============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 19 1.000 4.174 -1.915 2.141 -99.200 -91.000 PHE 24 1.000 -5.153 -9.002 -1.755 -99.200 -91.000 TRP 52 1.040 2.549 1.124 -2.123 -99.200 -91.000 TRP6 52 1.020 3.134 -1.107 -2.611 -99.200 -91.000 PHE 53 1.000 -3.613 -1.022 1.366 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f43A19 LYS -3 HA -0.01 -0.00 0.12 -0.75 4.32 3.67 1f43A19 LYS -3 HB2 -0.00 0.04 0.11 -0.04 1.87 1.97 1f43A19 LYS -3 HB3 -0.01 -0.01 0.05 -0.04 1.79 1.78 1f43A19 LYS -3 HG2 -0.01 -0.08 -0.08 -0.04 1.46 1.26 1f43A19 LYS -3 HG3 -0.01 0.04 -0.19 -0.04 1.46 1.27 1f43A19 LYS -3 HD2 -0.00 0.01 -0.03 -0.04 1.69 1.62 1f43A19 LYS -3 HD3 -0.00 0.02 -0.00 -0.04 1.68 1.65 1f43A19 LYS -3 HE2 -0.01 -0.00 -0.00 -0.04 2.99 2.94 1f43A19 LYS -3 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.89 1f43A19 LYS -2 H -0.01 0.16 0.05 -0.55 8.42 8.07 1f43A19 LYS -2 HA -0.01 -0.10 0.33 -0.75 4.32 3.80 1f43A19 LYS -2 HB2 -0.01 -0.05 -0.17 -0.04 1.87 1.61 1f43A19 LYS -2 HB3 -0.00 0.19 0.22 -0.04 1.79 2.15 1f43A19 LYS -2 HG2 -0.00 0.03 -0.02 -0.04 1.46 1.42 1f43A19 LYS -2 HG3 -0.00 -0.05 -0.06 -0.04 1.46 1.31 1f43A19 LYS -2 HD2 -0.00 -0.03 -0.03 -0.04 1.69 1.59 1f43A19 LYS -2 HD3 -0.00 0.01 -0.04 -0.04 1.68 1.60 1f43A19 LYS -2 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.91 1f43A19 LYS -2 HE3 -0.00 0.02 -0.02 -0.04 2.99 2.94 1f43A19 GLU -1 H -0.01 -0.11 0.03 -0.55 8.60 7.97 1f43A19 GLU -1 HA -0.00 0.29 0.89 -0.75 4.29 4.71 1f43A19 GLU -1 HB2 -0.01 -0.11 0.03 -0.04 2.09 1.96 1f43A19 GLU -1 HB3 -0.00 0.01 -0.04 -0.04 1.99 1.92 1f43A19 GLU -1 HG2 -0.00 0.26 -0.36 -0.04 2.34 2.19 1f43A19 GLU -1 HG3 -0.01 -0.02 -0.13 -0.04 2.34 2.14 1f43A19 LYS 0 H -0.01 -0.10 0.20 -0.55 8.42 7.95 1f43A19 LYS 0 HA -0.00 0.27 0.97 -0.75 4.32 4.80 1f43A19 LYS 0 HB2 -0.01 -0.03 -0.01 -0.04 1.87 1.78 1f43A19 LYS 0 HB3 -0.01 0.03 0.02 -0.04 1.79 1.79 1f43A19 LYS 0 HG2 -0.00 0.08 0.05 -0.04 1.46 1.55 1f43A19 LYS 0 HG3 -0.00 -0.04 0.03 -0.04 1.46 1.41 1f43A19 LYS 0 HD2 -0.00 -0.02 0.06 -0.04 1.69 1.69 1f43A19 LYS 0 HD3 -0.00 0.06 0.20 -0.04 1.68 1.90 1f43A19 LYS 0 HE2 0.00 0.05 0.05 -0.04 2.99 3.05 1f43A19 LYS 0 HE3 0.00 -0.07 0.05 -0.04 2.99 2.93 1f43A19 SER 1 H -0.01 -0.11 0.17 -0.55 8.46 7.96 1f43A19 SER 1 HA -0.01 0.07 0.40 -0.75 4.49 4.19 1f43A19 SER 1 HB2 -0.01 0.11 0.09 -0.04 3.95 4.10 1f43A19 SER 1 HB3 -0.01 0.04 0.05 -0.04 3.93 3.97 1f43A19 PRO 2 HA -0.02 0.03 0.35 -0.51 4.44 4.29 1f43A19 PRO 2 HB2 -0.03 0.02 0.18 -0.04 2.28 2.41 1f43A19 PRO 2 HB3 -0.04 0.06 0.08 -0.04 2.02 2.08 1f43A19 PRO 2 HG2 -0.02 0.04 0.08 -0.04 2.03 2.09 1f43A19 PRO 2 HG3 -0.03 0.08 0.09 -0.04 2.03 2.13 1f43A19 PRO 2 HD2 -0.02 0.12 0.15 -0.04 3.68 