============================================================================= 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 -6.912 0.212 6.901 -99.200 -91.000 HIS 17 0.900 -6.254 -7.384 5.034 -99.200 -91.000 PHE 18 1.000 -2.206 0.408 3.100 -99.200 -91.000 HIS 28 0.900 23.498 3.652 -3.284 -99.200 -91.000 PHE 32 1.000 12.412 -2.128 3.882 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1stuA3 PRO 1 HA -0.02 0.04 0.18 -0.51 4.44 4.14 1stuA3 PRO 1 HB2 -0.12 0.03 -0.13 -0.04 2.28 2.02 1stuA3 PRO 1 HB3 -0.04 0.05 0.03 -0.04 2.02 2.02 1stuA3 PRO 1 HG2 -0.09 -0.04 -0.02 -0.04 2.03 1.84 1stuA3 PRO 1 HG3 -0.05 0.06 0.03 -0.04 2.03 2.03 1stuA3 PRO 1 HD2 -0.05 -0.03 0.07 -0.04 3.68 3.63 1stuA3 PRO 1 HD3 -0.03 0.09 0.04 -0.04 3.65 3.71 1stuA3 ILE 2 H -0.09 0.23 0.08 -0.55 8.25 7.92 1stuA3 ILE 2 HA -0.18 0.11 0.50 -0.75 4.18 3.85 1stuA3 ILE 2 HB 0.03 0.00 0.12 -0.04 1.89 2.00 1stuA3 ILE 2 HG12 -0.13 0.01 0.11 -0.04 1.49 1.44 1stuA3 ILE 2 HG13 -0.16 0.06 0.04 -0.04 1.21 1.10 1stuA3 ILE 2 HG23 0.14 0.01 0.03 -0.04 0.93 1.08 1stuA3 ILE 2 HD13 -0.58 -0.03 -0.15 -0.04 0.88 0.08 1stuA3 SER 3 H 0.05 0.13 -0.00 -0.55 8.46 8.09 1stuA3 SER 3 HA 0.14 0.08 0.30 -0.75 4.49 4.26 1stuA3 SER 3 HB2 0.02 0.03 0.08 -0.04 3.95 4.04 1stuA3 SER 3 HB3 0.03 -0.03 0.04 -0.04 3.93 3.92 1stuA3 GLN 4 H 0.05 -0.02 -0.83 -0.55 8.47 7.13 1stuA3 GLN 4 HA 0.04 0.08 0.37 -0.75 4.36 4.10 1stuA3 GLN 4 HB2 0.03 0.01 0.05 -0.04 2.15 2.20 1stuA3 GLN 4 HB3 0.03 0.04 -0.03 -0.04 2.02 2.02 1stuA3 GLN 4 HG2 0.02 -0.04 -0.04 -0.04 2.40 2.30 1stuA3 GLN 4 HG3 0.01 0.01 -0.00 -0.04 2.39 2.37 1stuA3 GLN 4 HE21 0.02 -0.00 -0.03 -0.04 6.97 6.91 1stuA3 GLN 4 HE22 0.02 0.03 -0.02 -0.04 7.69 7.67 1stuA3 VAL 5 H 0.09 0.41 -0.00 -0.55 8.24 8.18 1stuA3 VAL 5 HA 0.04 0.00 0.42 -0.75 4.13 3.83 1stuA3 VAL 5 HB 0.20 -0.04 0.25 -0.04 2.12 2.50 1stuA3 VAL 5 HG13 -0.12 -0.02 -0.02 -0.04 0.97 0.78 1stuA3 VAL 5 HG23 0.27 -0.02 0.14 -0.04 0.95 1.30 1stuA3 HIS 6 H 0.02 0.43 0.01 -0.55 8.41 8.32 1stuA3 HIS 6 HA 0.03 -0.02 0.30 -0.75 4.63 4.18 1stuA3 HIS 6 HB2 0.05 0.03 0.04 -0.04 3.26 3.35 1stuA3 HIS 6 HB3 0.04 -0.00 -0.00 -0.04 3.20 3.19 1stuA3 HIS 6 HD2 0.12 -0.08 -0.39 -0.04 6.97 6.57 1stuA3 HIS 6 HE1 0.15 0.11 0.15 -0.04 7.75 8.11 1stuA3 GLU 7 H 0.12 0.33 -0.82 -0.55 8.60 7.68 1stuA3 GLU 7 HA 0.05 -0.05 0.43 -0.75 4.29 3.98 1stuA3 GLU 7 HB2 0.05 0.23 0.33 -0.04 2.09 2.66 1stuA3 GLU 7 HB3 0.03 -0.07 0.03 -0.04 1.99 1.94 1stuA3 GLU 7 HG2 0.04 -0.06 0.05 -0.04 2.34 2.32 1stuA3 GLU 7 HG3 0.05 0.15 0.05 -0.04 2.34 2.55 1stuA3 ILE 8 H 0.03 0.54 0.20 -0.55 8.25 8.47 1stuA3 ILE 8 HA 0.01 0.04 0.48 -0.75 4.18 3.95 1stuA3 ILE 8 HB -0.00 -0.00 -0.01 -0.04 1.89 1.83 1stuA3 ILE 8 HG12 0.01 -0.07 