============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 10 0.900 1.683 -7.740 6.151 -99.200 -91.000 TYR 17 0.840 19.794 -0.461 -3.176 -99.200 -91.000 PHE 23 1.000 -1.078 8.271 -1.986 -99.200 -91.000 TYR 24 0.840 -0.444 2.223 5.454 -99.200 -91.000 TYR 25 0.840 -8.232 0.002 3.472 -99.200 -91.000 PHE 35 1.000 3.618 1.692 0.959 -99.200 -91.000 TRP 37 1.040 8.837 0.066 -3.108 -99.200 -91.000 TRP6 37 1.020 10.878 0.300 -4.356 -99.200 -91.000 PHE 47 1.000 -3.754 -0.704 -3.750 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1denA11 GLN 1 HA 0.00 -0.02 0.19 -0.75 4.36 3.79 1denA11 GLN 1 HB2 0.00 -0.03 0.01 -0.04 2.15 2.10 1denA11 GLN 1 HB3 0.00 -0.04 0.05 -0.04 2.02 1.99 1denA11 GLN 1 HG2 -0.00 -0.02 0.03 -0.04 2.40 2.37 1denA11 GLN 1 HG3 -0.00 0.03 -0.13 -0.04 2.39 2.24 1denA11 GLN 1 HE21 0.00 0.00 0.01 -0.04 6.97 6.94 1denA11 GLN 1 HE22 0.00 -0.02 -0.00 -0.04 7.69 7.63 1denA11 PRO 2 HA -0.01 -0.02 0.39 -0.51 4.44 4.29 1denA11 PRO 2 HB2 -0.02 -0.01 0.13 -0.04 2.28 2.33 1denA11 PRO 2 HB3 -0.02 -0.01 0.11 -0.04 2.02 2.06 1denA11 PRO 2 HG2 -0.01 0.01 0.09 -0.04 2.03 2.07 1denA11 PRO 2 HG3 -0.01 -0.02 0.09 -0.04 2.03 2.04 1denA11 PRO 2 HD2 -0.01 0.09 0.19 -0.04 3.68 3.92 1denA11 PRO 2 HD3 -0.01 0.08 0.16 -0.04 3.65 3.84 1denA11 LEU 3 H -0.01 0.08 -0.11 -0.55 8.37 7.78 1denA11 LEU 3 HA -0.02 0.11 0.77 -0.75 4.35 4.46 1denA11 LEU 3 HB2 -0.01 0.04 0.07 -0.04 1.64 1.69 1denA11 LEU 3 HB3 -0.04 -0.02 -0.03 -0.04 1.64 1.50 1denA11 LEU 3 HG -0.01 0.00 -0.07 -0.04 1.64 1.52 1denA11 LEU 3 HD13 -0.02 -0.01 -0.01 -0.04 0.93 0.85 1denA11 LEU 3 HD23 0.00 -0.01 -0.13 -0.04 0.89 0.71 1denA11 ARG 4 H 0.01 0.33 0.23 -0.55 8.46 8.48 1denA11 ARG 4 HA 0.02 0.20 0.54 -0.75 4.34 4.35 1denA11 ARG 4 HB2 0.04 0.21 -0.22 -0.04 1.90 1.89 1denA11 ARG 4 HB3 0.06 -0.29 0.06 -0.04 1.80 1.59 1denA11 ARG 4 HG2 0.03 0.01 0.05 -0.04 1.67 1.73 1denA11 ARG 4 HG3 0.03 -0.18 0.17 -0.04 1.67 1.64 1denA11 ARG 4 HD2 0.02 0.23 -0.02 -0.04 3.22 3.41 1denA11 ARG 4 HD3 0.02 -0.06 0.05 -0.04 3.22 3.19 1denA11 LYS 5 H 0.03 0.22 0.18 -0.55 8.42 8.31 1denA11 LYS 5 HA 0.04 0.19 0.58 -0.75 4.32 4.38 1denA11 LYS 5 HB2 0.02 0.02 0.08 -0.04 1.87 1.95 1denA11 LYS 5 HB3 0.02 0.04 0.07 -0.04 1.79 1.88 1denA11 LYS 5 HG2 0.02 0.05 -0.01 -0.04 1.46 1.49 1denA11 LYS 5 HG3 0.02 0.00 0.04 -0.04 1.46 1.48 1denA11 LYS 5 HD2 0.02 0.00 0.02 -0.04 1.69 1.69 1denA11 LYS 5 HD3 0.02 0.01 0.01 -0.04 1.68 1.67 1denA11 LYS 5 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 1denA11 LYS 5 HE3 0.01 0.03 -0.00 -0.04 2.99 2.99 1denA11 LEU 6 H 0.06 