============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. PHE 5 1.000 9.527 18.364 -12.670 -99.200 -91.000 HIS 6 0.900 4.668 22.241 -12.791 -99.200 -91.000 TYR 21 0.840 3.334 13.305 -15.588 -99.200 -91.000 PHE 23 1.000 -2.205 17.790 -7.329 -99.200 -91.000 TYR 24 0.840 0.914 8.524 -11.652 -99.200 -91.000 HIS 27 0.900 7.550 7.636 -3.192 -99.200 -91.000 HIS 47 0.900 11.982 16.001 -9.763 -99.200 -91.000 TYR 51 0.840 13.674 18.939 -7.026 -99.200 -91.000 PHE 63 1.000 14.383 27.479 -2.904 -99.200 -91.000 TYR 66 0.840 15.556 24.770 -14.251 -99.200 -91.000 PHE 68 1.000 13.400 24.460 -19.995 -99.200 -91.000 PHE 98 1.000 7.423 12.774 -14.188 -99.200 -91.000 TYR 105 0.840 -0.626 9.813 -16.042 -99.200 -91.000 TYR 109 0.840 -1.622 3.723 -9.485 -99.200 -91.000 TYR 111 0.840 -6.215 14.817 -9.554 -99.200 -91.000 TYR 112 0.840 -2.518 5.678 -5.036 -99.200 -91.000 HIS 116 0.900 -4.572 4.271 0.246 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bbcA1 ASN 1 HA 0.01 0.14 0.04 -0.75 4.76 4.19 1bbcA1 ASN 1 HB2 0.01 -0.02 0.12 -0.04 2.88 2.95 1bbcA1 ASN 1 HB3 -0.05 0.02 -0.55 -0.04 2.79 2.17 1bbcA1 ASN 1 HD21 -0.06 -0.01 -0.04 -0.04 7.03 6.88 1bbcA1 ASN 1 HD22 -0.04 0.09 -0.20 -0.04 7.74 7.54 1bbcA1 LEU 2 H 0.04 0.45 0.21 -0.55 8.37 8.53 1bbcA1 LEU 2 HA 0.02 0.08 0.43 -0.75 4.35 4.12 1bbcA1 LEU 2 HB2 0.03 0.11 0.24 -0.04 1.64 1.98 1bbcA1 LEU 2 HB3 -0.09 -0.02 -0.00 -0.04 1.64 1.49 1bbcA1 LEU 2 HG 0.09 0.02 0.06 -0.04 1.64 1.77 1bbcA1 LEU 2 HD13 0.08 0.00 0.00 -0.04 0.93 0.97 1bbcA1 LEU 2 HD23 0.20 0.02 0.08 -0.04 0.89 1.14 1bbcA1 VAL 3 H -0.06 0.16 -0.09 -0.55 8.24 7.71 1bbcA1 VAL 3 HA -0.05 0.03 0.46 -0.75 4.13 3.82 1bbcA1 VAL 3 HB -0.03 0.05 -0.01 -0.04 2.12 2.09 1bbcA1 VAL 3 HG13 0.02 0.01 0.00 -0.04 0.97 0.96 1bbcA1 VAL 3 HG23 0.00 0.01 0.03 -0.04 0.95 0.96 1bbcA1 ASN 4 H -0.05 0.24 -0.60 -0.55 8.53 7.58 1bbcA1 ASN 4 HA 0.11 0.01 0.44 -0.75 4.76 4.56 1bbcA1 ASN 4 HB2 -0.24 0.52 0.17 -0.04 2.88 3.29 1bbcA1 ASN 4 HB3 -0.36 -0.08 -0.05 -0.04 2.79 2.26 1bbcA1 ASN 4 HD21 -0.17 -0.00 0.05 -0.04 7.03 6.86 1bbcA1 ASN 4 HD22 0.01 -0.04 0.01 -0.04 7.74 7.67 1bbcA1 PHE 5 H 0.19 0.62 0.02 -0.55 8.34 8.61 1bbcA1 PHE 5 HA 0.08 0.01 0.33 -0.75 4.62 4.28 1bbcA1 PHE 5 HB2 0.17 0.08 0.03 -0.04 3.15 3.39 1bbcA1 PHE 5 HB3 0.03 0.06 0.14 -0.04 3.06 3.25 1bbcA1 PHE 5 HD2 0.12 -0.02 0.00 -0.04 7.28 7.34 1bbcA1 PHE 5 HE2 -0.06 0.09 -0.02 -0.04 7.38 7.35 1bbcA1 PHE 5 HZ -0.33 0.02 -0.06 -0.04 7.32 6.91 1bbcA1 HIS 6 H -0.04 0.55 -0.21 -0.55 8.41 8.16 1bbcA1 HIS 6 HA -0.17 0.00 0.20 -0.75 4.63 3.91 1bbcA1 HIS 6 HB2 0.03 0.08 0.08 -0.04 3.26 3.42 1bbcA1 HIS 6 HB3 -0.01 -0.13 -0.03 -0.04 3.20 2.99 1bbcA1 HIS 6 HD2 0.03 -0.05 -0.04 -0.04 6.97 6.87 1bbcA1 HIS 6 HE1 0.07 0.09 -0.05 -0.04 7.75 7.82 1bbcA1 ARG 7 H 0.15 0.46 -0.15 -0.55 8.46 8.36 1bbcA1 ARG 7 HA 0.11 -0.01 0.44 -0.75 4.34 4.12 1bbcA1 ARG 7 HB2 0.16 0.12 0.15 -0.04 1.90 2.29 1bbcA1 ARG 7 HB3 0.37 0.08 -0.04 -0.04 1.80 2.17 1bbcA1 ARG 7 HG2 0.18 -0.01 -0.07 -0.04 1.67 1.73 1bbcA1 ARG 7 HG3 0.10 -0.04 0.05 -0.04 1.67 1.73 1bbcA1 ARG 7 HD2 0.03 -0.02 -0.00 -0.04 3.22 3.19 1bbcA1 ARG 7 HD3 0.06 0.01 0.01 -0.04 3.22 3.26 1bbcA1 MET 8 H 0.11 0.46 -0.41 -0.55 8.47 8.09 1bbcA1 MET 8 HA -0.03 0.00 0.34 -0.75 4.52 4.08 1bbcA1 MET 8 HB2 -0.05 0.25 0.10 -0.04 2.15 2.40 1bbcA1 MET 8 HB3 -0.00 0.02 0.03 -0.04 2.03 2.04 1bbcA1 MET 8 HG2 -0.25 -0.05 -0.06 -0.04 2.63 2.23 1bbcA1 MET 8 HG3 -1.02 -0.03 -0.09 -0.04 2.56 1.38 1bbcA1 MET 8 HE3 -0.61 -0.00 -0.13 -0.04 2.10 1.31 1bbcA1 ILE 9 H -0.11 0.72 0.10 -0.55 8.25 8.42 1bbcA1 ILE 9 HA -0.11 0.02 0.36 -0.75 4.18 3.69 1bbcA1 ILE 9 HB -0.19 -0.00 0.14 -0.04 1.89 1.80 1bbcA1 ILE 9 HG12 -0.39 -0.02 0.00 -0.04 1.49 1.04 1bbcA1 ILE 9 HG13 -0.54 0.31 0.10 -0.04 1.21 1.03 1bbcA1 ILE 9 HG23 -0.41 -0.01 -0.05 -0.04 0.93 0.42 1bbcA1 ILE 9 HD13 -0.80 -0.03 -0.13 -0.04 0.88 -0.12 1bbcA1 LYS 10 H -0.02 0.64 -0.17 -0.55 8.42 8.31 1bbcA1 LYS 10 HA -0.02 -0.11 0.41 -0.75 4.32 3.84 1bbcA1 LYS 10 HB2 -0.00 -0.12 0.14 -0.04 1.87 1.84 1bbcA1 LYS 10 HB3 0.03 0.19 0.20 -0.04 1.79 2.17 1bbcA1 LYS 10 HG2 0.01 -0.01 -0.07 -0.04 1.46 1.35 1bbcA1 LYS 10 HG3 0.01 -0.11 -0.07 -0.04 1.46 1.25 1bbcA1 LYS 10 HD2 0.04 -0.09 -0.01 -0.04 1.69 1.59 1bbcA1 LYS 10 HD3 0.05 0.21 -0.00 -0.04 1.68 1.90 1bbcA1 LYS 10 HE2 0.03 0.03 -0.12 -0.04 2.99 2.90 1bbcA1 LYS 10 HE3 0.02 -0.05 -0.06 -0.04 2.99 2.86 1bbcA1 LEU 11 H 0.02 0.45 -0.40 -0.55 8.37 7.90 1bbcA1 LEU 11 HA 0.03 0.03 0.47 -0.75 4.35 4.13 1bbcA1 LEU 11 HB2 0.06 0.09 0.15 -0.04 1.64 1.90 1bbcA1 LEU 11 HB3 0.06 -0.08 -0.03 -0.04 1.64 1.55 