============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 19 0.900 14.805 14.354 -5.775 -99.200 -91.000 PHE 28 1.000 9.263 0.687 0.293 -99.200 -91.000 PHE 29 1.000 11.605 3.433 8.902 -99.200 -91.000 TRP 32 1.040 6.344 -3.286 13.209 -99.200 -91.000 TRP6 32 1.020 7.271 -4.988 11.869 -99.200 -91.000 PHE 43 1.000 19.253 3.604 3.097 -99.200 -91.000 TYR 50 0.840 28.330 4.096 -2.942 -99.200 -91.000 PHE 54 1.000 21.930 6.434 -0.419 -99.200 -91.000 TYR 69 0.840 7.473 0.889 -5.150 -99.200 -91.000 PHE 77 1.000 17.841 -1.601 2.995 -99.200 -91.000 PHE 104 1.000 20.327 -2.048 -10.827 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2xbqA1 SER 2 HA -0.06 0.11 0.14 -0.75 4.49 3.93 2xbqA1 SER 2 HB2 -0.04 -0.06 0.09 -0.04 3.95 3.90 2xbqA1 SER 2 HB3 -0.03 0.03 0.06 -0.04 3.93 3.95 2xbqA1 GLU 3 H 0.06 0.37 0.23 -0.55 8.60 8.72 2xbqA1 GLU 3 HA 0.01 0.20 0.96 -0.75 4.29 4.71 2xbqA1 GLU 3 HB2 0.03 -0.07 0.18 -0.04 2.09 2.19 2xbqA1 GLU 3 HB3 0.00 -0.07 -0.01 -0.04 1.99 1.87 2xbqA1 GLU 3 HG2 0.04 0.04 0.01 -0.04 2.34 2.39 2xbqA1 GLU 3 HG3 0.05 0.08 -0.18 -0.04 2.34 2.25 2xbqA1 LEU 4 H 0.00 0.26 0.04 -0.55 8.37 8.13 2xbqA1 LEU 4 HA 0.08 0.30 0.81 -0.75 4.35 4.78 2xbqA1 LEU 4 HB2 -0.08 0.07 -0.07 -0.04 1.64 1.52 2xbqA1 LEU 4 HB3 -0.03 -0.00 0.08 -0.04 1.64 1.65 2xbqA1 LEU 4 HG 0.04 -0.06 -0.28 -0.04 1.64 1.30 2xbqA1 LEU 4 HD13 0.12 0.02 -0.20 -0.04 0.93 0.83 2xbqA1 LEU 4 HD23 -0.03 -0.00 -0.07 -0.04 0.89 0.74 2xbqA1 ILE 5 H 0.05 0.67 0.32 -0.55 8.25 8.75 2xbqA1 ILE 5 HA 0.01 0.19 0.90 -0.75 4.18 4.54 2xbqA1 ILE 5 HB -0.02 -0.04 0.05 -0.04 1.89 1.83 2xbqA1 ILE 5 HG12 0.00 0.08 -0.19 -0.04 1.49 1.34 2xbqA1 ILE 5 HG13 -0.02 -0.02 -0.29 -0.04 1.21 0.84 2xbqA1 ILE 5 HG23 0.00 -0.01 -0.19 -0.04 0.93 0.69 2xbqA1 ILE 5 HD13 -0.10 0.00 -0.10 -0.04 0.88 0.64 2xbqA1 GLU 6 H 0.02 0.25 0.16 -0.55 8.60 8.48 2xbqA1 GLU 6 HA 0.04 0.11 1.00 -0.75 4.29 4.68 2xbqA1 GLU 6 HB2 0.02 0.01 0.02 -0.04 2.09 2.10 2xbqA1 GLU 6 HB3 0.03 0.03 0.16 -0.04 1.99 2.17 2xbqA1 GLU 6 HG2 0.07 0.06 -0.07 -0.04 2.34 2.36 2xbqA1 GLU 6 HG3 0.11 -0.00 0.05 -0.04 2.34 2.46 2xbqA1 LEU 7 H 0.01 0.52 0.28 -0.55 8.37 8.63 2xbqA1 LEU 7 HA 0.00 0.15 0.64 -0.75 4.35 4.39 2xbqA1 LEU 7 HB2 -0.04 -0.01 0.04 -0.04 1.64 1.60 2xbqA1 LEU 7 HB3 -0.01 -0.16 0.05 -0.04 1.64 1.47 2xbqA1 LEU 7 HG -0.04 0.13 -0.07 -0.04 1.64 1.62 2xbqA1 LEU 7 HD13 -0.06 -0.04 -0.20 -0.04 0.93 0.59 2xbqA1 LEU 7 HD23 -0.01 0.02 -0.24 -0.04 0.89 0.62 2xbqA1 LYS 8 H 0.01 0.01 0.19 -0.55 8.42 8.07 2xbqA1 LYS 8 HA 0.01 0.24 0.97 -0.75 4.32 4.79 2xbqA1 LYS 8 HB2 0.01 -0.03 0.10 -0.04 1.87 1.91 2xbqA1 LYS 8 HB3 0.01 0.04 0.03 -0.04 1.79 1.83 2xbqA1 LYS 8 HG2 0.01 0.07 -0.16 -0.04 1.46 1.34 2xbqA1 LYS 8 HG3 0.01 0.00 -0.10 -0.04 1.46 1.34 2xbqA1 LYS 8 HD2 0.01 -0.01 0.00 -0.04 1.69 1.66 2xbqA1 LYS 8 HD3 0.01 0.00 -0.01 -0.04 1.68 1.65 2xbqA1 LYS 8 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 2xbqA1 LYS 8 HE3 0.02 0.00 -0.03 -0.04 2.99 2.94 2xbqA1 GLN 9 H 0.01 0.06 0.19 -0.55 8.47 8.19 2xbqA1 GLN 9 HA 0.01 0.29 0.79 -0.75 4.36 4.69 2xbqA1 GLN 9 HB2 0.01 0.03 0.15 -0.04 2.15 2.29 2xbqA1 GLN 9 HB3 0.01 0.11 -0.30 -0.04 2.02 1.80 2xbqA1 GLN 9 HG2 0.01 -0.06 -0.06 -0.04 2.40 2.26 2xbqA1 GLN 9 HG3 0.01 -0.01 -0.23 -0.04 2.39 2.12 2xbqA1 GLN 9 HE21 0.01 0.01 -0.01 -0.04 6.97 6.94 2xbqA1 GLN 9 HE22 0.01 0.04 -0.03 -0.04 7.69 7.67 2xbqA1 ASP 10 H 0.02 0.24 0.23 -0.55 8.40 8.34 2xbqA1 ASP 10 HA 0.04 -0.09 0.51 -0.75 4.63 4.33 2xbqA1 ASP 10 HB2 0.02 0.12 0.18 -0.04 2.71 2.99 2xbqA1 ASP 10 HB3 0.03 0.10 0.01 -0.04 2.70 2.79 2xbqA1 GLY 11 H 0.05 0.04 0.19 -0.55 8.43 8.16 2xbqA1 GLY 11 HA2 0.04 0.04 0.40 -0.51 4.01 3.97 2xbqA1 GLY 11 HA3 0.03 0.30 0.74 -0.51 4.01 4.57 2xbqA1 ASP 12 H 0.02 0.60 -0.12 -0.55 8.40 8.35 2xbqA1 ASP 12 HA 0.02 0.13 0.42 -0.75 4.63 4.45 2xbqA1 ASP 12 HB2 0.01 0.01 0.15 -0.04 2.71 2.83 2xbqA1 ASP 12 HB3 0.01 0.02 0.02 -0.04 2.70 2.71 2xbqA1 LEU 13 H 0.03 0.04 -0.15 -0.55 8.37 7.75 2xbqA1 LEU 13 HA -0.00 0.13 0.27 -0.75 4.35 3.98 2xbqA1 LEU 13 HB2 -0.02 -0.01 -0.01 -0.04 1.64 1.56 2xbqA1 LEU 13 HB3 0.07 -0.03 0.00 -0.04 1.64 1.64 2xbqA1 LEU 13 HG 0.04 0.03 -0.24 -0.04 1.64 1.44 2xbqA1 LEU 13 HD13 -0.09 0.01 -0.08 -0.04 0.93 0.72 2xbqA1 LEU 13 HD23 -0.09 0.02 -0.12 -0.04 0.89 0.66 2xbqA1 GLU 14 H 0.06 0.01 -0.27 -0.55 8.60 7.85 2xbqA1 GLU 14 HA 0.06 0.12 0.43 -0.75 4.29 4.15 2xbqA1 GLU 14 HB2 0.04 0.07 0.12 -0.04 2.09 2.28 2xbqA1 GLU 14 HB3 0.04 0.08 0.03 -0.04 1.99 2.10 2xbqA1 GLU 14 HG2 0.05 0.10 0.01 -0.04 2.34 2.47 2xbqA1 GLU 14 HG3 0.09 0.05 -0.03 -0.04 2.34 2.42 2xbqA1 SER 15 H 0.04 0.40 -0.18 -0.55 8.46 8.18 2xbqA1 SER 15 HA 0.03 0.00 0.46 -0.75 4.49 4.23 2xbqA1 SER 15 HB2 0.03 0.02 0.01 -0.04 3.95 3.98 2xbqA1 SER 15 HB3 0.03 0.00 0.07 -0.04 3.93 3.98 2xbqA1 LEU 16 H 0.05 0.49 -0.17 -0.55 8.37 8.19 2xbqA1 LEU 16 HA 0.17 0.00 0.38 -0.75 4.35 4.14 2xbqA1 LEU 16 HB2 0.03 0.00 0.09 -0.04 1.64 1.71 2xbqA1 LEU 16 HB3 0.02 0.14 0.16 -0.04 1.64 1.92 2xbqA1 LEU 16 HG -0.06 0.00 -0.22 -0.04 1.64 1.32 2xbqA1 LEU 16 HD13 -0.14 0.00 -0.09 -0.04 0.93 0.66 2xbqA1 LEU 16 HD23 -0.05 -0.03 -0.12 -0.04 0.89 0.64 2xbqA1 LEU 17 H 0.06 0.55 -0.17 -0.55 8.37 8.27 2xbqA1 LEU 17 HA 0.07 0.10 0.28 -0.75 4.35 4.06 2xbqA1 LEU 17 HB2 0.06 0.06 0.10 -0.04 1.64 1.81 2xbqA1 LEU 17 HB3 0.05 0.01 -0.02 -0.04 1.64 1.63 2xbqA1 LEU 17 HG 0.04 0.13 0.02 -0.04 1.64 1.79 2xbqA1 LEU 17 HD13 0.10 -0.01 -0.10 -0.04 0.93 0.87 2xbqA1 LEU 17 HD23 0.01 -0.01 -0.09 -0.04 0.89 0.76 2xbqA1 GLU 18 H 0.05 0.35 -0.25 -0.55 8.60 8.20 2xbqA1 GLU 18 HA 0.03 0.00 0.27 -0.75 4.29 3.84 2xbqA1 GLU 18 HB2 0.02 0.00 0.09 -0.04 2.09 2.16 2xbqA1 GLU 18 HB3 0.03 0.00 0.14 -0.04 1.99 2.12 2xbqA1 GLU 18 HG2 0.00 0.03 -0.21 -0.04 2.34 2.12 2xbqA1 GLU 18 HG3 0.01 0.00 0.03 -0.04 2.34 2.34 2xbqA1 GLN 19 H 0.05 0.43 -0.27 -0.55 8.47 8.15 2xbqA1 GLN 19 HA -0.08 0.10 0.66 -0.75 4.36 4.29 2xbqA1 GLN 19 HB2 0.00 0.02 0.09 -0.04 2.15 2.22 2xbqA1 GLN 19 HB3 -0.19 -0.02 0.13 -0.04 2.02 1.90 2xbqA1 GLN 19 HG2 -0.03 0.00 -0.02 -0.04 2.40 2.31 2xbqA1 GLN 19 HG3 0.00 0.01 0.00 -0.04 2.39 2.37 2xbqA1 GLN 19 HE21 0.01 -0.02 -0.03 -0.04 6.97 6.89 2xbqA1 GLN 19 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.61 2xbqA1 HIS 20 H 0.09 0.38 -0.48 -0.55 8.41 7.86 2xbqA1 HIS 20 HA 0.01 0.13 0.75 -0.75 4.63 4.77 2xbqA1 HIS 20 HB2 0.00 0.03 0.01 -0.04 3.26 3.27 2xbqA1 HIS 20 HB3 0.01 -0.04 0.07 -0.04 3.20 3.19 2xbqA1 HIS 20 HD2 0.01 0.01 -0.06 -0.04 6.97 6.89 2xbqA1 HIS 20 HE1 0.01 -0.08 -0.08 -0.04 7.75 7.56 2xbqA1 LYS 21 H 0.00 0.20 -0.15 -0.55 8.42 7.92 2xbqA1 LYS 21 HA 0.04 0.10 0.07 -0.75 4.32 3.77 2xbqA1 LYS 21 HB2 0.02 -0.05 0.04 -0.04 1.87 1.84 2xbqA1 LYS 21 HB3 0.01 0.09 0.10 -0.04 1.79 1.96 2xbqA1 LYS 21 HG2 -0.01 0.05 0.05 -0.04 1.46 1.51 2xbqA1 LYS 21 HG3 0.01 -0.03 -0.02 -0.04 1.46 1.38 2xbqA1 LYS 21 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.61 2xbqA1 LYS 21 HD3 0.00 0.03 0.04 -0.04 1.68 1.70 2xbqA1 LYS 21 HE2 -0.01 0.02 0.01 -0.04 2.99 2.97 2xbqA1 LYS 21 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 2xbqA1 ASN 22 H 0.03 0.08 -0.26 -0.55 8.53 7.83 2xbqA1 ASN 22 HA 0.02 0.17 0.85 -0.75 4.76 5.05 2xbqA1 ASN 22 HB2 0.02 0.00 0.10 -0.04 2.88 2.96 2xbqA1 ASN 22 HB3 0.02 0.03 0.19 -0.04 2.79 2.99 2xbqA1 ASN 22 HD21 0.01 -0.01 -0.05 -0.04 7.03 6.94 2xbqA1 ASN 22 HD22 0.02 0.04 0.00 -0.04 7.74 7.75 2xbqA1 LYS 23 H 0.04 0.46 -0.21 -0.55 8.42 8.16 2xbqA1 LYS 23 HA 0.03 0.12 0.51 -0.75 4.32 4.23 2xbqA1 LYS 23 HB2 0.08 -0.03 -0.07 -0.04 1.87 1.80 2xbqA1 LYS 23 HB3 0.04 0.05 0.03 -0.04 1.79 1.86 2xbqA1 LYS 23 HG2 0.05 0.06 0.14 -0.04 1.46 1.66 2xbqA1 LYS 23 HG3 0.05 0.10 -0.17 -0.04 1.46 1.40 2xbqA1 LYS 23 HD2 0.06 -0.01 -0.07 -0.04 1.69 1.63 2xbqA1 LYS 23 HD3 0.10 -0.06 -0.12 -0.04 1.68 1.56 2xbqA1 LYS 23 HE2 0.07 -0.10 -0.30 -0.04 2.99 2.62 2xbqA1 LYS 23 HE3 0.06 0.17 -0.18 -0.04 2.99 3.00 2xbqA1 LEU 24 H 0.02 0.16 0.19 -0.55 8.37 8.19 2xbqA1 LEU 24 HA -0.02 0.13 0.68 -0.75 4.35 4.39 2xbqA1 LEU 24 HB2 0.02 0.11 0.05 -0.04 1.64 1.77 2xbqA1 LEU 24 HB3 -0.03 -0.03 0.14 -0.04 1.64 1.68 2xbqA1 LEU 24 HG -0.12 -0.05 -0.45 -0.04 1.64 0.98 2xbqA1 LEU 24 HD13 -0.02 0.03 -0.10 -0.04 0.93 0.80 2xbqA1 LEU 24 HD23 -0.04 -0.00 -0.19 -0.04 0.89 0.62 2xbqA1 VAL 25 H -0.06 0.63 0.42 -0.55 8.24 8.67 2xbqA1 VAL 25 