============================================================================= 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 -13.761 -4.427 -10.405 -99.200 -91.000 PHE 37 1.000 5.816 2.357 -5.006 -99.200 -91.000 HIS 41 0.900 4.137 5.145 2.018 -99.200 -91.000 HIS 43 0.900 6.316 13.823 -5.227 -99.200 -91.000 HIS 47 0.900 8.645 5.988 -3.969 -99.200 -91.000 HIS 54 0.900 26.846 4.652 -9.644 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x4vA6 GLY 1 HA2 0.00 -0.07 0.20 -0.51 4.01 3.63 1x4vA6 GLY 1 HA3 -0.00 -0.02 0.13 -0.51 4.01 3.60 1x4vA6 SER 2 H 0.00 0.13 0.13 -0.55 8.46 8.17 1x4vA6 SER 2 HA 0.00 0.18 0.93 -0.75 4.49 4.85 1x4vA6 SER 2 HB2 0.00 0.00 0.04 -0.04 3.95 3.95 1x4vA6 SER 2 HB3 0.00 -0.02 0.12 -0.04 3.93 4.00 1x4vA6 SER 3 H 0.00 0.09 0.14 -0.55 8.46 8.15 1x4vA6 SER 3 HA 0.00 0.17 0.62 -0.75 4.49 4.54 1x4vA6 SER 3 HB2 0.00 0.01 0.09 -0.04 3.95 4.01 1x4vA6 SER 3 HB3 0.00 -0.11 0.10 -0.04 3.93 3.88 1x4vA6 GLY 4 H 0.00 0.10 -0.01 -0.55 8.43 7.98 1x4vA6 GLY 4 HA2 0.00 0.06 0.41 -0.51 4.01 3.97 1x4vA6 GLY 4 HA3 0.00 0.10 0.34 -0.51 4.01 3.94 1x4vA6 SER 5 H 0.00 0.09 0.09 -0.55 8.46 8.09 1x4vA6 SER 5 HA 0.00 0.01 0.43 -0.75 4.49 4.18 1x4vA6 SER 5 HB2 0.00 -0.02 0.14 -0.04 3.95 4.03 1x4vA6 SER 5 HB3 0.00 0.01 0.12 -0.04 3.93 4.02 1x4vA6 SER 6 H 0.00 0.20 0.28 -0.55 8.46 8.40 1x4vA6 SER 6 HA 0.00 0.09 0.67 -0.75 4.49 4.50 1x4vA6 SER 6 HB2 0.00 -0.01 0.03 -0.04 3.95 3.93 1x4vA6 SER 6 HB3 0.00 0.12 -0.17 -0.04 3.93 3.84 1x4vA6 GLY 7 H 0.01 0.21 0.16 -0.55 8.43 8.26 1x4vA6 GLY 7 HA2 0.01 0.19 0.99 -0.51 4.01 4.69 1x4vA6 GLY 7 HA3 0.01 0.01 0.27 -0.51 4.01 3.80 1x4vA6 ARG 8 H 0.01 0.24 0.10 -0.55 8.46 8.26 1x4vA6 ARG 8 HA 0.01 0.10 0.57 -0.75 4.34 4.26 1x4vA6 ARG 8 HB2 -0.01 -0.00 -0.06 -0.04 1.90 1.79 1x4vA6 ARG 8 HB3 -0.00 0.13 -0.18 -0.04 1.80 1.71 1x4vA6 ARG 8 HG2 -0.00 -0.01 -0.16 -0.04 1.67 1.46 1x4vA6 ARG 8 HG3 -0.01 -0.02 0.07 -0.04 1.67 1.68 1x4vA6 ARG 8 HD2 -0.01 -0.00 -0.05 -0.04 3.22 3.12 1x4vA6 ARG 8 HD3 -0.02 -0.00 -0.08 -0.04 3.22 3.08 1x4vA6 LYS 9 H 0.01 0.26 -0.03 -0.55 8.42 8.12 1x4vA6 LYS 9 HA -0.02 0.14 0.79 -0.75 4.32 4.48 1x4vA6 LYS 9 HB2 0.10 0.01 0.05 -0.04 1.87 1.98 1x4vA6 LYS 9 HB3 0.22 -0.04 0.04 -0.04 1.79 1.97 1x4vA6 LYS 9 HG2 0.05 0.07 -0.55 -0.04 1.46 