1bbcA1 LEU 11 HG 0.10 0.21 0.00 -0.04 1.64 1.91 1bbcA1 LEU 11 HD13 0.24 -0.05 -0.10 -0.04 0.93 0.98 1bbcA1 LEU 11 HD23 0.06 -0.02 -0.03 -0.04 0.89 0.85 1bbcA1 THR 12 H -0.02 0.45 0.06 -0.55 8.28 8.22 1bbcA1 THR 12 HA -0.01 0.10 0.78 -0.75 4.39 4.50 1bbcA1 THR 12 HB -0.03 -0.05 0.08 -0.04 4.32 4.29 1bbcA1 THR 12 HG23 -0.03 0.00 -0.10 -0.04 1.22 1.05 1bbcA1 THR 13 H -0.04 0.62 0.16 -0.55 8.28 8.47 1bbcA1 THR 13 HA -0.02 0.19 0.65 -0.75 4.39 4.45 1bbcA1 THR 13 HB -0.01 -0.01 -0.04 -0.04 4.32 4.22 1bbcA1 THR 13 HG23 -0.11 0.00 -0.14 -0.04 1.22 0.93 1bbcA1 GLY 14 H -0.02 0.30 -0.11 -0.55 8.43 8.05 1bbcA1 GLY 14 HA2 -0.01 0.17 0.32 -0.51 4.01 3.98 1bbcA1 GLY 14 HA3 -0.02 0.07 0.41 -0.51 4.01 3.96 1bbcA1 LYS 15 H -0.02 0.08 -0.20 -0.55 8.42 7.73 1bbcA1 LYS 15 HA -0.04 0.32 1.15 -0.75 4.32 4.99 1bbcA1 LYS 15 HB2 -0.11 -0.05 -0.07 -0.04 1.87 1.60 1bbcA1 LYS 15 HB3 -0.10 0.12 -0.15 -0.04 1.79 1.62 1bbcA1 LYS 15 HG2 0.02 -0.08 -0.24 -0.04 1.46 1.13 1bbcA1 LYS 15 HG3 -0.14 -0.02 -0.24 -0.04 1.46 1.02 1bbcA1 LYS 15 HD2 -0.14 0.09 -0.21 -0.04 1.69 1.39 1bbcA1 LYS 15 HD3 -0.09 0.04 -0.17 -0.04 1.68 1.42 1bbcA1 LYS 15 HE2 -0.87 -0.02 -0.11 -0.04 2.99 1.95 1bbcA1 LYS 15 HE3 -0.58 -0.05 -0.11 -0.04 2.99 2.22 1bbcA1 GLU 16 H -0.04 0.21 0.06 -0.55 8.60 8.28 1bbcA1 GLU 16 HA -0.02 0.04 0.43 -0.75 4.29 3.98 1bbcA1 GLU 16 HB2 -0.00 -0.05 0.13 -0.04 2.09 2.12 1bbcA1 GLU 16 HB3 -0.01 0.10 0.14 -0.04 1.99 2.18 1bbcA1 GLU 16 HG2 -0.03 -0.12 0.12 -0.04 2.34 2.27 1bbcA1 GLU 16 HG3 -0.00 0.06 0.06 -0.04 2.34 2.42 1bbcA1 ALA 17 H -0.05 0.25 0.38 -0.55 8.40 8.43 1bbcA1 ALA 17 HA -0.03 0.10 0.46 -0.75 4.34 4.12 1bbcA1 ALA 17 HB3 -0.18 0.02 0.13 -0.04 1.41 1.33 1bbcA1 ALA 18 H -0.23 0.11 -0.03 -0.55 8.40 7.71 1bbcA1 ALA 18 HA -0.37 0.16 0.49 -0.75 4.34 3.86 1bbcA1 ALA 18 HB3 -0.13 0.03 0.06 -0.04 1.41 1.32 1bbcA1 LEU 19 H 0.01 0.03 -0.27 -0.55 8.37 7.60 1bbcA1 LEU 19 HA 0.42 0.15 0.37 -0.75 4.35 4.53 1bbcA1 LEU 19 HB2 0.09 -0.09 0.05 -0.04 1.64 1.65 1bbcA1 LEU 19 HB3 0.12 0.07 -0.05 -0.04 1.64 1.74 1bbcA1 LEU 19 HG 0.32 0.04 -0.02 -0.04 1.64 1.94 1bbcA1 LEU 19 HD13 0.34 0.01 -0.10 -0.04 0.93 1.14 1bbcA1 LEU 19 HD23 0.09 -0.00 -0.02 -0.04 0.89 0.92 1bbcA1 SER 20 H -0.07 0.30 -0.22 -0.55 8.46 7.93 1bbcA1 SER 20 HA -0.12 0.05 0.36 -0.75 4.49 4.02 1bbcA1 SER 20 HB2 -0.27 0.03 0.02 -0.04 3.95 3.68 1bbcA1 SER 20 HB3 -0.68 -0.04 -0.08 -0.04 3.93 3.09 1bbcA1 TYR 22 H -0.12 0.58 -0.03 -0.55 8.29 8.17 1bbcA1 TYR 22 HA -0.12 0.12 0.92 -0.75 4.56 4.72 1bbcA1 TYR 22 HB2 -0.41 0.12 0.08 -0.04 3.06 2.80 1bbcA1 TYR 22 HB3 -0.54 0.00 0.09 -0.04 2.98 2.49 1bbcA1 TYR 22 HD2 -0.67 0.00 -0.04 -0.04 7.15 6.40 1bbcA1 TYR 22 HE2 -0.39 -0.04 -0.13 -0.04 6.85 6.26 1bbcA1 GLY 23 H -0.11 0.30 -0.18 -0.55 8.43 7.89 1bbcA1 GLY 23 HA2 -0.19 0.09 0.39 -0.51 4.01 3.79 1bbcA1 GLY 23 HA3 -0.62 0.11 0.39 -0.51 4.01 3.37 1bbcA1 PHE 24 H 0.12 0.07 -0.30 -0.55 8.34 7.67 1bbcA1 PHE 24 HA 0.11 0.08 0.65 -0.75 4.62 4.71 1bbcA1 PHE 24 HB2 0.09 0.28 0.15 -0.04 3.15 3.63 1bbcA1 PHE 24 HB3 0.16 -0.12 0.15 -0.04 3.06 3.21 1bbcA1 PHE 24 HD2 0.11 0.08 -0.05 -0.04 7.28 7.38 1bbcA1 PHE 24 HE2 0.15 -0.06 -0.09 -0.04 7.38 7.33 1bbcA1 PHE 24 HZ 0.11 -0.07 -0.09 -0.04 7.32 7.23 1bbcA1 TYR 25 H 0.21 0.02 -0.19 -0.55 8.29 7.78 1bbcA1 TYR 25 HA 0.00 0.37 0.41 -0.75 4.56 4.59 1bbcA1 TYR 25 HB2 -0.11 0.20 0.11 -0.04 3.06 3.22 1bbcA1 TYR 25 HB3 0.02 -0.05 -0.01 -0.04 2.98 2.90 1bbcA1 TYR 25 HD2 -0.24 0.06 -0.30 -0.04 7.15 6.63 1bbcA1 TYR 25 HE2 -0.70 -0.10 -0.05 -0.04 6.85 5.96 1bbcA1 GLY 26 H -0.55 0.35 0.20 -0.55 8.43 7.88 1bbcA1 GLY 26 HA2 -0.57 0.04 0.40 -0.51 4.01 3.36 1bbcA1 GLY 26 HA3 0.01 -0.19 0.43 -0.51 4.01 3.75 1bbcA1 CYS 27 H -0.01 -0.04 0.24 -0.55 8.50 8.14 1bbcA1 CYS 27 HA -0.03 0.21 0.59 -0.75 4.58 4.60 1bbcA1 CYS 27 HB2 -0.09 -0.07 0.03 -0.04 2.97 2.80 1bbcA1 CYS 27 HB3 -0.32 0.30 0.14 -0.04 2.97 3.05 1bbcA1 HIS 28 H 0.14 -0.09 0.00 -0.55 8.41 7.92 1bbcA1 HIS 28 HA 0.08 0.35 0.97 -0.75 4.63 5.27 1bbcA1 HIS 28 HB2 0.09 0.02 -0.03 -0.04 3.26 3.30 1bbcA1 HIS 28 HB3 0.07 0.04 -0.18 -0.04 3.20 3.08 1bbcA1 HIS 28 HD2 0.04 -0.21 -0.25 -0.04 6.97 6.51 1bbcA1 HIS 28 HE1 0.02 -0.02 -0.39 -0.04 7.75 7.32 1bbcA1 CYS 29 H 0.23 0.17 0.03 -0.55 8.50 8.38 1bbcA1 CYS 29 HA 0.23 0.05 0.37 -0.75 4.58 4.48 1bbcA1 CYS 29 HB2 0.24 0.01 -0.02 -0.04 2.97 3.16 1bbcA1 CYS 29 HB3 0.21 0.19 0.17 -0.04 2.97 3.50 1bbcA1 GLY 30 H 0.13 0.02 -0.68 -0.55 8.43 7.36 1bbcA1 GLY 30 HA2 0.05 0.46 0.48 -0.51 4.01 4.50 1bbcA1 GLY 30 HA3 0.13 -0.13 0.30 -0.51 4.01 3.79 1bbcA1 VAL 31 H 0.10 -0.08 0.15 -0.55 8.24 7.86 1bbcA1 