============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TRP 3 1.040 -7.608 29.161 12.683 -99.200 -91.000 TRP6 3 1.020 -7.806 26.808 12.510 -99.200 -91.000 PHE 5 1.000 -4.854 32.871 2.745 -99.200 -91.000 HIS 17 0.900 5.609 25.791 9.780 -99.200 -91.000 PHE 22 1.000 7.734 36.033 14.960 -99.200 -91.000 TYR 25 0.840 7.010 38.273 -1.828 -99.200 -91.000 TYR 28 0.840 -1.776 45.834 -2.319 -99.200 -91.000 HIS 48 0.900 -6.897 36.515 0.500 -99.200 -91.000 TYR 52 0.840 -10.260 37.663 3.050 -99.200 -91.000 PHE 63 1.000 -17.326 38.586 6.096 -99.200 -91.000 TYR 69 0.840 -6.901 37.866 6.270 -99.200 -91.000 TYR 73 0.840 -12.081 28.935 5.394 -99.200 -91.000 TYR 75 0.840 -8.779 23.831 4.884 -99.200 -91.000 PHE 94 1.000 -17.052 36.472 -2.250 -99.200 -91.000 PHE 106 1.000 -0.766 33.343 -1.688 -99.200 -91.000 TYR 111 0.840 10.148 33.802 -1.354 -99.200 -91.000 HIS 115 0.900 10.043 41.767 -4.814 -99.200 -91.000 TYR 123 0.840 12.028 50.765 -1.744 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b03A1 ALA 1 HA 0.05 0.19 -0.02 -0.75 4.34 3.81 2b03A1 ALA 1 HB3 -0.07 -0.05 -0.18 -0.04 1.41 1.07 2b03A1 LEU 2 H 0.20 0.53 0.21 -0.55 8.37 8.76 2b03A1 LEU 2 HA 0.25 0.05 0.36 -0.75 4.35 4.26 2b03A1 LEU 2 HB2 -0.03 0.03 0.15 -0.04 1.64 1.75 2b03A1 LEU 2 HB3 0.12 -0.04 0.12 -0.04 1.64 1.80 2b03A1 LEU 2 HG 0.03 -0.01 -0.21 -0.04 1.64 1.41 2b03A1 LEU 2 HD13 -0.28 0.00 0.02 -0.04 0.93 0.64 2b03A1 LEU 2 HD23 -0.09 0.01 -0.02 -0.04 0.89 0.75 2b03A1 TRP 3 H 0.34 0.14 -0.16 -0.55 7.97 7.75 2b03A1 TRP 3 HA 0.01 0.09 0.40 -0.75 4.62 4.37 2b03A1 TRP 3 HB2 0.01 0.02 0.06 -0.04 3.23 3.27 2b03A1 TRP 3 HB3 0.00 0.02 0.08 -0.04 3.23 3.28 2b03A1 TRP 3 HD1 0.01 -0.01 -0.01 -0.04 7.22 7.16 2b03A1 TRP 3 HE1 -0.01 0.03 -0.01 -0.04 10.20 10.16 2b03A1 TRP 3 HE3 0.04 -0.03 -0.17 -0.04 7.59 7.39 2b03A1 TRP 3 HZ2 -0.00 0.01 0.00 -0.04 7.44 7.41 2b03A1 TRP 3 HZ3 0.05 0.00 -0.04 -0.04 7.13 7.10 2b03A1 TRP 3 HH2 0.03 0.01 -0.00 -0.04 7.19 7.18 2b03A1 GLN 4 H -0.85 0.30 -0.31 -0.55 8.47 7.06 2b03A1 GLN 4 HA -0.61 0.02 0.47 -0.75 4.36 3.49 2b03A1 GLN 4 HB2 -0.72 0.33 0.07 -0.04 2.15 1.79 2b03A1 GLN 4 HB3 -0.52 -0.07 0.02 -0.04 2.02 1.41 2b03A1 GLN 4 HG2 -2.27 -0.05 0.01 -0.04 2.40 0.05 2b03A1 GLN 4 HG3 -1.98 -0.08 0.02 -0.04 2.39 0.32 2b03A1 GLN 4 HE21 -0.28 0.54 0.26 -0.04 6.97 7.45 2b03A1 GLN 4 HE22 -0.42 -0.08 0.08 -0.04 7.69 7.24 2b03A1 PHE 5 H 0.06 0.50 -0.19 -0.55 8.34 8.16 2b03A1 PHE 5 HA -0.03 0.01 0.35 -0.75 4.62 4.20 2b03A1 PHE 5 HB2 0.17 0.04 -0.01 -0.04 3.15 3.32 2b03A1 PHE 5 HB3 0.07 0.16 0.13 -0.04 3.06 3.38 2b03A1 PHE 5 HD2 0.06 -0.01 -0.02 -0.04 7.28 7.26 2b03A1 PHE 5 HE2 -0.11 0.11 0.01 -0.04 7.38 7.34 2b03A1 PHE 5 HZ -0.37 -0.03 -0.08 -0.04 7.32 6.80 2b03A1 ARG 6 H 0.06 0.46 -0.15 -0.55 8.46 8.28 2b03A1 ARG 6 HA -0.21 0.05 0.34 -0.75 4.34 3.77 2b03A1 ARG 6 HB2 0.05 0.11 0.17 -0.04 1.90 2.19 2b03A1 ARG 6 HB3 -0.06 -0.03 -0.02 -0.04 1.80 1.64 2b03A1 ARG 6 HG2 -0.10 -0.00 0.02 -0.04 1.67 1.55 2b03A1 ARG 6 HG3 0.01 0.09 0.02 -0.04 1.67 1.76 2b03A1 ARG 6 HD2 -0.10 -0.02 -0.01 -0.04 3.22 3.05 2b03A1 ARG 6 HD3 -0.07 0.08 -0.01 -0.04 3.22 3.17 2b03A1 SER 7 H 0.03 0.47 -0.21 -0.55 8.46 8.20 2b03A1 SER 7 HA 0.07 -0.00 0.39 -0.75 4.49 4.19 2b03A1 SER 7 HB2 0.20 0.00 0.11 -0.04 3.95 4.23 2b03A1 SER 7 HB3 0.10 0.13 0.17 -0.04 3.93 4.28 2b03A1 MET 8 H -0.08 0.60 -0.27 -0.55 8.47 8.17 2b03A1 MET 8 HA -0.03 -0.05 0.31 -0.75 4.52 4.00 2b03A1 MET 8 HB2 -0.45 0.09 0.04 -0.04 2.15 1.79 2b03A1 MET 8 HB3 -0.06 0.16 0.03 -0.04 2.03 2.12 2b03A1 MET 8 HG2 -0.09 -0.00 -0.12 -0.04 2.63 2.38 2b03A1 MET 8 HG3 -0.33 -0.09 -0.07 -0.04 2.56 2.03 2b03A1 MET 8 HE3 -0.50 -0.02 -0.13 -0.04 2.10 1.40 2b03A1 ILE 9 H -0.13 0.42 -0.46 -0.55 8.25 7.54 2b03A1 ILE 9 HA -0.05 0.04 0.50 -0.75 4.18 3.92 2b03A1 ILE 9 HB -0.19 0.16 0.11 -0.04 1.89 1.93 2b03A1 ILE 9 HG12 -0.19 -0.07 -0.05 -0.04 1.49 1.14 2b03A1 ILE 9 HG13 -0.51 0.33 0.03 -0.04 1.21 1.02 2b03A1 ILE 9 HG23 -0.10 -0.01 -0.15 -0.04 0.93 0.63 2b03A1 ILE 9 HD13 -0.79 -0.04 -0.12 -0.04 0.88 -0.12 2b03A1 LYS 10 H -0.04 0.42 -0.08 -0.55 8.42 8.18 2b03A1 LYS 10 HA -0.01 0.16 0.28 -0.75 4.32 4.00 2b03A1 LYS 10 HB2 0.03 0.11 0.14 -0.04 1.87 2.11 2b03A1 LYS 10 HB3 0.04 -0.04 -0.05 -0.04 1.79 1.71 2b03A1 LYS 10 HG2 0.03 -0.06 0.09 -0.04 1.46 1.47 2b03A1 LYS 10 HG3 -0.04 0.07 -0.00 -0.04 1.46 1.44 2b03A1 LYS 10 HD2 0.09 -0.07 0.04 -0.04 1.69 1.71 2b03A1 LYS 10 HD3 0.06 0.00 -0.00 -0.04 1.68 1.70 2b03A1 LYS 10 HE2 0.16 -0.04 0.02 -0.04 2.99 3.09 2b03A1 LYS 10 HE3 0.08 0.04 -0.00 -0.04 2.99 3.06 2b03A1 CYS 11 H 0.04 0.33 -0.50 -0.55 8.50 7.82 2b03A1 CYS 11 HA 0.05 -0.01 0.29 -0.75 4.58 4.16 2b03A1 CYS 11 HB2 0.13 -0.01 -0.02 -0.04 2.97 3.03 2b03A1 CYS 11 HB3 0.08 0.24 0.00 -0.04 2.97 3.25 2b03A1 ALA 12 H 0.01 0.33 -0.20 -0.55 8.40 7.99 2b03A1 ALA 12 HA 0.02 0.11 0.55 -0.75 4.34 4.27 2b03A1 ALA 12 HB3 0.01 -0.01 0.06 -0.04 1.41 1.42 2b03A1 ILE 13 H 0.00 0.31 -0.66 -0.55 8.25 7.35 2b03A1 ILE 13 HA -0.00 0.12 0.71 -0.75 4.18 4.25 2b03A1 ILE 13 HB -0.03 0.00 0.03 -0.04 1.89 1.85 2b03A1 ILE 13 HG12 0.01 0.09 -0.12 -0.04 1.49 1.43 2b03A1 ILE 13 HG13 0.01 -0.12 -0.72 -0.04 1.21 0.35 2b03A1 ILE 13 HG23 -0.03 -0.04 -0.17 -0.04 0.93 0.65 2b03A1 ILE 13 HD13 0.04 -0.02 -0.19 -0.04 0.88 0.66 2b03A1 PRO 14 HA 0.02 0.14 0.48 -0.51 4.44 4.56 2b03A1 PRO 14 HB2 0.00 -0.12 0.15 -0.04 2.28 2.27 2b03A1 PRO 14 HB3 0.01 -0.02 0.09 -0.04 2.02 2.05 2b03A1 PRO 14 HG2 0.01 -0.02 0.06 -0.04 2.03 2.03 2b03A1 PRO 14 HG3 0.01 0.10 0.09 -0.04 2.03 2.20 2b03A1 PRO 14 HD2 0.00 0.05 0.07 -0.04 3.68 3.76 2b03A1 PRO 14 HD3 0.01 0.28 -0.26 -0.04 3.65 3.64 2b03A1 GLY 15 H -0.01 0.15 -0.09 -0.55 8.43 7.93 2b03A1 GLY 15 HA2 -0.01 0.03 0.44 -0.51 4.01 3.96 2b03A1 GLY 15 HA3 -0.02 0.00 0.37 -0.51 4.01 3.85 2b03A1 SER 16 H -0.00 0.68 -0.13 -0.55 8.46 8.46 2b03A1 SER 16 HA -0.09 0.15 0.90 -0.75 4.49 4.70 2b03A1 SER 16 HB2 -0.07 0.01 -0.16 -0.04 3.95 3.69 2b03A1 SER 16 HB3 -0.05 0.20 -0.04 -0.04 3.93 3.99 2b03A1 HIS 17 H 0.08 0.23 0.20 -0.55 8.41 8.38 2b03A1 HIS 17 HA -0.04 0.04 0.37 -0.75 4.63 4.25 2b03A1 HIS 17 HB2 -0.02 0.06 0.18 -0.04 3.26 3.45 2b03A1 HIS 17 HB3 -0.03 0.02 0.12 -0.04 3.20 3.27 2b03A1 HIS 17 HD2 0.00 0.02 0.01 -0.04 6.97 6.96 2b03A1 HIS 17 HE1 -0.01 -0.02 -0.09 -0.04 7.75 7.59 2b03A1 PRO 18 HA 0.14 0.04 0.38 -0.51 4.44 4.49 2b03A1 PRO 18 HB2 0.01 0.02 0.01 -0.04 2.28 2.28 2b03A1 PRO 18 HB3 0.04 -0.00 0.05 -0.04 2.02 2.07 2b03A1 PRO 18 HG2 -0.03 0.12 -0.21 -0.04 2.03 1.86 2b03A1 PRO 18 HG3 -0.01 0.04 -0.08 -0.04 2.03 1.93 2b03A1 PRO 18 HD2 0.04 -0.01 -0.46 -0.04 3.68 3.21 2b03A1 PRO 18 HD3 0.06 0.09 0.01 -0.04 3.65 3.76 2b03A1 LEU 19 H -0.06 0.72 -0.51 -0.55 8.37 7.98 2b03A1 LEU 19 HA -0.04 0.13 0.88 -0.75 4.35 4.57 2b03A1 LEU 19 HB2 -0.16 0.17 0.04 -0.04 1.64 1.64 2b03A1 LEU 19 HB3 -0.15 -0.07 0.06 -0.04 1.64 1.44 2b03A1 LEU 19 HG -0.18 -0.03 -0.17 -0.04 1.64 1.22 2b03A1 LEU 19 HD13 -0.14 -0.03 -0.05 -0.04 0.93 0.67 2b03A1 LEU 19 HD23 -0.63 -0.01 -0.04 -0.04 0.89 0.17 2b03A1 MET 20 H -0.10 0.44 -0.03 -0.55 8.47 8.23 2b03A1 MET 20 HA -0.11 0.11 0.55 -0.75 4.52 4.32 2b03A1 MET 20 HB2 -0.19 0.10 0.09 -0.04 2.15 2.11 2b03A1 MET 20 HB3 -0.14 -0.04 0.10 -0.04 2.03 1.91 2b03A1 MET 20 HG2 -0.17 -0.08 0.02 -0.04 2.63 2.36 2b03A1 MET 20 HG3 -0.18 0.01 -0.01 -0.04 2.56 2.34 2b03A1 MET 20 HE3 -0.15 -0.02 -0.07 -0.04 2.10 1.82 2b03A1 ASP 21 H -0.03 0.02 -0.73 -0.55 8.40 7.11 2b03A1 ASP 21 HA -0.08 0.02 0.23 -0.75 4.63 4.04 2b03A1 ASP 21 HB2 0.05 0.22 0.06 -0.04 2.71 2.99 2b03A1 ASP 21 HB3 0.07 -0.02 -0.03 -0.04 2.70 2.68 2b03A1 PHE 22 H 0.19 0.07 0.13 -0.55 8.34 8.18 2b03A1 PHE 22 HA 0.00 0.07 0.38 -0.75 4.62 4.31 2b03A1 PHE 22 HB2 0.01 -0.05 0.05 -0.04 3.15 3.13 2b03A1 PHE 22 HB3 0.01 0.01 0.07 -0.04 3.06 3.11 2b03A1 PHE 22 HD2 0.01 -0.01 0.07 -0.04 7.28 7.31 2b03A1 PHE 22 HE2 0.01 -0.01 0.02 -0.04 7.38 7.36 2b03A1 PHE 22 HZ 0.01 -0.01 0.01 -0.04 7.32 7.29 2b03A1 ASN 23 H 0.13 -0.16 -0.92 -0.55 8.53 7.04 2b03A1 ASN 23 HA 0.10 0.02 0.32 -0.75 4.76 4.45 2b03A1 ASN 23 HB2 0.09 -0.11 0.15 -0.04 2.88 2.97 2b03A1 ASN 23 HB3 0.10 -0.07 0.01 -0.04 2.79 2.79 2b03A1 ASN 23 HD21 0.05 0.19 -0.07 -0.04 7.03 7.16 2b03A1 ASN 23 HD22 0.08 -0.09 -0.05 -0.04 7.74 7.63 2b03A1 ASN 24 H 0.08 0.13 0.30 -0.55 8.53 8.50 2b03A1 ASN 24 HA 0.07 0.21 0.66 -0.75 4.76 4.96 2b03A1 ASN 24 HB2 0.05 -0.12 0.04 -0.04 2.88 2.81 2b03A1 ASN 24 HB3 0.06 0.11 0.08 -0.04 2.79 3.00 2b03A1 ASN 24 HD21 0.05 0.06 -0.06 -0.04 7.03 7.04 2b03A1 ASN 24 HD22 0.05 -0.13 -0.10 -0.04 7.74 7.52 2b03A1 TYR 25 H 0.16 0.80 0.29 -0.55 8.29 8.99 2b03A1 TYR 25 HA 0.04 0.22 1.14 -0.75 4.56 5.20 2b03A1 TYR 25 HB2 0.05 0.06 -0.18 -0.04 3.06 2.95 2b03A1 TYR 25 HB3 0.01 -0.01 0.06 -0.04 2.98 2.99 2b03A1 TYR 25 HD2 0.07 -0.03 -0.33 -0.04 7.15 6.81 2b03A1 TYR 25 HE2 -0.33 -0.12 -0.12 -0.04 6.85 6.24 2b03A1 GLY 26 H -0.36 0.55 0.24 -0.55 8.43 8.31 2b03A1 GLY 26 HA2 -0.21 0.09 0.39 -0.51 4.01 3.77 2b03A1 GLY 26 HA3 0.04 -0.18 0.51 -0.51 4.01 3.88 2b03A1 CYS 27 H 0.09 -0.07 0.25 -0.55 8.50 8.22 2b03A1 CYS 27 HA -0.06 0.23 0.77 -0.75 4.58 4.76 2b03A1 CYS 27 HB2 0.15 -0.10 -0.08 -0.04 2.97 2.90 2b03A1 CYS 27 