0.98 1x4vA6 LYS 9 HG3 0.10 0.00 -0.09 -0.04 1.46 1.43 1x4vA6 LYS 9 HD2 0.22 -0.02 0.03 -0.04 1.69 1.88 1x4vA6 LYS 9 HD3 0.07 -0.01 0.14 -0.04 1.68 1.84 1x4vA6 LYS 9 HE2 0.07 -0.01 0.05 -0.04 2.99 3.06 1x4vA6 LYS 9 HE3 0.04 0.10 0.07 -0.04 2.99 3.16 1x4vA6 ILE 10 H -0.13 0.17 0.07 -0.55 8.25 7.81 1x4vA6 ILE 10 HA -0.08 0.10 0.33 -0.75 4.18 3.78 1x4vA6 ILE 10 HB -0.37 -0.07 0.09 -0.04 1.89 1.50 1x4vA6 ILE 10 HG12 -0.10 0.04 0.04 -0.04 1.49 1.44 1x4vA6 ILE 10 HG13 -0.12 -0.07 0.09 -0.04 1.21 1.07 1x4vA6 ILE 10 HG23 -0.13 0.02 -0.05 -0.04 0.93 0.73 1x4vA6 ILE 10 HD13 -0.15 0.01 0.02 -0.04 0.88 0.72 1x4vA6 PHE 11 H -0.41 -0.06 -0.37 -0.55 8.34 6.94 1x4vA6 PHE 11 HA -0.01 -0.02 0.32 -0.75 4.62 4.17 1x4vA6 PHE 11 HB2 -0.00 -0.06 0.01 -0.04 3.15 3.06 1x4vA6 PHE 11 HB3 -0.00 0.03 0.01 -0.04 3.06 3.06 1x4vA6 PHE 11 HD2 -0.00 0.01 0.02 -0.04 7.28 7.27 1x4vA6 PHE 11 HE2 -0.00 0.01 0.01 -0.04 7.38 7.36 1x4vA6 PHE 11 HZ -0.00 0.01 0.01 -0.04 7.32 7.29 1x4vA6 THR 12 H 0.12 0.36 -0.27 -0.55 8.28 7.94 1x4vA6 THR 12 HA 0.06 0.23 0.61 -0.75 4.39 4.54 1x4vA6 THR 12 HB 0.03 -0.02 -0.09 -0.04 4.32 4.21 1x4vA6 THR 12 HG23 0.06 -0.05 -0.08 -0.04 1.22 1.11 1x4vA6 ASN 13 H 0.02 0.29 0.04 -0.55 8.53 8.34 1x4vA6 ASN 13 HA -0.01 0.21 0.89 -0.75 4.76 5.09 1x4vA6 ASN 13 HB2 -0.00 -0.01 -0.01 -0.04 2.88 2.82 1x4vA6 ASN 13 HB3 -0.02 -0.08 0.11 -0.04 2.79 2.75 1x4vA6 ASN 13 HD21 0.02 0.61 -0.39 -0.04 7.03 7.23 1x4vA6 ASN 13 HD22 0.03 -0.08 -0.58 -0.04 7.74 7.07 1x4vA6 LYS 14 H -0.03 0.18 0.14 -0.55 8.42 8.16 1x4vA6 LYS 14 HA 0.00 0.25 0.96 -0.75 4.32 4.78 1x4vA6 LYS 14 HB2 -0.00 0.05 0.02 -0.04 1.87 1.90 1x4vA6 LYS 14 HB3 -0.01 -0.01 -0.13 -0.04 1.79 1.61 1x4vA6 LYS 14 HG2 -0.04 -0.06 0.01 -0.04 1.46 1.33 1x4vA6 LYS 14 HG3 -0.04 0.05 -0.39 -0.04 1.46 1.04 1x4vA6 LYS 14 HD2 -0.01 0.03 -0.07 -0.04 1.69 1.60 1x4vA6 LYS 14 HD3 -0.02 -0.02 -0.06 -0.04 1.68 1.54 1x4vA6 LYS 14 HE2 -0.04 -0.03 -0.06 -0.04 2.99 2.81 1x4vA6 LYS 14 HE3 -0.03 0.05 -0.11 -0.04 2.99 2.86 1x4vA6 CYS 15 H 0.03 0.30 0.15 -0.55 8.50 8.43 1x4vA6 CYS 15 HA 0.01 0.06 0.44 -0.75 4.58 4.34 1x4vA6 CYS 15 HB2 0.10 -0.02 0.02 -0.04 2.97 3.03 1x4vA6 CYS 15 HB3 0.11 0.09 0.14 -0.04 2.97 3.27 1x4vA6 GLU 16 H -0.14 0.56 0.17 -0.55 8.60 8.64 1x4vA6 GLU 16 HA -0.01 