============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 5 0.900 65.434 -3.807 15.850 -99.200 -91.000 PHE 7 1.000 62.982 1.824 10.428 -99.200 -91.000 TRP 16 1.040 62.390 23.631 14.601 -99.200 -91.000 TRP6 16 1.020 63.940 25.388 14.456 -99.200 -91.000 HIS 23 0.900 65.480 7.630 13.250 -99.200 -91.000 TYR 28 0.840 63.104 -8.629 23.858 -99.200 -91.000 HIS 29 0.900 60.203 -0.610 23.872 -99.200 -91.000 TYR 33 0.840 53.645 5.860 21.022 -99.200 -91.000 TYR 36 0.840 46.139 10.775 16.623 -99.200 -91.000 TRP 46 1.040 50.586 14.287 14.000 -99.200 -91.000 TRP6 46 1.020 52.828 13.976 14.537 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2h5fA1 VAL 3 HA 0.02 -0.02 0.16 -0.75 4.13 3.54 2h5fA1 VAL 3 HB 0.01 0.04 0.08 -0.04 2.12 2.22 2h5fA1 VAL 3 HG13 0.01 -0.05 0.08 -0.04 0.97 0.97 2h5fA1 VAL 3 HG23 0.01 -0.05 0.08 -0.04 0.95 0.95 2h5fA1 GLY 4 H 0.02 0.09 0.10 -0.55 8.43 8.09 2h5fA1 GLY 4 HA2 0.02 -0.01 0.28 -0.51 4.01 3.80 2h5fA1 GLY 4 HA3 0.01 0.06 0.45 -0.51 4.01 4.02 2h5fA1 LEU 5 H 0.01 -0.07 -0.22 -0.55 8.37 7.54 2h5fA1 LEU 5 HA -0.08 0.12 0.16 -0.75 4.35 3.80 2h5fA1 LEU 5 HB2 -0.04 -0.09 0.06 -0.04 1.64 1.53 2h5fA1 LEU 5 HB3 -0.25 0.05 -0.05 -0.04 1.64 1.35 2h5fA1 LEU 5 HG -0.07 0.02 0.00 -0.04 1.64 1.55 2h5fA1 LEU 5 HD13 0.04 -0.02 -0.07 -0.04 0.93 0.84 2h5fA1 LEU 5 HD23 0.04 -0.02 0.01 -0.04 0.89 0.88 2h5fA1 PRO 6 HA -0.19 0.09 0.52 -0.51 4.44 4.36 2h5fA1 PRO 6 HB2 -0.08 -0.02 0.03 -0.04 2.28 2.17 2h5fA1 PRO 6 HB3 -0.07 0.06 0.13 -0.04 2.02 2.10 2h5fA1 PRO 6 HG2 -0.45 -0.07 0.14 -0.04 2.03 1.61 2h5fA1 PRO 6 HG3 0.02 0.06 0.09 -0.04 2.03 2.16 2h5fA1 PRO 6 HD2 -0.26 0.05 0.19 -0.04 3.68 3.62 2h5fA1 PRO 6 HD3 -0.06 0.21 0.17 -0.04 3.65 3.93 2h5fA1 HIS 7 H -0.45 0.33 0.23 -0.55 8.41 7.97 2h5fA1 HIS 7 HA -0.02 -0.04 0.26 -0.75 4.63 4.07 2h5fA1 HIS 7 HB2 -0.01 0.17 -0.14 -0.04 3.26 3.24 2h5fA1 HIS 7 HB3 -0.08 -0.04 -0.25 -0.04 3.20 2.79 2h5fA1 HIS 7 HD2 -0.05 0.22 -0.12 -0.04 6.97 6.97 2h5fA1 HIS 7 HE1 0.07 -0.08 -0.04 -0.04 7.75 7.65 2h5fA1 GLY 8 H 0.16 0.66 0.16 -0.55 8.43 8.87 2h5fA1 GLY 8 HA2 0.09 0.05 0.58 -0.51 4.01 4.22 2h5fA1 GLY 8 HA3 0.12 0.06 0.31 -0.51 4.01 4.00 2h5fA1 PHE 9 H 0.18 0.20 -0.00 -0.55 8.34 8.16 2h5fA1 PHE 9 HA 0.07 0.28 0.66 -0.75 4.62 4.87 2h5fA1 PHE 9 HB2 0.06 0.10 -0.08 -0.04 3.15 3.19 2h5fA1 PHE 9 HB3 0.01 -0.15 0.16 -0.04 3.06 3.04 2h5fA1 PHE 9 HD2 0.02 -0.07 -0.19 -0.04 7.28 7.00 2h5fA1 PHE 9 HE2 -0.02 -0.00 -0.15 -0.04 7.38 7.16 2h5fA1 PHE 9 HZ -0.07 0.12 -0.23 -0.04 7.32 7.10 2h5fA1 CYS 10 H -0.30 0.66 0.14 -0.55 8.50 8.45 2h5fA1 CYS 10 HA -0.09 -0.09 0.75 -0.75 4.58 4.40 2h5fA1 CYS 10 HB2 -0.09 0.09 -0.31 -0.04 2.97 2.62 2h5fA1 CYS 10 HB3 -0.10 0.01 0.07 -0.04 2.97 2.91 2h5fA1 ILE 11 H -0.14 -0.00 0.03 -0.55 8.25 7.59 2h5fA1 ILE 11 HA -0.16 0.23 0.52 -0.75 4.18 4.01 2h5fA1 ILE 11 HB -0.18 -0.08 -0.06 -0.04 1.89 1.53 2h5fA1 ILE 11 HG23 -0.10 0.04 -0.17 -0.04 0.93 0.67 2h5fA1 GLN 12 H -0.01 0.28 0.04 -0.55 8.47 8.24 2h5fA1 GLN 12 HA -0.06 0.28 0.66 -0.75 4.36 4.48 2h5fA1 GLN 12 HB2 0.04 0.00 0.13 -0.04 2.15 2.28 2h5fA1 GLN 12 HB3 0.01 -0.02 0.06 -0.04 2.02 2.03 2h5fA1 GLN 12 HG2 -0.03 -0.14 -0.13 -0.04 2.40 2.06 2h5fA1 GLN 12 HG3 -0.07 0.09 -0.68 -0.04 2.39 1.69 2h5fA1 GLN 12 HE21 -0.03 0.44 -0.45 -0.04 6.97 6.89 2h5fA1 GLN 12 HE22 -0.09 0.12 -0.20 -0.04 7.69 7.47 2h5fA1 CYS 13 H 0.01 0.62 0.26 -0.55 8.50 8.84 2h5fA1 CYS 13 HA 0.06 0.04 0.66 -0.75 4.58 4.59 2h5fA1 CYS 13 HB2 0.11 0.04 -0.09 -0.04 2.97 3.00 2h5fA1 CYS 13 HB3 0.08 0.06 -0.45 -0.04 2.97 2.61 2h5fA1 ASN 14 H 0.06 0.13 0.17 -0.55 8.53 8.34 2h5fA1 ASN 14 HA 0.07 0.24 0.97 -0.75 4.76 5.29 2h5fA1 ASN 14 HB2 0.02 -0.05 0.14 -0.04 2.88 2.95 2h5fA1 ASN 14 HB3 -0.01 -0.04 0.06 -0.04 2.79 2.76 2h5fA1 ASN 14 HD21 0.03 0.04 -0.03 -0.04 7.03 7.03 2h5fA1 ASN 14 HD22 0.02 -0.04 0.01 -0.04 7.74 7.69 2h5fA1 ARG 15 H -0.16 0.61 0.21 -0.55 8.46 8.57 2h5fA1 ARG 15 HA -0.10 0.04 0.10 -0.75 4.34 3.63 2h5fA1 ARG 15 HB2 -1.78 -0.04 -0.05 -0.04 1.90 -0.01 2h5fA1 ARG 15 HB3 -0.59 0.00 0.22 -0.04 1.80 1.39 2h5fA1 ARG 15 HG2 -0.41 0.00 -0.21 -0.04 1.67 1.01 2h5fA1 ARG 15 HG3 -0.62 -0.04 -0.00 -0.04 1.67 0.97 2h5fA1 ARG 15 HD2 -2.60 -0.02 -0.02 -0.04 3.22 0.54 2h5fA1 ARG 15 HD3 -0.85 0.09 0.07 -0.04 3.22 2.48 2h5fA1 LYS 16 H -0.10 0.03 -0.05 -0.55 8.42 7.74 2h5fA1 LYS 16 HA -0.02 0.21 0.27 -0.75 4.32 4.04 2h5fA1 LYS 16 HB2 -0.08 -0.04 0.08 -0.04 1.87 1.79 2h5fA1 LYS 16 HB3 -0.04 0.01 0.11 -0.04 1.79 1.84 2h5fA1 LYS 16 HG2 -0.19 -0.04 -0.01 -0.04 1.46 1.18 2h5fA1 LYS 16 HG3 -0.10 0.00 0.02 -0.04 1.46 1.34 2h5fA1 LYS 16 HD2 -0.03 0.01 0.02 -0.04 1.69 1.65 2h5fA1 LYS 16 HD3 -0.11 0.08 -0.19 -0.04 1.68 1.42 2h5fA1 LYS 16 HE2 -0.19 0.01 -0.03 -0.04 2.99 2.75 2h5fA1 LYS 16 HE3 -0.09 -0.02 -0.01 -0.04 2.99 2.84 2h5fA1 THR 17 H 0.01 0.02 -0.29 -0.55 8.28 7.48 2h5fA1 THR 17 HA -0.06 0.10 0.53 -0.75 4.39 4.20 2h5fA1 THR 17 HB 0.00 -0.07 0.19 -0.04 4.32 4.40 2h5fA1 THR 17 HG23 -0.02 -0.01 0.02 -0.04 1.22 1.16 2h5fA1 TRP 18 H 0.15 0.06 0.13 -0.55 7.97 7.76 2h5fA1 TRP 18 HA 0.00 0.29 0.82 -0.75 4.62 4.98 2h5fA1 TRP 18 HB2 0.00 -0.06 0.10 -0.04 3.23 3.23 2h5fA1 TRP 18 HB3 0.00 -0.01 0.17 -0.04 3.23 3.36 2h5fA1 TRP 18 HD1 -0.01 0.27 -0.43 -0.04 7.22 7.02 2h5fA1 TRP 18 HE1 -0.01 0.02 -0.02 -0.04 10.20 10.15 2h5fA1 TRP 18 HE3 -0.00 -0.02 0.02 -0.04 7.59 7.55 2h5fA1 TRP 18 HZ2 -0.01 0.00 0.00 -0.04 7.44 7.40 2h5fA1 TRP 18 HZ3 -0.00 -0.01 0.01 -0.04 7.13 7.08 2h5fA1 TRP 18 HH2 -0.00 -0.01 0.01 -0.04 