============================================================================= 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 -6.271 -0.916 6.630 -99.200 -91.000 HIS 17 0.900 -6.253 -8.114 4.280 -99.200 -91.000 PHE 18 1.000 -2.016 -0.212 3.232 -99.200 -91.000 HIS 28 0.900 22.443 -0.875 0.008 -99.200 -91.000 PHE 32 1.000 11.751 0.923 3.658 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1stuA2 PRO 1 HA 0.04 0.06 0.18 -0.51 4.44 4.21 1stuA2 PRO 1 HB2 0.09 0.01 -0.09 -0.04 2.28 2.24 1stuA2 PRO 1 HB3 0.06 0.08 0.11 -0.04 2.02 2.23 1stuA2 PRO 1 HG2 0.02 -0.04 0.02 -0.04 2.03 2.00 1stuA2 PRO 1 HG3 0.02 0.08 0.05 -0.04 2.03 2.15 1stuA2 PRO 1 HD2 0.00 -0.03 0.07 -0.04 3.68 3.68 1stuA2 PRO 1 HD3 0.01 0.11 0.04 -0.04 3.65 3.77 1stuA2 ILE 2 H -0.03 0.17 0.07 -0.55 8.25 7.91 1stuA2 ILE 2 HA -0.59 0.15 0.60 -0.75 4.18 3.59 1stuA2 ILE 2 HB -0.11 -0.03 0.15 -0.04 1.89 1.86 1stuA2 ILE 2 HG12 -0.02 -0.02 0.08 -0.04 1.49 1.49 1stuA2 ILE 2 HG13 -0.01 0.07 0.01 -0.04 1.21 1.24 1stuA2 ILE 2 HG23 -0.45 0.02 0.01 -0.04 0.93 0.46 1stuA2 ILE 2 HD13 0.12 -0.01 -0.19 -0.04 0.88 0.76 1stuA2 SER 3 H -0.05 0.11 0.07 -0.55 8.46 8.05 1stuA2 SER 3 HA -0.00 0.10 0.33 -0.75 4.49 4.17 1stuA2 SER 3 HB2 -0.05 0.07 0.08 -0.04 3.95 4.01 1stuA2 SER 3 HB3 -0.03 -0.06 0.12 -0.04 3.93 3.92 1stuA2 GLN 4 H -0.01 0.02 -0.46 -0.55 8.47 7.47 1stuA2 GLN 4 HA 0.00 0.09 0.31 -0.75 4.36 4.01 1stuA2 GLN 4 HB2 0.00 -0.05 -0.05 -0.04 2.15 2.02 1stuA2 GLN 4 HB3 0.01 0.07 -0.07 -0.04 2.02 1.98 1stuA2 GLN 4 HG2 -0.00 -0.04 -0.03 -0.04 2.40 2.28 1stuA2 GLN 4 HG3 0.00 0.02 -0.01 -0.04 2.39 2.36 1stuA2 GLN 4 HE21 0.01 -0.02 -0.02 -0.04 6.97 6.90 1stuA2 GLN 4 HE22 0.00 0.04 -0.02 -0.04 7.69 7.67 1stuA2 VAL 5 H -0.03 0.26 -0.35 -0.55 8.24 7.57 1stuA2 VAL 5 HA -0.00 0.01 0.41 -0.75 4.13 3.79 1stuA2 VAL 5 HB -0.23 0.04 0.28 -0.04 2.12 2.17 1stuA2 VAL 5 HG13 0.06 0.01 -0.10 -0.04 0.97 0.89 1stuA2 VAL 5 HG23 0.18 -0.05 0.15 -0.04 0.95 1.18 1stuA2 HIS 6 H -0.23 0.46 0.02 -0.55 8.41 8.11 1stuA2 HIS 6 HA -0.06 -0.02 0.33 -0.75 4.63 4.13 1stuA2 HIS 6 HB2 -0.11 0.08 0.09 -0.04 3.26 3.29 1stuA2 HIS 6 HB3 -0.07 -0.01 0.02 -0.04 3.20 3.10 1stuA2 HIS 6 HD2 -0.05 -0.02 0.14 -0.04 6.97 6.99 1stuA2 HIS 6 HE1 -0.38 -0.11 0.00 -0.04 7.75 7.22 1stuA2 GLU 7 H 0.04 0.31 -0.99 -0.55 8.60 7.41 1stuA2 GLU 7 HA 0.02 -0.04 0.46 -0.75 4.29 3.98 1stuA2 GLU 7 HB2 0.01 0.19 0.28 -0.04 2.09 2.52 1stuA2 GLU 7 HB3 0.00 -0.06 0.01 -0.04 1.99 1.91 1stuA2 GLU 7 HG2 