============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 11 1.000 -12.930 -3.855 -10.811 -99.200 -91.000 PHE 37 1.000 5.674 2.411 -4.922 -99.200 -91.000 HIS 41 0.900 4.085 5.117 2.001 -99.200 -91.000 HIS 43 0.900 6.871 13.321 -5.324 -99.200 -91.000 HIS 47 0.900 8.425 5.411 -3.737 -99.200 -91.000 HIS 54 0.900 23.119 0.900 -15.569 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x4vA3 GLY 1 HA2 -0.00 -0.05 0.19 -0.51 4.01 3.64 1x4vA3 GLY 1 HA3 -0.00 -0.04 0.13 -0.51 4.01 3.59 1x4vA3 SER 2 H -0.00 0.19 0.09 -0.55 8.46 8.20 1x4vA3 SER 2 HA -0.00 0.08 0.56 -0.75 4.49 4.38 1x4vA3 SER 2 HB2 -0.00 0.17 -0.14 -0.04 3.95 3.94 1x4vA3 SER 2 HB3 -0.00 -0.04 -0.05 -0.04 3.93 3.80 1x4vA3 SER 3 H -0.00 0.23 0.06 -0.55 8.46 8.20 1x4vA3 SER 3 HA -0.00 0.14 0.83 -0.75 4.49 4.71 1x4vA3 SER 3 HB2 -0.00 -0.01 0.06 -0.04 3.95 3.96 1x4vA3 SER 3 HB3 -0.00 0.01 0.00 -0.04 3.93 3.89 1x4vA3 GLY 4 H -0.00 0.30 0.15 -0.55 8.43 8.32 1x4vA3 GLY 4 HA2 -0.00 0.09 0.50 -0.51 4.01 4.09 1x4vA3 GLY 4 HA3 -0.00 0.06 0.28 -0.51 4.01 3.83 1x4vA3 SER 5 H -0.00 0.23 0.14 -0.55 8.46 8.29 1x4vA3 SER 5 HA -0.00 0.17 0.90 -0.75 4.49 4.80 1x4vA3 SER 5 HB2 -0.00 0.04 -0.03 -0.04 3.95 3.92 1x4vA3 SER 5 HB3 -0.00 0.03 -0.12 -0.04 3.93 3.80 1x4vA3 SER 6 H -0.00 0.21 0.13 -0.55 8.46 8.24 1x4vA3 SER 6 HA -0.00 0.18 0.94 -0.75 4.49 4.85 1x4vA3 SER 6 HB2 -0.01 0.03 -0.05 -0.04 3.95 3.89 1x4vA3 SER 6 HB3 -0.00 0.02 -0.07 -0.04 3.93 3.84 1x4vA3 GLY 7 H -0.00 0.22 0.07 -0.55 8.43 8.18 1x4vA3 GLY 7 HA2 -0.01 0.19 0.93 -0.51 4.01 4.61 1x4vA3 GLY 7 HA3 0.00 0.03 0.30 -0.51 4.01 3.83 1x4vA3 ARG 8 H -0.02 0.23 -0.04 -0.55 8.46 8.08 1x4vA3 ARG 8 HA -0.01 0.19 0.80 -0.75 4.34 4.57 1x4vA3 ARG 8 HB2 -0.03 -0.02 0.12 -0.04 1.90 1.93 1x4vA3 ARG 8 HB3 -0.02 0.12 -0.03 -0.04 1.80 1.83 1x4vA3 ARG 8 HG2 -0.01 0.06 -0.12 -0.04 1.67 1.56 1x4vA3 ARG 8 HG3 -0.01 -0.13 -0.26 -0.04 1.67 1.23 1x4vA3 ARG 8 HD2 -0.02 -0.01 -0.05 -0.04 3.22 3.10 1x4vA3 ARG 8 HD3 -0.02 0.04 -0.05 -0.04 3.22 3.15 1x4vA3 LYS 9 H 0.01 0.25 -0.03 -0.55 8.42 8.09 1x4vA3 LYS 9 HA -0.07 -0.03 0.35 -0.75 4.32 3.81 1x4vA3 LYS 9 HB2 0.09 0.03 0.16 -0.04 1.87 2.11 1x4vA3 LYS 9 HB3 0.19 -0.06 0.05 -0.04 1.79 1.92 1x4vA3 LYS 9 HG2 0.04 0.03 0.01 -0.04 1.46 1.50 1x4vA3 LYS 9 HG3 0.09 0.03 