7.19 7.14 2h5fA1 SER 19 H 0.15 -0.04 -0.22 -0.55 8.46 7.82 2h5fA1 SER 19 HA 0.11 0.07 0.59 -0.75 4.49 4.51 2h5fA1 SER 19 HB2 0.08 0.05 0.07 -0.04 3.95 4.11 2h5fA1 SER 19 HB3 0.08 -0.06 0.10 -0.04 3.93 4.01 2h5fA1 ASN 20 H 0.09 0.14 0.13 -0.55 8.53 8.34 2h5fA1 ASN 20 HA 0.06 0.15 0.67 -0.75 4.76 4.88 2h5fA1 ASN 20 HB2 0.05 0.07 0.11 -0.04 2.88 3.06 2h5fA1 ASN 20 HB3 0.06 0.01 0.21 -0.04 2.79 3.02 2h5fA1 ASN 20 HD21 0.01 0.01 -0.02 -0.04 7.03 6.99 2h5fA1 ASN 20 HD22 0.02 0.04 0.01 -0.04 7.74 7.77 2h5fA1 CYS 21 H 0.09 0.28 0.10 -0.55 8.50 8.43 2h5fA1 CYS 21 HA 0.06 0.16 0.42 -0.75 4.58 4.46 2h5fA1 CYS 21 HB2 0.20 0.03 0.01 -0.04 2.97 3.16 2h5fA1 CYS 21 HB3 0.12 -0.02 0.02 -0.04 2.97 3.05 2h5fA1 SER 22 H 0.02 0.05 -0.28 -0.55 8.46 7.70 2h5fA1 SER 22 HA -0.03 0.17 0.67 -0.75 4.49 4.54 2h5fA1 SER 22 HB2 0.00 -0.01 0.00 -0.04 3.95 3.91 2h5fA1 SER 22 HB3 -0.01 0.01 0.08 -0.04 3.93 3.97 2h5fA1 ILE 23 H -0.03 0.27 -0.31 -0.55 8.25 7.63 2h5fA1 ILE 23 HA -0.06 0.13 0.79 -0.75 4.18 4.28 2h5fA1 ILE 23 HB -0.07 0.07 0.07 -0.04 1.89 1.91 2h5fA1 ILE 23 HG23 -0.17 0.08 -0.04 -0.04 0.93 0.75 2h5fA1 GLY 24 H -0.09 0.11 0.06 -0.55 8.43 7.97 2h5fA1 GLY 24 HA2 -0.40 0.13 0.48 -0.51 4.01 3.72 2h5fA1 GLY 24 HA3 -0.41 -0.07 0.09 -0.51 4.01 3.11 2h5fA1 HIS 25 H -0.69 0.56 0.20 -0.55 8.41 7.94 2h5fA1 HIS 25 HA -0.29 0.09 0.59 -0.75 4.63 4.26 2h5fA1 HIS 25 HB2 -0.18 0.02 -0.03 -0.04 3.26 3.03 2h5fA1 HIS 25 HB3 -0.12 0.02 0.07 -0.04 3.20 3.12 2h5fA1 HIS 25 HD2 -0.09 -0.01 -0.07 -0.04 6.97 6.75 2h5fA1 HIS 25 HE1 -0.00 -0.06 -0.02 -0.04 7.75 7.63 2h5fA1 ARG 26 H 0.08 0.11 0.13 -0.55 8.46 8.22 2h5fA1 ARG 26 HA 0.19 0.07 0.54 -0.75 4.34 4.38 2h5fA1 ARG 26 HB2 -0.06 -0.05 0.07 -0.04 1.90 1.82 2h5fA1 ARG 26 HB3 -0.28 0.18 0.01 -0.04 1.80 1.67 2h5fA1 ARG 26 HG2 0.23 0.04 0.03 -0.04 1.67 1.93 2h5fA1 ARG 26 HG3 0.23 -0.09 0.08 -0.04 1.67 1.84 2h5fA1 ARG 26 HD2 -0.22 0.05 -0.01 -0.04 3.22 3.01 2h5fA1 ARG 26 HD3 0.04 -0.01 0.00 -0.04 3.22 3.21 2h5fA1 CYS 27 H 0.15 0.74 0.25 -0.55 8.50 9.10 2h5fA1 CYS 27 HA 0.00 0.10 0.69 -0.75 4.58 4.62 2h5fA1 CYS 27 HB2 0.15 -0.01 0.14 -0.04 2.97 3.21 2h5fA1 CYS 27 HB3 0.13 -0.07 0.11 -0.04 2.97 3.10 2h5fA1 LEU 28 H -0.09 0.02 0.10 -0.55 8.37 7.85 2h5fA1 LEU 28 HA -0.15 0.13 0.44 -0.75 4.35 4.01 2h5fA1 LEU 28 HB2 -0.51 -0.08 0.12 -0.04 1.64 1.13 2h5fA1 LEU 28 HB3 -0.78 0.09 -0.05 -0.04 1.64 0.86 2h5fA1 LEU 28 HG -0.17 0.05 0.07 -0.04 1.64 1.55 2h5fA1 LEU 28 HD13 -0.09 0.01 0.01 -0.04 0.93 0.82 2h5fA1 LEU 28 HD23 -0.13 -0.01 0.01 -0.04 0.89 0.72 2h5fA1 PRO 29 HA -0.12 0.24 0.53 -0.51 4.44 4.59 2h5fA1 PRO 29 HB2 0.07 -0.03 0.09 -0.04 2.28 2.37 2h5fA1 PRO 29 HB3 -0.21 0.04 0.05 -0.04 2.02 1.86 2h5fA1 PRO 29 HG2 -0.02 0.01 0.08 -0.04 2.03 