============================================================================= 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 9 1.000 -1.683 -3.378 -1.267 -99.200 -91.000 PHE 21 1.000 1.477 6.762 -1.988 -99.200 -91.000 TYR 39 0.840 -3.855 -8.018 -3.572 -99.200 -91.000 TRP 50 1.040 -0.277 10.402 -3.927 -99.200 -91.000 TRP6 50 1.020 -0.812 12.695 -4.060 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x9bA7 ARG 1 HA -0.00 -0.05 0.21 -0.75 4.34 3.74 1x9bA7 ARG 1 HB2 -0.00 0.00 0.07 -0.04 1.90 1.93 1x9bA7 ARG 1 HB3 -0.00 -0.01 0.15 -0.04 1.80 1.90 1x9bA7 ARG 1 HG2 -0.01 -0.02 -0.07 -0.04 1.67 1.53 1x9bA7 ARG 1 HG3 -0.01 -0.00 -0.01 -0.04 1.67 1.62 1x9bA7 ARG 1 HD2 -0.00 0.01 0.02 -0.04 3.22 3.20 1x9bA7 ARG 1 HD3 -0.00 -0.00 0.03 -0.04 3.22 3.20 1x9bA7 ASN 2 H -0.00 0.19 0.17 -0.55 8.53 8.34 1x9bA7 ASN 2 HA -0.01 0.19 0.72 -0.75 4.76 4.91 1x9bA7 ASN 2 HB2 -0.00 0.13 -0.25 -0.04 2.88 2.72 1x9bA7 ASN 2 HB3 -0.00 -0.08 -0.06 -0.04 2.79 2.61 1x9bA7 ASN 2 HD21 -0.00 0.13 0.02 -0.04 7.03 7.13 1x9bA7 ASN 2 HD22 -0.00 -0.01 0.03 -0.04 7.74 7.71 1x9bA7 LEU 3 H -0.01 0.23 0.10 -0.55 8.37 8.14 1x9bA7 LEU 3 HA -0.02 0.13 0.56 -0.75 4.35 4.27 1x9bA7 LEU 3 HB2 -0.02 0.03 0.22 -0.04 1.64 1.83 1x9bA7 LEU 3 HB3 -0.03 -0.01 0.21 -0.04 1.64 1.77 1x9bA7 LEU 3 HG -0.01 -0.01 0.08 -0.04 1.64 1.66 1x9bA7 LEU 3 HD13 -0.02 0.02 0.05 -0.04 0.93 0.94 1x9bA7 LEU 3 HD23 -0.02 0.02 -0.02 -0.04 0.89 0.83 1x9bA7 SER 4 H -0.01 0.71 -0.35 -0.55 8.46 8.27 1x9bA7 SER 4 HA 0.00 0.09 0.44 -0.75 4.49 4.27 1x9bA7 SER 4 HB2 0.01 -0.01 0.05 -0.04 3.95 3.96 1x9bA7 SER 4 HB3 0.00 0.03 -0.01 -0.04 3.93 3.91 1x9bA7 ASP 5 H -0.02 0.15 -0.22 -0.55 8.40 7.76 1x9bA7 ASP 5 HA 0.01 0.08 0.32 -0.75 4.63 4.29 1x9bA7 ASP 5 HB2 -0.07 -0.01 0.01 -0.04 2.71 2.60 1x9bA7 ASP 5 HB3 -0.05 0.08 0.02 -0.04 2.70 2.70 1x9bA7 ARG 6 H -0.06 0.18 -0.30 -0.55 8.46 7.73 1x9bA7 ARG 6 HA -0.18 0.07 0.35 -0.75 4.34 3.82 1x9bA7 ARG 6 HB2 -0.10 0.05 0.11 -0.04 1.90 1.92 1x9bA7 ARG 6 HB3 -0.02 0.00 0.07 -0.04 1.80 1.81 1x9bA7 ARG 6 HG2 -0.04 0.03 0.00 -0.04 1.67 1.62 1x9bA7 ARG 6 HG3 -0.04 -0.01 -0.03 -0.04 1.67 1.55 1x9bA7 ARG 6 HD2 -1.08 -0.03 0.01 -0.04 3.22 2.08 1x9bA7 ARG 6 HD3 -0.35 0.00 0.02 -0.04 3.22 2.85 1x9bA7 ALA 7 H 0.02 0.15 -0.09 -0.55 8.40 7.93 1x9bA7 ALA 7 HA 0.08 0.06 0.37 -0.75 4.34 4.10 1x9bA7 ALA 7 HB3 0.03 0.03 0.06 -0.04 1.41 1.49 1x9bA7 LYS 8 H 0.05 0.65 -0.16 -0.55 8.42 8.40 1x9bA7 LYS 8 HA 0.04 0.02 0.36 -0.75 4.32 3.99 1x9bA7 LYS 8 HB2 0.04 0.21 0.05 -0.04 1.87 2.13 1x9bA7 LYS 8 HB3 0.06 0.02 -0.08 -0.04 1.79 1.74 1x9bA7 LYS 8 HG2 0.02 -0.01 0.01 -0.04 1.46 1.44 1x9bA7 LYS 8 HG3 0.02 -0.02 -0.01 -0.04 1.46 1.41 1x9bA7 LYS 8 HD2 0.02 -0.06 -0.14 -0.04 1.69 1.47 1x9bA7 LYS 8 HD3 0.02 0.01 -0.07 -0.04 1.68 1.60 1x9bA7 LYS 8 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.92 1x9bA7 LYS 8 HE3 0.01 -0.00 -0.04 -0.04 2.99 2.92 1x9bA7 PHE 9 H 0.19 0.49 -0.29 -0.55 8.34 8.19 1x9bA7 PHE 9 HA 0.04 0.02 0.41 -0.75 4.62 4.33 1x9bA7 PHE 9 HB2 0.00 0.11 0.12 -0.04 3.15 3.34 1x9bA7 PHE 9 HB3 0.08 0.09 0.21 -0.04 3.06 3.39 1x9bA7 PHE 9 HD2 0.17 0.01 -0.05 -0.04 7.28 7.37 1x9bA7 PHE 9 HE2 0.11 0.05 -0.04 -0.04 7.38 7.45 1x9bA7 PHE 9 HZ 0.11 -0.02 -0.00 -0.04 7.32 7.37 1x9bA7 GLU 10 H 0.31 0.48 0.02 -0.55 8.60 8.86 1x9bA7 GLU 10 HA 0.05 0.02 0.34 -0.75 4.29 3.96 1x9bA7 GLU 10 HB2 0.11 -0.01 0.07 -0.04 2.09 2.22 1x9bA7 GLU 10 HB3 0.27 -0.04 0.08 -0.04 1.99 2.26 1x9bA7 GLU 10 HG2 0.18 0.15 0.09 -0.04 2.34 2.72 1x9bA7 GLU 10 HG3 0.10 0.19 -0.08 -0.04 2.34 2.51 1x9bA7 SER 11 H 0.05 0.18 -0.89 -0.55 8.46 7.25 1x9bA7 SER 11 HA 0.02 0.06 0.58 -0.75 4.49 4.40 1x9bA7 SER 11 HB2 0.03 -0.04 0.03 -0.04 3.95 3.93 1x9bA7 SER 11 HB3 0.03 0.06 0.19 -0.04 3.93 4.17 1x9bA7 MET 12 H -0.02 0.56 0.07 -0.55 8.47 8.53 1x9bA7 MET 12 HA -0.01 0.06 0.44 -0.75 4.52 4.25 1x9bA7 MET 12 HB2 -0.04 0.27 0.23 -0.04 2.15 2.57 1x9bA7 MET 12 HB3 -0.10 -0.04 -0.07 -0.04 2.03 1.79 1x9bA7 MET 12 HG2 -0.03 -0.03 0.05 -0.04 2.63 2.58 1x9bA7 MET 12 HG3 -0.02 -0.02 0.03 -0.04 2.56 2.52 1x9bA7 MET 12 HE3 0.01 0.02 -0.10 -0.04 2.10 1.99 1x9bA7 ILE 13 H -0.14 0.53 -0.13 -0.55 8.25 7.96 1x9bA7 ILE 13 HA -0.02 0.03 0.37 -0.75 4.18 3.80 1x9bA7 ILE 13 HB -0.49 0.16 0.03 -0.04 1.89 1.56 1x9bA7 ILE 13 HG12 -0.01 -0.00 0.02 -0.04 1.49 1.46 1x9bA7 ILE 13 HG13 -0.11 -0.02 -0.01 -0.04 1.21 1.03 1x9bA7 ILE 13 HG23 -0.05 -0.02 -0.21 -0.04 0.93 0.61 1x9bA7 ILE 13 HD13 -0.27 -0.02 -0.20 -0.04 0.88 0.35 1x9bA7 ASN 14 H -0.01 0.17 -0.83 -0.55 8.53 7.32 1x9bA7 ASN 14 HA 0.02 -0.05 0.52 -0.75 4.76 4.50 1x9bA7 ASN 14 HB2 0.02 0.23 0.14 -0.04 2.88 3.22 1x9bA7 ASN 14 HB3 0.02 0.11 0.13 -0.04 2.79 3.02 1x9bA7 ASN 14 HD21 0.02 0.01 0.01 -0.04 7.03 7.03 1x9bA7 ASN 14 HD22 0.01 -0.06 -0.00 -0.04 7.74 7.65 1x9bA7 SER 15 H 0.04 0.09 0.16 -0.55 8.46 8.20 1x9bA7 SER 15 HA 0.06 -0.00 0.32 -0.75 4.49 4.11 1x9bA7 SER 15 HB2 0.03 -0.06 -0.02 -0.04 3.95 3.86 1x9bA7 SER 15 HB3 0.04 0.16 0.02 -0.04 3.93 4.11 1x9bA7 PRO 16 HA 0.15 0.08 0.60 -0.51 4.44 4.76 1x9bA7 PRO 16 HB2 0.51 -0.03 -0.01 -0.04 2.28 2.71 1x9bA7 PRO 16 HB3 0.25 0.21 -0.06 -0.04 2.02 2.38 1x9bA7 PRO 16 HG2 0.38 -0.03 0.11 -0.04 2.03 2.45 1x9bA7 PRO 16 HG3 0.27 0.14 0.03 -0.04 2.03 2.42 1x9bA7 PRO 16 HD2 0.15 0.01 0.14 -0.04 3.68 3.94 1x9bA7 PRO 16 HD3 0.10 0.19 0.02 -0.04 3.65 3.91 1x9bA7 SER 17 H 0.10 0.14 0.10 -0.55 8.46 8.25 1x9bA7 SER 17 HA 0.26 0.20 0.48 -0.75 4.49 4.69 1x9bA7 SER 17 HB2 0.03 0.10 0.15 -0.04 3.95 4.18 1x9bA7 SER 17 HB3 -0.05 -0.23 0.11 -0.04 3.93 3.72 1x9bA7 LYS 18 H -0.25 0.14 0.15 -0.55 8.42 7.91 1x9bA7 LYS 18 HA -1.39 0.23 0.44 -0.75 4.32 2.84 1x9bA7 LYS 18 HB2 -0.28 -0.03 0.24 -0.04 1.87 1.76 1x9bA7 LYS 18 HB3 -0.29 0.02 0.10 -0.04 1.79 1.59 1x9bA7 LYS 18 HG2 -0.76 0.04 0.07 -0.04 1.46 0.76 1x9bA7 LYS 18 HG3 -0.19 0.02 0.06 -0.04 1.46 1.30 1x9bA7 LYS 18 HD2 -0.98 0.01 0.08 -0.04 1.69 0.75 1x9bA7 LYS 18 HD3 -0.24 0.11 0.03 -0.04 1.68 1.54 1x9bA7 LYS 18 HE2 -0.25 -0.09 -0.13 -0.04 2.99 2.49 1x9bA7 LYS 18 HE3 -0.17 0.05 -0.02 -0.04 2.99 2.81 1x9bA7 SER 19 H -0.18 0.13 0.09 -0.55 8.46 7.96 1x9bA7 SER 19 HA -0.12 0.12 0.41 -0.75 4.49 4.15 1x9bA7 SER 19 HB2 -0.06 0.06 0.02 -0.04 3.95 3.93 1x9bA7 SER 19 HB3 -0.08 0.05 0.12 -0.04 3.93 3.99 1x9bA7 VAL 20 H -0.09 -0.02 -0.41 -0.55 8.24 7.17 1x9bA7 VAL 20 HA -0.04 0.08 0.37 -0.75 4.13 3.79 1x9bA7 VAL 20 HB 0.01 -0.12 0.04 -0.04 2.12 2.01 1x9bA7 VAL 20 HG13 0.02 0.06 -0.05 -0.04 0.97 0.97 1x9bA7 VAL 20 HG23 -0.01 0.01 0.03 -0.04 0.95 0.93 1x9bA7 PHE 21 H -0.07 0.45 -0.46 -0.55 8.34 7.71 1x9bA7 PHE 21 HA -0.06 0.03 0.32 -0.75 4.62 4.16 1x9bA7 PHE 21 HB2 -0.39 0.26 0.04 -0.04 3.15 3.02 1x9bA7 