============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. HIS 18 0.900 -17.300 -19.745 -11.454 -99.200 -91.000 TRP 29 1.040 -19.910 -4.941 -13.322 -99.200 -91.000 TRP6 29 1.020 -18.876 -3.690 -15.032 -99.200 -91.000 HIS 32 0.900 -32.531 -1.373 -16.488 -99.200 -91.000 HIS 37 0.900 -30.049 -20.032 -22.940 -99.200 -91.000 PHE 47 1.000 -13.176 -28.862 -21.043 -99.200 -91.000 HIS 66 0.900 -7.451 -21.086 -20.211 -99.200 -91.000 TYR 70 0.840 -15.050 -25.446 -12.620 -99.200 -91.000 HIS 89 0.900 -18.895 5.093 -23.788 -99.200 -91.000 PHE 105 1.000 -11.948 -3.466 6.179 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l4sA19 THR 1 HA -0.01 -0.11 0.21 -0.75 4.39 3.73 1l4sA19 THR 1 HB -0.01 -0.03 0.06 -0.04 4.32 4.30 1l4sA19 THR 1 HG23 -0.02 -0.01 0.08 -0.04 1.22 1.23 1l4sA19 MET 2 H -0.02 0.03 0.06 -0.55 8.47 8.00 1l4sA19 MET 2 HA -0.03 0.11 0.39 -0.75 4.52 4.23 1l4sA19 MET 2 HB2 -0.02 -0.02 -0.06 -0.04 2.15 2.01 1l4sA19 MET 2 HB3 -0.02 0.03 0.04 -0.04 2.03 2.05 1l4sA19 MET 2 HG2 -0.02 0.01 0.02 -0.04 2.63 2.60 1l4sA19 MET 2 HG3 -0.02 -0.01 -0.05 -0.04 2.56 2.43 1l4sA19 MET 2 HE3 -0.01 -0.04 0.01 -0.04 2.10 2.02 1l4sA19 ASN 3 H -0.08 0.24 0.16 -0.55 8.53 8.31 1l4sA19 ASN 3 HA -0.13 0.15 0.98 -0.75 4.76 5.00 1l4sA19 ASN 3 HB2 -0.27 0.19 0.06 -0.04 2.88 2.82 1l4sA19 ASN 3 HB3 -0.74 -0.13 0.23 -0.04 2.79 2.11 1l4sA19 ASN 3 HD21 -0.16 0.11 -0.03 -0.04 7.03 6.92 1l4sA19 ASN 3 HD22 -0.13 -0.06 -0.00 -0.04 7.74 7.51 1l4sA19 ILE 4 H -0.06 0.24 0.14 -0.55 8.25 8.02 1l4sA19 ILE 4 HA 0.05 0.37 1.10 -0.75 4.18 4.93 1l4sA19 ILE 4 HB -0.00 -0.05 0.05 -0.04 1.89 1.84 1l4sA19 ILE 4 HG12 0.00 0.08 -0.21 -0.04 1.49 1.32 1l4sA19 ILE 4 HG13 -0.02 -0.04 -0.45 -0.04 1.21 0.67 1l4sA19 ILE 4 HG23 0.01 -0.00 -0.15 -0.04 0.93 0.75 1l4sA19 ILE 4 HD13 -0.00 -0.02 -0.13 -0.04 0.88 0.69 1l4sA19 THR 5 H 0.11 0.81 0.46 -0.55 8.28 9.11 1l4sA19 THR 5 HA 0.05 0.16 0.91 -0.75 4.39 4.76 1l4sA19 THR 5 HB 0.08 -0.03 0.05 -0.04 4.32 4.38 1l4sA19 THR 5 HG23 0.12 0.01 -0.11 -0.04 1.22 1.20 1l4sA19 SER 6 H 0.03 0.32 0.22 -0.55 8.46 8.48 1l4sA19 SER 6 HA 0.02 0.10 0.72 -0.75 4.49 4.58 1l4sA19 SER 6 HB2 0.02 0.17 0.23 -0.04 3.95 4.33 1l4sA19 SER 6 HB3 0.01 0.04 -0.24 -0.04 3.93 3.70 1l4sA19 LYS 7 H 0.01 0.27 0.21 -0.55 8.42 8.37 1l4sA19 LYS 7 HA 0.01 0.23 0.82 -0.75 4.32 4.62 1l4sA19 LYS 7 HB2 0.00 -0.00 0.16 -0.04 1.87 2.00 1l4sA19 LYS 7 HB3 0.00 0.04 0.22 -0.04 1.79 2.01 1l4sA19 LYS 7 HG2 0.01 -0.11 -0.14 -0.04 1.46 1.17 1l4sA19 LYS 7 HG3 -0.00 0.01 0.03 -0.04 1.46 1.45 1l4sA19 LYS 7 HD2 0.00 0.03 0.04 -0.04 1.69 1.72 1l4sA19 LYS 7 HD3 0.00 0.01 -0.04 -0.04 1.68 1.61 1l4sA19 LYS 7 HE2 -0.01 -0.02 0.00 -0.04 2.99 2.93 1l4sA19 LYS 7 HE3 -0.00 0.01 0.02 -0.04 2.99 2.98 1l4sA19 GLN 8 H 0.02 -0.01 -0.38 -0.55 8.47 7.55 1l4sA19 GLN 8 HA 0.02 0.21 0.80 -0.75 4.36 4.63 1l4sA19 GLN 8 HB2 0.04 -0.07 -0.03 -0.04 2.15 2.05 1l4sA19 GLN 8 HB3 0.05 0.01 -0.07 -0.04 2.02 1.96 1l4sA19 GLN 8 HG2 0.01 0.19 0.09 -0.04 2.40 2.66 1l4sA19 GLN 8 HG3 0.01 -0.08 -0.14 -0.04 2.39 2.14 1l4sA19 GLN 8 HE21 0.03 0.01 -0.00 -0.04 6.97 6.96 1l4sA19 GLN 8 HE22 0.00 -0.01 -0.05 -0.04 7.69 7.60 1l4sA19 MET 9 H 0.02 -0.05 0.05 -0.55 8.47 7.95 1l4sA19 MET 9 HA 0.02 0.25 0.87 -0.75 4.52 4.90 1l4sA19 MET 9 HB2 0.01 -0.02 0.02 -0.04 2.15 2.12 1l4sA19 MET 9 HB3 -0.01 -0.01 0.16 -0.04 2.03 2.13 1l4sA19 MET 9 HG2 -0.00 -0.02 -0.02 -0.04 2.63 2.55 1l4sA19 MET 9 HG3 0.03 0.07 -0.01 -0.04 2.56 2.60 1l4sA19 MET 9 HE3 0.16 0.00 -0.10 -0.04 2.10 2.12 1l4sA19 GLU 10 H -0.00 0.12 0.15 -0.55 8.60 8.32 1l4sA19 GLU 10 HA 0.00 0.27 0.92 -0.75 4.29 4.73 1l4sA19 GLU 10 HB2 0.01 0.05 -0.06 -0.04 2.09 2.04 1l4sA19 GLU 10 HB3 0.00 -0.04 -0.04 -0.04 1.99 1.88 1l4sA19 GLU 10 HG2 0.00 0.08 -0.05 -0.04 2.34 2.33 1l4sA19 GLU 10 HG3 0.00 -0.04 0.16 -0.04 2.34 2.42 1l4sA19 ILE 11 H 0.00 0.21 0.12 -0.55 8.25 8.04 1l4sA19 ILE 11 HA -0.01 0.05 0.70 -0.75 4.18 4.17 1l4sA19 ILE 11 HB -0.00 0.01 0.19 -0.04 1.89 2.05 1l4sA19 ILE 11 HG12 0.00 -0.12 0.07 -0.04 1.49 1.40 1l4sA19 ILE 11 HG13 0.00 0.15 0.12 -0.04 1.21 1.44 1l4sA19 ILE 11 HG23 -0.00 0.01 -0.09 -0.04 0.93 0.80 1l4sA19 ILE 11 HD13 0.00 -0.04 -0.28 -0.04 0.88 0.52 1l4sA19 THR 12 H -0.01 0.14 0.22 -0.55 8.28 8.08 1l4sA19 THR 12 HA 0.00 0.32 0.79 -0.75 4.39 4.75 1l4sA19 THR 12 HB 0.01 0.09 0.15 -0.04 4.32 4.53 1l4sA19 THR 12 HG23 -0.00 0.03 -0.09 -0.04 1.22 1.12 1l4sA19 PRO 13 HA 0.01 0.13 0.39 -0.51 4.44 4.47 1l4sA19 PRO 13 HB2 0.02 0.04 -0.00 -0.04 