2.06 2h5fA1 PRO 29 HG3 -0.06 0.08 0.05 -0.04 2.03 2.06 2h5fA1 PRO 29 HD2 -0.08 0.05 0.20 -0.04 3.68 3.81 2h5fA1 PRO 29 HD3 -0.10 0.15 0.19 -0.04 3.65 3.85 2h5fA1 TYR 30 H -0.24 0.93 0.30 -0.55 8.29 8.74 2h5fA1 TYR 30 HA 0.09 0.01 0.21 -0.75 4.56 4.11 2h5fA1 TYR 30 HB2 0.15 0.15 0.11 -0.04 3.06 3.43 2h5fA1 TYR 30 HB3 0.09 -0.06 0.13 -0.04 2.98 3.10 2h5fA1 TYR 30 HD2 0.05 0.06 -0.16 -0.04 7.15 7.06 2h5fA1 TYR 30 HE2 0.03 -0.00 -0.02 -0.04 6.85 6.82 2h5fA1 HIS 31 H 0.23 0.55 -0.64 -0.55 8.41 8.01 2h5fA1 HIS 31 HA 0.09 0.14 0.36 -0.75 4.63 4.47 2h5fA1 HIS 31 HB2 0.08 0.07 0.07 -0.04 3.26 3.44 2h5fA1 HIS 31 HB3 0.09 -0.10 -0.14 -0.04 3.20 3.01 2h5fA1 HIS 31 HD2 0.13 0.08 -0.41 -0.04 6.97 6.73 2h5fA1 HIS 31 HE1 0.05 0.04 -0.00 -0.04 7.75 7.80 2h5fA1 MET 32 H 0.11 0.41 0.11 -0.55 8.47 8.55 2h5fA1 MET 32 HA 0.09 0.04 0.59 -0.75 4.52 4.49 2h5fA1 MET 32 HB2 0.06 0.07 -0.02 -0.04 2.15 2.22 2h5fA1 MET 32 HB3 0.05 -0.04 0.05 -0.04 2.03 2.04 2h5fA1 MET 32 HG2 0.12 0.26 -0.19 -0.04 2.63 2.77 2h5fA1 MET 32 HG3 0.07 0.02 -0.08 -0.04 2.56 2.53 2h5fA1 MET 32 HE3 -0.03 0.01 -0.12 -0.04 2.10 1.92 2h5fA1 THR 33 H 0.08 0.30 0.07 -0.55 8.28 8.18 2h5fA1 THR 33 HA 0.06 0.25 1.10 -0.75 4.39 5.04 2h5fA1 THR 33 HB 0.05 0.05 -0.02 -0.04 4.32 4.36 2h5fA1 THR 33 HG23 0.06 0.02 -0.11 -0.04 1.22 1.15 2h5fA1 CYS 34 H 0.06 0.56 0.36 -0.55 8.50 8.93 2h5fA1 CYS 34 HA 0.04 0.29 0.94 -0.75 4.58 5.10 2h5fA1 CYS 34 HB2 0.01 -0.04 0.00 -0.04 2.97 2.89 2h5fA1 CYS 34 HB3 -0.05 -0.01 0.09 -0.04 2.97 2.96 2h5fA1 TYR 35 H -0.22 0.60 0.41 -0.55 8.29 8.53 2h5fA1 TYR 35 HA 0.01 0.31 0.90 -0.75 4.56 5.03 2h5fA1 TYR 35 HB2 0.03 0.01 -0.06 -0.04 3.06 3.01 2h5fA1 TYR 35 HB3 0.02 -0.01 -0.33 -0.04 2.98 2.62 2h5fA1 TYR 35 HD2 0.03 0.02 -0.49 -0.04 7.15 6.67 2h5fA1 TYR 35 HE2 0.04 0.08 -0.26 -0.04 6.85 6.67 2h5fA1 THR 36 H 0.18 0.52 0.37 -0.55 8.28 8.80 2h5fA1 THR 36 HA -0.13 0.30 0.91 -0.75 4.39 4.73 2h5fA1 THR 36 HB -0.33 0.06 0.18 -0.04 4.32 4.19 2h5fA1 THR 36 HG23 -0.14 0.02 -0.09 -0.04 1.22 0.97 2h5fA1 LEU 37 H 0.12 0.80 0.42 -0.55 8.37 9.16 2h5fA1 LEU 37 HA 0.25 0.27 1.11 -0.75 4.35 5.22 2h5fA1 LEU 37 HB2 0.33 -0.00 -0.02 -0.04 1.64 1.90 2h5fA1 LEU 37 HB3 0.21 -0.10 0.18 -0.04 1.64 1.89 2h5fA1 LEU 37 HG 0.11 0.02 -0.04 -0.04 1.64 1.70 2h5fA1 LEU 37 HD13 0.09 -0.01 -0.08 -0.04 0.93 0.89 2h5fA1 LEU 37 HD23 0.11 0.02 -0.19 -0.04 0.89 0.78 2h5fA1 TYR 38 H 0.37 0.80 0.38 -0.55 8.29 9.29 2h5fA1 TYR 38 HA 0.15 0.16 0.92 -0.75 4.56 5.03 2h5fA1 TYR 38 HB2 0.08 -0.01 0.08 -0.04 3.06 3.17 2h5fA1 TYR 38 HB3 0.10 -0.02 -0.13 -0.04 2.98 2.89 2h5fA1 TYR 38 HD2 0.14 0.06 -0.19 -0.04 7.15 7.13 2h5fA1 TYR 38 HE2 0.10 0.02 -0.09 -0.04 6.85 6.85 2h5fA1 LYS 39 H 0.10 0.60 0.32 -0.55 8.42 8.89 2h5fA1 