HA -0.14 0.21 0.97 -0.75 4.13 4.42 2xbqA1 VAL 25 HB -0.05 -0.03 0.15 -0.04 2.12 2.15 2xbqA1 VAL 25 HG13 -0.09 -0.04 -0.20 -0.04 0.97 0.60 2xbqA1 VAL 25 HG23 -0.03 0.04 -0.10 -0.04 0.95 0.82 2xbqA1 VAL 26 H -0.25 0.77 0.34 -0.55 8.24 8.55 2xbqA1 VAL 26 HA -0.06 0.28 1.14 -0.75 4.13 4.74 2xbqA1 VAL 26 HB -0.46 -0.03 0.10 -0.04 2.12 1.69 2xbqA1 VAL 26 HG13 0.19 -0.02 -0.24 -0.04 0.97 0.85 2xbqA1 VAL 26 HG23 -0.33 0.01 -0.26 -0.04 0.95 0.34 2xbqA1 VAL 27 H 0.01 0.69 0.33 -0.55 8.24 8.72 2xbqA1 VAL 27 HA -0.04 0.23 0.97 -0.75 4.13 4.53 2xbqA1 VAL 27 HB -0.17 -0.04 0.13 -0.04 2.12 2.00 2xbqA1 VAL 27 HG13 -0.79 -0.03 -0.32 -0.04 0.97 -0.20 2xbqA1 VAL 27 HG23 -0.17 0.02 -0.18 -0.04 0.95 0.58 2xbqA1 ASP 28 H -0.16 0.81 0.36 -0.55 8.40 8.87 2xbqA1 ASP 28 HA -0.67 0.13 0.70 -0.75 4.63 4.03 2xbqA1 ASP 28 HB2 -1.22 0.02 0.02 -0.04 2.71 1.49 2xbqA1 ASP 28 HB3 -0.46 0.02 0.26 -0.04 2.70 2.48 2xbqA1 PHE 29 H -0.08 0.78 0.34 -0.55 8.34 8.82 2xbqA1 PHE 29 HA -0.12 0.18 0.91 -0.75 4.62 4.83 2xbqA1 PHE 29 HB2 -0.19 0.06 0.29 -0.04 3.15 3.27 2xbqA1 PHE 29 HB3 -0.15 -0.03 0.05 -0.04 3.06 2.89 2xbqA1 PHE 29 HD2 -0.14 0.08 -0.03 -0.04 7.28 7.14 2xbqA1 PHE 29 HE2 -0.22 -0.04 -0.17 -0.04 7.38 6.91 2xbqA1 PHE 29 HZ -0.63 -0.01 -0.13 -0.04 7.32 6.51 2xbqA1 PHE 30 H -0.18 0.65 0.39 -0.55 8.34 8.64 2xbqA1 PHE 30 HA -0.27 0.08 0.85 -0.75 4.62 4.53 2xbqA1 PHE 30 HB2 -0.24 -0.01 0.06 -0.04 3.15 2.91 2xbqA1 PHE 30 HB3 -0.28 0.04 -0.29 -0.04 3.06 2.50 2xbqA1 PHE 30 HD2 -0.21 0.13 -0.21 -0.04 7.28 6.95 2xbqA1 PHE 30 HE2 -0.11 -0.01 -0.29 -0.04 7.38 6.94 2xbqA1 PHE 30 HZ -0.07 0.06 -0.12 -0.04 7.32 7.15 2xbqA1 ALA 31 H -0.27 0.27 0.21 -0.55 8.40 8.07 2xbqA1 ALA 31 HA -0.68 0.06 0.66 -0.75 4.34 3.63 2xbqA1 ALA 31 HB3 -1.46 0.03 0.04 -0.04 1.41 -0.03 2xbqA1 THR 32 H -0.35 0.15 0.15 -0.55 8.28 7.69 2xbqA1 THR 32 HA 0.02 0.15 0.38 -0.75 4.39 4.18 2xbqA1 THR 32 HB 0.04 0.10 0.04 -0.04 4.32 4.46 2xbqA1 THR 32 HG23 -0.01 -0.00 0.04 -0.04 1.22 1.20 2xbqA1 TRP 33 H -0.67 -0.03 -0.19 -0.55 7.97 6.54 2xbqA1 TRP 33 HA 0.02 0.21 0.55 -0.75 4.62 4.64 2xbqA1 TRP 33 HB2 0.01 0.05 0.11 -0.04 3.23 3.35 2xbqA1 TRP 33 HB3 0.00 0.04 0.05 -0.04 3.23 3.29 2xbqA1 TRP 33 HD1 -0.02 0.02 0.02 -0.04 7.22 7.20 2xbqA1 TRP 33 HE1 -0.04 0.02 -0.01 -0.04 10.20 10.13 2xbqA1 TRP 33 HE3 0.01 0.02 -0.37 -0.04 7.59 7.20 2xbqA1 TRP 33 HZ2 -0.03 0.05 -0.06 -0.04 7.44 7.36 2xbqA1 TRP 33 HZ3 -0.00 0.00 -0.04 -0.04 7.13 7.05 2xbqA1 TRP 33 HH2 -0.02 0.08 -0.04 -0.04 7.19 7.16 2xbqA1 CYS 34 H -0.28 0.31 -0.53 -0.55 8.50 7.44 2xbqA1 CYS 34 HA 0.15 0.13 0.36 -0.75 4.58 4.46 2xbqA1 CYS 34 HB2 -0.83 0.01 -0.03 -0.04 2.97 2.07 2xbqA1 CYS 34 HB3 -0.42 0.10 0.16 -0.04 2.97 2.78 2xbqA1 GLY 35 H 0.11 0.22 0.24 -0.55 8.43 8.45 2xbqA1 GLY 35 HA2 0.04 0.12 0.51 -0.51 4.01 4.17 2xbqA1 GLY 35 HA3 0.05 0.11 0.37 -0.51 4.01 4.03 2xbqA1 PRO 36 HA 0.03 0.10 0.54 -0.51 4.44 4.59 2xbqA1 PRO 36 HB2 0.03 0.07 0.12 -0.04 2.28 2.46 2xbqA1 PRO 36 HB3 0.05 0.03 0.18 -0.04 2.02 2.23 2xbqA1 PRO 36 HG2 0.05 0.10 0.13 -0.04 2.03 2.28 2xbqA1 PRO 36 HG3 0.04 0.08 0.10 -0.04 2.03 2.21 2xbqA1 PRO 36 HD2 0.06 0.07 0.15 -0.04 3.68 3.92 2xbqA1 PRO 36 HD3 0.06 0.12 0.20 -0.04 3.65 3.99 2xbqA1 CYS 37 H -0.02 0.14 -0.58 -0.55 8.50 7.49 2xbqA1 CYS 37 HA -0.03 0.02 0.30 -0.75 4.58 4.11 2xbqA1 CYS 37 HB2 -0.06 0.32 0.11 -0.04 2.97 3.29 2xbqA1 CYS 37 HB3 -0.04 -0.00 -0.01 -0.04 2.97 2.88 2xbqA1 LYS 38 H -0.02 0.36 -0.15 -0.55 8.42 8.05 2xbqA1 LYS 38 HA -0.05 0.04 0.49 -0.75 4.32 4.04 2xbqA1 LYS 38 HB2 0.00 0.10 0.13 -0.04 1.87 2.06 2xbqA1 LYS 38 HB3 -0.01 -0.01 0.04 -0.04 1.79 1.77 2xbqA1 LYS 38 HG2 -0.02 -0.05 0.02 -0.04 1.46 1.38 2xbqA1 LYS 38 HG3 -0.01 0.13 0.09 -0.04 1.46 1.63 2xbqA1 LYS 38 HD2 0.02 -0.02 0.00 -0.04 1.69 1.65 2xbqA1 LYS 38 HD3 0.01 -0.02 0.00 -0.04 1.68 1.63 2xbqA1 LYS 38 HE2 0.02 0.01 -0.17 -0.04 2.99 2.81 2xbqA1 LYS 38 HE3 0.04 -0.03 -0.04 -0.04 2.99 2.92 2xbqA1 THR 39 H 0.01 0.30 -0.19 -0.55 8.28 7.85 2xbqA1 THR 39 HA 0.01 0.08 0.45 -0.75 4.39 4.17 2xbqA1 THR 39 HB 0.03 0.04 0.19 -0.04 4.32 4.54 2xbqA1 THR 39 HG23 0.02 -0.01 -0.05 -0.04 1.22 1.14 2xbqA1 ILE 40 H 0.03 0.46 -0.12 -0.55 8.25 8.08 2xbqA1 ILE 40 HA 0.05 0.05 0.42 -0.75 4.18 3.95 2xbqA1 ILE 40 HB 0.09 0.05 0.07 -0.04 1.89 2.05 2xbqA1 ILE 40 HG12 0.14 -0.04 -0.07 -0.04 1.49 1.48 2xbqA1 ILE 40 HG13 0.06 -0.02 0.00 -0.04 1.21 1.21 2xbqA1 ILE 40 HG23 0.17 0.02 -0.09 -0.04 0.93 0.99 2xbqA1 ILE 40 HD13 0.08 0.01 -0.26 -0.04 0.88 0.67 2xbqA1 ALA 41 H -0.01 0.41 -0.31 -0.55 8.40 7.95 2xbqA1 ALA 41 HA 0.03 -0.06 0.29 -0.75 4.34 3.85 2xbqA1 ALA 41 HB3 -0.09 0.06 0.09 -0.04 1.41 1.42 2xbqA1 PRO 42 HA -0.00 0.07 0.45 -0.51 4.44 4.44 2xbqA1 PRO 42 HB2 -0.01 0.03 0.02 -0.04 2.28 2.28 2xbqA1 PRO 42 HB3 -0.01 0.04 0.09 -0.04 2.02 2.09 2xbqA1 PRO 42 HG2 0.01 0.06 0.05 -0.04 2.03 2.11 2xbqA1 PRO 42 HG3 -0.00 0.06 0.07 -0.04 2.03 2.11 2xbqA1 PRO 42 HD2 0.01 0.24 -0.25 -0.04 3.68 3.64 2xbqA1 PRO 42 HD3 -0.01 0.13 0.10 -0.04 3.65 3.82 2xbqA1 LEU 43 H 0.04 0.29 -0.37 -0.55 8.37 7.78 2xbqA1 LEU 43 HA 0.01 0.00 0.48 -0.75 4.35 4.09 2xbqA1 LEU 43 HB2 0.06 0.00 0.10 -0.04 1.64 1.76 2xbqA1 LEU 43 HB3 0.03 0.00 0.04 -0.04 1.64 1.67 2xbqA1 LEU 43 HG 0.02 0.00 0.04 -0.04 1.64 1.66 2xbqA1 LEU 43 HD13 0.02 -0.00 -0.01 -0.04 0.93 0.90 2xbqA1 LEU 43 HD23 0.01 0.00 -0.05 -0.04 0.89 0.81 2xbqA1 PHE 44 H 0.21 0.63 -0.02 -0.55 8.34 8.61 2xbqA1 PHE 44 HA 0.01 0.02 0.50 -0.75 4.62 4.39 2xbqA1 PHE 44 HB2 0.12 -0.03 0.01 -0.04 3.15 3.21 2xbqA1 PHE 44 HB3 0.04 0.12 0.08 -0.04 3.06 3.26 2xbqA1 PHE 44 HD2 0.05 -0.00 -0.11 -0.04 7.28 7.17 2xbqA1 PHE 44 HE2 0.19 -0.01 -0.19 -0.04 7.38 7.32 2xbqA1 PHE 44 HZ 0.18 0.12 -0.05 -0.04 7.32 7.53 2xbqA1 LYS 45 H 0.06 0.51 -0.15 -0.55 8.42 8.28 2xbqA1 LYS 45 HA -0.21 0.02 0.34 -0.75 4.32 3.71 2xbqA1 LYS 45 HB2 -0.02 -0.03 0.06 -0.04 1.87 1.83 2xbqA1 LYS 45 HB3 -0.04 0.11 0.15 -0.04 1.79 1.96 2xbqA1 LYS 45 HG2 -0.09 0.04 -0.17 -0.04 1.46 1.20 2xbqA1 LYS 45 HG3 -0.10 -0.02 0.00 -0.04 1.46 1.31 2xbqA1 LYS 45 HD2 -0.04 -0.04 -0.03 -0.04 1.69 1.54 2xbqA1 LYS 45 HD3 -0.04 0.01 -0.03 -0.04 1.68 1.58 2xbqA1 LYS 45 HE2 -0.06 0.03 -0.05 -0.04 2.99 2.87 2xbqA1 LYS 45 HE3 -0.04 -0.01 -0.03 -0.04 2.99 2.86 2xbqA1 GLU 46 H -0.07 0.45 -0.18 -0.55 8.60 8.25 2xbqA1 GLU 46 HA -0.12 0.04 0.35 -0.75 4.29 3.81 2xbqA1 GLU 46 HB2 -0.05 0.03 0.16 -0.04 2.09 2.20 2xbqA1 GLU 46 HB3 -0.06 -0.02 0.02 -0.04 1.99 1.89 2xbqA1 GLU 46 HG2 -0.05 -0.02 0.02 -0.04 2.34 2.25 2xbqA1 GLU 46 HG3 -0.04 0.27 0.10 -0.04 2.34 2.62 2xbqA1 LEU 47 H -0.15 0.42 -0.20 -0.55 8.37 7.89 2xbqA1 LEU 47 HA -0.03 0.02 0.43 -0.75 4.35 4.02 2xbqA1 LEU 47 HB2 -0.21 0.12 0.11 -0.04 1.64 1.61 2xbqA1 LEU 47 HB3 0.11 -0.03 -0.04 -0.04 1.64 1.63 2xbqA1 LEU 47 HG 0.02 0.12 0.03 -0.04 1.64 1.76 2xbqA1 LEU 47 HD13 0.08 -0.02 -0.09 -0.04 0.93 0.86 2xbqA1 LEU 47 HD23 0.17 -0.01 -0.03 -0.04 0.89 0.98 2xbqA1 SER 48 H -0.74 0.46 -0.24 -0.55 8.46 7.38 2xbqA1 SER 48 HA -2.04 0.03 0.42 -0.75 4.49 2.14 2xbqA1 SER 48 HB2 -0.64 0.01 0.04 -0.04 3.95 3.32 2xbqA1 SER 48 HB3 -1.05 -0.05 0.09 -0.04 3.93 2.87 2xbqA1 GLU 49 H -0.30 0.33 -0.44 -0.55 8.60 7.65 2xbqA1 GLU 49 HA -0.14 0.11 0.53 -0.75 4.29 4.04 2xbqA1 GLU 49 HB2 -0.14 0.09 0.10 -0.04 2.09 2.10 2xbqA1 GLU 49 HB3 -0.11 -0.06 0.12 -0.04 1.99 1.90 2xbqA1 GLU 49 HG2 -0.10 -0.02 -0.03 -0.04 2.34 2.15 2xbqA1 GLU 49 HG3 -0.17 -0.01 -0.12 -0.04 2.34 2.00 2xbqA1 LYS 50 H -0.19 0.38 -0.35 -0.55 8.42 7.70 2xbqA1 LYS 50 HA -0.21 0.12 0.80 -0.75 4.32 4.27 2xbqA1 LYS 50 HB2 -0.20 -0.02 -0.00 -0.04 1.87 1.61 2xbqA1 LYS 50 HB3 -0.22 0.06 0.15 -0.04 1.79 1.74 2xbqA1 LYS 50 HG2 -1.30 -0.01 -0.15 -0.04 1.46 -0.04 2xbqA1 LYS 50 HG3 -0.41 -0.02 0.08 -0.04 1.46 1.08 2xbqA1 LYS 50 HD2 -0.15 -0.01 -0.03 -0.04 1.69 1.46 2xbqA1 LYS 50 HD3 -0.09 -0.04 -0.04 -0.04 1.68 1.47 2xbqA1 LYS 50 HE2 -0.20 -0.00 -0.03 -0.04 2.99 2.71 2xbqA1 LYS 50 HE3 -0.18 0.01 -0.01 -0.04 2.99 2.77 2xbqA1 TYR 51 H -0.02 0.37 0.03 -0.55 8.29 8.12 2xbqA1 TYR 51 HA 0.03 0.11 0.86 -0.75 4.56 4.81 2xbqA1 TYR 51 HB2 0.26 0.06 0.00 -0.04 3.06 3.34 2xbqA1 TYR 51 HB3 0.14 -0.03 -0.15 -0.04 2.98 2.90 2xbqA1 TYR 51 HD2 0.04 0.06 -0.03 -0.04 7.15 7.18 2xbqA1 TYR 51 HE2 0.01 -0.03 -0.05 -0.04 6.85 6.74 2xbqA1 ASP 52 H 0.17 0.13 0.07 -0.55 8.40 8.23 2xbqA1 ASP 52 HA 0.11 0.26 0.71 -0.75 4.63 4.95 2xbqA1 ASP 52 HB2 0.05 0.03 0.10 -0.04 2.71 2.85 2xbqA1 ASP 52 HB3 0.08 -0.04 0.23 -0.04 2.70 2.93 2xbqA1 ALA 53 H 0.28 0.63 0.06 -0.55 8.40 8.82 2xbqA1 ALA 53 HA 0.04 0.10 0.57 -0.75 4.34 4.29 2xbqA1 ALA 53 HB3 -0.10 0.02 -0.09 -0.04 1.41 1.20 2xbqA1 ILE 54 H -0.09 0.68 0.30 -0.55 8.25 8.60 2xbqA1 ILE 54 HA 0.04 0.00 0.91 -0.75 4.18 4.38 2xbqA1 ILE 54 HB -0.13 0.00 0.19 -0.04 1.89 1.91 2xbqA1 ILE 54 HG12 -0.15 0.00 -0.05 -0.04 1.49 1.25 2xbqA1 ILE 54 HG13 0.00 0.00 -0.15 -0.04 1.21 1.02 2xbqA1 ILE 54 HG23 -0.27 -0.01 -0.15 -0.04 0.93 0.45 2xbqA1 ILE 54 HD13 0.03 0.03 -0.16 -0.04 0.88 0.74 2xbqA1 PHE 55 H 0.24 0.71 0.34 -0.55 8.34 9.07 2xbqA1 PHE 55 HA 0.01 0.21 0.99 -0.75 4.62 5.07 2xbqA1 PHE 55 HB2 -0.17 0.14 0.28 -0.04 3.15 3.36 2xbqA1 PHE 55 HB3 -0.35 -0.08 -0.01 -0.04 3.06 2.58 2xbqA1 PHE 55 HD2 -0.86 0.06 -0.06 -0.04 7.28 6.39 2xbqA1 PHE 55 HE2 -0.17 0.02 -0.13 -0.04 7.38 7.06 2xbqA1 PHE 55 HZ -0.04 0.00 -0.23 -0.04 7.32 7.02 2xbqA1 VAL 56 H 0.23 0.61 0.41 -0.55 8.24 8.94 2xbqA1 VAL 56 HA 0.06 0.29 1.00 -0.75 4.13 4.73 2xbqA1 VAL 56 HB -0.08 -0.08 -0.05 -0.04 2.12 1.88 2xbqA1 VAL 56 HG13 -0.09 -0.01 -0.18 -0.04 0.97 0.65 2xbqA1 VAL 56 HG23 -0.07 0.02 -0.35 -0.04 0.95 0.51 2xbqA1 LYS 57 H 0.03 0.66 0.39 -0.55 8.42 8.96 2xbqA1 LYS 57 HA -0.03 0.23 0.98 -0.75 4.32 4.75 2xbqA1 LYS 57 HB2 0.05 -0.05 0.14 -0.04 1.87 1.97 2xbqA1 LYS 57 HB3 -0.01 -0.02 0.01 -0.04 1.79 1.73 2xbqA1 LYS 57 HG2 0.03 0.04 -0.14 -0.04 1.46 1.35 2xbqA1 LYS 57 HG3 0.14 0.01 -0.27 -0.04 1.46 1.30 2xbqA1 LYS 57 HD2 0.02 0.05 -0.13 -0.04 1.69 1.59 2xbqA1 LYS 57 HD3 -0.11 -0.01 -0.09 -0.04 1.68 1.42 2xbqA1 LYS 57 HE2 -0.86 -0.05 -0.08 -0.04 2.99 1.97 2xbqA1 LYS 57 HE3 -0.30 -0.00 -0.07 -0.04 2.99 2.58 2xbqA1 VAL 58 H -0.03 0.77 0.27 -0.55 8.24 8.71 2xbqA1 VAL 58 HA -0.08 0.12 0.87 -0.75 4.13 4.28 2xbqA1 VAL 58 HB -0.82 0.04 0.02 -0.04 2.12 1.31 2xbqA1 VAL 58 HG13 -0.06 -0.02 -0.27 -0.04 0.97 0.57 2xbqA1 VAL 58 HG23 -0.35 -0.01 -0.28 -0.04 0.95 0.28 2xbqA1 ASP 59 H -0.17 0.26 0.03 -0.55 8.40 7.97 2xbqA1 ASP 59 HA -1.24 0.22 0.69 -0.75 4.63 3.54 2xbqA1 ASP 59 HB2 -0.51 0.11 0.05 -0.04 2.71 2.32 2xbqA1 ASP 59 HB3 -0.22 0.05 0.16 -0.04 2.70 2.65 2xbqA1 VAL 60 H -0.38 0.70 0.36 -0.55 8.24 8.37 2xbqA1 VAL 60 HA -0.01 0.05 0.16 -0.75 4.13 3.58 2xbqA1 VAL 60 HB 0.02 0.04 0.05 -0.04 2.12 2.19 2xbqA1 VAL 60 HG13 0.02 0.05 -0.03 -0.04 0.97 0.97 2xbqA1 VAL 60 HG23 -0.05 0.04 -0.10 -0.04 0.95 0.80 2xbqA1 ASP 61 H -0.15 0.01 -0.37 -0.55 8.40 7.34 2xbqA1 ASP 61 HA 0.02 0.22 0.72 -0.75 4.63 4.84 2xbqA1 ASP 61 HB2 -0.02 -0.07 0.04 -0.04 2.71 2.62 2xbqA1 ASP 61 HB3 0.04 0.09 0.09 -0.04 2.70 2.88 2xbqA1 LYS 62 H -0.09 0.19 -0.21 -0.55 8.42 7.76 2xbqA1 LYS 62 HA -0.01 0.25 0.95 -0.75 4.32 4.75 2xbqA1 LYS 62 HB2 -0.06 -0.03 0.03 -0.04 1.87 1.77 2xbqA1 LYS 62 HB3 -0.02 0.20 0.05 -0.04 1.79 1.98 2xbqA1 LYS 62 HG2 -0.02 0.08 0.03 -0.04 1.46 1.51 2xbqA1 LYS 62 HG3 -0.05 -0.16 -0.08 -0.04 1.46 1.12 2xbqA1 LYS 62 HD2 -0.03 -0.09 0.03 -0.04 1.69 1.55 2xbqA1 LYS 62 HD3 -0.01 0.12 0.07 -0.04 1.68 1.82 2xbqA1 LYS 62 HE2 0.01 0.03 0.01 -0.04 2.99 3.01 2xbqA1 LYS 62 HE3 0.00 0.04 0.02 -0.04 2.99 3.02 2xbqA1 LEU 63 H -0.03 0.43 -0.09 -0.55 8.37 8.13 2xbqA1 LEU 63 HA 0.02 0.07 0.73 -0.75 4.35 4.42 2xbqA1 LEU 63 HB2 0.00 0.11 -0.03 -0.04 1.64 1.68 2xbqA1 LEU 63 HB3 0.05 -0.15 0.06 -0.04 1.64 1.56 2xbqA1 LEU 63 HG 0.01 -0.08 -0.39 -0.04 1.64 1.14 2xbqA1 LEU 63 HD13 -0.03 -0.03 -0.56 -0.04 0.93 0.28 2xbqA1 LEU 63 HD23 -0.00 -0.03 -0.17 -0.04 0.89 0.64 2xbqA1 GLU 64 H 0.02 0.28 -0.30 -0.55 8.60 8.05 2xbqA1 GLU 64 HA 0.03 0.26 0.27 -0.75 4.29 4.10 2xbqA1 GLU 64 HB2 0.02 -0.03 0.06 -0.04 2.09 2.09 2xbqA1 GLU 64 HB3 0.02 0.04 0.01 -0.04 1.99 2.02 2xbqA1 GLU 64 HG2 0.02 0.10 0.11 -0.04 2.34 2.53 2xbqA1 GLU 64 HG3 0.01 -0.06 -0.15 -0.04 2.34 2.11 2xbqA1 GLU 65 H 0.03 0.06 -0.12 -0.55 8.60 8.02 2xbqA1 GLU 65 HA 0.02 0.20 0.55 -0.75 4.29 4.30 2xbqA1 GLU 65 HB2 0.03 -0.07 0.06 -0.04 2.09 2.07 2xbqA1 GLU 65 HB3 0.02 0.08 0.07 -0.04 1.99 2.11 2xbqA1 GLU 65 HG2 0.02 -0.06 0.01 -0.04 2.34 2.26 2xbqA1 GLU 65 HG3 0.01 0.07 0.01 -0.04 2.34 2.39 2xbqA1 