============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. HIS 6 0.900 -6.829 -0.134 6.980 -99.200 -91.000 HIS 17 0.900 -6.865 -7.182 5.241 -99.200 -91.000 PHE 18 1.000 -2.196 0.059 3.325 -99.200 -91.000 HIS 28 0.900 18.957 -0.243 -5.401 -99.200 -91.000 PHE 32 1.000 11.880 0.716 4.367 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1stuA12 PRO 1 HA 0.04 0.04 0.18 -0.51 4.44 4.20 1stuA12 PRO 1 HB2 0.11 0.05 -0.00 -0.04 2.28 2.39 1stuA12 PRO 1 HB3 0.07 0.03 0.07 -0.04 2.02 2.14 1stuA12 PRO 1 HG2 0.04 -0.05 0.06 -0.04 2.03 2.05 1stuA12 PRO 1 HG3 0.04 0.06 0.05 -0.04 2.03 2.14 1stuA12 PRO 1 HD2 0.01 -0.02 0.08 -0.04 3.68 3.71 1stuA12 PRO 1 HD3 0.02 0.10 0.05 -0.04 3.65 3.77 1stuA12 ILE 2 H -0.00 0.19 0.09 -0.55 8.25 7.97 1stuA12 ILE 2 HA -0.40 0.15 0.51 -0.75 4.18 3.69 1stuA12 ILE 2 HB -0.06 -0.08 0.19 -0.04 1.89 1.90 1stuA12 ILE 2 HG12 -0.01 -0.03 0.10 -0.04 1.49 1.51 1stuA12 ILE 2 HG13 -0.03 0.05 0.02 -0.04 1.21 1.21 1stuA12 ILE 2 HG23 -0.21 0.03 0.01 -0.04 0.93 0.71 1stuA12 ILE 2 HD13 -0.01 -0.02 -0.13 -0.04 0.88 0.68 1stuA12 SER 3 H -0.02 0.13 0.06 -0.55 8.46 8.08 1stuA12 SER 3 HA 0.03 0.10 0.34 -0.75 4.49 4.21 1stuA12 SER 3 HB2 -0.03 0.01 0.11 -0.04 3.95 4.00 1stuA12 SER 3 HB3 -0.01 -0.00 0.01 -0.04 3.93 3.88 1stuA12 GLN 4 H -0.00 -0.03 -0.72 -0.55 8.47 7.17 1stuA12 GLN 4 HA 0.01 0.09 0.36 -0.75 4.36 4.06 1stuA12 GLN 4 HB2 0.01 0.04 0.03 -0.04 2.15 2.20 1stuA12 GLN 4 HB3 0.01 0.05 -0.02 -0.04 2.02 2.02 1stuA12 GLN 4 HG2 0.00 0.03 -0.05 -0.04 2.40 2.35 1stuA12 GLN 4 HG3 0.01 -0.07 -0.05 -0.04 2.39 2.24 1stuA12 GLN 4 HE21 0.01 0.02 -0.02 -0.04 6.97 6.93 1stuA12 GLN 4 HE22 0.01 0.03 -0.02 -0.04 7.69 7.67 1stuA12 VAL 5 H -0.02 0.48 -0.07 -0.55 8.24 8.08 1stuA12 VAL 5 HA -0.01 -0.01 0.42 -0.75 4.13 3.78 1stuA12 VAL 5 HB -0.22 0.01 0.21 -0.04 2.12 2.09 1stuA12 VAL 5 HG13 0.07 -0.01 -0.03 -0.04 0.97 0.95 1stuA12 VAL 5 HG23 0.17 0.03 0.15 -0.04 0.95 1.26 1stuA12 HIS 6 H -0.21 0.51 -0.05 -0.55 8.41 8.12 1stuA12 HIS 6 HA -0.10 -0.02 0.33 -0.75 4.63 4.09 1stuA12 HIS 6 HB2 -0.11 0.03 0.09 -0.04 3.26 3.24 1stuA12 HIS 6 HB3 -0.08 -0.01 0.01 -0.04 3.20 3.08 1stuA12 HIS 6 HD2 -0.14 -0.04 0.12 -0.04 6.97 6.86 1stuA12 HIS 6 HE1 -0.40 -0.11 0.02 -0.04 7.75 7.22 1stuA12 GLU 7 H 0.04 0.32 -0.72 -0.55 8.60 7.69 1stuA12 GLU 7 HA 0.02 -0.03 0.38 -0.75 4.29 3.90 1stuA12 GLU 7 HB2 0.01 0.19 0.33 -0.04 2.09 2.58 1stuA12 GLU 7 HB3 0.01 -0.06 0.06 -0.04 1.99 1.95 1stuA12 GLU 7 HG2 0.01 -0.04 0.03 -0.04 2.34 2.30 1stuA12 GLU 7 HG3 0.00 -0.08 -0.00 -0.04 2.34 2.22 1stuA12 ILE 8 H 0.00 0.46 0.15 -0.55 8.25 8.31 1stuA12 ILE 8 HA 0.00 0.05 0.41 -0.75 4.18 3.89 1stuA12 ILE 8 HB 0.00 0.02 -0.03 -0.04 1.89 1.84 1stuA12 ILE 8 HG12 0.00 -0.06 0.00 -0.04 1.49 1.40 1stuA12 ILE 8 HG13 -0.01 0.17 