============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. HIS 13 0.900 7.669 31.367 63.450 -99.200 -91.000 PHE 18 1.000 20.018 33.032 66.870 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bsqG1 ALA 2 HA 0.00 -0.06 0.15 -0.75 4.34 3.68 2bsqG1 ALA 2 HB3 0.00 -0.03 0.05 -0.04 1.41 1.40 2bsqG1 SER 3 H 0.00 0.17 0.16 -0.55 8.46 8.24 2bsqG1 SER 3 HA 0.00 0.19 0.82 -0.75 4.49 4.75 2bsqG1 SER 3 HB2 0.00 -0.03 -0.00 -0.04 3.95 3.88 2bsqG1 SER 3 HB3 0.00 -0.04 0.02 -0.04 3.93 3.87 2bsqG1 VAL 4 H 0.00 0.33 0.15 -0.55 8.24 8.17 2bsqG1 VAL 4 HA 0.00 0.11 0.54 -0.75 4.13 4.03 2bsqG1 VAL 4 HB 0.00 0.01 -0.05 -0.04 2.12 2.05 2bsqG1 VAL 4 HG13 0.00 0.01 -0.25 -0.04 0.97 0.69 2bsqG1 VAL 4 HG23 0.01 -0.02 -0.15 -0.04 0.95 0.74 2bsqG1 VAL 5 H -0.00 0.23 0.12 -0.55 8.24 8.05 2bsqG1 VAL 5 HA -0.00 0.18 0.98 -0.75 4.13 4.54 2bsqG1 VAL 5 HB -0.00 0.02 -0.03 -0.04 2.12 2.07 2bsqG1 VAL 5 HG13 -0.00 -0.00 0.05 -0.04 0.97 0.97 2bsqG1 VAL 5 HG23 -0.01 -0.00 -0.16 -0.04 0.95 0.73 2bsqG1 ILE 6 H -0.01 0.20 0.04 -0.55 8.25 7.93 2bsqG1 ILE 6 HA -0.01 0.19 0.88 -0.75 4.18 4.50 2bsqG1 ILE 6 HB -0.00 -0.04 0.12 -0.04 1.89 1.93 2bsqG1 ILE 6 HG12 0.01 -0.00 -0.08 -0.04 1.49 1.38 2bsqG1 ILE 6 HG13 0.00 0.06 -0.06 -0.04 1.21 1.18 2bsqG1 ILE 6 HG23 -0.01 -0.00 -0.16 -0.04 0.93 0.73 2bsqG1 ILE 6 HD13 0.00 0.05 -0.54 -0.04 0.88 0.35 2bsqG1 ARG 7 H -0.01 0.24 0.04 -0.55 8.46 8.17 2bsqG1 ARG 7 HA -0.03 0.09 0.71 -0.75 4.34 4.36 2bsqG1 ARG 7 HB2 -0.01 0.05 0.05 -0.04 1.90 1.95 2bsqG1 ARG 7 HB3 -0.02 -0.01 0.01 -0.04 1.80 1.75 2bsqG1 ARG 7 HG2 -0.02 0.00 -0.02 -0.04 1.67 1.60 2bsqG1 ARG 7 HG3 -0.02 -0.06 -0.24 -0.04 1.67 1.32 2bsqG1 ARG 7 HD2 -0.01 0.02 -0.02 -0.04 3.22 3.17 2bsqG1 ARG 7 HD3 -0.01 0.00 -0.04 -0.04 3.22 3.13 2bsqG1 ASN 8 H -0.03 0.11 0.12 -0.55 8.53 8.18 2bsqG1 ASN 8 HA -0.02 0.00 0.30 -0.75 4.76 4.28 2bsqG1 ASN 8 HB2 -0.01 0.23 -0.06 -0.04 2.88 2.99 2bsqG1 ASN 8 HB3 -0.01 -0.02 0.17 -0.04 2.79 2.89 2bsqG1 ASN 8 HD21 -0.01 0.02 -0.05 -0.04 7.03 6.95 2bsqG1 ASN 8 HD22 -0.01 0.06 -0.13 -0.04 7.74 7.62 2bsqG1 LEU 9 H -0.05 0.13 -0.08 -0.55 8.37 7.82 2bsqG1 LEU 9 HA -0.01 0.16 0.68 -0.75 4.35 4.43 2bsqG1 LEU 9 HB2 -0.05 0.11 -0.10 -0.04 1.64 1.55 2bsqG1 LEU 9 HB3 -0.09 -0.04 0.00 -0.04 1.64 1.47 2bsqG1 LEU 9 HG 0.00 0.06 -0.08 -0.04 1.64 1.59 2bsqG1 LEU 9 HD13 0.03 0.00 -0.06 -0.04 0.93 0.87 2bsqG1 LEU 9 HD23 0.04 -0.02 -0.08 -0.04 0.89 0.79 2bsqG1 SER 10 H 0.00 0.20 0.07 -0.55 8.46 8.19 2bsqG1 SER 10 HA 0.00 0.09 0.37 -0.75 4.49 4.20 2bsqG1 SER 10 HB2 0.01 -0.01 0.11 -0.04 3.95 4.02 2bsqG1 SER 10 HB3 0.01 0.16 0.14 -0.04 3.93 4.20 2bsqG1 GLU 11 H 0.02 0.20 0.20 -0.55 8.60 8.48 2bsqG1 GLU 11 HA 0.11 0.11 0.37 -0.75 4.29 4.13 2bsqG1 GLU 11 HB2 0.03 0.00 0.08 -0.04 2.09 2.17 2bsqG1 GLU 11 HB3 0.07 0.04 0.09 -0.04 1.99 2.15 2bsqG1 GLU 11 HG2 0.01 -0.04 0.15 -0.04 2.34 2.43 2bsqG1 GLU 11 HG3 0.02 0.05 0.07 -0.04 2.34 2.44 2bsqG1 ALA 12 H 0.03 0.05 -0.32 -0.55 8.40 7.61 2bsqG1 ALA 12 HA 0.02 0.12 0.39 -0.75 4.34 4.11 2bsqG1 ALA 12 HB3 0.01 0.01 0.07 -0.04 1.41 1.45 2bsqG1 THR 13 H 0.03 0.07 -0.08 -0.55 8.28 7.75 2bsqG1 THR 13 HA 0.03 0.06 0.32 -0.75 4.39 4.05 2bsqG1 THR 13 HB 0.05 0.07 0.04 -0.04 4.32 4.44 2bsqG1 THR 13 HG23 0.04 0.01 -0.08 -0.04 1.22 1.15 2bsqG1 HIS 14 H 0.14 0.64 -0.33 -0.55 8.41 8.32 2bsqG1 HIS 14 HA 0.02 -0.00 0.33 -0.75 4.63 4.22 2bsqG1 HIS 14 HB2 0.01 0.09 -0.08 -0.04 3.26 3.25 2bsqG1 HIS 14 HB3 0.01 0.07 0.13 -0.04 3.20 3.37 2bsqG1 HIS 14 HD2 0.01 -0.02 0.01 -0.04 6.97 6.93 2bsqG1 HIS 14 HE1 0.01 0.01 -0.01 -0.04 7.75 7.71 2bsqG1 ASN 15 H 0.06 0.89 0.02 -0.55 8.53 8.95 2bsqG1 ASN 15 HA -0.10 -0.04 0.45 -0.75 4.76 4.32 2bsqG1 ASN 15 HB2 0.00 0.11 0.20 -0.04 2.88 3.15 2bsqG1 ASN 15 HB3 -0.00 -0.05 0.06 -0.04 2.79 2.76 2bsqG1 ASN 15 HD21 0.03 -0.05 -0.00 -0.04 7.03 6.97 2bsqG1 ASN 15 HD22 0.01 -0.02 -0.01 -0.04 7.74 7.69 2bsqG1 ALA 16 H 0.02 0.63 -0.20 -0.55 8.40 8.29 2bsqG1 ALA 16 HA 0.01 0.00 0.43 -0.75 4.34 4.03 2bsqG1 ALA 16 HB3 0.01 0.04 0.10 -0.04 1.41 1.52 2bsqG1 ILE 17 H 0.02 0.59 -0.11 -0.55 8.25 8.21 2bsqG1 ILE 17 HA 0.04 0.02 0.43 -0.75 4.18 3.92 2bsqG1 ILE 17 HB 0.02 0.08 0.12 -0.04 1.89 2.07 2bsqG1 ILE 17 HG12 0.05 0.38 0.10 -0.04 1.49 1.98 2bsqG1 ILE 17 HG13 0.06 -0.07 -0.04 -0.04 1.21 1.12 2bsqG1 ILE 17 HG23 0.03 -0.03 -0.02 -0.04 0.93 0.86 2bsqG1 ILE 17 HD13 0.04 -0.02 -0.05 -0.04 0.88 0.81 2bsqG1 LYS 18 H -0.07 0.54 -0.07 -0.55 8.42 8.26 2bsqG1 LYS 18 HA -0.06 -0.06 0.47 -0.75 4.32 3.92 2bsqG1 LYS 18 HB2 -0.10 0.11 0.23 -0.04 1.87 2.07 2bsqG1 LYS 18 HB3 -0.05 -0.01 0.01 -0.04 1.79 1.70 2bsqG1 LYS 18 HG2 -0.16 -0.10 0.07 -0.04 1.46 1.23 2bsqG1 LYS 18 HG3 -0.49 0.06 0.00 -0.04 1.46 1.00 2bsqG1 LYS 18 HD2 -0.07 0.01 0.02 -0.04 1.69 1.62 2bsqG1 LYS 18 HD3 -0.09 -0.04 0.02 -0.04 1.68 1.53 2bsqG1 