PHE 21 HB3 -0.50 0.07 0.15 -0.04 3.06 2.74 1x9bA7 PHE 21 HD2 0.00 0.02 -0.06 -0.04 7.28 7.21 1x9bA7 PHE 21 HE2 0.11 -0.03 -0.06 -0.04 7.38 7.36 1x9bA7 PHE 21 HZ 0.12 -0.07 -0.38 -0.04 7.32 6.95 1x9bA7 VAL 22 H -0.09 0.41 -0.18 -0.55 8.24 7.84 1x9bA7 VAL 22 HA -0.19 0.04 0.39 -0.75 4.13 3.61 1x9bA7 VAL 22 HB -0.08 0.00 0.03 -0.04 2.12 2.04 1x9bA7 VAL 22 HG13 -0.04 -0.00 0.02 -0.04 0.97 0.90 1x9bA7 VAL 22 HG23 -0.09 0.05 0.12 -0.04 0.95 0.99 1x9bA7 ARG 23 H -0.09 0.46 -0.04 -0.55 8.46 8.24 1x9bA7 ARG 23 HA -0.07 0.00 0.36 -0.75 4.34 3.88 1x9bA7 ARG 23 HB2 -0.05 -0.03 0.06 -0.04 1.90 1.84 1x9bA7 ARG 23 HB3 -0.05 -0.03 0.11 -0.04 1.80 1.79 1x9bA7 ARG 23 HG2 -0.04 -0.07 0.00 -0.04 1.67 1.51 1x9bA7 ARG 23 HG3 -0.06 0.16 0.19 -0.04 1.67 1.91 1x9bA7 ARG 23 HD2 -0.03 -0.07 0.00 -0.04 3.22 3.08 1x9bA7 ARG 23 HD3 -0.05 0.09 -0.18 -0.04 3.22 3.05 1x9bA7 ASN 24 H -0.13 0.46 -0.45 -0.55 8.53 7.86 1x9bA7 ASN 24 HA -0.08 0.01 0.58 -0.75 4.76 4.52 1x9bA7 ASN 24 HB2 -0.13 0.14 0.17 -0.04 2.88 3.02 1x9bA7 ASN 24 HB3 -0.11 -0.07 -0.08 -0.04 2.79 2.49 1x9bA7 ASN 24 HD21 0.01 0.27 -0.01 -0.04 7.03 7.26 1x9bA7 ASN 24 HD22 0.00 -0.05 0.02 -0.04 7.74 7.67 1x9bA7 LEU 25 H -0.38 0.93 0.09 -0.55 8.37 8.47 1x9bA7 LEU 25 HA -0.32 -0.07 0.31 -0.75 4.35 3.52 1x9bA7 LEU 25 HB2 -0.91 0.19 0.13 -0.04 1.64 1.01 1x9bA7 LEU 25 HB3 -0.29 0.10 0.16 -0.04 1.64 1.56 1x9bA7 LEU 25 HG -0.14 -0.06 -0.14 -0.04 1.64 1.25 1x9bA7 LEU 25 HD13 -0.26 -0.02 -0.02 -0.04 0.93 0.59 1x9bA7 LEU 25 HD23 -0.10 -0.00 -0.06 -0.04 0.89 0.69 1x9bA7 ASN 26 H -0.13 0.47 -0.31 -0.55 8.53 8.01 1x9bA7 ASN 26 HA -0.05 0.02 0.41 -0.75 4.76 4.38 1x9bA7 ASN 26 HB2 -0.05 0.09 0.12 -0.04 2.88 3.00 1x9bA7 ASN 26 HB3 -0.03 -0.03 0.03 -0.04 2.79 2.71 1x9bA7 ASN 26 HD21 -0.03 -0.03 0.02 -0.04 7.03 6.95 1x9bA7 ASN 26 HD22 -0.04 -0.01 -0.01 -0.04 7.74 7.64 1x9bA7 GLU 27 H -0.05 0.35 -0.05 -0.55 8.60 8.31 1x9bA7 GLU 27 HA -0.00 0.03 0.47 -0.75 4.29 4.04 1x9bA7 GLU 27 HB2 -0.02 0.04 0.15 -0.04 2.09 2.21 1x9bA7 GLU 27 HB3 -0.02 0.09 0.09 -0.04 1.99 2.12 1x9bA7 GLU 27 HG2 0.02 -0.05 -0.04 -0.04 2.34 2.23 1x9bA7 GLU 27 HG3 0.00 -0.02 0.06 -0.04 2.34 2.34 1x9bA7 LEU 28 H -0.05 0.93 -0.05 -0.55 8.37 8.66 1x9bA7 LEU 