VAL 31 HA 0.08 0.26 0.82 -0.75 4.13 4.55 1bbcA1 VAL 31 HB 0.09 -0.05 0.01 -0.04 2.12 2.13 1bbcA1 VAL 31 HG13 0.07 -0.02 -0.13 -0.04 0.97 0.84 1bbcA1 VAL 31 HG23 0.08 0.02 -0.02 -0.04 0.95 1.00 1bbcA1 GLY 32 H 0.06 -0.06 0.14 -0.55 8.43 8.03 1bbcA1 GLY 32 HA2 0.04 0.14 0.76 -0.51 4.01 4.45 1bbcA1 GLY 32 HA3 0.03 -0.01 0.28 -0.51 4.01 3.80 1bbcA1 GLY 33 H 0.03 0.13 0.07 -0.55 8.43 8.12 1bbcA1 GLY 33 HA2 0.06 0.27 0.83 -0.51 4.01 4.66 1bbcA1 GLY 33 HA3 0.09 -0.00 0.30 -0.51 4.01 3.88 1bbcA1 ARG 34 H -0.32 0.65 0.04 -0.55 8.46 8.28 1bbcA1 ARG 34 HA -0.03 0.08 0.82 -0.75 4.34 4.45 1bbcA1 ARG 34 HB2 -0.11 0.06 0.05 -0.04 1.90 1.85 1bbcA1 ARG 34 HB3 -0.13 -0.06 0.17 -0.04 1.80 1.74 1bbcA1 ARG 34 HG2 -0.03 -0.03 -0.09 -0.04 1.67 1.48 1bbcA1 ARG 34 HG3 -0.04 -0.01 0.07 -0.04 1.67 1.65 1bbcA1 ARG 34 HD2 -0.02 0.03 -0.11 -0.04 3.22 3.07 1bbcA1 ARG 34 HD3 -0.02 0.03 -0.16 -0.04 3.22 3.04 1bbcA1 GLY 35 H 0.06 0.18 -0.08 -0.55 8.43 8.05 1bbcA1 GLY 35 HA2 0.09 -0.04 -0.57 -0.51 4.01 2.98 1bbcA1 GLY 35 HA3 0.06 -0.11 -0.09 -0.51 4.01 3.36 1bbcA1 SER 36 H 0.08 0.10 -0.04 -0.55 8.46 8.05 1bbcA1 SER 36 HA 0.08 0.13 0.71 -0.75 4.49 4.65 1bbcA1 SER 36 HB2 0.04 -0.01 0.05 -0.04 3.95 3.99 1bbcA1 SER 36 HB3 0.03 0.01 0.07 -0.04 3.93 4.00 1bbcA1 PRO 37 HA 0.21 -0.06 0.37 -0.51 4.44 4.46 1bbcA1 PRO 37 HB2 0.04 0.04 -0.15 -0.04 2.28 2.17 1bbcA1 PRO 37 HB3 0.07 -0.09 -0.35 -0.04 2.02 1.61 1bbcA1 PRO 37 HG2 -0.02 0.02 0.04 -0.04 2.03 2.04 1bbcA1 PRO 37 HG3 -0.10 0.07 0.05 -0.04 2.03 2.01 1bbcA1 PRO 37 HD2 0.01 0.09 0.19 -0.04 3.68 3.93 1bbcA1 PRO 37 HD3 -0.03 0.27 0.26 -0.04 3.65 4.11 1bbcA1 LYS 38 H -0.01 -0.05 0.23 -0.55 8.42 8.04 1bbcA1 LYS 38 HA -0.14 0.18 0.43 -0.75 4.32 4.04 1bbcA1 LYS 38 HB2 -0.39 -0.17 0.23 -0.04 1.87 1.49 1bbcA1 LYS 38 HB3 -0.85 0.04 0.08 -0.04 1.79 1.02 1bbcA1 LYS 38 HG2 -0.34 -0.03 0.14 -0.04 1.46 1.18 1bbcA1 LYS 38 HG3 -1.38 0.01 0.08 -0.04 1.46 0.13 1bbcA1 LYS 38 HD2 -0.24 0.04 0.10 -0.04 1.69 1.55 1bbcA1 LYS 38 HD3 -0.15 0.07 0.04 -0.04 1.68 1.60 1bbcA1 LYS 38 HE2 -0.21 0.05 0.02 -0.04 2.99 2.80 1bbcA1 LYS 38 HE3 -0.93 -0.06 0.03 -0.04 2.99 2.00 1bbcA1 ASP 39 H 0.07 0.00 0.04 -0.55 8.40 7.97 1bbcA1 ASP 39 HA 0.07 0.28 0.47 -0.75 4.63 4.69 1bbcA1 ASP 39 HB2 0.16 0.19 -0.11 -0.04 2.71 2.92 1bbcA1 ASP 39 HB3 0.17 -0.10 0.06 -0.04 2.70 2.79 1bbcA1 ALA 40 H 0.08 0.26 0.14 -0.55 8.40 8.34 1bbcA1 ALA 40 HA 0.05 0.11 0.41 -0.75 4.34 4.15 1bbcA1 ALA 40 HB3 0.05 0.06 0.08 -0.04 1.41 1.56 1bbcA1 THR 41 H 0.10 0.16 -0.06 -0.55 8.28 7.94 1bbcA1 THR 41 HA 0.21 0.16 0.40 -0.75 4.39 4.40 1bbcA1 THR 41 HB -0.23 -0.10 0.03 -0.04 4.32 3.97 1bbcA1 THR 41 HG23 -0.24 0.02 -0.10 -0.04 1.22 0.87 1bbcA1 ASP 42 H 0.16 0.04 -0.46 -0.55 8.40 7.59 1bbcA1 ASP 42 HA 0.24 0.12 0.42 -0.75 4.63 4.65 1bbcA1 ASP 42 HB2 0.13 0.08 0.11 -0.04 2.71 2.99 1bbcA1 ASP 42 HB3 0.20 -0.08 0.18 -0.04 2.70 2.96 1bbcA1 ARG 43 H 0.08 0.28 -0.27 -0.55 8.46 8.00 1bbcA1 ARG 43 HA -0.02 0.09 0.69 -0.75 4.34 4.34 1bbcA1 ARG 43 HB2 -0.00 0.04 0.08 -0.04 1.90 1.97 1bbcA1 ARG 43 HB3 0.03 0.04 0.13 -0.04 1.80 1.95 1bbcA1 ARG 43 HG2 0.00 -0.00 -0.02 -0.04 1.67 1.61 1bbcA1 ARG 43 HG3 -0.02 0.01 -0.21 -0.04 1.67 1.41 1bbcA1 ARG 43 HD2 -0.01 0.02 -0.02 -0.04 3.22 3.16 1bbcA1 ARG 43 HD3 -0.03 0.01 -0.03 -0.04 3.22 3.14 1bbcA1 CYS 44 H 0.05 0.38 -0.18 -0.55 8.50 8.19 1bbcA1 CYS 44 HA -0.09 0.06 0.40 -0.75 4.58 4.19 1bbcA1 CYS 44 HB2 -0.10 0.17 -0.06 -0.04 2.97 2.94 1bbcA1 CYS 44 HB3 -0.43 0.01 0.10 -0.04 2.97 2.60 1bbcA1 CYS 45 H 0.11 0.14 -0.66 -0.55 8.50 7.55 1bbcA1 CYS 45 HA 0.15 0.14 0.64 -0.75 4.58 4.76 1bbcA1 CYS 45 HB2 0.23 0.08 -0.03 -0.04 2.97 3.20 1bbcA1 CYS 45 HB3 0.23 0.11 -0.41 -0.04 2.97 2.86 1bbcA1 VAL 46 H -0.00 0.22 -0.12 -0.55 8.24 7.79 1bbcA1 VAL 46 HA -0.10 0.11 0.50 -0.75 4.13 3.90 1bbcA1 VAL 46 HB -0.52 0.03 0.09 -0.04 2.12 1.68 1bbcA1 VAL 46 HG13 -0.11 0.15 0.27 -0.04 0.97 1.24 1bbcA1 VAL 46 HG23 -0.12 0.01 -0.25 -0.04 0.95 0.55 1bbcA1 THR 47 H -0.04 0.56 -0.14 -0.55 8.28 8.10 1bbcA1 THR 47 HA -0.05 0.12 0.42 -0.75 4.39 4.13 1bbcA1 THR 47 HB -0.06 0.08 0.02 -0.04 4.32 4.32 1bbcA1 THR 47 HG23 -0.05 -0.01 -0.04 -0.04 1.22 1.09 1bbcA1 HIS 48 H 0.01 0.13 -0.63 -0.55 8.41 7.38 1bbcA1 HIS 48 HA -0.19 0.02 0.35 -0.75 4.63 4.05 1bbcA1 HIS 48 HB2 -0.21 0.23 0.22 -0.04 3.26 3.46 1bbcA1 HIS 48 HB3 -0.16 0.10 0.16 -0.04 3.20 3.26 1bbcA1 HIS 48 HD2 -0.32 0.07 -0.21 -0.04 6.97 6.47 1bbcA1 HIS 48 HE1 -0.86 -0.02 -0.06 -0.04 7.75 6.77 1bbcA1 ASP 49 H -0.08 0.40 -0.40 -0.55 8.40 7.77 1bbcA1 ASP 49 HA -0.21 0.02 0.35 -0.75 4.63 4.04 1bbcA1 ASP 49 HB2 -0.03 0.09 