LYS 39 HA 0.08 0.20 0.58 -0.75 4.32 4.44 2h5fA1 LYS 39 HB2 0.03 0.12 0.09 -0.04 1.87 2.07 2h5fA1 LYS 39 HB3 0.06 -0.01 0.06 -0.04 1.79 1.86 2h5fA1 LYS 39 HG2 0.06 -0.13 -0.28 -0.04 1.46 1.07 2h5fA1 LYS 39 HG3 0.02 0.06 0.00 -0.04 1.46 1.51 2h5fA1 LYS 39 HD2 0.01 -0.05 -0.06 -0.04 1.69 1.55 2h5fA1 LYS 39 HD3 0.01 0.10 -0.05 -0.04 1.68 1.70 2h5fA1 LYS 39 HE2 0.04 0.03 -0.07 -0.04 2.99 2.94 2h5fA1 LYS 39 HE3 0.04 -0.06 -0.09 -0.04 2.99 2.83 2h5fA1 PRO 40 HA 0.02 0.20 0.27 -0.51 4.44 4.42 2h5fA1 PRO 40 HB2 0.01 0.03 -0.13 -0.04 2.28 2.15 2h5fA1 PRO 40 HB3 0.01 -0.05 -0.05 -0.04 2.02 1.89 2h5fA1 PRO 40 HG2 0.02 0.02 0.04 -0.04 2.03 2.07 2h5fA1 PRO 40 HG3 0.03 0.08 -0.05 -0.04 2.03 2.05 2h5fA1 PRO 40 HD2 0.03 0.06 0.10 -0.04 3.68 3.83 2h5fA1 PRO 40 HD3 0.05 0.30 0.18 -0.04 3.65 4.14 2h5fA1 ASP 41 H 0.00 -0.09 -0.03 -0.55 8.40 7.74 2h5fA1 ASP 41 HA -0.01 0.18 0.65 -0.75 4.63 4.69 2h5fA1 ASP 41 HB2 -0.02 0.03 0.06 -0.04 2.71 2.73 2h5fA1 ASP 41 HB3 -0.02 0.14 -0.34 -0.04 2.70 2.44 2h5fA1 GLU 42 H -0.00 -0.03 0.15 -0.55 8.60 8.17 2h5fA1 GLU 42 HA -0.00 0.29 0.89 -0.75 4.29 4.71 2h5fA1 GLU 42 HB2 -0.00 -0.11 0.17 -0.04 2.09 2.11 2h5fA1 GLU 42 HB3 -0.00 0.07 0.03 -0.04 1.99 2.04 2h5fA1 GLU 42 HG2 -0.01 -0.04 -0.20 -0.04 2.34 2.05 2h5fA1 GLU 42 HG3 -0.01 0.03 -0.04 -0.04 2.34 2.28 2h5fA1 ASN 43 H 0.00 0.17 0.17 -0.55 8.53 8.33 2h5fA1 ASN 43 HA 0.00 0.12 0.51 -0.75 4.76 4.64 2h5fA1 ASN 43 HB2 0.00 0.04 0.18 -0.04 2.88 3.06 2h5fA1 ASN 43 HB3 0.01 -0.07 0.11 -0.04 2.79 2.79 2h5fA1 ASN 43 HD21 0.01 0.02 0.04 -0.04 7.03 7.05 2h5fA1 ASN 43 HD22 0.01 0.00 0.06 -0.04 7.74 7.77 2h5fA1 GLY 44 H 0.01 -0.22 -0.53 -0.55 8.43 7.14 2h5fA1 GLY 44 HA2 0.01 -0.06 0.13 -0.51 4.01 3.58 2h5fA1 GLY 44 HA3 0.01 0.21 0.46 -0.51 4.01 4.17 2h5fA1 GLU 45 H 0.01 -0.10 -0.34 -0.55 8.60 7.62 2h5fA1 GLU 45 HA 0.02 0.18 0.69 -0.75 4.29 4.42 2h5fA1 GLU 45 HB2 0.02 0.04 -0.04 -0.04 2.09 2.07 2h5fA1 GLU 45 HB3 0.02 -0.03 -0.01 -0.04 1.99 1.92 2h5fA1 GLU 45 HG2 0.02 0.01 -0.01 -0.04 2.34 2.32 2h5fA1 GLU 45 HG3 0.04 0.09 0.02 -0.04 2.34 2.44 2h5fA1 MET 46 H 0.04 0.09 0.06 -0.55 8.47 8.12 2h5fA1 MET 46 HA 0.07 0.14 0.04 -0.75 4.52 4.02 2h5fA1 MET 46 HB2 0.05 0.00 0.05 -0.04 2.15 2.20 2h5fA1 MET 46 HB3 0.10 -0.03 -0.12 -0.04 2.03 1.94 2h5fA1 MET 46 HG2 0.07 -0.01 -0.14 -0.04 2.63 2.51 2h5fA1 MET 46 HG3 0.23 -0.09 -0.18 -0.04 2.56 2.48 2h5fA1 MET 46 HE3 0.03 0.00 -0.11 -0.04 2.10 1.98 2h5fA1 LYS 47 H 0.11 0.42 0.18 -0.55 8.42 8.58 2h5fA1 LYS 47 HA 0.13 -0.00 0.41 -0.75 4.32 4.11 2h5fA1 LYS 47 HB2 -0.00 0.02 -0.20 -0.04 1.87 1.64 2h5fA1 LYS 47 HB3 -0.09 0.06 -0.00 -0.04 1.79 1.71 2h5fA1 LYS 47 HG2 -0.07 -0.04 0.12 -0.04 1.46 1.43 2h5fA1 LYS 47 HG3 0.00 0.04 0.10 -0.04 1.46 1.56 