HB3 -0.15 0.20 0.05 -0.04 2.97 3.03 2b03A1 TYR 28 H 0.21 -0.13 0.12 -0.55 8.29 7.94 2b03A1 TYR 28 HA 0.07 0.25 0.83 -0.75 4.56 4.95 2b03A1 TYR 28 HB2 0.08 -0.02 0.02 -0.04 3.06 3.09 2b03A1 TYR 28 HB3 0.08 0.04 -0.22 -0.04 2.98 2.84 2b03A1 TYR 28 HD2 0.05 -0.08 -0.18 -0.04 7.15 6.90 2b03A1 TYR 28 HE2 0.03 0.08 -0.35 -0.04 6.85 6.57 2b03A1 CYS 29 H 0.20 0.14 0.12 -0.55 8.50 8.42 2b03A1 CYS 29 HA 0.15 0.10 0.58 -0.75 4.58 4.66 2b03A1 CYS 29 HB2 0.23 0.22 0.35 -0.04 2.97 3.73 2b03A1 CYS 29 HB3 0.04 0.04 0.08 -0.04 2.97 3.09 2b03A1 GLY 30 H 0.13 0.58 0.33 -0.55 8.43 8.92 2b03A1 GLY 30 HA2 0.04 0.05 0.31 -0.51 4.01 3.91 2b03A1 GLY 30 HA3 0.05 0.07 0.53 -0.51 4.01 4.16 2b03A1 LEU 31 H 0.04 0.13 0.10 -0.55 8.37 8.09 2b03A1 LEU 31 HA 0.13 0.24 0.94 -0.75 4.35 4.91 2b03A1 LEU 31 HB2 0.04 0.00 0.04 -0.04 1.64 1.68 2b03A1 LEU 31 HB3 0.08 -0.02 0.11 -0.04 1.64 1.77 2b03A1 LEU 31 HG -0.00 -0.03 -0.09 -0.04 1.64 1.48 2b03A1 LEU 31 HD13 0.02 0.00 -0.01 -0.04 0.93 0.90 2b03A1 LEU 31 HD23 -0.01 0.04 -0.09 -0.04 0.89 0.79 2b03A1 GLY 32 H 0.10 0.13 0.12 -0.55 8.43 8.23 2b03A1 GLY 32 HA2 0.05 0.00 0.39 -0.51 4.01 3.95 2b03A1 GLY 32 HA3 0.01 0.04 0.54 -0.51 4.01 4.09 2b03A1 GLY 33 H -0.09 0.17 0.10 -0.55 8.43 8.06 2b03A1 GLY 33 HA2 -0.54 0.39 0.49 -0.51 4.01 3.84 2b03A1 GLY 33 HA3 -0.41 0.07 0.56 -0.51 4.01 3.73 2b03A1 SER 34 H -0.75 0.42 0.16 -0.55 8.46 7.74 2b03A1 SER 34 HA -0.05 0.11 0.48 -0.75 4.49 4.27 2b03A1 SER 34 HB2 -0.04 -0.04 0.07 -0.04 3.95 3.90 2b03A1 SER 34 HB3 -0.08 0.13 -0.17 -0.04 3.93 3.78 2b03A1 GLY 35 H 0.05 0.11 0.11 -0.55 8.43 8.15 2b03A1 GLY 35 HA2 0.07 0.03 0.33 -0.51 4.01 3.93 2b03A1 GLY 35 HA3 0.05 0.11 0.46 -0.51 4.01 4.11 2b03A1 THR 36 H 0.09 0.22 0.19 -0.55 8.28 8.23 2b03A1 THR 36 HA 0.16 0.21 0.92 -0.75 4.39 4.92 2b03A1 THR 36 HB 0.06 0.00 0.09 -0.04 4.32 4.43 2b03A1 THR 36 HG23 0.03 0.06 -0.09 -0.04 1.22 1.18 2b03A1 PRO 37 HA 0.20 -0.13 0.36 -0.51 4.44 4.36 2b03A1 PRO 37 HB2 0.01 0.06 -0.04 -0.04 2.28 2.27 2b03A1 PRO 37 HB3 0.04 -0.08 -0.26 -0.04 2.02 1.67 2b03A1 PRO 37 HG2 -0.11 0.06 0.05 -0.04 2.03 1.99 2b03A1 PRO 37 HG3 -0.28 0.06 0.02 -0.04 2.03 1.78 2b03A1 PRO 37 HD2 0.00 0.11 0.16 -0.04 3.68 3.91 2b03A1 PRO 37 HD3 0.00 0.26 0.22 -0.04 3.65 4.09 2b03A1 VAL 38 H 0.01 -0.10 0.23 -0.55 8.24 7.84 2b03A1 VAL 38 HA -0.05 0.32 0.71 -0.75 4.13 4.34 2b03A1 VAL 38 HB -0.49 0.03 0.11 -0.04 2.12 1.73 2b03A1 VAL 38 HG13 -0.12 0.04 0.04 -0.04 0.97 0.88 2b03A1 VAL 38 HG23 -0.42 -0.06 0.09 -0.04 0.95 0.51 2b03A1 ASP 39 H 0.02 0.03 0.02 -0.55 8.40 7.92 2b03A1 ASP 39 HA 0.03 0.26 0.40 -0.75 4.63 4.56 2b03A1 ASP 39 HB2 0.09 -0.08 0.23 -0.04 2.71 2.92 2b03A1 ASP 39 HB3 0.08 0.27 0.00 -0.04 2.70 3.01 2b03A1 GLU 40 H 0.06 0.25 0.16 -0.55 8.60 8.53 2b03A1 GLU 40 HA 0.04 0.12 0.40 -0.75 4.29 4.09 2b03A1 GLU 40 HB2 0.04 0.03 0.19 -0.04 2.09 2.31 2b03A1 GLU 40 HB3 0.05 0.03 0.17 -0.04 1.99 2.20 2b03A1 GLU 40 HG2 0.04 0.01 -0.05 -0.04 2.34 2.29 2b03A1 GLU 40 HG3 0.03 0.00 0.05 -0.04 2.34 2.37 2b03A1 LEU 41 H 0.08 0.16 -0.02 -0.55 8.37 8.04 2b03A1 LEU 41 HA 0.09 0.19 0.37 -0.75 4.35 4.25 2b03A1 LEU 41 HB2 -0.01 0.17 0.13 -0.04 1.64 1.89 2b03A1 LEU 41 HB3 -0.20 -0.10 -0.02 -0.04 1.64 1.27 2b03A1 LEU 41 HG -0.07 0.20 -0.08 -0.04 1.64 1.65 2b03A1 LEU 41 HD13 -0.65 -0.02 -0.06 -0.04 0.93 0.16 2b03A1 LEU 41 HD23 -0.20 -0.01 -0.03 -0.04 0.89 0.62 2b03A1 ASP 42 H 0.16 0.03 -0.26 -0.55 8.40 7.78 2b03A1 ASP 42 HA 0.19 0.11 0.41 -0.75 4.63 4.59 2b03A1 ASP 42 HB2 0.25 0.06 0.13 -0.04 2.71 3.11 2b03A1 ASP 42 HB3 0.11 -0.06 0.16 -0.04 2.70 2.87 2b03A1 ARG 43 H 0.07 0.46 -0.30 -0.55 8.46 8.14 2b03A1 ARG 43 HA -0.03 0.01 0.45 -0.75 4.34 4.01 2b03A1 ARG 43 HB2 0.01 0.06 0.06 -0.04 1.90 1.99 2b03A1 ARG 43 HB3 0.02 0.18 0.12 -0.04 1.80 2.07 2b03A1 ARG 43 HG2 -0.02 -0.02 -0.07 -0.04 1.67 1.52 2b03A1 ARG 43 HG3 -0.04 -0.03 0.05 -0.04 1.67 1.61 2b03A1 ARG 43 HD2 -0.02 0.01 -0.03 -0.04 3.22 3.14 2b03A1 ARG 43 HD3 0.00 -0.01 -0.05 -0.04 3.22 3.11 2b03A1 CYS 44 H 0.09 0.43 -0.24 -0.55 8.50 8.24 2b03A1 CYS 44 HA 0.00 0.03 0.40 -0.75 4.58 4.26 2b03A1 CYS 44 HB2 0.34 0.23 0.17 -0.04 2.97 3.67 2b03A1 CYS 44 HB3 -0.07 -0.02 -0.01 -0.04 2.97 2.83 2b03A1 CYS 45 H 0.22 0.33 -0.19 -0.55 8.50 8.31 2b03A1 CYS 45 HA 0.22 0.04 0.36 -0.75 4.58 4.45 2b03A1 CYS 45 HB2 0.23 0.02 -0.02 -0.04 2.97 3.16 2b03A1 CYS 45 HB3 0.24 0.14 -0.27 -0.04 2.97 3.03 2b03A1 GLU 46 H 0.01 0.39 -0.21 -0.55 8.60 8.24 2b03A1 GLU 46 HA -0.23 0.07 0.42 -0.75 4.29 3.80 2b03A1 GLU 46 HB2 -0.66 -0.05 0.09 -0.04 2.09 1.43 2b03A1 GLU 46 HB3 -0.23 0.10 0.16 -0.04 1.99 