0.22 -0.04 2.71 2.96 1bbcA1 ASP 49 HB3 -0.01 -0.06 0.00 -0.04 2.70 2.59 1bbcA1 CYS 50 H -0.06 0.45 -0.38 -0.55 8.50 7.96 1bbcA1 CYS 50 HA -0.02 -0.05 0.31 -0.75 4.58 4.07 1bbcA1 CYS 50 HB2 -0.05 0.10 0.19 -0.04 2.97 3.17 1bbcA1 CYS 50 HB3 -0.03 -0.02 0.01 -0.04 2.97 2.89 1bbcA1 CYS 51 H -0.07 0.43 -0.23 -0.55 8.50 8.08 1bbcA1 CYS 51 HA -0.01 0.01 0.46 -0.75 4.58 4.28 1bbcA1 CYS 51 HB2 -0.03 0.13 0.15 -0.04 2.97 3.17 1bbcA1 CYS 51 HB3 -0.01 0.07 0.10 -0.04 2.97 3.09 1bbcA1 TYR 52 H 0.03 0.50 -0.29 -0.55 8.29 7.98 1bbcA1 TYR 52 HA -0.11 -0.01 0.37 -0.75 4.56 4.05 1bbcA1 TYR 52 HB2 -0.18 0.23 0.16 -0.04 3.06 3.22 1bbcA1 TYR 52 HB3 -0.09 -0.09 -0.00 -0.04 2.98 2.76 1bbcA1 TYR 52 HD2 -0.21 -0.04 -0.05 -0.04 7.15 6.82 1bbcA1 TYR 52 HE2 -0.14 -0.06 -0.06 -0.04 6.85 6.54 1bbcA1 LYS 53 H 0.03 0.24 -0.28 -0.55 8.42 7.86 1bbcA1 LYS 53 HA 0.04 0.04 0.47 -0.75 4.32 4.12 1bbcA1 LYS 53 HB2 0.02 0.04 0.01 -0.04 1.87 1.90 1bbcA1 LYS 53 HB3 0.01 0.02 0.10 -0.04 1.79 1.88 1bbcA1 LYS 53 HG2 0.02 -0.04 -0.02 -0.04 1.46 1.37 1bbcA1 LYS 53 HG3 0.01 -0.04 -0.09 -0.04 1.46 1.30 1bbcA1 LYS 53 HD2 0.02 0.11 0.27 -0.04 1.69 2.05 1bbcA1 LYS 53 HD3 0.03 -0.04 0.02 -0.04 1.68 1.65 1bbcA1 LYS 53 HE2 0.01 -0.03 -0.04 -0.04 2.99 2.89 1bbcA1 LYS 53 HE3 0.01 0.02 -0.03 -0.04 2.99 2.95 1bbcA1 ARG 54 H 0.00 0.41 -0.09 -0.55 8.46 8.24 1bbcA1 ARG 54 HA -0.00 -0.02 0.40 -0.75 4.34 3.96 1bbcA1 ARG 54 HB2 -0.01 0.07 0.16 -0.04 1.90 2.08 1bbcA1 ARG 54 HB3 -0.02 0.15 0.07 -0.04 1.80 1.96 1bbcA1 ARG 54 HG2 -0.01 -0.03 0.02 -0.04 1.67 1.60 1bbcA1 ARG 54 HG3 -0.01 -0.04 0.05 -0.04 1.67 1.62 1bbcA1 ARG 54 HD2 -0.02 -0.02 -0.11 -0.04 3.22 3.03 1bbcA1 ARG 54 HD3 -0.02 -0.06 -0.01 -0.04 3.22 3.09 1bbcA1 LEU 55 H -0.02 0.25 -0.34 -0.55 8.37 7.71 1bbcA1 LEU 55 HA -0.03 -0.02 0.51 -0.75 4.35 4.06 1bbcA1 LEU 55 HB2 -0.09 0.10 0.08 -0.04 1.64 1.69 1bbcA1 LEU 55 HB3 -0.08 -0.09 0.16 -0.04 1.64 1.59 1bbcA1 LEU 55 HG -0.05 0.15 0.08 -0.04 1.64 1.77 1bbcA1 LEU 55 HD13 -0.21 -0.01 -0.02 -0.04 0.93 0.65 1bbcA1 LEU 55 HD23 -0.09 -0.04 -0.04 -0.04 0.89 0.68 1bbcA1 GLU 56 H -0.00 0.38 -1.10 -0.55 8.60 7.33 1bbcA1 GLU 56 HA 0.02 0.02 0.72 -0.75 4.29 4.29 1bbcA1 GLU 56 HB2 0.01 -0.14 0.10 -0.04 2.09 2.02 1bbcA1 GLU 56 HB3 0.01 0.62 0.23 -0.04 1.99 2.81 1bbcA1 GLU 56 HG2 0.00 -0.05 0.01 -0.04 2.34 2.26 1bbcA1 GLU 56 HG3 0.01 -0.11 -0.03 -0.04 2.34 2.16 1bbcA1 LYS 57 H 0.02 0.35 0.28 -0.55 8.42 8.51 1bbcA1 LYS 57 HA 0.01 0.00 0.31 -0.75 4.32 3.90 1bbcA1 LYS 57 HB2 0.00 0.26 -0.18 -0.04 1.87 1.92 1bbcA1 LYS 57 HB3 0.01 -0.10 0.08 -0.04 1.79 1.74 1bbcA1 LYS 57 HG2 0.01 -0.13 0.17 -0.04 1.46 1.46 1bbcA1 LYS 57 HG3 0.00 0.13 0.19 -0.04 1.46 1.74 1bbcA1 LYS 57 HD2 0.00 0.04 0.02 -0.04 1.69 1.71 1bbcA1 LYS 57 HD3 0.00 -0.08 0.02 -0.04 1.68 1.58 1bbcA1 LYS 57 HE2 0.00 -0.05 0.02 -0.04 2.99 2.92 1bbcA1 LYS 57 HE3 0.00 0.01 0.05 -0.04 2.99 3.01 1bbcA1 ARG 58 H 0.01 0.19 0.07 -0.55 8.46 8.19 1bbcA1 ARG 58 HA 0.03 0.15 0.60 -0.75 4.34 4.37 1bbcA1 ARG 58 HB2 0.01 0.00 0.15 -0.04 1.90 2.02 1bbcA1 ARG 58 HB3 0.01 0.02 0.13 -0.04 1.80 1.92 1bbcA1 ARG 58 HG2 0.01 0.04 -0.03 -0.04 1.67 1.64 1bbcA1 ARG 58 HG3 0.01 -0.06 0.08 -0.04 1.67 1.65 1bbcA1 ARG 58 HD2 0.01 0.01 0.02 -0.04 3.22 3.22 1bbcA1 ARG 58 HD3 0.01 -0.00 0.03 -0.04 3.22 3.22 1bbcA1 GLY 59 H 0.03 0.26 -1.19 -0.55 8.43 6.99 1bbcA1 GLY 59 HA2 0.03 -0.03 0.45 -0.51 4.01 3.95 1bbcA1 GLY 59 HA3 0.01 0.03 0.25 -0.51 4.01 3.80 1bbcA1 CYS 61 H 0.01 -0.01 0.06 -0.55 8.50 8.00 1bbcA1 CYS 61 HA -0.06 -0.14 0.35 -0.75 4.58 3.98 1bbcA1 CYS 61 HB2 -0.02 0.51 0.48 -0.04 2.97 3.91 1bbcA1 CYS 61 HB3 -0.05 0.19 0.32 -0.04 2.97 3.39 1bbcA1 GLY 67 H -0.13 -0.08 0.12 -0.55 8.43 7.79 1bbcA1 GLY 67 HA2 0.13 0.10 0.32 -0.51 4.01 4.05 1bbcA1 GLY 67 HA3 -0.92 -0.05 0.29 -0.51 4.01 2.82 1bbcA1 THR 68 H -0.38 -0.05 0.06 -0.55 8.28 7.36 1bbcA1 THR 68 HA -0.49 0.27 0.83 -0.75 4.39 4.24 1bbcA1 THR 68 HB -0.95 0.02 0.14 -0.04 4.32 3.48 1bbcA1 THR 68 HG23 -0.40 0.10 -0.03 -0.04 1.22 0.85 1bbcA1 LYS 69 H 0.11 0.22 0.17 -0.55 8.42 8.36 1bbcA1 LYS 69 HA 0.11 0.12 0.27 -0.75 4.32 4.06 1bbcA1 LYS 69 HB2 0.19 -0.02 0.16 -0.04 1.87 2.16 1bbcA1 LYS 69 HB3 0.26 0.10 0.15 -0.04 1.79 2.25 1bbcA1 LYS 69 HG2 0.26 -0.04 0.11 -0.04 1.46 1.74 1bbcA1 LYS 69 HG3 0.24 -0.01 -0.10 -0.04 1.46 1.55 1bbcA1 LYS 69 HD2 0.14 0.06 0.04 -0.04 1.69 1.89 1bbcA1 LYS 69 HD3 0.11 -0.01 0.01 -0.04 1.68 1.75 1bbcA1 LYS 69 HE2 0.20 -0.00 0.06 -0.04 2.99 3.21 1bbcA1 LYS 69 HE3 0.14 0.10 0.04 -0.04 2.99 3.22 1bbcA1 PHE 70 H 0.35 -0.09 -0.37 -0.55 8.34 7.68 1bbcA1 PHE 70 HA 0.01 0.17 0.75 -0.75 4.62 4.80 