28 HA 0.07 -0.01 0.34 -0.75 4.35 4.00 1x9bA7 LEU 28 HB2 -0.13 0.12 -0.23 -0.04 1.64 1.36 1x9bA7 LEU 28 HB3 -0.08 -0.03 -0.12 -0.04 1.64 1.37 1x9bA7 LEU 28 HG -0.12 0.00 -0.12 -0.04 1.64 1.36 1x9bA7 LEU 28 HD13 -0.16 0.00 -0.32 -0.04 0.93 0.41 1x9bA7 LEU 28 HD23 -0.53 -0.01 0.02 -0.04 0.89 0.34 1x9bA7 GLU 29 H 0.00 0.91 -0.10 -0.55 8.60 8.87 1x9bA7 GLU 29 HA 0.14 -0.03 0.46 -0.75 4.29 4.10 1x9bA7 GLU 29 HB2 0.01 0.05 0.12 -0.04 2.09 2.24 1x9bA7 GLU 29 HB3 0.01 0.11 0.11 -0.04 1.99 2.18 1x9bA7 GLU 29 HG2 0.03 -0.01 -0.09 -0.04 2.34 2.23 1x9bA7 GLU 29 HG3 0.06 -0.07 0.07 -0.04 2.34 2.36 1x9bA7 ALA 30 H 0.03 0.43 -0.25 -0.55 8.40 8.07 1x9bA7 ALA 30 HA 0.02 0.02 0.44 -0.75 4.34 4.06 1x9bA7 ALA 30 HB3 0.01 0.04 0.14 -0.04 1.41 1.56 1x9bA7 LEU 31 H 0.09 0.69 -0.15 -0.55 8.37 8.45 1x9bA7 LEU 31 HA 0.01 -0.01 0.43 -0.75 4.35 4.03 1x9bA7 LEU 31 HB2 0.33 0.15 0.15 -0.04 1.64 2.23 1x9bA7 LEU 31 HB3 0.12 -0.05 0.03 -0.04 1.64 1.70 1x9bA7 LEU 31 HG 0.07 0.27 0.05 -0.04 1.64 1.99 1x9bA7 LEU 31 HD13 0.11 -0.01 -0.15 -0.04 0.93 0.84 1x9bA7 LEU 31 HD23 0.02 -0.05 0.01 -0.04 0.89 0.84 1x9bA7 ALA 32 H 0.16 0.58 -0.20 -0.55 8.40 8.38 1x9bA7 ALA 32 HA -0.43 -0.08 0.30 -0.75 4.34 3.37 1x9bA7 ALA 32 HB3 0.15 0.03 0.05 -0.04 1.41 1.60 1x9bA7 VAL 33 H 0.01 0.55 -0.16 -0.55 8.24 8.09 1x9bA7 VAL 33 HA -0.02 0.08 0.44 -0.75 4.13 3.88 1x9bA7 VAL 33 HB -0.00 0.13 0.13 -0.04 2.12 2.34 1x9bA7 VAL 33 HG13 -0.01 -0.02 -0.04 -0.04 0.97 0.86 1x9bA7 VAL 33 HG23 0.01 0.06 0.07 -0.04 0.95 1.06 1x9bA7 ARG 34 H -0.04 0.33 -0.34 -0.55 8.46 7.86 1x9bA7 ARG 34 HA -0.04 0.03 0.45 -0.75 4.34 4.02 1x9bA7 ARG 34 HB2 -0.06 0.11 0.18 -0.04 1.90 2.09 1x9bA7 ARG 34 HB3 -0.05 -0.10 0.02 -0.04 1.80 1.62 1x9bA7 ARG 34 HG2 -0.02 -0.06 0.03 -0.04 1.67 1.58 1x9bA7 ARG 34 HG3 -0.02 0.26 0.10 -0.04 1.67 1.97 1x9bA7 ARG 34 HD2 -0.01 0.00 -0.18 -0.04 3.22 2.99 1x9bA7 ARG 34 HD3 -0.02 -0.09 -0.00 -0.04 3.22 3.06 1x9bA7 LEU 35 H -0.16 0.58 -0.09 -0.55 8.37 8.15 1x9bA7 LEU 35 HA -0.19 0.01 0.49 -0.75 4.35 3.90 1x9bA7 LEU 35 HB2 -0.39 0.02 0.08 -0.04 1.64 1.31 1x9bA7 LEU 35 HB3 -0.60 -0.12 0.01 -0.04 1.64 0.89 1x9bA7 LEU 35 HG -0.30 0.41 -0.01 -0.04 1.64 1.70 1x9bA7 LEU 35 HD13 -0.83 -0.00 -0.12 -0.04 0.93 -0.07 1x9bA7 LEU 35 HD23 -0.26 -0.06 -0.18 -0.04 0.89 0.36 1x9bA7 GLY 36 H -0.10 0.70 -0.06 -0.55 8.43 8.42 1x9bA7 GLY 36 HA2 -0.03 0.14 0.22 -0.51 4.01 3.83 1x9bA7 GLY 36 HA3 -0.01 -0.04 0.75 -0.51 4.01 4.19 1x9bA7 LYS 37 H 0.02 0.07 0.19 -0.55 8.42 8.14 1x9bA7 LYS 37 HA 0.01 0.30 0.97 -0.75 4.32 4.85 1x9bA7 LYS 37 HB2 0.01 0.07 0.01 -0.04 1.87 1.92 1x9bA7 LYS 37 HB3 0.01 -0.02 0.10 -0.04 1.79 1.84 1x9bA7 LYS 37 HG2 0.02 -0.06 -0.02 -0.04 1.46 1.36 1x9bA7 LYS 37 HG3 0.01 0.07 0.03 -0.04 1.46 1.53 1x9bA7 LYS 37 HD2 0.01 0.03 -0.01 -0.04 1.69 1.68 1x9bA7 LYS 37 HD3 0.01 -0.02 -0.05 -0.04 1.68 1.58 1x9bA7 LYS 37 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.92 1x9bA7 LYS 37 HE3 0.01 0.03 -0.01 -0.04 2.99 2.98 1x9bA7 SER 38 H 0.04 0.09 0.17 -0.55 8.46 8.21 1x9bA7 SER 38 HA 0.00 0.13 0.42 -0.75 4.49 4.29 1x9bA7 SER 38 HB2 -0.04 0.07 0.04 -0.04 3.95 3.98 1x9bA7 SER 38 HB3 0.01 0.05 0.14 -0.04 3.93 4.09 1x9bA7 TYR 39 H 0.16 0.09 -0.26 -0.55 8.29 7.73 1x9bA7 TYR 39 HA -0.04 0.12 0.45 -0.75 4.56 4.33 1x9bA7 TYR 39 HB2 -0.29 0.01 -0.05 -0.04 3.06 2.69 1x9bA7 TYR 39 HB3 -0.85 0.06 -0.07 -0.04 2.98 2.08 1x9bA7 TYR 39 HD2 -0.25 -0.04 -0.04 -0.04 7.15 6.78 1x9bA7 TYR 39 HE2 0.04 0.03 -0.02 -0.04 6.85 6.86 1x9bA7 ARG 40 H 0.03 0.09 -0.59 -0.55 8.46 7.45 1x9bA7 ARG 40 HA 0.12 0.04 0.40 -0.75 4.34 4.15 1x9bA7 ARG 40 HB2 0.02 0.17 0.06 -0.04 1.90 2.11 1x9bA7 ARG 40 HB3 0.04 0.09 0.04 -0.04 1.80 1.93 1x9bA7 ARG 40 HG2 0.08 -0.09 0.06 -0.04 1.67 1.68 1x9bA7 ARG 40 HG3 0.05 0.03 -0.03 -0.04 1.67 1.67 1x9bA7 ARG 40 HD2 0.04 -0.00 -0.01 -0.04 3.22 3.20 1x9bA7 ARG 40 HD3 0.03 0.05 0.01 -0.04 3.22 3.27 1x9bA7 ILE 41 H 0.05 0.42 -0.26 -0.55 8.25 7.90 1x9bA7 ILE 41 HA 0.05 0.03 0.41 -0.75 4.18 3.92 1x9bA7 ILE 41 HB 0.01 0.19 0.13 -0.04 1.89 2.18 1x9bA7 ILE 41 HG12 0.02 -0.02 0.02 -0.04 1.49 1.47 1x9bA7 ILE 41 HG13 0.02 0.28 0.11 -0.04 1.21 1.59 1x9bA7 ILE 41 HG23 0.02 -0.01 -0.03 -0.04 0.93 0.86 1x9bA7 ILE 41 HD13 0.00 -0.02 -0.00 -0.04 0.88 0.82 1x9bA7 GLN 42 H 0.08 0.29 -0.32 -0.55 8.47 7.97 1x9bA7 GLN 42 HA 0.06 0.04 0.41 -0.75 4.36 4.12 1x9bA7 GLN 42 HB2 0.35 0.11 0.07 -0.04 2.15 2.64 1x9bA7 GLN 42 HB3 0.11 -0.00 0.04 -0.04 2.02 2.13 