LYS 18 HE2 -0.11 0.03 0.02 -0.04 2.99 2.88 2bsqG1 LYS 18 HE3 -0.04 0.01 0.01 -0.04 2.99 2.92 2bsqG1 PHE 19 H 0.14 0.65 -0.09 -0.55 8.34 8.50 2bsqG1 PHE 19 HA -0.03 -0.02 0.38 -0.75 4.62 4.19 2bsqG1 PHE 19 HB2 -0.03 0.03 0.16 -0.04 3.15 3.27 2bsqG1 PHE 19 HB3 -0.02 0.21 0.22 -0.04 3.06 3.43 2bsqG1 PHE 19 HD2 -0.01 0.01 -0.06 -0.04 7.28 7.18 2bsqG1 PHE 19 HE2 -0.01 0.00 -0.02 -0.04 7.38 7.31 2bsqG1 PHE 19 HZ -0.01 0.01 -0.01 -0.04 7.32 7.27 2bsqG1 ARG 20 H 0.17 0.59 -0.10 -0.55 8.46 8.56 2bsqG1 ARG 20 HA 0.02 0.00 0.33 -0.75 4.34 3.94 2bsqG1 ARG 20 HB2 0.10 0.09 0.14 -0.04 1.90 2.18 2bsqG1 ARG 20 HB3 0.03 0.04 0.13 -0.04 1.80 1.96 2bsqG1 ARG 20 HG2 0.01 -0.00 -0.13 -0.04 1.67 1.50 2bsqG1 ARG 20 HG3 0.05 -0.01 0.02 -0.04 1.67 1.69 2bsqG1 ARG 20 HD2 0.04 -0.02 -0.03 -0.04 3.22 3.17 2bsqG1 ARG 20 HD3 0.02 -0.02 -0.05 -0.04 3.22 3.13 2bsqG1 ALA 21 H -0.02 0.55 -0.19 -0.55 8.40 8.20 2bsqG1 ALA 21 HA -0.04 -0.04 0.28 -0.75 4.34 3.80 2bsqG1 ALA 21 HB3 -0.03 0.02 -0.10 -0.04 1.41 1.26 2bsqG1 ARG 22 H -0.10 0.68 0.01 -0.55 8.46 8.50 2bsqG1 ARG 22 HA -0.08 0.01 0.40 -0.75 4.34 3.91 2bsqG1 ARG 22 HB2 -0.21 0.06 0.19 -0.04 1.90 1.89 2bsqG1 ARG 22 HB3 -0.12 -0.05 0.04 -0.04 1.80 1.63 2bsqG1 ARG 22 HG2 -0.06 -0.06 0.06 -0.04 1.67 1.57 2bsqG1 ARG 22 HG3 -0.06 0.29 0.07 -0.04 1.67 1.92 2bsqG1 ARG 22 HD2 -0.04 -0.01 -0.05 -0.04 3.22 3.08 2bsqG1 ARG 22 HD3 -0.04 -0.01 -0.00 -0.04 3.22 3.12 2bsqG1 ALA 23 H -0.36 0.75 -0.02 -0.55 8.40 8.23 2bsqG1 ALA 23 HA -0.22 -0.05 0.40 -0.75 4.34 3.72 2bsqG1 ALA 23 HB3 -0.39 -0.00 0.10 -0.04 1.41 1.08 2bsqG1 ALA 24 H -0.11 0.57 -0.25 -0.55 8.40 8.07 2bsqG1 ALA 24 HA -0.05 0.03 0.52 -0.75 4.34 4.09 2bsqG1 ALA 24 HB3 -0.03 -0.04 0.10 -0.04 1.41 1.39 2bsqG1 GLY 25 H -0.07 0.64 -0.43 -0.55 8.43 8.01 2bsqG1 GLY 25 HA2 -0.05 0.01 0.35 -0.51 4.01 3.81 2bsqG1 GLY 25 HA3 -0.03 0.00 0.50 -0.51 4.01 3.97 2bsqG1 ARG 26 H -0.04 0.57 -0.08 -0.55 8.46 8.35 2bsqG1 ARG 26 HA -0.02 0.17 0.74 -0.75 4.34 4.48 2bsqG1 ARG 26 HB2 -0.01 -0.25 0.13 -0.04 1.90 1.73 2bsqG1 ARG 26 HB3 -0.02 0.14 -0.15 -0.04 1.80 1.74 2bsqG1 ARG 26 HG2 -0.03 0.10 -0.19 -0.04 1.67 1.52 2bsqG1 ARG 26 HG3 -0.02 -0.03 -0.19 -0.04 1.67 1.39 2bsqG1 ARG 26 HD2 -0.01 -0.05 -0.27 -0.04 3.22 2.85 2bsqG1 ARG 26 HD3 -0.01 -0.00 -0.12 -0.04 3.22 3.05 2bsqG1 SER 27 H -0.01 0.11 0.13 -0.55 8.46 8.15 2bsqG1 SER 27 HA -0.01 0.22 0.64 -0.75 4.49 4.58 