0.30 -0.04 1.21 1.64 1stuA12 ILE 8 HG23 0.00 -0.02 0.01 -0.04 0.93 0.89 1stuA12 ILE 8 HD13 -0.00 0.02 -0.10 -0.04 0.88 0.76 1stuA12 GLY 9 H -0.02 0.46 0.03 -0.55 8.43 8.36 1stuA12 GLY 9 HA2 -0.02 -0.14 0.37 -0.51 4.01 3.72 1stuA12 GLY 9 HA3 -0.04 0.13 0.23 -0.51 4.01 3.81 1stuA12 ILE 10 H -0.01 0.49 -0.29 -0.55 8.25 7.89 1stuA12 ILE 10 HA 0.00 -0.05 0.34 -0.75 4.18 3.71 1stuA12 ILE 10 HB 0.02 0.49 0.22 -0.04 1.89 2.57 1stuA12 ILE 10 HG12 0.00 -0.10 -0.00 -0.04 1.49 1.35 1stuA12 ILE 10 HG13 0.03 -0.03 0.03 -0.04 1.21 1.19 1stuA12 ILE 10 HG23 0.01 -0.01 -0.16 -0.04 0.93 0.72 1stuA12 ILE 10 HD13 0.02 -0.02 0.04 -0.04 0.88 0.89 1stuA12 LYS 11 H 0.00 0.42 -0.37 -0.55 8.42 7.92 1stuA12 LYS 11 HA 0.00 0.00 0.56 -0.75 4.32 4.13 1stuA12 LYS 11 HB2 0.00 0.09 0.26 -0.04 1.87 2.18 1stuA12 LYS 11 HB3 0.00 -0.11 0.14 -0.04 1.79 1.78 1stuA12 LYS 11 HG2 0.00 -0.05 0.02 -0.04 1.46 1.39 1stuA12 LYS 11 HG3 0.00 -0.08 -0.00 -0.04 1.46 1.35 1stuA12 LYS 11 HD2 0.00 -0.07 0.02 -0.04 1.69 1.60 1stuA12 LYS 11 HD3 0.00 -0.00 0.09 -0.04 1.68 1.72 1stuA12 LYS 11 HE2 0.00 0.03 0.03 -0.04 2.99 3.01 1stuA12 LYS 11 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 1stuA12 ARG 12 H 0.00 0.35 -0.54 -0.55 8.46 7.72 1stuA12 ARG 12 HA 0.00 0.16 0.81 -0.75 4.34 4.56 1stuA12 ARG 12 HB2 0.00 0.08 -0.12 -0.04 1.90 1.82 1stuA12 ARG 12 HB3 0.00 -0.10 0.07 -0.04 1.80 1.72 1stuA12 ARG 12 HG2 0.00 0.08 0.13 -0.04 1.67 1.84 1stuA12 ARG 12 HG3 0.00 -0.04 -0.01 -0.04 1.67 1.58 1stuA12 ARG 12 HD2 0.00 -0.02 0.04 -0.04 3.22 3.20 1stuA12 ARG 12 HD3 0.00 -0.02 0.18 -0.04 3.22 3.35 1stuA12 ASN 13 H 0.01 0.28 -0.14 -0.55 8.53 8.13 1stuA12 ASN 13 HA 0.01 -0.02 0.34 -0.75 4.76 4.35 1stuA12 ASN 13 HB2 0.01 -0.04 -0.35 -0.04 2.88 2.46 1stuA12 ASN 13 HB3 0.01 0.15 0.32 -0.04 2.79 3.23 1stuA12 ASN 13 HD21 0.01 0.03 0.03 -0.04 7.03 7.06 1stuA12 ASN 13 HD22 0.02 -0.04 0.04 -0.04 7.74 7.72 1stuA12 MET 14 H 0.00 0.17 -0.58 -0.55 8.47 7.51 1stuA12 MET 14 HA 0.01 -0.12 0.71 -0.75 4.52 4.36 1stuA12 MET 14 HB2 -0.01 0.03 0.14 -0.04 2.15 2.27 1stuA12 MET 14 HB3 -0.01 0.01 0.11 -0.04 2.03 2.10 1stuA12 MET 14 HG2 0.00 0.13 -0.06 -0.04 2.63 2.66 1stuA12 MET 14 HG3 -0.00 0.00 -0.02 -0.04 2.56 2.50 1stuA12 MET 14 HE3 -0.00 0.02 -0.07 -0.04 2.10 2.01 1stuA12 THR 15 H 0.02 0.16 0.24 -0.55 8.28 8.14 1stuA12 THR 15 HA -0.07 0.04 0.16 -0.75 4.39 3.77 1stuA12 THR 15 HB 0.09 0.06 -0.19 -0.04 4.32 4.24 1stuA12 THR 15 HG23 0.25 0.01 -0.01 -0.04 1.22 1.43 1stuA12 VAL 16 H -0.50 0.08 0.00 -0.55 8.24 7.28 1stuA12 VAL 16 HA -0.10 0.31 0.84 -0.75 4.13 4.43 1stuA12 VAL 16 HB -0.45 -0.04 0.18 -0.04 2.12 1.77 1stuA12 VAL 16 HG13 -1.00 -0.06 -0.09 -0.04 0.97 -0.22 1stuA12 VAL 16 HG23 -0.14 0.11 -0.55 -0.04 0.95 0.33 1stuA12 HIS 17 H 0.02 0.55 -0.03 -0.55 