0.05 -0.04 1.46 1.59 1x4vA3 LYS 9 HD2 0.17 0.01 0.01 -0.04 1.69 1.84 1x4vA3 LYS 9 HD3 0.06 -0.03 0.02 -0.04 1.68 1.69 1x4vA3 LYS 9 HE2 0.02 -0.02 -0.06 -0.04 2.99 2.89 1x4vA3 LYS 9 HE3 0.05 0.03 -0.01 -0.04 2.99 3.01 1x4vA3 ILE 10 H -0.23 0.09 0.23 -0.55 8.25 7.79 1x4vA3 ILE 10 HA -0.12 0.11 0.27 -0.75 4.18 3.68 1x4vA3 ILE 10 HB -0.51 -0.10 0.09 -0.04 1.89 1.33 1x4vA3 ILE 10 HG12 -0.20 -0.04 0.15 -0.04 1.49 1.36 1x4vA3 ILE 10 HG13 -0.18 -0.01 0.05 -0.04 1.21 1.03 1x4vA3 ILE 10 HG23 -0.14 0.01 -0.08 -0.04 0.93 0.68 1x4vA3 ILE 10 HD13 -0.10 0.03 0.05 -0.04 0.88 0.83 1x4vA3 PHE 11 H -0.72 -0.07 -0.36 -0.55 8.34 6.63 1x4vA3 PHE 11 HA -0.01 -0.01 0.31 -0.75 4.62 4.16 1x4vA3 PHE 11 HB2 -0.00 -0.08 0.05 -0.04 3.15 3.08 1x4vA3 PHE 11 HB3 -0.00 0.04 0.03 -0.04 3.06 3.09 1x4vA3 PHE 11 HD2 -0.00 0.02 0.01 -0.04 7.28 7.27 1x4vA3 PHE 11 HE2 -0.00 0.00 0.00 -0.04 7.38 7.34 1x4vA3 PHE 11 HZ -0.00 0.01 0.01 -0.04 7.32 7.29 1x4vA3 THR 12 H 0.15 0.02 -0.18 -0.55 8.28 7.73 1x4vA3 THR 12 HA 0.06 0.11 0.50 -0.75 4.39 4.31 1x4vA3 THR 12 HB 0.04 0.02 -0.10 -0.04 4.32 4.24 1x4vA3 THR 12 HG23 0.07 -0.04 -0.02 -0.04 1.22 1.19 1x4vA3 ASN 13 H 0.02 0.39 0.12 -0.55 8.53 8.52 1x4vA3 ASN 13 HA -0.01 0.17 0.66 -0.75 4.76 4.82 1x4vA3 ASN 13 HB2 -0.01 -0.07 -0.05 -0.04 2.88 2.71 1x4vA3 ASN 13 HB3 -0.03 -0.10 0.07 -0.04 2.79 2.69 1x4vA3 ASN 13 HD21 0.00 -0.02 -0.08 -0.04 7.03 6.89 1x4vA3 ASN 13 HD22 -0.02 -0.06 -0.07 -0.04 7.74 7.54 1x4vA3 LYS 14 H -0.03 0.16 0.10 -0.55 8.42 8.10 1x4vA3 LYS 14 HA 0.00 0.29 0.95 -0.75 4.32 4.81 1x4vA3 LYS 14 HB2 -0.00 0.05 0.02 -0.04 1.87 1.89 1x4vA3 LYS 14 HB3 -0.01 0.01 -0.12 -0.04 1.79 1.63 1x4vA3 LYS 14 HG2 -0.04 -0.07 0.03 -0.04 1.46 1.33 1x4vA3 LYS 14 HG3 -0.03 0.09 -0.36 -0.04 1.46 1.13 1x4vA3 LYS 14 HD2 -0.02 -0.01 -0.06 -0.04 1.69 1.57 1x4vA3 LYS 14 HD3 -0.03 -0.03 -0.05 -0.04 1.68 1.52 1x4vA3 LYS 14 HE2 -0.01 -0.04 -0.04 -0.04 2.99 2.86 1x4vA3 LYS 14 HE3 -0.01 0.12 -0.08 -0.04 2.99 2.99 1x4vA3 CYS 15 H 0.03 0.35 0.08 -0.55 8.50 8.40 1x4vA3 CYS 15 HA 0.02 0.04 0.27 -0.75 4.58 4.16 1x4vA3 CYS 15 HB2 0.10 -0.05 0.00 -0.04 2.97 2.98 1x4vA3 CYS 15 HB3 0.11 0.06 0.01 -0.04 2.97 3.11 1x4vA3 GLU 16 H -0.01 0.41 0.19 -0.55 8.60 8.64 1x4vA3 GLU 16 HA 0.02 0.20 0.73 -0.75 4.29 4.49 1x4vA3 GLU 