2.28 2.29 1l4sA19 PRO 13 HB3 0.01 0.10 0.13 -0.04 2.02 2.21 1l4sA19 PRO 13 HG2 0.01 0.08 0.09 -0.04 2.03 2.17 1l4sA19 PRO 13 HG3 0.01 0.11 0.10 -0.04 2.03 2.21 1l4sA19 PRO 13 HD2 0.01 0.09 0.21 -0.04 3.68 3.95 1l4sA19 PRO 13 HD3 0.01 0.23 0.27 -0.04 3.65 4.12 1l4sA19 ALA 14 H 0.03 0.04 -0.52 -0.55 8.40 7.41 1l4sA19 ALA 14 HA 0.05 0.22 0.65 -0.75 4.34 4.50 1l4sA19 ALA 14 HB3 0.07 0.03 0.02 -0.04 1.41 1.49 1l4sA19 ILE 15 H 0.03 0.09 -0.05 -0.55 8.25 7.77 1l4sA19 ILE 15 HA 0.04 0.10 0.47 -0.75 4.18 4.03 1l4sA19 ILE 15 HB -0.02 0.04 0.12 -0.04 1.89 1.99 1l4sA19 ILE 15 HG12 -0.22 0.03 0.02 -0.04 1.49 1.28 1l4sA19 ILE 15 HG13 -0.03 -0.13 0.09 -0.04 1.21 1.10 1l4sA19 ILE 15 HG23 -0.08 0.02 -0.03 -0.04 0.93 0.80 1l4sA19 ILE 15 HD13 -0.08 0.02 0.10 -0.04 0.88 0.88 1l4sA19 ARG 16 H 0.02 0.40 -0.21 -0.55 8.46 8.12 1l4sA19 ARG 16 HA 0.01 0.11 0.42 -0.75 4.34 4.14 1l4sA19 ARG 16 HB2 0.00 0.06 -0.01 -0.04 1.90 1.91 1l4sA19 ARG 16 HB3 0.01 0.09 -0.02 -0.04 1.80 1.84 1l4sA19 ARG 16 HG2 0.02 -0.07 0.07 -0.04 1.67 1.65 1l4sA19 ARG 16 HG3 0.01 0.04 -0.28 -0.04 1.67 1.41 1l4sA19 ARG 16 HD2 0.00 0.04 -0.06 -0.04 3.22 3.16 1l4sA19 ARG 16 HD3 0.01 -0.01 -0.12 -0.04 3.22 3.05 1l4sA19 GLN 17 H 0.04 0.23 -0.39 -0.55 8.47 7.81 1l4sA19 GLN 17 HA 0.02 0.06 0.42 -0.75 4.36 4.10 1l4sA19 GLN 17 HB2 0.03 0.07 0.17 -0.04 2.15 2.37 1l4sA19 GLN 17 HB3 0.05 0.04 0.23 -0.04 2.02 2.30 1l4sA19 GLN 17 HG2 0.03 -0.07 -0.04 -0.04 2.40 2.28 1l4sA19 GLN 17 HG3 0.02 0.01 0.02 -0.04 2.39 2.40 1l4sA19 GLN 17 HE21 0.04 -0.03 -0.13 -0.04 6.97 6.80 1l4sA19 GLN 17 HE22 0.05 -0.01 -0.07 -0.04 7.69 7.62 1l4sA19 HIS 18 H 0.14 0.46 -0.32 -0.55 8.41 8.14 1l4sA19 HIS 18 HA 0.03 0.05 0.41 -0.75 4.63 4.36 1l4sA19 HIS 18 HB2 0.10 0.02 0.10 -0.04 3.26 3.44 1l4sA19 HIS 18 HB3 0.04 0.03 0.15 -0.04 3.20 3.38 1l4sA19 HIS 18 HD2 -0.00 0.01 -0.13 -0.04 6.97 6.81 1l4sA19 HIS 18 HE1 0.03 0.01 -0.04 -0.04 7.75 7.70 1l4sA19 VAL 19 H 0.06 0.42 -0.26 -0.55 8.24 7.91 1l4sA19 VAL 19 HA -0.15 0.03 0.37 -0.75 4.13 3.62 1l4sA19 VAL 19 HB -0.01 0.10 0.10 -0.04 2.12 2.27 1l4sA19 VAL 19 HG13 -0.03 -0.01 -0.17 -0.04 0.97 0.72 1l4sA19 VAL 19 HG23 0.03 0.05 0.00 -0.04 0.95 0.98 1l4sA19 ALA 20 H -0.02 0.63 -0.19 -0.55 8.40 8.27 1l4sA19 ALA 20 HA -0.02 0.03 0.42 -0.75 4.34 4.01 1l4sA19 ALA 20 HB3 -0.01 0.08 0.06 -0.04 1.41 1.50 1l4sA19 ASP 21 H -0.04 0.75 -0.23 -0.55 8.40 8.33 1l4sA19 ASP 21 HA -0.02 0.01 0.42 -0.75 4.63 4.29 1l4sA19 ASP 21 HB2 -0.01 -0.07 0.06 -0.04 2.71 2.65 1l4sA19 ASP 21 HB3 -0.01 0.12 0.13 -0.04 2.70 2.90 1l4sA19 ARG 22 H -0.14 0.48 -0.21 -0.55 8.46 8.04 1l4sA19 ARG 22 HA -0.06 0.04 0.44 -0.75 4.34 4.01 1l4sA19 ARG 22 HB2 -0.12 -0.04 0.07 -0.04 1.90 1.76 1l4sA19 ARG 22 HB3 -0.20 -0.02 0.07 -0.04 1.80 1.61 1l4sA19 ARG 22 HG2 -0.21 -0.11 0.00 -0.04 1.67 1.31 1l4sA19 ARG 22 HG3 -0.15 0.40 0.17 -0.04 1.67 2.05 1l4sA19 ARG 22 HD2 -0.08 0.00 -0.67 -0.04 3.22 2.44 1l4sA19 ARG 22 HD3 -0.11 -0.10 -0.10 -0.04 3.22 2.88 1l4sA19 LEU 23 H -0.05 0.14 -0.78 -0.55 8.37 7.14 1l4sA19 LEU 23 HA -0.01 0.04 0.44 -0.75 4.35 4.06 1l4sA19 LEU 23 HB2 -0.03 0.06 0.36 -0.04 1.64 1.99 1l4sA19 LEU 23 HB3 -0.01 0.03 0.22 -0.04 1.64 1.84 1l4sA19 LEU 23 HG -0.01 -0.08 -0.02 -0.04 1.64 1.49 1l4sA19 LEU 23 HD13 0.01 0.01 -0.09 -0.04 0.93 0.81 1l4sA19 LEU 23 HD23 -0.02 0.01 -0.07 -0.04 0.89 0.78 1l4sA19 ALA 24 H -0.01 0.72 0.12 -0.55 8.40 8.69 1l4sA19 ALA 24 HA 0.01 0.07 0.34 -0.75 4.34 4.01 1l4sA19 ALA 24 HB3 0.00 0.00 0.08 -0.04 1.41 1.45 1l4sA19 LYS 25 H 0.01 0.19 -0.76 -0.55 8.42 7.31 1l4sA19 LYS 25 HA 0.04 0.05 0.53 -0.75 4.32 4.18 1l4sA19 LYS 25 HB2 0.01 0.13 0.09 -0.04 1.87 2.06 1l4sA19 LYS 25 HB3 0.01 0.04 0.05 -0.04 1.79 1.85 1l4sA19 LYS 25 HG2 0.04 -0.04 0.10 -0.04 1.46 1.52 1l4sA19 LYS 25 HG3 0.02 -0.04 -0.00 -0.04 1.46 1.39 1l4sA19 LYS 25 HD2 0.03 -0.03 -0.06 -0.04 1.69 1.58 1l4sA19 LYS 25 HD3 0.07 0.10 -0.42 -0.04 1.68 1.39 1l4sA19 LYS 25 HE2 0.15 -0.07 0.03 -0.04 2.99 3.06 1l4sA19 LYS 25 HE3 0.07 -0.01 0.03 -0.04 2.99 3.04 1l4sA19 LEU 26 H 0.05 0.39 -0.39 -0.55 8.37 7.88 1l4sA19 LEU 26 HA 0.40 -0.01 0.50 -0.75 4.35 4.49 1l4sA19 LEU 26 HB2 0.07 0.23 0.28 -0.04 1.64 2.18 1l4sA19 LEU 26 HB3 0.22 -0.17 0.17 -0.04 1.64 1.82 1l4sA19 LEU 26 HG -0.03 0.01 0.04 -0.04 1.64 1.63 1l4sA19 LEU 26 HD13 -0.09 -0.06 -0.04 -0.04 0.93 0.70 1l4sA19 LEU 26 HD23 -0.44 -0.04 -0.02 -0.04 0.89 0.34 1l4sA19 GLU 27 H 0.12 0.61 -0.23 -0.55 8.60 8.55 1l4sA19 GLU 27 HA 0.03 0.17 0.38 -0.75 4.29 4.12 1l4sA19 