0.01 0.29 -0.75 4.63 4.18 2g0uA3 ASP 27 HB2 0.02 0.20 0.08 -0.04 2.71 2.97 2g0uA3 ASP 27 HB3 0.04 0.04 0.04 -0.04 2.70 2.78 2g0uA3 GLY 28 H 0.06 0.23 -0.36 -0.55 8.43 7.81 2g0uA3 GLY 28 HA2 0.05 0.08 0.46 -0.51 4.01 4.09 2g0uA3 GLY 28 HA3 0.08 0.07 0.28 -0.51 4.01 3.92 2g0uA3 VAL 29 H 0.01 0.52 -0.18 -0.55 8.24 8.04 2g0uA3 VAL 29 HA -0.16 0.13 0.77 -0.75 4.13 4.12 2g0uA3 VAL 29 HB 0.02 0.05 0.04 -0.04 2.12 2.19 2g0uA3 VAL 29 HG13 -0.16 -0.01 0.05 -0.04 0.97 0.81 2g0uA3 VAL 29 HG23 0.13 0.03 -0.14 -0.04 0.95 0.93 2g0uA3 LYS 30 H -0.01 0.48 0.13 -0.55 8.42 8.46 2g0uA3 LYS 30 HA 0.00 -0.01 0.43 -0.75 4.32 4.00 2g0uA3 LYS 30 HB2 -0.02 0.10 -0.06 -0.04 1.87 1.85 2g0uA3 LYS 30 HB3 -0.01 0.13 0.09 -0.04 1.79 1.95 2g0uA3 LYS 30 HG2 -0.02 -0.04 -0.04 -0.04 1.46 1.33 2g0uA3 LYS 30 HG3 -0.02 -0.04 0.04 -0.04 1.46 1.40 2g0uA3 LYS 30 HD2 -0.03 0.15 -0.04 -0.04 1.69 1.73 2g0uA3 LYS 30 HD3 -0.02 0.02 -0.02 -0.04 1.68 1.62 2g0uA3 LYS 30 HE2 -0.02 -0.02 -0.04 -0.04 2.99 2.86 2g0uA3 LYS 30 HE3 -0.03 -0.03 -0.04 -0.04 2.99 2.85 2g0uA3 ASP 31 H -0.05 0.22 -0.51 -0.55 8.40 7.51 2g0uA3 ASP 31 HA -0.04 0.07 0.41 -0.75 4.63 4.31 2g0uA3 ASP 31 HB2 -0.06 0.08 0.03 -0.04 2.71 2.72 2g0uA3 ASP 31 HB3 -0.12 0.03 -0.03 -0.04 2.70 2.54 2g0uA3 LEU 32 H -0.08 0.50 -0.15 -0.55 8.37 8.09 2g0uA3 LEU 32 HA -0.05 0.08 0.61 -0.75 4.35 4.24 2g0uA3 LEU 32 HB2 -0.19 0.02 0.15 -0.04 1.64 1.58 2g0uA3 LEU 32 HB3 0.04 0.06 0.10 -0.04 1.64 1.81 2g0uA3 LEU 32 HG -0.09 0.01 0.03 -0.04 1.64 1.55 2g0uA3 LEU 32 HD13 -0.12 0.02 -0.05 -0.04 0.93 0.74 2g0uA3 LEU 32 HD23 0.10 -0.02 -0.01 -0.04 0.89 0.91 2g0uA3 ASN 33 H 0.02 0.33 -0.07 -0.55 8.53 8.26 2g0uA3 ASN 33 HA -0.21 0.04 0.46 -0.75 4.76 4.29 2g0uA3 ASN 33 HB2 0.12 0.01 0.07 -0.04 2.88 3.05 2g0uA3 ASN 33 HB3 -0.00 0.11 0.15 -0.04 2.79 3.01 2g0uA3 ASN 33 HD21 -0.03 0.04 -0.08 -0.04 7.03 6.93 2g0uA3 ASN 33 HD22 -0.04 0.00 -0.04 -0.04 7.74 7.62 2g0uA3 LYS 34 H -0.04 0.60 -0.21 -0.55 8.42 8.22 2g0uA3 LYS 34 HA -0.04 0.02 0.45 -0.75 4.32 4.00 2g0uA3 LYS 34 HB2 -0.03 0.07 0.10 -0.04 1.87 1.97 2g0uA3 LYS 34 HB3 -0.03 0.15 0.13 -0.04 1.79 1.99 2g0uA3 LYS 34 HG2 -0.02 -0.02 -0.13 -0.04 1.46 1.25 2g0uA3 LYS 34 HG3 -0.02 -0.03 0.03 -0.04 1.46 1.40 2g0uA3 LYS 34 HD2 -0.02 0.02 -0.01 -0.04 1.69 1.64 2g0uA3 LYS 34 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.59 2g0uA3 LYS 34 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 2g0uA3 LYS 34 HE3 -0.02 0.02 -0.05 -0.04 2.99 2.90 2g0uA3 GLN 35 H -0.04 