3.89 1f43A19 PRO 2 HD3 -0.02 0.10 0.17 -0.04 3.65 3.86 1f43A19 LYS 3 H -0.01 0.58 0.13 -0.55 8.42 8.57 1f43A19 LYS 3 HA -0.00 0.19 0.86 -0.75 4.32 4.62 1f43A19 LYS 3 HB2 -0.00 0.14 0.05 -0.04 1.87 2.02 1f43A19 LYS 3 HB3 0.00 0.00 -0.04 -0.04 1.79 1.71 1f43A19 LYS 3 HG2 -0.00 0.02 -0.20 -0.04 1.46 1.23 1f43A19 LYS 3 HG3 -0.00 0.02 -0.10 -0.04 1.46 1.33 1f43A19 LYS 3 HD2 0.00 0.01 -0.00 -0.04 1.69 1.66 1f43A19 LYS 3 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.60 1f43A19 LYS 3 HE2 -0.00 -0.01 -0.04 -0.04 2.99 2.89 1f43A19 LYS 3 HE3 -0.00 0.03 -0.03 -0.04 2.99 2.95 1f43A19 GLY 4 H 0.00 0.04 0.12 -0.55 8.43 8.05 1f43A19 GLY 4 HA2 0.01 0.20 0.60 -0.51 4.01 4.31 1f43A19 GLY 4 HA3 0.01 -0.05 0.34 -0.51 4.01 3.79 1f43A19 LYS 5 H 0.01 0.03 0.06 -0.55 8.42 7.96 1f43A19 LYS 5 HA 0.02 -0.04 0.27 -0.75 4.32 3.81 1f43A19 LYS 5 HB2 0.01 -0.08 -0.34 -0.04 1.87 1.41 1f43A19 LYS 5 HB3 0.04 0.26 0.09 -0.04 1.79 2.14 1f43A19 LYS 5 HG2 0.09 0.02 -0.07 -0.04 1.46 1.45 1f43A19 LYS 5 HG3 0.04 -0.06 -0.17 -0.04 1.46 1.24 1f43A19 LYS 5 HD2 -0.02 -0.02 -0.13 -0.04 1.69 1.47 1f43A19 LYS 5 HD3 -0.04 0.02 -0.07 -0.04 1.68 1.54 1f43A19 LYS 5 HE2 -0.02 -0.04 -0.10 -0.04 2.99 2.80 1f43A19 LYS 5 HE3 -0.04 -0.05 -0.07 -0.04 2.99 2.79 1f43A19 SER 6 H 0.02 0.01 0.02 -0.55 8.46 7.97 1f43A19 SER 6 HA 0.03 0.17 0.45 -0.75 4.49 4.39 1f43A19 SER 6 HB2 0.02 -0.07 0.16 -0.04 3.95 4.02 1f43A19 SER 6 HB3 0.03 0.05 -0.02 -0.04 3.93 3.94 1f43A19 SER 7 H 0.04 0.10 0.04 -0.55 8.46 8.10 1f43A19 SER 7 HA 0.10 0.12 0.51 -0.75 4.49 4.47 1f43A19 SER 7 HB2 0.04 -0.09 -0.14 -0.04 3.95 3.72 1f43A19 SER 7 HB3 0.06 0.06 -0.07 -0.04 3.93 3.93 1f43A19 ILE 8 H 0.13 0.18 0.13 -0.55 8.25 8.14 1f43A19 ILE 8 HA 0.05 0.17 0.92 -0.75 4.18 4.57 1f43A19 ILE 8 HB 0.07 0.01 -0.02 -0.04 1.89 1.92 1f43A19 ILE 8 HG12 0.05 -0.12 0.06 -0.04 1.49 1.44 1f43A19 ILE 8 HG13 0.01 0.01 0.12 -0.04 1.21 1.32 1f43A19 ILE 8 HG23 0.20 -0.01 -0.08 -0.04 0.93 1.00 1f43A19 ILE 8 HD13 -0.08 0.03 -0.01 -0.04 0.88 0.78 1f43A19 SER 9 H 0.05 0.10 0.15 -0.55 8.46 8.21 1f43A19 SER 9 HA 0.05 0.15 0.35 -0.75 4.49 4.28 1f43A19 SER 9 HB2 0.04 -0.15 0.12 -0.04 3.95 3.93 1f43A19 SER 9 HB3 0.03 0.09 0.18 -0.04 3.93 4.19 1f43A19 PRO 10 HA 0.06 0.13 0.41 -0.51 4.44 4.52 1f43A19 PRO 10 HB2 0.03 0.03 0.00 -0.04 2.28 2.30 1f43A19 PRO 10 HB3 0.03 0.08 0.15 -0.04 2.02 2.24 1f43A19 PRO 10 HG2 0.03 0.02 0.08 -0.04 2.03 2.12 1f43A19 PRO 10 HG3 0.03 0.10 0.10 -0.04 2.03 2.22 1f43A19 PRO 10 HD2 0.03 0.09 0.26 -0.04 3.68 4.02 1f43A19 PRO 10 HD3 0.03 0.19 0.20 -0.04 3.65 4.03 1f43A19 GLN 11 H 0.07 0.08 -0.65 -0.55 8.47 7.42 1f43A19 GLN 11 HA 0.08 -0.00 0.31 -0.75 4.36 3.99 1f43A19 GLN 11 HB2 0.11 0.02 -0.06 -0.04 2.15 2.17 1f43A19 