GLU 27 HB2 0.03 0.12 0.13 -0.04 2.09 2.32 1l4sA19 GLU 27 HB3 -0.03 -0.08 0.09 -0.04 1.99 1.93 1l4sA19 GLU 27 HG2 0.00 0.05 0.02 -0.04 2.34 2.37 1l4sA19 GLU 27 HG3 0.00 0.01 0.03 -0.04 2.34 2.34 1l4sA19 LYS 28 H -0.11 0.13 0.05 -0.55 8.42 7.94 1l4sA19 LYS 28 HA -0.22 0.09 0.26 -0.75 4.32 3.70 1l4sA19 LYS 28 HB2 -0.43 0.03 0.06 -0.04 1.87 1.49 1l4sA19 LYS 28 HB3 -0.30 -0.03 0.11 -0.04 1.79 1.53 1l4sA19 LYS 28 HG2 -0.72 -0.01 -0.04 -0.04 1.46 0.65 1l4sA19 LYS 28 HG3 -1.77 -0.05 -0.25 -0.04 1.46 -0.65 1l4sA19 LYS 28 HD2 -3.01 0.01 -0.25 -0.04 1.69 -1.61 1l4sA19 LYS 28 HD3 -0.91 0.03 -0.16 -0.04 1.68 0.60 1l4sA19 LYS 28 HE2 -0.68 -0.01 -0.07 -0.04 2.99 2.19 1l4sA19 LYS 28 HE3 -0.64 0.02 -0.07 -0.04 2.99 2.27 1l4sA19 TRP 29 H -0.04 -0.07 -1.03 -0.55 7.97 6.29 1l4sA19 TRP 29 HA -0.03 0.08 0.50 -0.75 4.62 4.42 1l4sA19 TRP 29 HB2 -0.02 0.12 -0.03 -0.04 3.23 3.25 1l4sA19 TRP 29 HB3 -0.02 -0.03 -0.04 -0.04 3.23 3.09 1l4sA19 TRP 29 HD1 -0.02 -0.06 -0.04 -0.04 7.22 7.06 1l4sA19 TRP 29 HE1 -0.02 0.00 -0.04 -0.04 10.20 10.10 1l4sA19 TRP 29 HE3 -0.02 -0.01 -0.04 -0.04 7.59 7.48 1l4sA19 TRP 29 HZ2 -0.01 -0.02 -0.06 -0.04 7.44 7.30 1l4sA19 TRP 29 HZ3 -0.03 -0.11 -0.49 -0.04 7.13 6.46 1l4sA19 TRP 29 HH2 -0.02 -0.01 -0.05 -0.04 7.19 7.07 1l4sA19 GLN 30 H 0.14 0.53 -0.06 -0.55 8.47 8.53 1l4sA19 GLN 30 HA 0.07 -0.08 0.39 -0.75 4.36 3.99 1l4sA19 GLN 30 HB2 0.03 -0.05 0.09 -0.04 2.15 2.17 1l4sA19 GLN 30 HB3 0.06 0.05 0.15 -0.04 2.02 2.24 1l4sA19 GLN 30 HG2 0.04 0.05 0.21 -0.04 2.40 2.66 1l4sA19 GLN 30 HG3 -0.00 0.16 0.21 -0.04 2.39 2.72 1l4sA19 GLN 30 HE21 0.02 0.07 -0.06 -0.04 6.97 6.96 1l4sA19 GLN 30 HE22 0.01 -0.08 -0.02 -0.04 7.69 7.57 1l4sA19 THR 31 H 0.01 0.60 0.26 -0.55 8.28 8.60 1l4sA19 THR 31 HA -0.21 0.12 0.48 -0.75 4.39 4.03 1l4sA19 THR 31 HB -0.10 0.11 0.03 -0.04 4.32 4.33 1l4sA19 THR 31 HG23 0.02 -0.01 0.07 -0.04 1.22 1.26 1l4sA19 HIS 32 H 0.02 0.01 -0.05 -0.55 8.41 7.85 1l4sA19 HIS 32 HA 0.01 0.20 0.64 -0.75 4.63 4.73 1l4sA19 HIS 32 HB2 0.02 -0.17 0.10 -0.04 3.26 3.16 1l4sA19 HIS 32 HB3 0.01 0.05 0.08 -0.04 3.20 3.30 1l4sA19 HIS 32 HD2 0.01 -0.07 -0.09 -0.04 6.97 6.77 1l4sA19 HIS 32 HE1 0.00 -0.05 0.04 -0.04 7.75 7.69 1l4sA19 LEU 33 H 0.16 -0.00 0.12 -0.55 8.37 8.10 1l4sA19 LEU 33 HA 0.06 0.02 0.31 -0.75 4.35 3.99 1l4sA19 LEU 33 HB2 0.05 0.23 0.01 -0.04 1.64 1.89 1l4sA19 LEU 33 HB3 0.04 -0.07 -0.03 -0.04 1.64 1.54 1l4sA19 LEU 33 HG 0.07 -0.23 -0.28 -0.04 1.64 1.17 1l4sA19 LEU 33 HD13 0.05 0.02 -0.17 -0.04 0.93 0.79 1l4sA19 LEU 33 HD23 0.05 0.00 -0.11 -0.04 0.89 0.80 1l4sA19 ILE 34 H 0.04 0.28 0.11 -0.55 8.25 8.13 1l4sA19 ILE 34 HA 0.03 0.16 0.86 -0.75 4.18 4.47 1l4sA19 ILE 34 HB 0.02 0.03 0.15 -0.04 1.89 2.04 1l4sA19 ILE 34 HG12 0.00 -0.03 -0.10 -0.04 1.49 1.32 1l4sA19 ILE 34 HG13 0.03 0.29 -0.61 -0.04 1.21 0.87 1l4sA19 ILE 34 HG23 0.01 -0.00 -0.07 -0.04 0.93 0.82 1l4sA19 ILE 34 HD13 0.01 -0.05 -0.10 -0.04 0.88 0.70 1l4sA19 ASN 35 H 0.02 0.19 0.06 -0.55 8.53 8.25 1l4sA19 ASN 35 HA -0.00 0.14 0.36 -0.75 4.76 4.51 1l4sA19 ASN 35 HB2 0.02 0.10 0.12 -0.04 2.88 3.08 1l4sA19 ASN 35 HB3 0.01 0.01 0.12 -0.04 2.79 2.88 1l4sA19 ASN 35 HD21 0.01 -0.02 -0.01 -0.04 7.03 6.97 1l4sA19 ASN 35 HD22 0.01 -0.02 -0.02 -0.04 7.74 7.66 1l4sA19 PRO 36 HA 0.04 0.11 0.62 -0.51 4.44 4.70 1l4sA19 PRO 36 HB2 0.02 -0.00 -0.06 -0.04 2.28 2.20 1l4sA19 PRO 36 HB3 0.02 -0.03 0.02 -0.04 2.02 1.99 1l4sA19 PRO 36 HG2 -0.01 -0.07 0.02 -0.04 2.03 1.92 1l4sA19 PRO 36 HG3 0.01 0.07 -0.04 -0.04 2.03 2.02 1l4sA19 PRO 36 HD2 -0.01 0.22 0.08 -0.04 3.68 3.93 1l4sA19 PRO 36 HD3 0.01 0.07 -0.03 -0.04 3.65 3.66 1l4sA19 HIS 37 H 0.10 0.51 0.37 -0.55 8.41 8.84 1l4sA19 HIS 37 HA 0.00 0.18 1.04 -0.75 4.63 5.09 1l4sA19 HIS 37 HB2 0.00 0.10 -0.07 -0.04 3.26 3.26 1l4sA19 HIS 37 HB3 0.00 -0.08 0.09 -0.04 3.20 3.17 1l4sA19 HIS 37 HD2 -0.00 0.10 -0.15 -0.04 6.97 6.88 1l4sA19 HIS 37 HE1 0.00 -0.02 -0.06 -0.04 7.75 7.63 1l4sA19 ILE 38 H 0.18 0.80 0.40 -0.55 8.25 9.07 1l4sA19 ILE 38 HA 0.07 0.20 1.23 -0.75 4.18 4.92 1l4sA19 ILE 38 HB 0.04 -0.07 0.20 -0.04 1.89 2.02 1l4sA19 ILE 38 HG12 0.03 0.04 -0.16 -0.04 1.49 1.36 1l4sA19 ILE 38 HG13 0.01 -0.05 -0.09 -0.04 1.21 1.04 1l4sA19 ILE 38 HG23 0.02 0.00 -0.04 -0.04 0.93 0.88 1l4sA19 ILE 38 HD13 0.02 0.03 -0.15 -0.04 0.88 0.75 1l4sA19 ILE 39 H 0.03 0.92 0.48 -0.55 8.25 9.14 1l4sA19 ILE 39 HA 0.05 0.32 1.15 -0.75 4.18 4.95 1l4sA19 ILE 39 HB -0.01 -0.07 0.06 -0.04 1.89 1.83 1l4sA19 ILE 39 HG12 -0.10 0.03 -0.18 -0.04 1.49 