0.00 -0.03 0.03 -0.04 2.34 2.30 1stuA2 GLU 7 HG3 0.01 -0.02 -0.01 -0.04 2.34 2.27 1stuA2 ILE 8 H -0.00 0.55 0.25 -0.55 8.25 8.50 1stuA2 ILE 8 HA -0.00 0.05 0.50 -0.75 4.18 3.98 1stuA2 ILE 8 HB 0.00 -0.01 0.05 -0.04 1.89 1.89 1stuA2 ILE 8 HG12 -0.00 -0.01 -0.44 -0.04 1.49 1.00 1stuA2 ILE 8 HG13 -0.00 0.00 -0.09 -0.04 1.21 1.08 1stuA2 ILE 8 HG23 0.00 -0.01 0.11 -0.04 0.93 1.00 1stuA2 ILE 8 HD13 -0.01 -0.00 -0.05 -0.04 0.88 0.78 1stuA2 GLY 9 H -0.02 0.53 -0.06 -0.55 8.43 8.34 1stuA2 GLY 9 HA2 -0.02 -0.11 0.34 -0.51 4.01 3.71 1stuA2 GLY 9 HA3 -0.04 0.17 0.19 -0.51 4.01 3.81 1stuA2 ILE 10 H -0.00 0.49 -0.31 -0.55 8.25 7.87 1stuA2 ILE 10 HA -0.00 -0.01 0.32 -0.75 4.18 3.74 1stuA2 ILE 10 HB 0.02 0.45 0.23 -0.04 1.89 2.56 1stuA2 ILE 10 HG12 0.03 -0.07 0.00 -0.04 1.49 1.41 1stuA2 ILE 10 HG13 0.03 -0.04 0.02 -0.04 1.21 1.19 1stuA2 ILE 10 HG23 0.01 -0.01 -0.15 -0.04 0.93 0.74 1stuA2 ILE 10 HD13 0.01 -0.01 0.02 -0.04 0.88 0.86 1stuA2 LYS 11 H 0.00 0.53 -0.14 -0.55 8.42 8.26 1stuA2 LYS 11 HA 0.00 -0.03 0.41 -0.75 4.32 3.95 1stuA2 LYS 11 HB2 0.00 0.37 0.29 -0.04 1.87 2.50 1stuA2 LYS 11 HB3 0.00 -0.06 0.06 -0.04 1.79 1.75 1stuA2 LYS 11 HG2 0.00 -0.05 0.08 -0.04 1.46 1.45 1stuA2 LYS 11 HG3 0.00 -0.01 0.07 -0.04 1.46 1.48 1stuA2 LYS 11 HD2 0.00 -0.02 0.03 -0.04 1.69 1.66 1stuA2 LYS 11 HD3 0.00 0.00 0.09 -0.04 1.68 1.73 1stuA2 LYS 11 HE2 0.00 -0.01 0.02 -0.04 2.99 2.96 1stuA2 LYS 11 HE3 0.00 -0.03 0.02 -0.04 2.99 2.93 1stuA2 ARG 12 H -0.00 0.26 -0.94 -0.55 8.46 7.23 1stuA2 ARG 12 HA -0.00 0.15 0.88 -0.75 4.34 4.62 1stuA2 ARG 12 HB2 -0.00 -0.01 -0.09 -0.04 1.90 1.75 1stuA2 ARG 12 HB3 -0.01 -0.07 0.01 -0.04 1.80 1.69 1stuA2 ARG 12 HG2 -0.00 -0.02 0.23 -0.04 1.67 1.84 1stuA2 ARG 12 HG3 -0.00 -0.01 0.06 -0.04 1.67 1.68 1stuA2 ARG 12 HD2 -0.01 -0.06 -0.01 -0.04 3.22 3.10 1stuA2 ARG 12 HD3 -0.00 -0.00 0.02 -0.04 3.22 3.20 1stuA2 ASN 13 H -0.00 0.41 -0.12 -0.55 8.53 8.27 1stuA2 ASN 13 HA -0.00 -0.03 0.37 -0.75 4.76 4.34 1stuA2 ASN 13 HB2 -0.00 -0.00 -0.46 -0.04 2.88 2.38 1stuA2 ASN 13 HB3 -0.00 -0.00 0.23 -0.04 2.79 2.98 1stuA2 ASN 13 HD21 0.00 -0.05 0.18 -0.04 7.03 7.12 1stuA2 ASN 13 HD22 0.01 -0.04 0.06 -0.04 7.74 7.73 1stuA2 MET 14 H -0.01 0.13 -0.64 -0.55 8.47 7.41 1stuA2 MET 14 HA -0.02 -0.05 0.63 -0.75 4.52 4.33 1stuA2 MET 14 HB2 -0.02 0.07 0.12 -0.04 2.15 2.29 1stuA2 MET 14 HB3 -0.03 -0.02 0.15 -0.04 2.03 2.10 1stuA2 MET 14 HG2 -0.01 -0.07 -0.05 -0.04 2.63 2.45 1stuA2 MET 14 HG3 -0.01 0.08 -0.01 -0.04 2.56 2.58 1stuA2 MET 14 HE3 -0.01 0.01 -0.05 -0.04 2.10 2.01 1stuA2 THR 15 H -0.04 0.33 0.29 -0.55 8.28 8.32 1stuA2 THR 15 HA -0.11 -0.02 0.16 -0.75 4.39 3.66 1stuA2 THR 15 HB -0.29 -0.04 -0.24 -0.04 4.32 3.71 1stuA2 THR 15 HG23 -0.05 -0.01 -0.02 -0.04 1.22 1.10 1stuA2 VAL 16 H -0.29 0.09 0.05 -0.55 8.24 7.54 1stuA2 VAL 16 HA -0.12 0.57 0.99 -0.75 4.13 4.82 1stuA2 VAL 16 HB -0.44 -0.06 0.21 -0.04 2.12 1.78 1stuA2 VAL 16 HG13 -0.59 -0.06 -0.07 -0.04 0.97 0.21 1stuA2 VAL 16 HG23 -0.13 0.04 -0.36 -0.04 0.95 0.46 1stuA2 HIS 17 H 0.02 0.42 0.07 -0.55 8.41 8.38 1stuA2 HIS 17 HA 0.22 0.21 1.00 -0.75 4.63 5.30 1stuA2 HIS 17 HB2 0.07 -0.07 0.13 -0.04 3.26 3.35 1stuA2 HIS 17 HB3 0.09 0.05 -0.00 -0.04 3.20 3.29 1stuA2 HIS 17 HD2 0.15 0.09 0.03 -0.04 6.97 7.19 1stuA2 HIS 17 HE1 0.04 0.03 -0.08 -0.04 7.75 7.69 1stuA2 PHE 18 H 0.53 0.18 0.04 -0.55 8.34 8.53 1stuA2 PHE 18 HA 0.05 0.19 0.60 -0.75 4.62 4.70 1stuA2 PHE 18 HB2 0.15 0.00 0.13 -0.04 3.15 3.38 1stuA2 PHE 18 HB3 0.07 -0.05 -0.08 -0.04 3.06 2.96 1stuA2 PHE 18 HD2 -0.02 -0.11 -0.18 -0.04 7.28 6.93 1stuA2 PHE 18 HE2 -0.10 0.04 -0.06 -0.04 7.38 7.22 1stuA2 PHE 18 HZ -0.06 0.01 0.04 -0.04 7.32 7.26 1stuA2 LYS 19 H 0.03 0.47 0.14 -0.55 8.42 8.51 1stuA2 LYS 19 HA 0.10 0.08 0.67 -0.75 4.32 4.42 1stuA2 LYS 19 HB2 0.07 0.08 -0.21 -0.04 1.87 1.78 1stuA2 LYS 19 HB3 0.04 -0.07 0.02 -0.04 1.79 1.75 1stuA2 LYS 19 HG2 0.06 -0.02 0.07 -0.04 1.46 1.53 1stuA2 LYS 19 HG3 0.06 0.04 -0.07 -0.04 1.46 1.45 1stuA2 LYS 19 HD2 0.03 -0.01 -0.10 -0.04 1.69 1.56 1stuA2 LYS 19 HD3 0.02 0.01 -0.04 -0.04 1.68 1.63 1stuA2 LYS 19 HE2 0.01 0.01 -0.05 -0.04 2.99 2.92 1stuA2 LYS 19 HE3 0.03 0.02 -0.08 -0.04 2.99 2.92 1stuA2 VAL 20 H 0.08 0.19 0.04 -0.55 8.24 8.00 1stuA2 VAL 20 HA 0.06 -0.03 0.70 -0.75 4.13 4.11 1stuA2 VAL 20 HB 0.10 0.04 0.14 -0.04 2.12 2.37 1stuA2 VAL 20 HG13 0.20 -0.02 -0.23 -0.04 0.97 0.89 1stuA2 VAL 20 HG23 0.11 -0.02 -0.07 -0.04 0.95 0.93 1stuA2 LEU 21 H 0.02 0.27 0.45 -0.55 8.37 8.56 1stuA2 LEU 21 HA 0.02 0.15 0.65 -0.75 4.35 4.42 1stuA2 LEU 21 HB2 -0.00 -0.00 0.05 -0.04 1.64 1.64 1stuA2 LEU 21 HB3 0.01 0.02 0.07 -0.04 1.64 1.70 1stuA2 LEU 21 HG 0.00 0.13 0.33 -0.04 1.64 2.06 1stuA2 LEU 21 HD13 -0.01 -0.02 0.01 -0.04 0.93 0.87 1stuA2 LEU 21 HD23 0.00 -0.07 0.18 -0.04 0.89 0.96 1stuA2 ARG 22 H 0.01 0.22 0.10 -0.55 8.46 8.23 1stuA2 ARG 22 HA -0.06 0.29 0.89 -0.75 4.34 4.71 1stuA2 ARG 22 HB2 -0.03 -0.03 0.11 -0.04 1.90 1.91 1stuA2 ARG 22 HB3 -0.08 -0.06 -0.01 -0.04 1.80 1.60 1stuA2 ARG 22 HG2 -0.04 -0.02 -0.00 -0.04 1.67 1.56 1stuA2 ARG 22 HG3 -0.04 0.20 0.06 -0.04 1.67 1.85 1stuA2 ARG 22 HD2 -0.02 -0.03 -0.26 -0.04 3.22 2.87 1stuA2 ARG 22 HD3 -0.02 -0.05 -0.05 -0.04 3.22 3.05 1stuA2 GLU 23 H -0.20 0.37 0.05 -0.55 8.60 8.27 1stuA2 GLU 23 HA -1.14 -0.02 0.87 -0.75 4.29 3.25 1stuA2 GLU 23 HB2 -0.24 0.12 0.06 -0.04 2.09 1.99 1stuA2 GLU 23 HB3 -0.65 -0.02 -0.08 -0.04 1.99 1.20 1stuA2 GLU 23 HG2 0.27 0.00 -0.22 -0.04 2.34 2.35 1stuA2 GLU 23 HG3 0.01 0.03 -0.45 -0.04 2.34 1.89 1stuA2 GLU 24 H -1.15 0.11 -0.41 -0.55 8.60 6.59 1stuA2 GLU 24 HA -0.18 -0.18 0.23 -0.75 4.29 3.41 1stuA2 GLU 24 HB2 -0.10 -0.31 0.08 -0.04 2.09 1.71 1stuA2 GLU 24 HB3 -0.02 0.02 -0.34 -0.04 1.99 1.61 1stuA2 GLU 24 HG2 0.07 -0.00 -0.17 -0.04 2.34 2.19 1stuA2 GLU 24 HG3 -1.56 -0.14 -0.71 -0.04 2.34 -0.11 1stuA2 GLY 25 H -0.15 0.11 -0.15 -0.55 8.43 7.70 1stuA2 GLY 25 HA2 -0.06 -0.01 0.26 -0.51 4.01 3.70 1stuA2 GLY 25 HA3 -0.00 -0.00 0.33 -0.51 4.01 3.82 1stuA2 PRO 26 HA -0.05 0.06 0.44 -0.51 4.44 4.38 1stuA2 PRO 26 HB2 -0.01 0.04 0.11 -0.04 2.28 2.38 1stuA2 PRO 26 HB3 0.02 0.04 0.12 -0.04 2.02 2.16 1stuA2 PRO 26 HG2 0.31 0.03 0.10 -0.04 2.03 2.43 1stuA2 PRO 26 HG3 0.08 0.05 0.10 -0.04 2.03 2.22 1stuA2 PRO 26 HD2 0.16 0.08 0.18 -0.04 3.68 4.06 1stuA2 PRO 26 HD3 0.03 0.09 0.19 -0.04 3.65 3.92 1stuA2 ALA 27 H -0.46 0.06 -0.04 -0.55 8.40 7.41 1stuA2 ALA 27 HA -0.24 0.10 0.49 -0.75 4.34 3.93 1stuA2 ALA 27 HB3 -0.25 0.01 0.05 -0.04 1.41 1.18 1stuA2 HIS 28 H -0.14 0.28 0.09 -0.55 8.41 8.10 1stuA2 HIS 28 HA 0.01 0.19 0.56 -0.75 4.63 4.63 1stuA2 HIS 28 HB2 -0.01 -0.08 0.02 -0.04 3.26 3.16 1stuA2 HIS 28 HB3 -0.00 0.05 0.15 -0.04 3.20 3.36 1stuA2 HIS 28 HD2 -0.03 -0.00 -0.10 -0.04 6.97 6.80 1stuA2 HIS 28 HE1 -0.01 -0.01 0.02 -0.04 7.75 7.71 1stuA2 MET 29 H 0.01 0.16 0.05 -0.55 8.47 8.15 1stuA2 MET 29 HA 0.18 -0.02 0.26 -0.75 4.52 4.19 1stuA2 MET 29 HB2 0.11 -0.08 0.23 -0.04 2.15 2.36 1stuA2 MET 29 HB3 0.09 0.00 0.02 -0.04 2.03 2.10 1stuA2 MET 29 HG2 0.08 -0.16 -0.86 -0.04 2.63 1.65 1stuA2 MET 29 HG3 0.08 0.24 -0.13 -0.04 2.56 2.71 1stuA2 MET 29 HE3 0.04 0.02 -0.04 -0.04 2.10 2.09 1stuA2 LYS 30 H 0.05 -0.08 -0.75 -0.55 8.42 7.09 1stuA2 LYS 30 HA 0.06 0.18 0.42 -0.75 4.32 4.23 1stuA2 LYS 30 HB2 0.02 -0.13 -0.08 -0.04 1.87 1.64 1stuA2 LYS 30 HB3 0.02 0.02 0.07 -0.04 1.79 1.87 1stuA2 LYS 30 HG2 0.05 0.12 -0.01 -0.04 1.46 1.58 1stuA2 LYS 30 HG3 0.11 -0.03 -0.08 -0.04 1.46 1.43 