1bbcA1 PHE 70 HB2 0.00 0.02 0.05 -0.04 3.15 3.18 1bbcA1 PHE 70 HB3 0.01 0.02 -0.01 -0.04 3.06 3.04 1bbcA1 PHE 70 HD2 -0.01 -0.04 -0.04 -0.04 7.28 7.14 1bbcA1 PHE 70 HE2 -0.03 0.09 0.03 -0.04 7.38 7.43 1bbcA1 PHE 70 HZ -0.03 0.15 -0.01 -0.04 7.32 7.39 1bbcA1 LEU 71 H -0.68 0.21 -0.24 -0.55 8.37 7.12 1bbcA1 LEU 71 HA -0.29 0.01 0.72 -0.75 4.35 4.03 1bbcA1 LEU 71 HB2 -0.57 -0.19 -0.00 -0.04 1.64 0.84 1bbcA1 LEU 71 HB3 -0.45 0.18 -0.21 -0.04 1.64 1.11 1bbcA1 LEU 71 HG -0.04 0.12 -0.53 -0.04 1.64 1.15 1bbcA1 LEU 71 HD13 -0.08 -0.13 0.10 -0.04 0.93 0.77 1bbcA1 LEU 71 HD23 -0.15 -0.03 -0.17 -0.04 0.89 0.49 1bbcA1 SER 72 H -0.08 0.04 0.17 -0.55 8.46 8.04 1bbcA1 SER 72 HA -0.14 0.21 0.54 -0.75 4.49 4.34 1bbcA1 SER 72 HB2 -0.05 0.04 0.05 -0.04 3.95 3.94 1bbcA1 SER 72 HB3 -0.04 -0.05 0.11 -0.04 3.93 3.91 1bbcA1 TYR 73 H -0.27 0.33 0.21 -0.55 8.29 8.01 1bbcA1 TYR 73 HA -0.00 0.01 0.48 -0.75 4.56 4.29 1bbcA1 TYR 73 HB2 0.02 0.00 0.06 -0.04 3.06 3.10 1bbcA1 TYR 73 HB3 -0.03 0.09 -0.15 -0.04 2.98 2.86 1bbcA1 TYR 73 HD2 0.08 0.04 -0.47 -0.04 7.15 6.75 1bbcA1 TYR 73 HE2 0.13 0.02 -0.20 -0.04 6.85 6.76 1bbcA1 LYS 74 H 0.22 0.15 0.10 -0.55 8.42 8.34 1bbcA1 LYS 74 HA 0.05 0.21 0.96 -0.75 4.32 4.79 1bbcA1 LYS 74 HB2 0.04 -0.07 0.02 -0.04 1.87 1.82 1bbcA1 LYS 74 HB3 -0.02 0.09 0.07 -0.04 1.79 1.88 1bbcA1 LYS 74 HG2 0.00 0.08 -0.15 -0.04 1.46 1.35 1bbcA1 LYS 74 HG3 0.06 -0.14 -0.07 -0.04 1.46 1.27 1bbcA1 LYS 74 HD2 0.03 -0.07 0.01 -0.04 1.69 1.61 1bbcA1 LYS 74 HD3 0.01 0.00 0.01 -0.04 1.68 1.66 1bbcA1 LYS 74 HE2 -0.01 0.06 -0.03 -0.04 2.99 2.97 1bbcA1 LYS 74 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.92 1bbcA1 PHE 75 H -0.12 0.39 0.27 -0.55 8.34 8.33 1bbcA1 PHE 75 HA 0.07 0.06 0.90 -0.75 4.62 4.89 1bbcA1 PHE 75 HB2 0.08 0.14 -0.06 -0.04 3.15 3.27 1bbcA1 PHE 75 HB3 0.20 -0.02 -0.15 -0.04 3.06 3.04 1bbcA1 PHE 75 HD2 0.20 0.01 -0.35 -0.04 7.28 7.11 1bbcA1 PHE 75 HE2 0.04 -0.00 -0.11 -0.04 7.38 7.27 1bbcA1 PHE 75 HZ 0.06 -0.02 -0.15 -0.04 7.32 7.17 1bbcA1 SER 76 H 0.21 0.76 0.34 -0.55 8.46 9.22 1bbcA1 SER 76 HA -0.10 0.12 0.84 -0.75 4.49 4.60 1bbcA1 SER 76 HB2 0.04 0.03 -0.03 -0.04 3.95 3.95 1bbcA1 SER 76 HB3 -0.01 0.04 0.10 -0.04 3.93 4.01 1bbcA1 ASN 77 H 0.06 0.19 0.21 -0.55 8.53 8.44 1bbcA1 ASN 77 HA 0.15 0.24 0.96 -0.75 4.76 5.36 1bbcA1 ASN 77 HB2 0.15 0.08 0.02 -0.04 2.88 3.08 1bbcA1 ASN 77 HB3 0.31 -0.05 -0.05 -0.04 2.79 2.96 1bbcA1 ASN 77 HD21 0.03 -0.00 -0.01 -0.04 7.03 7.01 1bbcA1 ASN 77 HD22 0.06 -0.03 0.03 -0.04 7.74 7.76 1bbcA1 SER 78 H 0.06 0.86 0.38 -0.55 8.46 9.21 1bbcA1 SER 78 HA 0.03 0.09 0.45 -0.75 4.49 4.31 1bbcA1 SER 78 HB2 0.02 -0.10 0.12 -0.04 3.95 3.95 1bbcA1 SER 78 HB3 0.03 0.21 -0.26 -0.04 3.93 3.87 1bbcA1 GLY 79 H 0.02 0.20 0.09 -0.55 8.43 8.19 1bbcA1 GLY 79 HA2 0.01 0.12 0.41 -0.51 4.01 4.04 1bbcA1 GLY 79 HA3 0.01 0.05 0.38 -0.51 4.01 3.94 1bbcA1 SER 80 H 0.02 0.39 -0.77 -0.55 8.46 7.56 1bbcA1 SER 80 HA 0.01 0.14 0.53 -0.75 4.49 4.42 1bbcA1 SER 80 HB2 0.02 0.02 -0.25 -0.04 3.95 3.70 1bbcA1 SER 80 HB3 0.01 0.01 0.03 -0.04 3.93 3.95 1bbcA1 ARG 81 H 0.02 0.18 0.25 -0.55 8.46 8.36 1bbcA1 ARG 81 HA 0.01 0.06 0.41 -0.75 4.34 4.07 1bbcA1 ARG 81 HB2 0.00 0.02 -0.15 -0.04 1.90 1.73 1bbcA1 ARG 81 HB3 0.01 0.12 0.58 -0.04 1.80 2.46 1bbcA1 ARG 81 HG2 -0.01 0.01 0.14 -0.04 1.67 1.76 1bbcA1 ARG 81 HG3 -0.01 0.00 0.07 -0.04 1.67 1.69 1bbcA1 ARG 81 HD2 -0.02 0.14 0.15 -0.04 3.22 3.46 1bbcA1 ARG 81 HD3 -0.03 -0.02 0.06 -0.04 3.22 3.19 1bbcA1 ILE 82 H 0.01 0.28 0.24 -0.55 8.25 8.23 1bbcA1 ILE 82 HA 0.12 0.15 0.81 -0.75 4.18 4.51 1bbcA1 ILE 82 HB -0.04 0.00 -0.05 -0.04 1.89 1.76 1bbcA1 ILE 82 HG12 -0.02 -0.04 -0.09 -0.04 1.49 1.30 1bbcA1 ILE 82 HG13 -0.11 0.00 -0.09 -0.04 1.21 0.97 1bbcA1 ILE 82 HG23 -0.01 -0.01 -0.24 -0.04 0.93 0.63 1bbcA1 ILE 82 HD13 0.09 0.02 -0.20 -0.04 0.88 0.75 1bbcA1 THR 83 H 0.17 0.68 0.28 -0.55 8.28 8.87 1bbcA1 THR 83 HA 0.04 0.12 0.76 -0.75 4.39 4.56 1bbcA1 THR 83 HB 0.08 -0.02 0.08 -0.04 4.32 4.42 1bbcA1 THR 83 HG23 0.04 -0.01 -0.20 -0.04 1.22 1.01 1bbcA1 CYS 84 H 0.03 0.18 0.13 -0.55 8.50 8.30 1bbcA1 CYS 84 HA 0.16 0.01 0.73 -0.75 4.58 4.72 1bbcA1 CYS 84 HB2 -0.01 0.02 0.16 -0.04 2.97 3.10 1bbcA1 CYS 84 HB3 -0.02 0.07 0.06 -0.04 2.97 3.04 1bbcA1 ALA 85 H 0.12 0.47 0.30 -0.55 8.40 8.75 1bbcA1 ALA 85 HA 0.04 0.14 0.42 -0.75 4.34 4.18 1bbcA1 ALA 85 HB3 0.05 -0.06 -0.01 -0.04 1.41 1.34 1bbcA1 LYS 86 H 0.03 0.02 0.07 -0.55 8.42 7.98 1bbcA1 LYS 86 HA 0.01 0.03 0.31 -0.75 4.32 3.92 1bbcA1 LYS 86 HB2 0.03 -0.02 0.10 -0.04 1.87 1.94 1bbcA1 LYS 86 HB3 0.02 -0.22 0.15 -0.04 1.79 1.70 1bbcA1 LYS 