0.32 -0.25 -0.55 8.47 7.95 2g0uA3 GLN 35 HA -0.02 0.03 0.47 -0.75 4.36 4.09 2g0uA3 GLN 35 HB2 -0.03 0.15 0.22 -0.04 2.15 2.45 2g0uA3 GLN 35 HB3 -0.02 -0.04 0.07 -0.04 2.02 1.99 2g0uA3 GLN 35 HG2 -0.02 -0.04 0.07 -0.04 2.40 2.37 2g0uA3 GLN 35 HG3 -0.03 0.13 0.15 -0.04 2.39 2.60 2g0uA3 GLN 35 HE21 -0.06 0.35 -0.19 -0.04 6.97 7.03 2g0uA3 GLN 35 HE22 -0.07 -0.05 -0.08 -0.04 7.69 7.45 2g0uA3 LEU 36 H -0.08 0.52 -0.19 -0.55 8.37 8.08 2g0uA3 LEU 36 HA -0.02 0.02 0.47 -0.75 4.35 4.07 2g0uA3 LEU 36 HB2 -0.21 0.05 0.05 -0.04 1.64 1.49 2g0uA3 LEU 36 HB3 -0.31 0.10 0.14 -0.04 1.64 1.53 2g0uA3 LEU 36 HG -0.14 -0.01 -0.09 -0.04 1.64 1.36 2g0uA3 LEU 36 HD13 -0.20 -0.03 -0.03 -0.04 0.93 0.64 2g0uA3 LEU 36 HD23 -0.71 -0.00 -0.03 -0.04 0.89 0.10 2g0uA3 GLN 37 H -0.06 0.66 -0.04 -0.55 8.47 8.48 2g0uA3 GLN 37 HA 0.00 0.02 0.54 -0.75 4.36 4.16 2g0uA3 GLN 37 HB2 -0.03 0.08 0.17 -0.04 2.15 2.33 2g0uA3 GLN 37 HB3 -0.02 -0.03 0.02 -0.04 2.02 1.95 2g0uA3 GLN 37 HG2 -0.02 -0.04 0.02 -0.04 2.40 2.32 2g0uA3 GLN 37 HG3 -0.07 0.09 0.05 -0.04 2.39 2.42 2g0uA3 GLN 37 HE21 -0.02 -0.01 -0.03 -0.04 6.97 6.87 2g0uA3 GLN 37 HE22 -0.02 -0.01 -0.04 -0.04 7.69 7.57 2g0uA3 ASP 38 H -0.02 0.56 -0.21 -0.55 8.40 8.18 2g0uA3 ASP 38 HA -0.01 0.02 0.55 -0.75 4.63 4.44 2g0uA3 ASP 38 HB2 -0.01 0.06 0.13 -0.04 2.71 2.84 2g0uA3 ASP 38 HB3 -0.01 0.15 0.19 -0.04 2.70 2.98 2g0uA3 ALA 39 H 0.02 0.48 -0.17 -0.55 8.40 8.19 2g0uA3 ALA 39 HA 0.02 -0.01 0.44 -0.75 4.34 4.04 2g0uA3 ALA 39 HB3 0.15 0.04 0.09 -0.04 1.41 1.65 2g0uA3 GLN 40 H 0.06 0.60 -0.14 -0.55 8.47 8.44 2g0uA3 GLN 40 HA -0.37 0.03 0.38 -0.75 4.36 3.64 2g0uA3 GLN 40 HB2 0.14 0.11 0.14 -0.04 2.15 2.49 2g0uA3 GLN 40 HB3 -0.01 0.08 0.09 -0.04 2.02 2.13 2g0uA3 GLN 40 HG2 -0.11 -0.01 0.02 -0.04 2.40 2.26 2g0uA3 GLN 40 HG3 -0.31 -0.01 0.05 -0.04 2.39 2.08 2g0uA3 GLN 40 HE21 0.28 -0.00 -0.01 -0.04 6.97 7.20 2g0uA3 GLN 40 HE22 0.13 -0.02 -0.02 -0.04 7.69 7.74 2g0uA3 ALA 41 H -0.04 0.45 -0.32 -0.55 8.40 7.95 2g0uA3 ALA 41 HA -0.05 0.04 0.78 -0.75 4.34 4.36 2g0uA3 ALA 41 HB3 -0.03 0.02 0.12 -0.04 1.41 1.48 2g0uA3 ASN 42 H -0.03 0.64 0.03 -0.55 8.53 8.62 2g0uA3 ASN 42 HA -0.03 0.03 0.56 -0.75 4.76 4.57 2g0uA3 ASN 42 HB2 -0.02 0.08 0.17 -0.04 2.88 3.06 2g0uA3 ASN 42 HB3 -0.02 -0.08 0.11 -0.04 2.79 2.76 2g0uA3 ASN 42 HD21 0.00 -0.05 -0.04 -0.04 7.03 6.90 2g0uA3 ASN 42 HD22 -0.00 -0.05 -0.12 -0.04 7.74 7.53 2g0uA3 LEU 43 H -0.09 0.59 -0.17 -0.55 8.37 8.15 2g0uA3 LEU 43 HA -0.09 0.09 0.42 -0.75 4.35 4.01 2g0uA3 