2bsqG1 SER 27 HB2 -0.00 -0.01 0.16 -0.04 3.95 4.05 2bsqG1 SER 27 HB3 -0.01 0.15 0.12 -0.04 3.93 4.15 2bsqG1 THR 28 H -0.01 0.22 0.20 -0.55 8.28 8.14 2bsqG1 THR 28 HA -0.00 0.18 0.41 -0.75 4.39 4.22 2bsqG1 THR 28 HB 0.02 -0.00 0.09 -0.04 4.32 4.38 2bsqG1 THR 28 HG23 0.01 0.03 -0.08 -0.04 1.22 1.14 2bsqG1 GLU 29 H 0.01 0.11 -0.05 -0.55 8.60 8.13 2bsqG1 GLU 29 HA 0.02 0.11 0.43 -0.75 4.29 4.10 2bsqG1 GLU 29 HB2 0.02 0.01 0.11 -0.04 2.09 2.19 2bsqG1 GLU 29 HB3 0.01 0.01 0.03 -0.04 1.99 2.00 2bsqG1 GLU 29 HG2 0.01 0.04 -0.03 -0.04 2.34 2.31 2bsqG1 GLU 29 HG3 0.01 0.01 0.10 -0.04 2.34 2.42 2bsqG1 ALA 30 H 0.00 0.00 -0.54 -0.55 8.40 7.32 2bsqG1 ALA 30 HA 0.00 0.12 0.48 -0.75 4.34 4.19 2bsqG1 ALA 30 HB3 -0.00 0.03 0.08 -0.04 1.41 1.48 2bsqG1 GLU 31 H 0.00 0.44 -0.16 -0.55 8.60 8.34 2bsqG1 GLU 31 HA -0.00 0.08 0.43 -0.75 4.29 4.05 2bsqG1 GLU 31 HB2 -0.00 0.04 0.19 -0.04 2.09 2.28 2bsqG1 GLU 31 HB3 0.01 -0.01 -0.05 -0.04 1.99 1.89 2bsqG1 GLU 31 HG2 -0.01 0.03 -0.06 -0.04 2.34 2.26 2bsqG1 GLU 31 HG3 -0.01 -0.02 -0.08 -0.04 2.34 2.19 2bsqG1 ILE 32 H 0.01 0.59 -0.06 -0.55 8.25 8.25 2bsqG1 ILE 32 HA 0.02 0.03 0.42 -0.75 4.18 3.90 2bsqG1 ILE 32 HB 0.02 0.05 0.12 -0.04 1.89 2.04 2bsqG1 ILE 32 HG12 0.03 -0.02 0.01 -0.04 1.49 1.47 2bsqG1 ILE 32 HG13 0.03 0.06 0.05 -0.04 1.21 1.31 2bsqG1 ILE 32 HG23 0.02 -0.00 -0.12 -0.04 0.93 0.78 2bsqG1 ILE 32 HD13 0.05 -0.02 -0.04 -0.04 0.88 0.83 2bsqG1 ARG 33 H 0.01 0.42 -0.23 -0.55 8.46 8.10 2bsqG1 ARG 33 HA 0.01 0.02 0.36 -0.75 4.34 3.98 2bsqG1 ARG 33 HB2 0.01 0.14 0.20 -0.04 1.90 2.20 2bsqG1 ARG 33 HB3 0.00 0.12 0.17 -0.04 1.80 2.05 2bsqG1 ARG 33 HG2 0.00 -0.01 -0.07 -0.04 1.67 1.55 2bsqG1 ARG 33 HG3 0.00 -0.00 0.05 -0.04 1.67 1.69 2bsqG1 ARG 33 HD2 0.00 -0.02 0.02 -0.04 3.22 3.18 2bsqG1 ARG 33 HD3 0.00 0.00 0.00 -0.04 3.22 3.18 2bsqG1 LEU 34 H 0.00 0.38 -0.42 -0.55 8.37 7.78 2bsqG1 LEU 34 HA 0.00 0.02 0.39 -0.75 4.35 4.01 2bsqG1 LEU 34 HB2 0.00 0.20 0.18 -0.04 1.64 1.98 2bsqG1 LEU 34 HB3 0.00 0.04 0.09 -0.04 1.64 1.73 2bsqG1 LEU 34 HG -0.00 -0.02 0.02 -0.04 1.64 1.60 2bsqG1 LEU 34 HD13 -0.00 0.00 -0.02 -0.04 0.93 0.87 2bsqG1 LEU 34 HD23 0.00 -0.03 -0.06 -0.04 0.89 0.76 2bsqG1 ILE 35 H 0.01 0.73 0.07 -0.55 8.25 8.51 2bsqG1 ILE 35 HA 0.01 -0.01 0.38 -0.75 4.18 3.81 2bsqG1 ILE 35 HB 0.01 0.03 0.19 -0.04 1.89 2.08 2bsqG1 ILE 35 HG12 0.01 -0.04 0.05 -0.04 1.49 1.47 2bsqG1 ILE 35 HG13 