16 HB2 -0.39 0.09 0.15 -0.04 2.09 1.89 1x4vA3 GLU 16 HB3 -0.03 -0.04 0.20 -0.04 1.99 2.07 1x4vA3 GLU 16 HG2 -0.13 0.06 -0.13 -0.04 2.34 2.10 1x4vA3 GLU 16 HG3 -0.40 0.08 0.12 -0.04 2.34 2.10 1x4vA3 ARG 17 H 0.22 -0.03 -0.42 -0.55 8.46 7.68 1x4vA3 ARG 17 HA 0.04 0.14 0.73 -0.75 4.34 4.50 1x4vA3 ARG 17 HB2 0.17 -0.10 0.06 -0.04 1.90 1.99 1x4vA3 ARG 17 HB3 0.15 -0.01 -0.05 -0.04 1.80 1.84 1x4vA3 ARG 17 HG2 -0.26 -0.06 0.12 -0.04 1.67 1.44 1x4vA3 ARG 17 HG3 -0.80 0.05 0.08 -0.04 1.67 0.96 1x4vA3 ARG 17 HD2 -0.38 0.01 -0.14 -0.04 3.22 2.66 1x4vA3 ARG 17 HD3 -0.21 -0.04 0.04 -0.04 3.22 2.97 1x4vA3 ALA 18 H -0.03 0.10 0.15 -0.55 8.40 8.07 1x4vA3 ALA 18 HA 0.02 0.06 0.42 -0.75 4.34 4.08 1x4vA3 ALA 18 HB3 -0.01 0.02 0.09 -0.04 1.41 1.47 1x4vA3 GLY 19 H 0.02 0.13 0.17 -0.55 8.43 8.21 1x4vA3 GLY 19 HA2 0.03 0.01 0.32 -0.51 4.01 3.86 1x4vA3 GLY 19 HA3 0.03 0.04 0.38 -0.51 4.01 3.95 1x4vA3 CYS 20 H 0.06 0.27 -0.19 -0.55 8.50 8.10 1x4vA3 CYS 20 HA 0.10 0.10 0.80 -0.75 4.58 4.82 1x4vA3 CYS 20 HB2 0.24 0.17 -0.35 -0.04 2.97 2.99 1x4vA3 CYS 20 HB3 0.18 0.04 -0.06 -0.04 2.97 3.09 1x4vA3 ARG 21 H 0.05 0.14 0.06 -0.55 8.46 8.16 1x4vA3 ARG 21 HA 0.04 0.28 0.84 -0.75 4.34 4.74 1x4vA3 ARG 21 HB2 0.03 -0.03 0.04 -0.04 1.90 1.90 1x4vA3 ARG 21 HB3 0.02 0.03 0.17 -0.04 1.80 1.98 1x4vA3 ARG 21 HG2 0.03 0.18 -0.11 -0.04 1.67 1.72 1x4vA3 ARG 21 HG3 0.03 -0.06 -0.31 -0.04 1.67 1.29 1x4vA3 ARG 21 HD2 0.02 0.00 -0.00 -0.04 3.22 3.20 1x4vA3 ARG 21 HD3 0.02 0.02 -0.04 -0.04 3.22 3.17 1x4vA3 GLN 22 H 0.05 0.04 -0.02 -0.55 8.47 7.99 1x4vA3 GLN 22 HA 0.01 0.10 0.46 -0.75 4.36 4.18 1x4vA3 GLN 22 HB2 0.04 -0.05 0.12 -0.04 2.15 2.21 1x4vA3 GLN 22 HB3 0.02 -0.03 -0.02 -0.04 2.02 1.95 1x4vA3 GLN 22 HG2 -0.03 0.03 0.06 -0.04 2.40 2.42 1x4vA3 GLN 22 HG3 -0.05 -0.10 0.04 -0.04 2.39 2.24 1x4vA3 GLN 22 HE21 -0.00 -0.08 0.01 -0.04 6.97 6.86 1x4vA3 GLN 22 HE22 -0.00 0.09 0.02 -0.04 7.69 7.76 1x4vA3 ARG 23 H 0.01 0.10 0.08 -0.55 8.46 8.10 1x4vA3 ARG 23 HA 0.02 0.43 0.91 -0.75 4.34 4.95 1x4vA3 ARG 23 HB2 0.01 -0.08 0.19 -0.04 1.90 1.98 1x4vA3 ARG 23 HB3 0.02 0.06 0.04 -0.04 1.80 1.88 1x4vA3 ARG 23 HG2 0.01 0.15 -0.25 -0.04 1.67 1.54 1x4vA3 ARG 23 HG3 0.01 0.04 -0.15 -0.04 1.67 1.53 1x4vA3 ARG 23 HD2 0.02 0.01 -0.04 -0.04 3.22 3.16 1x4vA3 