1.20 1l4sA19 ILE 39 HG13 -0.06 -0.03 -0.33 -0.04 1.21 0.76 1l4sA19 ILE 39 HG23 -0.01 -0.01 -0.10 -0.04 0.93 0.77 1l4sA19 ILE 39 HD13 -0.13 -0.00 -0.10 -0.04 0.88 0.60 1l4sA19 LEU 40 H 0.02 0.55 0.50 -0.55 8.37 8.90 1l4sA19 LEU 40 HA 0.02 0.20 1.22 -0.75 4.35 5.04 1l4sA19 LEU 40 HB2 0.01 -0.10 0.15 -0.04 1.64 1.65 1l4sA19 LEU 40 HB3 0.01 0.03 0.10 -0.04 1.64 1.74 1l4sA19 LEU 40 HG 0.01 -0.02 -0.42 -0.04 1.64 1.16 1l4sA19 LEU 40 HD13 -0.02 -0.01 -0.17 -0.04 0.93 0.68 1l4sA19 LEU 40 HD23 -0.03 0.00 -0.04 -0.04 0.89 0.78 1l4sA19 SER 41 H 0.05 0.90 0.42 -0.55 8.46 9.28 1l4sA19 SER 41 HA 0.03 0.13 0.95 -0.75 4.49 4.85 1l4sA19 SER 41 HB2 0.01 -0.01 0.08 -0.04 3.95 3.98 1l4sA19 SER 41 HB3 0.01 0.04 0.06 -0.04 3.93 4.00 1l4sA19 LYS 42 H -0.00 0.27 0.18 -0.55 8.42 8.31 1l4sA19 LYS 42 HA -0.08 0.01 0.77 -0.75 4.32 4.26 1l4sA19 LYS 42 HB2 0.15 0.06 -0.14 -0.04 1.87 1.90 1l4sA19 LYS 42 HB3 -0.02 -0.02 -0.04 -0.04 1.79 1.67 1l4sA19 LYS 42 HG2 -0.33 0.09 -0.22 -0.04 1.46 0.96 1l4sA19 LYS 42 HG3 -1.06 0.00 -0.01 -0.04 1.46 0.35 1l4sA19 LYS 42 HD2 0.22 -0.06 -0.07 -0.04 1.69 1.74 1l4sA19 LYS 42 HD3 -0.04 -0.01 -0.10 -0.04 1.68 1.49 1l4sA19 LYS 42 HE2 -0.22 0.04 -0.11 -0.04 2.99 2.65 1l4sA19 LYS 42 HE3 -0.64 -0.01 -0.07 -0.04 2.99 2.23 1l4sA19 GLU 43 H -0.24 1.00 0.43 -0.55 8.60 9.25 1l4sA19 GLU 43 HA -0.09 0.23 0.92 -0.75 4.29 4.59 1l4sA19 GLU 43 HB2 -0.09 0.02 -0.04 -0.04 2.09 1.94 1l4sA19 GLU 43 HB3 -0.07 -0.05 0.07 -0.04 1.99 1.90 1l4sA19 GLU 43 HG2 -0.05 0.00 -0.39 -0.04 2.34 1.86 1l4sA19 GLU 43 HG3 -0.04 -0.01 -0.12 -0.04 2.34 2.13 1l4sA19 PRO 44 HA -0.11 0.09 0.38 -0.51 4.44 4.29 1l4sA19 PRO 44 HB2 -0.06 0.03 -0.00 -0.04 2.28 2.21 1l4sA19 PRO 44 HB3 -0.05 0.05 0.12 -0.04 2.02 2.10 1l4sA19 PRO 44 HG2 -0.04 0.05 0.09 -0.04 2.03 2.09 1l4sA19 PRO 44 HG3 -0.05 0.06 0.11 -0.04 2.03 2.11 1l4sA19 PRO 44 HD2 -0.06 0.09 0.21 -0.04 3.68 3.88 1l4sA19 PRO 44 HD3 -0.07 0.18 0.24 -0.04 3.65 3.97 1l4sA19 GLN 45 H -0.10 0.01 -0.55 -0.55 8.47 7.29 1l4sA19 GLN 45 HA -0.07 0.15 0.64 -0.75 4.36 4.32 1l4sA19 GLN 45 HB2 -0.06 -0.06 0.01 -0.04 2.15 2.01 1l4sA19 GLN 45 HB3 -0.06 0.03 -0.08 -0.04 2.02 1.88 1l4sA19 GLN 45 HG2 -0.04 -0.00 0.04 -0.04 2.40 2.36 1l4sA19 GLN 45 HG3 -0.05 0.04 0.06 -0.04 2.39 2.40 1l4sA19 GLN 45 HE21 -0.03 0.00 0.00 -0.04 6.97 6.91 1l4sA19 GLN 45 HE22 -0.02 0.00 -0.01 -0.04 7.69 7.62 1l4sA19 GLY 46 H -0.22 0.68 -0.15 -0.55 8.43 8.19 1l4sA19 GLY 46 HA2 -0.28 0.06 0.30 -0.51 4.01 3.58 1l4sA19 GLY 46 HA3 -0.09 0.12 0.64 -0.51 4.01 4.18 1l4sA19 PHE 47 H 0.22 0.38 0.09 -0.55 8.34 8.47 1l4sA19 PHE 47 HA -0.01 0.05 1.04 -0.75 4.62 4.95 1l4sA19 PHE 47 HB2 0.00 -0.06 -0.11 -0.04 3.15 2.95 1l4sA19 PHE 47 HB3 -0.01 0.14 0.16 -0.04 3.06 3.31 1l4sA19 PHE 47 HD2 -0.01 0.15 -0.03 -0.04 7.28 7.35 1l4sA19 PHE 47 HE2 -0.00 0.07 0.04 -0.04 7.38 7.45 1l4sA19 PHE 47 HZ 0.00 0.02 0.00 -0.04 7.32 7.31 1l4sA19 VAL 48 H 0.12 0.42 -0.01 -0.55 8.24 8.23 1l4sA19 VAL 48 HA 0.07 0.37 1.02 -0.75 4.13 4.84 1l4sA19 VAL 48 HB 0.02 -0.11 -0.09 -0.04 2.12 1.90 1l4sA19 VAL 48 HG13 0.02 -0.02 -0.22 -0.04 0.97 0.71 1l4sA19 VAL 48 HG23 0.01 0.03 -0.30 -0.04 0.95 0.65 1l4sA19 ALA 49 H 0.04 0.38 0.21 -0.55 8.40 8.48 1l4sA19 ALA 49 HA 0.02 0.25 1.17 -0.75 4.34 5.04 1l4sA19 ALA 49 HB3 0.02 0.01 -0.07 -0.04 1.41 1.32 1l4sA19 ASP 50 H 0.01 0.66 0.36 -0.55 8.40 8.89 1l4sA19 ASP 50 HA 0.00 0.31 1.24 -0.75 4.63 5.43 1l4sA19 ASP 50 HB2 -0.00 -0.04 0.08 -0.04 2.71 2.70 1l4sA19 ASP 50 HB3 -0.01 0.06 0.05 -0.04 2.70 2.76 1l4sA19 ALA 51 H 0.00 0.59 0.42 -0.55 8.40 8.87 1l4sA19 ALA 51 HA 0.03 0.26 1.10 -0.75 4.34 4.97 1l4sA19 ALA 51 HB3 0.01 -0.01 -0.04 -0.04 1.41 1.32 1l4sA19 THR 52 H 0.04 0.71 0.39 -0.55 8.28 8.87 1l4sA19 THR 52 HA 0.01 0.27 1.11 -0.75 4.39 5.03 1l4sA19 THR 52 HB 0.01 -0.00 0.11 -0.04 4.32 4.41 1l4sA19 THR 52 HG23 0.01 0.01 -0.01 -0.04 1.22 1.18 1l4sA19 ILE 53 H 0.02 0.58 0.32 -0.55 8.25 8.61 1l4sA19 ILE 53 HA 0.03 0.20 0.99 -0.75 4.18 4.64 1l4sA19 ILE 53 HB 0.02 -0.04 0.04 -0.04 1.89 1.88 1l4sA19 ILE 53 HG12 0.03 0.00 -0.13 -0.04 1.49 1.35 1l4sA19 ILE 53 HG13 0.02 -0.12 -0.56 -0.04 1.21 0.51 1l4sA19 ILE 53 HG23 0.03 0.01 -0.12 -0.04 0.93 0.81 1l4sA19 ILE 53 HD13 0.01 0.01 -0.13 -0.04 0.88 0.72 1l4sA19 ASN 54 H 0.03 0.32 0.13 -0.55 8.53 8.47 1l4sA19 ASN 54 HA 0.02 0.12 1.02 -0.75 4.76 5.17 1l4sA19 ASN 54 HB2 0.02 0.12 0.20 -0.04 2.88 3.18 1l4sA19 ASN 54 HB3 0.02 0.04 0.04 -0.04 2.79 2.85 1l4sA19 ASN 54 HD21 0.01 0.03 -0.02 -0.04 7.03 7.01 