0.03 -0.04 1.49 1.42 1stuA3 ILE 8 HG13 0.01 0.31 0.39 -0.04 1.21 1.88 1stuA3 ILE 8 HG23 0.01 -0.02 0.02 -0.04 0.93 0.90 1stuA3 ILE 8 HD13 -0.02 0.00 -0.13 -0.04 0.88 0.69 1stuA3 GLY 9 H -0.02 0.52 0.01 -0.55 8.43 8.40 1stuA3 GLY 9 HA2 -0.05 -0.12 0.35 -0.51 4.01 3.68 1stuA3 GLY 9 HA3 -0.08 0.12 0.18 -0.51 4.01 3.72 1stuA3 ILE 10 H 0.00 0.48 -0.39 -0.55 8.25 7.79 1stuA3 ILE 10 HA -0.01 -0.02 0.35 -0.75 4.18 3.75 1stuA3 ILE 10 HB 0.04 0.49 0.22 -0.04 1.89 2.61 1stuA3 ILE 10 HG12 0.03 -0.08 -0.02 -0.04 1.49 1.38 1stuA3 ILE 10 HG13 0.05 -0.04 0.01 -0.04 1.21 1.19 1stuA3 ILE 10 HG23 0.02 -0.02 -0.14 -0.04 0.93 0.75 1stuA3 ILE 10 HD13 0.01 -0.02 0.02 -0.04 0.88 0.85 1stuA3 LYS 11 H 0.01 0.55 -0.08 -0.55 8.42 8.35 1stuA3 LYS 11 HA 0.00 -0.03 0.42 -0.75 4.32 3.97 1stuA3 LYS 11 HB2 0.01 0.36 0.30 -0.04 1.87 2.50 1stuA3 LYS 11 HB3 0.00 -0.06 0.05 -0.04 1.79 1.74 1stuA3 LYS 11 HG2 0.01 -0.04 0.10 -0.04 1.46 1.49 1stuA3 LYS 11 HG3 0.01 -0.00 0.08 -0.04 1.46 1.50 1stuA3 LYS 11 HD2 0.01 -0.03 0.02 -0.04 1.69 1.64 1stuA3 LYS 11 HD3 0.00 0.01 0.07 -0.04 1.68 1.72 1stuA3 LYS 11 HE2 0.00 -0.02 0.03 -0.04 2.99 2.96 1stuA3 LYS 11 HE3 0.01 0.00 0.04 -0.04 2.99 3.00 1stuA3 ARG 12 H -0.01 0.33 -0.83 -0.55 8.46 7.40 1stuA3 ARG 12 HA -0.01 0.17 0.88 -0.75 4.34 4.63 1stuA3 ARG 12 HB2 -0.01 0.17 -0.05 -0.04 1.90 1.97 1stuA3 ARG 12 HB3 -0.02 -0.11 0.10 -0.04 1.80 1.73 1stuA3 ARG 12 HG2 -0.01 -0.01 0.11 -0.04 1.67 1.73 1stuA3 ARG 12 HG3 -0.01 0.02 -0.07 -0.04 1.67 1.57 1stuA3 ARG 12 HD2 -0.01 -0.03 -0.03 -0.04 3.22 3.11 1stuA3 ARG 12 HD3 -0.01 -0.02 0.02 -0.04 3.22 3.16 1stuA3 ASN 13 H -0.01 0.47 -0.17 -0.55 8.53 8.28 1stuA3 ASN 13 HA -0.02 -0.01 0.37 -0.75 4.76 4.34 1stuA3 ASN 13 HB2 -0.01 0.12 -0.52 -0.04 2.88 2.43 1stuA3 ASN 13 HB3 -0.02 -0.09 0.16 -0.04 2.79 2.81 1stuA3 ASN 13 HD21 -0.01 0.02 -0.08 -0.04 7.03 6.93 1stuA3 ASN 13 HD22 -0.00 -0.04 -0.01 -0.04 7.74 7.64 1stuA3 MET 14 H -0.03 0.12 -0.68 -0.55 8.47 7.33 1stuA3 MET 14 HA -0.06 -0.05 0.73 -0.75 4.52 4.39 1stuA3 MET 14 HB2 -0.05 0.04 0.14 -0.04 2.15 2.24 1stuA3 MET 14 HB3 -0.08 -0.01 0.14 -0.04 2.03 2.04 1stuA3 MET 14 HG2 -0.05 -0.06 -0.11 -0.04 2.63 2.38 1stuA3 MET 14 HG3 -0.04 0.06 -0.05 -0.04 2.56 2.49 1stuA3 MET 14 HE3 -0.04 -0.02 -0.07 -0.04 2.10 1.93 1stuA3 THR 15 H -0.09 0.33 0.24 -0.55 8.28 8.21 1stuA3 THR 15 HA -0.17 0.00 0.14 -0.75 4.39 3.61 1stuA3 THR 15 HB -0.46 -0.04 -0.22 -0.04 4.32 3.56 1stuA3 THR 15 HG23 -0.23 -0.01 -0.02 -0.04 1.22 0.92 1stuA3 VAL 16 H -0.38 0.09 0.00 -0.55 8.24 7.41 1stuA3 VAL 16 HA -0.43 0.46 0.90 -0.75 4.13 4.31 1stuA3 VAL 16 HB -0.49 -0.04 0.16 -0.04 2.12 1.71 1stuA3 VAL 16 HG13 -0.74 -0.06 -0.02 -0.04 0.97 0.11 1stuA3 VAL 16 HG23 -0.22 0.00 -0.43 -0.04 0.95 0.26 1stuA3 HIS 17 H -0.35 0.46 0.03 -0.55 8.41 8.01 1stuA3 HIS 17 HA -0.01 0.21 0.99 -0.75 4.63 5.07 1stuA3 HIS 17 HB2 -0.09 -0.08 0.16 -0.04 3.26 3.21 1stuA3 HIS 17 HB3 -0.02 0.05 0.00 -0.04 3.20 3.19 1stuA3 HIS 17 HD2 0.06 0.10 -0.03 -0.04 6.97 7.05 1stuA3 HIS 17 HE1 -0.00 0.04 -0.07 -0.04 7.75 7.67 1stuA3 PHE 18 H 0.21 0.23 0.01 -0.55 8.34 8.23 1stuA3 PHE 18 HA 0.04 0.14 0.52 -0.75 4.62 4.56 1stuA3 PHE 18 HB2 0.10 0.01 0.16 -0.04 3.15 3.37 1stuA3 PHE 18 HB3 0.05 -0.07 -0.06 -0.04 3.06 2.94 1stuA3 PHE 18 HD2 0.01 0.02 -0.09 -0.04 7.28 7.17 1stuA3 PHE 18 HE2 -0.12 0.01 -0.13 -0.04 7.38 7.09 1stuA3 PHE 18 HZ -0.06 -0.02 0.07 -0.04 7.32 7.27 1stuA3 LYS 19 H 0.13 0.59 0.14 -0.55 8.42 8.72 1stuA3 LYS 19 HA 0.10 0.06 0.70 -0.75 4.32 4.43 1stuA3 LYS 19 HB2 0.06 0.04 -0.30 -0.04 1.87 1.63 1stuA3 LYS 19 HB3 0.05 -0.04 -0.03 -0.04 1.79 1.73 1stuA3 LYS 19 HG2 0.06 -0.01 0.11 -0.04 1.46 1.58 1stuA3 LYS 19 HG3 0.03 -0.00 -0.08 -0.04 1.46 1.37 1stuA3 LYS 19 HD2 0.03 -0.02 -0.11 -0.04 1.69 1.54 1stuA3 LYS 19 HD3 0.04 0.06 -0.11 -0.04 1.68 1.62 1stuA3 LYS 19 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.94 1stuA3 LYS 19 HE3 0.00 -0.00 -0.04 -0.04 2.99 2.91 1stuA3 VAL 20 H 0.08 0.16 0.07 -0.55 8.24 8.00 1stuA3 VAL 20 HA 0.11 0.02 0.72 -0.75 4.13 4.23 1stuA3 VAL 20 HB 0.06 0.03 0.16 -0.04 2.12 2.34 1stuA3 VAL 20 HG13 0.24 -0.00 -0.13 -0.04 0.97 1.04 1stuA3 VAL 20 HG23 0.06 -0.02 -0.07 -0.04 0.95 0.89 1stuA3 LEU 21 H 0.09 0.36 0.41 -0.55 8.37 8.69 1stuA3 LEU 21 HA 0.07 0.21 0.88 -0.75 4.35 4.76 1stuA3 LEU 21 HB2 0.03 -0.00 0.16 -0.04 1.64 1.79 1stuA3 LEU 21 HB3 0.04 0.03 -0.01 -0.04 1.64 1.66 1stuA3 LEU 21 HG 0.05 0.08 0.18 -0.04 1.64 1.91 1stuA3 LEU 21 HD13 0.02 -0.01 -0.00 -0.04 0.93 0.90 1stuA3 LEU 21 HD23 0.05 -0.10 0.10 -0.04 0.89 0.90 1stuA3 ARG 22 H 0.12 0.11 0.12 -0.55 8.46 8.27 1stuA3 ARG 22 HA -0.01 0.25 0.90 -0.75 4.34 4.72 1stuA3 ARG 22 HB2 0.02 0.04 -0.05 -0.04 1.90 1.86 1stuA3 ARG 22 HB3 -0.02 -0.23 0.06 -0.04 1.80 1.57 1stuA3 ARG 22 HG2 -0.03 -0.00 -0.00 -0.04 1.67 1.59 1stuA3 ARG 22 HG3 -0.06 -0.03 0.12 -0.04 1.67 1.65 1stuA3 ARG 22 HD2 0.00 0.02 -0.06 -0.04 3.22 3.13 1stuA3 ARG 22 HD3 -0.01 -0.01 0.02 -0.04 3.22 3.17 1stuA3 GLU 23 H -0.17 0.27 0.14 -0.55 8.60 8.29 1stuA3 GLU 23 HA -1.81 0.07 0.90 -0.75 4.29 2.70 1stuA3 GLU 23 HB2 -0.30 0.04 0.06 -0.04 2.09 1.84 1stuA3 GLU 23 HB3 -0.95 0.02 -0.01 -0.04 1.99 1.02 1stuA3 GLU 23 HG2 0.29 0.04 -0.15 -0.04 2.34 2.47 1stuA3 GLU 23 HG3 0.01 -0.13 -0.84 -0.04 2.34 1.34 1stuA3 GLU 24 H -0.72 0.31 0.15 -0.55 8.60 7.79 1stuA3 GLU 24 HA -0.17 0.19 0.85 -0.75 4.29 4.41 1stuA3 GLU 24 HB2 -0.14 -0.05 -0.08 -0.04 2.09 1.78 1stuA3 GLU 24 HB3 -0.07 0.01 0.01 -0.04 1.99 