1.98 2b03A1 GLU 46 HG2 -0.32 -0.05 -0.13 -0.04 2.34 1.80 2b03A1 GLU 46 HG3 -1.10 0.03 0.01 -0.04 2.34 1.23 2b03A1 THR 47 H -0.04 0.68 -0.12 -0.55 8.28 8.25 2b03A1 THR 47 HA -0.06 -0.00 0.42 -0.75 4.39 3.99 2b03A1 THR 47 HB -0.04 0.16 0.18 -0.04 4.32 4.59 2b03A1 THR 47 HG23 -0.05 -0.02 -0.07 -0.04 1.22 1.03 2b03A1 HIS 48 H 0.06 0.60 -0.15 -0.55 8.41 8.37 2b03A1 HIS 48 HA -0.17 -0.01 0.42 -0.75 4.63 4.12 2b03A1 HIS 48 HB2 -0.15 0.02 0.09 -0.04 3.26 3.19 2b03A1 HIS 48 HB3 -0.07 0.14 0.15 -0.04 3.20 3.37 2b03A1 HIS 48 HD2 -0.32 0.19 -0.20 -0.04 6.97 6.59 2b03A1 HIS 48 HE1 -1.33 -0.03 -0.09 -0.04 7.75 6.26 2b03A1 ASP 49 H 0.01 0.53 -0.25 -0.55 8.40 8.14 2b03A1 ASP 49 HA -0.14 -0.01 0.49 -0.75 4.63 4.21 2b03A1 ASP 49 HB2 0.14 0.07 0.13 -0.04 2.71 3.00 2b03A1 ASP 49 HB3 0.04 0.13 0.21 -0.04 2.70 3.04 2b03A1 ASN 50 H -0.06 0.57 -0.11 -0.55 8.53 8.39 2b03A1 ASN 50 HA -0.01 0.03 0.46 -0.75 4.76 4.48 2b03A1 ASN 50 HB2 -0.04 0.16 0.19 -0.04 2.88 3.14 2b03A1 ASN 50 HB3 -0.02 -0.07 0.01 -0.04 2.79 2.68 2b03A1 ASN 50 HD21 -0.07 -0.03 -0.03 -0.04 7.03 6.86 2b03A1 ASN 50 HD22 -0.06 -0.03 -0.02 -0.04 7.74 7.59 2b03A1 CYS 51 H -0.09 0.47 -0.26 -0.55 8.50 8.08 2b03A1 CYS 51 HA 0.07 0.01 0.44 -0.75 4.58 4.34 2b03A1 CYS 51 HB2 -0.11 0.12 0.14 -0.04 2.97 3.08 2b03A1 CYS 51 HB3 -0.22 0.15 0.17 -0.04 2.97 3.03 2b03A1 TYR 52 H -0.08 0.58 -0.09 -0.55 8.29 8.15 2b03A1 TYR 52 HA -0.20 -0.03 0.41 -0.75 4.56 3.99 2b03A1 TYR 52 HB2 -0.28 0.19 0.22 -0.04 3.06 3.16 2b03A1 TYR 52 HB3 -0.29 -0.04 0.01 -0.04 2.98 2.62 2b03A1 TYR 52 HD2 -0.53 -0.04 -0.03 -0.04 7.15 6.51 2b03A1 TYR 52 HE2 -1.26 -0.04 -0.08 -0.04 6.85 5.43 2b03A1 ARG 53 H 0.03 0.48 -0.31 -0.55 8.46 8.11 2b03A1 ARG 53 HA 0.00 -0.00 0.40 -0.75 4.34 3.98 2b03A1 ARG 53 HB2 0.02 0.17 0.21 -0.04 1.90 2.26 2b03A1 ARG 53 HB3 0.01 0.14 0.13 -0.04 1.80 2.05 2b03A1 ARG 53 HG2 0.01 -0.04 -0.01 -0.04 1.67 1.59 2b03A1 ARG 53 HG3 0.02 -0.02 0.06 -0.04 1.67 1.69 2b03A1 ARG 53 HD2 0.01 -0.01 0.00 -0.04 3.22 3.18 2b03A1 ARG 53 HD3 0.02 -0.03 -0.00 -0.04 3.22 3.16 2b03A1 ASP 54 H 0.05 0.52 -0.19 -0.55 8.40 8.23 2b03A1 ASP 54 HA -0.02 0.01 0.42 -0.75 4.63 4.29 2b03A1 ASP 54 HB2 0.25 0.16 0.17 -0.04 2.71 3.25 2b03A1 ASP 54 HB3 0.07 -0.09 0.02 -0.04 2.70 2.66 2b03A1 ALA 55 H -0.03 0.44 -0.27 -0.55 8.40 7.99 2b03A1 ALA 55 HA -0.68 -0.04 0.44 -0.75 4.34 3.30 2b03A1 ALA 55 HB3 -0.10 0.03 0.10 -0.04 1.41 1.40 2b03A1 LYS 56 H -0.06 0.60 -0.05 -0.55 8.42 8.36 2b03A1 LYS 56 HA 0.22 -0.05 0.35 -0.75 4.32 4.09 2b03A1 LYS 56 HB2 -0.00 0.14 0.11 -0.04 1.87 2.08 2b03A1 LYS 56 HB3 0.04 -0.05 0.08 -0.04 1.79 1.82 2b03A1 LYS 56 HG2 -0.01 -0.09 -0.01 -0.04 1.46 1.31 2b03A1 LYS 56 HG3 -0.17 0.05 0.05 -0.04 1.46 1.35 2b03A1 LYS 56 HD2 -0.06 -0.06 -0.00 -0.04 1.69 1.52 2b03A1 LYS 56 HD3 -0.02 -0.02 -0.08 -0.04 1.68 1.52 2b03A1 LYS 56 HE2 0.02 -0.04 0.05 -0.04 2.99 2.98 2b03A1 LYS 56 HE3 0.01 -0.01 0.04 -0.04 2.99 2.99 2b03A1 ASN 57 H -0.06 0.25 -0.69 -0.55 8.53 7.49 2b03A1 ASN 57 HA -0.02 0.09 0.60 -0.75 4.76 4.67 2b03A1 ASN 57 HB2 -0.05 0.15 0.14 -0.04 2.88 3.08 2b03A1 ASN 57 HB3 -0.04 -0.12 0.05 -0.04 2.79 2.64 2b03A1 ASN 57 HD21 -0.00 -0.06 -0.03 -0.04 7.03 6.90 2b03A1 ASN 57 HD22 -0.01 -0.04 -0.02 -0.04 7.74 7.62 2b03A1 LEU 58 H -0.12 0.41 -0.20 -0.55 8.37 7.91 2b03A1 LEU 58 HA -0.10 -0.04 0.52 -0.75 4.35 3.97 2b03A1 LEU 58 HB2 -0.16 0.14 0.20 -0.04 1.64 1.78 2b03A1 LEU 58 HB3 -0.14 -0.20 0.06 -0.04 1.64 1.32 2b03A1 LEU 58 HG -0.40 0.24 0.17 -0.04 1.64 1.60 2b03A1 LEU 58 HD13 -0.47 -0.03 0.01 -0.04 0.93 0.40 2b03A1 LEU 58 HD23 -0.17 -0.02 0.01 -0.04 0.89 0.67 2b03A1 ASP 59 H -0.06 0.11 0.27 -0.55 8.40 8.17 2b03A1 ASP 59 HA -0.05 0.19 0.43 -0.75 4.63 4.45 2b03A1 ASP 59 HB2 -0.04 -0.02 0.07 -0.04 2.71 2.68 2b03A1 ASP 59 HB3 -0.04 0.06 0.15 -0.04 2.70 2.84 2b03A1 SER 60 H -0.08 -0.01 -0.33 -0.55 8.46 7.50 2b03A1 SER 60 HA -0.07 0.17 0.63 -0.75 4.49 4.47 2b03A1 SER 60 HB2 -0.07 -0.04 0.09 -0.04 3.95 3.89 2b03A1 SER 60 HB3 -0.05 0.01 0.05 -0.04 3.93 3.90 2b03A1 CYS 61 H -0.13 0.54 -0.39 -0.55 8.50 7.96 2b03A1 CYS 61 HA -0.27 0.11 1.01 -0.75 4.58 4.67 2b03A1 CYS 61 HB2 -0.23 0.27 0.05 -0.04 2.97 3.01 2b03A1 CYS 61 HB3 -0.73 -0.07 -0.07 -0.04 2.97 2.06 2b03A1 LYS 62 H -0.44 0.21 0.09 -0.55 8.42 7.73 2b03A1 LYS 62 HA -0.15 0.19 0.71 -0.75 4.32 4.31 2b03A1 LYS 62 HB2 -0.12 0.07 -0.20 -0.04 1.87 1.57 2b03A1 LYS 62 HB3 -0.13 -0.07 0.04 -0.04 1.79 1.60 2b03A1 LYS 62 HG2 -0.05 0.09 0.05 -0.04 1.46 1.52 2b03A1 LYS 62 HG3 -0.05 -0.03 -0.04 -0.04 1.46 1.31 2b03A1 LYS 62 HD2 -0.03 -0.10 -0.29 -0.04 1.69 1.22 