8.41 8.40 1stuA12 HIS 17 HA 0.18 0.18 1.01 -0.75 4.63 5.24 1stuA12 HIS 17 HB2 0.08 -0.04 0.14 -0.04 3.26 3.40 1stuA12 HIS 17 HB3 0.09 0.06 0.02 -0.04 3.20 3.33 1stuA12 HIS 17 HD2 0.05 0.01 -0.15 -0.04 6.97 6.83 1stuA12 HIS 17 HE1 0.06 0.03 -0.05 -0.04 7.75 7.75 1stuA12 PHE 18 H 0.39 0.16 0.04 -0.55 8.34 8.37 1stuA12 PHE 18 HA 0.03 0.16 0.58 -0.75 4.62 4.63 1stuA12 PHE 18 HB2 0.07 -0.02 0.10 -0.04 3.15 3.25 1stuA12 PHE 18 HB3 0.03 -0.04 -0.11 -0.04 3.06 2.91 1stuA12 PHE 18 HD2 -0.04 -0.13 -0.21 -0.04 7.28 6.86 1stuA12 PHE 18 HE2 -0.10 0.05 -0.02 -0.04 7.38 7.26 1stuA12 PHE 18 HZ -0.08 -0.03 0.04 -0.04 7.32 7.22 1stuA12 LYS 19 H 0.05 0.55 0.12 -0.55 8.42 8.59 1stuA12 LYS 19 HA 0.10 0.05 0.67 -0.75 4.32 4.39 1stuA12 LYS 19 HB2 0.06 0.02 -0.01 -0.04 1.87 1.89 1stuA12 LYS 19 HB3 0.09 0.06 -0.24 -0.04 1.79 1.65 1stuA12 LYS 19 HG2 0.04 0.30 0.16 -0.04 1.46 1.92 1stuA12 LYS 19 HG3 0.03 -0.12 0.06 -0.04 1.46 1.39 1stuA12 LYS 19 HD2 0.03 -0.04 -0.06 -0.04 1.69 1.58 1stuA12 LYS 19 HD3 0.03 0.00 -0.06 -0.04 1.68 1.61 1stuA12 LYS 19 HE2 0.04 -0.01 -0.09 -0.04 2.99 2.89 1stuA12 LYS 19 HE3 0.09 0.08 -0.18 -0.04 2.99 2.94 1stuA12 VAL 20 H 0.07 0.15 0.08 -0.55 8.24 7.99 1stuA12 VAL 20 HA 0.06 -0.02 0.73 -0.75 4.13 4.15 1stuA12 VAL 20 HB 0.07 0.03 0.11 -0.04 2.12 2.29 1stuA12 VAL 20 HG13 0.19 0.00 -0.16 -0.04 0.97 0.96 1stuA12 VAL 20 HG23 0.05 -0.01 -0.10 -0.04 0.95 0.85 1stuA12 LEU 21 H 0.06 0.42 0.40 -0.55 8.37 8.70 1stuA12 LEU 21 HA 0.04 0.13 0.65 -0.75 4.35 4.42 1stuA12 LEU 21 HB2 0.02 -0.00 0.05 -0.04 1.64 1.67 1stuA12 LEU 21 HB3 0.02 -0.00 0.11 -0.04 1.64 1.73 1stuA12 LEU 21 HG 0.02 0.26 0.32 -0.04 1.64 2.20 1stuA12 LEU 21 HD13 0.00 -0.02 -0.01 -0.04 0.93 0.86 1stuA12 LEU 21 HD23 0.02 0.00 -0.12 -0.04 0.89 0.76 1stuA12 ARG 22 H 0.10 0.09 0.09 -0.55 8.46 8.20 1stuA12 ARG 22 HA 0.11 0.05 0.23 -0.75 4.34 3.97 1stuA12 ARG 22 HB2 0.01 0.00 -0.52 -0.04 1.90 1.35 1stuA12 ARG 22 HB3 -0.02 0.04 0.07 -0.04 1.80 1.85 1stuA12 ARG 22 HG2 0.03 -0.10 0.15 -0.04 1.67 1.71 1stuA12 ARG 22 HG3 0.03 0.21 0.30 -0.04 1.67 2.17 1stuA12 ARG 22 HD2 -0.01 0.04 0.04 -0.04 3.22 3.26 1stuA12 ARG 22 HD3 0.01 -0.05 0.06 -0.04 3.22 3.19 1stuA12 GLU 23 H -0.10 0.24 0.06 -0.55 8.60 8.25 1stuA12 GLU 23 HA -0.73 0.06 1.16 -0.75 4.29 4.03 1stuA12 GLU 23 HB2 -0.60 -0.05 0.29 -0.04 2.09 1.70 1stuA12 GLU 23 HB3 -2.77 0.11 0.08 -0.04 1.99 -0.63 1stuA12 GLU 23 HG2 0.09 -0.14 -0.17 -0.04 2.34 2.07 1stuA12 GLU 23 HG3 -0.12 0.02 0.10 -0.04 2.34 2.30 1stuA12 GLU 24 H -0.14 -0.11 -0.08 -0.55 8.60 7.72 1stuA12 GLU 24 HA -0.04 -0.08 0.21 -0.75 4.29 3.63 1stuA12 GLU 24 HB2 -0.11 0.05 -0.51 -0.04 2.09 1.48 1stuA12 GLU 24 HB3 -0.02 0.18 -0.03 -0.04 1.99 2.09 1stuA12 GLU 24 HG2 0.27 0.03 -0.04 -0.04 2.34 2.56 1stuA12 GLU 24 HG3 0.06 -0.17 0.05 -0.04 2.34 2.24 1stuA12 GLY 25 H 0.08 0.09 -0.04 -0.55 8.43 8.01 1stuA12 GLY 25 HA2 -0.01 0.20 0.84 -0.51 4.01 4.53 1stuA12 GLY 25 HA3 0.02 -0.04 0.33 -0.51 4.01 3.81 1stuA12 PRO 26 HA -0.03 0.09 0.41 -0.51 4.44 4.40 1stuA12 PRO 26 HB2 -0.04 -0.07 0.15 -0.04 2.28 2.27 1stuA12 PRO 26 HB3 -0.00 0.06 0.11 -0.04 2.02 2.15 1stuA12 PRO 26 HG2 0.24 0.00 0.10 -0.04 2.03 2.33 1stuA12 PRO 26 HG3 0.06 0.07 0.09 -0.04 2.03 2.21 1stuA12 PRO 26 HD2 0.13 0.05 0.18 -0.04 3.68 4.00 1stuA12 PRO 26 HD3 0.04 0.14 0.17 -0.04 3.65 3.96 1stuA12 ALA 27 H -0.38 0.05 -0.01 -0.55 8.40 7.52 1stuA12 ALA 27 HA -0.25 0.29 0.85 -0.75 4.34 4.48 1stuA12 ALA 27 HB3 -0.52 0.01 0.10 -0.04 1.41 0.96 1stuA12 HIS 28 H -0.39 0.16 0.13 -0.55 8.41 7.76 1stuA12 HIS 28 HA -0.03 -0.00 0.35 -0.75 4.63 4.19 1stuA12 HIS 28 HB2 -0.05 0.04 0.21 -0.04 3.26 3.42 1stuA12 HIS 28 HB3 -0.03 0.02 0.10 -0.04 3.20 3.25 1stuA12 HIS 28 HD2 -0.02 0.05 -0.02 -0.04 6.97 6.93 1stuA12 HIS 28 HE1 -0.02 0.02 -0.01 -0.04 7.75 7.70 1stuA12 MET 29 H -0.10 -0.00 -0.49 -0.55 8.47 7.33 1stuA12 MET 29 HA -0.18 0.43 0.24 -0.75 4.52 4.25 1stuA12 MET 29 HB2 -0.20 0.01 0.10 -0.04 2.15 2.02 1stuA12 MET 29 HB3 -0.12 0.09 0.00 -0.04 2.03 1.96 1stuA12 MET 29 HG2 -0.06 -0.13 -0.19 -0.04 2.63 2.21 1stuA12 MET 29 HG3 -0.05 -0.01 -0.13 -0.04 2.56 2.33 1stuA12 MET 29 HE3 -0.04 -0.02 -0.01 -0.04 2.10 1.99 1stuA12 LYS 30 H -0.03 -0.11 -0.73 -0.55 8.42 6.99 1stuA12 LYS 30 HA 0.04 -0.01 0.23 -0.75 4.32 3.83 1stuA12 LYS 30 HB2 0.02 -0.06 -0.02 -0.04 1.87 1.78 1stuA12 LYS 30 HB3 0.04 0.02 -0.16 -0.04 1.79 1.65 1stuA12 LYS 30 HG2 0.06 -0.03 0.00 -0.04 1.46 1.45 1stuA12 LYS 30 HG3 0.03 -0.02 -0.01 -0.04 1.46 1.41 1stuA12 LYS 30 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.65 1stuA12 LYS 30 HD3 0.03 0.02 -0.04 -0.04 1.68 1.65 1stuA12 LYS 30 HE2 0.03 0.02 -0.04 -0.04 2.99 2.97 1stuA12 LYS 30 HE3 0.04 -0.03 -0.01 -0.04 2.99 2.95 1stuA12 ASN 31 H -0.06 0.23 -0.47 -0.55 8.53 7.68 1stuA12 ASN 31 HA 0.10 -0.08 0.69 -0.75 4.76 4.72 1stuA12 ASN 31 HB2 -0.04 -0.06 -0.04 -0.04 2.88 2.70 1stuA12 ASN 31 HB3 0.02 0.32 0.06 -0.04 2.79 3.15 1stuA12 ASN 31 HD21 -0.01 -0.01 0.00 -0.04 7.03 6.97 1stuA12 ASN 31 HD22 0.00 -0.06 -0.01 -0.04 7.74 7.63 1stuA12 PHE 32 H 0.18 0.41 -0.03 -0.55 8.34 8.35 1stuA12 PHE 32 HA 0.01 0.18 1.08 -0.75 4.62 5.14 1stuA12 PHE 32 HB2 0.01 -0.11 0.11 -0.04 3.15 3.13 1stuA12 PHE 32 HB3 0.01 -0.09 0.01 -0.04 3.06 2.95 1stuA12 PHE 32 HD2 0.01 -0.01 -0.25 -0.04 7.28 6.99 1stuA12 PHE 32 HE2 0.01 -0.12 -0.23 -0.04 7.38 7.00 1stuA12 PHE 32 HZ 0.01 -0.10 -0.05 -0.04 7.32 7.14 1stuA12 ILE 33 H 0.03 0.30 0.13 -0.55 8.25 8.17 1stuA12 ILE 33 HA 0.03 0.11 0.45 -0.75 4.18 4.02 1stuA12 ILE 33 HB 0.01 -0.03 0.17 -0.04 1.89 2.01 1stuA12 ILE 33 HG12 -0.03 -0.08 0.02 -0.04 1.49 1.36 1stuA12 ILE 33 HG13 -0.02 0.08 -0.06 -0.04 1.21 1.17 1stuA12 ILE 33 HG23 -0.01 -0.00 -0.15 -0.04 0.93 0.73 1stuA12 ILE 33 HD13 -0.02 0.02 -0.23 -0.04 0.88 0.61 1stuA12 THR 34 H 0.03 0.74 0.24 -0.55 8.28 8.74 1stuA12 THR 34 HA 0.03 0.00 0.73 -0.75 4.39 4.39 1stuA12 THR 34 HB -0.03 0.16 0.25 -0.04 4.32 4.66 1stuA12 THR 34 HG23 -0.05 -0.01 -0.37 -0.04 1.22 0.75 1stuA12 ALA 35 H -0.01 0.45 0.33 -0.55 8.40 8.63 1stuA12 ALA 35 HA -0.08 -0.06 0.46 -0.75 4.34 3.91 1stuA12 ALA 35 HB3 -0.02 0.02 0.06 -0.04 1.41 1.44 1stuA12 CYS 36 H -0.20 0.48 -0.02 -0.55 8.50 8.20 1stuA12 CYS 36 HA -0.24 0.14 0.85 -0.75 4.58 4.58 1stuA12 CYS 36 HB2 -0.47 0.02 -0.06 -0.04 2.97 2.41 1stuA12 CYS 36 HB3 -2.29 -0.14 -0.13 -0.04 2.97 0.37 1stuA12 ILE 37 H 0.08 0.55 0.05 -0.55 8.25 8.38 1stuA12 ILE 37 HA 0.01 0.09 0.61 -0.75 4.18 4.14 1stuA12 ILE 37 HB 0.10 0.08 -0.01 -0.04 1.89 2.02 1stuA12 ILE 37 HG12 0.04 0.01 -0.41 -0.04 1.49 1.09 1stuA12 ILE 37 HG13 0.08 0.01 -0.19 -0.04 1.21 1.07 1stuA12 ILE 37 HG23 0.28 -0.09 -0.16 -0.04 0.93 0.92 1stuA12 ILE 37 HD13 0.07 0.04 -0.55 -0.04 0.88 0.40 1stuA12 VAL 38 H 0.01 0.69 0.18 -0.55 8.24 8.58 1stuA12 VAL 38 HA 0.01 0.31 0.56 -0.75 4.13 4.25 1stuA12 VAL 38 HB -0.00 -0.07 -0.05 -0.04 2.12 1.96 1stuA12 VAL 38 HG13 -0.00 0.03 -0.19 -0.04 0.97 0.77 1stuA12 VAL 38 HG23 -0.01 0.00 0.03 -0.04 0.95 0.93 1stuA12 GLY 39 H 0.02 -0.03 0.32 -0.55 8.43 8.19 1stuA12 GLY 39 HA2 0.02 0.19 0.43 -0.51 4.01 4.15 1stuA12 GLY 39 HA3 0.01 0.10 0.42 -0.51 4.01 4.04 1stuA12 SER 40 H 0.05 -0.05 -0.78 -0.55 8.46 7.13 1stuA12 SER 40 HA 0.05 -0.05 0.20 -0.75 4.49 3.93 1stuA12 SER 40 HB2 0.02 -0.08 0.07 -0.04 3.95 3.93 1stuA12 SER 40 HB3 0.02 0.02 -0.40 -0.04 3.93 3.53 1stuA12 ILE 41 H 0.02 0.35 -0.65 -0.55 8.25 7.42 1stuA12 ILE 41 HA 0.01 0.06 0.69 -0.75 4.18 4.18 1stuA12 ILE 41 HB 0.00 0.02 0.05 -0.04 1.89 1.92 1stuA12 ILE 41 HG12 0.00 -0.03 -0.00 -0.04 1.49 1.42 1stuA12 ILE 41 HG13 0.01 -0.03 -0.12 -0.04 1.21 1.02 1stuA12 ILE 41 HG23 -0.00 0.01 -0.01 -0.04 0.93 0.88 1stuA12 ILE 41 HD13 0.01 0.10 0.05 -0.04 0.88 1.00 1stuA12 VAL 42 H 0.00 0.14 0.15 -0.55 8.24 7.98 1stuA12 VAL 42 HA -0.01 0.08 0.71 -0.75 4.13 4.16 1stuA12 VAL 42 HB -0.01 -0.04 -0.11 -0.04 2.12 1.92 1stuA12 VAL 42 HG13 -0.00 -0.04 -0.36 -0.04 0.97 0.53 1stuA12 VAL 42 HG23 0.01 0.02 -0.01 -0.04 0.95 0.92 1stuA12 THR 43 H -0.05 0.68 0.19 -0.55 8.28 8.55 1stuA12 THR 43 HA -0.04 0.08 0.90 -0.75 4.39 4.58 1stuA12 THR 43 HB -0.05 0.03 0.13 -0.04 4.32 4.39 1stuA12 THR 43 HG23 -0.06 0.01 -0.07 -0.04 1.22 1.07 1stuA12 GLU 44 H -0.05 0.12 0.02 -0.55 8.60 8.15 1stuA12 GLU 44 HA -0.13 0.07 0.90 -0.75 4.29 4.37 1stuA12 GLU 44 HB2 -0.04 -0.10 -0.70 -0.04 2.09 1.21 1stuA12 GLU 44 HB3 -0.04 -0.01 -0.08 -0.04 