1l4sA19 ASN 54 HD22 0.01 -0.02 -0.06 -0.04 7.74 7.63 1l4sA19 THR 55 H 0.03 0.66 0.48 -0.55 8.28 8.90 1l4sA19 THR 55 HA 0.04 0.13 0.96 -0.75 4.39 4.77 1l4sA19 THR 55 HB 0.06 -0.04 0.10 -0.04 4.32 4.41 1l4sA19 THR 55 HG23 0.05 -0.00 -0.17 -0.04 1.22 1.06 1l4sA19 PRO 56 HA -0.01 0.10 0.40 -0.51 4.44 4.42 1l4sA19 PRO 56 HB2 -0.05 0.04 -0.02 -0.04 2.28 2.21 1l4sA19 PRO 56 HB3 -0.05 0.04 0.11 -0.04 2.02 2.08 1l4sA19 PRO 56 HG2 -0.18 0.07 0.05 -0.04 2.03 1.93 1l4sA19 PRO 56 HG3 -0.06 0.08 0.04 -0.04 2.03 2.05 1l4sA19 PRO 56 HD2 0.05 0.08 0.19 -0.04 3.68 3.95 1l4sA19 PRO 56 HD3 0.03 0.13 0.22 -0.04 3.65 3.99 1l4sA19 ASN 57 H 0.03 0.02 -0.53 -0.55 8.53 7.50 1l4sA19 ASN 57 HA 0.02 0.23 0.87 -0.75 4.76 5.12 1l4sA19 ASN 57 HB2 0.04 -0.02 0.01 -0.04 2.88 2.87 1l4sA19 ASN 57 HB3 0.03 0.03 0.16 -0.04 2.79 2.96 1l4sA19 ASN 57 HD21 0.08 -0.01 -0.05 -0.04 7.03 7.01 1l4sA19 ASN 57 HD22 0.06 0.03 -0.07 -0.04 7.74 7.72 1l4sA19 GLY 58 H 0.02 0.46 -0.18 -0.55 8.43 8.17 1l4sA19 GLY 58 HA2 0.02 0.02 0.28 -0.51 4.01 3.82 1l4sA19 GLY 58 HA3 0.02 0.21 0.88 -0.51 4.01 4.61 1l4sA19 VAL 59 H 0.02 0.25 0.22 -0.55 8.24 8.17 1l4sA19 VAL 59 HA 0.02 0.13 1.06 -0.75 4.13 4.59 1l4sA19 VAL 59 HB 0.01 -0.03 0.05 -0.04 2.12 2.11 1l4sA19 VAL 59 HG13 0.01 0.00 -0.01 -0.04 0.97 0.94 1l4sA19 VAL 59 HG23 0.01 0.04 -0.19 -0.04 0.95 0.78 1l4sA19 LEU 60 H 0.02 0.49 0.35 -0.55 8.37 8.68 1l4sA19 LEU 60 HA 0.01 0.21 1.02 -0.75 4.35 4.83 1l4sA19 LEU 60 HB2 0.01 -0.05 0.06 -0.04 1.64 1.62 1l4sA19 LEU 60 HB3 0.00 0.04 0.06 -0.04 1.64 1.70 1l4sA19 LEU 60 HG 0.03 -0.10 -0.32 -0.04 1.64 1.21 1l4sA19 LEU 60 HD13 0.04 0.00 -0.08 -0.04 0.93 0.85 1l4sA19 LEU 60 HD23 0.02 0.04 -0.09 -0.04 0.89 0.81 1l4sA19 VAL 61 H 0.00 0.25 0.24 -0.55 8.24 8.18 1l4sA19 VAL 61 HA 0.00 0.29 1.02 -0.75 4.13 4.69 1l4sA19 VAL 61 HB 0.00 0.01 -0.11 -0.04 2.12 1.99 1l4sA19 VAL 61 HG13 0.00 -0.01 -0.00 -0.04 0.97 0.92 1l4sA19 VAL 61 HG23 -0.00 0.02 0.02 -0.04 0.95 0.95 1l4sA19 ALA 62 H -0.00 0.51 0.37 -0.55 8.40 8.73 1l4sA19 ALA 62 HA -0.01 0.11 0.69 -0.75 4.34 4.37 1l4sA19 ALA 62 HB3 -0.03 0.02 -0.08 -0.04 1.41 1.29 1l4sA19 SER 63 H -0.01 0.26 0.26 -0.55 8.46 8.43 1l4sA19 SER 63 HA 0.01 0.41 1.04 -0.75 4.49 5.19 1l4sA19 SER 63 HB2 0.01 -0.01 -0.02 -0.04 3.95 3.89 1l4sA19 SER 63 HB3 0.01 -0.05 0.05 -0.04 3.93 3.89 1l4sA19 GLY 64 H 0.02 0.35 0.23 -0.55 8.43 8.48 1l4sA19 GLY 64 HA2 0.03 0.12 0.77 -0.51 4.01 4.42 1l4sA19 GLY 64 HA3 0.03 0.16 0.45 -0.51 4.01 4.14 1l4sA19 LYS 65 H 0.05 0.21 0.04 -0.55 8.42 8.17 1l4sA19 LYS 65 HA 0.06 0.34 0.98 -0.75 4.32 4.95 1l4sA19 LYS 65 HB2 0.03 0.00 0.09 -0.04 1.87 1.95 1l4sA19 LYS 65 HB3 0.02 0.04 0.10 -0.04 1.79 1.90 1l4sA19 LYS 65 HG2 0.01 0.02 -0.10 -0.04 1.46 1.35 1l4sA19 LYS 65 HG3 0.03 -0.09 -0.19 -0.04 1.46 1.16 1l4sA19 LYS 65 HD2 0.02 -0.05 -0.13 -0.04 1.69 1.48 1l4sA19 LYS 65 HD3 0.01 0.04 -0.05 -0.04 1.68 1.64 1l4sA19 LYS 65 HE2 0.00 0.03 -0.06 -0.04 2.99 2.92 1l4sA19 LYS 65 HE3 0.00 -0.01 -0.10 -0.04 2.99 2.84 1l4sA19 HIS 66 H 0.17 0.06 -0.39 -0.55 8.41 7.70 1l4sA19 HIS 66 HA 0.04 0.14 0.53 -0.75 4.63 4.58 1l4sA19 HIS 66 HB2 0.03 0.05 -0.05 -0.04 3.26 3.25 1l4sA19 HIS 66 HB3 0.06 -0.01 -0.09 -0.04 3.20 3.11 1l4sA19 HIS 66 HD2 0.02 0.08 0.02 -0.04 6.97 7.05 1l4sA19 HIS 66 HE1 0.03 0.04 0.03 -0.04 7.75 7.80 1l4sA19 GLU 67 H -0.70 0.16 0.19 -0.55 8.60 7.70 1l4sA19 GLU 67 HA -0.01 0.14 0.55 -0.75 4.29 4.21 1l4sA19 GLU 67 HB2 -0.04 0.05 0.13 -0.04 2.09 2.18 1l4sA19 GLU 67 HB3 -0.18 0.10 0.20 -0.04 1.99 2.08 1l4sA19 GLU 67 HG2 -0.66 -0.17 0.13 -0.04 2.34 1.60 1l4sA19 GLU 67 HG3 -0.06 -0.01 -0.13 -0.04 2.34 2.10 1l4sA19 ASP 68 H 0.16 0.03 -0.31 -0.55 8.40 7.74 1l4sA19 ASP 68 HA 0.12 0.22 0.86 -0.75 4.63 5.07 1l4sA19 ASP 68 HB2 0.19 0.11 0.05 -0.04 2.71 3.02 1l4sA19 ASP 68 HB3 0.24 -0.14 0.12 -0.04 2.70 2.88 1l4sA19 MET 69 H -0.42 0.29 0.16 -0.55 8.47 7.95 1l4sA19 MET 69 HA -0.12 0.13 0.31 -0.75 4.52 4.09 1l4sA19 MET 69 HB2 -1.61 0.10 0.14 -0.04 2.15 0.74 1l4sA19 MET 69 HB3 -0.53 -0.05 0.11 -0.04 2.03 1.52 1l4sA19 MET 69 HG2 -0.38 -0.03 -0.20 -0.04 2.63 1.98 1l4sA19 MET 69 HG3 -0.25 0.07 0.03 -0.04 2.56 2.37 1l4sA19 MET 69 HE3 -0.16 0.00 -0.04 -0.04 2.10 1.86 1l4sA19 TYR 70 H 0.04 0.11 -0.18 -0.55 8.29 7.70 1l4sA19 TYR 70 HA -0.15 0.11 0.42 -0.75 4.56 4.19 1l4sA19 TYR 70 HB2 -0.12 -0.03 0.05 -0.04 3.06 2.92 1l4sA19 TYR 70 HB3 -0.19 0.08 -0.06 -0.04 2.98 2.77 1l4sA19 TYR 70 HD2 -0.33 -0.01 0.01 -0.04 7.15 6.77 1l4sA19 TYR 70 HE2 -0.16 0.03 -0.04 -0.04 6.85 6.64 1l4sA19 THR 71 H 0.11 0.04 -0.30 -0.55 8.28 7.58 1l4sA19 THR 71 HA 0.00 0.10 0.40 -0.75 4.39 4.14 1l4sA19 THR 71 HB 0.25 0.03 0.09 -0.04 4.32 4.65 1l4sA19 THR 71 HG23 -0.51 0.01 -0.03 -0.04 1.22 0.65 1l4sA19 ALA 72 H 0.09 0.65 -0.24 -0.55 8.40 8.35 1l4sA19 ALA 72 HA 0.08 -0.07 0.39 -0.75 4.34 3.98 1l4sA19 ALA 72 HB3 0.10 0.03 -0.01 -0.04 1.41 1.48 1l4sA19 ILE 73 H 0.00 0.50 -0.10 -0.55 8.25 8.10 1l4sA19 ILE 73 HA 0.02 0.04 0.40 -0.75 4.18 3.88 1l4sA19 ILE 73 HB 0.00 0.06 0.12 -0.04 1.89 2.03 1l4sA19 ILE 73 HG12 -0.02 0.01 0.00 -0.04 1.49 1.43 1l4sA19 ILE 73 HG13 -0.03 -0.02 0.05 -0.04 1.21 1.17 1l4sA19 ILE 73 HG23 0.08 0.00 -0.13 -0.04 0.93 0.84 1l4sA19 ILE 73 HD13 -0.19 -0.03 -0.05 -0.04 0.88 0.57 1l4sA19 ASN 74 H 0.07 0.51 -0.25 -0.55 8.53 8.31 1l4sA19 ASN 74 HA 0.10 0.04 0.37 -0.75 4.76 4.51 1l4sA19 ASN 74 HB2 0.10 0.22 0.16 -0.04 2.88 3.31 1l4sA19 ASN 74 HB3 0.03 0.02 -0.03 -0.04 2.79 2.77 1l4sA19 ASN 74 HD21 0.11 -0.04 -0.07 -0.04 7.03 6.99 1l4sA19 ASN 74 HD22 0.23 0.00 -0.04 -0.04 7.74 7.89 1l4sA19 GLU 75 H 0.00 0.54 -0.27 -0.55 8.60 8.33 1l4sA19 GLU 75 HA -0.04 0.02 0.46 -0.75 4.29 3.98 1l4sA19 GLU 75 HB2 -0.01 0.09 0.27 -0.04 2.09 2.41 1l4sA19 GLU 75 HB3 -0.01 -0.01 0.04 -0.04 1.99 1.97 1l4sA19 GLU 75 HG2 -0.07 -0.01 0.05 -0.04 2.34 2.27 1l4sA19 GLU 75 HG3 -0.12 0.05 0.04 -0.04 2.34 2.26 1l4sA19 LEU 76 H 0.00 0.63 -0.18 -0.55 8.37 8.28 1l4sA19 LEU 76 HA -0.01 0.06 0.20 -0.75 4.35 3.84 1l4sA19 LEU 76 HB2 0.00 0.05 -0.10 -0.04 1.64 1.56 1l4sA19 LEU 76 HB3 0.00 0.14 0.13 -0.04 1.64 1.87 1l4sA19 LEU 76 HG -0.02 -0.09 -0.41 -0.04 1.64 1.08 1l4sA19 LEU 76 HD13 0.00 0.03 -0.33 -0.04 0.93 0.59 1l4sA19 LEU 76 HD23 -0.01 0.01 -0.15 -0.04 0.89 0.70 1l4sA19 ILE 77 H -0.03 0.54 -0.11 -0.55 8.25 8.11 1l4sA19 ILE 77 HA -0.08 -0.01 0.35 -0.75 4.18 3.68 1l4sA19 ILE 77 HB -0.08 0.13 0.05 -0.04 1.89 1.95 1l4sA19 ILE 77 HG12 -0.06 -0.02 -0.02 -0.04 1.49 1.35 1l4sA19 ILE 77 HG13 -0.03 0.06 0.06 -0.04 1.21 1.26 1l4sA19 ILE 77 HG23 -0.14 -0.02 -0.03 -0.04 0.93 0.70 1l4sA19 ILE 77 HD13 -0.08 -0.00 -0.06 -0.04 0.88 0.70 1l4sA19 ASN 78 H -0.06 0.32 -0.71 -0.55 8.53 7.53 1l4sA19 ASN 78 HA -0.13 -0.02 0.39 -0.75 4.76 4.25 1l4sA19 ASN 78 HB2 -0.07 -0.08 0.11 -0.04 2.88 2.81 1l4sA19 ASN 78 HB3 -0.05 0.06 0.32 -0.04 2.79 3.08 1l4sA19 ASN 78 HD21 -0.04 -0.07 0.22 -0.04 7.03 7.10 1l4sA19 ASN 78 HD22 -0.03 -0.09 0.01 -0.04 7.74 7.58 1l4sA19 LYS 79 H -0.07 0.61 -0.17 -0.55 8.42 8.24 1l4sA19 LYS 79 HA -0.06 0.03 0.58 -0.75 4.32 4.11 1l4sA19 LYS 79 HB2 -0.04 0.18 0.29 -0.04 1.87 2.26 1l4sA19 LYS 79 HB3 -0.03 -0.02 0.14 -0.04 1.79 1.83 1l4sA19 LYS 79 HG2 -0.02 -0.04 0.12 -0.04 1.46 1.47 1l4sA19 LYS 79 HG3 -0.03 -0.04 0.05 -0.04 1.46 1.40 1l4sA19 LYS 79 HD2 -0.02 0.26 0.03 -0.04 1.69 1.92 1l4sA19 LYS 79 HD3 -0.01 0.08 0.18 -0.04 1.68 1.89 1l4sA19 LYS 79 HE2 -0.02 -0.04 0.02 -0.04 2.99 2.92 1l4sA19 LYS 79 HE3 -0.01 -0.08 0.01 -0.04 2.99 2.86 1l4sA19 LEU 80 H -0.10 0.36 -0.17 -0.55 8.37 7.92 1l4sA19 LEU 80 HA -0.08 0.05 0.39 -0.75 4.35 3.96 1l4sA19 LEU 80 HB2 -0.13 0.10 0.20 -0.04 1.64 1.77 1l4sA19 LEU 80 HB3 -0.10 -0.01 -0.04 -0.04 1.64 1.45 1l4sA19 LEU 80 HG -0.05 0.05 -0.19 -0.04 1.64 1.41 1l4sA19 LEU 80 HD13 -0.04 -0.01 -0.14 -0.04 0.93 0.70 1l4sA19 LEU 80 HD23 -0.03 0.00 -0.23 -0.04 0.89 0.60 1l4sA19 GLU 81 H -0.27 0.85 -0.03 -0.55 8.60 8.61 1l4sA19 GLU 81 HA -1.01 0.01 0.39 -0.75 4.29 2.92 1l4sA19 GLU 81 HB2 -0.47 0.13 0.13 -0.04 2.09 1.84 1l4sA19 GLU 81 HB3 -0.42 0.09 0.07 -0.04 1.99 1.69 1l4sA19 GLU 81 HG2 -1.78 -0.03 -0.02 -0.04 2.34 0.47 1l4sA19 GLU 81 HG3 -1.40 -0.02 0.01 -0.04 2.34 0.89 1l4sA19 ARG 82 H -0.21 0.56 -0.18 -0.55 8.46 8.08 1l4sA19 ARG 82 HA -0.08 0.01 0.41 -0.75 4.34 3.93 1l4sA19 ARG 82 HB2 -0.08 0.09 0.26 -0.04 1.90 2.14 1l4sA19 ARG 82 HB3 -0.03 -0.04 0.04 -0.04 1.80 1.73 1l4sA19 ARG 82 HG2 -0.03 -0.04 0.07 -0.04 1.67 1.62 1l4sA19 ARG 82 HG3 -0.08 0.04 0.09 -0.04 1.67 1.68 1l4sA19 ARG 82 HD2 -0.04 0.01 -0.06 -0.04 3.22 3.09 1l4sA19 ARG 82 HD3 -0.02 -0.02 0.01 -0.04 3.22 3.15 1l4sA19 GLN 83 H -0.11 0.35 -0.60 -0.55 8.47 7.56 1l4sA19 GLN 83 HA -0.00 0.04 0.57 -0.75 4.36 4.21 1l4sA19 GLN 83 HB2 -0.05 0.16 0.32 -0.04 2.15 2.54 1l4sA19 GLN 83 HB3 -0.00 -0.10 0.03 -0.04 2.02 1.91 1l4sA19 GLN 83 HG2 -0.00 -0.07 0.12 -0.04 2.40 2.40 1l4sA19 GLN 83 HG3 -0.03 0.13 0.10 -0.04 2.39 2.55 1l4sA19 GLN 83 HE21 -0.03 0.03 -0.07 -0.04 6.97 6.86 1l4sA19 GLN 83 HE22 -0.01 -0.22 -0.15 -0.04 7.69 7.27 