GLN 11 HB3 0.15 0.10 0.05 -0.04 2.02 2.28 1f43A19 GLN 11 HG2 0.05 0.10 0.02 -0.04 2.40 2.53 1f43A19 GLN 11 HG3 0.05 -0.05 0.01 -0.04 2.39 2.36 1f43A19 GLN 11 HE21 0.02 0.02 0.05 -0.04 6.97 7.02 1f43A19 GLN 11 HE22 0.03 0.01 0.03 -0.04 7.69 7.72 1f43A19 ALA 12 H 0.14 0.61 -0.64 -0.55 8.40 7.96 1f43A19 ALA 12 HA 0.35 0.04 0.29 -0.75 4.34 4.26 1f43A19 ALA 12 HB3 0.30 0.08 0.06 -0.04 1.41 1.81 1f43A19 ARG 13 H 0.05 0.30 -0.06 -0.55 8.46 8.19 1f43A19 ARG 13 HA 0.01 0.12 0.54 -0.75 4.34 4.26 1f43A19 ARG 13 HB2 0.03 0.03 0.03 -0.04 1.90 1.95 1f43A19 ARG 13 HB3 0.09 0.01 0.08 -0.04 1.80 1.93 1f43A19 ARG 13 HG2 0.02 0.14 0.19 -0.04 1.67 1.98 1f43A19 ARG 13 HG3 0.01 -0.01 -0.11 -0.04 1.67 1.52 1f43A19 ARG 13 HD2 0.04 0.00 0.04 -0.04 3.22 3.26 1f43A19 ARG 13 HD3 0.04 -0.02 0.09 -0.04 3.22 3.29 1f43A19 ALA 14 H -0.03 0.37 -0.08 -0.55 8.40 8.11 1f43A19 ALA 14 HA -0.02 0.07 0.41 -0.75 4.34 4.05 1f43A19 ALA 14 HB3 0.02 0.03 -0.02 -0.04 1.41 1.40 1f43A19 PHE 15 H 0.01 0.88 0.07 -0.55 8.34 8.75 1f43A19 PHE 15 HA -0.04 0.02 0.41 -0.75 4.62 4.26 1f43A19 PHE 15 HB2 -0.10 0.35 0.07 -0.04 3.15 3.43 1f43A19 PHE 15 HB3 -0.10 -0.09 0.11 -0.04 3.06 2.94 1f43A19 PHE 15 HD2 -0.17 -0.14 -0.68 -0.04 7.28 6.25 1f43A19 PHE 15 HE2 -0.51 -0.14 -0.10 -0.04 7.38 6.59 1f43A19 PHE 15 HZ -1.94 -0.12 -0.07 -0.04 7.32 5.16 1f43A19 LEU 16 H -1.32 0.39 -0.33 -0.55 8.37 6.56 1f43A19 LEU 16 HA 0.01 0.01 0.45 -0.75 4.35 4.06 1f43A19 LEU 16 HB2 -1.72 0.14 0.08 -0.04 1.64 0.09 1f43A19 LEU 16 HB3 -0.22 0.09 -0.03 -0.04 1.64 1.44 1f43A19 LEU 16 HG 0.39 -0.07 0.00 -0.04 1.64 1.92 1f43A19 LEU 16 HD13 -0.06 -0.02 -0.16 -0.04 0.93 0.66 1f43A19 LEU 16 HD23 0.50 0.02 -0.15 -0.04 0.89 1.22 1f43A19 GLU 17 H -0.16 0.33 -0.47 -0.55 8.60 7.75 1f43A19 GLU 17 HA 0.03 0.02 0.38 -0.75 4.29 3.97 1f43A19 GLU 17 HB2 -0.03 0.03 0.40 -0.04 2.09 2.45 1f43A19 GLU 17 HB3 0.02 -0.06 0.02 -0.04 1.99 1.93 1f43A19 GLU 17 HG2 -0.01 -0.01 0.04 -0.04 2.34 2.31 1f43A19 GLU 17 HG3 -0.01 -0.12 -0.14 -0.04 2.34 2.03 1f43A19 GLN 18 H 0.02 0.61 -0.04 -0.55 8.47 8.52 1f43A19 GLN 18 HA 0.04 0.04 0.38 -0.75 4.36 4.06 1f43A19 GLN 18 HB2 0.03 -0.03 0.00 -0.04 2.15 2.12 1f43A19 GLN 18 HB3 0.03 -0.03 0.08 -0.04 2.02 2.06 1f43A19 GLN 18 HG2 0.05 -0.05 0.04 -0.04 2.40 2.39 1f43A19 GLN 18 HG3 0.06 0.16 0.16 -0.04 2.39 2.73 1f43A19 GLN 18 HE21 0.05 0.02 0.05 -0.04 6.97 7.05 1f43A19 GLN 18 HE22 0.06 -0.06 0.03 -0.04 7.69 7.68 1f43A19 VAL 19 H 0.07 0.29 -0.55 -0.55 8.24 7.50 1f43A19 VAL 19 HA 0.05 -0.02 0.37 -0.75 4.13 3.77 1f43A19 VAL 19 HB 0.15 0.12 0.23 -0.04 2.12 2.58 1f43A19 VAL 19 HG13 0.08 -0.04 -0.16 -0.04 0.97 0.81 1f43A19 VAL 19 HG23 0.26 -0.05 -0.08 -0.04 0.95 1.05 1f43A19 PHE 20 H 0.14 0.83 0.01 -0.55 8.34 