ARG 23 HD3 0.01 0.01 -0.06 -0.04 3.22 3.14 1x4vA3 GLU 24 H 0.02 0.17 -0.09 -0.55 8.60 8.16 1x4vA3 GLU 24 HA 0.02 0.00 0.63 -0.75 4.29 4.18 1x4vA3 GLU 24 HB2 0.02 0.06 0.13 -0.04 2.09 2.26 1x4vA3 GLU 24 HB3 0.02 0.10 0.04 -0.04 1.99 2.11 1x4vA3 GLU 24 HG2 0.02 -0.09 0.03 -0.04 2.34 2.26 1x4vA3 GLU 24 HG3 0.03 -0.13 0.12 -0.04 2.34 2.31 1x4vA3 MET 25 H 0.02 0.09 0.23 -0.55 8.47 8.26 1x4vA3 MET 25 HA 0.04 0.06 0.31 -0.75 4.52 4.17 1x4vA3 MET 25 HB2 0.01 -0.08 0.14 -0.04 2.15 2.18 1x4vA3 MET 25 HB3 0.01 0.02 -0.00 -0.04 2.03 2.02 1x4vA3 MET 25 HG2 0.01 0.02 0.05 -0.04 2.63 2.67 1x4vA3 MET 25 HG3 0.01 0.01 0.13 -0.04 2.56 2.68 1x4vA3 MET 25 HE3 -0.02 0.00 0.01 -0.04 2.10 2.05 1x4vA3 MET 26 H 0.02 -0.10 -0.25 -0.55 8.47 7.59 1x4vA3 MET 26 HA 0.04 0.22 0.78 -0.75 4.52 4.81 1x4vA3 MET 26 HB2 0.02 0.03 0.08 -0.04 2.15 2.24 1x4vA3 MET 26 HB3 0.02 -0.04 0.01 -0.04 2.03 1.98 1x4vA3 MET 26 HG2 0.02 -0.11 -0.04 -0.04 2.63 2.46 1x4vA3 MET 26 HG3 0.02 0.02 -0.46 -0.04 2.56 2.11 1x4vA3 MET 26 HE3 0.02 -0.02 -0.02 -0.04 2.10 2.04 1x4vA3 LYS 27 H 0.02 0.12 0.14 -0.55 8.42 8.15 1x4vA3 LYS 27 HA 0.00 0.13 0.72 -0.75 4.32 4.42 1x4vA3 LYS 27 HB2 0.01 0.08 0.10 -0.04 1.87 2.01 1x4vA3 LYS 27 HB3 0.00 -0.03 0.07 -0.04 1.79 1.79 1x4vA3 LYS 27 HG2 -0.03 -0.07 -0.13 -0.04 1.46 1.19 1x4vA3 LYS 27 HG3 -0.02 0.06 -0.00 -0.04 1.46 1.45 1x4vA3 LYS 27 HD2 -0.04 0.00 -0.04 -0.04 1.69 1.57 1x4vA3 LYS 27 HD3 -0.02 0.05 -0.02 -0.04 1.68 1.64 1x4vA3 LYS 27 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.89 1x4vA3 LYS 27 HE3 -0.03 -0.04 -0.10 -0.04 2.99 2.78 1x4vA3 LEU 28 H -0.00 0.20 0.10 -0.55 8.37 8.13 1x4vA3 LEU 28 HA 0.03 0.19 0.92 -0.75 4.35 4.73 1x4vA3 LEU 28 HB2 0.06 0.25 0.19 -0.04 1.64 2.10 1x4vA3 LEU 28 HB3 0.08 0.01 -0.07 -0.04 1.64 1.62 1x4vA3 LEU 28 HG 0.03 -0.01 -0.55 -0.04 1.64 1.07 1x4vA3 LEU 28 HD13 0.05 -0.03 -0.06 -0.04 0.93 0.85 1x4vA3 LEU 28 HD23 0.04 0.01 -0.08 -0.04 0.89 0.83 1x4vA3 THR 29 H 0.01 0.20 -0.01 -0.55 8.28 7.94 1x4vA3 THR 29 HA -0.05 0.26 0.58 -0.75 4.39 4.42 1x4vA3 THR 29 HB -0.00 0.04 -0.04 -0.04 4.32 4.28 1x4vA3 THR 29 HG23 -0.03 -0.01 -0.36 -0.04 1.22 0.77 1x4vA3 CYS 30 H 0.09 0.50 0.24 -0.55 8.50 8.79 1x4vA3 CYS 30 HA 0.16 0.24 0.44 -0.75 4.58 4.66 1x4vA3 CYS 30 HB2 0.50 0.29 0.17 -0.04 2.97 3.89 1x4vA3 CYS 30 HB3 0.21 -0.43 0.18 -0.04 2.97 2.89 1x4vA3 GLU 31 H 0.05 0.14 0.23 -0.55 8.60 8.47 1x4vA3 GLU 31 HA 0.02 0.28 0.81 -0.75 4.29 4.65 1x4vA3 GLU 31 HB2 0.00 0.05 0.13 -0.04 2.09 2.23 1x4vA3 GLU 31 HB3 0.00 0.05 0.06 -0.04 1.99 2.06 1x4vA3 GLU 31 HG2 -0.05 -0.02 0.07 -0.04 2.34 2.29 1x4vA3 GLU 31 HG3 -0.02 0.02 -0.26 -0.04 2.34 2.04 1x4vA3 ARG 32 H 0.05 -0.15 0.07 -0.55 8.46 7.88 1x4vA3 ARG 32 HA 0.01 0.34 0.87 -0.75 4.34 4.81 1x4vA3 ARG 32 HB2 0.03 -0.14 0.13 -0.04 1.90 1.88 1x4vA3 ARG 32 HB3 0.01 0.13 -0.01 -0.04 1.80 1.89 1x4vA3 ARG 32 HG2 -0.02 0.09 -0.16 -0.04 1.67 1.54 1x4vA3 ARG 32 HG3 -0.04 -0.09 0.04 -0.04 1.67 1.53 1x4vA3 ARG 32 HD2 -0.02 0.08 -0.03 -0.04 3.22 3.21 1x4vA3 ARG 32 HD3 -0.04 0.01 -0.02 -0.04 3.22 3.12 1x4vA3 CYS 33 H 0.11 -0.02 0.12 -0.55 8.50 8.17 1x4vA3 CYS 33 HA 0.05 0.03 0.83 -0.75 4.58 4.74 1x4vA3 CYS 33 HB2 0.11 0.13 0.11 -0.04 2.97 3.28 1x4vA3 CYS 33 HB3 0.12 -0.21 0.16 -0.04 2.97 3.01 1x4vA3 SER 34 H 0.09 -0.19 -0.29 -0.55 8.46 7.53 1x4vA3 SER 34 HA 0.03 0.37 0.19 -0.75 4.49 4.33 1x4vA3 SER 34 HB2 0.01 0.01 -0.40 -0.04 3.95 3.53 1x4vA3 SER 34 HB3 0.00 0.13 0.23 -0.04 3.93 4.26 1x4vA3 ARG 35 H 0.10 -0.08 0.04 -0.55 8.46 7.97 1x4vA3 ARG 35 HA -0.19 0.27 0.94 -0.75 4.34 4.60 1x4vA3 ARG 35 HB2 0.11 -0.11 -0.02 -0.04 1.90 1.83 1x4vA3 ARG 35 HB3 -0.61 0.12 0.03 -0.04 1.80 1.30 1x4vA3 ARG 35 HG2 -0.07 0.12 -0.07 -0.04 1.67 1.61 1x4vA3 ARG 35 HG3 0.05 -0.05 -0.30 -0.04 1.67 1.33 1x4vA3 ARG 35 HD2 0.16 0.01 -0.02 -0.04 3.22 3.33 1x4vA3 ARG 35 HD3 -0.04 0.03 0.02 -0.04 3.22 3.19 1x4vA3 ASN 36 H -0.43 0.16 0.16 -0.55 8.53 7.87 1x4vA3 ASN 36 HA -0.27 0.18 0.49 -0.75 4.76 4.40 1x4vA3 ASN 36 HB2 -0.20 -0.02 0.12 -0.04 2.88 2.74 1x4vA3 ASN 36 HB3 -0.26 0.13 0.09 -0.04 2.79 2.71 1x4vA3 ASN 36 HD21 -0.10 -0.01 -0.35 -0.04 7.03 6.54 1x4vA3 ASN 36 HD22 -0.04 -0.04 -0.12 -0.04 7.74 7.51 1x4vA3 PHE 37 H -0.07 0.59 0.34 -0.55 8.34 8.65 1x4vA3 PHE 37 HA -0.01 -0.16 0.57 -0.75 4.62 4.27 1x4vA3 PHE 37 HB2 -0.00 0.06 -0.23 -0.04 3.15 2.94 1x4vA3 PHE 37 HB3 0.03 -0.08 -0.16 -0.04 3.06 2.81 1x4vA3 PHE 37 HD2 -0.09 -0.15 -0.05 -0.04 7.28 6.94 1x4vA3 PHE 37 HE2 -0.17 -0.08 -0.20 -0.04 7.38 6.89 1x4vA3 PHE 37 HZ -0.21 -0.02 -0.10 -0.04 7.32 6.94 1x4vA3 CYS 38 H 