0.15 0.64 -0.75 4.29 4.32 1x4vA6 GLU 16 HB2 -0.67 0.14 0.19 -0.04 2.09 1.71 1x4vA6 GLU 16 HB3 -0.07 -0.05 0.22 -0.04 1.99 2.05 1x4vA6 GLU 16 HG2 -0.16 0.01 -0.07 -0.04 2.34 2.08 1x4vA6 GLU 16 HG3 -0.45 0.03 0.17 -0.04 2.34 2.06 1x4vA6 ARG 17 H 0.18 0.06 -0.70 -0.55 8.46 7.45 1x4vA6 ARG 17 HA 0.10 0.16 0.77 -0.75 4.34 4.62 1x4vA6 ARG 17 HB2 0.09 -0.00 0.03 -0.04 1.90 1.97 1x4vA6 ARG 17 HB3 0.22 -0.07 0.01 -0.04 1.80 1.92 1x4vA6 ARG 17 HG2 -0.55 -0.02 -0.03 -0.04 1.67 1.03 1x4vA6 ARG 17 HG3 -0.06 0.28 -0.19 -0.04 1.67 1.66 1x4vA6 ARG 17 HD2 -0.13 -0.00 0.15 -0.04 3.22 3.19 1x4vA6 ARG 17 HD3 -0.49 0.04 0.09 -0.04 3.22 2.81 1x4vA6 ALA 18 H -0.01 0.11 0.14 -0.55 8.40 8.09 1x4vA6 ALA 18 HA 0.02 0.07 0.49 -0.75 4.34 4.16 1x4vA6 ALA 18 HB3 -0.00 0.02 0.09 -0.04 1.41 1.47 1x4vA6 GLY 19 H 0.02 0.15 0.17 -0.55 8.43 8.23 1x4vA6 GLY 19 HA2 0.03 0.02 0.31 -0.51 4.01 3.85 1x4vA6 GLY 19 HA3 0.03 0.05 0.37 -0.51 4.01 3.94 1x4vA6 CYS 20 H 0.05 0.29 -0.31 -0.55 8.50 7.98 1x4vA6 CYS 20 HA 0.08 0.12 0.85 -0.75 4.58 4.88 1x4vA6 CYS 20 HB2 0.17 0.17 -0.33 -0.04 2.97 2.95 1x4vA6 CYS 20 HB3 0.16 0.00 -0.01 -0.04 2.97 3.08 1x4vA6 ARG 21 H 0.05 0.21 0.00 -0.55 8.46 8.16 1x4vA6 ARG 21 HA 0.03 0.27 0.86 -0.75 4.34 4.75 1x4vA6 ARG 21 HB2 0.02 0.03 0.16 -0.04 1.90 2.07 1x4vA6 ARG 21 HB3 0.02 0.02 -0.02 -0.04 1.80 1.78 1x4vA6 ARG 21 HG2 0.03 -0.00 0.01 -0.04 1.67 1.66 1x4vA6 ARG 21 HG3 0.02 -0.02 -0.02 -0.04 1.67 1.62 1x4vA6 ARG 21 HD2 0.01 -0.00 0.01 -0.04 3.22 3.20 1x4vA6 ARG 21 HD3 0.01 0.01 0.04 -0.04 3.22 3.25 1x4vA6 GLN 22 H 0.05 0.11 -0.37 -0.55 8.47 7.71 1x4vA6 GLN 22 HA 0.02 0.13 0.61 -0.75 4.36 4.36 1x4vA6 GLN 22 HB2 0.03 -0.05 0.08 -0.04 2.15 2.17 1x4vA6 GLN 22 HB3 0.01 -0.02 -0.08 -0.04 2.02 1.89 1x4vA6 GLN 22 HG2 -0.04 -0.02 -0.00 -0.04 2.40 2.29 1x4vA6 GLN 22 HG3 -0.01 0.06 0.00 -0.04 2.39 2.40 1x4vA6 GLN 22 HE21 0.02 0.00 -0.26 -0.04 6.97 6.70 1x4vA6 GLN 22 HE22 0.02 0.18 -0.43 -0.04 7.69 7.42 1x4vA6 ARG 23 H 0.01 0.18 0.17 -0.55 8.46 8.26 1x4vA6 ARG 23 HA 0.02 0.36 1.04 -0.75 4.34 5.00 1x4vA6 ARG 23 HB2 0.01 -0.06 0.16 -0.04 1.90 1.98 1x4vA6 ARG 23 HB3 0.02 -0.00 -0.03 -0.04 1.80 1.75 1x4vA6 ARG 23 HG2 0.01 0.13 -0.08 -0.04 1.67 1.69 1x4vA6 ARG 23 HG3 0.01 0.02 -0.16 -0.04 1.67 1.51 1x4vA6 ARG 23 HD2 0.02 -0.03 -0.10 -0.04 3.22 3.07 1x4vA6 ARG 23 HD3 0.01 0.00 -0.12 -0.04 3.22 3.07 1x4vA6 GLU 24 H 0.02 0.32 0.02 -0.55 8.60 8.41 1x4vA6 GLU 24 HA 0.01 0.06 0.83 -0.75 4.29 4.44 1x4vA6 GLU 24 HB2 0.02 0.07 0.12 -0.04 2.09 2.26 1x4vA6 GLU 24 HB3 0.02 0.11 0.05 -0.04 1.99 2.13 1x4vA6 GLU 24 HG2 0.02 -0.05 -0.10 -0.04 2.34 2.16 1x4vA6 GLU 24 HG3 0.03 -0.16 0.10 -0.04 2.34 2.27 1x4vA6 MET 25 H 0.01 0.15 0.19 -0.55 8.47 8.27 1x4vA6 MET 25 HA 0.03 0.03 0.32 -0.75 4.52 4.15 1x4vA6 MET 25 HB2 0.01 -0.07 0.13 -0.04 2.15 2.18 1x4vA6 MET 25 HB3 0.01 0.04 -0.00 -0.04 2.03 2.04 1x4vA6 MET 25 HG2 0.01 0.00 0.12 -0.04 2.63 2.72 1x4vA6 MET 25 HG3 0.00 0.00 0.06 -0.04 2.56 2.58 1x4vA6 MET 25 HE3 -0.02 0.00 -0.01 -0.04 2.10 2.03 1x4vA6 MET 26 H 0.02 -0.09 -0.36 -0.55 8.47 7.49 1x4vA6 MET 26 HA 0.03 0.23 0.83 -0.75 4.52 4.85 1x4vA6 MET 26 HB2 0.02 0.05 0.06 -0.04 2.15 2.24 1x4vA6 MET 26 HB3 0.02 -0.03 -0.00 -0.04 2.03 1.97 1x4vA6 MET 26 HG2 0.02 -0.00 -0.26 -0.04 2.63 2.34 1x4vA6 MET 26 HG3 0.02 0.04 -0.09 -0.04 2.56 2.48 1x4vA6 MET 26 HE3 0.02 0.01 -0.02 -0.04 2.10 2.07 1x4vA6 LYS 27 H 0.02 0.12 0.15 -0.55 8.42 8.15 1x4vA6 LYS 27 HA 0.00 0.09 0.59 -0.75 4.32 4.25 1x4vA6 LYS 27 HB2 0.01 0.08 0.10 -0.04 1.87 2.02 1x4vA6 LYS 27 HB3 0.00 -0.03 0.05 -0.04 1.79 1.78 1x4vA6 LYS 27 HG2 -0.02 -0.05 -0.13 -0.04 1.46 1.21 1x4vA6 LYS 27 HG3 -0.02 0.01 0.02 -0.04 1.46 1.43 1x4vA6 LYS 27 HD2 -0.03 0.01 -0.03 -0.04 1.69 1.60 1x4vA6 LYS 27 HD3 -0.01 0.05 -0.01 -0.04 1.68 1.67 1x4vA6 LYS 27 HE2 -0.02 -0.03 -0.09 -0.04 2.99 2.81 1x4vA6 LYS 27 HE3 -0.02 0.01 -0.04 -0.04 2.99 2.91 1x4vA6 LEU 28 H -0.00 0.18 0.12 -0.55 8.37 8.12 1x4vA6 LEU 28 HA 0.03 0.17 0.86 -0.75 4.35 4.66 1x4vA6 LEU 28 HB2 0.06 0.29 0.21 -0.04 1.64 2.15 1x4vA6 LEU 28 HB3 0.08 -0.02 -0.08 -0.04 1.64 1.57 1x4vA6 LEU 28 HG 0.03 0.04 -0.67 -0.04 1.64 1.01 1x4vA6 LEU 28 HD13 0.04 -0.03 -0.06 -0.04 0.93 0.85 1x4vA6 LEU 28 HD23 0.05 -0.00 -0.08 -0.04 0.89 0.81 1x4vA6 THR 29 H 0.02 0.21 0.01 -0.55 8.28 7.97 1x4vA6 THR 29 HA -0.04 0.32 0.75 -0.75 4.39 4.67 1x4vA6 THR 29 HB 0.00 0.02 -0.02 -0.04 4.32 4.29 1x4vA6 THR 29 HG23 -0.03 -0.00 -0.44 -0.04 1.22 0.71 1x4vA6 CYS 30 H 0.14 0.66 0.24 -0.55 8.50 8.99 1x4vA6 CYS 30 HA 0.14 0.18 0.38 -0.75 4.58 4.54 1x4vA6 CYS 30 HB2 