1l4sA19 LEU 84 H -0.04 0.65 0.06 -0.55 8.37 8.49 1l4sA19 LEU 84 HA 0.12 0.02 0.44 -0.75 4.35 4.18 1l4sA19 LEU 84 HB2 0.29 0.10 0.14 -0.04 1.64 2.13 1l4sA19 LEU 84 HB3 0.54 -0.01 0.06 -0.04 1.64 2.19 1l4sA19 LEU 84 HG 0.08 -0.06 0.04 -0.04 1.64 1.66 1l4sA19 LEU 84 HD13 -0.04 -0.02 -0.11 -0.04 0.93 0.72 1l4sA19 LEU 84 HD23 0.19 0.00 0.03 -0.04 0.89 1.07 1l4sA19 ASN 85 H 0.15 0.42 -0.42 -0.55 8.53 8.13 1l4sA19 ASN 85 HA 0.38 0.00 0.35 -0.75 4.76 4.73 1l4sA19 ASN 85 HB2 0.30 0.06 0.08 -0.04 2.88 3.28 1l4sA19 ASN 85 HB3 0.11 0.18 0.06 -0.04 2.79 3.10 1l4sA19 ASN 85 HD21 0.33 -0.02 -0.03 -0.04 7.03 7.27 1l4sA19 ASN 85 HD22 0.16 -0.04 -0.03 -0.04 7.74 7.79 1l4sA19 LYS 86 H 0.07 0.34 -0.44 -0.55 8.42 7.83 1l4sA19 LYS 86 HA 0.04 0.09 0.51 -0.75 4.32 4.21 1l4sA19 LYS 86 HB2 0.05 -0.07 0.14 -0.04 1.87 1.95 1l4sA19 LYS 86 HB3 0.04 0.09 0.21 -0.04 1.79 2.08 1l4sA19 LYS 86 HG2 0.02 -0.07 0.13 -0.04 1.46 1.50 1l4sA19 LYS 86 HG3 0.00 0.09 -0.02 -0.04 1.46 1.49 1l4sA19 LYS 86 HD2 0.01 0.00 -0.33 -0.04 1.69 1.33 1l4sA19 LYS 86 HD3 0.07 -0.05 -0.01 -0.04 1.68 1.65 1l4sA19 LYS 86 HE2 0.02 0.01 0.00 -0.04 2.99 2.99 1l4sA19 LYS 86 HE3 0.04 -0.03 -0.02 -0.04 2.99 2.95 1l4sA19 LEU 87 H -0.00 0.24 -0.40 -0.55 8.37 7.66 1l4sA19 LEU 87 HA -0.21 0.03 0.43 -0.75 4.35 3.85 1l4sA19 LEU 87 HB2 0.01 -0.03 0.19 -0.04 1.64 1.78 1l4sA19 LEU 87 HB3 -0.01 0.09 0.13 -0.04 1.64 1.81 1l4sA19 LEU 87 HG 0.01 -0.04 -0.00 -0.04 1.64 1.56 1l4sA19 LEU 87 HD13 -0.06 -0.00 -0.01 -0.04 0.93 0.82 1l4sA19 LEU 87 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.83 1l4sA19 GLN 88 H -0.07 0.37 -0.15 -0.55 8.47 8.07 1l4sA19 GLN 88 HA -0.10 0.06 0.51 -0.75 4.36 4.07 1l4sA19 GLN 88 HB2 -0.05 0.10 0.03 -0.04 2.15 2.19 1l4sA19 GLN 88 HB3 -0.06 -0.09 0.02 -0.04 2.02 1.85 1l4sA19 GLN 88 HG2 -0.09 -0.03 0.02 -0.04 2.40 2.27 1l4sA19 GLN 88 HG3 -0.08 0.02 -0.01 -0.04 2.39 2.27 1l4sA19 GLN 88 HE21 -0.22 0.04 -0.05 -0.04 6.97 6.71 1l4sA19 GLN 88 HE22 -0.58 -0.03 -0.08 -0.04 7.69 6.96 1l4sA19 HIS 89 H -0.21 0.12 -0.77 -0.55 8.41 7.01 1l4sA19 HIS 89 HA 0.03 0.03 0.39 -0.75 4.63 4.33 1l4sA19 HIS 89 HB2 0.01 -0.02 0.15 -0.04 3.26 3.36 1l4sA19 HIS 89 HB3 0.02 -0.04 0.05 -0.04 3.20 3.19 1l4sA19 HIS 89 HD2 0.01 -0.07 -0.09 -0.04 6.97 6.78 1l4sA19 HIS 89 HE1 0.02 -0.11 0.05 -0.04 7.75 7.66 1l4sA19 LYS 90 H 0.14 0.38 0.40 -0.55 8.42 8.79 1l4sA19 LYS 90 HA 0.04 -0.05 0.38 -0.75 4.32 3.94 1l4sA19 LYS 90 HB2 0.04 0.14 -0.61 -0.04 1.87 1.40 1l4sA19 LYS 90 HB3 0.03 -0.09 -0.02 -0.04 1.79 1.68 1l4sA19 LYS 90 HG2 0.00 0.06 0.03 -0.04 1.46 1.52 1l4sA19 LYS 90 HG3 -0.01 0.01 -0.09 -0.04 1.46 1.33 1l4sA19 LYS 90 HD2 -0.00 -0.01 -0.03 -0.04 1.69 1.61 1l4sA19 LYS 90 HD3 0.01 -0.22 0.02 -0.04 1.68 1.46 1l4sA19 LYS 90 HE2 -0.01 0.05 0.04 -0.04 2.99 3.04 1l4sA19 LYS 90 HE3 -0.02 0.01 0.02 -0.04 2.99 2.95 1l4sA19 GLY 91 H 0.02 0.00 0.10 -0.55 8.43 8.01 1l4sA19 GLY 91 HA2 0.03 0.07 0.31 -0.51 4.01 3.91 1l4sA19 GLY 91 HA3 0.02 0.12 0.44 -0.51 4.01 4.07 1l4sA19 GLU 92 H 0.02 0.05 0.01 -0.55 8.60 8.13 1l4sA19 GLU 92 HA 0.01 0.08 0.42 -0.75 4.29 4.05 1l4sA19 GLU 92 HB2 0.01 0.03 -0.44 -0.04 2.09 1.65 1l4sA19 GLU 92 HB3 0.01 -0.03 0.09 -0.04 1.99 2.01 1l4sA19 GLU 92 HG2 0.00 -0.04 -0.00 -0.04 2.34 2.26 1l4sA19 GLU 92 HG3 0.01 0.01 0.01 -0.04 2.34 2.33 1l4sA19 ALA 93 H 0.01 0.15 0.07 -0.55 8.40 8.08 1l4sA19 ALA 93 HA 0.00 -0.04 0.47 -0.75 4.34 4.02 1l4sA19 ALA 93 HB3 0.01 0.03 0.12 -0.04 1.41 1.53 1l4sA19 ARG 94 H -0.00 0.09 0.30 -0.55 8.46 8.30 1l4sA19 ARG 94 HA -0.00 0.11 0.44 -0.75 4.34 4.14 1l4sA19 ARG 94 HB2 -0.01 -0.06 0.21 -0.04 1.90 2.01 1l4sA19 ARG 94 HB3 -0.00 -0.01 -0.00 -0.04 1.80 1.74 1l4sA19 ARG 94 HG2 -0.00 -0.01 0.06 -0.04 1.67 1.68 1l4sA19 ARG 94 HG3 -0.00 0.11 0.08 -0.04 1.67 1.82 1l4sA19 ARG 94 HD2 -0.01 0.01 0.04 -0.04 3.22 3.22 1l4sA19 ARG 94 HD3 -0.01 0.00 0.07 -0.04 3.22 3.24 1l4sA19 ARG 95 H -0.00 0.01 0.00 -0.55 8.46 7.92 1l4sA19 ARG 95 HA 0.00 0.11 0.64 -0.75 4.34 4.33 1l4sA19 ARG 95 HB2 -0.00 -0.01 0.12 -0.04 1.90 1.96 1l4sA19 ARG 95 HB3 0.00 0.05 0.05 -0.04 1.80 1.86 1l4sA19 ARG 95 HG2 0.00 -0.00 -0.02 -0.04 1.67 1.61 1l4sA19 ARG 95 HG3 0.00 -0.02 0.07 -0.04 1.67 1.68 1l4sA19 ARG 95 HD2 -0.00 0.02 -0.01 -0.04 3.22 3.18 1l4sA19 ARG 95 HD3 -0.00 0.01 0.01 -0.04 3.22 3.19 1l4sA19 ALA 96 H 0.00 0.15 0.11 -0.55 8.40 8.11 1l4sA19 ALA 96 HA 0.01 0.24 0.80 -0.75 4.34 4.63 1l4sA19 ALA 96 HB3 0.00 0.01 0.12 -0.04 1.41 1.51 1l4sA19 ALA 97 H 0.01 0.15 -0.34 -0.55 8.40 