1stuA2 LYS 30 HD2 0.01 -0.05 -0.03 -0.04 1.69 1.58 1stuA2 LYS 30 HD3 0.01 0.03 -0.02 -0.04 1.68 1.66 1stuA2 LYS 30 HE2 -0.03 -0.02 -0.03 -0.04 2.99 2.86 1stuA2 LYS 30 HE3 -0.04 0.00 -0.02 -0.04 2.99 2.90 1stuA2 ASN 31 H -0.01 0.07 0.11 -0.55 8.53 8.15 1stuA2 ASN 31 HA 0.16 0.09 1.04 -0.75 4.76 5.30 1stuA2 ASN 31 HB2 0.02 -0.15 -0.05 -0.04 2.88 2.66 1stuA2 ASN 31 HB3 0.06 0.48 0.02 -0.04 2.79 3.31 1stuA2 ASN 31 HD21 0.02 0.04 -0.08 -0.04 7.03 6.96 1stuA2 ASN 31 HD22 0.01 -0.03 -0.05 -0.04 7.74 7.63 1stuA2 PHE 32 H 0.33 0.44 -0.05 -0.55 8.34 8.51 1stuA2 PHE 32 HA 0.00 0.06 0.80 -0.75 4.62 4.73 1stuA2 PHE 32 HB2 0.01 -0.11 0.10 -0.04 3.15 3.11 1stuA2 PHE 32 HB3 0.01 0.08 0.03 -0.04 3.06 3.14 1stuA2 PHE 32 HD2 0.01 0.01 -0.16 -0.04 7.28 7.09 1stuA2 PHE 32 HE2 0.01 0.04 -0.14 -0.04 7.38 7.24 1stuA2 PHE 32 HZ -0.00 0.06 -0.13 -0.04 7.32 7.20 1stuA2 ILE 33 H -0.00 0.26 -0.00 -0.55 8.25 7.95 1stuA2 ILE 33 HA 0.03 0.12 0.47 -0.75 4.18 4.04 1stuA2 ILE 33 HB -0.01 -0.05 0.21 -0.04 1.89 2.01 1stuA2 ILE 33 HG12 -0.04 -0.04 0.01 -0.04 1.49 1.38 1stuA2 ILE 33 HG13 -0.02 0.07 -0.03 -0.04 1.21 1.19 1stuA2 ILE 33 HG23 -0.01 0.00 -0.13 -0.04 0.93 0.75 1stuA2 ILE 33 HD13 0.00 0.02 -0.28 -0.04 0.88 0.58 1stuA2 THR 34 H 0.03 0.71 0.28 -0.55 8.28 8.74 1stuA2 THR 34 HA 0.02 0.03 0.76 -0.75 4.39 4.45 1stuA2 THR 34 HB -0.04 0.12 0.37 -0.04 4.32 4.74 1stuA2 THR 34 HG23 -0.08 -0.02 -0.29 -0.04 1.22 0.79 1stuA2 ALA 35 H -0.02 0.49 0.35 -0.55 8.40 8.67 1stuA2 ALA 35 HA -0.09 -0.06 0.58 -0.75 4.34 4.01 1stuA2 ALA 35 HB3 -0.02 0.03 0.12 -0.04 1.41 1.50 1stuA2 CYS 36 H -0.20 0.43 -0.08 -0.55 8.50 8.09 1stuA2 CYS 36 HA -0.27 0.25 0.80 -0.75 4.58 4.61 1stuA2 CYS 36 HB2 -0.42 0.04 -0.07 -0.04 2.97 2.48 1stuA2 CYS 36 HB3 -2.28 -0.15 -0.15 -0.04 2.97 0.35 1stuA2 ILE 37 H 0.06 0.44 0.11 -0.55 8.25 8.32 1stuA2 ILE 37 HA -0.00 -0.05 0.57 -0.75 4.18 3.95 1stuA2 ILE 37 HB 0.16 0.04 0.07 -0.04 1.89 2.12 1stuA2 ILE 37 HG12 0.04 -0.11 -0.19 -0.04 1.49 1.20 1stuA2 ILE 37 HG13 0.13 -0.02 -0.16 -0.04 1.21 1.12 1stuA2 ILE 37 HG23 -0.02 0.05 -0.42 -0.04 0.93 0.50 1stuA2 ILE 37 HD13 0.03 0.04 -0.42 -0.04 0.88 0.50 1stuA2 VAL 38 H -0.02 0.53 0.29 -0.55 8.24 8.49 1stuA2 VAL 38 HA -0.04 0.55 0.78 -0.75 4.13 4.67 1stuA2 VAL 38 HB -0.03 -0.01 -0.05 -0.04 2.12 1.99 1stuA2 VAL 38 HG13 -0.01 -0.02 -0.15 -0.04 0.97 0.74 1stuA2 VAL 38 HG23 -0.02 0.02 -0.04 -0.04 0.95 0.87 1stuA2 GLY 39 H -0.03 0.02 0.03 -0.55 8.43 7.90 1stuA2 GLY 39 HA2 -0.01 0.13 0.45 -0.51 4.01 4.06 1stuA2 GLY 39 HA3 -0.01 -0.00 0.43 -0.51 4.01 3.92 1stuA2 SER 40 H 0.00 0.11 0.25 -0.55 8.46 8.27 1stuA2 SER 40 HA 0.02 0.16 0.79 -0.75 4.49 4.71 1stuA2 SER 40 HB2 0.01 0.00 0.07 -0.04 3.95 3.98 1stuA2 SER 40 HB3 0.01 -0.01 0.16 -0.04 3.93 4.05 1stuA2 ILE 41 H 0.00 0.43 0.10 -0.55 8.25 8.23 1stuA2 ILE 41 HA 0.00 0.13 0.95 -0.75 4.18 4.51 1stuA2 ILE 41 HB -0.01 0.06 0.01 -0.04 1.89 1.92 1stuA2 ILE 41 HG12 -0.00 0.01 -0.04 -0.04 1.49 1.42 1stuA2 ILE 41 HG13 0.00 -0.08 -0.53 -0.04 1.21 0.56 1stuA2 ILE 41 HG23 -0.00 0.02 0.09 -0.04 0.93 1.00 1stuA2 ILE 41 HD13 -0.00 0.02 0.02 -0.04 0.88 0.89 1stuA2 VAL 42 H -0.00 0.09 0.14 -0.55 8.24 7.92 1stuA2 VAL 42 HA -0.01 0.04 0.72 -0.75 4.13 4.12 1stuA2 VAL 42 HB -0.01 -0.04 -0.13 -0.04 2.12 1.89 1stuA2 VAL 42 HG13 0.00 -0.02 -0.17 -0.04 0.97 0.75 1stuA2 VAL 42 HG23 0.01 0.01 0.01 -0.04 0.95 0.93 1stuA2 THR 43 H -0.05 0.35 -0.02 -0.55 8.28 8.00 1stuA2 THR 43 HA -0.04 0.06 0.71 -0.75 4.39 4.36 1stuA2 THR 43 HB -0.06 0.07 0.15 -0.04 4.32 4.44 1stuA2 THR 43 HG23 -0.05 -0.00 -0.07 -0.04 1.22 1.06 1stuA2 GLU 44 H -0.05 0.10 0.03 -0.55 8.60 8.14 1stuA2 GLU 44 HA -0.13 0.03 0.93 -0.75 4.29 4.36 1stuA2 GLU 44 HB2 -0.05 -0.14 -0.36 -0.04 2.09 1.51 1stuA2 GLU 44 HB3 -0.05 -0.03 -0.01 -0.04 1.99 1.86 1stuA2 GLU 44 HG2 -0.03 0.04 -0.21 -0.04 2.34 2.10 1stuA2 GLU 44 HG3 -0.02 -0.05 -0.18 -0.04 2.34 2.05 1stuA2 GLY 45 H -0.06 0.17 0.02 -0.55 8.43 8.02 1stuA2 GLY 45 HA2 -0.03 0.12 0.55 -0.51 4.01 4.14 1stuA2 GLY 45 HA3 -0.05 0.09 0.20 -0.51 4.01 3.74 1stuA2 GLU 46 H 0.00 0.22 0.00 -0.55 8.60 8.28 1stuA2 GLU 46 HA 0.04 0.18 0.34 -0.75 4.29 4.10 1stuA2 GLU 46 HB2 0.03 0.02 0.01 -0.04 2.09 2.10 1stuA2 GLU 46 HB3 0.01 -0.04 -0.02 -0.04 1.99 1.90 1stuA2 GLU 46 HG2 0.00 0.01 0.04 -0.04 2.34 2.35 1stuA2 GLU 46 HG3 0.01 -0.00 0.07 -0.04 2.34 2.38 1stuA2 GLY 47 H 0.07 0.56 0.36 -0.55 8.43 8.87 1stuA2 GLY 47 HA2 0.04 0.09 0.32 -0.51 4.01 3.95 1stuA2 GLY 47 HA3 0.06 -0.34 0.47 -0.51 4.01 3.69 1stuA2 ASN 48 H 0.04 0.11 0.14 -0.55 8.53 8.28 1stuA2 ASN 48 HA 0.10 0.19 1.09 -0.75 4.76 5.38 1stuA2 ASN 48 HB2 0.04 -0.09 0.15 -0.04 2.88 2.94 1stuA2 ASN 48 HB3 0.04 0.03 0.12 -0.04 2.79 2.94 1stuA2 ASN 48 HD21 0.03 0.00 -0.01 -0.04 7.03 7.02 1stuA2 ASN 48 HD22 0.03 -0.03 -0.03 -0.04 7.74 7.67 1stuA2 GLY 49 H 0.24 0.08 0.07 -0.55 8.43 8.27 1stuA2 GLY 49 HA2 0.31 -0.16 0.16 -0.51 4.01 3.81 1stuA2 GLY 49 HA3 0.13 0.22 0.39 -0.51 4.01 4.24 1stuA2 LYS 