0.40 0.27 0.15 -0.04 2.97 3.76 1x4vA6 CYS 30 HB3 0.21 -0.38 0.12 -0.04 2.97 2.88 1x4vA6 GLU 31 H 0.06 0.09 0.23 -0.55 8.60 8.44 1x4vA6 GLU 31 HA 0.03 0.30 0.82 -0.75 4.29 4.69 1x4vA6 GLU 31 HB2 0.01 0.05 0.11 -0.04 2.09 2.22 1x4vA6 GLU 31 HB3 0.01 0.05 0.06 -0.04 1.99 2.08 1x4vA6 GLU 31 HG2 -0.02 -0.05 0.11 -0.04 2.34 2.34 1x4vA6 GLU 31 HG3 0.00 0.03 -0.21 -0.04 2.34 2.12 1x4vA6 ARG 32 H 0.06 -0.11 0.13 -0.55 8.46 7.98 1x4vA6 ARG 32 HA 0.02 0.29 0.78 -0.75 4.34 4.68 1x4vA6 ARG 32 HB2 0.05 -0.12 0.21 -0.04 1.90 2.00 1x4vA6 ARG 32 HB3 0.03 -0.01 0.07 -0.04 1.80 1.85 1x4vA6 ARG 32 HG2 0.00 0.11 0.00 -0.04 1.67 1.74 1x4vA6 ARG 32 HG3 -0.01 -0.07 0.05 -0.04 1.67 1.60 1x4vA6 ARG 32 HD2 -0.03 0.02 0.05 -0.04 3.22 3.22 1x4vA6 ARG 32 HD3 -0.02 -0.03 0.06 -0.04 3.22 3.20 1x4vA6 CYS 33 H 0.11 -0.02 0.10 -0.55 8.50 8.15 1x4vA6 CYS 33 HA 0.06 0.21 0.63 -0.75 4.58 4.73 1x4vA6 CYS 33 HB2 0.12 0.17 -0.07 -0.04 2.97 3.16 1x4vA6 CYS 33 HB3 0.12 -0.17 -0.03 -0.04 2.97 2.85 1x4vA6 SER 34 H 0.09 -0.21 -0.44 -0.55 8.46 7.36 1x4vA6 SER 34 HA 0.04 0.37 0.09 -0.75 4.49 4.24 1x4vA6 SER 34 HB2 0.02 0.26 -0.18 -0.04 3.95 4.01 1x4vA6 SER 34 HB3 0.00 -0.04 0.13 -0.04 3.93 3.98 1x4vA6 ARG 35 H 0.13 -0.10 -0.04 -0.55 8.46 7.89 1x4vA6 ARG 35 HA -0.18 0.26 0.92 -0.75 4.34 4.59 1x4vA6 ARG 35 HB2 0.17 -0.12 -0.05 -0.04 1.90 1.86 1x4vA6 ARG 35 HB3 -0.57 0.10 0.04 -0.04 1.80 1.32 1x4vA6 ARG 35 HG2 -0.05 0.12 -0.11 -0.04 1.67 1.58 1x4vA6 ARG 35 HG3 0.07 -0.01 -0.32 -0.04 1.67 1.37 1x4vA6 ARG 35 HD2 0.06 0.03 -0.04 -0.04 3.22 3.23 1x4vA6 ARG 35 HD3 0.14 0.00 -0.02 -0.04 3.22 3.30 1x4vA6 ASN 36 H -0.43 0.15 0.18 -0.55 8.53 7.88 1x4vA6 ASN 36 HA -0.27 0.25 0.61 -0.75 4.76 4.60 1x4vA6 ASN 36 HB2 -0.20 -0.03 0.15 -0.04 2.88 2.76 1x4vA6 ASN 36 HB3 -0.26 0.07 0.14 -0.04 2.79 2.69 1x4vA6 ASN 36 HD21 -0.05 -0.06 0.05 -0.04 7.03 6.92 1x4vA6 ASN 36 HD22 -0.08 0.01 0.01 -0.04 7.74 7.63 1x4vA6 PHE 37 H -0.07 0.66 0.41 -0.55 8.34 8.80 1x4vA6 PHE 37 HA 0.00 -0.18 0.62 -0.75 4.62 4.32 1x4vA6 PHE 37 HB2 -0.02 0.04 -0.24 -0.04 3.15 2.89 1x4vA6 PHE 37 HB3 0.03 -0.07 -0.14 -0.04 3.06 2.84 1x4vA6 PHE 37 HD2 -0.09 -0.13 -0.08 -0.04 7.28 6.93 1x4vA6 PHE 37 HE2 -0.15 -0.03 -0.14 -0.04 7.38 7.01 1x4vA6 PHE 37 HZ -0.16 -0.02 -0.10 -0.04 7.32 7.00 