86 HG2 0.01 0.06 0.09 -0.04 1.46 1.58 1bbcA1 LYS 86 HG3 0.01 0.04 0.06 -0.04 1.46 1.53 1bbcA1 LYS 86 HD2 0.01 -0.16 0.12 -0.04 1.69 1.62 1bbcA1 LYS 86 HD3 0.01 0.07 0.05 -0.04 1.68 1.76 1bbcA1 LYS 86 HE2 0.01 0.07 0.02 -0.04 2.99 3.05 1bbcA1 LYS 86 HE3 0.02 0.00 0.03 -0.04 2.99 3.00 1bbcA1 GLN 88 H 0.01 -0.12 0.13 -0.55 8.47 7.94 1bbcA1 GLN 88 HA -0.00 0.34 0.80 -0.75 4.36 4.74 1bbcA1 GLN 88 HB2 -0.00 0.18 -0.21 -0.04 2.15 2.08 1bbcA1 GLN 88 HB3 -0.00 -0.13 -0.07 -0.04 2.02 1.77 1bbcA1 GLN 88 HG2 -0.01 0.07 -0.07 -0.04 2.40 2.35 1bbcA1 GLN 88 HG3 -0.01 0.02 -0.08 -0.04 2.39 2.28 1bbcA1 GLN 88 HE21 -0.01 -0.04 -0.06 -0.04 6.97 6.82 1bbcA1 GLN 88 HE22 -0.00 -0.01 -0.08 -0.04 7.69 7.55 1bbcA1 ASP 89 H -0.00 0.01 0.14 -0.55 8.40 8.00 1bbcA1 ASP 89 HA -0.01 0.03 0.42 -0.75 4.63 4.32 1bbcA1 ASP 89 HB2 -0.00 0.08 0.15 -0.04 2.71 2.90 1bbcA1 ASP 89 HB3 -0.00 -0.01 0.06 -0.04 2.70 2.71 1bbcA1 SER 90 H -0.02 0.10 0.18 -0.55 8.46 8.19 1bbcA1 SER 90 HA -0.03 0.19 0.34 -0.75 4.49 4.25 1bbcA1 SER 90 HB2 -0.02 0.04 0.15 -0.04 3.95 4.08 1bbcA1 SER 90 HB3 -0.02 -0.07 0.19 -0.04 3.93 3.98 1bbcA1 CYS 91 H -0.03 0.05 0.00 -0.55 8.50 7.97 1bbcA1 CYS 91 HA -0.07 0.17 0.45 -0.75 4.58 4.38 1bbcA1 CYS 91 HB2 -0.05 -0.07 0.16 -0.04 2.97 2.97 1bbcA1 CYS 91 HB3 -0.08 0.08 0.07 -0.04 2.97 2.99 1bbcA1 ARG 92 H -0.04 0.04 -0.23 -0.55 8.46 7.69 1bbcA1 ARG 92 HA -0.05 0.11 0.28 -0.75 4.34 3.93 1bbcA1 ARG 92 HB2 0.02 -0.01 -0.04 -0.04 1.90 1.83 1bbcA1 ARG 92 HB3 0.10 0.02 0.12 -0.04 1.80 2.00 1bbcA1 ARG 92 HG2 -0.02 0.12 -0.01 -0.04 1.67 1.72 1bbcA1 ARG 92 HG3 -0.02 -0.18 0.03 -0.04 1.67 1.46 1bbcA1 ARG 92 HD2 0.01 -0.11 0.01 -0.04 3.22 3.09 1bbcA1 ARG 92 HD3 0.04 0.12 0.05 -0.04 3.22 3.39 1bbcA1 SER 93 H -0.05 0.36 -0.46 -0.55 8.46 7.77 1bbcA1 SER 93 HA -0.07 0.04 0.40 -0.75 4.49 4.10 1bbcA1 SER 93 HB2 -0.04 0.07 0.16 -0.04 3.95 4.10 1bbcA1 SER 93 HB3 -0.04 -0.07 0.03 -0.04 3.93 3.80 1bbcA1 GLN 94 H -0.08 0.42 -0.07 -0.55 8.47 8.19 1bbcA1 GLN 94 HA -0.08 0.04 0.36 -0.75 4.36 3.92 1bbcA1 GLN 94 HB2 -0.08 0.12 0.22 -0.04 2.15 2.37 1bbcA1 GLN 94 HB3 -0.07 -0.00 0.04 -0.04 2.02 1.95 1bbcA1 GLN 94 HG2 -0.05 -0.04 0.03 -0.04 2.40 2.30 1bbcA1 GLN 94 HG3 -0.05 0.18 0.13 -0.04 2.39 2.61 1bbcA1 GLN 94 HE21 -0.03 -0.01 -0.05 -0.04 6.97 6.83 1bbcA1 GLN 94 HE22 -0.04 -0.00 -0.19 -0.04 7.69 7.41 1bbcA1 LEU 95 H -0.15 0.57 -0.02 -0.55 8.37 8.21 1bbcA1 LEU 95 HA -0.18 0.03 0.40 -0.75 4.35 3.86 1bbcA1 LEU 95 HB2 -0.19 0.11 0.05 -0.04 1.64 1.58 1bbcA1 LEU 95 HB3 -0.16 -0.04 0.01 -0.04 1.64 1.40 1bbcA1 LEU 95 HG -0.05 -0.04 -0.26 -0.04 1.64 1.25 1bbcA1 LEU 95 HD13 -0.40 -0.01 -0.00 -0.04 0.93 0.47 1bbcA1 LEU 95 HD23 -0.06 0.08 -0.15 -0.04 0.89 0.72 1bbcA1 CYS 96 H -0.44 0.49 -0.33 -0.55 8.50 7.67 1bbcA1 CYS 96 HA -1.07 -0.02 0.30 -0.75 4.58 3.03 1bbcA1 CYS 96 HB2 -0.96 0.03 0.05 -0.04 2.97 2.05 1bbcA1 CYS 96 HB3 -0.31 0.17 0.12 -0.04 2.97 2.91 1bbcA1 GLU 97 H -0.20 0.26 -0.66 -0.55 8.60 7.46 1bbcA1 GLU 97 HA -0.11 -0.03 0.24 -0.75 4.29 3.64 1bbcA1 GLU 97 HB2 -0.08 -0.04 0.09 -0.04 2.09 2.01 1bbcA1 GLU 97 HB3 -0.10 0.16 0.27 -0.04 1.99 2.27 1bbcA1 GLU 97 HG2 -0.06 -0.08 -0.44 -0.04 2.34 1.72 1bbcA1 GLU 97 HG3 -0.06 -0.07 -0.02 -0.04 2.34 2.15 1bbcA1 CYS 98 H -0.09 0.47 -0.04 -0.55 8.50 8.29 1bbcA1 CYS 98 HA -0.02 0.02 0.52 -0.75 4.58 4.34 1bbcA1 CYS 98 HB2 0.09 0.08 0.14 -0.04 2.97 3.24 1bbcA1 CYS 98 HB3 0.13 -0.04 -0.08 -0.04 2.97 2.93 1bbcA1 ASP 99 H -0.05 0.55 -0.04 -0.55 8.40 8.31 1bbcA1 ASP 99 HA -0.46 0.02 0.47 -0.75 4.63 3.91 1bbcA1 ASP 99 HB2 -0.04 0.09 -0.01 -0.04 2.71 2.70 1bbcA1 ASP 99 HB3 0.14 -0.07 -0.10 -0.04 2.70 2.62 1bbcA1 LYS 100 H -0.12 0.64 -0.18 -0.55 8.42 8.21 1bbcA1 LYS 100 HA -0.09 -0.02 0.39 -0.75 4.32 3.84 1bbcA1 LYS 100 HB2 -0.12 0.28 0.07 -0.04 1.87 2.06 1bbcA1 LYS 100 HB3 -0.09 0.05 -0.09 -0.04 1.79 1.62 1bbcA1 LYS 100 HG2 -0.08 -0.08 -0.03 -0.04 1.46 1.23 1bbcA1 LYS 100 HG3 -0.11 -0.05 -0.10 -0.04 1.46 1.16 1bbcA1 LYS 100 HD2 -0.05 -0.02 -0.08 -0.04 1.69 1.50 1bbcA1 LYS 100 HD3 -0.06 0.01 -0.09 -0.04 1.68 1.50 1bbcA1 LYS 100 HE2 -0.04 -0.10 0.01 -0.04 2.99 2.82 1bbcA1 LYS 100 HE3 -0.02 0.13 0.05 -0.04 2.99 3.11 1bbcA1 ALA 101 H -0.09 0.50 -0.23 -0.55 8.40 8.03 1bbcA1 ALA 101 HA -0.09 -0.00 0.51 -0.75 4.34 4.00 1bbcA1 ALA 101 HB3 -0.08 0.06 0.17 -0.04 1.41 1.52 1bbcA1 ALA 102 H -0.18 0.61 -0.11 -0.55 8.40 8.18 1bbcA1 ALA 102 HA -0.43 -0.01 0.36 -0.75 4.34 3.51 1bbcA1 ALA 102 HB3 -0.58 0.02 0.14 -0.04 1.41 0.94 1bbcA1 ALA 103 H -0.12 0.46 -0.33 -0.55 8.40 7.87 1bbcA1 ALA 103 HA -0.09 0.00 0.46 -0.75 4.34 3.96 1bbcA1 ALA 103 HB3 0.02 