50 H 0.05 0.05 0.16 -0.55 8.42 8.12 1stuA2 LYS 50 HA -0.01 -0.01 0.35 -0.75 4.32 3.90 1stuA2 LYS 50 HB2 -0.01 -0.06 0.14 -0.04 1.87 1.90 1stuA2 LYS 50 HB3 0.01 0.05 -0.11 -0.04 1.79 1.70 1stuA2 LYS 50 HG2 -0.03 0.26 -0.37 -0.04 1.46 1.28 1stuA2 LYS 50 HG3 -0.02 -0.10 -0.06 -0.04 1.46 1.24 1stuA2 LYS 50 HD2 0.01 0.27 -0.08 -0.04 1.69 1.85 1stuA2 LYS 50 HD3 0.00 -0.10 -0.06 -0.04 1.68 1.49 1stuA2 LYS 50 HE2 0.00 -0.04 0.00 -0.04 2.99 2.91 1stuA2 LYS 50 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 1stuA2 LYS 51 H -0.04 0.11 0.12 -0.55 8.42 8.07 1stuA2 LYS 51 HA -0.11 0.03 0.46 -0.75 4.32 3.94 1stuA2 LYS 51 HB2 -0.04 0.01 0.19 -0.04 1.87 1.99 1stuA2 LYS 51 HB3 -0.03 0.00 0.27 -0.04 1.79 1.99 1stuA2 LYS 51 HG2 -0.03 -0.03 0.05 -0.04 1.46 1.41 1stuA2 LYS 51 HG3 -0.06 0.01 0.05 -0.04 1.46 1.41 1stuA2 LYS 51 HD2 -0.04 0.01 0.03 -0.04 1.69 1.65 1stuA2 LYS 51 HD3 -0.04 0.00 0.06 -0.04 1.68 1.66 1stuA2 LYS 51 HE2 -0.02 0.02 0.04 -0.04 2.99 2.99 1stuA2 LYS 51 HE3 -0.02 -0.02 0.04 -0.04 2.99 2.94 1stuA2 VAL 52 H -0.23 0.35 0.32 -0.55 8.24 8.13 1stuA2 VAL 52 HA -0.05 0.04 0.70 -0.75 4.13 4.07 1stuA2 VAL 52 HB -0.04 0.38 -0.39 -0.04 2.12 2.03 1stuA2 VAL 52 HG13 -0.06 -0.05 -0.31 -0.04 0.97 0.51 1stuA2 VAL 52 HG23 0.01 -0.11 0.17 -0.04 0.95 0.98 1stuA2 SER 53 H -0.01 0.14 0.17 -0.55 8.46 8.21 1stuA2 SER 53 HA 0.07 0.16 0.57 -0.75 4.49 4.53 1stuA2 SER 53 HB2 0.16 0.00 0.07 -0.04 3.95 4.14 1stuA2 SER 53 HB3 -0.32 0.02 -0.31 -0.04 3.93 3.29 1stuA2 LYS 54 H -0.01 0.57 -0.32 -0.55 8.42 8.10 1stuA2 LYS 54 HA 0.19 0.16 0.57 -0.75 4.32 4.47 1stuA2 LYS 54 HB2 0.14 0.00 0.01 -0.04 1.87 1.98 1stuA2 LYS 54 HB3 0.08 0.09 0.07 -0.04 1.79 2.00 1stuA2 LYS 54 HG2 0.00 -0.05 0.05 -0.04 1.46 1.42 1stuA2 LYS 54 HG3 0.04 0.01 -0.05 -0.04 1.46 1.42 1stuA2 LYS 54 HD2 0.02 0.02 0.01 -0.04 1.69 1.70 1stuA2 LYS 54 HD3 -0.02 0.09 0.04 -0.04 1.68 1.74 1stuA2 LYS 54 HE2 -0.01 0.06 0.01 -0.04 2.99 3.00 1stuA2 LYS 54 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.92 1stuA2 LYS 55 H 0.03 0.18 -0.11 -0.55 8.42 7.97 1stuA2 LYS 55 HA 0.08 0.05 0.41 -0.75 4.32 4.11 1stuA2 LYS 55 HB2 0.01 0.03 0.07 -0.04 1.87 1.93 1stuA2 LYS 55 HB3 0.02 0.09 0.05 -0.04 1.79 1.91 1stuA2 LYS 55 HG2 0.03 -0.01 0.03 -0.04 1.46 1.46 1stuA2 LYS 55 HG3 0.02 -0.08 0.02 -0.04 1.46 1.38 1stuA2 LYS 55 HD2 -0.01 0.15 0.03 -0.04 1.69 1.83 1stuA2 LYS 55 HD3 0.01 0.03 0.03 -0.04 1.68 1.71 1stuA2 LYS 55 HE2 0.00 -0.03 0.02 -0.04 2.99 2.94 1stuA2 LYS 