1.89 1stuA3 GLU 24 HG2 -0.04 -0.03 0.05 -0.04 2.34 2.28 1stuA3 GLU 24 HG3 -0.08 0.06 0.15 -0.04 2.34 2.43 1stuA3 GLY 25 H -0.05 0.12 0.05 -0.55 8.43 8.00 1stuA3 GLY 25 HA2 0.04 0.09 0.39 -0.51 4.01 4.02 1stuA3 GLY 25 HA3 0.02 0.09 0.89 -0.51 4.01 4.50 1stuA3 PRO 26 HA -0.01 0.12 0.40 -0.51 4.44 4.44 1stuA3 PRO 26 HB2 0.11 -0.00 0.10 -0.04 2.28 2.45 1stuA3 PRO 26 HB3 0.08 0.09 0.10 -0.04 2.02 2.25 1stuA3 PRO 26 HG2 0.36 0.04 0.08 -0.04 2.03 2.46 1stuA3 PRO 26 HG3 0.11 0.10 0.09 -0.04 2.03 2.29 1stuA3 PRO 26 HD2 0.14 0.12 0.16 -0.04 3.68 4.07 1stuA3 PRO 26 HD3 0.05 0.10 0.21 -0.04 3.65 3.96 1stuA3 ALA 27 H -0.43 0.05 -0.01 -0.55 8.40 7.47 1stuA3 ALA 27 HA -0.17 0.14 0.38 -0.75 4.34 3.94 1stuA3 ALA 27 HB3 -0.31 0.04 -0.03 -0.04 1.41 1.07 1stuA3 HIS 28 H 0.00 -0.03 0.01 -0.55 8.41 7.84 1stuA3 HIS 28 HA 0.01 0.16 0.47 -0.75 4.63 4.52 1stuA3 HIS 28 HB2 0.01 0.01 0.15 -0.04 3.26 3.40 1stuA3 HIS 28 HB3 0.01 0.11 0.14 -0.04 3.20 3.41 1stuA3 HIS 28 HD2 0.00 0.03 -0.05 -0.04 6.97 6.91 1stuA3 HIS 28 HE1 0.00 0.06 -0.07 -0.04 7.75 7.70 1stuA3 MET 29 H 0.09 -0.01 -0.07 -0.55 8.47 7.93 1stuA3 MET 29 HA 0.07 0.06 0.35 -0.75 4.52 4.24 1stuA3 MET 29 HB2 0.10 0.13 -0.43 -0.04 2.15 1.90 1stuA3 MET 29 HB3 0.07 -0.05 0.11 -0.04 2.03 2.12 1stuA3 MET 29 HG2 0.04 -0.05 -0.01 -0.04 2.63 2.58 1stuA3 MET 29 HG3 0.05 -0.00 0.15 -0.04 2.56 2.72 1stuA3 MET 29 HE3 0.01 -0.02 -0.02 -0.04 2.10 2.02 1stuA3 LYS 30 H 0.08 0.15 0.11 -0.55 8.42 8.20 1stuA3 LYS 30 HA 0.10 0.26 0.70 -0.75 4.32 4.63 1stuA3 LYS 30 HB2 0.11 -0.02 0.24 -0.04 1.87 2.16 1stuA3 LYS 30 HB3 0.28 -0.03 -0.06 -0.04 1.79 1.94 1stuA3 LYS 30 HG2 0.20 0.11 -0.00 -0.04 1.46 1.73 1stuA3 LYS 30 HG3 0.08 -0.08 -0.05 -0.04 1.46 1.36 1stuA3 LYS 30 HD2 0.06 -0.01 -0.01 -0.04 1.69 1.69 1stuA3 LYS 30 HD3 0.09 0.04 0.06 -0.04 1.68 1.83 1stuA3 LYS 30 HE2 0.26 -0.01 -0.04 -0.04 2.99 3.15 1stuA3 LYS 30 HE3 0.09 0.04 -0.03 -0.04 2.99 3.06 1stuA3 ASN 31 H 0.07 0.66 0.16 -0.55 8.53 8.87 1stuA3 ASN 31 HA 0.19 -0.23 0.68 -0.75 4.76 4.64 1stuA3 ASN 31 HB2 0.04 -0.01 -0.06 -0.04 2.88 2.80 1stuA3 ASN 31 HB3 0.07 0.26 -0.09 -0.04 2.79 2.99 1stuA3 ASN 31 HD21 0.07 -0.11 -0.06 -0.04 7.03 6.89 1stuA3 ASN 31 HD22 0.05 -0.03 -0.26 -0.04 7.74 7.47 1stuA3 PHE 32 H 0.37 0.02 -0.54 -0.55 8.34 7.64 1stuA3 PHE 32 HA 0.02 0.12 0.83 -0.75 4.62 4.83 1stuA3 PHE 32 HB2 0.02 0.05 0.18 -0.04 3.15 3.36 1stuA3 PHE 32 HB3 0.02 0.10 0.09 -0.04 3.06 3.23 1stuA3 PHE 32 HD2 0.01 -0.10 -0.30 -0.04 7.28 6.85 1stuA3 PHE 32 HE2 0.01 0.03 -0.14 -0.04 7.38 7.24 1stuA3 PHE 32 HZ 0.01 0.05 -0.07 -0.04 7.32 7.27 1stuA3 ILE 33 H 0.06 0.21 0.05 -0.55 8.25 8.03 1stuA3 ILE 33 HA 0.07 0.38 1.03 -0.75 4.18 4.91 1stuA3 ILE 33 HB 0.04 -0.08 0.21 -0.04 1.89 