0.10 -0.10 -0.55 8.37 7.88 1denA11 LEU 6 HA 0.04 0.07 0.42 -0.75 4.35 4.13 1denA11 LEU 6 HB2 0.07 0.03 0.10 -0.04 1.64 1.79 1denA11 LEU 6 HB3 0.19 0.08 -0.08 -0.04 1.64 1.79 1denA11 LEU 6 HG -0.05 0.10 0.03 -0.04 1.64 1.67 1denA11 LEU 6 HD13 -0.12 0.01 0.11 -0.04 0.93 0.89 1denA11 LEU 6 HD23 -0.02 0.03 0.04 -0.04 0.89 0.90 1denA11 CYS 7 H 0.11 0.17 -0.73 -0.55 8.50 7.50 1denA11 CYS 7 HA 0.25 0.07 0.53 -0.75 4.58 4.67 1denA11 CYS 7 HB2 0.06 0.24 0.01 -0.04 2.97 3.24 1denA11 CYS 7 HB3 0.10 0.03 0.12 -0.04 2.97 3.17 1denA11 ILE 8 H 0.09 0.39 -0.30 -0.55 8.25 7.89 1denA11 ILE 8 HA 0.10 0.12 0.70 -0.75 4.18 4.35 1denA11 ILE 8 HB 0.06 -0.01 0.18 -0.04 1.89 2.09 1denA11 ILE 8 HG12 0.05 0.01 0.00 -0.04 1.49 1.51 1denA11 ILE 8 HG13 0.06 -0.07 0.07 -0.04 1.21 1.23 1denA11 ILE 8 HG23 0.09 0.01 -0.13 -0.04 0.93 0.86 1denA11 ILE 8 HD13 0.04 0.01 -0.09 -0.04 0.88 0.80 1denA11 LEU 9 H 0.04 0.14 -0.07 -0.55 8.37 7.93 1denA11 LEU 9 HA -0.07 0.16 0.69 -0.75 4.35 4.38 1denA11 LEU 9 HB2 -0.05 -0.03 0.12 -0.04 1.64 1.64 1denA11 LEU 9 HB3 -0.16 -0.06 0.21 -0.04 1.64 1.59 1denA11 LEU 9 HG 0.00 0.12 -0.08 -0.04 1.64 1.64 1denA11 LEU 9 HD13 -0.01 -0.04 -0.08 -0.04 0.93 0.76 1denA11 LEU 9 HD23 -0.02 0.01 0.01 -0.04 0.89 0.85 1denA11 HIS 10 H 0.08 0.03 -0.56 -0.55 8.41 7.41 1denA11 HIS 10 HA 0.10 0.01 0.21 -0.75 4.63 4.19 1denA11 HIS 10 HB2 0.04 -0.02 0.08 -0.04 3.26 3.32 1denA11 HIS 10 HB3 0.04 0.02 -0.07 -0.04 3.20 3.16 1denA11 HIS 10 HD2 0.04 0.14 -0.38 -0.04 6.97 6.73 1denA11 HIS 10 HE1 0.02 -0.04 -0.05 -0.04 7.75 7.64 1denA11 ARG 11 H 0.18 0.07 0.08 -0.55 8.46 8.24 1denA11 ARG 11 HA 0.08 0.27 0.57 -0.75 4.34 4.51 1denA11 ARG 11 HB2 -0.28 0.06 -0.03 -0.04 1.90 1.61 1denA11 ARG 11 HB3 -0.03 -0.04 0.05 -0.04 1.80 1.73 1denA11 ARG 11 HG2 0.05 -0.01 -0.14 -0.04 1.67 1.53 1denA11 ARG 11 HG3 -0.56 -0.01 -0.06 -0.04 1.67 1.00 1denA11 ARG 11 HD2 -0.19 0.00 0.04 -0.04 3.22 3.03 1denA11 ARG 11 HD3 0.02 -0.03 0.14 -0.04 3.22 3.32 1denA11 ASN 12 H 0.25 0.51 0.01 -0.55 8.53 8.75 1denA11 ASN 12 HA 0.15 0.10 0.72 -0.75 4.76 4.97 1denA11 ASN 12 HB2 0.11 0.18 -0.20 -0.04 2.88 2.93 1denA11 ASN 12 HB3 0.09 -0.27 0.01 -0.04 2.79 2.58 1denA11 ASN 12 HD21 0.05 0.18 -0.03 -0.04 7.03 7.19 1denA11 ASN 12 HD22 0.18 -0.05 0.03 -0.04 7.74 7.86 1denA11 PRO 13 HA -0.03 0.13 0.40 -0.51 4.44 4.43 1denA11 PRO 13 HB2 -0.15 -0.05 0.02 -0.04 2.28 2.06 1denA11 PRO 13 HB3 -0.21 0.16 0.02 -0.04 2.02 1.94 1denA11 PRO 13 HG2 -0.03 -0.05 0.01 -0.04 2.03 1.93 1denA11 PRO 13 HG3 0.03 0.08 -0.02 -0.04 2.03 2.08 1denA11 PRO 13 HD2 0.11 0.23 -0.01 -0.04 3.68 3.96 1denA11 PRO 13 HD3 0.33 0.10 -0.28 -0.04 3.65 3.75 1denA11 GLY 14 H -0.06 0.06 -0.32 -0.55 8.43 7.56 1denA11 GLY 14 HA2 -0.10 -0.06 0.15 -0.51 4.01 3.49 1denA11 GLY 14 HA3 -0.19 0.19 -0.50 -0.51 4.01 3.01 1denA11 ARG 15 H -0.12 0.05 -0.02 -0.55 8.46 7.81 1denA11 ARG 15 HA -0.17 -0.01 0.24 -0.75 4.34 3.64 1denA11 ARG 15 HB2 -0.10 -0.00 0.14 -0.04 1.90 1.90 1denA11 ARG 15 HB3 -0.12 0.05 -0.00 -0.04 1.80 1.69 1denA11 ARG 15 HG2 -0.08 0.02 0.01 -0.04 1.67 1.59 1denA11 ARG 15 HG3 -0.09 0.02 -0.01 -0.04 1.67 1.54 1denA11 ARG 15 HD2 -0.07 0.03 -0.02 -0.04 3.22 3.12 1denA11 ARG 15 HD3 -0.10 -0.09 -0.11 -0.04 3.22 2.88 1denA11 CYS 16 H -0.24 0.30 0.25 -0.55 8.50 8.26 1denA11 CYS 16 HA -0.27 0.07 0.62 -0.75 4.58 4.24 1denA11 CYS 16 HB2 -0.22 0.28 -0.27 -0.04 2.97 2.72 1denA11 CYS 16 HB3 -0.25 -0.13 0.24 -0.04 2.97 2.79 1denA11 TYR 17 H -0.23 0.55 0.34 -0.55 8.29 8.39 1denA11 TYR 17 HA -0.05 0.04 0.52 -0.75 4.56 4.31 1denA11 TYR 17 HB2 -0.07 -0.07 0.03 -0.04 3.06 2.91 1denA11 TYR 17 HB3 0.04 0.02 0.01 -0.04 2.98 3.00 1denA11 TYR 17 HD2 -0.02 -0.06 -0.04 -0.04 7.15 6.99 1denA11 TYR 17 HE2 -0.01 -0.04 0.02 -0.04 6.85 6.78 1denA11 GLN 18 H 0.01 0.08 0.08 -0.55 8.47 8.10 1denA11 GLN 18 HA 0.07 0.13 0.58 -0.75 4.36 4.38 1denA11 GLN 18 HB2 -0.04 -0.04 0.11 -0.04 2.15 2.14 1denA11 GLN 18 HB3 0.02 -0.01 0.14 -0.04 2.02 2.14 1denA11 GLN 18 HG2 0.04 0.00 -0.24 -0.04 2.40 2.16 1denA11 GLN 18 HG3 0.02 0.08 -0.29 -0.04 2.39 2.16 1denA11 GLN 18 HE21 -0.06 -0.02 -0.15 -0.04 6.97 6.70 1denA11 GLN 18 HE22 -0.03 -0.01 -0.08 -0.04 7.69 7.53 1denA11 LYS 19 H 0.49 0.22 0.29 -0.55 8.42 8.87 1denA11 LYS 19 HA 0.12 0.08 0.59 -0.75 4.32 4.36 1denA11 LYS 19 HB2 0.22 0.04 -0.54 -0.04 1.87 1.56 1denA11 LYS 19 HB3 0.36 0.04 -0.10 -0.04 1.79 2.05 1denA11 LYS 19 HG2 0.09 -0.02 -0.04 -0.04 1.46 1.45 1denA11 LYS 19 HG3 0.04 -0.02 0.03 -0.04 1.46 1.47 1denA11 LYS 19 HD2 0.05 -0.02 0.16 -0.04 1.69 1.84 1denA11 LYS 19 HD3 0.08 0.07 0.07 -0.04 1.68 1.86 1denA11 LYS 19 HE2 0.02 -0.02 0.04 -0.04 2.99 2.99 1denA11 LYS 19 HE3 0.02 -0.02 0.04 -0.04 2.99 2.99 1denA11 ILE 20 H 0.35 0.15 0.17 -0.55 8.25 8.37 1denA11 ILE 20 HA -0.15 0.25 0.86 -0.75 4.18 4.39 1denA11 ILE 20 HB -1.25 -0.05 0.20 -0.04 1.89 0.75 1denA11 ILE 20 HG12 -0.54 -0.09 -0.27 -0.04 1.49 0.55 1denA11 ILE 20 HG13 -1.82 0.01 -0.03 -0.04 1.21 -0.67 1denA11 ILE 20 HG23 -0.49 0.00 -0.00 -0.04 0.93 0.39 1denA11 ILE 20 HD13 -0.29 0.04 -0.07 -0.04 0.88 0.52 1denA11 PRO 21 HA -0.04 -0.13 0.59 -0.51 4.44 4.35 1denA11 PRO 21 HB2 -0.03 0.08 -0.02 -0.04 2.28 