1x4vA6 CYS 38 H 0.24 0.11 0.05 -0.55 8.50 8.36 1x4vA6 CYS 38 HA 0.06 0.25 0.70 -0.75 4.58 4.84 1x4vA6 CYS 38 HB2 -0.00 0.01 0.02 -0.04 2.97 2.96 1x4vA6 CYS 38 HB3 0.05 0.12 -0.00 -0.04 2.97 3.09 1x4vA6 ILE 39 H 0.03 0.22 0.10 -0.55 8.25 8.05 1x4vA6 ILE 39 HA 0.06 0.10 0.29 -0.75 4.18 3.88 1x4vA6 ILE 39 HB 0.00 -0.04 0.08 -0.04 1.89 1.89 1x4vA6 ILE 39 HG12 0.03 0.06 0.04 -0.04 1.49 1.58 1x4vA6 ILE 39 HG13 0.03 -0.03 0.09 -0.04 1.21 1.26 1x4vA6 ILE 39 HG23 0.02 0.03 -0.13 -0.04 0.93 0.81 1x4vA6 ILE 39 HD13 0.01 0.01 0.02 -0.04 0.88 0.88 1x4vA6 LYS 40 H -0.05 -0.02 -0.51 -0.55 8.42 7.29 1x4vA6 LYS 40 HA -0.04 0.11 0.45 -0.75 4.32 4.09 1x4vA6 LYS 40 HB2 -0.28 -0.11 0.04 -0.04 1.87 1.49 1x4vA6 LYS 40 HB3 -0.37 0.10 -0.04 -0.04 1.79 1.44 1x4vA6 LYS 40 HG2 -0.11 0.05 0.01 -0.04 1.46 1.37 1x4vA6 LYS 40 HG3 -0.06 0.04 0.03 -0.04 1.46 1.43 1x4vA6 LYS 40 HD2 -0.04 0.05 -0.02 -0.04 1.69 1.64 1x4vA6 LYS 40 HD3 -0.05 -0.14 -0.03 -0.04 1.68 1.42 1x4vA6 LYS 40 HE2 -0.05 -0.04 -0.01 -0.04 2.99 2.85 1x4vA6 LYS 40 HE3 -0.13 -0.01 -0.01 -0.04 2.99 2.80 1x4vA6 HIS 41 H -0.04 0.15 -0.13 -0.55 8.41 7.84 1x4vA6 HIS 41 HA 0.06 0.30 0.76 -0.75 4.63 5.01 1x4vA6 HIS 41 HB2 0.07 -0.23 0.09 -0.04 3.26 3.15 1x4vA6 HIS 41 HB3 -0.06 0.02 0.13 -0.04 3.20 3.25 1x4vA6 HIS 41 HD2 0.03 0.31 -0.04 -0.04 6.97 7.22 1x4vA6 HIS 41 HE1 0.03 0.04 -0.04 -0.04 7.75 7.74 1x4vA6 ARG 42 H 0.13 0.24 -0.53 -0.55 8.46 7.75 1x4vA6 ARG 42 HA 0.21 0.04 0.22 -0.75 4.34 4.06 1x4vA6 ARG 42 HB2 0.12 -0.06 -0.40 -0.04 1.90 1.52 1x4vA6 ARG 42 HB3 0.12 0.15 -0.01 -0.04 1.80 2.02 1x4vA6 ARG 42 HG2 0.10 -0.02 -0.15 -0.04 1.67 1.56 1x4vA6 ARG 42 HG3 0.13 -0.00 -0.55 -0.04 1.67 1.20 1x4vA6 ARG 42 HD2 0.16 0.02 -0.21 -0.04 3.22 3.14 1x4vA6 ARG 42 HD3 0.09 -0.03 -0.20 -0.04 3.22 3.05 1x4vA6 HIS 43 H 0.22 0.15 -0.21 -0.55 8.41 8.02 1x4vA6 HIS 43 HA 0.06 0.16 0.53 -0.75 4.63 4.62 1x4vA6 HIS 43 HB2 0.03 0.09 0.09 -0.04 3.26 3.43 1x4vA6 HIS 43 HB3 0.00 -0.18 0.04 -0.04 3.20 3.01 1x4vA6 HIS 43 HD2 0.02 0.02 -0.01 -0.04 6.97 6.96 1x4vA6 HIS 43 HE1 -0.01 0.03 -0.01 -0.04 7.75 7.71 1x4vA6 PRO 44 HA -0.95 0.14 0.39 -0.51 4.44 3.51 1x4vA6 PRO 44 HB2 -0.18 0.08 0.16 -0.04 2.28 2.30 1x4vA6 PRO 44 HB3 -0.13 -0.10 0.18 -0.04 2.02 1.94 1x4vA6 PRO 44 HG2 -0.26 0.07 0.01 -0.04 2.03 1.81 1x4vA6 PRO 44 HG3 -0.22 0.02 0.11 -0.04 2.03 1.89 1x4vA6 PRO 44 HD2 -1.40 0.09 0.21 -0.04 3.68 2.54 1x4vA6 PRO 44 HD3 -0.29 0.17 0.25 -0.04 3.65 3.74 1x4vA6 LEU 45 H 0.09 -0.08 -0.97 -0.55 8.37 6.87 1x4vA6 LEU 45 HA -0.05 0.24 0.87 -0.75 4.35 4.65 1x4vA6 LEU 45 HB2 0.19 -0.05 0.00 -0.04 1.64 1.75 1x4vA6 LEU 45 HB3 0.02 0.04 -0.00 -0.04 1.64 1.65 1x4vA6 LEU 45 HG 0.19 -0.06 -0.15 -0.04 1.64 1.57 1x4vA6 LEU 45 HD13 0.05 0.00 -0.02 -0.04 0.93 0.92 1x4vA6 LEU 45 HD23 0.01 0.03 -0.00 -0.04 0.89 0.89 1x4vA6 ASP 46 H 0.03 0.14 -0.08 -0.55 8.40 7.94 1x4vA6 ASP 46 HA 0.02 0.18 0.78 -0.75 4.63 4.86 1x4vA6 ASP 46 HB2 0.12 -0.00 0.20 -0.04 2.71 2.99 1x4vA6 ASP 46 HB3 0.17 0.03 0.29 -0.04 2.70 3.15 1x4vA6 HIS 47 H -0.19 0.17 -0.64 -0.55 8.41 7.20 1x4vA6 HIS 47 HA -0.20 0.04 0.49 -0.75 4.63 4.20 1x4vA6 HIS 47 HB2 -0.39 -0.05 0.01 -0.04 3.26 2.79 1x4vA6 HIS 47 HB3 -0.18 0.08 -0.36 -0.04 3.20 2.70 1x4vA6 HIS 47 HD2 -0.21 0.22 -0.63 -0.04 6.97 6.31 1x4vA6 HIS 47 HE1 -0.15 -0.21 -0.04 -0.04 7.75 7.31 1x4vA6 ASP 48 H -0.03 0.13 0.03 -0.55 8.40 7.98 1x4vA6 ASP 48 HA -0.04 0.08 0.36 -0.75 4.63 4.27 1x4vA6 ASP 48 HB2 -0.02 0.02 0.10 -0.04 2.71 2.76 1x4vA6 ASP 48 HB3 -0.01 -0.04 0.18 -0.04 2.70 2.79 1x4vA6 CYS 49 H -0.14 0.36 0.44 -0.55 8.50 8.62 1x4vA6 CYS 49 HA 0.24 -0.03 0.45 -0.75 4.58 4.48 1x4vA6 CYS 49 HB2 -0.34 0.16 0.24 -0.04 2.97 2.99 1x4vA6 CYS 49 HB3 -0.07 0.04 0.20 -0.04 2.97 3.10 1x4vA6 SER 50 H 0.10 0.12 0.10 -0.55 8.46 8.24 1x4vA6 SER 50 HA 0.04 0.19 0.69 -0.75 4.49 4.65 1x4vA6 SER 50 HB2 0.04 0.01 0.13 -0.04 3.95 4.08 1x4vA6 SER 50 HB3 0.04 0.06 -0.15 -0.04 3.93 3.83 1x4vA6 GLY 51 H 0.06 0.02 -0.20 -0.55 8.43 7.76 1x4vA6 GLY 51 HA2 0.05 0.17 0.51 -0.51 4.01 4.23 1x4vA6 GLY 51 HA3 0.05 -0.04 -0.12 -0.51 4.01 3.38 1x4vA6 GLU 52 H 0.02 0.05 -0.05 -0.55 8.60 8.08 1x4vA6 GLU 52 HA 0.01 0.21 0.90 -0.75 4.29 4.66 1x4vA6 GLU 52 HB2 0.00 0.04 0.02 -0.04 2.09 2.10 1x4vA6 GLU 52 HB3 0.01 0.08 -0.04 -0.04 1.99 1.99 1x4vA6 GLU 52 HG2 0.01 -0.09 0.11 -0.04 2.34 2.34 1x4vA6 GLU 52 HG3 0.01 -0.01 0.15 -0.04 2.34 2.45 1x4vA6 GLY 53 H 0.02 0.22 -0.07 -0.55 8.43 8.05 1x4vA6 GLY 53 HA2 0.02 0.15 0.60 -0.51 4.01 4.28 1x4vA6 GLY 53 HA3 0.04 -0.01 0.27 -0.51 4.01 3.79 1x4vA6 HIS 54 H 0.11 0.16 0.09 -0.55 