2.01 1stuA3 ILE 33 HG12 -0.01 -0.10 -0.04 -0.04 1.49 1.30 1stuA3 ILE 33 HG13 -0.00 0.04 -0.02 -0.04 1.21 1.19 1stuA3 ILE 33 HG23 0.03 0.07 -0.04 -0.04 0.93 0.96 1stuA3 ILE 33 HD13 0.01 0.02 -0.14 -0.04 0.88 0.73 1stuA3 THR 34 H 0.10 0.26 0.08 -0.55 8.28 8.17 1stuA3 THR 34 HA 0.12 0.04 0.67 -0.75 4.39 4.47 1stuA3 THR 34 HB 0.13 -0.05 0.08 -0.04 4.32 4.44 1stuA3 THR 34 HG23 0.21 0.03 -0.38 -0.04 1.22 1.03 1stuA3 ALA 35 H 0.08 0.49 0.32 -0.55 8.40 8.74 1stuA3 ALA 35 HA 0.02 -0.05 0.55 -0.75 4.34 4.10 1stuA3 ALA 35 HB3 0.02 0.02 0.10 -0.04 1.41 1.51 1stuA3 CYS 36 H -0.04 0.41 -0.03 -0.55 8.50 8.29 1stuA3 CYS 36 HA -0.36 0.33 0.79 -0.75 4.58 4.59 1stuA3 CYS 36 HB2 -0.50 0.02 -0.04 -0.04 2.97 2.42 1stuA3 CYS 36 HB3 -1.47 -0.14 -0.15 -0.04 2.97 1.16 1stuA3 ILE 37 H -0.16 0.39 0.13 -0.55 8.25 8.06 1stuA3 ILE 37 HA -0.08 0.00 0.59 -0.75 4.18 3.93 1stuA3 ILE 37 HB 0.07 0.02 0.05 -0.04 1.89 1.99 1stuA3 ILE 37 HG12 -0.01 -0.06 -0.20 -0.04 1.49 1.19 1stuA3 ILE 37 HG13 0.07 -0.03 -0.16 -0.04 1.21 1.05 1stuA3 ILE 37 HG23 -0.17 0.02 -0.38 -0.04 0.93 0.36 1stuA3 ILE 37 HD13 -0.03 0.01 -0.39 -0.04 0.88 0.43 1stuA3 VAL 38 H -0.09 0.58 0.25 -0.55 8.24 8.43 1stuA3 VAL 38 HA -0.15 0.56 0.75 -0.75 4.13 4.54 1stuA3 VAL 38 HB -0.10 -0.01 -0.05 -0.04 2.12 1.92 1stuA3 VAL 38 HG13 -0.05 -0.03 -0.14 -0.04 0.97 0.71 1stuA3 VAL 38 HG23 -0.11 0.03 -0.03 -0.04 0.95 0.80 1stuA3 GLY 39 H -0.09 0.04 0.08 -0.55 8.43 7.91 1stuA3 GLY 39 HA2 -0.05 0.21 0.50 -0.51 4.01 4.16 1stuA3 GLY 39 HA3 -0.04 -0.01 0.47 -0.51 4.01 3.92 1stuA3 SER 40 H -0.02 0.11 0.27 -0.55 8.46 8.27 1stuA3 SER 40 HA -0.01 0.18 0.84 -0.75 4.49 4.75 1stuA3 SER 40 HB2 -0.01 -0.01 0.12 -0.04 3.95 4.01 1stuA3 SER 40 HB3 -0.00 0.01 0.08 -0.04 3.93 3.97 1stuA3 ILE 41 H -0.03 0.41 0.15 -0.55 8.25 8.23 1stuA3 ILE 41 HA -0.01 0.16 0.92 -0.75 4.18 4.50 1stuA3 ILE 41 HB -0.02 0.05 -0.03 -0.04 1.89 1.85 1stuA3 ILE 41 HG12 -0.01 0.03 -0.02 -0.04 1.49 1.44 1stuA3 ILE 41 HG13 -0.01 -0.10 -0.31 -0.04 1.21 0.75 1stuA3 ILE 41 HG23 -0.01 0.01 0.09 -0.04 0.93 0.97 1stuA3 ILE 41 HD13 -0.02 0.02 0.06 -0.04 0.88 0.90 1stuA3 VAL 42 H -0.01 0.14 0.15 -0.55 8.24 7.97 1stuA3 VAL 42 HA -0.04 0.09 0.85 -0.75 4.13 4.28 1stuA3 VAL 42 HB -0.01 -0.04 -0.15 -0.04 2.12 1.87 1stuA3 VAL 42 HG13 -0.01 -0.01 -0.19 -0.04 0.97 0.73 1stuA3 VAL 42 HG23 -0.00 0.01 0.00 -0.04 0.95 0.92 1stuA3 THR 43 H -0.06 0.51 0.07 -0.55 8.28 8.25 1stuA3 THR 43 HA -0.02 0.12 0.89 -0.75 4.39 4.62 1stuA3 THR 43 HB -0.07 0.07 0.19 -0.04 4.32 4.47 1stuA3 THR 43 HG23 -0.01 0.01 -0.08 -0.04 1.22 1.10 1stuA3 GLU 44 H -0.00 0.12 -0.02 -0.55 8.60 8.16 1stuA3 GLU 44 HA 0.02 -0.04 0.93 -0.75 4.29 4.45 1stuA3 GLU 44 HB2 0.03 0.04 -0.07 -0.04 2.09 2.04 1stuA3 