2.28 1denA11 PRO 21 HB3 -0.02 -0.06 0.07 -0.04 2.02 1.96 1denA11 PRO 21 HG2 -0.01 0.05 0.09 -0.04 2.03 2.12 1denA11 PRO 21 HG3 -0.00 0.03 0.01 -0.04 2.03 2.03 1denA11 PRO 21 HD2 -0.02 0.26 0.07 -0.04 3.68 3.95 1denA11 PRO 21 HD3 0.02 0.02 -0.22 -0.04 3.65 3.43 1denA11 ALA 22 H 0.01 0.43 0.37 -0.55 8.40 8.67 1denA11 ALA 22 HA 0.24 0.13 0.66 -0.75 4.34 4.62 1denA11 ALA 22 HB3 0.28 0.04 -0.01 -0.04 1.41 1.67 1denA11 PHE 23 H 0.64 0.47 0.32 -0.55 8.34 9.22 1denA11 PHE 23 HA 0.36 0.00 0.96 -0.75 4.62 5.19 1denA11 PHE 23 HB2 0.17 -0.03 -0.20 -0.04 3.15 3.05 1denA11 PHE 23 HB3 0.11 0.06 -0.13 -0.04 3.06 3.06 1denA11 PHE 23 HD2 0.10 0.12 -0.32 -0.04 7.28 7.14 1denA11 PHE 23 HE2 0.06 0.06 -0.01 -0.04 7.38 7.45 1denA11 PHE 23 HZ 0.05 -0.01 -0.01 -0.04 7.32 7.31 1denA11 TYR 24 H 0.26 0.82 0.29 -0.55 8.29 9.11 1denA11 TYR 24 HA -0.07 0.27 0.74 -0.75 4.56 4.75 1denA11 TYR 24 HB2 -0.41 0.07 0.07 -0.04 3.06 2.75 1denA11 TYR 24 HB3 -1.25 -0.03 -0.21 -0.04 2.98 1.44 1denA11 TYR 24 HD2 0.01 0.05 -0.24 -0.04 7.15 6.93 1denA11 TYR 24 HE2 0.03 0.01 -0.08 -0.04 6.85 6.77 1denA11 TYR 25 H 0.17 0.23 0.10 -0.55 8.29 8.23 1denA11 TYR 25 HA -0.24 0.01 0.31 -0.75 4.56 3.87 1denA11 TYR 25 HB2 -0.13 -0.04 -0.01 -0.04 3.06 2.84 1denA11 TYR 25 HB3 -0.03 0.05 0.15 -0.04 2.98 3.11 1denA11 TYR 25 HD2 -0.09 0.08 -0.13 -0.04 7.15 6.96 1denA11 TYR 25 HE2 -0.06 0.00 -0.16 -0.04 6.85 6.59 1denA11 ASN 26 H -0.26 0.55 0.39 -0.55 8.53 8.67 1denA11 ASN 26 HA -0.44 0.12 0.59 -0.75 4.76 4.27 1denA11 ASN 26 HB2 -0.43 0.03 0.22 -0.04 2.88 2.66 1denA11 ASN 26 HB3 -0.16 -0.05 0.34 -0.04 2.79 2.88 1denA11 ASN 26 HD21 0.01 0.00 0.06 -0.04 7.03 7.06 1denA11 ASN 26 HD22 0.07 0.05 0.01 -0.04 7.74 7.83 1denA11 GLN 27 H -0.23 0.35 0.12 -0.55 8.47 8.17 1denA11 GLN 27 HA -0.48 0.15 0.42 -0.75 4.36 3.69 1denA11 GLN 27 HB2 -0.14 -0.02 0.17 -0.04 2.15 2.12 1denA11 GLN 27 HB3 -0.22 0.05 0.15 -0.04 2.02 1.97 1denA11 GLN 27 HG2 -1.29 -0.02 -0.13 -0.04 2.40 0.93 1denA11 GLN 27 HG3 -0.44 0.12 -0.02 -0.04 2.39 2.00 1denA11 GLN 27 HE21 0.01 -0.08 0.06 -0.04 6.97 6.92 1denA11 GLN 27 HE22 0.05 -0.03 0.13 -0.04 7.69 7.80 1denA11 LYS 28 H -0.14 0.06 -0.71 -0.55 8.42 7.08 1denA11 LYS 28 HA -0.04 0.17 0.64 -0.75 4.32 4.33 1denA11 LYS 28 HB2 -0.01 -0.06 -0.04 -0.04 1.87 1.71 1denA11 LYS 28 HB3 -0.01 0.03 0.03 -0.04 1.79 1.81 1denA11 LYS 28 HG2 -0.00 0.12 -0.11 -0.04 1.46 1.43 1denA11 LYS 28 HG3 0.00 -0.15 -0.39 -0.04 1.46 0.88 1denA11 LYS 28 HD2 0.06 -0.03 -0.05 -0.04 1.69 1.63 1denA11 LYS 28 HD3 0.02 0.03 -0.03 -0.04 1.68 1.66 1denA11 LYS 28 HE2 0.05 