LEU 43 HB2 -0.26 0.12 0.03 -0.04 1.64 1.48 2g0uA3 LEU 43 HB3 -0.31 0.10 0.04 -0.04 1.64 1.42 2g0uA3 LEU 43 HG -0.18 0.00 -0.02 -0.04 1.64 1.41 2g0uA3 LEU 43 HD13 -0.09 0.02 -0.30 -0.04 0.93 0.52 2g0uA3 LEU 43 HD23 -0.55 -0.00 -0.01 -0.04 0.89 0.28 2g0uA3 THR 44 H -0.09 0.24 -0.37 -0.55 8.28 7.50 2g0uA3 THR 44 HA -0.06 -0.00 0.34 -0.75 4.39 3.91 2g0uA3 THR 44 HB -0.04 0.03 0.23 -0.04 4.32 4.50 2g0uA3 THR 44 HG23 -0.03 -0.02 -0.06 -0.04 1.22 1.06 2g0uA3 LYS 45 H -0.04 0.50 -0.30 -0.55 8.42 8.02 2g0uA3 LYS 45 HA -0.02 -0.00 0.48 -0.75 4.32 4.01 2g0uA3 LYS 45 HB2 -0.03 0.16 0.12 -0.04 1.87 2.09 2g0uA3 LYS 45 HB3 -0.02 -0.08 0.05 -0.04 1.79 1.71 2g0uA3 LYS 45 HG2 -0.02 -0.05 0.04 -0.04 1.46 1.39 2g0uA3 LYS 45 HG3 -0.02 0.14 0.06 -0.04 1.46 1.60 2g0uA3 LYS 45 HD2 -0.02 -0.05 -0.02 -0.04 1.69 1.57 2g0uA3 LYS 45 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.62 2g0uA3 LYS 45 HE2 -0.01 0.01 0.02 -0.04 2.99 2.97 2g0uA3 LYS 45 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.94 2g0uA3 ASN 46 H -0.04 0.28 -0.51 -0.55 8.53 7.71 2g0uA3 ASN 46 HA -0.02 0.11 0.48 -0.75 4.76 4.57 2g0uA3 ASN 46 HB2 -0.02 0.11 -0.10 -0.04 2.88 2.83 2g0uA3 ASN 46 HB3 -0.02 -0.07 0.17 -0.04 2.79 2.83 2g0uA3 ASN 46 HD21 -0.01 0.00 0.04 -0.04 7.03 7.02 2g0uA3 ASN 46 HD22 -0.01 -0.01 0.02 -0.04 7.74 7.70 2g0uA3 PRO 47 HA -0.08 0.15 0.29 -0.51 4.44 4.30 2g0uA3 PRO 47 HB2 -0.03 -0.06 0.05 -0.04 2.28 2.20 2g0uA3 PRO 47 HB3 -0.04 -0.01 0.09 -0.04 2.02 2.02 2g0uA3 PRO 47 HG2 -0.03 -0.03 0.07 -0.04 2.03 2.00 2g0uA3 PRO 47 HG3 -0.04 0.07 0.08 -0.04 2.03 2.09 2g0uA3 PRO 47 HD2 -0.03 0.02 0.12 -0.04 3.68 3.75 2g0uA3 PRO 47 HD3 -0.04 0.39 -0.12 -0.04 3.65 3.84 2g0uA3 SER 48 H -0.02 0.07 -0.27 -0.55 8.46 7.69 2g0uA3 SER 48 HA -0.02 0.19 0.63 -0.75 4.49 4.54 2g0uA3 SER 48 HB2 0.00 0.01 0.14 -0.04 3.95 4.06 2g0uA3 SER 48 HB3 -0.01 0.06 -0.16 -0.04 3.93 3.78 2g0uA3 ASP 49 H -0.02 0.68 0.01 -0.55 8.40 8.52 2g0uA3 ASP 49 HA -0.01 0.12 0.64 -0.75 4.63 4.63 2g0uA3 ASP 49 HB2 -0.01 0.05 0.18 -0.04 2.71 2.89 2g0uA3 ASP 49 HB3 -0.02 0.24 0.24 -0.04 2.70 3.12 2g0uA3 PRO 50 HA 0.01 0.15 0.22 -0.51 4.44 4.31 2g0uA3 PRO 50 HB2 0.01 0.02 0.03 -0.04 2.28 2.30 2g0uA3 PRO 50 HB3 0.01 0.12 0.13 -0.04 2.02 2.24 2g0uA3 PRO 50 HG2 0.00 -0.02 0.12 -0.04 2.03 2.09 2g0uA3 PRO 50 HG3 0.00 0.09 0.12 -0.04 2.03 2.21 2g0uA3 PRO 50 HD2 -0.00 0.03 0.27 -0.04 3.68 3.94 2g0uA3 PRO 50 HD3 0.00 0.31 0.35 -0.04 3.65 4.27 2g0uA3 THR 51 H 0.00 0.13 -0.17 -0.55 8.28 7.70 