GLU 44 HB3 0.04 -0.05 -0.38 -0.04 1.99 1.56 1stuA3 GLU 44 HG2 0.02 0.01 -0.07 -0.04 2.34 2.26 1stuA3 GLU 44 HG3 0.00 -0.12 -0.14 -0.04 2.34 2.04 1stuA3 GLY 45 H 0.06 0.23 0.16 -0.55 8.43 8.33 1stuA3 GLY 45 HA2 0.04 0.18 0.51 -0.51 4.01 4.24 1stuA3 GLY 45 HA3 0.07 -0.01 0.24 -0.51 4.01 3.80 1stuA3 GLU 46 H 0.05 0.19 -0.02 -0.55 8.60 8.27 1stuA3 GLU 46 HA 0.07 0.33 0.93 -0.75 4.29 4.86 1stuA3 GLU 46 HB2 0.04 -0.00 0.14 -0.04 2.09 2.23 1stuA3 GLU 46 HB3 0.04 0.02 -0.11 -0.04 1.99 1.90 1stuA3 GLU 46 HG2 0.03 0.05 -0.79 -0.04 2.34 1.59 1stuA3 GLU 46 HG3 0.03 0.02 -0.16 -0.04 2.34 2.19 1stuA3 GLY 47 H 0.10 0.25 0.17 -0.55 8.43 8.39 1stuA3 GLY 47 HA2 0.08 0.26 0.94 -0.51 4.01 4.78 1stuA3 GLY 47 HA3 0.06 -0.01 0.21 -0.51 4.01 3.76 1stuA3 ASN 48 H 0.05 0.20 0.23 -0.55 8.53 8.46 1stuA3 ASN 48 HA -0.07 -0.35 0.42 -0.75 4.76 4.00 1stuA3 ASN 48 HB2 -0.09 0.14 0.54 -0.04 2.88 3.43 1stuA3 ASN 48 HB3 0.32 -0.13 -0.20 -0.04 2.79 2.74 1stuA3 ASN 48 HD21 -0.87 0.09 0.02 -0.04 7.03 6.23 1stuA3 ASN 48 HD22 -0.54 -0.04 0.08 -0.04 7.74 7.19 1stuA3 GLY 49 H 0.10 0.12 0.23 -0.55 8.43 8.34 1stuA3 GLY 49 HA2 0.10 -0.02 0.41 -0.51 4.01 3.99 1stuA3 GLY 49 HA3 0.07 0.10 0.48 -0.51 4.01 4.15 1stuA3 LYS 50 H 0.01 -0.09 -0.33 -0.55 8.42 7.46 1stuA3 LYS 50 HA -0.02 0.27 0.85 -0.75 4.32 4.67 1stuA3 LYS 50 HB2 0.01 -0.07 -0.00 -0.04 1.87 1.76 1stuA3 LYS 50 HB3 -0.01 0.04 0.15 -0.04 1.79 1.94 1stuA3 LYS 50 HG2 0.00 0.01 0.01 -0.04 1.46 1.44 1stuA3 LYS 50 HG3 -0.00 0.08 0.10 -0.04 1.46 1.60 1stuA3 LYS 50 HD2 0.02 -0.10 -0.47 -0.04 1.69 1.10 1stuA3 LYS 50 HD3 0.01 -0.01 -0.08 -0.04 1.68 1.56 1stuA3 LYS 50 HE2 0.01 0.04 0.01 -0.04 2.99 3.01 1stuA3 LYS 50 HE3 0.02 -0.03 -0.03 -0.04 2.99 2.91 1stuA3 LYS 51 H -0.06 0.38 -0.07 -0.55 8.42 8.12 1stuA3 LYS 51 HA -0.07 -0.00 0.33 -0.75 4.32 3.82 1stuA3 LYS 51 HB2 -0.03 0.08 -0.40 -0.04 1.87 1.47 1stuA3 LYS 51 HB3 -0.04 0.01 0.27 -0.04 1.79 1.99 1stuA3 LYS 51 HG2 -0.04 0.05 0.02 -0.04 1.46 1.46 1stuA3 LYS 51 HG3 -0.05 -0.05 0.07 -0.04 1.46 1.39 1stuA3 LYS 51 HD2 -0.06 -0.07 0.06 -0.04 1.69 1.58 1stuA3 LYS 51 HD3 -0.04 0.06 -0.02 -0.04 1.68 1.63 1stuA3 LYS 51 HE2 -0.06 0.05 0.03 -0.04 2.99 2.96 1stuA3 LYS 51 HE3 -0.04 0.03 0.02 -0.04 2.99 2.95 1stuA3 VAL 52 H -0.04 -0.12 -0.19 -0.55 8.24 7.34 1stuA3 VAL 52 HA -0.03 0.33 0.90 -0.75 4.13 4.58 1stuA3 VAL 52 HB -0.00 0.07 -0.15 -0.04 2.12 2.00 1stuA3 VAL 52 HG13 0.02 0.01 -0.06 -0.04 0.97 0.91 1stuA3 VAL 52 HG23 -0.00 0.05 0.06 -0.04 0.95 1.02 1stuA3 SER 53 H -0.03 -0.08 -0.09 -0.55 8.46 7.71 1stuA3 SER 53 HA 0.04 -0.01 0.05 -0.75 4.49 3.82 1stuA3 SER 53 HB2 0.01 0.06 -0.09 -0.04 3.95 3.88 1stuA3 SER 53 HB3 0.02 0.39 0.07 -0.04 3.93 4.37 1stuA3 LYS 54 H -0.05 0.08 -0.33 -0.55 