8.41 8.23 1x4vA6 HIS 54 HA 0.00 0.25 0.97 -0.75 4.63 5.10 1x4vA6 HIS 54 HB2 0.00 -0.03 -0.01 -0.04 3.26 3.17 1x4vA6 HIS 54 HB3 0.00 -0.03 0.05 -0.04 3.20 3.18 1x4vA6 HIS 54 HD2 -0.00 -0.03 -0.02 -0.04 6.97 6.88 1x4vA6 HIS 54 HE1 0.00 -0.02 0.04 -0.04 7.75 7.73 1x4vA6 PRO 55 HA 0.07 0.04 0.42 -0.51 4.44 4.46 1x4vA6 PRO 55 HB2 0.06 0.02 -0.08 -0.04 2.28 2.24 1x4vA6 PRO 55 HB3 0.03 0.05 0.06 -0.04 2.02 2.12 1x4vA6 PRO 55 HG2 0.08 0.00 0.13 -0.04 2.03 2.20 1x4vA6 PRO 55 HG3 -0.02 0.06 0.08 -0.04 2.03 2.11 1x4vA6 PRO 55 HD2 -0.31 0.08 0.25 -0.04 3.68 3.66 1x4vA6 PRO 55 HD3 -0.06 0.22 0.18 -0.04 3.65 3.95 1x4vA6 THR 56 H 0.05 0.16 0.14 -0.55 8.28 8.08 1x4vA6 THR 56 HA 0.01 0.10 0.58 -0.75 4.39 4.32 1x4vA6 THR 56 HB 0.00 -0.01 0.06 -0.04 4.32 4.33 1x4vA6 THR 56 HG23 0.00 0.03 0.01 -0.04 1.22 1.22 1x4vA6 SER 57 H 0.03 0.36 0.09 -0.55 8.46 8.40 1x4vA6 SER 57 HA 0.02 0.21 0.92 -0.75 4.49 4.88 1x4vA6 SER 57 HB2 0.05 0.07 0.09 -0.04 3.95 4.11 1x4vA6 SER 57 HB3 0.02 -0.07 0.09 -0.04 3.93 3.93 1x4vA6 SER 58 H 0.00 0.26 -0.06 -0.55 8.46 8.12 1x4vA6 SER 58 HA -0.00 0.14 0.63 -0.75 4.49 4.51 1x4vA6 SER 58 HB2 -0.01 -0.01 0.03 -0.04 3.95 3.92 1x4vA6 SER 58 HB3 -0.00 0.07 0.10 -0.04 3.93 4.05 1x4vA6 GLY 59 H 0.01 0.23 -0.74 -0.55 8.43 7.38 1x4vA6 GLY 59 HA2 0.01 0.04 0.25 -0.51 4.01 3.80 1x4vA6 GLY 59 HA3 0.00 0.03 0.39 -0.51 4.01 3.92 1x4vA6 PRO 60 HA 0.00 0.13 0.40 -0.51 4.44 4.46 1x4vA6 PRO 60 HB2 0.00 -0.02 0.00 -0.04 2.28 2.22 1x4vA6 PRO 60 HB3 0.00 0.06 0.10 -0.04 2.02 2.15 1x4vA6 PRO 60 HG2 0.00 -0.11 0.11 -0.04 2.03 1.99 1x4vA6 PRO 60 HG3 0.00 0.08 0.09 -0.04 2.03 2.17 1x4vA6 PRO 60 HD2 0.00 0.13 0.25 -0.04 3.68 4.02 1x4vA6 PRO 60 HD3 0.00 0.14 0.18 -0.04 3.65 3.93 1x4vA6 SER 61 H 0.00 0.12 -0.17 -0.55 8.46 7.87 1x4vA6 SER 61 HA -0.00 -0.01 0.25 -0.75 4.49 3.98 1x4vA6 SER 61 HB2 0.00 0.14 -0.26 -0.04 3.95 3.78 1x4vA6 SER 61 HB3 -0.00 -0.04 0.18 -0.04 3.93 4.02 1x4vA6 SER 62 H 0.00 -0.09 -0.28 -0.55 8.46 7.54 1x4vA6 SER 62 HA 0.00 0.28 0.87 -0.75 4.49 4.88 1x4vA6 SER 62 HB2 0.00 -0.13 0.05 -0.04 3.95 3.83 1x4vA6 SER 62 HB3 0.00 0.01 -0.04 -0.04 3.93 3.86 1x4vA6 GLY 63 H 0.00 0.03 0.01 -0.55 8.43 7.91 1x4vA6 GLY 63 HA2 0.00 0.03 0.18 -0.51 4.01 3.71 1x4vA6 GLY 63 HA3 -0.00 0.11 0.13 -0.51 4.01 3.73