============================================================================= 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 -1.660 -3.677 -1.172 -99.200 -91.000 PHE 21 1.000 1.309 6.324 -2.046 -99.200 -91.000 TYR 39 0.840 -2.115 -8.740 -3.329 -99.200 -91.000 TRP 50 1.040 -0.985 10.086 -3.947 -99.200 -91.000 TRP6 50 1.020 -1.495 12.389 -3.907 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x9bA9 ARG 1 HA 0.00 -0.08 0.16 -0.75 4.34 3.67 1x9bA9 ARG 1 HB2 0.01 0.01 0.04 -0.04 1.90 1.91 1x9bA9 ARG 1 HB3 0.01 -0.00 0.11 -0.04 1.80 1.88 1x9bA9 ARG 1 HG2 0.00 -0.03 -0.16 -0.04 1.67 1.44 1x9bA9 ARG 1 HG3 0.00 -0.00 -0.02 -0.04 1.67 1.61 1x9bA9 ARG 1 HD2 0.01 -0.01 0.00 -0.04 3.22 3.17 1x9bA9 ARG 1 HD3 0.00 0.00 -0.02 -0.04 3.22 3.17 1x9bA9 ASN 2 H 0.00 0.11 0.01 -0.55 8.53 8.11 1x9bA9 ASN 2 HA -0.00 0.00 0.35 -0.75 4.76 4.36 1x9bA9 ASN 2 HB2 -0.00 0.13 0.03 -0.04 2.88 3.00 1x9bA9 ASN 2 HB3 -0.00 -0.01 0.09 -0.04 2.79 2.83 1x9bA9 ASN 2 HD21 0.00 0.03 -0.08 -0.04 7.03 6.94 1x9bA9 ASN 2 HD22 0.00 0.00 -0.05 -0.04 7.74 7.66 1x9bA9 LEU 3 H -0.00 0.24 0.34 -0.55 8.37 8.39 1x9bA9 LEU 3 HA -0.01 -0.02 0.56 -0.75 4.35 4.13 1x9bA9 LEU 3 HB2 -0.01 0.06 0.22 -0.04 1.64 1.87 1x9bA9 LEU 3 HB3 -0.01 -0.05 0.10 -0.04 1.64 1.64 1x9bA9 LEU 3 HG -0.02 0.04 0.05 -0.04 1.64 1.68 1x9bA9 LEU 3 HD13 -0.03 -0.05 0.02 -0.04 0.93 0.82 1x9bA9 LEU 3 HD23 -0.01 0.02 0.03 -0.04 0.89 0.88 1x9bA9 SER 4 H -0.01 0.12 0.24 -0.55 8.46 8.26 1x9bA9 SER 4 HA 0.01 0.26 0.71 -0.75 4.49 4.71 1x9bA9 SER 4 HB2 -0.00 -0.02 0.04 -0.04 3.95 3.92 1x9bA9 SER 4 HB3 0.00 0.01 0.02 -0.04 3.93 3.91 1x9bA9 ASP 5 H -0.02 0.06 0.09 -0.55 8.40 7.98 1x9bA9 ASP 5 HA -0.00 0.11 0.34 -0.75 4.63 4.32 1x9bA9 ASP 5 HB2 -0.08 -0.08 0.13 -0.04 2.71 2.63 1x9bA9 ASP 5 HB3 -0.09 0.11 0.04 -0.04 2.70 2.71 1x9bA9 ARG 6 H -0.05 0.10 -0.11 -0.55 8.46 7.84 1x9bA9 ARG 6 HA -0.08 0.08 0.37 -0.75 4.34 3.95 1x9bA9 ARG 6 HB2 -0.01 -0.00 0.04 -0.04 1.90 1.88 1x9bA9 ARG 6 HB3 0.01 0.06 -0.03 -0.04 1.80 1.79 1x9bA9 ARG 6 HG2 -0.17 -0.06 0.03 -0.04 1.67 1.42 1x9bA9 ARG 6 HG3 -0.06 0.05 0.02 -0.04 1.67 1.64 1x9bA9 ARG 6 HD2 -0.15 -0.02 0.00 -0.04 3.22 3.01 1x9bA9 ARG 6 HD3 -0.18 0.04 -0.01 -0.04 3.22 3.04 