2g0uA3 THR 51 HA 0.01 0.12 0.66 -0.75 4.39 4.42 2g0uA3 THR 51 HB 0.00 -0.01 0.09 -0.04 4.32 4.36 2g0uA3 THR 51 HG23 0.01 0.02 -0.11 -0.04 1.22 1.09 2g0uA3 ALA 52 H -0.00 0.07 -0.20 -0.55 8.40 7.73 2g0uA3 ALA 52 HA 0.00 0.03 0.48 -0.75 4.34 4.09 2g0uA3 ALA 52 HB3 -0.03 0.06 -0.08 -0.04 1.41 1.32 2g0uA3 LEU 53 H 0.01 0.63 -0.21 -0.55 8.37 8.25 2g0uA3 LEU 53 HA 0.07 0.06 0.41 -0.75 4.35 4.14 2g0uA3 LEU 53 HB2 0.00 0.12 -0.05 -0.04 1.64 1.67 2g0uA3 LEU 53 HB3 0.03 0.00 0.01 -0.04 1.64 1.64 2g0uA3 LEU 53 HG 0.06 -0.01 -0.04 -0.04 1.64 1.60 2g0uA3 LEU 53 HD13 0.13 -0.02 0.05 -0.04 0.93 1.05 2g0uA3 LEU 53 HD23 0.01 0.08 0.05 -0.04 0.89 0.99 2g0uA3 ALA 54 H 0.03 0.49 -0.18 -0.55 8.40 8.20 2g0uA3 ALA 54 HA 0.04 0.02 0.50 -0.75 4.34 4.15 2g0uA3 ALA 54 HB3 0.02 0.01 0.18 -0.04 1.41 1.58 2g0uA3 ASN 55 H 0.04 0.61 -0.28 -0.55 8.53 8.36 2g0uA3 ASN 55 HA 0.04 -0.00 0.41 -0.75 4.76 4.44 2g0uA3 ASN 55 HB2 0.03 0.03 0.11 -0.04 2.88 3.00 2g0uA3 ASN 55 HB3 0.04 0.13 0.24 -0.04 2.79 3.16 2g0uA3 ASN 55 HD21 0.04 0.10 0.09 -0.04 7.03 7.22 2g0uA3 ASN 55 HD22 0.03 -0.03 -0.03 -0.04 7.74 7.66 2g0uA3 TYR 56 H 0.15 0.74 0.00 -0.55 8.29 8.62 2g0uA3 TYR 56 HA -0.02 -0.05 0.51 -0.75 4.56 4.25 2g0uA3 TYR 56 HB2 -0.02 0.00 -0.00 -0.04 3.06 3.00 2g0uA3 TYR 56 HB3 -0.01 0.12 0.17 -0.04 2.98 3.22 2g0uA3 TYR 56 HD2 -0.02 0.04 -0.02 -0.04 7.15 7.11 2g0uA3 TYR 56 HE2 -0.02 -0.00 -0.02 -0.04 6.85 6.77 2g0uA3 GLN 57 H 0.13 0.66 -0.24 -0.55 8.47 8.48 2g0uA3 GLN 57 HA -0.07 -0.02 0.35 -0.75 4.36 3.87 2g0uA3 GLN 57 HB2 0.04 0.11 0.19 -0.04 2.15 2.45 2g0uA3 GLN 57 HB3 0.01 -0.06 0.02 -0.04 2.02 1.95 2g0uA3 GLN 57 HG2 0.12 0.10 0.05 -0.04 2.40 2.63 2g0uA3 GLN 57 HG3 0.05 -0.02 -0.01 -0.04 2.39 2.37 2g0uA3 GLN 57 HE21 0.12 0.04 -0.06 -0.04 6.97 7.03 2g0uA3 GLN 57 HE22 -0.00 -0.04 -0.06 -0.04 7.69 7.54 2g0uA3 MET 58 H 0.03 0.64 -0.12 -0.55 8.47 8.47 2g0uA3 MET 58 HA 0.01 -0.00 0.50 -0.75 4.52 4.27 2g0uA3 MET 58 HB2 0.02 0.04 0.15 -0.04 2.15 2.32 2g0uA3 MET 58 HB3 0.02 0.09 0.25 -0.04 2.03 2.36 2g0uA3 MET 58 HG2 0.01 -0.05 0.05 -0.04 2.63 2.60 2g0uA3 MET 58 HG3 0.02 -0.01 0.02 -0.04 2.56 2.54 2g0uA3 MET 58 HE3 0.02 0.01 0.01 -0.04 2.10 2.09 2g0uA3 ILE 59 H 0.01 0.76 0.05 -0.55 8.25 8.53 2g0uA3 ILE 59 HA 0.01 0.00 0.49 -0.75 4.18 3.93 2g0uA3 ILE 59 HB 0.01 0.13 0.15 -0.04 1.89 2.13 2g0uA3 ILE 59 HG12 0.01 -0.06 0.01 -0.04 1.49 1.41 2g0uA3 ILE 59 HG13 0.02 0.08 0.08 -0.04 1.21 1.35 2g0uA3 ILE 59 HG23 -0.02 -0.02 -0.18 -0.04 0.93 0.67 2g0uA3 ILE 59 