2h5fA1 LYS 47 HD2 -0.07 -0.03 0.01 -0.04 1.69 1.57 2h5fA1 LYS 47 HD3 -0.06 -0.05 -0.02 -0.04 1.68 1.51 2h5fA1 LYS 47 HE2 -0.24 0.10 -0.04 -0.04 2.99 2.77 2h5fA1 LYS 47 HE3 -0.27 0.00 0.01 -0.04 2.99 2.69 2h5fA1 TRP 48 H 0.27 0.09 0.11 -0.55 7.97 7.90 2h5fA1 TRP 48 HA -0.41 0.07 0.66 -0.75 4.62 4.19 2h5fA1 TRP 48 HB2 -0.60 0.03 0.05 -0.04 3.23 2.66 2h5fA1 TRP 48 HB3 -0.54 -0.04 0.08 -0.04 3.23 2.68 2h5fA1 TRP 48 HD1 -0.01 -0.03 0.05 -0.04 7.22 7.19 2h5fA1 TRP 48 HE1 -0.02 0.02 -0.02 -0.04 10.20 10.14 2h5fA1 TRP 48 HE3 -0.16 -0.04 -0.36 -0.04 7.59 6.99 2h5fA1 TRP 48 HZ2 -0.02 0.03 -0.07 -0.04 7.44 7.33 2h5fA1 TRP 48 HZ3 -0.08 -0.03 -0.41 -0.04 7.13 6.57 2h5fA1 TRP 48 HH2 -0.04 0.03 -0.20 -0.04 7.19 6.95 2h5fA1 ALA 49 H 0.09 0.69 0.55 -0.55 8.40 9.19 2h5fA1 ALA 49 HA -0.44 0.14 1.08 -0.75 4.34 4.37 2h5fA1 ALA 49 HB3 -0.05 0.03 0.03 -0.04 1.41 1.37 2h5fA1 VAL 50 H 0.22 0.31 0.42 -0.55 8.24 8.63 2h5fA1 VAL 50 HA 0.17 0.21 1.04 -0.75 4.13 4.80 2h5fA1 VAL 50 HB 0.20 -0.09 0.08 -0.04 2.12 2.28 2h5fA1 VAL 50 HG13 0.14 0.01 -0.11 -0.04 0.97 0.97 2h5fA1 VAL 50 HG23 0.08 -0.01 -0.19 -0.04 0.95 0.78 2h5fA1 LYS 51 H 0.10 0.75 0.36 -0.55 8.42 9.08 2h5fA1 LYS 51 HA -0.39 0.24 0.92 -0.75 4.32 4.33 2h5fA1 LYS 51 HB2 -0.12 -0.08 0.01 -0.04 1.87 1.63 2h5fA1 LYS 51 HB3 -0.27 0.11 0.07 -0.04 1.79 1.66 2h5fA1 LYS 51 HG2 -0.36 0.03 0.21 -0.04 1.46 1.30 2h5fA1 LYS 51 HG3 -0.29 -0.13 -0.27 -0.04 1.46 0.73 2h5fA1 LYS 51 HD2 -0.59 -0.02 -0.09 -0.04 1.69 0.94 2h5fA1 LYS 51 HD3 -0.44 0.13 -0.04 -0.04 1.68 1.29 2h5fA1 LYS 51 HE2 -0.96 -0.10 -0.04 -0.04 2.99 1.86 2h5fA1 LYS 51 HE3 -2.92 -0.06 -0.11 -0.04 2.99 -0.15 2h5fA1 GLY 52 H -1.07 0.43 0.32 -0.55 8.43 7.56 2h5fA1 GLY 52 HA2 -0.16 0.13 0.48 -0.51 4.01 3.95 2h5fA1 GLY 52 HA3 -0.15 0.01 0.50 -0.51 4.01 3.86 2h5fA1 CYS 53 H 0.14 0.16 0.18 -0.55 8.50 8.42 2h5fA1 CYS 53 HA 0.17 0.37 1.07 -0.75 4.58 5.44 2h5fA1 CYS 53 HB2 0.26 -0.05 -0.15 -0.04 2.97 2.98 2h5fA1 CYS 53 HB3 0.15 0.05 -0.05 -0.04 2.97 3.08 2h5fA1 ALA 54 H 0.11 0.44 0.21 -0.55 8.40 8.62 2h5fA1 ALA 54 HA -0.38 0.05 0.51 -0.75 4.34 3.78 2h5fA1 ALA 54 HB3 -0.09 0.04 -0.13 -0.04 1.41 1.19 2h5fA1 ARG 55 H -0.69 0.16 0.12 -0.55 8.46 7.49 2h5fA1 ARG 55 HA -0.03 0.20 0.74 -0.75 4.34 4.50 2h5fA1 ARG 55 HB2 -0.08 0.02 0.04 -0.04 1.90 1.83 2h5fA1 ARG 55 HB3 -0.12 -0.06 0.11 -0.04 1.80 1.70 2h5fA1 ARG 55 HG2 0.01 -0.02 -0.15 -0.04 1.67 1.46 2h5fA1 ARG 55 HG3 0.10 0.14 0.08 -0.04 1.67 1.94 2h5fA1 ARG 55 HD2 0.00 -0.03 -0.03 -0.04 3.22 3.13 2h5fA1 ARG 55 HD3 0.00 -0.00 -0.02 -0.04 3.22 3.16 2h5fA1 MET 56 H -0.12 0.10 -0.01 -0.55 8.47 7.90 2h5fA1 MET 56 HA -0.03 0.18 0.79 -0.75 4.52 4.71 2h5fA1 MET 56 HB2 -0.05 -0.03 -0.01 -0.04 2.15 2.01 2h5fA1 MET 56 HB3 -0.03 