8.77 1f43A19 PHE 20 HA -0.16 0.00 0.40 -0.75 4.62 4.11 1f43A19 PHE 20 HB2 -0.10 -0.10 0.07 -0.04 3.15 2.98 1f43A19 PHE 20 HB3 -0.03 0.11 0.10 -0.04 3.06 3.19 1f43A19 PHE 20 HD2 -0.05 -0.01 -0.11 -0.04 7.28 7.07 1f43A19 PHE 20 HE2 -0.02 -0.05 0.02 -0.04 7.38 7.29 1f43A19 PHE 20 HZ -0.01 -0.06 0.02 -0.04 7.32 7.22 1f43A19 ARG 21 H 0.07 0.10 -0.86 -0.55 8.46 7.22 1f43A19 ARG 21 HA -0.03 0.07 0.59 -0.75 4.34 4.22 1f43A19 ARG 21 HB2 0.07 0.28 0.15 -0.04 1.90 2.36 1f43A19 ARG 21 HB3 0.01 -0.02 0.01 -0.04 1.80 1.76 1f43A19 ARG 21 HG2 0.03 -0.09 -0.04 -0.04 1.67 1.53 1f43A19 ARG 21 HG3 0.03 -0.02 0.05 -0.04 1.67 1.69 1f43A19 ARG 21 HD2 0.19 0.08 -0.07 -0.04 3.22 3.37 1f43A19 ARG 21 HD3 0.08 -0.06 -0.10 -0.04 3.22 3.09 1f43A19 ARG 22 H -0.04 0.56 -0.03 -0.55 8.46 8.40 1f43A19 ARG 22 HA -0.04 -0.03 0.42 -0.75 4.34 3.93 1f43A19 ARG 22 HB2 -0.04 0.18 0.19 -0.04 1.90 2.19 1f43A19 ARG 22 HB3 -0.04 -0.13 -0.01 -0.04 1.80 1.58 1f43A19 ARG 22 HG2 -0.01 -0.09 0.03 -0.04 1.67 1.56 1f43A19 ARG 22 HG3 -0.01 0.07 0.07 -0.04 1.67 1.76 1f43A19 ARG 22 HD2 0.02 -0.05 -0.11 -0.04 3.22 3.03 1f43A19 ARG 22 HD3 0.01 0.03 -0.02 -0.04 3.22 3.21 1f43A19 LYS 23 H -0.17 0.34 -0.37 -0.55 8.42 7.66 1f43A19 LYS 23 HA -0.16 0.13 0.33 -0.75 4.32 3.86 1f43A19 LYS 23 HB2 -0.10 -0.16 0.14 -0.04 1.87 1.71 1f43A19 LYS 23 HB3 -0.08 0.17 -0.24 -0.04 1.79 1.59 1f43A19 LYS 23 HG2 -0.10 0.06 -0.24 -0.04 1.46 1.14 1f43A19 LYS 23 HG3 -0.14 0.01 -0.32 -0.04 1.46 0.97 1f43A19 LYS 23 HD2 -0.05 0.02 -0.13 -0.04 1.69 1.49 1f43A19 LYS 23 HD3 -0.06 -0.04 -0.35 -0.04 1.68 1.18 1f43A19 LYS 23 HE2 -0.07 -0.24 -0.00 -0.04 2.99 2.64 1f43A19 LYS 23 HE3 -0.06 0.10 -0.01 -0.04 2.99 2.98 1f43A19 GLN 24 H -0.16 -0.06 0.08 -0.55 8.47 7.79 1f43A19 GLN 24 HA -0.37 0.28 0.83 -0.75 4.36 4.35 1f43A19 GLN 24 HB2 -0.13 -0.11 0.04 -0.04 2.15 1.92 1f43A19 GLN 24 HB3 -0.17 0.05 0.06 -0.04 2.02 1.92 1f43A19 GLN 24 HG2 -0.27 -0.18 -0.64 -0.04 2.40 1.27 1f43A19 GLN 24 HG3 -0.18 -0.04 -0.09 -0.04 2.39 2.04 1f43A19 GLN 24 HE21 -1.02 0.03 0.04 -0.04 6.97 5.98 1f43A19 GLN 24 HE22 -0.19 -0.10 0.02 -0.04 7.69 7.38 1f43A19 SER 25 H -0.09 0.05 0.12 -0.55 8.46 8.00 1f43A19 SER 25 HA -0.02 0.19 0.51 -0.75 4.49 4.41 1f43A19 SER 25 HB2 -0.03 0.04 0.13 -0.04 3.95 4.05 1f43A19 SER 25 HB3 -0.03 -0.03 0.22 -0.04 3.93 4.05 1f43A19 LEU 26 H -0.07 0.65 0.01 -0.55 8.37 8.41 1f43A19 LEU 26 HA -0.00 -0.03 0.48 -0.75 4.35 4.04 1f43A19 LEU 26 HB2 -0.03 0.09 0.10 -0.04 1.64 1.76 1f43A19 LEU 26 HB3 0.14 -0.10 -0.16 -0.04 1.64 1.47 1f43A19 LEU 26 HG -0.46 0.17 -0.13 -0.04 1.64 1.18 1f43A19 LEU 26 HD13 -0.30 -0.00 -0.19 -0.04 0.93 0.39 1f43A19 LEU 26 HD23 -0.11 -0.04 -0.36 -0.04 0.89 0.34 1f43A19 ASN 27 H 0.03 0.12 0.26 -0.55 