THR 66 H 0.08 -0.00 -0.22 -0.55 8.28 7.58 2xbqA1 THR 66 HA 0.16 0.10 0.56 -0.75 4.39 4.46 2xbqA1 THR 66 HB 0.17 0.15 0.03 -0.04 4.32 4.63 2xbqA1 THR 66 HG23 0.32 0.02 -0.13 -0.04 1.22 1.38 2xbqA1 ALA 67 H 0.11 0.52 -0.09 -0.55 8.40 8.39 2xbqA1 ALA 67 HA -0.14 0.01 0.41 -0.75 4.34 3.87 2xbqA1 ALA 67 HB3 0.02 0.04 0.08 -0.04 1.41 1.52 2xbqA1 ARG 68 H 0.02 0.41 -0.22 -0.55 8.46 8.12 2xbqA1 ARG 68 HA -0.03 0.05 0.35 -0.75 4.34 3.96 2xbqA1 ARG 68 HB2 0.00 0.08 0.17 -0.04 1.90 2.11 2xbqA1 ARG 68 HB3 -0.01 -0.00 0.01 -0.04 1.80 1.75 2xbqA1 ARG 68 HG2 -0.00 -0.02 0.04 -0.04 1.67 1.65 2xbqA1 ARG 68 HG3 0.01 0.28 0.12 -0.04 1.67 2.04 2xbqA1 ARG 68 HD2 -0.00 -0.02 0.00 -0.04 3.22 3.16 2xbqA1 ARG 68 HD3 -0.01 0.01 0.00 -0.04 3.22 3.19 2xbqA1 LYS 69 H 0.02 0.38 -0.22 -0.55 8.42 8.04 2xbqA1 LYS 69 HA -0.08 0.03 0.35 -0.75 4.32 3.87 2xbqA1 LYS 69 HB2 -0.01 0.02 0.15 -0.04 1.87 1.99 2xbqA1 LYS 69 HB3 0.05 0.04 0.20 -0.04 1.79 2.04 2xbqA1 LYS 69 HG2 -0.35 0.04 -0.10 -0.04 1.46 1.00 2xbqA1 LYS 69 HG3 -0.12 0.00 0.06 -0.04 1.46 1.36 2xbqA1 LYS 69 HD2 -0.00 -0.05 -0.01 -0.04 1.69 1.58 2xbqA1 LYS 69 HD3 0.06 -0.07 -0.02 -0.04 1.68 1.61 2xbqA1 LYS 69 HE2 -0.17 0.03 -0.04 -0.04 2.99 2.76 2xbqA1 LYS 69 HE3 -0.11 0.05 -0.01 -0.04 2.99 2.88 2xbqA1 TYR 70 H 0.08 0.39 -0.30 -0.55 8.29 7.91 2xbqA1 TYR 70 HA -0.09 0.17 0.80 -0.75 4.56 4.68 2xbqA1 TYR 70 HB2 -0.45 0.01 0.04 -0.04 3.06 2.61 2xbqA1 TYR 70 HB3 -0.30 -0.04 0.09 -0.04 2.98 2.69 2xbqA1 TYR 70 HD2 0.03 0.10 -0.02 -0.04 7.15 7.22 2xbqA1 TYR 70 HE2 0.06 -0.06 -0.07 -0.04 6.85 6.74 2xbqA1 ASN 71 H -0.06 0.51 -0.47 -0.55 8.53 7.96 2xbqA1 ASN 71 HA -0.05 0.05 0.30 -0.75 4.76 4.31 2xbqA1 ASN 71 HB2 -0.05 0.02 -0.15 -0.04 2.88 2.66 2xbqA1 ASN 71 HB3 -0.04 0.04 0.00 -0.04 2.79 2.74 2xbqA1 ASN 71 HD21 -0.02 -0.04 0.00 -0.04 7.03 6.93 2xbqA1 ASN 71 HD22 -0.03 -0.01 0.02 -0.04 7.74 7.69 2xbqA1 ILE 72 H -0.14 0.42 -0.15 -0.55 8.25 7.82 2xbqA1 ILE 72 HA -0.14 0.04 0.48 -0.75 4.18 3.80 2xbqA1 ILE 72 HB -0.18 -0.07 0.02 -0.04 1.89 1.62 2xbqA1 ILE 72 HG12 -0.50 0.17 -0.05 -0.04 1.49 1.07 2xbqA1 ILE 72 HG13 -1.15 -0.14 -0.00 -0.04 1.21 -0.13 2xbqA1 ILE 72 HG23 -0.12 -0.02 -0.20 -0.04 0.93 0.55 2xbqA1 ILE 72 HD13 -0.66 0.02 -0.10 -0.04 0.88 0.11 2xbqA1 SER 73 H -0.04 0.07 0.17 -0.55 8.46 8.11 2xbqA1 SER 73 HA 0.01 0.22 0.87 -0.75 4.49 4.83 2xbqA1 SER 73 HB2 0.01 -0.03 -0.02 -0.04 3.95 3.87 2xbqA1 SER 73 HB3 -0.00 0.07 -0.03 -0.04 3.93 3.93 2xbqA1 ALA 74 H 0.01 0.08 0.13 -0.55 8.40 8.08 2xbqA1 ALA 74 HA 0.07 0.09 0.48 -0.75 4.34 4.23 2xbqA1 ALA 74 HB3 0.03 0.02 0.03 -0.04 1.41 1.45 2xbqA1 MET 75 H 0.08 0.17 0.15 -0.55 8.47 8.33 2xbqA1 MET 75 HA -0.06 0.00 0.79 -0.75 4.52 4.50 2xbqA1 MET 75 HB2 0.03 0.00 0.11 -0.04 2.15 2.24 2xbqA1 MET 75 HB3 -0.23 -0.10 -0.03 -0.04 2.03 1.63 2xbqA1 MET 75 HG2 0.10 0.00 -0.26 -0.04 2.63 2.42 2xbqA1 MET 75 HG3 -0.43 -0.07 -0.10 -0.04 2.56 1.92 2xbqA1 MET 75 HE3 -0.05 0.00 -0.11 -0.04 2.10 1.90 2xbqA1 PRO 76 HA -0.15 0.20 0.50 -0.51 4.44 4.48 2xbqA1 PRO 76 HB2 -0.73 0.11 -0.15 -0.04 2.28 1.47 2xbqA1 PRO 76 HB3 -0.23 -0.05 0.03 -0.04 2.02 1.72 2xbqA1 PRO 76 HG2 0.09 0.08 -0.38 -0.04 2.03 1.78 2xbqA1 PRO 76 HG3 0.03 0.05 -0.15 -0.04 2.03 1.92 2xbqA1 PRO 76 HD2 0.04 -0.02 0.18 -0.04 3.68 3.84 2xbqA1 PRO 76 HD3 -0.01 0.00 0.07 -0.04 3.65 3.67 2xbqA1 THR 77 H -0.19 0.49 0.33 -0.55 8.28 8.36 2xbqA1 THR 77 HA -0.02 0.21 1.00 -0.75 4.39 4.82 2xbqA1 THR 77 HB -0.08 -0.06 0.16 -0.04 4.32 4.30 2xbqA1 THR 77 HG23 -0.01 0.01 -0.11 -0.04 1.22 1.07 2xbqA1 PHE 78 H 0.23 0.71 0.36 -0.55 8.34 9.09 2xbqA1 PHE 78 HA 0.03 0.39 1.18 -0.75 4.62 5.47 2xbqA1 PHE 78 HB2 0.03 -0.07 0.14 -0.04 3.15 3.21 2xbqA1 PHE 78 HB3 0.04 0.04 -0.06 -0.04 3.06 3.04 2xbqA1 PHE 78 HD2 -0.12 0.11 -0.14 -0.04 7.28 7.08 2xbqA1 PHE 78 HE2 -0.55 0.02 -0.17 -0.04 7.38 6.65 2xbqA1 PHE 78 HZ -0.14 -0.03 -0.16 -0.04 7.32 6.95 2xbqA1 ILE 79 H 0.14 0.59 0.37 -0.55 8.25 8.80 2xbqA1 ILE 79 HA 0.09 0.22 1.13 -0.75 4.18 4.87 2xbqA1 ILE 79 HB 0.12 -0.07 0.12 -0.04 1.89 2.02 2xbqA1 ILE 79 HG12 0.07 0.06 -0.04 -0.04 1.49 1.54 2xbqA1 ILE 79 HG13 0.12 -0.12 -0.44 -0.04 1.21 0.73 2xbqA1 ILE 79 HG23 