1.99 1.82 1stuA12 GLU 44 HG2 -0.03 -0.09 -0.36 -0.04 2.34 1.81 1stuA12 GLU 44 HG3 -0.02 0.02 -0.15 -0.04 2.34 2.14 1stuA12 GLY 45 H -0.06 0.17 0.01 -0.55 8.43 8.01 1stuA12 GLY 45 HA2 -0.03 0.10 0.57 -0.51 4.01 4.14 1stuA12 GLY 45 HA3 -0.05 0.14 0.10 -0.51 4.01 3.68 1stuA12 GLU 46 H -0.01 0.20 0.00 -0.55 8.60 8.25 1stuA12 GLU 46 HA 0.03 0.20 0.39 -0.75 4.29 4.16 1stuA12 GLU 46 HB2 0.00 0.05 0.04 -0.04 2.09 2.15 1stuA12 GLU 46 HB3 -0.01 -0.05 -0.01 -0.04 1.99 1.89 1stuA12 GLU 46 HG2 -0.01 0.01 0.05 -0.04 2.34 2.34 1stuA12 GLU 46 HG3 -0.00 -0.01 0.10 -0.04 2.34 2.38 1stuA12 GLY 47 H 0.07 0.57 0.37 -0.55 8.43 8.90 1stuA12 GLY 47 HA2 0.05 0.01 0.27 -0.51 4.01 3.82 1stuA12 GLY 47 HA3 0.08 -0.05 0.21 -0.51 4.01 3.74 1stuA12 ASN 48 H 0.07 0.07 0.05 -0.55 8.53 8.16 1stuA12 ASN 48 HA 0.09 0.16 0.87 -0.75 4.76 5.13 1stuA12 ASN 48 HB2 0.04 -0.06 0.16 -0.04 2.88 2.98 1stuA12 ASN 48 HB3 0.04 -0.01 0.05 -0.04 2.79 2.84 1stuA12 ASN 48 HD21 0.02 -0.04 -0.02 -0.04 7.03 6.95 1stuA12 ASN 48 HD22 0.01 0.03 -0.05 -0.04 7.74 7.69 1stuA12 GLY 49 H 0.25 0.38 0.13 -0.55 8.43 8.64 1stuA12 GLY 49 HA2 0.13 -0.04 0.36 -0.51 4.01 3.95 1stuA12 GLY 49 HA3 0.08 0.04 0.66 -0.51 4.01 4.28 1stuA12 LYS 50 H 0.10 0.07 0.13 -0.55 8.42 8.18 1stuA12 LYS 50 HA -0.05 0.10 0.37 -0.75 4.32 3.99 1stuA12 LYS 50 HB2 -0.02 -0.13 0.18 -0.04 1.87 1.86 1stuA12 LYS 50 HB3 -0.08 0.02 0.05 -0.04 1.79 1.74 1stuA12 LYS 50 HG2 0.07 0.04 0.05 -0.04 1.46 1.58 1stuA12 LYS 50 HG3 0.14 0.01 0.12 -0.04 1.46 1.69 1stuA12 LYS 50 HD2 0.03 -0.05 0.09 -0.04 1.69 1.71 1stuA12 LYS 50 HD3 0.03 0.02 0.04 -0.04 1.68 1.72 1stuA12 LYS 50 HE2 0.07 -0.00 0.05 -0.04 2.99 3.07 1stuA12 LYS 50 HE3 0.04 0.00 0.04 -0.04 2.99 3.03 1stuA12 LYS 51 H -0.06 0.01 -0.13 -0.55 8.42 7.69 1stuA12 LYS 51 HA -0.17 0.13 0.57 -0.75 4.32 4.10 1stuA12 LYS 51 HB2 -0.03 0.05 0.04 -0.04 1.87 1.89 1stuA12 LYS 51 HB3 -0.04 -0.16 0.18 -0.04 1.79 1.73 1stuA12 LYS 51 HG2 -0.06 0.03 0.02 -0.04 1.46 1.41 1stuA12 LYS 51 HG3 -0.08 -0.04 -0.04 -0.04 1.46 1.27 1stuA12 LYS 51 HD2 -0.02 0.00 0.02 -0.04 1.69 1.65 1stuA12 LYS 51 HD3 -0.02 0.01 0.02 -0.04 1.68 1.65 1stuA12 LYS 51 HE2 -0.03 0.02 -0.00 -0.04 2.99 2.93 1stuA12 LYS 51 HE3 -0.02 -0.00 0.01 -0.04 2.99 2.93 1stuA12 VAL 52 H -0.03 0.14 0.09 -0.55 8.24 7.89 1stuA12 VAL 52 HA 0.02 -0.03 0.41 -0.75 4.13 3.78 1stuA12 VAL 52 HB 0.02 0.05 -0.63 -0.04 2.12 1.52 1stuA12 VAL 52 HG13 0.07 -0.00 -0.14 -0.04 0.97 0.86 1stuA12 VAL 52 HG23 0.03 -0.03 0.04 -0.04 0.95 0.95 1stuA12 SER 53 H -0.05 0.60 -0.89 -0.55 8.46 7.57 1stuA12 SER 53 HA 0.08 0.06 0.43 -0.75 4.49 4.30 1stuA12 SER 53 HB2 0.12 -0.00 -0.02 -0.04 3.95 4.01 1stuA12 SER 53 HB3 -0.08 0.29 0.09 -0.04 3.93 4.19 1stuA12 LYS 54 H 0.02 0.05 -0.38 -0.55 8.42 7.55 1stuA12 LYS 54 HA 0.22 