HD13 0.02 -0.00 -0.08 -0.04 0.88 0.78 2g0uA3 MET 60 H -0.08 0.68 -0.14 -0.55 8.47 8.38 2g0uA3 MET 60 HA -0.00 -0.05 0.48 -0.75 4.52 4.19 2g0uA3 MET 60 HB2 -0.41 0.14 0.12 -0.04 2.15 1.97 2g0uA3 MET 60 HB3 -0.17 0.08 0.09 -0.04 2.03 1.99 2g0uA3 MET 60 HG2 -0.04 -0.05 -0.02 -0.04 2.63 2.49 2g0uA3 MET 60 HG3 -0.11 -0.06 0.07 -0.04 2.56 2.41 2g0uA3 MET 60 HE3 -0.90 0.00 -0.03 -0.04 2.10 1.13 2g0uA3 SER 61 H -0.01 0.56 -0.19 -0.55 8.46 8.27 2g0uA3 SER 61 HA 0.00 -0.00 0.52 -0.75 4.49 4.26 2g0uA3 SER 61 HB2 -0.00 0.11 0.19 -0.04 3.95 4.20 2g0uA3 SER 61 HB3 0.01 0.16 0.23 -0.04 3.93 4.29 2g0uA3 GLU 62 H 0.03 0.47 -0.13 -0.55 8.60 8.43 2g0uA3 GLU 62 HA 0.05 0.01 0.47 -0.75 4.29 4.07 2g0uA3 GLU 62 HB2 0.05 0.12 0.20 -0.04 2.09 2.42 2g0uA3 GLU 62 HB3 0.06 -0.06 0.06 -0.04 1.99 2.01 2g0uA3 GLU 62 HG2 0.03 -0.04 0.04 -0.04 2.34 2.33 2g0uA3 GLU 62 HG3 0.03 0.19 0.10 -0.04 2.34 2.61 2g0uA3 TYR 63 H 0.14 0.71 -0.03 -0.55 8.29 8.56 2g0uA3 TYR 63 HA 0.01 -0.03 0.41 -0.75 4.56 4.19 2g0uA3 TYR 63 HB2 -0.04 0.05 0.07 -0.04 3.06 3.10 2g0uA3 TYR 63 HB3 -0.05 0.07 0.21 -0.04 2.98 3.17 2g0uA3 TYR 63 HD2 -0.04 0.01 -0.08 -0.04 7.15 6.99 2g0uA3 TYR 63 HE2 -0.02 -0.01 -0.05 -0.04 6.85 6.72 2g0uA3 ASN 64 H 0.08 0.73 -0.10 -0.55 8.53 8.70 2g0uA3 ASN 64 HA -0.20 -0.01 0.33 -0.75 4.76 4.12 2g0uA3 ASN 64 HB2 0.02 0.03 0.13 -0.04 2.88 3.02 2g0uA3 ASN 64 HB3 -0.01 0.11 0.16 -0.04 2.79 3.01 2g0uA3 ASN 64 HD21 -0.03 0.05 -0.06 -0.04 7.03 6.95 2g0uA3 ASN 64 HD22 -0.04 -0.03 -0.04 -0.04 7.74 7.59 2g0uA3 LEU 65 H -0.00 0.49 -0.17 -0.55 8.37 8.14 2g0uA3 LEU 65 HA -0.04 0.01 0.52 -0.75 4.35 4.09 2g0uA3 LEU 65 HB2 -0.00 0.09 0.16 -0.04 1.64 1.86 2g0uA3 LEU 65 HB3 0.03 0.10 0.20 -0.04 1.64 1.92 2g0uA3 LEU 65 HG -0.03 -0.05 0.05 -0.04 1.64 1.58 2g0uA3 LEU 65 HD13 0.00 -0.00 -0.00 -0.04 0.93 0.88 2g0uA3 LEU 65 HD23 -0.02 -0.02 -0.15 -0.04 0.89 0.66 2g0uA3 TYR 66 H 0.08 0.66 -0.07 -0.55 8.29 8.41 2g0uA3 TYR 66 HA -0.05 -0.00 0.43 -0.75 4.56 4.19 2g0uA3 TYR 66 HB2 -0.03 0.12 0.16 -0.04 3.06 3.26 2g0uA3 TYR 66 HB3 -0.08 0.05 0.13 -0.04 2.98 3.04 2g0uA3 TYR 66 HD2 -0.04 0.01 -0.08 -0.04 7.15 7.00 2g0uA3 TYR 66 HE2 -0.01 -0.00 -0.02 -0.04 6.85 6.78 2g0uA3 ARG 67 H -0.11 0.65 -0.11 -0.55 8.46 8.34 2g0uA3 ARG 67 HA -0.06 -0.03 0.48 -0.75 4.34 3.97 2g0uA3 ARG 67 HB2 -0.25 0.15 0.20 -0.04 1.90 1.96 2g0uA3 ARG 67 HB3 -0.17 -0.05 0.04 -0.04 1.80 1.57 2g0uA3 ARG 67 HG2 -0.56 -0.01 0.06 -0.04 1.67 1.11 2g0uA3 ARG 67 HG3 -1.08 -0.01 -0.07 -0.04 1.67 0.46 