7.67 1l4sA19 ALA 97 HA 0.01 0.20 0.87 -0.75 4.34 4.66 1l4sA19 ALA 97 HB3 0.01 0.00 -0.08 -0.04 1.41 1.30 1l4sA19 THR 98 H 0.01 0.09 0.05 -0.55 8.28 7.88 1l4sA19 THR 98 HA 0.02 0.19 0.72 -0.75 4.39 4.56 1l4sA19 THR 98 HB 0.01 -0.07 0.07 -0.04 4.32 4.29 1l4sA19 THR 98 HG23 0.02 0.00 -0.02 -0.04 1.22 1.18 1l4sA19 SER 99 H 0.02 0.17 0.18 -0.55 8.46 8.28 1l4sA19 SER 99 HA 0.03 0.19 1.00 -0.75 4.49 4.95 1l4sA19 SER 99 HB2 0.02 0.04 0.15 -0.04 3.95 4.11 1l4sA19 SER 99 HB3 0.02 -0.08 0.03 -0.04 3.93 3.86 1l4sA19 VAL 100 H 0.04 0.19 0.06 -0.55 8.24 7.97 1l4sA19 VAL 100 HA 0.02 0.25 0.82 -0.75 4.13 4.46 1l4sA19 VAL 100 HB 0.02 0.01 -0.02 -0.04 2.12 2.09 1l4sA19 VAL 100 HG13 0.04 -0.01 0.03 -0.04 0.97 0.99 1l4sA19 VAL 100 HG23 0.01 0.03 0.02 -0.04 0.95 0.96 1l4sA19 LYS 101 H 0.02 0.23 -0.37 -0.55 8.42 7.74 1l4sA19 LYS 101 HA 0.02 0.02 0.25 -0.75 4.32 3.85 1l4sA19 LYS 101 HB2 0.01 0.17 -0.33 -0.04 1.87 1.69 1l4sA19 LYS 101 HB3 0.02 0.06 0.21 -0.04 1.79 2.03 1l4sA19 LYS 101 HG2 0.01 0.02 0.00 -0.04 1.46 1.46 1l4sA19 LYS 101 HG3 0.01 -0.02 0.03 -0.04 1.46 1.43 1l4sA19 LYS 101 HD2 0.01 -0.12 -0.24 -0.04 1.69 1.31 1l4sA19 LYS 101 HD3 0.01 0.04 -0.09 -0.04 1.68 1.59 1l4sA19 LYS 101 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1l4sA19 LYS 101 HE3 0.01 0.00 0.00 -0.04 2.99 2.96 1l4sA19 ASP 102 H 0.03 -0.15 -0.45 -0.55 8.40 7.28 1l4sA19 ASP 102 HA 0.06 -0.12 0.33 -0.75 4.63 4.14 1l4sA19 ASP 102 HB2 0.02 -0.06 -0.26 -0.04 2.71 2.37 1l4sA19 ASP 102 HB3 0.03 0.19 0.15 -0.04 2.70 3.04 1l4sA19 ALA 103 H 0.14 0.01 0.05 -0.55 8.40 8.06 1l4sA19 ALA 103 HA 0.07 0.19 0.42 -0.75 4.34 4.26 1l4sA19 ALA 103 HB3 0.15 -0.01 0.01 -0.04 1.41 1.52 1l4sA19 ASN 104 H 0.18 -0.10 -0.19 -0.55 8.53 7.87 1l4sA19 ASN 104 HA 0.05 -0.08 0.33 -0.75 4.76 4.31 1l4sA19 ASN 104 HB2 0.07 0.10 -0.39 -0.04 2.88 2.62 1l4sA19 ASN 104 HB3 0.09 0.09 0.22 -0.04 2.79 3.15 1l4sA19 ASN 104 HD21 0.03 0.06 -0.04 -0.04 7.03 7.04 1l4sA19 ASN 104 HD22 0.02 -0.03 -0.03 -0.04 7.74 7.66 1l4sA19 PHE 105 H -0.12 0.14 0.05 -0.55 8.34 7.86 1l4sA19 PHE 105 HA 0.00 0.06 0.41 -0.75 4.62 4.34 1l4sA19 PHE 105 HB2 0.00 -0.01 -0.01 -0.04 3.15 3.09 1l4sA19 PHE 105 HB3 0.00 0.32 -0.10 -0.04 3.06 3.24 1l4sA19 PHE 105 HD2 0.00 -0.05 -0.48 -0.04 7.28 6.72 1l4sA19 PHE 105 HE2 0.00 -0.05 -0.05 -0.04 7.38 7.24 1l4sA19 PHE 105 HZ 0.00 0.01 -0.02 -0.04 7.32 7.27 1l4sA19 VAL 106 H 0.07 0.31 0.01 -0.55 8.24 8.08 1l4sA19 VAL 106 HA -0.05 -0.03 0.45 -0.75 4.13 3.74 1l4sA19 VAL 106 HB -0.18 0.17 -0.00 -0.04 2.12 2.06 1l4sA19 VAL 106 HG13 -0.04 -0.01 -0.05 -0.04 0.97 0.83 1l4sA19 VAL 106 HG23 -0.06 -0.01 -0.06 -0.04 0.95 0.78 1l4sA19 GLU 107 H 0.02 0.06 0.07 -0.55 8.60 8.21 1l4sA19 GLU 107 HA 0.02 -0.08 0.43 -0.75 4.29 3.90 1l4sA19 GLU 107 HB2 -0.00 -0.06 -0.34 -0.04 2.09 1.64 1l4sA19 GLU 107 HB3 0.01 0.11 0.14 -0.04 1.99 2.20 1l4sA19 GLU 107 HG2 0.01 -0.01 0.00 -0.04 2.34 2.30 1l4sA19 GLU 107 HG3 0.00 -0.03 0.04 -0.04 2.34 2.32 1l4sA19 GLU 108 H 0.03 0.01 0.10 -0.55 8.60 8.19 1l4sA19 GLU 108 HA 0.02 -0.00 0.31 -0.75 4.29 3.86 1l4sA19 GLU 108 HB2 0.02 -0.08 0.17 -0.04 2.09 2.16 1l4sA19 GLU 108 HB3 0.01 -0.05 -0.02 -0.04 1.99 1.90 1l4sA19 GLU 108 HG2 0.01 -0.03 -0.55 -0.04 2.34 1.73 1l4sA19 GLU 108 HG3 0.02 0.16 -0.22 -0.04 2.34 2.25 1l4sA19 VAL 109 H 0.02 0.10 0.14 -0.55 8.24 7.96 1l4sA19 VAL 109 HA 0.04 0.17 0.86 -0.75 4.13 4.45 1l4sA19 VAL 109 HB 0.01 0.03 -0.04 -0.04 2.12 2.08 1l4sA19 VAL 109 HG13 0.01 -0.00 -0.02 -0.04 0.97 0.92 1l4sA19 VAL 109 HG23 0.02 0.01 -0.09 -0.04 0.95 0.84 1l4sA19 GLU 110 H 0.03 0.09 0.16 -0.55 8.60 8.34 1l4sA19 GLU 110 HA 0.02 0.22 0.84 -0.75 4.29 4.61 1l4sA19 GLU 110 HB2 0.04 0.03 0.04 -0.04 2.09 2.15 1l4sA19 GLU 110 HB3 0.03 0.03 -0.00 -0.04 1.99 2.00 1l4sA19 GLU 110 HG2 0.02 -0.02 0.08 -0.04 2.34 2.37 1l4sA19 GLU 110 HG3 0.02 0.04 0.01 -0.04 2.34 2.37 1l4sA19 GLU 111 H 0.02 -0.02 0.07 -0.55 8.60 8.12 1l4sA19 GLU 111 HA 0.01 0.13 0.48 -0.75 4.29 4.15 1l4sA19 GLU 111 HB2 0.01 -0.06 0.20 -0.04 2.09 2.20 1l4sA19 GLU 111 HB3 0.00 0.03 0.15 -0.04 1.99 2.14 1l4sA19 GLU 111 HG2 0.01 0.05 0.04 -0.04 2.34 2.40 1l4sA19 GLU 111 HG3 0.01 -0.01 0.06 -0.04 2.34 2.36 1l4sA19 GLU 112 H 0.01 0.47 0.21 -0.55 8.60 8.74 1l4sA19 GLU 112 HA 0.00 0.20 0.62 -0.75 4.29 4.36 1l4sA19 GLU 112 HB2 0.01 0.09 -0.12 -0.04 2.09 2.03 1l4sA19 GLU 112 HB3 0.01 -0.00 0.06 -0.04 1.99 2.01 1l4sA19 GLU 112 HG2 0.00 -0.00 0.02 -0.04 2.34 2.32 1l4sA19 GLU 112 HG3 0.01 0.00 -0.07 -0.04 2.34 2.24