8.42 7.57 1stuA3 LYS 54 HA -0.16 0.04 0.24 -0.75 4.32 3.69 1stuA3 LYS 54 HB2 -0.12 -0.00 -0.04 -0.04 1.87 1.66 1stuA3 LYS 54 HB3 -0.27 0.01 -0.02 -0.04 1.79 1.47 1stuA3 LYS 54 HG2 -0.06 -0.12 -0.01 -0.04 1.46 1.22 1stuA3 LYS 54 HG3 -0.08 0.07 -0.02 -0.04 1.46 1.39 1stuA3 LYS 54 HD2 -0.02 0.07 -0.03 -0.04 1.69 1.67 1stuA3 LYS 54 HD3 -0.13 0.01 -0.01 -0.04 1.68 1.51 1stuA3 LYS 54 HE2 -0.02 0.01 -0.10 -0.04 2.99 2.84 1stuA3 LYS 54 HE3 0.01 -0.15 -0.19 -0.04 2.99 2.61 1stuA3 LYS 55 H -0.08 0.02 -0.41 -0.55 8.42 7.40 1stuA3 LYS 55 HA -0.09 -0.03 0.36 -0.75 4.32 3.80 1stuA3 LYS 55 HB2 -0.03 0.04 0.28 -0.04 1.87 2.12 1stuA3 LYS 55 HB3 -0.02 0.01 0.10 -0.04 1.79 1.83 1stuA3 LYS 55 HG2 -0.03 0.03 0.06 -0.04 1.46 1.48 1stuA3 LYS 55 HG3 -0.06 -0.08 0.04 -0.04 1.46 1.32 1stuA3 LYS 55 HD2 -0.04 0.03 0.18 -0.04 1.69 1.81 1stuA3 LYS 55 HD3 -0.03 0.03 0.10 -0.04 1.68 1.74 1stuA3 LYS 55 HE2 -0.03 0.04 0.06 -0.04 2.99 3.02 1stuA3 LYS 55 HE3 -0.05 -0.06 0.04 -0.04 2.99 2.87 1stuA3 ARG 56 H -0.00 0.22 0.01 -0.55 8.46 8.13 1stuA3 ARG 56 HA 0.03 0.03 0.28 -0.75 4.34 3.93 1stuA3 ARG 56 HB2 0.03 -0.09 -0.07 -0.04 1.90 1.73 1stuA3 ARG 56 HB3 0.05 -0.09 -0.04 -0.04 1.80 1.68 1stuA3 ARG 56 HG2 0.04 -0.11 -0.25 -0.04 1.67 1.31 1stuA3 ARG 56 HG3 0.03 0.07 -0.02 -0.04 1.67 1.71 1stuA3 ARG 56 HD2 0.02 -0.07 -0.02 -0.04 3.22 3.11 1stuA3 ARG 56 HD3 0.04 0.08 -0.06 -0.04 3.22 3.23 1stuA3 ALA 57 H 0.07 0.36 -0.16 -0.55 8.40 8.12 1stuA3 ALA 57 HA 0.12 -0.00 0.23 -0.75 4.34 3.93 1stuA3 ALA 57 HB3 0.29 0.12 -0.05 -0.04 1.41 1.73 1stuA3 ALA 58 H 0.13 0.58 -0.04 -0.55 8.40 8.53 1stuA3 ALA 58 HA 0.57 -0.02 0.47 -0.75 4.34 4.61 1stuA3 ALA 58 HB3 -0.17 -0.02 0.09 -0.04 1.41 1.27 1stuA3 GLU 59 H 0.04 0.57 -0.01 -0.55 8.60 8.66 1stuA3 GLU 59 HA 0.04 -0.05 0.35 -0.75 4.29 3.87 1stuA3 GLU 59 HB2 0.03 0.06 0.02 -0.04 2.09 2.15 1stuA3 GLU 59 HB3 0.02 0.02 -0.07 -0.04 1.99 1.92 1stuA3 GLU 59 HG2 0.01 -0.05 0.02 -0.04 2.34 2.28 1stuA3 GLU 59 HG3 0.01 -0.04 -0.04 -0.04 2.34 2.23 1stuA3 LYS 60 H 0.07 0.53 -0.48 -0.55 8.42 7.98 1stuA3 LYS 60 HA 0.03 -0.04 0.38 -0.75 4.32 3.93 1stuA3 LYS 60 HB2 0.05 -0.13 0.11 -0.04 1.87 1.86 1stuA3 LYS 60 HB3 0.06 0.33 0.15 -0.04 1.79 2.28 1stuA3 LYS 60 HG2 0.03 0.07 0.12 -0.04 1.46 1.63 1stuA3 LYS 60 HG3 0.02 -0.02 -0.07 -0.04 1.46 1.35 1stuA3 LYS 60 HD2 0.02 -0.00 0.11 -0.04 1.69 1.77 1stuA3 LYS 60 HD3 0.02 -0.09 0.03 -0.04 1.68 1.60 1stuA3 LYS 60 HE2 0.01 0.00 -0.01 -0.04 2.99 2.96 1stuA3 LYS 60 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 1stuA3 MET 61 H 0.08 0.42 -0.04 -0.55 8.47 8.38 1stuA3 MET 61 HA -0.01 0.04 0.48 -0.75 4.52 4.28 1stuA3 MET 61 HB2 -0.05 0.11 0.14 -0.04 2.15 2.31 1stuA3 MET 61 HB3 0.10 -0.04 0.36 -0.04 