0.24 0.12 0.05 -0.55 8.50 8.36 1x4vA3 CYS 38 HA 0.07 0.25 0.76 -0.75 4.58 4.91 1x4vA3 CYS 38 HB2 0.00 0.01 0.08 -0.04 2.97 3.03 1x4vA3 CYS 38 HB3 0.05 0.06 0.01 -0.04 2.97 3.05 1x4vA3 ILE 39 H 0.03 0.20 0.13 -0.55 8.25 8.06 1x4vA3 ILE 39 HA 0.06 0.11 0.30 -0.75 4.18 3.89 1x4vA3 ILE 39 HB 0.01 -0.06 0.10 -0.04 1.89 1.89 1x4vA3 ILE 39 HG12 0.03 0.06 0.05 -0.04 1.49 1.59 1x4vA3 ILE 39 HG13 0.03 -0.04 0.11 -0.04 1.21 1.26 1x4vA3 ILE 39 HG23 0.02 0.03 -0.13 -0.04 0.93 0.80 1x4vA3 ILE 39 HD13 0.01 0.02 0.02 -0.04 0.88 0.89 1x4vA3 LYS 40 H -0.05 -0.04 -0.49 -0.55 8.42 7.29 1x4vA3 LYS 40 HA -0.04 0.11 0.45 -0.75 4.32 4.09 1x4vA3 LYS 40 HB2 -0.26 -0.13 0.06 -0.04 1.87 1.50 1x4vA3 LYS 40 HB3 -0.38 0.11 -0.03 -0.04 1.79 1.44 1x4vA3 LYS 40 HG2 -0.11 0.05 0.02 -0.04 1.46 1.38 1x4vA3 LYS 40 HG3 -0.06 0.05 0.04 -0.04 1.46 1.44 1x4vA3 LYS 40 HD2 -0.04 0.06 -0.00 -0.04 1.69 1.66 1x4vA3 LYS 40 HD3 -0.05 -0.12 -0.02 -0.04 1.68 1.45 1x4vA3 LYS 40 HE2 -0.08 -0.13 0.01 -0.04 2.99 2.75 1x4vA3 LYS 40 HE3 -0.10 0.06 0.01 -0.04 2.99 2.93 1x4vA3 HIS 41 H -0.03 0.10 -0.10 -0.55 8.41 7.83 1x4vA3 HIS 41 HA 0.06 0.27 0.79 -0.75 4.63 5.00 1x4vA3 HIS 41 HB2 0.06 -0.25 0.11 -0.04 3.26 3.13 1x4vA3 HIS 41 HB3 -0.09 0.04 0.12 -0.04 3.20 3.23 1x4vA3 HIS 41 HD2 0.02 0.22 -0.05 -0.04 6.97 7.12 1x4vA3 HIS 41 HE1 0.03 0.07 -0.06 -0.04 7.75 7.74 1x4vA3 ARG 42 H 0.13 0.27 -0.56 -0.55 8.46 7.74 1x4vA3 ARG 42 HA 0.24 0.04 0.17 -0.75 4.34 4.03 1x4vA3 ARG 42 HB2 0.12 -0.09 -0.38 -0.04 1.90 1.52 1x4vA3 ARG 42 HB3 0.11 0.19 -0.01 -0.04 1.80 2.05 1x4vA3 ARG 42 HG2 0.10 -0.02 -0.13 -0.04 1.67 1.57 1x4vA3 ARG 42 HG3 0.13 -0.00 -0.52 -0.04 1.67 1.23 1x4vA3 ARG 42 HD2 0.15 0.04 -0.20 -0.04 3.22 3.17 1x4vA3 ARG 42 HD3 0.09 -0.04 -0.17 -0.04 3.22 3.07 1x4vA3 HIS 43 H 0.21 0.14 -0.30 -0.55 8.41 7.91 1x4vA3 HIS 43 HA 0.04 0.19 0.64 -0.75 4.63 4.75 1x4vA3 HIS 43 HB2 0.02 0.08 0.05 -0.04 3.26 3.38 1x4vA3 HIS 43 HB3 -0.02 -0.15 0.03 -0.04 3.20 3.01 1x4vA3 HIS 43 HD2 0.02 0.02 -0.02 -0.04 6.97 6.94 1x4vA3 HIS 43 HE1 -0.02 0.03 -0.02 -0.04 7.75 7.70 1x4vA3 PRO 44 HA -1.11 0.16 0.36 -0.51 4.44 3.35 1x4vA3 PRO 44 HB2 -0.19 0.09 0.11 -0.04 2.28 2.26 1x4vA3 PRO 44 HB3 -0.14 -0.12 0.15 -0.04 2.02 1.87 1x4vA3 PRO 44 HG2 -0.25 0.08 -0.01 -0.04 2.03 1.81 1x4vA3 