0.01 0.30 0.12 -0.04 1.21 1.60 2bsqG1 ILE 35 HG23 0.01 -0.02 -0.13 -0.04 0.93 0.75 2bsqG1 ILE 35 HD13 0.02 -0.04 -0.06 -0.04 0.88 0.77 2bsqG1 LEU 36 H 0.01 0.74 -0.22 -0.55 8.37 8.35 2bsqG1 LEU 36 HA 0.01 -0.02 0.44 -0.75 4.35 4.03 2bsqG1 LEU 36 HB2 0.01 0.16 0.12 -0.04 1.64 1.89 2bsqG1 LEU 36 HB3 0.01 -0.05 -0.02 -0.04 1.64 1.53 2bsqG1 LEU 36 HG 0.01 0.07 0.03 -0.04 1.64 1.70 2bsqG1 LEU 36 HD13 0.01 -0.02 -0.09 -0.04 0.93 0.79 2bsqG1 LEU 36 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.81 2bsqG1 ASP 37 H 0.00 0.61 -0.05 -0.55 8.40 8.42 2bsqG1 ASP 37 HA 0.00 -0.04 0.40 -0.75 4.63 4.24 2bsqG1 ASP 37 HB2 0.00 0.11 0.28 -0.04 2.71 3.06 2bsqG1 ASP 37 HB3 0.00 -0.07 0.02 -0.04 2.70 2.60 2bsqG1 ASN 38 H 0.00 0.70 -0.08 -0.55 8.53 8.61 2bsqG1 ASN 38 HA 0.00 -0.00 0.38 -0.75 4.76 4.38 2bsqG1 ASN 38 HB2 0.00 0.12 0.12 -0.04 2.88 3.08 2bsqG1 ASN 38 HB3 0.00 -0.04 -0.00 -0.04 2.79 2.71 2bsqG1 ASN 38 HD21 0.00 -0.03 -0.04 -0.04 7.03 6.92 2bsqG1 ASN 38 HD22 0.00 -0.01 -0.03 -0.04 7.74 7.66 2bsqG1 ILE 39 H 0.01 0.45 -0.22 -0.55 8.25 7.94 2bsqG1 ILE 39 HA 0.00 0.00 0.44 -0.75 4.18 3.87 2bsqG1 ILE 39 HB 0.01 0.16 0.25 -0.04 1.89 2.26 2bsqG1 ILE 39 HG12 0.01 -0.05 0.04 -0.04 1.49 1.44 2bsqG1 ILE 39 HG13 0.01 0.06 0.08 -0.04 1.21 1.32 2bsqG1 ILE 39 HG23 0.00 -0.02 -0.15 -0.04 0.93 0.72 2bsqG1 ILE 39 HD13 0.01 -0.03 -0.03 -0.04 0.88 0.79 2bsqG1 ALA 40 H 0.00 0.74 -0.00 -0.55 8.40 8.60 2bsqG1 ALA 40 HA 0.00 -0.05 0.39 -0.75 4.34 3.93 2bsqG1 ALA 40 HB3 0.00 0.01 0.10 -0.04 1.41 1.49 2bsqG1 LYS 41 H 0.00 0.73 -0.12 -0.55 8.42 8.47 2bsqG1 LYS 41 HA 0.00 -0.04 0.38 -0.75 4.32 3.91 2bsqG1 LYS 41 HB2 0.00 -0.01 0.09 -0.04 1.87 1.92 2bsqG1 LYS 41 HB3 0.00 0.14 0.14 -0.04 1.79 2.03 2bsqG1 LYS 41 HG2 0.00 0.03 -0.11 -0.04 1.46 1.35 2bsqG1 LYS 41 HG3 0.00 -0.05 0.06 -0.04 1.46 1.43 2bsqG1 LYS 41 HD2 0.00 -0.00 -0.02 -0.04 1.69 1.63 2bsqG1 LYS 41 HD3 0.00 -0.03 -0.02 -0.04 1.68 1.59 2bsqG1 LYS 41 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 2bsqG1 LYS 41 HE3 0.00 0.04 -0.06 -0.04 2.99 2.93 2bsqG1 ALA 42 H 0.00 0.44 -0.34 -0.55 8.40 7.95 2bsqG1 ALA 42 HA 0.00 0.02 0.40 -0.75 4.34 4.01 2bsqG1 ALA 42 HB3 0.00 0.01 0.12 -0.04 1.41 1.50 2bsqG1 GLN 43 H 0.00 0.37 -0.14 -0.55 8.47 8.16 2bsqG1 GLN 43 HA 0.00 0.03 0.54 -0.75 4.36 4.18 2bsqG1 GLN 43 HB2 0.00 0.10 0.13 -0.04 2.15 2.35 2bsqG1 GLN 43 HB3 0.00 -0.10 0.02 -0.04 2.02 