0.00 -0.03 -0.04 2.99 2.98 1denA11 LYS 28 HE3 0.04 0.04 -0.04 -0.04 2.99 2.98 1denA11 LYS 29 H -0.09 -0.08 0.04 -0.55 8.42 7.74 1denA11 LYS 29 HA -0.02 0.13 0.56 -0.75 4.32 4.24 1denA11 LYS 29 HB2 -0.02 0.01 0.09 -0.04 1.87 1.90 1denA11 LYS 29 HB3 -0.05 0.05 0.32 -0.04 1.79 2.06 1denA11 LYS 29 HG2 -0.00 0.11 0.03 -0.04 1.46 1.57 1denA11 LYS 29 HG3 0.00 0.04 0.03 -0.04 1.46 1.49 1denA11 LYS 29 HD2 0.00 -0.13 0.06 -0.04 1.69 1.57 1denA11 LYS 29 HD3 0.01 0.07 -0.08 -0.04 1.68 1.64 1denA11 LYS 29 HE2 0.02 0.01 -0.09 -0.04 2.99 2.89 1denA11 LYS 29 HE3 0.01 0.03 -0.01 -0.04 2.99 2.98 1denA11 LYS 30 H -0.01 0.01 0.22 -0.55 8.42 8.09 1denA11 LYS 30 HA 0.09 0.12 0.44 -0.75 4.32 4.22 1denA11 LYS 30 HB2 0.05 0.00 0.16 -0.04 1.87 2.04 1denA11 LYS 30 HB3 0.02 0.25 0.02 -0.04 1.79 2.04 1denA11 LYS 30 HG2 0.01 -0.15 -0.50 -0.04 1.46 0.78 1denA11 LYS 30 HG3 0.02 -0.02 -0.13 -0.04 1.46 1.29 1denA11 LYS 30 HD2 0.01 0.07 -0.08 -0.04 1.69 1.65 1denA11 LYS 30 HD3 0.01 -0.03 -0.07 -0.04 1.68 1.55 1denA11 LYS 30 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.92 1denA11 LYS 30 HE3 0.01 0.03 0.02 -0.04 2.99 3.01 1denA11 GLN 31 H 0.10 0.27 0.27 -0.55 8.47 8.57 1denA11 GLN 31 HA 0.03 0.12 0.45 -0.75 4.36 4.21 1denA11 GLN 31 HB2 0.02 0.09 -0.36 -0.04 2.15 1.86 1denA11 GLN 31 HB3 0.03 -0.00 -0.13 -0.04 2.02 1.87 1denA11 GLN 31 HG2 -0.02 -0.15 0.15 -0.04 2.40 2.35 1denA11 GLN 31 HG3 -0.02 0.11 0.16 -0.04 2.39 2.59 1denA11 GLN 31 HE21 -0.03 -0.02 0.02 -0.04 6.97 6.90 1denA11 GLN 31 HE22 -0.00 -0.00 0.00 -0.04 7.69 7.64 1denA11 CYS 32 H -0.02 0.18 0.14 -0.55 8.50 8.25 1denA11 CYS 32 HA -0.01 0.11 0.62 -0.75 4.58 4.54 1denA11 CYS 32 HB2 -0.11 -0.05 0.07 -0.04 2.97 2.83 1denA11 CYS 32 HB3 0.06 -0.05 0.05 -0.04 2.97 2.99 1denA11 GLU 33 H -0.20 0.53 0.47 -0.55 8.60 8.86 1denA11 GLU 33 HA 0.10 0.13 0.76 -0.75 4.29 4.53 1denA11 GLU 33 HB2 -0.01 -0.02 0.14 -0.04 2.09 2.16 1denA11 GLU 33 HB3 -0.15 0.03 0.13 -0.04 1.99 1.96 1denA11 GLU 33 HG2 0.19 -0.01 0.05 -0.04 2.34 2.52 1denA11 GLU 33 HG3 0.26 0.29 -0.00 -0.04 2.34 2.84 1denA11 GLY 34 H 0.07 0.11 0.20 -0.55 8.43 8.26 1denA11 GLY 34 HA2 -0.33 0.16 0.72 -0.51 4.01 4.05 1denA11 GLY 34 HA3 -0.28 0.05 0.36 -0.51 4.01 3.62 1denA11 PHE 35 H 0.31 0.66 0.06 -0.55 8.34 8.81 1denA11 PHE 35 HA 0.03 0.11 0.67 -0.75 4.62 4.69 1denA11 PHE 35 HB2 -0.07 0.02 -0.06 -0.04 3.15 3.00 1denA11 PHE 35 HB3 0.26 -0.02 -0.39 -0.04 3.06 2.87 1denA11 PHE 35 HD2 0.07 -0.05 -0.31 -0.04 7.28 6.94 1denA11 PHE 35 HE2 0.15 -0.07 -0.16 -0.04 7.38 7.26 1denA11 PHE 35 HZ 0.21 0.02 -0.19 -0.04 