0.00 -0.02 -0.04 1.41 1.37 1bbcA1 THR 104 H -0.13 0.55 -0.11 -0.55 8.28 8.04 1bbcA1 THR 104 HA -0.05 0.10 0.76 -0.75 4.39 4.45 1bbcA1 THR 104 HB -0.04 -0.04 0.09 -0.04 4.32 4.28 1bbcA1 THR 104 HG23 -0.05 0.03 0.03 -0.04 1.22 1.19 1bbcA1 CYS 105 H -0.19 0.55 -0.13 -0.55 8.50 8.19 1bbcA1 CYS 105 HA -0.08 0.00 0.40 -0.75 4.58 4.16 1bbcA1 CYS 105 HB2 -0.15 0.07 0.10 -0.04 2.97 2.94 1bbcA1 CYS 105 HB3 -0.34 0.18 0.21 -0.04 2.97 2.97 1bbcA1 PHE 106 H -0.29 0.51 -0.15 -0.55 8.34 7.86 1bbcA1 PHE 106 HA -0.10 -0.06 0.21 -0.75 4.62 3.93 1bbcA1 PHE 106 HB2 -0.35 0.08 0.07 -0.04 3.15 2.90 1bbcA1 PHE 106 HB3 -0.58 -0.04 -0.13 -0.04 3.06 2.28 1bbcA1 PHE 106 HD2 -0.33 -0.10 -0.01 -0.04 7.28 6.81 1bbcA1 PHE 106 HE2 -0.15 0.03 -0.05 -0.04 7.38 7.16 1bbcA1 PHE 106 HZ 0.04 0.03 -0.05 -0.04 7.32 7.31 1bbcA1 ALA 107 H 0.01 0.30 -0.48 -0.55 8.40 7.68 1bbcA1 ALA 107 HA 0.01 0.00 0.34 -0.75 4.34 3.94 1bbcA1 ALA 107 HB3 -0.01 0.03 0.00 -0.04 1.41 1.38 1bbcA1 ARG 108 H 0.00 0.41 -0.42 -0.55 8.46 7.90 1bbcA1 ARG 108 HA 0.01 0.06 0.45 -0.75 4.34 4.09 1bbcA1 ARG 108 HB2 0.00 0.08 0.16 -0.04 1.90 2.10 1bbcA1 ARG 108 HB3 0.00 -0.09 0.05 -0.04 1.80 1.72 1bbcA1 ARG 108 HG2 -0.01 -0.04 0.02 -0.04 1.67 1.60 1bbcA1 ARG 108 HG3 -0.02 0.25 0.02 -0.04 1.67 1.88 1bbcA1 ARG 108 HD2 -0.01 -0.05 0.00 -0.04 3.22 3.13 1bbcA1 ARG 108 HD3 -0.02 -0.02 -0.02 -0.04 3.22 3.12 1bbcA1 ASN 109 H 0.05 0.55 -0.14 -0.55 8.53 8.45 1bbcA1 ASN 109 HA 0.05 0.08 0.62 -0.75 4.76 4.76 1bbcA1 ASN 109 HB2 0.10 0.06 0.04 -0.04 2.88 3.04 1bbcA1 ASN 109 HB3 0.08 -0.19 0.10 -0.04 2.79 2.74 1bbcA1 ASN 109 HD21 0.01 -0.04 -0.02 -0.04 7.03 6.94 1bbcA1 ASN 109 HD22 0.04 0.33 -0.04 -0.04 7.74 8.03 1bbcA1 LYS 110 H 0.05 0.41 -0.48 -0.55 8.42 7.85 1bbcA1 LYS 110 HA 0.11 0.09 0.49 -0.75 4.32 4.25 1bbcA1 LYS 110 HB2 0.02 0.15 0.08 -0.04 1.87 2.09 1bbcA1 LYS 110 HB3 0.00 -0.03 -0.09 -0.04 1.79 1.64 1bbcA1 LYS 110 HG2 0.04 -0.06 -0.05 -0.04 1.46 1.35 1bbcA1 LYS 110 HG3 0.02 0.09 0.04 -0.04 1.46 1.56 1bbcA1 LYS 110 HD2 -0.06 -0.08 -0.01 -0.04 1.69 1.49 1bbcA1 LYS 110 HD3 -0.06 -0.08 -0.04 -0.04 1.68 1.46 1bbcA1 LYS 110 HE2 -0.03 0.32 0.14 -0.04 2.99 3.38 1bbcA1 LYS 110 HE3 -0.02 -0.03 0.15 -0.04 2.99 3.05 1bbcA1 THR 111 H 0.04 0.22 0.04 -0.55 8.28 8.03 1bbcA1 THR 111 HA 0.04 0.12 0.43 -0.75 4.39 4.22 1bbcA1 THR 111 HB 0.02 0.00 0.07 -0.04 4.32 4.38 1bbcA1 THR 111 HG23 0.02 0.02 0.08 -0.04 1.22 1.29 1bbcA1 THR 112 H 0.08 0.05 -0.68 -0.55 8.28 7.18 1bbcA1 THR 112 HA 0.04 0.22 0.75 -0.75 4.39 4.65 1bbcA1 THR 112 HB 0.05 -0.02 0.10 -0.04 4.32 4.40 1bbcA1 THR 112 HG23 0.04 0.01 -0.11 -0.04 1.22 1.11 1bbcA1 TYR 113 H 0.18 0.33 -0.30 -0.55 8.29 7.95 1bbcA1 TYR 113 HA 0.06 -0.12 0.44 -0.75 4.56 4.18 1bbcA1 TYR 113 HB2 -0.02 0.05 0.21 -0.04 3.06 3.27 1bbcA1 TYR 113 HB3 -0.02 0.18 0.17 -0.04 2.98 3.28 1bbcA1 TYR 113 HD2 -0.19 -0.02 -0.17 -0.04 7.15 6.74 1bbcA1 TYR 113 HE2 -0.58 0.02 -0.13 -0.04 6.85 6.12 1bbcA1 ASN 114 H -0.13 0.08 0.18 -0.55 8.53 8.11 1bbcA1 ASN 114 HA -0.17 0.18 0.92 -0.75 4.76 4.94 1bbcA1 ASN 114 HB2 -0.26 0.23 -0.01 -0.04 2.88 2.80 1bbcA1 ASN 114 HB3 -0.76 -0.09 0.17 -0.04 2.79 2.07 1bbcA1 ASN 114 HD21 -0.37 0.03 0.01 -0.04 7.03 6.65 1bbcA1 ASN 114 HD22 -0.56 0.05 0.01 -0.04 7.74 7.20 1bbcA1 LYS 115 H -0.10 0.29 0.13 -0.55 8.42 8.19 1bbcA1 LYS 115 HA -0.13 0.10 0.34 -0.75 4.32 3.88 1bbcA1 LYS 115 HB2 -0.01 0.03 0.10 -0.04 1.87 1.95 1bbcA1 LYS 115 HB3 0.05 0.06 0.09 -0.04 1.79 1.95 1bbcA1 LYS 115 HG2 -0.01 0.03 0.12 -0.04 1.46 1.56 1bbcA1 LYS 115 HG3 -0.05 -0.01 0.03 -0.04 1.46 1.38 1bbcA1 LYS 115 HD2 0.00 0.03 0.02 -0.04 1.69 1.70 1bbcA1 LYS 115 HD3 -0.00 0.00 -0.01 -0.04 1.68 1.64 1bbcA1 LYS 115 HE2 0.02 0.00 0.00 -0.04 2.99 2.98 1bbcA1 LYS 115 HE3 0.05 -0.02 0.02 -0.04 2.99 3.00 1bbcA1 LYS 116 H -0.30 0.04 -0.44 -0.55 8.42 7.17 1bbcA1 LYS 116 HA -0.08 0.11 0.32 -0.75 4.32 3.92 1bbcA1 LYS 116 HB2 -0.14 0.02 0.06 -0.04 1.87 1.77 1bbcA1 LYS 116 HB3 -0.45 -0.06 0.04 -0.04 1.79 1.28 1bbcA1 LYS 116 HG2 -0.15 0.01 -0.05 -0.04 1.46 1.23 1bbcA1 LYS 116 HG3 -0.01 0.03 -0.40 -0.04 1.46 1.05 1bbcA1 LYS 116 HD2 0.04 0.01 0.09 -0.04 1.69 1.79 1bbcA1 LYS 116 HD3 0.04 -0.00 0.01 -0.04 1.68 1.69 1bbcA1 LYS 116 HE2 0.19 0.00 0.01 -0.04 2.99 3.15 1bbcA1 LYS 116 HE3 0.42 -0.00 -0.04 -0.04 2.99 3.33 1bbcA1 TYR 117 H -0.54 0.38 -0.23 -0.55 8.29 7.36 1bbcA1 TYR 117 HA -0.37 0.22 0.66 -0.75 4.56 4.32 1bbcA1 TYR 117 HB2 -1.54 0.08 0.10 -0.04 3.06 1.66 1bbcA1 TYR 117 HB3 -1.10 -0.20 0.22 -0.04 2.98 1.85 1bbcA1 TYR 117 HD2 -0.54 0.03 -0.12 -0.04 7.15 6.47 1bbcA1 TYR 117 HE2 -0.19 0.04 -0.06 -0.04 