1x9bA7 GLN 42 HG2 -0.03 -0.02 0.04 -0.04 2.40 2.34 1x9bA7 GLN 42 HG3 -0.03 0.09 0.19 -0.04 2.39 2.59 1x9bA7 GLN 42 HE21 -0.31 -0.01 -0.03 -0.04 6.97 6.57 1x9bA7 GLN 42 HE22 -0.21 0.00 -0.04 -0.04 7.69 7.40 1x9bA7 LEU 43 H 0.31 0.38 -0.22 -0.55 8.37 8.30 1x9bA7 LEU 43 HA 0.17 0.06 0.43 -0.75 4.35 4.26 1x9bA7 LEU 43 HB2 0.55 0.02 0.06 -0.04 1.64 2.22 1x9bA7 LEU 43 HB3 0.26 0.14 0.19 -0.04 1.64 2.19 1x9bA7 LEU 43 HG 0.16 -0.05 -0.22 -0.04 1.64 1.48 1x9bA7 LEU 43 HD13 0.06 0.01 -0.15 -0.04 0.93 0.81 1x9bA7 LEU 43 HD23 0.14 0.01 -0.03 -0.04 0.89 0.96 1x9bA7 ASP 44 H 0.14 0.79 -0.03 -0.55 8.40 8.75 1x9bA7 ASP 44 HA 0.11 -0.01 0.40 -0.75 4.63 4.37 1x9bA7 ASP 44 HB2 0.08 0.10 0.12 -0.04 2.71 2.96 1x9bA7 ASP 44 HB3 0.06 0.11 0.13 -0.04 2.70 2.97 1x9bA7 GLN 45 H 0.08 0.61 -0.24 -0.55 8.47 8.37 1x9bA7 GLN 45 HA 0.03 -0.00 0.43 -0.75 4.36 4.06 1x9bA7 GLN 45 HB2 0.03 0.04 0.13 -0.04 2.15 2.31 1x9bA7 GLN 45 HB3 0.03 0.18 0.14 -0.04 2.02 2.33 1x9bA7 GLN 45 HG2 -0.02 0.01 -0.08 -0.04 2.40 2.27 1x9bA7 GLN 45 HG3 -0.01 -0.04 0.08 -0.04 2.39 2.37 1x9bA7 GLN 45 HE21 -0.00 -0.01 0.01 -0.04 6.97 6.93 1x9bA7 GLN 45 HE22 -0.01 -0.03 -0.01 -0.04 7.69 7.61 1x9bA7 ALA 46 H 0.10 0.42 -0.28 -0.55 8.40 8.10 1x9bA7 ALA 46 HA -0.04 0.03 0.53 -0.75 4.34 4.11 1x9bA7 ALA 46 HB3 0.23 0.04 0.14 -0.04 1.41 1.79 1x9bA7 LYS 47 H 0.21 0.58 -0.08 -0.55 8.42 8.58 1x9bA7 LYS 47 HA 0.47 0.03 0.41 -0.75 4.32 4.48 1x9bA7 LYS 47 HB2 0.14 0.14 0.12 -0.04 1.87 2.23 1x9bA7 LYS 47 HB3 0.19 -0.11 0.05 -0.04 1.79 1.88 1x9bA7 LYS 47 HG2 0.27 -0.03 -0.02 -0.04 1.46 1.64 1x9bA7 LYS 47 HG3 0.17 0.11 0.01 -0.04 1.46 1.71 1x9bA7 LYS 47 HD2 0.10 -0.03 -0.12 -0.04 1.69 1.61 1x9bA7 LYS 47 HD3 0.10 0.01 -0.02 -0.04 1.68 1.73 1x9bA7 LYS 47 HE2 0.12 -0.04 -0.05 -0.04 2.99 2.98 1x9bA7 LYS 47 HE3 0.07 0.00 -0.05 -0.04 2.99 2.97 1x9bA7 GLU 48 H 0.07 0.55 -0.13 -0.55 8.60 8.55 1x9bA7 GLU 48 HA 0.05 -0.03 0.58 -0.75 4.29 4.13 1x9bA7 GLU 48 HB2 0.00 -0.03 0.05 -0.04 2.09 2.07 1x9bA7 GLU 48 HB3 0.03 0.05 0.08 -0.04 1.99 2.11 1x9bA7 GLU 48 HG2 0.03 0.26 0.20 -0.04 2.34 2.79 1x9bA7 GLU 48 HG3 -0.01 0.17 0.08 -0.04 2.34 2.54 1x9bA7 LYS 49 H -0.04 0.32 -0.31 -0.55 8.42 7.84 1x9bA7 LYS 49 HA -0.16 0.01 0.45 -0.75 4.32 3.86 1x9bA7 LYS 49 HB2 -0.16 0.07 0.18 -0.04 1.87 1.93 1x9bA7 LYS 49 HB3 -0.24 0.15 0.29 -0.04 1.79 1.95 1x9bA7 LYS 49 HG2 -0.62 -0.01 -0.13 -0.04 1.46 0.66 1x9bA7 LYS 49 HG3 -0.30 -0.06 0.05 -0.04 1.46 1.10 1x9bA7 LYS 49 HD2 -0.26 -0.02 0.06 -0.04 1.69 1.43 1x9bA7 LYS 49 HD3 -0.79 0.04 -0.03 -0.04 1.68 0.86 1x9bA7 LYS 49 HE2 -0.23 -0.04 0.02 -0.04 2.99 2.70 1x9bA7 LYS 49 HE3 -0.23 0.02 0.03 -0.04 2.99 2.77 1x9bA7 TRP 50 H -0.09 0.46 -0.24 -0.55 7.97 7.55 1x9bA7 TRP 50 HA -0.17 0.13 0.68 -0.75 4.62 4.51 1x9bA7 TRP 50 HB2 -0.75 0.11 0.09 -0.04 3.23 2.64 1x9bA7 TRP 50 HB3 -0.21 -0.06 0.09 -0.04 3.23 3.01 1x9bA7 TRP 50 HD1 -1.67 0.00 -0.01 -0.04 7.22 5.51 1x9bA7 TRP 50 HE1 -0.18 0.44 0.06 -0.04 10.20 10.47 1x9bA7 TRP 50 HE3 -0.09 0.04 0.07 -0.04 7.59 7.58 1x9bA7 TRP 50 HZ2 -0.05 0.02 0.01 -0.04 7.44 7.38 1x9bA7 TRP 50 HZ3 -0.04 -0.02 0.02 -0.04 7.13 7.04 1x9bA7 TRP 50 HH2 -0.03 -0.07 0.01 -0.04 7.19 7.05 1x9bA7 LYS 51 H 0.04 0.26 -0.83 -0.55 8.42 7.33 1x9bA7 LYS 51 HA 0.06 0.01 0.30 -0.75 4.32 3.93 1x9bA7 LYS 51 HB2 0.11 0.12 -0.12 -0.04 1.87 1.93 1x9bA7 LYS 51 HB3 0.06 -0.07 0.16 -0.04 1.79 1.90 1x9bA7 LYS 51 HG2 0.01 0.10 -0.19 -0.04 1.46 1.33 1x9bA7 LYS 51 HG3 0.03 -0.07 -0.04 -0.04 1.46 1.33 1x9bA7 LYS 51 HD2 0.01 -0.10 0.02 -0.04 1.69 1.59 1x9bA7 LYS 51 HD3 0.02 0.08 0.11 -0.04 1.68 1.84 1x9bA7 LYS 51 HE2 -0.02 -0.08 0.03 -0.04 2.99 2.89 1x9bA7 LYS 51 HE3 -0.04 0.15 0.06 -0.04 2.99 3.12 1x9bA7 VAL 52 H 0.14 0.63 -0.01 -0.55 8.24 8.46 1x9bA7 VAL 52 HA 0.11 0.15 0.68 -0.75 4.13 4.32 1x9bA7 VAL 52 HB 0.24 -0.05 0.10 -0.04 2.12 2.37 1x9bA7 VAL 52 HG13 0.12 -0.02 -0.10 -0.04 0.97 0.92 1x9bA7 VAL 52 HG23 0.35 -0.00 -0.10 -0.04 0.95 1.16 1x9bA7 LYS 53 H 0.11 0.20 -0.16 -0.55 8.42 8.02 1x9bA7 LYS 53 HA 0.06 0.28 0.68 -0.75 4.32 4.58 1x9bA7 LYS 53 HB2 0.08 -0.04 -0.04 -0.04 1.87 1.84 1x9bA7 LYS 53 HB3 0.05 0.01 0.01 -0.04 1.79 1.82 1x9bA7 LYS 53 HG2 0.07 0.06 -0.38 -0.04 1.46 1.17 1x9bA7 LYS 53 HG3 0.07 -0.02 -0.10 -0.04 1.46 1.37 1x9bA7 LYS 53 HD2 0.04 -0.03 -0.02 -0.04 1.69 1.64 1x9bA7 LYS 53 HD3 0.04 0.06 -0.01 -0.04 1.68 1.73 1x9bA7 LYS 53 HE2 0.03 0.03 -0.06 -0.04 2.99 2.95 1x9bA7 LYS 53 HE3 0.04 -0.02 -0.05 -0.04 2.99 2.91