7.32 7.32 1denA11 THR 36 H -0.02 0.17 0.04 -0.55 8.28 7.92 1denA11 THR 36 HA -0.09 0.03 0.66 -0.75 4.39 4.24 1denA11 THR 36 HB -0.04 -0.01 -0.00 -0.04 4.32 4.23 1denA11 THR 36 HG23 0.01 0.04 -0.21 -0.04 1.22 1.01 1denA11 TRP 37 H -0.01 0.18 -0.16 -0.55 7.97 7.43 1denA11 TRP 37 HA -0.50 0.04 0.48 -0.75 4.62 3.89 1denA11 TRP 37 HB2 -0.29 0.12 0.14 -0.04 3.23 3.16 1denA11 TRP 37 HB3 -0.15 -0.22 0.22 -0.04 3.23 3.04 1denA11 TRP 37 HD1 -0.04 -0.04 0.04 -0.04 7.22 7.14 1denA11 TRP 37 HE1 0.01 0.00 0.05 -0.04 10.20 10.22 1denA11 TRP 37 HE3 -0.03 -0.48 0.10 -0.04 7.59 7.13 1denA11 TRP 37 HZ2 0.01 -0.00 -0.04 -0.04 7.44 7.36 1denA11 TRP 37 HZ3 0.02 0.06 -0.01 -0.04 7.13 7.16 1denA11 TRP 37 HH2 0.01 -0.01 -0.03 -0.04 7.19 7.12 1denA11 SER 38 H -0.27 0.11 0.05 -0.55 8.46 7.80 1denA11 SER 38 HA -0.11 -0.02 0.39 -0.75 4.49 4.00 1denA11 SER 38 HB2 -0.22 -0.05 -0.87 -0.04 3.95 2.78 1denA11 SER 38 HB3 -0.16 -0.11 -0.17 -0.04 3.93 3.44 1denA11 GLY 39 H -1.54 0.12 -0.20 -0.55 8.43 6.26 1denA11 GLY 39 HA2 -2.84 -0.00 0.24 -0.51 4.01 0.91 1denA11 GLY 39 HA3 -0.76 -0.17 0.83 -0.51 4.01 3.40 1denA11 CYS 40 H -0.39 0.03 0.07 -0.55 8.50 7.66 1denA11 CYS 40 HA -0.15 0.05 0.47 -0.75 4.58 4.19 1denA11 CYS 40 HB2 -0.11 0.02 0.04 -0.04 2.97 2.88 1denA11 CYS 40 HB3 -0.06 0.03 0.04 -0.04 2.97 2.94 1denA11 GLY 41 H -0.06 0.23 0.13 -0.55 8.43 8.18 1denA11 GLY 41 HA2 -0.06 0.07 0.58 -0.51 4.01 4.09 1denA11 GLY 41 HA3 -0.05 -0.02 0.05 -0.51 4.01 3.48 1denA11 GLY 42 H 0.03 -0.01 0.03 -0.55 8.43 7.93 1denA11 GLY 42 HA2 0.02 0.08 0.38 -0.51 4.01 3.98 1denA11 GLY 42 HA3 0.05 -0.07 0.37 -0.51 4.01 3.85 1denA11 ASN 43 H 0.00 0.06 0.05 -0.55 8.53 8.09 1denA11 ASN 43 HA -0.01 0.11 0.52 -0.75 4.76 4.63 1denA11 ASN 43 HB2 -0.18 0.22 0.21 -0.04 2.88 3.09 1denA11 ASN 43 HB3 -0.07 -0.06 0.17 -0.04 2.79 2.78 1denA11 ASN 43 HD21 -0.02 0.01 0.00 -0.04 7.03 6.98 1denA11 ASN 43 HD22 -0.01 -0.00 -0.01 -0.04 7.74 7.68 1denA11 SER 44 H -0.04 0.16 0.02 -0.55 8.46 8.07 1denA11 SER 44 HA 0.09 0.22 0.64 -0.75 4.49 4.69 1denA11 SER 44 HB2 -0.02 -0.05 0.12 -0.04 3.95 3.95 1denA11 SER 44 HB3 -0.05 -0.07 0.17 -0.04 3.93 3.94 1denA11 ASN 45 H -0.04 0.13 0.17 -0.55 8.53 8.25 1denA11 ASN 45 HA 0.06 0.07 0.28 -0.75 4.76 4.41 1denA11 ASN 45 HB2 0.10 0.07 -0.10 -0.04 2.88 2.90 1denA11 ASN 45 HB3 0.08 0.15 -0.31 -0.04 2.79 2.67 1denA11 ASN 45 HD21 0.22 -0.07 -0.25 -0.04 7.03 6.89 1denA11 ASN 45 HD22 0.27 0.03 0.06 -0.04 7.74 8.06 1denA11 ARG 46 H -0.14 0.02 -0.24 -0.55 8.46 7.55 1denA11 ARG 46 HA 0.23 0.20 0.60 -0.75 4.34 4.61 1denA11 ARG 46 HB2 0.28 