0.10 0.35 -0.75 4.32 4.23 1stuA12 LYS 54 HB2 0.06 -0.06 0.06 -0.04 1.87 1.89 1stuA12 LYS 54 HB3 0.12 -0.01 -0.07 -0.04 1.79 1.79 1stuA12 LYS 54 HG2 0.12 0.01 -0.00 -0.04 1.46 1.55 1stuA12 LYS 54 HG3 0.25 0.02 -0.02 -0.04 1.46 1.67 1stuA12 LYS 54 HD2 0.07 0.04 -0.04 -0.04 1.69 1.71 1stuA12 LYS 54 HD3 0.03 -0.06 0.00 -0.04 1.68 1.61 1stuA12 LYS 54 HE2 0.03 -0.03 0.00 -0.04 2.99 2.94 1stuA12 LYS 54 HE3 0.04 0.07 -0.01 -0.04 2.99 3.04 1stuA12 LYS 55 H 0.06 -0.01 -0.22 -0.55 8.42 7.70 1stuA12 LYS 55 HA 0.11 -0.04 0.44 -0.75 4.32 4.08 1stuA12 LYS 55 HB2 0.04 0.03 0.31 -0.04 1.87 2.21 1stuA12 LYS 55 HB3 0.04 0.05 0.08 -0.04 1.79 1.92 1stuA12 LYS 55 HG2 0.05 -0.06 0.07 -0.04 1.46 1.47 1stuA12 LYS 55 HG3 0.03 -0.06 0.12 -0.04 1.46 1.50 1stuA12 LYS 55 HD2 0.03 0.02 0.05 -0.04 1.69 1.74 1stuA12 LYS 55 HD3 0.02 0.02 0.05 -0.04 1.68 1.73 1stuA12 LYS 55 HE2 0.03 -0.03 0.08 -0.04 2.99 3.02 1stuA12 LYS 55 HE3 0.02 0.06 0.03 -0.04 2.99 3.05 1stuA12 ARG 56 H 0.04 0.33 0.08 -0.55 8.46 8.36 1stuA12 ARG 56 HA 0.02 -0.01 0.27 -0.75 4.34 3.87 1stuA12 ARG 56 HB2 0.03 -0.09 0.06 -0.04 1.90 1.86 1stuA12 ARG 56 HB3 0.03 0.09 -0.01 -0.04 1.80 1.88 1stuA12 ARG 56 HG2 0.02 0.15 -0.75 -0.04 1.67 1.05 1stuA12 ARG 56 HG3 0.00 -0.09 -0.50 -0.04 1.67 1.04 1stuA12 ARG 56 HD2 0.00 -0.04 0.04 -0.04 3.22 3.18 1stuA12 ARG 56 HD3 0.02 -0.04 -0.03 -0.04 3.22 3.13 1stuA12 ALA 57 H 0.02 0.37 -0.66 -0.55 8.40 7.57 1stuA12 ALA 57 HA -0.14 0.02 0.40 -0.75 4.34 3.86 1stuA12 ALA 57 HB3 -0.35 0.11 0.11 -0.04 1.41 1.23 1stuA12 ALA 58 H 0.17 0.56 0.10 -0.55 8.40 8.67 1stuA12 ALA 58 HA 0.27 0.02 0.48 -0.75 4.34 4.35 1stuA12 ALA 58 HB3 0.36 0.00 0.02 -0.04 1.41 1.75 1stuA12 GLU 59 H 0.08 0.44 -0.02 -0.55 8.60 8.55 1stuA12 GLU 59 HA 0.03 -0.05 0.34 -0.75 4.29 3.86 1stuA12 GLU 59 HB2 0.03 0.01 -0.02 -0.04 2.09 2.07 1stuA12 GLU 59 HB3 0.02 0.05 -0.07 -0.04 1.99 1.94 1stuA12 GLU 59 HG2 0.02 0.02 0.03 -0.04 2.34 2.37 1stuA12 GLU 59 HG3 0.04 -0.08 0.02 -0.04 2.34 2.28 1stuA12 LYS 60 H -0.01 0.43 -0.52 -0.55 8.42 7.77 1stuA12 LYS 60 HA -0.01 -0.06 0.34 -0.75 4.32 3.83 1stuA12 LYS 60 HB2 -0.03 -0.15 0.14 -0.04 1.87 1.79 1stuA12 LYS 60 HB3 -0.07 0.24 0.19 -0.04 1.79 2.11 1stuA12 LYS 60 HG2 -0.07 0.25 -0.11 -0.04 1.46 1.49 1stuA12 LYS 60 HG3 -0.04 -0.12 -0.07 -0.04 1.46 1.19 1stuA12 LYS 60 HD2 -0.02 -0.11 0.04 -0.04 1.69 1.56 1stuA12 LYS 60 HD3 -0.03 -0.19 0.19 -0.04 1.68 1.61 1stuA12 LYS 60 HE2 -0.03 -0.17 -0.04 -0.04 2.99 2.71 1stuA12 LYS 60 HE3 -0.04 0.05 -0.02 -0.04 2.99 2.94 1stuA12 MET 61 H -0.05 0.42 -0.13 -0.55 8.47 8.16 1stuA12 MET 61 HA -0.04 0.03 0.42 -0.75 4.52 4.18 1stuA12 MET 61 HB2 0.05 0.08 0.41 -0.04 2.15 2.64 1stuA12 MET 61 HB3 0.03 -0.08 0.04 -0.04 2.03 1.98 1stuA12 MET 61 HG2 -0.18 0.20 0.15 -0.04 2.63 2.75 