1.90 2bsqG1 GLN 43 HG2 0.00 0.08 -0.00 -0.04 2.40 2.44 2bsqG1 GLN 43 HG3 0.00 -0.06 -0.01 -0.04 2.39 2.29 2bsqG1 GLN 43 HE21 0.00 -0.04 -0.01 -0.04 6.97 6.88 2bsqG1 GLN 43 HE22 0.00 0.03 -0.07 -0.04 7.69 7.62 2bsqG1 GLN 44 H 0.00 0.49 -0.19 -0.55 8.47 8.23 2bsqG1 GLN 44 HA 0.00 -0.08 0.39 -0.75 4.36 3.92 2bsqG1 GLN 44 HB2 0.00 0.03 0.11 -0.04 2.15 2.25 2bsqG1 GLN 44 HB3 0.00 0.20 0.21 -0.04 2.02 2.39 2bsqG1 GLN 44 HG2 0.00 -0.05 -0.03 -0.04 2.40 2.28 2bsqG1 GLN 44 HG3 0.00 -0.02 -0.26 -0.04 2.39 2.06 2bsqG1 GLN 44 HE21 0.00 -0.07 0.01 -0.04 6.97 6.88 2bsqG1 GLN 44 HE22 0.00 0.06 0.02 -0.04 7.69 7.73 2bsqG1 THR 45 H 0.00 0.32 0.44 -0.55 8.28 8.50 2bsqG1 THR 45 HA 0.00 0.13 0.48 -0.75 4.39 4.25 2bsqG1 THR 45 HB 0.00 -0.13 0.22 -0.04 4.32 4.37 2bsqG1 THR 45 HG23 0.00 -0.03 -0.09 -0.04 1.22 1.06 2bsqG1 VAL 46 H 0.00 0.11 0.12 -0.55 8.24 7.92 2bsqG1 VAL 46 HA 0.00 0.25 0.90 -0.75 4.13 4.52 2bsqG1 VAL 46 HB 0.00 -0.04 -0.09 -0.04 2.12 1.94 2bsqG1 VAL 46 HG13 0.00 0.02 -0.13 -0.04 0.97 0.82 2bsqG1 VAL 46 HG23 0.00 -0.01 0.03 -0.04 0.95 0.93 2bsqG1 ARG 47 H 0.00 0.23 0.03 -0.55 8.46 8.17 2bsqG1 ARG 47 HA 0.00 0.19 0.86 -0.75 4.34 4.64 2bsqG1 ARG 47 HB2 0.00 0.00 0.16 -0.04 1.90 2.03 2bsqG1 ARG 47 HB3 0.00 -0.11 0.07 -0.04 1.80 1.72 2bsqG1 ARG 47 HG2 0.00 0.10 -0.21 -0.04 1.67 1.52 2bsqG1 ARG 47 HG3 0.00 0.09 -0.09 -0.04 1.67 1.63 2bsqG1 ARG 47 HD2 0.00 0.04 -0.01 -0.04 3.22 3.21 2bsqG1 ARG 47 HD3 0.00 -0.11 0.01 -0.04 3.22 3.08 2bsqG1 LEU 48 H 0.00 0.30 0.01 -0.55 8.37 8.13 2bsqG1 LEU 48 HA 0.00 0.07 0.27 -0.75 4.35 3.94 2bsqG1 LEU 48 HB2 0.00 0.07 0.11 -0.04 1.64 1.78 2bsqG1 LEU 48 HB3 0.00 -0.02 0.08 -0.04 1.64 1.66 2bsqG1 LEU 48 HG 0.00 0.00 -0.08 -0.04 1.64 1.52 2bsqG1 LEU 48 HD13 0.00 0.00 0.02 -0.04 0.93 0.92 2bsqG1 LEU 48 HD23 0.00 0.02 -0.00 -0.04 0.89 0.87 2bsqG1 GLY 49 H 0.00 0.11 -0.12 -0.55 8.43 7.88 2bsqG1 GLY 49 HA2 0.00 0.11 0.43 -0.51 4.01 4.04 2bsqG1 GLY 49 HA3 0.00 0.06 0.34 -0.51 4.01 3.90 2bsqG1 SER 50 H 0.00 0.12 -0.02 -0.55 8.46 8.01 2bsqG1 SER 50 HA 0.00 0.02 0.35 -0.75 4.49 4.10 2bsqG1 SER 50 HB2 0.00 0.03 0.08 -0.04 3.95 4.02 2bsqG1 SER 50 HB3 0.00 0.05 0.00 -0.04 3.93 3.94 2bsqG1 MET 51 H 0.00 0.53 -0.43 -0.55 8.47 8.02 2bsqG1 MET 51 HA 0.00 0.01 0.42 -0.75 4.52 4.20 2bsqG1 MET 51 HB2 0.00 0.19 -0.01 -0.04 2.15 2.29 2bsqG1 MET 51 HB3 0.00 0.06 0.07 -0.04 2.03 2.12 2bsqG1 MET 51 HG2 0.00 -0.01 0.02 -0.04 2.63 2.60 2bsqG1 MET 51 HG3 0.00 -0.04 -0.06 -0.04 2.56 2.42 2bsqG1 MET 51 HE3 0.00 -0.00 0.06 -0.04 2.10 2.11 2bsqG1 LEU 52 H 0.00 0.69 0.11 -0.55 8.37 8.63 2bsqG1 LEU 52 HA 0.00 -0.00 0.49 -0.75 4.35 4.08 2bsqG1 LEU 52 HB2 0.00 0.10 0.23 -0.04 1.64 1.94 2bsqG1 LEU 52 HB3 0.00 -0.07 0.06 -0.04 1.64 1.59 2bsqG1 LEU 52 HG 0.00 0.12 0.16 -0.04 1.64 1.88 2bsqG1 LEU 52 HD13 0.00 -0.03 -0.01 -0.04 0.93 0.85 2bsqG1 LEU 52 HD23 0.00 -0.02 0.03 -0.04 0.89 0.86 2bsqG1 ALA 53 H 0.00 0.65 -0.09 -0.55 8.40 8.41 2bsqG1 ALA 53 HA 0.00 -0.02 0.37 -0.75 4.34 3.94 2bsqG1 ALA 53 HB3 0.00 0.03 0.04 -0.04 1.41 1.43 2bsqG1 SER 54 H 0.00 0.61 -0.14 -0.55 8.46 8.39 2bsqG1 SER 54 HA 0.00 -0.01 0.36 -0.75 4.49 4.09 2bsqG1 SER 54 HB2 0.00 0.16 0.18 -0.04 3.95 4.24 2bsqG1 SER 54 HB3 0.00 -0.04 0.01 -0.04 3.93 3.86 2bsqG1 ILE 55 H 0.00 0.35 -0.15 -0.55 8.25 7.90 2bsqG1 ILE 55 HA 0.00 0.00 0.36 -0.75 4.18 3.79 2bsqG1 ILE 55 HB 0.00 0.13 0.15 -0.04 1.89 2.13 2bsqG1 ILE 55 HG12 0.00 0.18 0.21 -0.04 1.49 1.84 2bsqG1 ILE 55 HG13 0.00 -0.05 0.10 -0.04 1.21 1.22 2bsqG1 ILE 55 HG23 0.00 -0.02 -0.04 -0.04 0.93 0.83 2bsqG1 ILE 55 HD13 0.00 -0.02 0.03 -0.04 0.88 0.85 2bsqG1 GLY 56 H 0.00 0.52 -0.12 -0.55 8.43 8.29 2bsqG1 GLY 56 HA2 0.00 -0.06 0.41 -0.51 4.01 3.85 2bsqG1 GLY 56 HA3 0.00 0.05 0.37 -0.51 4.01 3.92 2bsqG1 GLN 57 H 0.00 0.68 0.02 -0.55 8.47 8.63 2bsqG1 GLN 57 HA 0.00 -0.05 0.40 -0.75 4.36 3.96 2bsqG1 GLN 57 HB2 0.00 0.16 0.16 -0.04 2.15 2.43 2bsqG1 GLN 57 HB3 0.00 -0.06 0.05 -0.04 2.02 1.98 2bsqG1 GLN 57 HG2 0.00 0.10 0.01 -0.04 2.40 2.48 2bsqG1 GLN 57 HG3 0.00 -0.06 -0.03 -0.04 2.39 2.25 2bsqG1 GLN 57 HE21 0.00 -0.01 -0.00 -0.04 6.97 6.91 2bsqG1 GLN 57 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 2bsqG1 GLU 58 H 0.00 0.51 -0.32 -0.55 8.60 8.25 2bsqG1 GLU 58 HA 0.00 0.01 0.52 -0.75 4.29 4.06 2bsqG1 GLU 58 HB2 0.00 -0.02 0.05 -0.04 2.09 2.08 2bsqG1 GLU 58 HB3 0.00 0.10 0.16 -0.04 1.99 2.20 2bsqG1 GLU 58 HG2 0.00 0.00 -0.04 -0.04 2.34 2.26 2bsqG1 GLU 58 HG3 0.00 -0.04 0.05 -0.04 2.34 2.31 2bsqG1 ILE 59 H 0.00 0.47 0.02 -0.55 8.25 8.19 2bsqG1 ILE 59 HA 0.00 0.16 0.85 -0.75 4.18 4.43 2bsqG1 ILE 59 HB 0.00 -0.02 0.08 -0.04 1.89 1.92 2bsqG1 ILE 59 HG12 0.00 0.27 0.08 -0.04 1.49 1.80 2bsqG1 ILE 59 HG13 0.00 -0.04 -0.27 -0.04 1.21 0.86 2bsqG1 ILE 59 HG23 0.00 -0.02 -0.06 -0.04 0.93 0.81 2bsqG1 ILE 59 HD13 0.00 -0.04 -0.11 -0.04 0.88 0.69 2bsqG1 GLY 60 H 0.00 0.21 -0.34 -0.55 8.43 7.75 2bsqG1 GLY 60 HA2 0.00 -0.04 0.30 -0.51 4.01 3.77 2bsqG1 GLY 60 HA3 0.00 0.02 0.44 -0.51 4.01 3.96 2bsqG1 GLY 61 H 0.00 0.55 -0.01 -0.55 8.43 8.43 2bsqG1 GLY 61 HA2 0.00 -0.12 0.37 -0.51 4.01 3.75 2bsqG1 GLY 61 HA3 0.00 0.02 0.27 -0.51 4.01 3.78 2bsqG1 VAL 62 H 0.00 0.17 0.15 -0.55 8.24 8.02 2bsqG1 VAL 62 HA 0.00 0.26 0.85 -0.75 4.13 4.48 2bsqG1 VAL 62 HB 0.00 0.01 -0.09 -0.04 2.12 1.99 2bsqG1 VAL 62 HG13 0.00 0.01 -0.24 -0.04 0.97 0.70 2bsqG1 VAL 62 HG23 0.00 -0.03 -0.10 -0.04 0.95 0.78 2bsqG1 GLU 63 H 0.00 0.25 0.08 -0.55 8.60 8.38 2bsqG1 GLU 63 HA 0.00 0.13 0.79 -0.75 4.29 4.46 2bsqG1 GLU 63 HB2 0.00 0.00 0.04 -0.04 2.09 2.09 2bsqG1 GLU 63 HB3 0.00 -0.01 0.10 -0.04 1.99 2.03 2bsqG1 GLU 63 HG2 0.00 -0.02 -0.03 -0.04 2.34 2.25 2bsqG1 GLU 63 HG3 0.00 0.05 -0.05 -0.04 2.34 2.29 2bsqG1 LEU 64 H 0.00 0.19 0.05 -0.55 8.37 8.05 2bsqG1 LEU 64 HA 0.00 0.06 0.74 -0.75 4.35 4.39 2bsqG1 LEU 64 HB2 0.00 0.01 0.10 -0.04 1.64 1.71 2bsqG1 LEU 64 HB3 0.00 0.10 -0.00 -0.04 1.64 1.69 2bsqG1 LEU 64 HG 0.00 -0.01 -0.11 -0.04 1.64 1.48 2bsqG1 LEU 64 HD13 0.00 0.00 -0.02 -0.04 0.93 0.88 2bsqG1 LEU 64 HD23 0.00 0.00 -0.12 -0.04 0.89 0.74 2bsqG1 GLU 65 H 0.00 0.07 0.14 -0.55 8.60 8.27 2bsqG1 GLU 65 HA 0.00 -0.03 0.30 -0.75 4.29 3.81 2bsqG1 GLU 65 HB2 0.00 0.03 0.01 -0.04 2.09 2.09 2bsqG1 GLU 65 HB3 0.00 -0.05 -0.00 -0.04 1.99 1.90 2bsqG1 GLU 65 HG2 0.00 0.00 0.04 -0.04 2.34 2.34 2bsqG1 GLU 65 HG3 0.00 0.01 0.07 -0.04 2.34 2.38 2bsqG1 ASP 66 H 0.00 0.02 0.12 -0.55 8.40 7.99 2bsqG1 ASP 66 HA 0.00 0.12 0.37 -0.75 4.63 4.36 2bsqG1 ASP 66 HB2 0.00 -0.01 0.15 -0.04 2.71 2.81 2bsqG1 ASP 66 HB3 0.00 -0.21 0.19 -0.04 2.70 2.64 2bsqG1 VAL 67 H 0.00 -0.02 0.01 -0.55 8.24 7.68 2bsqG1 VAL 67 HA 0.00 -0.07 0.36 -0.75 4.13 3.66 2bsqG1 VAL 67 HB 0.00 0.33 -0.01 -0.04 2.12 2.40 2bsqG1 VAL 67 HG13 0.00 -0.02 -0.09 -0.04 0.97 0.83 2bsqG1 VAL 67 HG23 0.00 -0.06 -0.31 -0.04 0.95 0.54 2bsqG1 ARG 68 H 0.00 0.10 -0.00 -0.55 8.46 8.01 2bsqG1 ARG 68 HA 0.00 -0.06 0.13 -0.75 4.34 3.66 2bsqG1 ARG 68 HB2 0.00 0.38 0.15 -0.04 1.90 2.39 2bsqG1 ARG 68 HB3 0.00 -0.09 -0.13 -0.04 1.80 1.54 2bsqG1 ARG 68 HG2 0.00 -0.02 0.04 -0.04 1.67 1.66 2bsqG1 ARG 68 HG3 0.00 -0.02 0.08 -0.04 1.67 1.68 2bsqG1 ARG 68 HD2 0.00 -0.03 -0.01 -0.04 3.22 3.14 2bsqG1 ARG 68 HD3 0.00 -0.06 0.01 -0.04 3.22 3.13