1x9bA9 ALA 7 H 0.02 0.10 -0.31 -0.55 8.40 7.66 1x9bA9 ALA 7 HA 0.05 0.04 0.33 -0.75 4.34 4.01 1x9bA9 ALA 7 HB3 0.02 0.04 0.06 -0.04 1.41 1.49 1x9bA9 LYS 8 H 0.04 0.67 -0.16 -0.55 8.42 8.42 1x9bA9 LYS 8 HA 0.03 0.03 0.39 -0.75 4.32 4.02 1x9bA9 LYS 8 HB2 0.04 0.27 0.14 -0.04 1.87 2.28 1x9bA9 LYS 8 HB3 0.03 -0.04 -0.07 -0.04 1.79 1.67 1x9bA9 LYS 8 HG2 0.01 -0.04 -0.02 -0.04 1.46 1.36 1x9bA9 LYS 8 HG3 0.01 -0.02 0.02 -0.04 1.46 1.43 1x9bA9 LYS 8 HD2 0.02 -0.04 -0.07 -0.04 1.69 1.55 1x9bA9 LYS 8 HD3 0.01 0.06 0.06 -0.04 1.68 1.77 1x9bA9 LYS 8 HE2 0.00 -0.03 -0.03 -0.04 2.99 2.89 1x9bA9 LYS 8 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.91 1x9bA9 PHE 9 H 0.18 0.48 -0.21 -0.55 8.34 8.23 1x9bA9 PHE 9 HA 0.01 0.01 0.36 -0.75 4.62 4.24 1x9bA9 PHE 9 HB2 -0.03 0.16 0.15 -0.04 3.15 3.39 1x9bA9 PHE 9 HB3 0.04 0.05 0.17 -0.04 3.06 3.28 1x9bA9 PHE 9 HD2 0.06 0.01 -0.15 -0.04 7.28 7.16 1x9bA9 PHE 9 HE2 0.11 0.03 -0.04 -0.04 7.38 7.43 1x9bA9 PHE 9 HZ 0.14 0.13 0.03 -0.04 7.32 7.58 1x9bA9 GLU 10 H 0.25 0.61 -0.02 -0.55 8.60 8.89 1x9bA9 GLU 10 HA 0.18 0.01 0.33 -0.75 4.29 4.05 1x9bA9 GLU 10 HB2 0.10 -0.02 0.03 -0.04 2.09 2.16 1x9bA9 GLU 10 HB3 0.17 -0.05 0.07 -0.04 1.99 2.14 1x9bA9 GLU 10 HG2 0.11 0.19 0.12 -0.04 2.34 2.72 1x9bA9 GLU 10 HG3 0.08 0.16 -0.06 -0.04 2.34 2.48 1x9bA9 SER 11 H 0.06 0.26 -0.65 -0.55 8.46 7.59 1x9bA9 SER 11 HA 0.03 0.06 0.51 -0.75 4.49 4.34 1x9bA9 SER 11 HB2 0.02 0.04 0.16 -0.04 3.95 4.13 1x9bA9 SER 11 HB3 0.02 -0.06 0.01 -0.04 3.93 3.86 1x9bA9 MET 12 H -0.01 0.63 0.03 -0.55 8.47 8.58 1x9bA9 MET 12 HA -0.02 0.02 0.41 -0.75 4.52 4.19 1x9bA9 MET 12 HB2 -0.09 0.28 0.23 -0.04 2.15 2.53 1x9bA9 MET 12 HB3 -0.14 -0.06 -0.08 -0.04 2.03 1.71 1x9bA9 MET 12 HG2 -0.08 -0.07 -0.01 -0.04 2.63 2.44 1x9bA9 MET 12 HG3 -0.06 -0.05 0.04 -0.04 2.56 2.44 1x9bA9 MET 12 HE3 -0.02 -0.02 -0.01 -0.04 2.10 2.00 1x9bA9 ILE 13 H -0.08 0.61 -0.13 -0.55 8.25 8.10 1x9bA9 ILE 13 HA 0.02 0.02 0.37 -0.75 4.18 3.84 1x9bA9 ILE 13 HB -0.19 0.23 0.07 -0.04 1.89 1.95 1x9bA9 ILE 13 HG12 0.04 -0.07 -0.05 -0.04 1.49 1.38 1x9bA9 ILE 13 HG13 0.06 0.00 0.08 -0.04 1.21 1.30 1x9bA9 ILE 13 HG23 0.08 -0.00 -0.17 -0.04 0.93 0.80 1x9bA9 ILE 13 HD13 -0.28 -0.01 -0.07 -0.04 0.88 0.48 1x9bA9 ASN 14 H 0.03 0.18 -0.90 -0.55 8.53 7.29 1x9bA9 ASN 14 HA 0.04 -0.06 0.45 -0.75 4.76 4.44 1x9bA9 ASN 14 HB2 0.04 0.22 0.17 -0.04 2.88 3.27 1x9bA9 ASN 14 HB3 0.04 0.13 0.18 -0.04 2.79 3.09 1x9bA9 ASN 14 HD21 0.03 0.03 0.02 -0.04 7.03 7.08 1x9bA9 ASN 14 HD22 0.03 -0.08 -0.01 -0.04 7.74 7.64 1x9bA9 SER 15 H 0.05 0.15 0.22 -0.55 8.46 8.33 1x9bA9 SER 15 HA 0.05 0.01 0.33 -0.75 4.49 4.13 1x9bA9 SER 15 HB2 0.05 -0.05 0.10 -0.04 3.95 4.00 1x9bA9 SER 15 HB3 0.03 -0.05 0.03 -0.04 3.93 3.89 1x9bA9 PRO 16 HA 0.16 0.06 0.51 -0.51 4.44 4.67 1x9bA9 PRO 16 HB2 0.43 -0.05 -0.06 -0.04 2.28 2.56 1x9bA9 PRO 16 HB3 0.21 0.31 -0.02 -0.04 2.02 2.47 1x9bA9 PRO 16 HG2 0.54 -0.03 0.06 -0.04 2.03 2.56 1x9bA9 PRO 16 HG3 0.35 0.05 0.01 -0.04 2.03 2.39 1x9bA9 PRO 16 HD2 0.15 0.01 0.13 -0.04 3.68 3.94 1x9bA9 PRO 16 HD3 0.13 0.30 -0.15 -0.04 3.65 3.89 1x9bA9 SER 17 H 0.14 0.10 0.14 -0.55 8.46 8.29 1x9bA9 SER 17 HA 0.38 0.21 0.54 -0.75 4.49 4.87 1x9bA9 SER 17 HB2 0.06 0.05 0.16 -0.04 3.95 4.18 1x9bA9 SER 17 HB3 -0.00 -0.22 0.13 -0.04 3.93 3.79 1x9bA9 LYS 18 H -0.24 0.16 0.16 -0.55 8.42 7.96 1x9bA9 LYS 18 HA -1.36 0.23 0.48 -0.75 4.32 2.91 1x9bA9 LYS 18 HB2 -0.75 0.10 0.17 -0.04 1.87 1.35 1x9bA9 LYS 18 HB3 -0.30 -0.12 0.22 -0.04 1.79 1.54 1x9bA9 LYS 18 HG2 -0.29 -0.04 -0.14 -0.04 1.46 0.96 1x9bA9 LYS 18 HG3 -0.61 0.09 0.04 -0.04 1.46 0.94 1x9bA9 LYS 18 HD2 -0.14 -0.04 0.03 -0.04 1.69 1.49 1x9bA9 LYS 18 HD3 -0.14 0.03 0.00 -0.04 1.68 1.53 1x9bA9 LYS 18 HE2 -0.14 0.12 0.03 -0.04 2.99 2.96 1x9bA9 LYS 18 HE3 -0.16 -0.04 0.06 -0.04 2.99 2.80 1x9bA9 SER 19 H -0.17 0.14 0.08 -0.55 8.46 7.96 1x9bA9 SER 19 HA -0.11 0.12 0.41 -0.75 4.49 4.15 1x9bA9 SER 19 HB2 -0.05 0.06 0.06 -0.04 3.95 3.97 1x9bA9 SER 19 HB3 -0.07 0.04 0.12 -0.04 3.93 3.98 1x9bA9 VAL 20 H -0.07 -0.03 -0.48 -0.55 8.24 7.11 1x9bA9 VAL 20 HA -0.03 0.09 0.43 -0.75 4.13 3.87 1x9bA9 VAL 20 HB 0.03 -0.10 0.07 -0.04 2.12 2.09 1x9bA9 VAL 20 HG13 0.03 0.06 -0.05 -0.04 0.97 0.97 1x9bA9 VAL 20 HG23 0.00 0.01 0.02 -0.04 0.95 0.94 1x9bA9 PHE 21 H -0.02 0.44 -0.39 -0.55 8.34 7.82 1x9bA9 PHE 21 HA -0.06 0.05 0.32 -0.75 4.62 4.17 1x9bA9 PHE 21 HB2 -0.33 0.26 0.06 -0.04 3.15 3.10 1x9bA9 PHE 21 HB3 -0.43 0.05 0.17 -0.04 3.06 2.81 1x9bA9 PHE 21 HD2 -0.01 0.02 -0.08 -0.04 7.28 7.16 1x9bA9 PHE 21 HE2 0.07 -0.01 -0.07 -0.04 7.38 7.32 1x9bA9 PHE 21 HZ 0.08 -0.01 -0.23 -0.04 7.32 7.12 1x9bA9 VAL 22 H -0.04 0.45 -0.14 -0.55 8.24 7.95 1x9bA9 VAL 22 HA -0.17 0.05 0.39 -0.75 4.13 3.65 1x9bA9 VAL 22 HB -0.06 -0.00 -0.06 -0.04 2.12 1.95 1x9bA9 VAL 22 HG13 -0.02 0.01 0.01 -0.04 0.97 0.93 1x9bA9 VAL 22 HG23 -0.07 0.12 0.11 -0.04 0.95 1.07 1x9bA9 ARG 23 H -0.08 0.44 -0.13 -0.55 8.46 8.14 1x9bA9 ARG 23 HA -0.07 0.00 0.38 -0.75 4.34 3.90 1x9bA9 ARG 23 HB2 -0.05 0.09 0.15 -0.04 1.90 2.04 1x9bA9 ARG 23 HB3 -0.05 -0.04 0.04 -0.04 1.80 1.71 1x9bA9 ARG 23 HG2 -0.05 -0.06 0.06 -0.04 1.67 1.58 1x9bA9 ARG 23 HG3 -0.05 0.26 0.12 -0.04 1.67 1.96 1x9bA9 ARG 23 HD2 -0.03 -0.03 -0.02 -0.04 3.22 3.09 1x9bA9 ARG 23 HD3 -0.03 -0.00 0.01 -0.04 3.22 3.15 1x9bA9 ASN 24 H -0.13 0.51 -0.37 -0.55 8.53 7.99 1x9bA9 ASN 24 HA -0.09 0.03 0.64 -0.75 4.76 4.58 1x9bA9 ASN 24 HB2 -0.15 0.17 0.12 -0.04 2.88 2.99 1x9bA9 ASN 24 HB3 -0.13 -0.09 -0.02 -0.04 2.79 2.51 1x9bA9 ASN 24 HD21 -0.01 0.13 -0.03 -0.04 7.03 7.07 1x9bA9 ASN 24 HD22 -0.01 -0.06 -0.01 -0.04 7.74 7.62 1x9bA9 LEU 25 H -0.33 0.74 -0.01 -0.55 8.37 8.23 1x9bA9 LEU 25 HA -0.34 -0.05 0.35 -0.75 4.35 3.55 1x9bA9 LEU 25 HB2 -0.70 0.20 0.11 -0.04 1.64 1.21 1x9bA9 LEU 25 HB3 -0.24 0.11 0.14 -0.04 1.64 1.61 1x9bA9 LEU 25 HG -0.14 -0.07 -0.12 -0.04 1.64 1.27 1x9bA9 LEU 25 HD13 -0.35 -0.02 -0.03 -0.04 0.93 0.49 1x9bA9 LEU 25 HD23 -0.07 -0.00 -0.07 -0.04 0.89 0.71 1x9bA9 ASN 26 H -0.13 0.47 -0.39 -0.55 8.53 7.94 1x9bA9 ASN 26 HA -0.06 0.02 0.39 -0.75 4.76 4.36 1x9bA9 ASN 26 HB2 -0.06 0.04 0.13 -0.04 2.88 2.95 1x9bA9 ASN 26 HB3 -0.04 -0.04 0.04 -0.04 2.79 2.71 1x9bA9 ASN 26 HD21 -0.05 0.10 0.13 -0.04 7.03 7.17 1x9bA9 ASN 26 HD22 -0.05 -0.08 0.00 -0.04 7.74 7.57 1x9bA9 GLU 27 H -0.06 0.31 -0.06 -0.55 8.60 8.24 1x9bA9 GLU 27 HA -0.02 0.03 0.45 -0.75 4.29 4.00 1x9bA9 GLU 27 HB2 -0.03 0.00 0.10 -0.04 2.09 2.13 1x9bA9 GLU 27 HB3 -0.04 0.13 0.13 -0.04 1.99 2.17 1x9bA9 GLU 27 HG2 -0.01 0.03 -0.04 -0.04 2.34 2.28 1x9bA9 GLU 27 HG3 0.00 -0.03 -0.22 -0.04 2.34 2.05 1x9bA9 LEU 28 H -0.09 0.75 -0.14 -0.55 8.37 8.34 1x9bA9 LEU 28 HA -0.04 -0.03 0.34 -0.75 4.35 3.86 1x9bA9 LEU 28 HB2 -0.21 0.07 0.02 -0.04 1.64 1.49 1x9bA9 LEU 28 HB3 -0.21 -0.02 -0.08 -0.04 1.64 1.29 1x9bA9 LEU 28 HG -0.21 0.02 -0.12 -0.04 1.64 1.30 1x9bA9 LEU 28 HD13 -0.30 -0.00 -0.26 -0.04 0.93 0.33 1x9bA9 LEU 28 HD23 -0.66 -0.01 -0.00 -0.04 0.89 0.18 1x9bA9 GLU 29 H -0.05 0.92 -0.14 -0.55 8.60 8.78 1x9bA9 GLU 29 HA 0.05 -0.02 0.42 -0.75 4.29 4.00 1x9bA9 GLU 29 HB2 -0.02 0.24 0.21 -0.04 2.09 2.48 1x9bA9 GLU 29 HB3 0.01 -0.08 0.01 -0.04 1.99 1.88 1x9bA9 GLU 29 HG2 -0.05 0.01 0.05 -0.04 2.34 2.32 1x9bA9 GLU 29 HG3 -0.03 -0.03 -0.02 -0.04 2.34 2.23 1x9bA9 ALA 30 H 0.01 0.42 -0.18 -0.55 8.40 8.10 1x9bA9 ALA 30 HA 0.01 0.02 0.41 -0.75 4.34 4.03 1x9bA9 ALA 30 HB3 0.00 0.02 0.12 -0.04 1.41 1.52 1x9bA9 LEU 31 H 0.05 0.75 -0.12 -0.55 8.37 8.50 1x9bA9 LEU 31 HA 0.00 -0.02 0.44 -0.75 4.35 4.02 1x9bA9 LEU 31 HB2 0.25 0.13 0.13 -0.04 1.64 2.11 1x9bA9 LEU 31 HB3 0.13 -0.07 0.01 -0.04 1.64 1.66 1x9bA9 LEU 31 HG 0.04 0.28 0.02 -0.04 1.64 1.94 1x9bA9 LEU 31 HD13 0.07 0.03 -0.08 -0.04 0.93 0.92 1x9bA9 LEU 31 HD23 0.01 -0.06 -0.01 -0.04 0.89 0.79 1x9bA9 ALA 32 H 0.20 0.70 -0.14 -0.55 8.40 8.61 1x9bA9 ALA 32 HA -0.04 -0.09 0.32 -0.75 4.34 3.78 1x9bA9 ALA 32 HB3 0.28 0.04 -0.05 -0.04 1.41 1.64 1x9bA9 VAL 33 H 0.05 0.48 -0.23 -0.55 8.24 7.99 1x9bA9 VAL 33 HA 0.03 -0.00 0.37 -0.75 4.13 3.78 1x9bA9 VAL 33 HB 0.01 0.12 0.11 -0.04 2.12 2.32 1x9bA9 VAL 33 HG13 0.01 -0.02 -0.07 -0.04 0.97 0.85 1x9bA9 VAL 33 HG23 0.03 0.09 0.06 -0.04 0.95 1.09 1x9bA9 ARG 34 H -0.02 0.38 -0.21 -0.55 8.46 8.05 1x9bA9 ARG 34 HA -0.03 0.02 0.41 -0.75 4.34 3.98 1x9bA9 ARG 34 HB2 -0.06 0.06 0.19 -0.04 1.90 2.05 1x9bA9 ARG 34 HB3 -0.06 -0.09 0.02 -0.04 1.80 1.63 1x9bA9 ARG 34 HG2 -0.02 -0.04 0.04 -0.04 1.67 1.61 1x9bA9 ARG 34 HG3 -0.02 0.23 0.10 -0.04 1.67 1.94 1x9bA9 ARG 34 HD2 -0.03 -0.07 0.01 -0.04 3.22 3.10 1x9bA9 ARG 34 HD3 -0.02 -0.03 -0.00 -0.04 3.22 3.14 1x9bA9 LEU 35 H -0.18 0.62 -0.11 -0.55 8.37 8.15 1x9bA9 LEU 35 HA -0.26 0.00 0.51 -0.75 4.35 3.85 1x9bA9 LEU 35 HB2 -0.90 0.05 0.14 -0.04 1.64 0.88 1x9bA9 LEU 35 HB3 -1.58 -0.10 -0.01 -0.04 1.64 -0.08 1x9bA9 LEU 35 HG -0.35 0.23 0.01 -0.04 1.64 1.48 1x9bA9 LEU 35 HD13 -0.83 -0.00 -0.20 -0.04 0.93 -0.14 1x9bA9 LEU 35 HD23 -0.30 -0.06 -0.06 -0.04 0.89 0.42 1x9bA9 GLY 36 H -0.02 0.62 0.09 -0.55 8.43 8.57 1x9bA9 GLY 36 HA2 0.05 0.15 0.28 -0.51 4.01 3.98 1x9bA9 GLY 36 HA3 0.18 0.02 0.57 -0.51 4.01 4.27 1x9bA9 LYS 37 H 0.05 0.21 0.18 -0.55 8.42 8.31 1x9bA9 LYS 37 HA 0.04 0.14 0.43 -0.75 4.32 4.18 1x9bA9 LYS 37 HB2 0.02 0.07 0.15 -0.04 1.87 2.07 1x9bA9 LYS 37 HB3 0.00 -0.02 0.13 -0.04 1.79 1.86 1x9bA9 LYS 37 HG2 0.01 0.04 0.01 -0.04 1.46 1.48 1x9bA9 LYS 37 HG3 0.01 -0.02 -0.10 -0.04 1.46 1.30 1x9bA9 LYS 37 HD2 0.03 -0.05 0.09 -0.04 1.69 1.72 1x9bA9 LYS 37 HD3 0.02 0.04 0.03 -0.04 1.68 1.73 1x9bA9 LYS 37 HE2 0.01 0.02 -0.00 -0.04 2.99 2.98 1x9bA9 LYS 37 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 1x9bA9 SER 38 H -0.04 0.13 -0.05 -0.55 8.46 7.95 1x9bA9 SER 38 HA -0.09 0.10 0.38 -0.75 4.49 4.13 1x9bA9 SER 38 HB2 -0.27 0.06 0.03 -0.04 3.95 3.73 1x9bA9 SER 38 HB3 -0.18 0.03 0.10 -0.04 3.93 3.84 1x9bA9 TYR 39 H -0.11 0.12 -0.35 -0.55 8.29 7.41 1x9bA9 TYR 39 HA -0.06 0.07 0.44 -0.75 4.56 4.25 1x9bA9 TYR 39 HB2 -0.26 0.25 0.13 -0.04 3.06 3.14 1x9bA9 TYR 39 HB3 -1.03 0.01 0.04 -0.04 2.98 1.96 1x9bA9 TYR 39 HD2 -0.54 0.02 -0.11 -0.04 7.15 6.49 1x9bA9 TYR 39 HE2 -0.14 0.06 -0.12 -0.04 6.85 6.61 1x9bA9 ARG 40 H 0.12 0.38 -0.18 -0.55 8.46 8.22 1x9bA9 ARG 40 HA 0.15 0.02 0.41 -0.75 4.34 4.16 1x9bA9 ARG 40 HB2 0.08 0.17 0.11 -0.04 1.90 2.21 1x9bA9 ARG 40 HB3 0.06 0.05 0.10 -0.04 1.80 1.96 1x9bA9 ARG 40 HG2 0.05 -0.01 -0.02 -0.04 1.67 1.65 1x9bA9 ARG 40 HG3 0.07 -0.03 -0.02 -0.04 1.67 1.64 1x9bA9 ARG 40 HD2 0.10 -0.05 -0.03 -0.04 3.22 3.20 1x9bA9 ARG 40 HD3 0.06 0.03 -0.15 -0.04 3.22 3.12 1x9bA9 ILE 41 H 0.05 0.55 -0.18 -0.55 8.25 8.12 1x9bA9 ILE 41 HA 0.06 0.04 0.50 -0.75 4.18 4.02 1x9bA9 ILE 41 HB 0.01 0.12 0.14 -0.04 1.89 2.11 1x9bA9 ILE 41 HG12 0.02 0.30 0.08 -0.04 1.49 1.85 1x9bA9 ILE 41 HG13 0.01 -0.05 -0.02 -0.04 1.21 1.11 1x9bA9 ILE 41 HG23 0.02 -0.01 -0.07 -0.04 0.93 0.83 1x9bA9 ILE 41 HD13 0.03 -0.01 -0.04 -0.04 0.88 0.82 1x9bA9 GLN 42 H 0.08 0.56 -0.05 -0.55 8.47 8.51 1x9bA9 GLN 42 HA 0.09 0.01 0.40 -0.75 4.36 4.10 1x9bA9 GLN 42 HB2 0.25 0.04 0.25 -0.04 2.15 2.65 1x9bA9 GLN 42 HB3 0.29 0.00 -0.03 -0.04 2.02 2.24 