0.07 0.02 -0.09 -0.04 0.93 0.89 2xbqA1 ILE 79 HD13 -0.02 0.01 -0.05 -0.04 0.88 0.78 2xbqA1 ALA 80 H -0.01 0.55 0.26 -0.55 8.40 8.66 2xbqA1 ALA 80 HA -0.05 0.29 1.12 -0.75 4.34 4.94 2xbqA1 ALA 80 HB3 -0.14 -0.01 -0.04 -0.04 1.41 1.18 2xbqA1 ILE 81 H -0.08 0.68 0.34 -0.55 8.25 8.65 2xbqA1 ILE 81 HA -0.06 0.28 0.84 -0.75 4.18 4.49 2xbqA1 ILE 81 HB -0.03 -0.01 0.05 -0.04 1.89 1.87 2xbqA1 ILE 81 HG12 0.08 0.04 -0.30 -0.04 1.49 1.27 2xbqA1 ILE 81 HG13 -0.01 -0.07 -0.61 -0.04 1.21 0.47 2xbqA1 ILE 81 HG23 0.03 -0.02 -0.41 -0.04 0.93 0.48 2xbqA1 ILE 81 HD13 -0.03 -0.01 -0.17 -0.04 0.88 0.63 2xbqA1 LYS 82 H -0.07 0.82 0.20 -0.55 8.42 8.82 2xbqA1 LYS 82 HA -0.02 0.15 0.83 -0.75 4.32 4.52 2xbqA1 LYS 82 HB2 -0.11 -0.03 -0.16 -0.04 1.87 1.54 2xbqA1 LYS 82 HB3 -0.08 0.03 0.06 -0.04 1.79 1.77 2xbqA1 LYS 82 HG2 0.08 0.07 -0.01 -0.04 1.46 1.56 2xbqA1 LYS 82 HG3 0.03 -0.05 -0.08 -0.04 1.46 1.32 2xbqA1 LYS 82 HD2 0.02 -0.07 0.01 -0.04 1.69 1.61 2xbqA1 LYS 82 HD3 0.07 0.16 0.03 -0.04 1.68 1.90 2xbqA1 LYS 82 HE2 0.04 -0.07 -0.02 -0.04 2.99 2.90 2xbqA1 LYS 82 HE3 0.05 -0.09 0.02 -0.04 2.99 2.92 2xbqA1 ASN 83 H 0.01 0.26 0.17 -0.55 8.53 8.42 2xbqA1 ASN 83 HA 0.01 0.21 0.35 -0.75 4.76 4.58 2xbqA1 ASN 83 HB2 0.01 0.00 0.24 -0.04 2.88 3.08 2xbqA1 ASN 83 HB3 0.01 0.00 0.25 -0.04 2.79 3.01 2xbqA1 ASN 83 HD21 0.02 0.03 -0.02 -0.04 7.03 7.03 2xbqA1 ASN 83 HD22 0.02 0.03 -0.09 -0.04 7.74 7.65 2xbqA1 GLY 84 H 0.01 0.14 -0.40 -0.55 8.43 7.64 2xbqA1 GLY 84 HA2 0.03 -0.04 0.20 -0.51 4.01 3.70 2xbqA1 GLY 84 HA3 0.02 0.14 0.45 -0.51 4.01 4.11 2xbqA1 GLU 85 H -0.00 0.33 -0.62 -0.55 8.60 7.76 2xbqA1 GLU 85 HA 0.01 0.08 0.79 -0.75 4.29 4.41 2xbqA1 GLU 85 HB2 -0.01 -0.00 0.04 -0.04 2.09 2.09 2xbqA1 GLU 85 HB3 -0.02 0.07 0.03 -0.04 1.99 2.03 2xbqA1 GLU 85 HG2 -0.02 0.26 -0.07 -0.04 2.34 2.47 2xbqA1 GLU 85 HG3 -0.01 -0.07 0.08 -0.04 2.34 2.29 2xbqA1 LYS 86 H 0.03 0.12 0.13 -0.55 8.42 8.14 2xbqA1 LYS 86 HA -0.00 0.16 0.81 -0.75 4.32 4.54 2xbqA1 LYS 86 HB2 0.19 -0.03 0.11 -0.04 1.87 2.10 2xbqA1 LYS 86 HB3 0.03 -0.00 0.15 -0.04 1.79 1.92 2xbqA1 LYS 86 HG2 0.00 -0.01 -0.22 -0.04 1.46 1.19 2xbqA1 LYS 86 HG3 0.07 0.02 0.09 -0.04 1.46 1.59 2xbqA1 LYS 86 HD2 0.18 -0.01 -0.01 -0.04 1.69 1.80 2xbqA1 LYS 86 HD3 0.06 0.01 -0.02 -0.04 1.68 1.69 2xbqA1 LYS 86 HE2 0.02 0.00 -0.17 -0.04 2.99 2.80 2xbqA1 LYS 86 HE3 0.04 -0.02 -0.19 -0.04 2.99 2.78 2xbqA1 VAL 87 H -0.20 0.59 0.42 -0.55 8.24 8.49 2xbqA1 VAL 87 HA -0.16 0.20 0.94 -0.75 4.13 4.36 2xbqA1 VAL 87 HB -0.64 -0.00 0.08 -0.04 2.12 1.51 2xbqA1 VAL 87 HG13 -0.15 0.05 -0.13 -0.04 0.97 0.70 2xbqA1 VAL 87 HG23 -0.99 0.00 -0.16 -0.04 0.95 -0.24 2xbqA1 GLY 88 H -0.17 0.28 0.34 -0.55 8.43 8.33 2xbqA1 GLY 88 HA2 0.04 0.15 0.54 -0.51 4.01 4.23 2xbqA1 GLY 88 HA3 0.05 0.08 0.35 -0.51 4.01 3.98 2xbqA1 ASP 89 H 0.08 0.32 0.24 -0.55 8.40 8.49 2xbqA1 ASP 89 HA 0.09 0.00 0.70 -0.75 4.63 4.67 2xbqA1 ASP 89 HB2 0.07 0.02 0.09 -0.04 2.71 2.85 2xbqA1 ASP 89 HB3 0.05 0.00 0.00 -0.04 2.70 2.72 2xbqA1 VAL 90 H 0.17 0.62 0.31 -0.55 8.24 8.79 2xbqA1 VAL 90 HA 0.09 0.15 0.71 -0.75 4.13 4.34 2xbqA1 VAL 90 HB 0.21 -0.07 0.11 -0.04 2.12 2.33 2xbqA1 VAL 90 HG13 0.09 0.04 -0.15 -0.04 0.97 0.91 2xbqA1 VAL 90 HG23 0.05 0.00 -0.32 -0.04 0.95 0.64 2xbqA1 VAL 91 H 0.08 0.20 0.08 -0.55 8.24 8.05 2xbqA1 VAL 91 HA 0.07 0.12 0.99 -0.75 4.13 4.55 2xbqA1 VAL 91 HB 0.05 0.02 0.16 -0.04 2.12 2.30 2xbqA1 VAL 91 HG13 0.03 0.00 -0.02 -0.04 0.97 0.94 2xbqA1 VAL 91 HG23 0.04 0.01 -0.04 -0.04 0.95 0.91 2xbqA1 GLY 92 H 0.08 0.61 0.22 -0.55 8.43 8.80 2xbqA1 GLY 92 HA2 0.07 0.03 0.23 -0.51 4.01 3.82 2xbqA1 GLY 92 HA3 0.08 0.19 0.79 -0.51 4.01 4.56 2xbqA1 ALA 93 H 0.09 0.16 0.05 -0.55 8.40 8.15 2xbqA1 ALA 93 HA 0.28 0.12 0.40 -0.75 4.34 4.38 2xbqA1 ALA 93 HB3 0.09 0.00 0.12 -0.04 1.41 1.58 2xbqA1 SER 94 H 0.11 0.55 -0.10 -0.55 8.46 8.48 2xbqA1 SER 94 HA 0.02 0.21 0.93 -0.75 4.49 4.90 2xbqA1 SER 94 HB2 0.04 0.12 -0.05 -0.04 3.95 4.01 2xbqA1 SER 94 HB3 0.03 0.06 0.07 -0.04 3.93 4.05 2xbqA1 ILE 95 H -0.00 0.28 -0.00 -0.55 8.25 7.97 2xbqA1 ILE 95 HA -0.12 0.09 0.26 -0.75 4.18 3.65 2xbqA1 ILE 95 HB 0.00 0.03 0.02 -0.04 1.89 1.89 2xbqA1 ILE 