6.85 6.61 1bbcA1 GLN 118 H -0.31 0.23 -0.36 -0.55 8.47 7.49 1bbcA1 GLN 118 HA -0.20 0.04 0.25 -0.75 4.36 3.70 1bbcA1 GLN 118 HB2 -0.20 -0.05 0.10 -0.04 2.15 1.97 1bbcA1 GLN 118 HB3 -0.44 -0.00 0.00 -0.04 2.02 1.54 1bbcA1 GLN 118 HG2 -0.91 0.10 -0.12 -0.04 2.40 1.42 1bbcA1 GLN 118 HG3 -0.13 0.05 0.08 -0.04 2.39 2.35 1bbcA1 GLN 118 HE21 0.05 -0.07 -0.13 -0.04 6.97 6.78 1bbcA1 GLN 118 HE22 -0.06 0.10 -0.47 -0.04 7.69 7.21 1bbcA1 TYR 119 H -0.08 0.19 -0.41 -0.55 8.29 7.43 1bbcA1 TYR 119 HA 0.05 0.15 0.62 -0.75 4.56 4.63 1bbcA1 TYR 119 HB2 -0.04 -0.02 0.14 -0.04 3.06 3.10 1bbcA1 TYR 119 HB3 -0.11 -0.02 0.06 -0.04 2.98 2.87 1bbcA1 TYR 119 HD2 -0.29 0.02 -0.03 -0.04 7.15 6.81 1bbcA1 TYR 119 HE2 -0.17 -0.02 -0.05 -0.04 6.85 6.56 1bbcA1 TYR 120 H 0.18 0.58 -0.11 -0.55 8.29 8.39 1bbcA1 TYR 120 HA -0.00 0.08 0.95 -0.75 4.56 4.83 1bbcA1 TYR 120 HB2 -0.15 0.13 0.14 -0.04 3.06 3.14 1bbcA1 TYR 120 HB3 -0.11 0.28 0.11 -0.04 2.98 3.22 1bbcA1 TYR 120 HD2 -0.12 0.09 -0.14 -0.04 7.15 6.94 1bbcA1 TYR 120 HE2 -0.16 -0.01 -0.04 -0.04 6.85 6.60 1bbcA1 SER 121 H -0.16 0.18 0.04 -0.55 8.46 7.98 1bbcA1 SER 121 HA -0.04 0.00 0.34 -0.75 4.49 4.05 1bbcA1 SER 121 HB2 0.05 0.03 0.04 -0.04 3.95 4.03 1bbcA1 SER 121 HB3 -0.00 -0.09 0.04 -0.04 3.93 3.83 1bbcA1 ASN 122 H -0.02 0.13 0.17 -0.55 8.53 8.26 1bbcA1 ASN 122 HA -0.10 0.18 0.42 -0.75 4.76 4.51 1bbcA1 ASN 122 HB2 -0.01 0.06 0.10 -0.04 2.88 3.00 1bbcA1 ASN 122 HB3 0.00 -0.01 0.04 -0.04 2.79 2.78 1bbcA1 ASN 122 HD21 -0.02 -0.01 -0.09 -0.04 7.03 6.86 1bbcA1 ASN 122 HD22 -0.01 -0.01 -0.03 -0.04 7.74 7.65 1bbcA1 LYS 123 H 0.05 0.02 -0.22 -0.55 8.42 7.72 1bbcA1 LYS 123 HA 0.01 0.01 0.27 -0.75 4.32 3.86 1bbcA1 LYS 123 HB2 -0.53 0.09 -0.19 -0.04 1.87 1.19 1bbcA1 LYS 123 HB3 -0.16 0.01 0.06 -0.04 1.79 1.66 1bbcA1 LYS 123 HG2 0.03 -0.18 -0.07 -0.04 1.46 1.19 1bbcA1 LYS 123 HG3 -0.14 0.05 -0.05 -0.04 1.46 1.28 1bbcA1 LYS 123 HD2 -0.09 0.04 0.01 -0.04 1.69 1.61 1bbcA1 LYS 123 HD3 -0.03 -0.02 0.03 -0.04 1.68 1.61 1bbcA1 LYS 123 HE2 -0.05 0.02 0.00 -0.04 2.99 2.93 1bbcA1 LYS 123 HE3 -0.03 -0.04 0.01 -0.04 2.99 2.89 1bbcA1 HIS 124 H 0.33 -0.04 -1.41 -0.55 8.41 6.75 1bbcA1 HIS 124 HA -0.04 0.12 0.63 -0.75 4.63 4.58 1bbcA1 HIS 124 HB2 -0.04 -0.03 0.09 -0.04 3.26 3.24 1bbcA1 HIS 124 HB3 -0.05 0.06 -0.19 -0.04 3.20 2.98 1bbcA1 HIS 124 HD2 -0.04 -0.01 -0.04 -0.04 6.97 6.82 1bbcA1 HIS 124 HE1 -0.28 -0.12 -0.12 -0.04 7.75 7.19 1bbcA1 CYS 125 H -0.03 0.18 0.16 -0.55 8.50 8.26 1bbcA1 CYS 125 HA -0.07 0.07 0.61 -0.75 4.58 4.44 1bbcA1 CYS 125 HB2 -0.06 -0.09 0.11 -0.04 2.97 2.88 1bbcA1 CYS 125 HB3 -0.06 0.40 -0.07 -0.04 2.97 3.20 1bbcA1 ARG 126 H -0.00 0.19 0.12 -0.55 8.46 8.21 1bbcA1 ARG 126 HA 0.02 0.24 1.17 -0.75 4.34 5.01 1bbcA1 ARG 126 HB2 0.02 0.02 0.01 -0.04 1.90 1.91 1bbcA1 ARG 126 HB3 0.02 -0.03 -0.04 -0.04 1.80 1.71 1bbcA1 ARG 126 HG2 0.03 -0.04 -0.05 -0.04 1.67 1.56 1bbcA1 ARG 126 HG3 0.02 -0.00 0.03 -0.04 1.67 1.68 1bbcA1 ARG 126 HD2 0.05 0.11 -0.32 -0.04 3.22 3.01 1bbcA1 ARG 126 HD3 0.05 0.04 -0.19 -0.04 3.22 3.07 1bbcA1 GLY 127 H 0.02 0.28 0.15 -0.55 8.43 8.34 1bbcA1 GLY 127 HA2 0.02 0.02 0.30 -0.51 4.01 3.85 1bbcA1 GLY 127 HA3 0.03 0.18 0.84 -0.51 4.01 4.55 1bbcA1 SER 128 H 0.03 0.16 0.10 -0.55 8.46 8.20 1bbcA1 SER 128 HA 0.03 0.16 0.76 -0.75 4.49 4.69 1bbcA1 SER 128 HB2 0.02 0.04 -0.12 -0.04 3.95 3.86 1bbcA1 SER 128 HB3 0.02 0.01 0.09 -0.04 3.93 4.01 1bbcA1 THR 129 H 0.04 0.11 0.11 -0.55 8.28 7.99 1bbcA1 THR 129 HA 0.10 0.29 0.50 -0.75 4.39 4.53 1bbcA1 THR 129 HB 0.04 -0.07 0.14 -0.04 4.32 4.39 1bbcA1 THR 129 HG23 0.04 0.00 -0.19 -0.04 1.22 1.03 1bbcA1 PRO 130 HA -0.01 -0.07 0.36 -0.51 4.44 4.21 1bbcA1 PRO 130 HB2 -0.09 0.00 0.09 -0.04 2.28 2.24 1bbcA1 PRO 130 HB3 -0.04 -0.01 0.04 -0.04 2.02 1.97 1bbcA1 PRO 130 HG2 -0.17 -0.06 0.15 -0.04 2.03 1.91 1bbcA1 PRO 130 HG3 -0.02 -0.01 0.11 -0.04 2.03 2.06 1bbcA1 PRO 130 HD2 -0.08 -0.02 0.15 -0.04 3.68 3.69 1bbcA1 PRO 130 HD3 0.07 0.63 0.38 -0.04 3.65 4.69 1bbcA1 ARG 131 H -0.01 0.08 0.21 -0.55 8.46 8.19 1bbcA1 ARG 131 HA -0.01 -0.02 0.28 -0.75 4.34 3.84 1bbcA1 ARG 131 HB2 -0.01 -0.02 0.11 -0.04 1.90 1.95 1bbcA1 ARG 131 HB3 -0.01 -0.03 -0.07 -0.04 1.80 1.65 1bbcA1 ARG 131 HG2 0.00 0.06 0.10 -0.04 1.67 1.79 1bbcA1 ARG 131 HG3 -0.00 -0.01 0.04 -0.04 1.67 1.65 1bbcA1 ARG 131 HD2 -0.00 -0.09 0.07 -0.04 3.22 3.16 1bbcA1 ARG 131 HD3 0.00 0.05 0.04 -0.04 3.22 3.27 1bbcA1 CYS 132 H -0.01 0.08 0.05 -0.55 8.50 8.08 1bbcA1 CYS 132 HA -0.02 0.20 0.39 -0.75 4.58 4.40 1bbcA1 CYS 132 HB2 -0.01 -0.02 0.10 -0.04 2.97 3.00 1bbcA1 CYS 132 HB3 -0.01 0.04 0.08 -0.04 2.97 3.03