2g0uA3 ARG 67 HD2 -0.37 -0.03 -0.02 -0.04 3.22 2.75 2g0uA3 ARG 67 HD3 -0.22 -0.00 -0.01 -0.04 3.22 2.96 2g0uA3 ASN 68 H -0.09 0.54 -0.13 -0.55 8.53 8.30 2g0uA3 ASN 68 HA -0.06 -0.01 0.57 -0.75 4.76 4.51 2g0uA3 ASN 68 HB2 -0.06 0.02 0.15 -0.04 2.88 2.95 2g0uA3 ASN 68 HB3 -0.06 0.17 0.21 -0.04 2.79 3.06 2g0uA3 ASN 68 HD21 -0.05 0.06 -0.08 -0.04 7.03 6.92 2g0uA3 ASN 68 HD22 -0.04 -0.03 -0.05 -0.04 7.74 7.58 2g0uA3 ALA 69 H -0.14 0.58 -0.08 -0.55 8.40 8.22 2g0uA3 ALA 69 HA -0.13 0.00 0.45 -0.75 4.34 3.91 2g0uA3 ALA 69 HB3 -0.34 0.03 0.11 -0.04 1.41 1.17 2g0uA3 GLN 70 H -0.16 0.66 -0.12 -0.55 8.47 8.30 2g0uA3 GLN 70 HA -0.07 0.01 0.50 -0.75 4.36 4.05 2g0uA3 GLN 70 HB2 0.07 0.02 0.11 -0.04 2.15 2.31 2g0uA3 GLN 70 HB3 0.01 0.16 0.18 -0.04 2.02 2.32 2g0uA3 GLN 70 HG2 0.09 -0.03 -0.01 -0.04 2.40 2.41 2g0uA3 GLN 70 HG3 0.06 -0.01 -0.17 -0.04 2.39 2.23 2g0uA3 GLN 70 HE21 0.03 -0.06 0.12 -0.04 6.97 7.01 2g0uA3 GLN 70 HE22 0.06 0.01 0.01 -0.04 7.69 7.72 2g0uA3 SER 71 H -0.04 0.42 -0.12 -0.55 8.46 8.18 2g0uA3 SER 71 HA -0.00 0.01 0.50 -0.75 4.49 4.24 2g0uA3 SER 71 HB2 -0.03 0.15 0.17 -0.04 3.95 4.21 2g0uA3 SER 71 HB3 -0.01 -0.05 0.08 -0.04 3.93 3.91 2g0uA3 SER 72 H -0.05 0.52 -0.15 -0.55 8.46 8.22 2g0uA3 SER 72 HA -0.03 -0.00 0.47 -0.75 4.49 4.17 2g0uA3 SER 72 HB2 -0.07 0.10 0.17 -0.04 3.95 4.11 2g0uA3 SER 72 HB3 -0.05 -0.04 0.03 -0.04 3.93 3.83 2g0uA3 ALA 73 H -0.06 0.67 -0.08 -0.55 8.40 8.38 2g0uA3 ALA 73 HA -0.03 -0.00 0.36 -0.75 4.34 3.91 2g0uA3 ALA 73 HB3 -0.04 0.03 0.11 -0.04 1.41 1.46 2g0uA3 VAL 74 H -0.01 0.41 -0.30 -0.55 8.24 7.79 2g0uA3 VAL 74 HA -0.00 0.02 0.52 -0.75 4.13 3.91 2g0uA3 VAL 74 HB 0.00 0.12 0.22 -0.04 2.12 2.42 2g0uA3 VAL 74 HG13 -0.00 -0.02 -0.05 -0.04 0.97 0.85 2g0uA3 VAL 74 HG23 0.01 -0.01 0.03 -0.04 0.95 0.95 2g0uA3 LYS 75 H -0.01 0.60 0.02 -0.55 8.42 8.47 2g0uA3 LYS 75 HA -0.01 0.03 0.43 -0.75 4.32 4.02 2g0uA3 LYS 75 HB2 -0.01 -0.05 0.11 -0.04 1.87 1.88 2g0uA3 LYS 75 HB3 -0.01 0.08 0.15 -0.04 1.79 1.96 2g0uA3 LYS 75 HG2 -0.02 0.13 0.16 -0.04 1.46 1.68 2g0uA3 LYS 75 HG3 -0.01 -0.03 -0.22 -0.04 1.46 1.16 2g0uA3 LYS 75 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.59 2g0uA3 LYS 75 HD3 -0.02 0.00 -0.04 -0.04 1.68 1.58 2g0uA3 LYS 75 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.88 2g0uA3 LYS 75 HE3 -0.02 -0.02 0.01 -0.04 2.99 2.92 2g0uA3 SER 76 H -0.02 0.58 -0.21 -0.55 8.46 8.27 2g0uA3 SER 76 HA -0.01 0.10 0.56 -0.75 4.49 4.38 2g0uA3 SER 76 HB2 -0.02 0.15 0.00 -0.04 3.95 