2b03A1 LYS 62 HD3 -0.01 0.08 -0.12 -0.04 1.68 1.58 2b03A1 LYS 62 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 2b03A1 LYS 62 HE3 0.02 -0.10 -0.01 -0.04 2.99 2.87 2b03A1 PHE 63 H 0.09 0.21 0.06 -0.55 8.34 8.15 2b03A1 PHE 63 HA -0.03 0.19 0.87 -0.75 4.62 4.90 2b03A1 PHE 63 HB2 -0.05 -0.06 -0.27 -0.04 3.15 2.73 2b03A1 PHE 63 HB3 -0.04 0.07 -0.21 -0.04 3.06 2.84 2b03A1 PHE 63 HD2 -0.08 0.02 -0.11 -0.04 7.28 7.07 2b03A1 PHE 63 HE2 -0.12 0.11 -0.33 -0.04 7.38 7.00 2b03A1 PHE 63 HZ -0.15 0.03 -0.09 -0.04 7.32 7.06 2b03A1 LEU 64 H 0.13 0.16 0.07 -0.55 8.37 8.19 2b03A1 LEU 64 HA 0.05 0.04 0.40 -0.75 4.35 4.08 2b03A1 LEU 64 HB2 0.07 0.03 0.13 -0.04 1.64 1.83 2b03A1 LEU 64 HB3 0.09 0.01 0.10 -0.04 1.64 1.80 2b03A1 LEU 64 HG 0.05 0.02 -0.11 -0.04 1.64 1.57 2b03A1 LEU 64 HD13 0.03 -0.00 0.05 -0.04 0.93 0.97 2b03A1 LEU 64 HD23 0.05 0.01 0.01 -0.04 0.89 0.92 2b03A1 VAL 65 H 0.05 0.13 0.21 -0.55 8.24 8.08 2b03A1 VAL 65 HA 0.04 0.04 0.34 -0.75 4.13 3.79 2b03A1 VAL 65 HB 0.05 0.04 0.18 -0.04 2.12 2.34 2b03A1 VAL 65 HG13 0.04 -0.01 0.01 -0.04 0.97 0.97 2b03A1 VAL 65 HG23 0.06 -0.02 -0.24 -0.04 0.95 0.71 2b03A1 ASP 66 H 0.08 0.49 -0.32 -0.55 8.40 8.11 2b03A1 ASP 66 HA 0.15 -0.07 0.21 -0.75 4.63 4.17 2b03A1 ASP 66 HB2 0.05 0.12 -0.06 -0.04 2.71 2.77 2b03A1 ASP 66 HB3 0.06 0.01 0.20 -0.04 2.70 2.93 2b03A1 ASN 67 H 0.09 0.52 -0.52 -0.55 8.53 8.08 2b03A1 ASN 67 HA -0.01 0.27 1.00 -0.75 4.76 5.27 2b03A1 ASN 67 HB2 0.08 0.15 -0.05 -0.04 2.88 3.02 2b03A1 ASN 67 HB3 0.08 0.04 0.10 -0.04 2.79 2.98 2b03A1 ASN 67 HD21 0.21 -0.01 -0.05 -0.04 7.03 7.14 2b03A1 ASN 67 HD22 0.12 0.06 -0.03 -0.04 7.74 7.85 2b03A1 PRO 68 HA -1.01 0.02 0.36 -0.51 4.44 3.30 2b03A1 PRO 68 HB2 -1.77 0.04 0.00 -0.04 2.28 0.51 2b03A1 PRO 68 HB3 -1.49 0.04 0.07 -0.04 2.02 0.60 2b03A1 PRO 68 HG2 -0.58 0.11 0.03 -0.04 2.03 1.55 2b03A1 PRO 68 HG3 -1.15 0.03 -0.04 -0.04 2.03 0.83 2b03A1 PRO 68 HD2 -0.21 0.10 0.17 -0.04 3.68 3.70 2b03A1 PRO 68 HD3 -0.22 0.41 -0.06 -0.04 3.65 3.74 2b03A1 TYR 69 H -0.04 0.13 -0.43 -0.55 8.29 7.40 2b03A1 TYR 69 HA 0.07 0.13 0.39 -0.75 4.56 4.40 2b03A1 TYR 69 HB2 0.09 0.03 0.01 -0.04 3.06 3.15 2b03A1 TYR 69 HB3 0.11 -0.07 0.04 -0.04 2.98 3.02 2b03A1 TYR 69 HD2 0.17 -0.02 -0.01 -0.04 7.15 7.25 2b03A1 TYR 69 HE2 0.02 0.03 -0.02 -0.04 6.85 6.84 2b03A1 THR 70 H 0.06 0.60 -0.32 -0.55 8.28 8.07 2b03A1 THR 70 HA 0.13 0.06 0.65 -0.75 4.39 4.48 2b03A1 THR 70 HB 0.10 -0.06 0.13 -0.04 4.32 4.45 2b03A1 THR 70 HG23 0.10 0.01 0.01 -0.04 1.22 1.29 2b03A1 GLU 71 H 0.02 0.42 -0.23 -0.55 8.60 8.26 2b03A1 GLU 71 HA 0.11 -0.01 0.59 -0.75 4.29 4.22 2b03A1 GLU 71 HB2 0.34 -0.11 0.08 -0.04 2.09 2.36 2b03A1 GLU 71 HB3 0.05 0.17 0.19 -0.04 1.99 2.35 2b03A1 GLU 71 HG2 0.29 -0.07 -0.13 -0.04 2.34 2.38 2b03A1 GLU 71 HG3 0.17 0.09 -0.38 -0.04 2.34 2.18 2b03A1 SER 72 H 0.06 0.10 0.27 -0.55 8.46 8.35 2b03A1 SER 72 HA -0.25 0.21 0.59 -0.75 4.49 4.29 2b03A1 SER 72 HB2 0.07 -0.06 0.15 -0.04 3.95 4.07 2b03A1 SER 72 HB3 0.04 0.03 0.07 -0.04 3.93 4.04 2b03A1 TYR 73 H -0.68 0.23 0.21 -0.55 8.29 7.50 2b03A1 TYR 73 HA 0.05 0.11 0.79 -0.75 4.56 4.75 2b03A1 TYR 73 HB2 0.04 -0.09 0.11 -0.04 3.06 3.08 2b03A1 TYR 73 HB3 0.03 0.03 -0.07 -0.04 2.98 2.93 2b03A1 TYR 73 HD2 0.04 -0.01 -0.39 -0.04 7.15 6.75 2b03A1 TYR 73 HE2 -0.13 -0.00 -0.18 -0.04 6.85 6.50 2b03A1 SER 74 H 0.26 0.15 0.17 -0.55 8.46 8.49 2b03A1 SER 74 HA 0.17 0.23 1.00 -0.75 4.49 5.13 2b03A1 SER 74 HB2 0.10 0.05 -0.04 -0.04 3.95 4.01 2b03A1 SER 74 HB3 0.10 -0.09 0.11 -0.04 3.93 4.01 2b03A1 TYR 75 H 0.08 0.36 0.23 -0.55 8.29 8.41 2b03A1 TYR 75 HA 0.04 0.05 0.80 -0.75 4.56 4.69 2b03A1 TYR 75 HB2 0.01 0.08 0.04 -0.04 3.06 3.16 2b03A1 TYR 75 HB3 0.14 -0.04 -0.32 -0.04 2.98 2.72 2b03A1 TYR 75 HD2 0.10 0.01 -0.18 -0.04 7.15 7.04 2b03A1 TYR 75 HE2 -0.04 -0.01 -0.15 -0.04 6.85 6.61 2b03A1 SER 76 H 0.09 0.62 0.34 -0.55 8.46 8.96 2b03A1 SER 76 HA -0.35 0.18 0.92 -0.75 4.49 4.48 2b03A1 SER 76 HB2 -0.06 0.06 0.03 -0.04 3.95 3.94 2b03A1 SER 76 HB3 -0.07 -0.01 -0.12 -0.04 3.93 3.69 2b03A1 CYS 77 H -0.07 0.21 0.17 -0.55 8.50 8.26 2b03A1 CYS 77 HA 0.09 0.29 0.94 -0.75 4.58 5.14 2b03A1 CYS 77 HB2 0.21 -0.00 -0.12 -0.04 2.97 3.01 2b03A1 CYS 77 HB3 0.05 -0.01 0.09 -0.04 2.97 3.06 2b03A1 SER 78 H 0.04 0.59 0.14 -0.55 8.46 8.68 2b03A1 SER 78 HA 0.01 0.19 0.83 -0.75 4.49 4.77 2b03A1 SER 78 HB2 0.02 0.04 0.02 -0.04 3.95 3.99 2b03A1 SER 78 HB3 0.02 -0.16 0.23 -0.04 3.93 3.97 2b03A1 ASN 79 H 0.02 0.18 0.08 -0.55 8.53 8.26 2b03A1 ASN 79 HA 0.02 0.24 0.87 -0.75 4.76 5.14 2b03A1 ASN 79 HB2 0.01 -0.02 0.22 -0.04 2.88 3.05 2b03A1 