8.53 8.40 1f43A19 ASN 27 HA 0.06 0.32 0.71 -0.75 4.76 5.10 1f43A19 ASN 27 HB2 0.03 -0.14 0.16 -0.04 2.88 2.89 1f43A19 ASN 27 HB3 0.03 0.15 0.10 -0.04 2.79 3.03 1f43A19 ASN 27 HD21 0.00 0.04 0.10 -0.04 7.03 7.14 1f43A19 ASN 27 HD22 0.01 0.06 0.04 -0.04 7.74 7.81 1f43A19 SER 28 H 0.04 0.26 0.16 -0.55 8.46 8.38 1f43A19 SER 28 HA 0.05 0.12 0.32 -0.75 4.49 4.22 1f43A19 SER 28 HB2 0.03 -0.01 0.14 -0.04 3.95 4.07 1f43A19 SER 28 HB3 0.02 0.06 -0.01 -0.04 3.93 3.97 1f43A19 LYS 29 H 0.03 0.02 -0.53 -0.55 8.42 7.38 1f43A19 LYS 29 HA 0.02 0.18 0.58 -0.75 4.32 4.35 1f43A19 LYS 29 HB2 0.02 -0.05 0.08 -0.04 1.87 1.88 1f43A19 LYS 29 HB3 0.02 0.08 -0.02 -0.04 1.79 1.83 1f43A19 LYS 29 HG2 0.02 -0.05 -0.01 -0.04 1.46 1.38 1f43A19 LYS 29 HG3 0.01 0.07 0.01 -0.04 1.46 1.51 1f43A19 LYS 29 HD2 0.01 0.06 -0.01 -0.04 1.69 1.70 1f43A19 LYS 29 HD3 0.01 0.00 0.04 -0.04 1.68 1.69 1f43A19 LYS 29 HE2 0.02 0.05 -0.30 -0.04 2.99 2.72 1f43A19 LYS 29 HE3 0.01 -0.04 -0.13 -0.04 2.99 2.79 1f43A19 GLU 30 H 0.04 0.06 -0.02 -0.55 8.60 8.14 1f43A19 GLU 30 HA 0.04 0.11 0.49 -0.75 4.29 4.18 1f43A19 GLU 30 HB2 0.06 -0.09 0.16 -0.04 2.09 2.19 1f43A19 GLU 30 HB3 0.04 0.10 0.02 -0.04 1.99 2.10 1f43A19 GLU 30 HG2 0.02 -0.03 0.02 -0.04 2.34 2.30 1f43A19 GLU 30 HG3 0.01 -0.06 0.16 -0.04 2.34 2.41 1f43A19 LYS 31 H 0.10 1.08 -0.14 -0.55 8.42 8.91 1f43A19 LYS 31 HA 0.29 0.06 0.27 -0.75 4.32 4.18 1f43A19 LYS 31 HB2 0.12 -0.03 -0.13 -0.04 1.87 1.79 1f43A19 LYS 31 HB3 0.15 0.13 -0.30 -0.04 1.79 1.73 1f43A19 LYS 31 HG2 0.05 0.16 -0.00 -0.04 1.46 1.63 1f43A19 LYS 31 HG3 0.03 -0.06 -0.43 -0.04 1.46 0.96 1f43A19 LYS 31 HD2 0.03 0.05 -0.09 -0.04 1.69 1.65 1f43A19 LYS 31 HD3 0.07 -0.02 -0.15 -0.04 1.68 1.53 1f43A19 LYS 31 HE2 0.03 0.02 0.09 -0.04 2.99 3.10 1f43A19 LYS 31 HE3 0.02 0.00 0.02 -0.04 2.99 2.99 1f43A19 GLU 32 H 0.05 0.24 -0.60 -0.55 8.60 7.74 1f43A19 GLU 32 HA 0.00 0.07 0.60 -0.75 4.29 4.21 1f43A19 GLU 32 HB2 0.00 -0.02 0.07 -0.04 2.09 2.10 1f43A19 GLU 32 HB3 0.01 0.08 0.11 -0.04 1.99 2.15 1f43A19 GLU 32 HG2 0.02 0.04 0.34 -0.04 2.34 2.70 1f43A19 GLU 32 HG3 0.01 0.04 -0.12 -0.04 2.34 2.24 1f43A19 GLU 33 H 0.03 0.55 -0.04 -0.55 8.60 8.60 1f43A19 GLU 33 HA 0.01 0.09 0.50 -0.75 4.29 4.13 1f43A19 GLU 33 HB2 0.03 -0.06 0.19 -0.04 2.09 2.20 1f43A19 GLU 33 HB3 0.01 -0.02 0.01 -0.04 1.99 1.96 1f43A19 GLU 33 HG2 0.01 -0.05 0.07 -0.04 2.34 2.32 1f43A19 GLU 33 HG3 0.01 -0.11 -0.06 -0.04 2.34 2.15 1f43A19 VAL 34 H 0.06 0.75 -0.08 -0.55 8.24 8.42 1f43A19 VAL 34 HA 0.04 0.10 0.53 -0.75 4.13 4.05 1f43A19 VAL 34 HB 0.20 0.11 0.05 -0.04 2.12 2.44 1f43A19 VAL 34 HG13 0.20 -0.02 -0.12 -0.04 0.97 0.99 1f43A19 VAL 34 HG23 0.06 -0.06 -0.02 -0.04 0.95 0.89 1f43A19 ALA 35 H 0.04 0.30 -0.46 -0.55 