4.04 2g0uA3 SER 76 HB3 -0.02 -0.07 0.07 -0.04 3.93 3.87 2g0uA3 MET 77 H -0.01 0.39 -0.32 -0.55 8.47 7.98 2g0uA3 MET 77 HA -0.01 0.01 0.43 -0.75 4.52 4.21 2g0uA3 MET 77 HB2 -0.00 -0.08 0.14 -0.04 2.15 2.16 2g0uA3 MET 77 HB3 -0.01 0.26 0.23 -0.04 2.03 2.47 2g0uA3 MET 77 HG2 -0.01 0.02 0.10 -0.04 2.63 2.70 2g0uA3 MET 77 HG3 -0.01 0.12 0.09 -0.04 2.56 2.72 2g0uA3 MET 77 HE3 -0.01 -0.01 -0.03 -0.04 2.10 2.02 2g0uA3 LYS 78 H -0.01 0.23 -0.26 -0.55 8.42 7.83 2g0uA3 LYS 78 HA -0.01 0.05 0.41 -0.75 4.32 4.02 2g0uA3 LYS 78 HB2 -0.01 0.01 0.10 -0.04 1.87 1.94 2g0uA3 LYS 78 HB3 -0.01 0.01 0.09 -0.04 1.79 1.85 2g0uA3 LYS 78 HG2 -0.01 0.05 -0.00 -0.04 1.46 1.46 2g0uA3 LYS 78 HG3 -0.01 0.03 -0.16 -0.04 1.46 1.28 2g0uA3 LYS 78 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.60 2g0uA3 LYS 78 HD3 -0.01 -0.01 0.03 -0.04 1.68 1.65 2g0uA3 LYS 78 HE2 -0.01 -0.02 0.00 -0.04 2.99 2.93 2g0uA3 LYS 78 HE3 -0.01 -0.05 0.01 -0.04 2.99 2.91 2g0uA3 ASP 79 H -0.01 0.56 -0.50 -0.55 8.40 7.91 2g0uA3 ASP 79 HA -0.01 0.11 0.70 -0.75 4.63 4.68 2g0uA3 ASP 79 HB2 -0.01 -0.03 -0.13 -0.04 2.71 2.50 2g0uA3 ASP 79 HB3 -0.01 0.09 0.06 -0.04 2.70 2.80 2g0uA3 ILE 80 H -0.01 0.28 0.01 -0.55 8.25 7.98 2g0uA3 ILE 80 HA -0.01 0.14 0.74 -0.75 4.18 4.30 2g0uA3 ILE 80 HB -0.01 0.04 0.16 -0.04 1.89 2.04 2g0uA3 ILE 80 HG12 -0.01 -0.00 -0.05 -0.04 1.49 1.39 2g0uA3 ILE 80 HG13 -0.01 0.10 -0.39 -0.04 1.21 0.87 2g0uA3 ILE 80 HG23 -0.01 -0.01 -0.04 -0.04 0.93 0.84 2g0uA3 ILE 80 HD13 -0.02 0.01 -0.14 -0.04 0.88 0.69 2g0uA3 ASP 81 H -0.00 0.62 0.32 -0.55 8.40 8.79 2g0uA3 ASP 81 HA -0.00 0.07 0.49 -0.75 4.63 4.44 2g0uA3 ASP 81 HB2 -0.00 0.02 0.17 -0.04 2.71 2.87 2g0uA3 ASP 81 HB3 -0.00 0.02 0.10 -0.04 2.70 2.78 2g0uA3 SER 82 H -0.00 0.01 -0.48 -0.55 8.46 7.44 2g0uA3 SER 82 HA -0.00 0.11 0.48 -0.75 4.49 4.32 2g0uA3 SER 82 HB2 -0.00 0.01 0.06 -0.04 3.95 3.97 2g0uA3 SER 82 HB3 -0.00 0.05 0.03 -0.04 3.93 3.96 2g0uA3 SER 83 H -0.00 0.25 -0.42 -0.55 8.46 7.74 2g0uA3 SER 83 HA -0.00 0.14 0.71 -0.75 4.49 4.59 2g0uA3 SER 83 HB2 -0.00 -0.05 0.05 -0.04 3.95 3.91 2g0uA3 SER 83 HB3 -0.00 -0.00 -0.26 -0.04 3.93 3.62 2g0uA3 ILE 84 H -0.00 0.35 0.15 -0.55 8.25 8.19 2g0uA3 ILE 84 HA 0.01 -0.06 0.50 -0.75 4.18 3.88 2g0uA3 ILE 84 HB 0.00 0.02 0.11 -0.04 1.89 1.99 2g0uA3 ILE 84 HG12 0.01 -0.03 0.02 -0.04 1.49 1.44 2g0uA3 ILE 84 HG13 0.00 0.17 -0.01 -0.04 1.21 1.33 2g0uA3 ILE 84 HG23 -0.00 0.02 0.02 -0.04 0.93 0.92 2g0uA3 ILE 84 HD13 0.03 -0.05 0.08 -0.04 0.88 0.90 2g0uA3 