95 HG12 0.02 0.05 -0.08 -0.04 1.49 1.43 2xbqA1 ILE 95 HG13 0.00 -0.00 -0.05 -0.04 1.21 1.11 2xbqA1 ILE 95 HG23 0.01 0.03 -0.04 -0.04 0.93 0.88 2xbqA1 ILE 95 HD13 0.02 0.02 -0.19 -0.04 0.88 0.70 2xbqA1 ALA 96 H -0.01 0.10 -0.13 -0.55 8.40 7.82 2xbqA1 ALA 96 HA -0.00 0.13 0.51 -0.75 4.34 4.23 2xbqA1 ALA 96 HB3 0.00 0.03 0.04 -0.04 1.41 1.44 2xbqA1 LYS 97 H -0.01 0.08 -0.28 -0.55 8.42 7.66 2xbqA1 LYS 97 HA -0.01 0.10 0.44 -0.75 4.32 4.10 2xbqA1 LYS 97 HB2 0.00 0.08 0.07 -0.04 1.87 1.97 2xbqA1 LYS 97 HB3 0.02 0.04 0.03 -0.04 1.79 1.83 2xbqA1 LYS 97 HG2 0.01 0.06 -0.01 -0.04 1.46 1.49 2xbqA1 LYS 97 HG3 0.01 -0.10 -0.01 -0.04 1.46 1.31 2xbqA1 LYS 97 HD2 0.02 0.02 -0.01 -0.04 1.69 1.68 2xbqA1 LYS 97 HD3 0.03 -0.02 -0.00 -0.04 1.68 1.64 2xbqA1 LYS 97 HE2 0.04 -0.02 0.03 -0.04 2.99 2.99 2xbqA1 LYS 97 HE3 0.03 0.03 0.02 -0.04 2.99 3.02 2xbqA1 VAL 98 H -0.10 0.44 -0.19 -0.55 8.24 7.84 2xbqA1 VAL 98 HA -0.08 0.03 0.48 -0.75 4.13 3.81 2xbqA1 VAL 98 HB -0.19 0.08 0.09 -0.04 2.12 2.05 2xbqA1 VAL 98 HG13 -0.06 -0.01 -0.20 -0.04 0.97 0.66 2xbqA1 VAL 98 HG23 -0.83 0.04 -0.06 -0.04 0.95 0.06 2xbqA1 GLU 99 H -0.04 0.56 -0.12 -0.55 8.60 8.44 2xbqA1 GLU 99 HA -0.11 0.03 0.39 -0.75 4.29 3.85 2xbqA1 GLU 99 HB2 0.03 0.00 0.09 -0.04 2.09 2.17 2xbqA1 GLU 99 HB3 0.01 0.07 0.13 -0.04 1.99 2.16 2xbqA1 GLU 99 HG2 0.05 0.01 -0.14 -0.04 2.34 2.22 2xbqA1 GLU 99 HG3 0.04 -0.01 0.03 -0.04 2.34 2.35 2xbqA1 ASP 100 H -0.03 0.49 -0.21 -0.55 8.40 8.11 2xbqA1 ASP 100 HA -0.04 0.05 0.41 -0.75 4.63 4.29 2xbqA1 ASP 100 HB2 -0.02 0.06 0.13 -0.04 2.71 2.84 2xbqA1 ASP 100 HB3 -0.03 -0.01 -0.00 -0.04 2.70 2.62 2xbqA1 MET 101 H -0.02 0.45 -0.31 -0.55 8.47 8.04 2xbqA1 MET 101 HA 0.04 0.03 0.38 -0.75 4.52 4.22 2xbqA1 MET 101 HB2 0.07 0.06 0.05 -0.04 2.15 2.29 2xbqA1 MET 101 HB3 0.04 0.11 0.06 -0.04 2.03 2.19 2xbqA1 MET 101 HG2 0.23 0.00 -0.27 -0.04 2.63 2.55 2xbqA1 MET 101 HG3 0.35 0.01 -0.06 -0.04 2.56 2.82 2xbqA1 MET 101 HE3 0.10 0.00 -0.31 -0.04 2.10 1.85 2xbqA1 ILE 102 H -0.08 0.53 -0.16 -0.55 8.25 7.99 2xbqA1 ILE 102 HA -0.06 -0.02 0.30 -0.75 4.18 3.65 2xbqA1 ILE 102 HB -0.39 0.12 0.10 -0.04 1.89 1.68 2xbqA1 ILE 102 HG12 -0.19 -0.05 -0.11 -0.04 1.49 1.10 2xbqA1 ILE 102 HG13 -0.08 0.08 -0.04 -0.04 1.21 1.12 2xbqA1 ILE 102 HG23 -0.48 -0.00 -0.21 -0.04 0.93 0.20 2xbqA1 ILE 102 HD13 0.04 -0.03 -0.18 -0.04 0.88 0.68 2xbqA1 LYS 103 H -0.16 0.56 -0.19 -0.55 8.42 8.08 2xbqA1 LYS 103 HA -0.09 0.01 0.33 -0.75 4.32 3.82 2xbqA1 LYS 103 HB2 -0.07 0.09 0.13 -0.04 1.87 1.97 2xbqA1 LYS 103 HB3 -0.03 -0.03 -0.02 -0.04 1.79 1.68 2xbqA1 LYS 103 HG2 0.08 -0.02 0.01 -0.04 1.46 1.48 2xbqA1 LYS 103 HG3 -0.12 0.06 0.03 -0.04 1.46 1.39 2xbqA1 LYS 103 HD2 0.09 -0.06 -0.07 -0.04 1.69 1.61 2xbqA1 LYS 103 HD3 -0.00 -0.02 -0.08 -0.04 1.68 1.53 2xbqA1 LYS 103 HE2 0.01 0.03 -0.03 -0.04 2.99 2.95 2xbqA1 LYS 103 HE3 0.06 0.00 -0.02 -0.04 2.99 2.99 2xbqA1 LYS 104 H -0.15 0.42 -0.24 -0.55 8.42 7.90 2xbqA1 LYS 104 HA -0.22 0.01 0.37 -0.75 4.32 3.72 2xbqA1 LYS 104 HB2 -0.27 -0.02 0.10 -0.04 1.87 1.63 2xbqA1 LYS 104 HB3 -0.52 0.07 0.12 -0.04 1.79 1.43 2xbqA1 LYS 104 HG2 -1.22 0.03 -0.21 -0.04 1.46 0.02 2xbqA1 LYS 104 HG3 -0.40 -0.04 0.03 -0.04 1.46 1.00 2xbqA1 LYS 104 HD2 -0.57 -0.02 -0.02 -0.04 1.69 1.04 2xbqA1 LYS 104 HD3 -0.52 -0.01 -0.03 -0.04 1.68 1.09 2xbqA1 LYS 104 HE2 -0.16 -0.01 -0.00 -0.04 2.99 2.78 2xbqA1 LYS 104 HE3 -0.13 -0.02 -0.03 -0.04 2.99 2.77 2xbqA1 PHE 105 H -0.06 0.36 -0.24 -0.55 8.34 7.85 2xbqA1 PHE 105 HA -0.01 0.21 0.90 -0.75 4.62 4.96 2xbqA1 PHE 105 HB2 -0.04 0.01 -0.03 -0.04 3.15 3.05 2xbqA1 PHE 105 HB3 -0.02 -0.10 0.03 -0.04 3.06 2.93 2xbqA1 PHE 105 HD2 -0.01 0.08 -0.05 -0.04 7.28 7.25 2xbqA1 PHE 105 HE2 0.00 -0.05 -0.06 -0.04 7.38 7.23 2xbqA1 PHE 105 HZ 0.01 0.06 -0.01 -0.04 7.32 7.34 2xbqA1 ILE 106 H 0.01 0.42 -0.19 -0.55 8.25 7.93 2xbqA1 ILE 106 HA 0.05 -0.00 0.17 -0.75 4.18 3.64 2xbqA1 ILE 106 HB -0.02 0.06 0.01 -0.04 1.89 1.90 2xbqA1 ILE 106 HG12 0.07 0.00 0.06 -0.04 1.49 1.58 2xbqA1 ILE 106 HG13 0.04 -0.04 0.04 -0.04 1.21 1.21 2xbqA1 ILE 106 HG23 0.04 0.03 0.04 -0.04 0.93 0.99 2xbqA1 ILE 106 HD13 0.16 -0.01 -0.15 -0.04 0.88 0.84