0.07 -0.03 -0.04 2.03 1.99 2h5fA1 MET 56 HG2 -0.02 0.02 -0.05 -0.04 2.63 2.54 2h5fA1 MET 56 HG3 -0.02 0.11 -0.14 -0.04 2.56 2.47 2h5fA1 MET 56 HE3 -0.01 0.02 -0.05 -0.04 2.10 2.01 2h5fA1 CYS 57 H -0.02 0.13 0.00 -0.55 8.50 8.06 2h5fA1 CYS 57 HA -0.03 0.07 0.26 -0.75 4.58 4.12 2h5fA1 CYS 57 HB2 0.01 -0.02 0.03 -0.04 2.97 2.95 2h5fA1 CYS 57 HB3 -0.01 -0.02 0.03 -0.04 2.97 2.93 2h5fA1 PRO 58 HA -0.13 0.00 0.40 -0.51 4.44 4.21 2h5fA1 PRO 58 HB2 -0.36 -0.05 -0.07 -0.04 2.28 1.76 2h5fA1 PRO 58 HB3 -0.29 0.04 -0.04 -0.04 2.02 1.69 2h5fA1 PRO 58 HG2 -1.27 0.00 -0.11 -0.04 2.03 0.62 2h5fA1 PRO 58 HG3 -0.36 0.07 -0.02 -0.04 2.03 1.69 2h5fA1 PRO 58 HD2 -0.22 0.03 0.00 -0.04 3.68 3.45 2h5fA1 PRO 58 HD3 -0.15 0.17 0.03 -0.04 3.65 3.65 2h5fA1 THR 59 H -0.06 0.11 0.12 -0.55 8.28 7.89 2h5fA1 THR 59 HA -0.03 0.10 0.73 -0.75 4.39 4.44 2h5fA1 THR 59 HB -0.03 -0.04 0.10 -0.04 4.32 4.31 2h5fA1 THR 59 HG23 -0.01 0.03 -0.12 -0.04 1.22 1.08 2h5fA1 ALA 60 H -0.00 0.13 0.09 -0.55 8.40 8.07 2h5fA1 ALA 60 HA 0.00 -0.01 0.26 -0.75 4.34 3.84 2h5fA1 ALA 60 HB3 0.03 0.00 -0.14 -0.04 1.41 1.26 2h5fA1 LYS 61 H 0.01 0.05 0.10 -0.55 8.42 8.03 2h5fA1 LYS 61 HA 0.00 0.11 0.57 -0.75 4.32 4.25 2h5fA1 LYS 61 HB2 0.01 -0.06 0.19 -0.04 1.87 1.97 2h5fA1 LYS 61 HB3 0.00 0.03 0.11 -0.04 1.79 1.89 2h5fA1 LYS 61 HG2 0.01 -0.08 0.07 -0.04 1.46 1.42 2h5fA1 LYS 61 HG3 0.01 0.14 -0.09 -0.04 1.46 1.48 2h5fA1 LYS 61 HD2 0.00 -0.00 0.02 -0.04 1.69 1.67 2h5fA1 LYS 61 HD3 0.01 -0.00 -0.00 -0.04 1.68 1.64 2h5fA1 LYS 61 HE2 0.01 0.07 0.02 -0.04 2.99 3.05 2h5fA1 LYS 61 HE3 0.00 -0.03 0.04 -0.04 2.99 2.97 2h5fA1 SER 62 H 0.01 0.09 0.14 -0.55 8.46 8.15 2h5fA1 SER 62 HA 0.01 0.08 0.51 -0.75 4.49 4.34 2h5fA1 SER 62 HB2 0.01 -0.02 0.15 -0.04 3.95 4.04 2h5fA1 SER 62 HB3 0.01 0.04 0.00 -0.04 3.93 3.93 2h5fA1 GLY 63 H 0.01 0.18 0.18 -0.55 8.43 8.25 2h5fA1 GLY 63 HA2 0.02 -0.00 0.34 -0.51 4.01 3.85 2h5fA1 GLY 63 HA3 0.02 0.11 0.45 -0.51 4.01 4.08 2h5fA1 GLU 64 H 0.03 0.29 -0.66 -0.55 8.60 7.71 2h5fA1 GLU 64 HA 0.07 0.22 0.90 -0.75 4.29 4.72 2h5fA1 GLU 64 HB2 0.04 -0.01 -0.06 -0.04 2.09 2.02 2h5fA1 GLU 64 HB3 0.07 -0.01 0.09 -0.04 1.99 2.10 2h5fA1 GLU 64 HG2 0.05 0.03 -0.04 -0.04 2.34 2.34 2h5fA1 GLU 64 HG3 0.03 0.07 -0.22 -0.04 2.34 2.17 2h5fA1 ARG 65 H 0.14 0.63 0.37 -0.55 8.46 9.04 2h5fA1 ARG 65 HA 0.05 0.15 0.81 -0.75 4.34 4.60 2h5fA1 ARG 65 HB2 0.02 0.06 -0.14 -0.04 1.90 1.79 2h5fA1 ARG 65 HB3 0.08 -0.08 0.04 -0.04 1.80 1.80 2h5fA1 ARG 65 HG2 0.00 -0.01 -0.28 -0.04 1.67 1.34 2h5fA1 ARG 65 HG3 -0.01 0.04 0.05 -0.04 1.67 1.71 2h5fA1 ARG 65 HD2 -0.09 0.02 -0.06 -0.04 3.22 3.04 2h5fA1 ARG 65 HD3 -0.32 -0.06 -0.10 -0.04 3.22 2.70 2h5fA1 VAL 66 H 0.07 0.25 0.20 -0.55 8.24 8.20 2h5fA1 VAL 66 HA 0.22 