PRO 44 HG3 -0.22 0.00 0.08 -0.04 2.03 1.85 1x4vA3 PRO 44 HD2 -1.37 0.10 0.21 -0.04 3.68 2.57 1x4vA3 PRO 44 HD3 -0.29 0.16 0.24 -0.04 3.65 3.71 1x4vA3 LEU 45 H 0.10 -0.06 -0.88 -0.55 8.37 6.98 1x4vA3 LEU 45 HA -0.06 0.23 0.79 -0.75 4.35 4.56 1x4vA3 LEU 45 HB2 0.16 -0.04 -0.00 -0.04 1.64 1.71 1x4vA3 LEU 45 HB3 0.00 0.04 0.00 -0.04 1.64 1.64 1x4vA3 LEU 45 HG 0.20 -0.06 -0.13 -0.04 1.64 1.61 1x4vA3 LEU 45 HD13 0.02 0.01 -0.02 -0.04 0.93 0.89 1x4vA3 LEU 45 HD23 0.00 0.02 -0.01 -0.04 0.89 0.87 1x4vA3 ASP 46 H -0.02 0.21 -0.13 -0.55 8.40 7.92 1x4vA3 ASP 46 HA -0.00 0.19 0.81 -0.75 4.63 4.87 1x4vA3 ASP 46 HB2 0.11 -0.01 0.19 -0.04 2.71 2.95 1x4vA3 ASP 46 HB3 0.19 0.01 0.27 -0.04 2.70 3.13 1x4vA3 HIS 47 H -0.23 0.19 -0.61 -0.55 8.41 7.21 1x4vA3 HIS 47 HA -0.23 0.02 0.44 -0.75 4.63 4.11 1x4vA3 HIS 47 HB2 -0.44 -0.06 0.03 -0.04 3.26 2.75 1x4vA3 HIS 47 HB3 -0.28 0.09 -0.34 -0.04 3.20 2.62 1x4vA3 HIS 47 HD2 -0.32 0.31 -0.42 -0.04 6.97 6.49 1x4vA3 HIS 47 HE1 -0.15 -0.20 -0.08 -0.04 7.75 7.27 1x4vA3 ASP 48 H -0.03 0.11 0.06 -0.55 8.40 7.98 1x4vA3 ASP 48 HA -0.03 0.06 0.38 -0.75 4.63 4.29 1x4vA3 ASP 48 HB2 0.00 -0.05 0.19 -0.04 2.71 2.81 1x4vA3 ASP 48 HB3 0.01 0.07 0.04 -0.04 2.70 2.78 1x4vA3 CYS 49 H -0.08 0.21 0.37 -0.55 8.50 8.45 1x4vA3 CYS 49 HA 0.18 0.02 0.63 -0.75 4.58 4.65 1x4vA3 CYS 49 HB2 -0.27 0.18 0.21 -0.04 2.97 3.04 1x4vA3 CYS 49 HB3 -0.06 0.06 0.06 -0.04 2.97 3.00 1x4vA3 SER 50 H 0.10 -0.04 0.12 -0.55 8.46 8.09 1x4vA3 SER 50 HA 0.03 0.25 0.87 -0.75 4.49 4.89 1x4vA3 SER 50 HB2 0.05 0.05 -0.02 -0.04 3.95 3.99 1x4vA3 SER 50 HB3 0.05 -0.16 0.10 -0.04 3.93 3.88 1x4vA3 GLY 51 H 0.05 -0.06 0.06 -0.55 8.43 7.93 1x4vA3 GLY 51 HA2 0.03 0.10 0.08 -0.51 4.01 3.71 1x4vA3 GLY 51 HA3 0.02 0.24 0.65 -0.51 4.01 4.40 1x4vA3 GLU 52 H 0.02 0.09 0.18 -0.55 8.60 8.34 1x4vA3 GLU 52 HA -0.02 -0.07 0.36 -0.75 4.29 3.81 1x4vA3 GLU 52 HB2 -0.00 0.03 0.19 -0.04 2.09 2.27 1x4vA3 GLU 52 HB3 -0.01 0.05 0.18 -0.04 1.99 2.16 1x4vA3 GLU 52 HG2 -0.02 -0.04 0.04 -0.04 2.34 2.27 1x4vA3 GLU 52 HG3 -0.02 0.01 0.03 -0.04 2.34 2.32 1x4vA3 GLY 53 H -0.07 0.02 0.19 -0.55 8.43 8.03 1x4vA3 GLY 53 HA2 -0.25 -0.13 0.41 -0.51 4.01 3.54 1x4vA3 GLY 53 HA3 -0.09 0.21 0.87 -0.51 4.01 4.50 1x4vA3 HIS 54 H -0.68 0.04 0.15 -0.55 8.41 7.38 1x4vA3 