0.07 -0.09 -0.04 1.90 2.12 1denA11 ARG 46 HB3 -0.00 -0.05 0.10 -0.04 1.80 1.81 1denA11 ARG 46 HG2 0.09 -0.05 -0.19 -0.04 1.67 1.49 1denA11 ARG 46 HG3 0.40 0.03 -0.04 -0.04 1.67 2.01 1denA11 ARG 46 HD2 0.26 0.07 -0.01 -0.04 3.22 3.50 1denA11 ARG 46 HD3 0.02 -0.04 -0.02 -0.04 3.22 3.14 1denA11 PHE 47 H 0.30 0.74 0.24 -0.55 8.34 9.07 1denA11 PHE 47 HA 0.05 0.09 0.77 -0.75 4.62 4.77 1denA11 PHE 47 HB2 0.06 0.06 -0.17 -0.04 3.15 3.05 1denA11 PHE 47 HB3 -0.03 -0.02 -0.18 -0.04 3.06 2.80 1denA11 PHE 47 HD2 -0.01 0.00 -0.28 -0.04 7.28 6.95 1denA11 PHE 47 HE2 -0.01 0.04 -0.12 -0.04 7.38 7.25 1denA11 PHE 47 HZ -0.02 -0.05 -0.12 -0.04 7.32 7.08 1denA11 LYS 48 H 0.14 0.16 0.10 -0.55 8.42 8.26 1denA11 LYS 48 HA 0.19 0.13 0.44 -0.75 4.32 4.34 1denA11 LYS 48 HB2 0.05 -0.10 0.15 -0.04 1.87 1.93 1denA11 LYS 48 HB3 0.05 0.05 0.00 -0.04 1.79 1.85 1denA11 LYS 48 HG2 0.03 0.08 0.01 -0.04 1.46 1.54 1denA11 LYS 48 HG3 0.03 -0.01 0.04 -0.04 1.46 1.48 1denA11 LYS 48 HD2 0.00 0.02 0.01 -0.04 1.69 1.68 1denA11 LYS 48 HD3 -0.02 0.05 0.00 -0.04 1.68 1.67 1denA11 LYS 48 HE2 0.01 -0.06 0.03 -0.04 2.99 2.93 1denA11 LYS 48 HE3 -0.00 0.03 0.01 -0.04 2.99 2.99 1denA11 THR 49 H -0.03 0.06 0.03 -0.55 8.28 7.79 1denA11 THR 49 HA -0.65 0.30 0.77 -0.75 4.39 4.05 1denA11 THR 49 HB -0.20 0.05 0.14 -0.04 4.32 4.27 1denA11 THR 49 HG23 -0.04 0.07 -0.12 -0.04 1.22 1.09 1denA11 ILE 50 H -0.68 0.29 0.11 -0.55 8.25 7.43 1denA11 ILE 50 HA -0.35 0.09 0.38 -0.75 4.18 3.55 1denA11 ILE 50 HB -0.36 0.11 0.12 -0.04 1.89 1.72 1denA11 ILE 50 HG12 -0.09 0.01 0.05 -0.04 1.49 1.42 1denA11 ILE 50 HG13 -0.06 -0.14 0.21 -0.04 1.21 1.18 1denA11 ILE 50 HG23 -0.13 0.01 0.01 -0.04 0.93 0.78 1denA11 ILE 50 HD13 0.08 0.03 0.06 -0.04 0.88 1.00 1denA11 GLU 51 H -0.21 -0.02 -0.43 -0.55 8.60 7.39 1denA11 GLU 51 HA -0.14 0.23 0.51 -0.75 4.29 4.14 1denA11 GLU 51 HB2 -0.10 -0.06 0.06 -0.04 2.09 1.95 1denA11 GLU 51 HB3 -0.08 0.12 -0.01 -0.04 1.99 1.97 1denA11 GLU 51 HG2 -0.09 0.06 -0.04 -0.04 2.34 2.23 1denA11 GLU 51 HG3 -0.11 -0.09 0.04 -0.04 2.34 2.14 1denA11 GLU 52 H -0.13 -0.03 -0.10 -0.55 8.60 7.80 1denA11 GLU 52 HA -0.06 0.13 0.39 -0.75 4.29 3.99 1denA11 GLU 52 HB2 -0.05 -0.06 0.12 -0.04 2.09 2.06 1denA11 GLU 52 HB3 0.10 0.05 0.01 -0.04 1.99 2.11 1denA11 GLU 52 HG2 -0.04 -0.04 0.04 -0.04 2.34 2.26 1denA11 GLU 52 HG3 -0.00 0.01 0.05 -0.04 2.34 2.36 1denA11 CYS 53 H -0.26 0.18 -0.55 -0.55 8.50 7.33 1denA11 CYS 53 HA -1.74 0.10 0.45 -0.75 4.58 2.64 1denA11 CYS 53 HB2 -0.26 0.15 -0.04 -0.04 2.97 2.78 1denA11 CYS 53 HB3 -0.34 0.07 0.05 -0.04 2.97 2.72 