0.25 1.10 -0.75 4.13 4.95 2h5fA1 VAL 66 HB 0.04 0.01 0.10 -0.04 2.12 2.22 2h5fA1 VAL 66 HG13 0.05 0.00 -0.17 -0.04 0.97 0.82 2h5fA1 VAL 66 HG23 0.03 -0.03 -0.32 -0.04 0.95 0.60 2h5fA1 LYS 67 H 0.25 0.56 0.31 -0.55 8.42 9.00 2h5fA1 LYS 67 HA 0.08 0.16 0.89 -0.75 4.32 4.70 2h5fA1 LYS 67 HB2 0.11 0.01 -0.01 -0.04 1.87 1.94 2h5fA1 LYS 67 HB3 0.24 -0.07 0.20 -0.04 1.79 2.12 2h5fA1 LYS 67 HG2 0.08 -0.06 -0.15 -0.04 1.46 1.29 2h5fA1 LYS 67 HG3 0.06 0.11 0.04 -0.04 1.46 1.63 2h5fA1 LYS 67 HD2 0.05 -0.07 -0.02 -0.04 1.69 1.60 2h5fA1 LYS 67 HD3 0.03 0.00 -0.02 -0.04 1.68 1.65 2h5fA1 LYS 67 HE2 0.01 0.04 0.04 -0.04 2.99 3.04 2h5fA1 LYS 67 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.93 2h5fA1 CYS 68 H 0.07 0.16 0.13 -0.55 8.50 8.31 2h5fA1 CYS 68 HA 0.12 0.34 1.20 -0.75 4.58 5.48 2h5fA1 CYS 68 HB2 0.05 -0.04 0.04 -0.04 2.97 2.98 2h5fA1 CYS 68 HB3 0.07 0.03 0.06 -0.04 2.97 3.08 2h5fA1 CYS 69 H 0.06 0.66 0.37 -0.55 8.50 9.05 2h5fA1 CYS 69 HA 0.03 0.08 0.57 -0.75 4.58 4.50 2h5fA1 CYS 69 HB2 0.02 0.02 0.07 -0.04 2.97 3.03 2h5fA1 CYS 69 HB3 0.02 0.11 -0.25 -0.04 2.97 2.81 2h5fA1 THR 70 H 0.02 0.24 0.22 -0.55 8.28 8.22 2h5fA1 THR 70 HA 0.03 0.19 1.00 -0.75 4.39 4.86 2h5fA1 THR 70 HB 0.02 -0.01 0.14 -0.04 4.32 4.43 2h5fA1 THR 70 HG23 0.02 0.04 0.02 -0.04 1.22 1.26 2h5fA1 GLY 71 H 0.03 0.17 0.12 -0.55 8.43 8.21 2h5fA1 GLY 71 HA2 0.02 0.01 0.41 -0.51 4.01 3.93 2h5fA1 GLY 71 HA3 0.02 0.22 0.83 -0.51 4.01 4.57 2h5fA1 ALA 72 H 0.03 0.15 0.15 -0.55 8.40 8.18 2h5fA1 ALA 72 HA 0.17 0.17 0.52 -0.75 4.34 4.44 2h5fA1 ALA 72 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 2h5fA1 SER 73 H 0.18 0.73 0.27 -0.55 8.46 9.10 2h5fA1 SER 73 HA -0.00 -0.15 0.36 -0.75 4.49 3.95 2h5fA1 SER 73 HB2 0.08 0.20 -0.19 -0.04 3.95 4.00 2h5fA1 SER 73 HB3 0.01 -0.04 0.14 -0.04 3.93 4.00 2h5fA1 CYS 74 H 0.02 0.55 -0.25 -0.55 8.50 8.27 2h5fA1 CYS 74 HA -0.01 0.12 0.26 -0.75 4.58 4.21 2h5fA1 CYS 74 HB2 0.00 -0.04 -0.04 -0.04 2.97 2.85 2h5fA1 CYS 74 HB3 0.01 0.05 -0.25 -0.04 2.97 2.75 2h5fA1 ASN 75 H -0.05 0.04 -0.42 -0.55 8.53 7.54 2h5fA1 ASN 75 HA -0.09 0.11 0.69 -0.75 4.76 4.72 2h5fA1 ASN 75 HB2 -0.18 0.06 -0.03 -0.04 2.88 2.69 2h5fA1 ASN 75 HB3 -0.08 0.01 -0.18 -0.04 2.79 2.49 2h5fA1 ASN 75 HD21 -0.22 0.39 0.13 -0.04 7.03 7.30 2h5fA1 ASN 75 HD22 -0.29 0.36 0.22 -0.04 7.74 7.98 2h5fA1 SER 76 H -0.08 0.56 -0.38 -0.55 8.46 8.02 2h5fA1 SER 76 HA -0.16 0.13 0.46 -0.75 4.49 4.17 2h5fA1 SER 76 HB2 -0.07 0.01 0.01 -0.04 3.95 3.86 2h5fA1 SER 76 HB3 -0.06 0.00 0.08 -0.04 3.93 3.91 2h5fA1 ASP 77 H -0.10 0.18 -0.42 -0.55 8.40 7.51 2h5fA1 ASP 77 HA -0.18 0.15 0.02 -0.75 4.63 3.87 2h5fA1 ASP 77 HB2 -0.05 -0.03 0.02 -0.04 2.71 2.62 2h5fA1 ASP 77 HB3 -0.07 0.13 0.03 -0.04 2.70 2.74