ASN 79 HB3 0.01 0.06 0.14 -0.04 2.79 2.97 2b03A1 ASN 79 HD21 0.01 0.02 -0.03 -0.04 7.03 6.99 2b03A1 ASN 79 HD22 0.01 -0.02 0.02 -0.04 7.74 7.71 2b03A1 THR 80 H 0.03 0.29 -0.24 -0.55 8.28 7.81 2b03A1 THR 80 HA 0.03 0.35 0.10 -0.75 4.39 4.11 2b03A1 THR 80 HB 0.01 0.08 0.23 -0.04 4.32 4.60 2b03A1 THR 80 HG23 0.01 -0.01 -0.15 -0.04 1.22 1.03 2b03A1 GLU 81 H 0.03 -0.17 -0.76 -0.55 8.60 7.15 2b03A1 GLU 81 HA 0.02 0.22 0.75 -0.75 4.29 4.52 2b03A1 GLU 81 HB2 0.01 0.13 -0.05 -0.04 2.09 2.15 2b03A1 GLU 81 HB3 0.02 -0.23 0.07 -0.04 1.99 1.81 2b03A1 GLU 81 HG2 0.01 -0.03 -0.06 -0.04 2.34 2.22 2b03A1 GLU 81 HG3 0.02 0.02 -0.31 -0.04 2.34 2.03 2b03A1 ILE 82 H 0.02 0.23 0.12 -0.55 8.25 8.08 2b03A1 ILE 82 HA 0.12 0.18 0.76 -0.75 4.18 4.48 2b03A1 ILE 82 HB 0.00 -0.00 0.08 -0.04 1.89 1.93 2b03A1 ILE 82 HG12 0.08 -0.01 -0.11 -0.04 1.49 1.40 2b03A1 ILE 82 HG13 0.04 -0.00 -0.18 -0.04 1.21 1.03 2b03A1 ILE 82 HG23 0.04 -0.02 -0.22 -0.04 0.93 0.69 2b03A1 ILE 82 HD13 -0.02 0.05 -0.01 -0.04 0.88 0.85 2b03A1 THR 83 H 0.14 0.61 0.31 -0.55 8.28 8.79 2b03A1 THR 83 HA 0.02 0.17 0.93 -0.75 4.39 4.75 2b03A1 THR 83 HB 0.04 -0.02 0.06 -0.04 4.32 4.36 2b03A1 THR 83 HG23 0.02 -0.01 -0.23 -0.04 1.22 0.96 2b03A1 CYS 84 H -0.00 0.19 0.09 -0.55 8.50 8.23 2b03A1 CYS 84 HA 0.05 0.10 0.82 -0.75 4.58 4.80 2b03A1 CYS 84 HB2 -0.05 -0.01 0.08 -0.04 2.97 2.95 2b03A1 CYS 84 HB3 -0.07 0.08 -0.02 -0.04 2.97 2.92 2b03A1 ASN 85 H 0.07 0.51 0.31 -0.55 8.53 8.87 2b03A1 ASN 85 HA 0.03 0.03 0.40 -0.75 4.76 4.47 2b03A1 ASN 85 HB2 0.06 0.05 -0.10 -0.04 2.88 2.85 2b03A1 ASN 85 HB3 0.06 -0.05 0.12 -0.04 2.79 2.89 2b03A1 ASN 85 HD21 0.02 0.04 -0.04 -0.04 7.03 7.02 2b03A1 ASN 85 HD22 0.03 0.03 -0.08 -0.04 7.74 7.68 2b03A1 SER 86 H 0.01 0.15 0.20 -0.55 8.46 8.28 2b03A1 SER 86 HA 0.01 0.15 0.45 -0.75 4.49 4.34 2b03A1 SER 86 HB2 0.01 0.03 0.11 -0.04 3.95 4.05 2b03A1 SER 86 HB3 0.01 0.04 0.13 -0.04 3.93 4.07 2b03A1 LYS 87 H 0.03 -0.04 -0.38 -0.55 8.42 7.46 2b03A1 LYS 87 HA 0.02 0.15 0.48 -0.75 4.32 4.21 2b03A1 LYS 87 HB2 0.03 -0.04 -0.05 -0.04 1.87 1.77 2b03A1 LYS 87 HB3 0.03 0.02 0.04 -0.04 1.79 1.84 2b03A1 LYS 87 HG2 0.02 -0.09 -0.02 -0.04 1.46 1.33 2b03A1 LYS 87 HG3 0.02 0.02 -0.02 -0.04 1.46 1.44 2b03A1 LYS 87 HD2 0.02 0.02 0.00 -0.04 1.69 1.69 2b03A1 LYS 87 HD3 0.01 0.03 -0.09 -0.04 1.68 1.59 2b03A1 LYS 87 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 2b03A1 LYS 87 HE3 0.01 0.00 -0.02 -0.04 2.99 2.94 2b03A1 ASN 88 H 0.04 0.30 -0.41 -0.55 8.53 7.91 2b03A1 ASN 88 HA 0.06 -0.03 0.43 -0.75 4.76 4.47 2b03A1 ASN 88 HB2 0.03 0.13 0.00 -0.04 2.88 3.01 2b03A1 ASN 88 HB3 0.07 -0.09 -0.09 -0.04 2.79 2.64 2b03A1 ASN 88 HD21 0.08 0.38 0.27 -0.04 7.03 7.73 2b03A1 ASN 88 HD22 0.00 0.06 0.04 -0.04 7.74 7.81 2b03A1 ASN 89 H 0.05 0.04 0.19 -0.55 8.53 8.26 2b03A1 ASN 89 HA 0.02 0.22 0.51 -0.75 4.76 4.76 2b03A1 ASN 89 HB2 0.00 -0.01 0.19 -0.04 2.88 3.02 2b03A1 ASN 89 HB3 0.02 0.12 0.16 -0.04 2.79 3.05 2b03A1 ASN 89 HD21 0.02 0.04 0.06 -0.04 7.03 7.11 2b03A1 ASN 89 HD22 0.02 0.10 0.09 -0.04 7.74 7.90 2b03A1 ALA 90 H 0.01 0.19 0.16 -0.55 8.40 8.21 2b03A1 ALA 90 HA 0.04 0.13 0.33 -0.75 4.34 4.08 2b03A1 ALA 90 HB3 0.01 0.03 0.09 -0.04 1.41 1.50 2b03A1 CYS 91 H -0.01 0.10 -0.15 -0.55 8.50 7.89 2b03A1 CYS 91 HA 0.05 0.13 0.42 -0.75 4.58 4.42 2b03A1 CYS 91 HB2 -0.07 -0.03 0.03 -0.04 2.97 2.87 2b03A1 CYS 91 HB3 -0.17 0.06 -0.02 -0.04 2.97 2.80 2b03A1 GLU 92 H 0.07 0.05 -0.23 -0.55 8.60 7.94 2b03A1 GLU 92 HA 0.18 0.12 0.39 -0.75 4.29 4.22 2b03A1 GLU 92 HB2 0.09 -0.02 0.12 -0.04 2.09 2.24 2b03A1 GLU 92 HB3 0.18 -0.00 0.06 -0.04 1.99 2.19 2b03A1 GLU 92 HG2 0.13 0.16 -0.00 -0.04 2.34 2.59 2b03A1 GLU 92 HG3 0.08 -0.12 0.05 -0.04 2.34 2.31 2b03A1 ALA 93 H 0.07 0.65 -0.29 -0.55 8.40 8.27 2b03A1 ALA 93 HA -0.03 -0.00 0.35 -0.75 4.34 3.90 2b03A1 ALA 93 HB3 0.02 0.05 -0.05 -0.04 1.41 1.40 2b03A1 PHE 94 H 0.19 0.43 -0.26 -0.55 8.34 8.14 2b03A1 PHE 94 HA -0.05 0.03 0.41 -0.75 4.62 4.26 2b03A1 PHE 94 HB2 -0.01 0.07 0.13 -0.04 3.15 3.31 2b03A1 PHE 94 HB3 0.01 0.10 0.13 -0.04 3.06 3.27 2b03A1 PHE 94 HD2 -0.04 -0.01 -0.15 -0.04 7.28 7.04 2b03A1 PHE 94 HE2 -0.04 0.14 -0.02 -0.04 7.38 7.42 2b03A1 PHE 94 HZ -0.03 -0.00 -0.04 -0.04 7.32 7.21 2b03A1 ILE 95 H 0.14 0.41 -0.19 -0.55 8.25 8.07 2b03A1 ILE 95 HA -0.03 0.02 0.36 -0.75 4.18 3.76 2b03A1 ILE 95 HB 0.11 0.09 0.11 -0.04 1.89 2.15 2b03A1 ILE 95 HG12 0.16 0.31 0.12 -0.04 1.49 2.03 2b03A1 ILE 95 HG13 -0.08 -0.01 0.03 -0.04 1.21 1.11 2b03A1 ILE 95 HG23 -0.14 0.02 -0.10 -0.04 0.93 0.66 2b03A1 ILE 95 HD13 -0.55 -0.03 -0.04 -0.04 0.88 