LEU 85 H 0.03 0.02 0.19 -0.55 8.37 8.07 2g0uA3 LEU 85 HA -0.00 0.12 0.44 -0.75 4.35 4.15 2g0uA3 LEU 85 HB2 -0.00 -0.06 0.15 -0.04 1.64 1.69 2g0uA3 LEU 85 HB3 0.04 0.04 0.17 -0.04 1.64 1.85 2g0uA3 LEU 85 HG -0.04 -0.07 -0.11 -0.04 1.64 1.38 2g0uA3 LEU 85 HD13 -0.06 -0.02 0.00 -0.04 0.93 0.81 2g0uA3 LEU 85 HD23 0.10 -0.00 0.08 -0.04 0.89 1.04 2g0uA3 GLU 86 H -0.02 0.11 0.14 -0.55 8.60 8.28 2g0uA3 GLU 86 HA -0.06 0.21 0.54 -0.75 4.29 4.23 2g0uA3 GLU 86 HB2 -0.02 -0.04 0.11 -0.04 2.09 2.10 2g0uA3 GLU 86 HB3 -0.02 -0.00 0.18 -0.04 1.99 2.10 2g0uA3 GLU 86 HG2 -0.02 0.10 -0.09 -0.04 2.34 2.28 2g0uA3 GLU 86 HG3 -0.02 0.01 -0.04 -0.04 2.34 2.25 2g0uA3 HIS 87 H -0.07 0.21 -0.27 -0.55 8.41 7.73 2g0uA3 HIS 87 HA -0.25 0.18 0.65 -0.75 4.63 4.46 2g0uA3 HIS 87 HB2 -0.08 0.09 -0.19 -0.04 3.26 3.04 2g0uA3 HIS 87 HB3 -0.10 -0.05 -0.03 -0.04 3.20 2.98 2g0uA3 HIS 87 HD2 -0.02 -0.01 -0.04 -0.04 6.97 6.86 2g0uA3 HIS 87 HE1 0.05 0.04 -0.00 -0.04 7.75 7.80 2g0uA3 HIS 88 H -1.00 0.19 0.06 -0.55 8.41 7.11 2g0uA3 HIS 88 HA -0.23 0.19 0.65 -0.75 4.63 4.49 2g0uA3 HIS 88 HB2 -0.29 -0.01 0.11 -0.04 3.26 3.03 2g0uA3 HIS 88 HB3 -0.25 0.08 0.16 -0.04 3.20 3.15 2g0uA3 HIS 88 HD2 -0.04 -0.00 -0.01 -0.04 6.97 6.87 2g0uA3 HIS 88 HE1 -0.03 0.02 -0.07 -0.04 7.75 7.62 2g0uA3 HIS 89 H -0.26 0.12 -0.32 -0.55 8.41 7.41 2g0uA3 HIS 89 HA -0.15 0.07 0.40 -0.75 4.63 4.19 2g0uA3 HIS 89 HB2 -0.05 -0.04 0.04 -0.04 3.26 3.18 2g0uA3 HIS 89 HB3 -0.45 -0.00 0.02 -0.04 3.20 2.73 2g0uA3 HIS 89 HD2 -0.26 -0.01 -0.13 -0.04 6.97 6.53 2g0uA3 HIS 89 HE1 0.03 -0.00 0.00 -0.04 7.75 7.74 2g0uA3 HIS 90 H -0.28 0.02 -0.20 -0.55 8.41 7.41 2g0uA3 HIS 90 HA -0.05 0.09 0.60 -0.75 4.63 4.52 2g0uA3 HIS 90 HB2 -0.09 0.00 -0.00 -0.04 3.26 3.13 2g0uA3 HIS 90 HB3 -0.02 0.04 0.01 -0.04 3.20 3.20 2g0uA3 HIS 90 HD2 0.10 0.05 -0.05 -0.04 6.97 7.03 2g0uA3 HIS 90 HE1 0.05 -0.00 0.01 -0.04 7.75 7.76 2g0uA3 HIS 91 H 0.18 0.22 0.20 -0.55 8.41 8.47 2g0uA3 HIS 91 HA -0.01 0.14 0.66 -0.75 4.63 4.66 2g0uA3 HIS 91 HB2 0.02 -0.02 -0.01 -0.04 3.26 3.21 2g0uA3 HIS 91 HB3 0.02 -0.02 0.04 -0.04 3.20 3.21 2g0uA3 HIS 91 HD2 -0.09 0.05 -0.18 -0.04 6.97 6.71 2g0uA3 HIS 91 HE1 -0.04 -0.06 -0.01 -0.04 7.75 7.60 2g0uA3 HIS 92 H 0.20 0.27 0.05 -0.55 8.41 8.38 2g0uA3 HIS 92 HA 0.04 0.19 0.55 -0.75 4.63 4.65 2g0uA3 HIS 92 HB2 0.04 0.00 0.02 -0.04 3.26 3.29 2g0uA3 HIS 92 HB3 0.02 0.03 0.07 -0.04 3.20 3.28 2g0uA3 HIS 92 HD2 0.03 0.01 0.01 -0.04 6.97 6.97 2g0uA3 HIS 92 HE1 0.02 -0.02 -0.04 -0.04 7.75 7.67