8.40 7.73 1f43A19 ALA 35 HA -0.10 -0.11 0.33 -0.75 4.34 3.71 1f43A19 ALA 35 HB3 -0.07 0.10 -0.27 -0.04 1.41 1.12 1f43A19 LYS 36 H -0.02 0.26 -0.58 -0.55 8.42 7.52 1f43A19 LYS 36 HA -0.06 0.16 0.64 -0.75 4.32 4.29 1f43A19 LYS 36 HB2 -0.03 -0.04 0.09 -0.04 1.87 1.85 1f43A19 LYS 36 HB3 -0.03 0.03 0.09 -0.04 1.79 1.84 1f43A19 LYS 36 HG2 -0.01 0.06 0.13 -0.04 1.46 1.60 1f43A19 LYS 36 HG3 -0.02 0.02 -0.23 -0.04 1.46 1.19 1f43A19 LYS 36 HD2 -0.01 -0.04 0.01 -0.04 1.69 1.61 1f43A19 LYS 36 HD3 -0.01 -0.05 -0.00 -0.04 1.68 1.58 1f43A19 LYS 36 HE2 -0.01 0.13 0.01 -0.04 2.99 3.08 1f43A19 LYS 36 HE3 -0.00 -0.11 -0.18 -0.04 2.99 2.66 1f43A19 LYS 37 H -0.02 0.11 -0.34 -0.55 8.42 7.62 1f43A19 LYS 37 HA -0.02 0.18 0.85 -0.75 4.32 4.57 1f43A19 LYS 37 HB2 -0.00 -0.04 0.08 -0.04 1.87 1.87 1f43A19 LYS 37 HB3 -0.01 0.04 0.07 -0.04 1.79 1.85 1f43A19 LYS 37 HG2 0.01 0.15 0.09 -0.04 1.46 1.67 1f43A19 LYS 37 HG3 0.01 0.05 0.06 -0.04 1.46 1.55 1f43A19 LYS 37 HD2 0.01 -0.03 -0.04 -0.04 1.69 1.58 1f43A19 LYS 37 HD3 0.02 -0.05 -0.07 -0.04 1.68 1.54 1f43A19 LYS 37 HE2 0.02 -0.01 -0.11 -0.04 2.99 2.84 1f43A19 LYS 37 HE3 0.01 0.08 -0.61 -0.04 2.99 2.43 1f43A19 CYS 38 H -0.03 0.53 0.07 -0.55 8.50 8.52 1f43A19 CYS 38 HA 0.01 0.17 0.80 -0.75 4.58 4.80 1f43A19 CYS 38 HB2 0.06 0.02 0.00 -0.04 2.97 3.01 1f43A19 CYS 38 HB3 0.16 0.04 -0.01 -0.04 2.97 3.12 1f43A19 GLY 39 H -0.17 0.08 -0.14 -0.55 8.43 7.66 1f43A19 GLY 39 HA2 -0.25 0.06 0.22 -0.51 4.01 3.53 1f43A19 GLY 39 HA3 -0.43 0.14 0.89 -0.51 4.01 4.10 1f43A19 ILE 40 H -0.29 0.10 0.30 -0.55 8.25 7.81 1f43A19 ILE 40 HA -0.53 0.22 0.91 -0.75 4.18 4.03 1f43A19 ILE 40 HB -0.22 -0.05 0.14 -0.04 1.89 1.72 1f43A19 ILE 40 HG12 -0.37 0.08 -0.36 -0.04 1.49 0.80 1f43A19 ILE 40 HG13 -0.14 -0.01 -0.11 -0.04 1.21 0.91 1f43A19 ILE 40 HG23 -0.33 0.01 -0.01 -0.04 0.93 0.57 1f43A19 ILE 40 HD13 0.22 0.00 -0.19 -0.04 0.88 0.87 1f43A19 THR 41 H -0.17 0.04 0.27 -0.55 8.28 7.86 1f43A19 THR 41 HA -0.08 0.30 0.71 -0.75 4.39 4.56 1f43A19 THR 41 HB -0.04 -0.24 0.04 -0.04 4.32 4.04 1f43A19 THR 41 HG23 -0.05 0.05 0.11 -0.04 1.22 1.28 1f43A19 PRO 42 HA -0.02 0.08 0.26 -0.51 4.44 4.24 1f43A19 PRO 42 HB2 -0.01 0.06 -0.01 -0.04 2.28 2.28 1f43A19 PRO 42 HB3 -0.00 0.05 0.08 -0.04 2.02 2.10 1f43A19 PRO 42 HG2 -0.01 0.09 0.09 -0.04 2.03 2.16 1f43A19 PRO 42 HG3 -0.01 0.05 0.09 -0.04 2.03 2.12 1f43A19 PRO 42 HD2 -0.03 0.15 0.22 -0.04 3.68 3.99 1f43A19 PRO 42 HD3 -0.04 0.21 0.22 -0.04 3.65 4.00 1f43A19 LEU 43 H -0.02 0.05 -0.53 -0.55 8.37 7.32 1f43A19 LEU 43 HA 0.00 0.18 0.66 -0.75 4.35 4.45 1f43A19 LEU 43 HB2 0.00 0.01 0.04 -0.04 1.64 1.65 1f43A19 LEU 43 HB3 0.01 0.04 -0.03 -0.04 1.64 1.63 1f43A19 LEU 43 HG 0.02 -0.03 0.10 -0.04 1.64 1.69 1f43A19 LEU 