0.23 2b03A1 CYS 96 H -0.18 0.74 -0.06 -0.55 8.50 8.46 2b03A1 CYS 96 HA -1.08 0.02 0.31 -0.75 4.58 3.08 2b03A1 CYS 96 HB2 -0.58 0.07 0.09 -0.04 2.97 2.52 2b03A1 CYS 96 HB3 -0.28 0.07 0.11 -0.04 2.97 2.82 2b03A1 ASN 97 H -0.20 0.62 -0.26 -0.55 8.53 8.14 2b03A1 ASN 97 HA -0.17 -0.04 0.41 -0.75 4.76 4.21 2b03A1 ASN 97 HB2 -0.28 0.16 0.14 -0.04 2.88 2.87 2b03A1 ASN 97 HB3 -0.22 -0.06 0.00 -0.04 2.79 2.47 2b03A1 ASN 97 HD21 -0.09 -0.02 -0.00 -0.04 7.03 6.88 2b03A1 ASN 97 HD22 -0.11 -0.04 0.03 -0.04 7.74 7.57 2b03A1 CYS 98 H -0.21 0.54 -0.17 -0.55 8.50 8.11 2b03A1 CYS 98 HA -0.19 -0.02 0.41 -0.75 4.58 4.03 2b03A1 CYS 98 HB2 -0.02 0.14 0.17 -0.04 2.97 3.21 2b03A1 CYS 98 HB3 -0.29 -0.05 -0.00 -0.04 2.97 2.59 2b03A1 ASP 99 H -0.08 0.72 -0.11 -0.55 8.40 8.38 2b03A1 ASP 99 HA -0.09 -0.02 0.36 -0.75 4.63 4.13 2b03A1 ASP 99 HB2 -0.09 0.15 0.11 -0.04 2.71 2.83 2b03A1 ASP 99 HB3 0.26 -0.06 -0.06 -0.04 2.70 2.80 2b03A1 ARG 100 H -0.12 0.64 -0.13 -0.55 8.46 8.30 2b03A1 ARG 100 HA -0.05 0.01 0.36 -0.75 4.34 3.91 2b03A1 ARG 100 HB2 -0.12 -0.01 0.01 -0.04 1.90 1.74 2b03A1 ARG 100 HB3 -0.11 0.07 0.14 -0.04 1.80 1.86 2b03A1 ARG 100 HG2 -0.06 0.00 -0.23 -0.04 1.67 1.34 2b03A1 ARG 100 HG3 -0.05 -0.04 -0.01 -0.04 1.67 1.52 2b03A1 ARG 100 HD2 -0.05 -0.10 -0.19 -0.04 3.22 2.84 2b03A1 ARG 100 HD3 -0.07 -0.02 -0.05 -0.04 3.22 3.04 2b03A1 ASN 101 H -0.10 0.75 -0.06 -0.55 8.53 8.58 2b03A1 ASN 101 HA -0.09 -0.01 0.38 -0.75 4.76 4.29 2b03A1 ASN 101 HB2 -0.11 0.13 0.17 -0.04 2.88 3.03 2b03A1 ASN 101 HB3 -0.10 -0.07 0.01 -0.04 2.79 2.59 2b03A1 ASN 101 HD21 -0.13 -0.05 -0.03 -0.04 7.03 6.77 2b03A1 ASN 101 HD22 -0.14 -0.02 -0.03 -0.04 7.74 7.51 2b03A1 ALA 102 H -0.07 0.58 -0.21 -0.55 8.40 8.16 2b03A1 ALA 102 HA -0.39 -0.03 0.40 -0.75 4.34 3.55 2b03A1 ALA 102 HB3 -0.21 0.03 0.06 -0.04 1.41 1.24 2b03A1 ALA 103 H -0.08 0.62 -0.15 -0.55 8.40 8.25 2b03A1 ALA 103 HA -0.06 -0.02 0.34 -0.75 4.34 3.84 2b03A1 ALA 103 HB3 -0.02 0.03 0.03 -0.04 1.41 1.41 2b03A1 ILE 104 H -0.10 0.52 -0.20 -0.55 8.25 7.92 2b03A1 ILE 104 HA -0.03 0.06 0.47 -0.75 4.18 3.93 2b03A1 ILE 104 HB -0.07 0.11 0.16 -0.04 1.89 2.05 2b03A1 ILE 104 HG12 -0.03 -0.02 0.05 -0.04 1.49 1.46 2b03A1 ILE 104 HG13 -0.05 0.14 0.08 -0.04 1.21 1.34 2b03A1 ILE 104 HG23 -0.03 -0.02 -0.08 -0.04 0.93 0.75 2b03A1 ILE 104 HD13 -0.04 -0.03 -0.03 -0.04 0.88 0.73 2b03A1 CYS 105 H -0.16 0.61 -0.05 -0.55 8.50 8.35 2b03A1 CYS 105 HA -0.04 -0.02 0.40 -0.75 4.58 4.18 2b03A1 CYS 105 HB2 -0.13 0.09 0.13 -0.04 2.97 3.02 2b03A1 CYS 105 HB3 -0.28 0.10 0.19 -0.04 2.97 2.94 2b03A1 PHE 106 H -0.21 0.73 -0.13 -0.55 8.34 8.18 2b03A1 PHE 106 HA -0.05 -0.09 0.37 -0.75 4.62 4.10 2b03A1 PHE 106 HB2 -0.08 0.21 0.12 -0.04 3.15 3.37 2b03A1 PHE 106 HB3 -0.09 -0.05 -0.06 -0.04 3.06 2.82 2b03A1 PHE 106 HD2 -0.13 -0.03 -0.05 -0.04 7.28 7.03 2b03A1 PHE 106 HE2 -0.20 -0.06 -0.11 -0.04 7.38 6.96 2b03A1 PHE 106 HZ 0.01 -0.04 -0.10 -0.04 7.32 7.14 2b03A1 SER 107 H 0.09 0.45 -0.20 -0.55 8.46 8.25 2b03A1 SER 107 HA 0.04 0.00 0.35 -0.75 4.49 4.13 2b03A1 SER 107 HB2 0.02 -0.02 0.11 -0.04 3.95 4.02 2b03A1 SER 107 HB3 0.03 0.05 0.09 -0.04 3.93 4.06 2b03A1 LYS 108 H 0.04 0.29 -0.53 -0.55 8.42 7.67 2b03A1 LYS 108 HA 0.02 0.12 0.79 -0.75 4.32 4.50 2b03A1 LYS 108 HB2 0.01 0.07 0.07 -0.04 1.87 1.99 2b03A1 LYS 108 HB3 0.01 -0.12 0.08 -0.04 1.79 1.73 2b03A1 LYS 108 HG2 0.01 -0.05 -0.03 -0.04 1.46 1.35 2b03A1 LYS 108 HG3 0.01 0.17 -0.03 -0.04 1.46 1.56 2b03A1 LYS 108 HD2 -0.01 0.01 -0.06 -0.04 1.69 1.59 2b03A1 LYS 108 HD3 -0.00 -0.08 -0.01 -0.04 1.68 1.55 2b03A1 LYS 108 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.90 2b03A1 LYS 108 HE3 -0.01 0.04 -0.03 -0.04 2.99 2.95 2b03A1 ALA 109 H 0.06 0.37 -0.09 -0.55 8.40 8.20 2b03A1 ALA 109 HA 0.04 0.08 0.73 -0.75 4.34 4.44 2b03A1 ALA 109 HB3 0.07 -0.04 0.02 -0.04 1.41 1.41 2b03A1 PRO 110 HA 0.07 0.14 0.52 -0.51 4.44 4.66 2b03A1 PRO 110 HB2 0.06 -0.10 -0.02 -0.04 2.28 2.18 2b03A1 PRO 110 HB3 0.05 0.06 0.07 -0.04 2.02 2.16 2b03A1 PRO 110 HG2 0.04 -0.01 0.10 -0.04 2.03 2.11 2b03A1 PRO 110 HG3 0.04 0.15 0.07 -0.04 2.03 2.25 2b03A1 PRO 110 HD2 0.05 -0.13 0.25 -0.04 3.68 3.82 2b03A1 PRO 110 HD3 0.04 0.24 0.30 -0.04 3.65 4.19 2b03A1 TYR 111 H 0.16 0.21 0.14 -0.55 8.29 8.24 2b03A1 TYR 111 HA 0.02 0.11 0.88 -0.75 4.56 4.82 2b03A1 TYR 111 HB2 -0.05 0.14 -0.01 -0.04 3.06 3.10 2b03A1 TYR 111 HB3 0.00 0.01 0.17 -0.04 2.98 3.12 2b03A1 TYR 111 HD2 -0.08 0.01 -0.06 -0.04 7.15 6.97 2b03A1 TYR 111 HE2 0.09 0.00 -0.08 -0.04 6.85 6.82 2b03A1 ASN 112 H 0.00 0.18 0.05 -0.55 8.53 8.22 2b03A1 ASN 112 HA -0.15 0.18 0.87 -0.75 4.76 4.91 2b03A1 ASN 112 HB2 0.05 -0.04 0.16 -0.04 2.88 3.01 2b03A1 ASN 112 HB3 -0.26 0.01 0.04 -0.04 2.79 2.53 2b03A1 ASN 112 HD21 0.10 0.02 -0.03 -0.04 7.03 7.08 2b03A1 ASN 112 HD22 0.26 -0.07 0.00 -0.04 7.74 7.89 2b03A1 LYS 113 H -0.20 0.30 0.13 -0.55 8.42 8.11 2b03A1 LYS 113 HA -0.26 0.07 0.32 -0.75 4.32 3.69 2b03A1 LYS 113 HB2 -0.05 0.01 0.07 -0.04 1.87 1.87 2b03A1 LYS 113 HB3 0.03 0.05 0.09 -0.04 1.79 1.92 2b03A1 LYS 113 HG2 0.47 0.02 0.03 -0.04 1.46 1.94 2b03A1 LYS 113 HG3 0.09 0.04 0.13 -0.04 1.46 1.67 2b03A1 LYS 113 HD2 0.13 0.04 0.04 -0.04 1.69 1.85 2b03A1 LYS 113 HD3 0.06 -0.01 0.04 -0.04 1.68 1.72 2b03A1 LYS 113 HE2 0.09 -0.01 0.02 -0.04 2.99 3.05 2b03A1 LYS 113 HE3 0.18 0.01 0.01 -0.04 2.99 3.16 2b03A1 GLU 114 H -0.31 0.05 -0.38 -0.55 8.60 7.42 2b03A1 GLU 114 HA -0.17 0.15 0.44 -0.75 4.29 3.96 2b03A1 GLU 114 HB2 -0.22 0.05 0.14 -0.04 2.09 2.01 2b03A1 GLU 114 HB3 -0.21 -0.02 0.07 -0.04 1.99 1.78 2b03A1 GLU 114 HG2 -1.16 0.05 -0.29 -0.04 2.34 0.90 2b03A1 GLU 114 HG3 -0.42 0.03 -0.06 -0.04 2.34 1.85 2b03A1 HIS 115 H -0.42 0.42 -0.39 -0.55 8.41 7.48 2b03A1 HIS 115 HA -0.28 0.23 0.91 -0.75 4.63 4.73 2b03A1 HIS 115 HB2 -1.23 0.10 0.07 -0.04 3.26 2.16 2b03A1 HIS 115 HB3 -0.79 -0.22 0.19 -0.04 3.20 2.33 2b03A1 HIS 115 HD2 -0.20 0.14 -0.09 -0.04 6.97 6.77 2b03A1 HIS 115 HE1 -0.06 0.05 -0.04 -0.04 7.75 7.66 2b03A1 LYS 116 H -0.17 0.33 -0.09 -0.55 8.42 7.94 2b03A1 LYS 116 HA 0.03 0.06 0.58 -0.75 4.32 4.24 2b03A1 LYS 116 HB2 0.14 -0.06 0.14 -0.04 1.87 2.05 2b03A1 LYS 116 HB3 0.02 0.10 0.15 -0.04 1.79 2.01 2b03A1 LYS 116 HG2 0.07 0.02 -0.16 -0.04 1.46 1.35 2b03A1 LYS 116 HG3 0.15 -0.00 0.06 -0.04 1.46 1.62 2b03A1 LYS 116 HD2 0.17 -0.01 0.01 -0.04 1.69 1.82 2b03A1 LYS 116 HD3 0.08 0.01 0.00 -0.04 1.68 1.73 2b03A1 LYS 116 HE2 0.07 -0.01 -0.04 -0.04 2.99 2.98 2b03A1 LYS 116 HE3 0.09 -0.01 -0.01 -0.04 2.99 3.02 2b03A1 ASN 117 H 0.05 0.96 0.50 -0.55 8.53 9.49 2b03A1 ASN 117 HA 0.03 0.00 0.35 -0.75 4.76 4.39 2b03A1 ASN 117 HB2 0.02 0.10 -0.15 -0.04 2.88 2.82 2b03A1 ASN 117 HB3 0.03 -0.02 0.15 -0.04 2.79 2.90 2b03A1 ASN 117 HD21 0.07 -0.04 -0.03 -0.04 7.03 6.99 2b03A1 ASN 117 HD22 0.04 0.04 -0.11 -0.04 7.74 7.67 2b03A1 LEU 118 H -0.03 0.15 -0.22 -0.55 8.37 7.72 2b03A1 LEU 118 HA 0.03 0.09 0.36 -0.75 4.35 4.08 2b03A1 LEU 118 HB2 -0.04 0.03 0.08 -0.04 1.64 1.67 2b03A1 LEU 118 HB3 -0.02 0.09 0.01 -0.04 1.64 1.68 2b03A1 LEU 118 HG 0.15 -0.02 -0.47 -0.04 1.64 1.26 2b03A1 LEU 118 HD13 0.05 -0.00 0.03 -0.04 0.93 0.96 2b03A1 LEU 118 HD23 -0.03 -0.00 -0.17 -0.04 0.89 0.65 2b03A1 ASP 119 H 0.16 0.16 0.12 -0.55 8.40 8.30 2b03A1 ASP 119 HA 0.02 0.10 0.50 -0.75 4.63 4.50 2b03A1 ASP 119 HB2 0.06 0.12 0.15 -0.04 2.71 3.00 2b03A1 ASP 119 HB3 0.07 -0.02 0.23 -0.04 2.70 2.94 2b03A1 THR 120 H -0.00 0.35 0.19 -0.55 8.28 8.27 2b03A1 THR 120 HA 0.00 0.07 0.22 -0.75 4.39 3.93 2b03A1 THR 120 HB -0.05 -0.01 -0.01 -0.04 4.32 4.21 2b03A1 THR 120 HG23 -0.02 0.09 -0.01 -0.04 1.22 1.24 2b03A1 LYS 121 H -0.05 0.10 -0.19 -0.55 8.42 7.72 2b03A1 LYS 121 HA -0.06 0.11 0.41 -0.75 4.32 4.03 2b03A1 LYS 121 HB2 -0.04 0.00 0.05 -0.04 1.87 1.84 2b03A1 LYS 121 HB3 -0.07 -0.02 -0.01 -0.04 1.79 1.65 2b03A1 LYS 121 HG2 -0.07 0.03 -0.10 -0.04 1.46 1.29 2b03A1 LYS 121 HG3 -0.04 0.02 0.06 -0.04 1.46 1.45 2b03A1 LYS 121 HD2 -0.03 -0.01 -0.01 -0.04 1.69 1.60 2b03A1 LYS 121 HD3 -0.04 -0.01 -0.04 -0.04 1.68 1.55 2b03A1 LYS 121 HE2 -0.04 0.01 -0.02 -0.04 2.99 2.90 2b03A1 LYS 121 HE3 -0.03 0.01 -0.00 -0.04 2.99 2.93 2b03A1 LYS 122 H -0.18 0.11 -0.52 -0.55 8.42 7.27 2b03A1 LYS 122 HA -0.27 0.19 0.72 -0.75 4.32 4.21 2b03A1 LYS 122 HB2 -0.37 -0.09 0.01 -0.04 1.87 1.38 2b03A1 LYS 122 HB3 -1.14 0.08 0.11 -0.04 1.79 0.80 2b03A1 LYS 122 HG2 -0.89 -0.02 -0.02 -0.04 1.46 0.49 2b03A1 LYS 122 HG3 -0.75 0.04 -0.06 -0.04 1.46 0.64 2b03A1 LYS 122 HD2 -0.17 -0.00 -0.00 -0.04 1.69 1.47 2b03A1 LYS 122 HD3 -0.21 0.03 -0.01 -0.04 1.68 1.45 2b03A1 LYS 122 HE2 -0.10 -0.00 -0.03 -0.04 2.99 2.82 2b03A1 LYS 122 HE3 -0.17 -0.05 -0.04 -0.04 2.99 2.69 2b03A1 TYR 123 H -0.17 0.44 0.07 -0.55 8.29 8.07 2b03A1 TYR 123 HA -0.01 0.25 0.86 -0.75 4.56 4.91 2b03A1 TYR 123 HB2 -0.02 -0.01 -0.02 -0.04 3.06 2.97 2b03A1 TYR 123 HB3 -0.01 -0.00 0.14 -0.04 2.98 3.06 2b03A1 TYR 123 HD2 -0.01 0.03 -0.03 -0.04 7.15 7.11 2b03A1 TYR 123 HE2 -0.01 -0.01 -0.00 -0.04 6.85 6.79 2b03A1 CYS 124 H -0.02 0.25 -0.37 -0.55 8.50 7.81 2b03A1 CYS 124 HA 0.03 0.23 0.80 -0.75 4.58 4.89 2b03A1 CYS 124 HB2 -0.04 0.22 0.06 -0.04 2.97 3.17 2b03A1 CYS 124 HB3 -0.06 0.18 -0.01 -0.04 2.97 3.04