2.03 2.40 1stuA3 MET 61 HG2 -0.03 -0.11 -0.06 -0.04 2.63 2.39 1stuA3 MET 61 HG3 -0.06 -0.04 -0.13 -0.04 2.56 2.29 1stuA3 MET 61 HE3 -0.16 -0.01 -0.26 -0.04 2.10 1.64 1stuA3 LEU 62 H 0.06 0.37 0.13 -0.55 8.37 8.39 1stuA3 LEU 62 HA 0.01 -0.00 0.35 -0.75 4.35 3.95 1stuA3 LEU 62 HB2 0.04 0.01 0.06 -0.04 1.64 1.71 1stuA3 LEU 62 HB3 0.02 0.01 -0.02 -0.04 1.64 1.61 1stuA3 LEU 62 HG 0.08 -0.00 0.02 -0.04 1.64 1.69 1stuA3 LEU 62 HD13 0.03 -0.00 -0.22 -0.04 0.93 0.69 1stuA3 LEU 62 HD23 0.03 -0.04 0.03 -0.04 0.89 0.86 1stuA3 VAL 63 H 0.03 0.44 -0.27 -0.55 8.24 7.88 1stuA3 VAL 63 HA 0.01 -0.04 0.38 -0.75 4.13 3.72 1stuA3 VAL 63 HB 0.02 0.22 0.16 -0.04 2.12 2.47 1stuA3 VAL 63 HG13 0.01 -0.03 -0.09 -0.04 0.97 0.81 1stuA3 VAL 63 HG23 0.02 -0.11 0.05 -0.04 0.95 0.86 1stuA3 GLU 64 H 0.01 0.35 -0.46 -0.55 8.60 7.95 1stuA3 GLU 64 HA 0.00 -0.06 0.43 -0.75 4.29 3.91 1stuA3 GLU 64 HB2 -0.00 0.26 0.52 -0.04 2.09 2.83 1stuA3 GLU 64 HB3 -0.01 -0.14 0.05 -0.04 1.99 1.86 1stuA3 GLU 64 HG2 0.00 -0.09 0.12 -0.04 2.34 2.33 1stuA3 GLU 64 HG3 0.00 0.00 0.07 -0.04 2.34 2.37 1stuA3 LEU 65 H -0.01 0.54 0.02 -0.55 8.37 8.37 1stuA3 LEU 65 HA -0.01 -0.02 0.40 -0.75 4.35 3.96 1stuA3 LEU 65 HB2 -0.01 -0.02 -0.07 -0.04 1.64 1.50 1stuA3 LEU 65 HB3 -0.02 -0.04 0.06 -0.04 1.64 1.60 1stuA3 LEU 65 HG -0.00 0.31 0.20 -0.04 1.64 2.10 1stuA3 LEU 65 HD13 -0.01 -0.04 -0.04 -0.04 0.93 0.80 1stuA3 LEU 65 HD23 -0.03 -0.06 -0.27 -0.04 0.89 0.50 1stuA3 GLN 66 H 0.00 0.52 -0.34 -0.55 8.47 8.11 1stuA3 GLN 66 HA 0.00 -0.06 0.28 -0.75 4.36 3.82 1stuA3 GLN 66 HB2 0.00 0.20 0.17 -0.04 2.15 2.48 1stuA3 GLN 66 HB3 0.00 -0.05 -0.02 -0.04 2.02 1.91 1stuA3 GLN 66 HG2 0.00 -0.07 0.01 -0.04 2.40 2.30 1stuA3 GLN 66 HG3 0.00 -0.05 0.02 -0.04 2.39 2.32 1stuA3 GLN 66 HE21 0.01 -0.16 -0.36 -0.04 6.97 6.43 1stuA3 GLN 66 HE22 0.01 -0.00 -0.05 -0.04 7.69 7.61 1stuA3 LYS 67 H -0.00 0.43 -0.68 -0.55 8.42 7.62 1stuA3 LYS 67 HA 0.00 -0.04 0.39 -0.75 4.32 3.92 1stuA3 LYS 67 HB2 -0.00 0.40 0.25 -0.04 1.87 2.48 1stuA3 LYS 67 HB3 -0.00 -0.08 0.01 -0.04 1.79 1.67 1stuA3 LYS 67 HG2 0.00 -0.02 0.06 -0.04 1.46 1.45 1stuA3 LYS 67 HG3 0.00 -0.06 0.05 -0.04 1.46 1.41 1stuA3 LYS 67 HD2 -0.00 -0.04 -0.02 -0.04 1.69 1.58 1stuA3 LYS 67 HD3 -0.00 0.06 0.06 -0.04 1.68 1.76 1stuA3 LYS 67 HE2 0.00 -0.01 0.01 -0.04 2.99 2.96 1stuA3 LYS 67 HE3 0.00 -0.05 0.01 -0.04 2.99 2.91 1stuA3 LEU 68 H -0.00 0.23 -0.10 -0.55 8.37 7.96 1stuA3 LEU 68 HA -0.00 -0.01 0.21 -0.75 4.35 3.79 1stuA3 LEU 68 HB2 -0.01 0.07 0.08 -0.04 1.64 1.75 1stuA3 LEU 68 HB3 -0.00 -0.07 0.07 -0.04 1.64 1.60 1stuA3 LEU 68 HG -0.01 0.12 0.14 -0.04 1.64 1.86 1stuA3 LEU 68 HD13 -0.01 -0.03 0.02 -0.04 0.93 0.88 1stuA3 LEU 68 HD23 -0.00 -0.03 -0.03 -0.04 0.89 0.78