1denA11 ARG 54 H -0.31 0.45 -0.14 -0.55 8.46 7.90 1denA11 ARG 54 HA -0.40 -0.06 0.31 -0.75 4.34 3.45 1denA11 ARG 54 HB2 -0.17 0.14 0.19 -0.04 1.90 2.02 1denA11 ARG 54 HB3 -0.17 -0.01 0.05 -0.04 1.80 1.63 1denA11 ARG 54 HG2 -0.23 -0.06 0.02 -0.04 1.67 1.36 1denA11 ARG 54 HG3 -0.18 0.07 0.17 -0.04 1.67 1.68 1denA11 ARG 54 HD2 -0.10 0.03 0.01 -0.04 3.22 3.12 1denA11 ARG 54 HD3 -0.08 0.04 0.07 -0.04 3.22 3.22 1denA11 ARG 55 H -0.23 0.33 -0.54 -0.55 8.46 7.47 1denA11 ARG 55 HA -0.11 -0.16 0.46 -0.75 4.34 3.77 1denA11 ARG 55 HB2 -0.11 0.13 0.07 -0.04 1.90 1.95 1denA11 ARG 55 HB3 -0.06 0.05 -0.06 -0.04 1.80 1.68 1denA11 ARG 55 HG2 -0.09 0.18 -0.07 -0.04 1.67 1.65 1denA11 ARG 55 HG3 -0.07 -0.12 -0.13 -0.04 1.67 1.31 1denA11 ARG 55 HD2 -0.05 -0.03 -0.05 -0.04 3.22 3.05 1denA11 ARG 55 HD3 -0.04 0.04 -0.02 -0.04 3.22 3.16 1denA11 THR 56 H -0.27 0.27 -0.23 -0.55 8.28 7.51 1denA11 THR 56 HA -0.06 0.35 0.73 -0.75 4.39 4.65 1denA11 THR 56 HB -0.11 0.02 0.09 -0.04 4.32 4.28 1denA11 THR 56 HG23 0.09 0.00 0.00 -0.04 1.22 1.28 1denA11 CYS 57 H -0.41 0.43 0.12 -0.55 8.50 8.09 1denA11 CYS 57 HA -0.25 0.14 0.62 -0.75 4.58 4.33 1denA11 CYS 57 HB2 -0.81 -0.03 -0.16 -0.04 2.97 1.93 1denA11 CYS 57 HB3 -1.54 0.02 -0.04 -0.04 2.97 1.37 1denA11 ILE 58 H -0.29 0.06 -0.12 -0.55 8.25 7.36 1denA11 ILE 58 HA -0.13 0.18 0.72 -0.75 4.18 4.19 1denA11 ILE 58 HB -0.18 0.06 0.04 -0.04 1.89 1.77 1denA11 ILE 58 HG12 -0.43 0.18 -0.58 -0.04 1.49 0.62 1denA11 ILE 58 HG13 -0.46 -0.18 -0.23 -0.04 1.21 0.29 1denA11 ILE 58 HG23 -0.07 0.01 -0.01 -0.04 0.93 0.83 1denA11 ILE 58 HD13 -0.06 -0.03 -0.17 -0.04 0.88 0.58 1denA11 ARG 59 H -0.15 -0.03 -0.18 -0.55 8.46 7.55 1denA11 ARG 59 HA -0.08 0.21 0.29 -0.75 4.34 4.00 1denA11 ARG 59 HB2 -0.05 -0.04 -0.20 -0.04 1.90 1.58 1denA11 ARG 59 HB3 -0.05 0.11 0.25 -0.04 1.80 2.07 1denA11 ARG 59 HG2 -0.04 -0.03 0.00 -0.04 1.67 1.56 1denA11 ARG 59 HG3 -0.04 0.00 0.02 -0.04 1.67 1.62 1denA11 ARG 59 HD2 -0.02 0.00 0.01 -0.04 3.22 3.16 1denA11 ARG 59 HD3 -0.03 -0.01 0.05 -0.04 3.22 3.20 1denA11 LYS 60 H -0.10 0.23 -0.05 -0.55 8.42 7.94 1denA11 LYS 60 HA -0.06 0.14 0.27 -0.75 4.32 3.92 1denA11 LYS 60 HB2 -0.06 0.22 -0.30 -0.04 1.87 1.69 1denA11 LYS 60 HB3 -0.09 -0.05 -0.21 -0.04 1.79 1.40 1denA11 LYS 60 HG2 -0.06 -0.07 -0.02 -0.04 1.46 1.26 1denA11 LYS 60 HG3 -0.05 0.03 0.01 -0.04 1.46 1.41 1denA11 LYS 60 HD2 -0.04 0.06 -0.04 -0.04 1.69 1.63 1denA11 LYS 60 HD3 -0.06 -0.03 -0.05 -0.04 1.68 1.51 1denA11 LYS 60 HE2 -0.04 -0.05 -0.02 -0.04 2.99 2.84 1denA11 LYS 60 HE3 -0.03 0.01 -0.01 -0.04 2.99 2.92