1stuA12 MET 61 HG3 -0.30 -0.17 -0.02 -0.04 2.56 2.03 1stuA12 MET 61 HE3 -0.08 0.05 0.18 -0.04 2.10 2.21 1stuA12 LEU 62 H 0.04 0.40 0.08 -0.55 8.37 8.34 1stuA12 LEU 62 HA 0.01 0.02 0.38 -0.75 4.35 4.00 1stuA12 LEU 62 HB2 0.02 -0.01 0.10 -0.04 1.64 1.71 1stuA12 LEU 62 HB3 0.01 0.00 0.00 -0.04 1.64 1.62 1stuA12 LEU 62 HG 0.05 0.00 -0.02 -0.04 1.64 1.64 1stuA12 LEU 62 HD13 0.02 -0.01 -0.20 -0.04 0.93 0.70 1stuA12 LEU 62 HD23 0.04 -0.01 0.05 -0.04 0.89 0.92 1stuA12 VAL 63 H 0.01 0.43 -0.07 -0.55 8.24 8.06 1stuA12 VAL 63 HA 0.00 -0.06 0.31 -0.75 4.13 3.63 1stuA12 VAL 63 HB -0.00 0.26 0.13 -0.04 2.12 2.47 1stuA12 VAL 63 HG13 -0.00 -0.03 -0.09 -0.04 0.97 0.81 1stuA12 VAL 63 HG23 0.01 -0.08 0.04 -0.04 0.95 0.88 1stuA12 GLU 64 H -0.01 0.36 -0.82 -0.55 8.60 7.59 1stuA12 GLU 64 HA -0.01 -0.06 0.50 -0.75 4.29 3.97 1stuA12 GLU 64 HB2 -0.02 0.37 0.46 -0.04 2.09 2.85 1stuA12 GLU 64 HB3 -0.01 -0.12 0.12 -0.04 1.99 1.93 1stuA12 GLU 64 HG2 -0.02 -0.05 0.02 -0.04 2.34 2.25 1stuA12 GLU 64 HG3 -0.01 -0.10 0.04 -0.04 2.34 2.22 1stuA12 LEU 65 H -0.00 0.55 0.19 -0.55 8.37 8.56 1stuA12 LEU 65 HA -0.00 -0.03 0.37 -0.75 4.35 3.94 1stuA12 LEU 65 HB2 -0.00 -0.02 -0.02 -0.04 1.64 1.56 1stuA12 LEU 65 HB3 -0.00 -0.04 0.10 -0.04 1.64 1.66 1stuA12 LEU 65 HG 0.00 0.33 0.29 -0.04 1.64 2.23 1stuA12 LEU 65 HD13 0.00 -0.05 -0.04 -0.04 0.93 0.80 1stuA12 LEU 65 HD23 -0.00 -0.06 -0.18 -0.04 0.89 0.61 1stuA12 GLN 66 H -0.00 0.46 -0.70 -0.55 8.47 7.68 1stuA12 GLN 66 HA 0.00 0.04 0.51 -0.75 4.36 4.15 1stuA12 GLN 66 HB2 0.00 0.10 0.04 -0.04 2.15 2.25 1stuA12 GLN 66 HB3 0.00 -0.07 0.01 -0.04 2.02 1.91 1stuA12 GLN 66 HG2 0.00 0.27 -0.19 -0.04 2.40 2.44 1stuA12 GLN 66 HG3 0.00 -0.10 -0.10 -0.04 2.39 2.15 1stuA12 GLN 66 HE21 0.00 -0.01 -0.10 -0.04 6.97 6.82 1stuA12 GLN 66 HE22 0.00 0.01 0.01 -0.04 7.69 7.67 1stuA12 LYS 67 H -0.00 0.48 -0.03 -0.55 8.42 8.31 1stuA12 LYS 67 HA -0.00 -0.03 0.48 -0.75 4.32 4.02 1stuA12 LYS 67 HB2 -0.00 0.17 0.33 -0.04 1.87 2.33 1stuA12 LYS 67 HB3 -0.00 -0.08 -0.00 -0.04 1.79 1.66 1stuA12 LYS 67 HG2 -0.00 -0.04 0.08 -0.04 1.46 1.45 1stuA12 LYS 67 HG3 -0.00 0.04 0.07 -0.04 1.46 1.52 1stuA12 LYS 67 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.64 1stuA12 LYS 67 HD3 -0.00 -0.02 0.02 -0.04 1.68 1.64 1stuA12 LYS 67 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.93 1stuA12 LYS 67 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1stuA12 LEU 68 H -0.00 0.46 -0.20 -0.55 8.37 8.08 1stuA12 LEU 68 HA -0.00 0.01 0.23 -0.75 4.35 3.84 1stuA12 LEU 68 HB2 -0.00 0.11 0.05 -0.04 1.64 1.75 1stuA12 LEU 68 HB3 -0.00 -0.06 0.04 -0.04 1.64 1.58 1stuA12 LEU 68 HG -0.00 0.24 -0.04 -0.04 1.64 1.80 1stuA12 LEU 68 HD13 -0.00 -0.02 -0.05 -0.04 0.93 0.81 1stuA12 LEU 68 HD23 -0.00 -0.03 -0.10 -0.04 0.89 0.72