1x9bA9 GLN 42 HG2 0.07 -0.02 0.04 -0.04 2.40 2.44 1x9bA9 GLN 42 HG3 -0.01 0.14 0.05 -0.04 2.39 2.52 1x9bA9 GLN 42 HE21 0.16 0.03 -0.03 -0.04 6.97 7.09 1x9bA9 GLN 42 HE22 0.17 -0.02 -0.05 -0.04 7.69 7.75 1x9bA9 LEU 43 H 0.25 0.59 -0.26 -0.55 8.37 8.40 1x9bA9 LEU 43 HA 0.16 0.05 0.45 -0.75 4.35 4.25 1x9bA9 LEU 43 HB2 0.23 0.17 0.16 -0.04 1.64 2.16 1x9bA9 LEU 43 HB3 0.12 -0.00 -0.06 -0.04 1.64 1.66 1x9bA9 LEU 43 HG 0.09 0.01 -0.04 -0.04 1.64 1.66 1x9bA9 LEU 43 HD13 0.06 -0.04 -0.28 -0.04 0.93 0.63 1x9bA9 LEU 43 HD23 -0.06 -0.01 -0.03 -0.04 0.89 0.75 1x9bA9 ASP 44 H 0.12 0.46 -0.10 -0.55 8.40 8.34 1x9bA9 ASP 44 HA 0.11 0.01 0.44 -0.75 4.63 4.43 1x9bA9 ASP 44 HB2 0.07 0.09 0.19 -0.04 2.71 3.03 1x9bA9 ASP 44 HB3 0.07 0.09 0.15 -0.04 2.70 2.97 1x9bA9 GLN 45 H 0.09 0.67 -0.25 -0.55 8.47 8.44 1x9bA9 GLN 45 HA 0.04 -0.00 0.46 -0.75 4.36 4.10 1x9bA9 GLN 45 HB2 0.05 0.08 0.10 -0.04 2.15 2.34 1x9bA9 GLN 45 HB3 0.06 0.16 0.12 -0.04 2.02 2.33 1x9bA9 GLN 45 HG2 0.02 -0.04 0.07 -0.04 2.40 2.40 1x9bA9 GLN 45 HG3 0.02 -0.03 0.00 -0.04 2.39 2.34 1x9bA9 GLN 45 HE21 -0.01 -0.02 -0.00 -0.04 6.97 6.90 1x9bA9 GLN 45 HE22 -0.02 0.01 -0.02 -0.04 7.69 7.61 1x9bA9 ALA 46 H 0.13 0.49 -0.16 -0.55 8.40 8.31 1x9bA9 ALA 46 HA 0.03 0.01 0.47 -0.75 4.34 4.10 1x9bA9 ALA 46 HB3 0.29 0.04 0.14 -0.04 1.41 1.85 1x9bA9 LYS 47 H 0.20 0.51 -0.21 -0.55 8.42 8.37 1x9bA9 LYS 47 HA 0.18 -0.00 0.44 -0.75 4.32 4.19 1x9bA9 LYS 47 HB2 0.12 0.10 0.12 -0.04 1.87 2.17 1x9bA9 LYS 47 HB3 0.17 0.06 0.10 -0.04 1.79 2.08 1x9bA9 LYS 47 HG2 0.34 -0.04 0.01 -0.04 1.46 1.72 1x9bA9 LYS 47 HG3 0.17 0.04 0.17 -0.04 1.46 1.80 1x9bA9 LYS 47 HD2 0.10 -0.04 0.01 -0.04 1.69 1.72 1x9bA9 LYS 47 HD3 0.13 -0.00 -0.01 -0.04 1.68 1.76 1x9bA9 LYS 47 HE2 0.08 -0.02 -0.07 -0.04 2.99 2.94 1x9bA9 LYS 47 HE3 0.11 -0.01 -0.21 -0.04 2.99 2.83 1x9bA9 GLU 48 H 0.06 0.45 -0.17 -0.55 8.60 8.39 1x9bA9 GLU 48 HA 0.03 0.03 0.48 -0.75 4.29 4.08 1x9bA9 GLU 48 HB2 0.03 0.05 0.14 -0.04 2.09 2.27 1x9bA9 GLU 48 HB3 0.01 0.11 0.11 -0.04 1.99 2.18 1x9bA9 GLU 48 HG2 0.01 -0.03 0.06 -0.04 2.34 2.35 1x9bA9 GLU 48 HG3 0.01 -0.03 0.02 -0.04 2.34 2.29 1x9bA9 LYS 49 H -0.02 0.51 -0.14 -0.55 8.42 8.22 1x9bA9 LYS 49 HA -0.11 -0.01 0.41 -0.75 4.32 3.86 1x9bA9 LYS 49 HB2 -0.08 0.01 0.13 -0.04 1.87 1.89 1x9bA9 LYS 49 HB3 -0.13 0.16 0.24 -0.04 1.79 2.01 1x9bA9 LYS 49 HG2 -0.32 -0.02 0.03 -0.04 1.46 1.10 1x9bA9 LYS 49 HG3 -0.18 -0.06 0.03 -0.04 1.46 1.22 1x9bA9 LYS 49 HD2 -0.21 0.00 0.03 -0.04 1.69 1.47 1x9bA9 LYS 49 HD3 -0.75 0.03 -0.19 -0.04 1.68 0.72 1x9bA9 LYS 49 HE2 -0.17 -0.04 0.02 -0.04 2.99 2.76 1x9bA9 LYS 49 HE3 -0.28 0.04 0.01 -0.04 2.99 2.72 1x9bA9 TRP 50 H -0.02 0.44 -0.32 -0.55 7.97 7.52 1x9bA9 TRP 50 HA -0.17 0.11 0.68 -0.75 4.62 4.48 1x9bA9 TRP 50 HB2 -0.69 0.18 0.12 -0.04 3.23 2.80 1x9bA9 TRP 50 HB3 -0.33 -0.09 0.02 -0.04 3.23 2.79 1x9bA9 TRP 50 HD1 -1.07 0.00 -0.03 -0.04 7.22 6.08 1x9bA9 TRP 50 HE1 -0.10 0.49 -0.01 -0.04 10.20 10.54 1x9bA9 TRP 50 HE3 -0.10 0.05 0.13 -0.04 7.59 7.62 1x9bA9 TRP 50 HZ2 -0.03 0.02 0.05 -0.04 7.44 7.43 1x9bA9 TRP 50 HZ3 -0.05 -0.02 0.04 -0.04 7.13 7.06 1x9bA9 TRP 50 HH2 -0.03 -0.07 0.03 -0.04 7.19 7.08 1x9bA9 LYS 51 H 0.05 0.21 -0.51 -0.55 8.42 7.62 1x9bA9 LYS 51 HA 0.05 0.01 0.31 -0.75 4.32 3.94 1x9bA9 LYS 51 HB2 0.11 0.17 -0.08 -0.04 1.87 2.03 1x9bA9 LYS 51 HB3 0.05 -0.11 0.21 -0.04 1.79 1.91 1x9bA9 LYS 51 HG2 0.01 0.12 -0.20 -0.04 1.46 1.35 1x9bA9 LYS 51 HG3 0.02 -0.09 -0.03 -0.04 1.46 1.32 1x9bA9 LYS 51 HD2 0.02 -0.10 0.04 -0.04 1.69 1.60 1x9bA9 LYS 51 HD3 0.02 0.15 0.11 -0.04 1.68 1.92 1x9bA9 LYS 51 HE2 -0.02 0.09 0.02 -0.04 2.99 3.03 1x9bA9 LYS 51 HE3 -0.00 -0.08 0.01 -0.04 2.99 2.87 1x9bA9 VAL 52 H 0.09 0.51 -0.09 -0.55 8.24 8.20 1x9bA9 VAL 52 HA 0.05 0.10 0.75 -0.75 4.13 4.28 1x9bA9 VAL 52 HB 0.10 -0.01 -0.06 -0.04 2.12 2.11 1x9bA9 VAL 52 HG13 -0.01 0.02 -0.09 -0.04 0.97 0.85 1x9bA9 VAL 52 HG23 0.21 -0.00 0.07 -0.04 0.95 1.19 1x9bA9 LYS 53 H 0.04 0.16 0.06 -0.55 8.42 8.12 1x9bA9 LYS 53 HA 0.04 0.17 0.31 -0.75 4.32 4.08 1x9bA9 LYS 53 HB2 0.03 0.05 0.05 -0.04 1.87 1.96 1x9bA9 LYS 53 HB3 0.02 -0.01 0.07 -0.04 1.79 1.83 1x9bA9 LYS 53 HG2 0.02 -0.02 0.02 -0.04 1.46 1.45 1x9bA9 LYS 53 HG3 0.03 0.03 -0.00 -0.04 1.46 1.48 1x9bA9 LYS 53 HD2 0.02 0.03 -0.01 -0.04 1.69 1.69 1x9bA9 LYS 53 HD3 0.02 -0.02 0.01 -0.04 1.68 1.65 1x9bA9 LYS 53 HE2 0.02 -0.02 -0.00 -0.04 2.99 2.94 1x9bA9 LYS 53 HE3 0.02 0.01 -0.02 -0.04 2.99 2.97