43 HD13 0.01 0.01 0.01 -0.04 0.93 0.91 1f43A19 LEU 43 HD23 0.02 0.02 -0.03 -0.04 0.89 0.87 1f43A19 GLN 44 H -0.02 0.10 -0.09 -0.55 8.47 7.92 1f43A19 GLN 44 HA 0.15 0.16 0.66 -0.75 4.36 4.57 1f43A19 GLN 44 HB2 -0.11 -0.19 0.26 -0.04 2.15 2.06 1f43A19 GLN 44 HB3 0.26 0.09 0.10 -0.04 2.02 2.43 1f43A19 GLN 44 HG2 -0.03 -0.12 0.12 -0.04 2.40 2.33 1f43A19 GLN 44 HG3 -0.05 0.11 0.03 -0.04 2.39 2.43 1f43A19 GLN 44 HE21 0.01 -0.08 -0.07 -0.04 6.97 6.79 1f43A19 GLN 44 HE22 0.05 0.15 -0.10 -0.04 7.69 7.74 1f43A19 VAL 45 H -0.19 0.57 0.20 -0.55 8.24 8.28 1f43A19 VAL 45 HA -1.43 0.02 0.28 -0.75 4.13 2.25 1f43A19 VAL 45 HB -0.19 -0.01 -0.02 -0.04 2.12 1.86 1f43A19 VAL 45 HG13 -0.17 -0.03 0.01 -0.04 0.97 0.73 1f43A19 VAL 45 HG23 -0.05 0.00 -0.19 -0.04 0.95 0.67 1f43A19 ARG 46 H -0.06 0.07 -1.02 -0.55 8.46 6.90 1f43A19 ARG 46 HA 0.08 0.13 0.60 -0.75 4.34 4.41 1f43A19 ARG 46 HB2 0.04 0.01 -0.03 -0.04 1.90 1.88 1f43A19 ARG 46 HB3 0.04 -0.01 0.01 -0.04 1.80 1.80 1f43A19 ARG 46 HG2 0.00 0.24 0.01 -0.04 1.67 1.88 1f43A19 ARG 46 HG3 0.02 0.06 0.06 -0.04 1.67 1.76 1f43A19 ARG 46 HD2 0.01 0.01 0.10 -0.04 3.22 3.30 1f43A19 ARG 46 HD3 0.02 0.02 0.10 -0.04 3.22 3.31 1f43A19 VAL 47 H 0.03 0.29 0.10 -0.55 8.24 8.11 1f43A19 VAL 47 HA 0.03 0.08 0.56 -0.75 4.13 4.04 1f43A19 VAL 47 HB -0.02 -0.01 0.08 -0.04 2.12 2.13 1f43A19 VAL 47 HG13 0.02 0.04 0.11 -0.04 0.97 1.10 1f43A19 VAL 47 HG23 0.08 0.01 0.19 -0.04 0.95 1.19 1f43A19 TRP 48 H 0.18 0.89 0.17 -0.55 7.97 8.66 1f43A19 TRP 48 HA 0.02 0.07 0.40 -0.75 4.62 4.35 1f43A19 TRP 48 HB2 -0.11 -0.05 -0.15 -0.04 3.23 2.88 1f43A19 TRP 48 HB3 -0.07 0.02 -0.19 -0.04 3.23 2.94 1f43A19 TRP 48 HD1 0.03 -0.05 0.01 -0.04 7.22 7.18 1f43A19 TRP 48 HE1 0.12 0.02 -0.02 -0.04 10.20 10.28 1f43A19 TRP 48 HE3 0.06 -0.01 -0.15 -0.04 7.59 7.44 1f43A19 TRP 48 HZ2 0.07 -0.06 -0.05 -0.04 7.44 7.35 1f43A19 TRP 48 HZ3 -0.16 0.01 -0.05 -0.04 7.13 6.89 1f43A19 TRP 48 HH2 -0.15 -0.10 -0.34 -0.04 7.19 6.55 1f43A19 PHE 49 H 0.10 0.28 -0.38 -0.55 8.34 7.78 1f43A19 PHE 49 HA 0.21 0.03 0.35 -0.75 4.62 4.46 1f43A19 PHE 49 HB2 0.13 0.31 0.13 -0.04 3.15 3.68 1f43A19 PHE 49 HB3 0.14 -0.02 0.08 -0.04 3.06 3.23 1f43A19 PHE 49 HD2 0.18 0.02 -0.08 -0.04 7.28 7.36 1f43A19 PHE 49 HE2 0.11 -0.06 -0.11 -0.04 7.38 7.28 1f43A19 PHE 49 HZ 0.09 -0.04 -0.13 -0.04 7.32 7.19 1f43A19 ILE 50 H 0.17 0.14 -0.90 -0.55 8.25 7.11 1f43A19 ILE 50 HA 0.11 0.04 0.34 -0.75 4.18 3.91 1f43A19 ILE 50 HB 0.05 0.15 0.28 -0.04 1.89 2.33 1f43A19 ILE 50 HG12 0.09 0.20 0.13 -0.04 1.49 1.87 1f43A19 ILE 50 HG13 0.04 -0.10 0.04 -0.04 1.21 1.14 1f43A19 ILE 50 HG23 0.01 -0.04 -0.10 -0.04 0.93 0.76 1f43A19 ILE 50 HD13 0.05 -0.04 0.04 -0.04 0.88 0.89 1f43A19 ASN 51 H -0.00 0.40 -0.01 -0.55 8.53 8.38 1f43A19 ASN 51 HA -0.03 0.09 0.51 -0.75 4.76 4.57 1f43A19 ASN 51 HB2 -0.17 0.05 0.12 -0.04 2.88 2.84 1f43A19 ASN 51 HB3 -0.12 -0.01 0.04 -0.04 2.79 2.66 1f43A19 ASN 51 HD21 -0.18 -0.00 0.03 -0.04 7.03 6.83 1f43A19 ASN 51 HD22 -0.10 -0.03 0.02 -0.04 7.74 7.59 1f43A19 LYS 52 H 0.07 0.31 -0.27 -0.55 8.42 7.98 1f43A19 LYS 52 HA -0.05 0.09 0.59 -0.75 4.32 4.20 1f43A19 LYS 52 HB2 0.34 0.19 0.09 -0.04 1.87 2.44 1f43A19 LYS 52 HB3 0.14 -0.02 -0.06 -0.04 1.79 1.81 1f43A19 LYS 52 HG2 -0.07 -0.02 -0.03 -0.04 1.46 1.30 1f43A19 LYS 52 HG3 0.61 -0.07 -0.05 -0.04 1.46 1.91 1f43A19 LYS 52 HD2 -0.01 0.03 0.03 -0.04 1.69 1.71 1f43A19 LYS 52 HD3 -0.05 0.02 -0.04 -0.04 1.68 1.57 1f43A19 LYS 52 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.94 1f43A19 LYS 52 HE3 0.22 -0.03 -0.04 -0.04 2.99 3.09 1f43A19 ARG 53 H 0.12 0.35 -0.37 -0.55 8.46 8.02 1f43A19 ARG 53 HA 0.01 0.16 0.79 -0.75 4.34 4.55 1f43A19 ARG 53 HB2 0.20 -0.10 -0.02 -0.04 1.90 1.94 1f43A19 ARG 53 HB3 0.18 0.10 0.22 -0.04 1.80 2.26 1f43A19 ARG 53 HG2 0.19 -0.08 0.17 -0.04 1.67 1.91 1f43A19 ARG 53 HG3 0.56 0.03 0.12 -0.04 1.67 2.34 1f43A19 ARG 53 HD2 0.01 0.04 0.21 -0.04 3.22 3.44 1f43A19 ARG 53 HD3 0.00 -0.08 0.13 -0.04 3.22 3.23 1f43A19 MET 54 H 0.02 0.11 -0.38 -0.55 8.47 7.67 1f43A19 MET 54 HA 0.05 -0.06 0.49 -0.75 4.52 4.24 1f43A19 MET 54 HB2 0.00 0.07 0.21 -0.04 2.15 2.39 1f43A19 MET 54 HB3 0.01 -0.08 0.16 -0.04 2.03 2.07 1f43A19 MET 54 HG2 0.02 -0.00 -0.06 -0.04 2.63 2.55 1f43A19 MET 54 HG3 0.02 0.00 -0.01 -0.04 2.56 2.53 1f43A19 MET 54 HE3 -0.01 -0.02 -0.03 -0.04 2.10 2.00 1f43A19 ARG 55 H 0.06 0.25 0.48 -0.55 8.46 8.70 1f43A19 ARG 55 HA 0.05 0.12 0.58 -0.75 4.34 4.34 1f43A19 ARG 55 HB2 0.05 -0.07 0.21 -0.04 1.90 2.06 1f43A19 ARG 55 HB3 0.04 -0.08 -0.00 -0.04 1.80 1.72 1f43A19 ARG 55 HG2 0.10 0.12 -0.10 -0.04 1.67 1.75 1f43A19 ARG 55 HG3 0.07 -0.02 0.06 -0.04 1.67 1.74 1f43A19 ARG 55 HD2 0.06 -0.04 -0.03 -0.04 3.22 3.17 1f43A19 ARG 55 HD3 0.04 -0.07 -0.01 -0.04 3.22 3.14 1f43A19 SER 56 H 0.04 0.06 0.10 -0.55 8.46 8.11 1f43A19 SER 56 HA 0.02 -0.02 0.38 -0.75 4.49 4.12 1f43A19 SER 56 HB2 0.03 -0.04 0.16 -0.04 3.95 4.07 1f43A19 SER 56 HB3 0.03 0.01 0.13 -0.04 3.93 4.06 1f43A19 LYS 57 H 0.02 0.08 0.20 -0.55 8.42 8.16 1f43A19 LYS 57 HA 0.01 0.19 0.30 -0.75 4.32 4.07 1f43A19 LYS 57 HB2 0.01 0.12 0.10 -0.04 1.87 2.06 1f43A19 LYS 57 HB3 0.01 -0.06 0.12 -0.04 1.79 1.82 1f43A19 LYS 57 HG2 0.01 -0.04 0.04 -0.04 1.46 1.43 1f43A19 LYS 57 HG3 0.01 -0.01 0.06 -0.04 1.46 1.47 1f43A19 LYS 57 HD2 0.01 0.01 0.01 -0.04 1.69 1.68 1f43A19 LYS 57 HD3 0.01 0.07 0.02 -0.04 1.68 1.73 1f43A19 LYS 57 HE2 0.00 -0.03 0.02 -0.04 2.99 2.94 1f43A19 LYS 57 HE3 0.00 -0.00 0.01 -0.04 2.99 2.96