HIS 54 HA 0.00 0.18 0.56 -0.75 4.63 4.62 1x4vA3 HIS 54 HB2 0.00 -0.12 0.09 -0.04 3.26 3.20 1x4vA3 HIS 54 HB3 0.00 0.00 0.13 -0.04 3.20 3.29 1x4vA3 HIS 54 HD2 0.00 -0.02 0.05 -0.04 6.97 6.96 1x4vA3 HIS 54 HE1 0.00 0.01 0.07 -0.04 7.75 7.78 1x4vA3 PRO 55 HA 0.06 0.12 0.37 -0.51 4.44 4.49 1x4vA3 PRO 55 HB2 0.02 -0.01 0.01 -0.04 2.28 2.26 1x4vA3 PRO 55 HB3 0.03 0.05 0.11 -0.04 2.02 2.17 1x4vA3 PRO 55 HG2 0.03 -0.01 0.05 -0.04 2.03 2.05 1x4vA3 PRO 55 HG3 0.03 0.06 0.08 -0.04 2.03 2.16 1x4vA3 PRO 55 HD2 0.10 0.04 0.24 -0.04 3.68 4.02 1x4vA3 PRO 55 HD3 0.07 0.25 0.23 -0.04 3.65 4.16 1x4vA3 THR 56 H 0.02 0.05 -0.37 -0.55 8.28 7.44 1x4vA3 THR 56 HA -0.03 0.06 0.61 -0.75 4.39 4.28 1x4vA3 THR 56 HB -0.28 0.00 0.05 -0.04 4.32 4.05 1x4vA3 THR 56 HG23 -0.10 -0.00 -0.24 -0.04 1.22 0.84 1x4vA3 SER 57 H -0.01 0.16 0.17 -0.55 8.46 8.24 1x4vA3 SER 57 HA 0.05 0.18 0.64 -0.75 4.49 4.61 1x4vA3 SER 57 HB2 0.03 0.08 0.07 -0.04 3.95 4.08 1x4vA3 SER 57 HB3 0.01 -0.05 0.10 -0.04 3.93 3.95 1x4vA3 SER 58 H -0.02 0.10 0.09 -0.55 8.46 8.08 1x4vA3 SER 58 HA -0.02 0.19 0.89 -0.75 4.49 4.80 1x4vA3 SER 58 HB2 -0.01 0.04 -0.06 -0.04 3.95 3.89 1x4vA3 SER 58 HB3 -0.00 0.05 -0.08 -0.04 3.93 3.85 1x4vA3 GLY 59 H -0.03 0.21 0.08 -0.55 8.43 8.14 1x4vA3 GLY 59 HA2 -0.03 0.23 0.87 -0.51 4.01 4.56 1x4vA3 GLY 59 HA3 -0.04 0.02 0.31 -0.51 4.01 3.79 1x4vA3 PRO 60 HA -0.01 0.12 0.36 -0.51 4.44 4.40 1x4vA3 PRO 60 HB2 -0.01 0.03 0.04 -0.04 2.28 2.29 1x4vA3 PRO 60 HB3 -0.01 0.05 0.10 -0.04 2.02 2.12 1x4vA3 PRO 60 HG2 -0.01 -0.06 0.03 -0.04 2.03 1.95 1x4vA3 PRO 60 HG3 -0.01 0.07 0.08 -0.04 2.03 2.13 1x4vA3 PRO 60 HD2 -0.02 0.07 0.25 -0.04 3.68 3.94 1x4vA3 PRO 60 HD3 -0.02 0.25 0.24 -0.04 3.65 4.08 1x4vA3 SER 61 H -0.02 -0.03 -0.73 -0.55 8.46 7.15 1x4vA3 SER 61 HA -0.01 0.02 0.23 -0.75 4.49 3.97 1x4vA3 SER 61 HB2 -0.01 0.20 -0.13 -0.04 3.95 3.97 1x4vA3 SER 61 HB3 -0.01 -0.04 0.19 -0.04 3.93 4.03 1x4vA3 SER 62 H -0.01 -0.05 -0.23 -0.55 8.46 7.62 1x4vA3 SER 62 HA -0.01 0.14 0.56 -0.75 4.49 4.43 1x4vA3 SER 62 HB2 -0.01 -0.05 0.06 -0.04 3.95 3.91 1x4vA3 SER 62 HB3 -0.01 -0.01 -0.05 -0.04 3.93 3.82 1x4vA3 GLY 63 H -0.01 0.06 0.04 -0.55 8.43 7.98 1x4vA3 GLY 63 HA2 -0.01 0.17 0.30 -0.51 4.01 3.96 1x4vA3 GLY 63 HA3 -0.00 0.04 0.19 -0.51 4.01 3.73