55 HE3 -0.01 -0.02 0.00 -0.04 2.99 2.92 1stuA2 ARG 56 H 0.03 -0.09 -0.48 -0.55 8.46 7.36 1stuA2 ARG 56 HA 0.02 0.18 0.49 -0.75 4.34 4.28 1stuA2 ARG 56 HB2 0.02 -0.35 0.17 -0.04 1.90 1.70 1stuA2 ARG 56 HB3 0.02 0.13 -0.16 -0.04 1.80 1.75 1stuA2 ARG 56 HG2 0.01 0.07 -0.02 -0.04 1.67 1.69 1stuA2 ARG 56 HG3 0.02 -0.13 0.11 -0.04 1.67 1.63 1stuA2 ARG 56 HD2 0.02 0.01 -0.26 -0.04 3.22 2.94 1stuA2 ARG 56 HD3 0.01 0.05 -0.04 -0.04 3.22 3.20 1stuA2 ALA 57 H 0.01 0.24 -0.30 -0.55 8.40 7.80 1stuA2 ALA 57 HA -0.12 0.08 0.38 -0.75 4.34 3.93 1stuA2 ALA 57 HB3 -0.34 0.14 0.15 -0.04 1.41 1.32 1stuA2 ALA 58 H 0.17 0.45 -0.20 -0.55 8.40 8.27 1stuA2 ALA 58 HA 0.32 0.07 0.43 -0.75 4.34 4.40 1stuA2 ALA 58 HB3 0.36 0.02 -0.04 -0.04 1.41 1.72 1stuA2 GLU 59 H 0.08 0.44 -0.14 -0.55 8.60 8.43 1stuA2 GLU 59 HA 0.04 -0.04 0.36 -0.75 4.29 3.89 1stuA2 GLU 59 HB2 0.03 0.08 0.21 -0.04 2.09 2.37 1stuA2 GLU 59 HB3 0.02 0.00 -0.02 -0.04 1.99 1.95 1stuA2 GLU 59 HG2 0.03 -0.08 0.09 -0.04 2.34 2.35 1stuA2 GLU 59 HG3 0.03 0.07 0.11 -0.04 2.34 2.52 1stuA2 LYS 60 H 0.00 0.39 -0.57 -0.55 8.42 7.68 1stuA2 LYS 60 HA -0.01 -0.04 0.35 -0.75 4.32 3.87 1stuA2 LYS 60 HB2 -0.02 -0.03 0.14 -0.04 1.87 1.92 1stuA2 LYS 60 HB3 -0.06 0.24 0.10 -0.04 1.79 2.03 1stuA2 LYS 60 HG2 -0.04 0.39 0.11 -0.04 1.46 1.88 1stuA2 LYS 60 HG3 -0.03 -0.05 0.02 -0.04 1.46 1.37 1stuA2 LYS 60 HD2 -0.01 -0.02 0.03 -0.04 1.69 1.64 1stuA2 LYS 60 HD3 -0.01 -0.12 0.03 -0.04 1.68 1.54 1stuA2 LYS 60 HE2 -0.01 -0.11 -0.00 -0.04 2.99 2.82 1stuA2 LYS 60 HE3 -0.02 0.08 0.01 -0.04 2.99 3.02 1stuA2 MET 61 H -0.02 0.35 -0.21 -0.55 8.47 8.04 1stuA2 MET 61 HA -0.03 0.05 0.45 -0.75 4.52 4.23 1stuA2 MET 61 HB2 -0.09 0.09 0.13 -0.04 2.15 2.23 1stuA2 MET 61 HB3 0.08 -0.03 0.35 -0.04 2.03 2.39 1stuA2 MET 61 HG2 0.07 -0.12 -0.05 -0.04 2.63 2.49 1stuA2 MET 61 HG3 0.01 -0.02 -0.19 -0.04 2.56 2.31 1stuA2 MET 61 HE3 -0.07 0.00 -0.25 -0.04 2.10 1.74 1stuA2 LEU 62 H 0.05 0.38 0.10 -0.55 8.37 8.35 1stuA2 LEU 62 HA 0.01 0.02 0.33 -0.75 4.35 3.96 1stuA2 LEU 62 HB2 0.03 -0.02 0.09 -0.04 1.64 1.70 1stuA2 LEU 62 HB3 0.02 0.01 -0.02 -0.04 1.64 1.61 1stuA2 LEU 62 HG 0.06 0.01 0.01 -0.04 1.64 1.68 1stuA2 LEU 62 HD13 0.01 -0.00 -0.19 -0.04 0.93 0.71 1stuA2 LEU 62 HD23 0.03 -0.05 0.00 -0.04 0.89 0.83 1stuA2 VAL 63 H 0.01 0.38 -0.11 -0.55 8.24 7.98 1stuA2 VAL 63 HA 0.01 -0.06 0.32 -0.75 4.13 3.64 1stuA2 VAL 63 HB 0.00 0.18 0.13 -0.04 2.12 2.39 1stuA2 VAL 63 HG13 0.00 -0.03 -0.08 -0.04 0.97 0.81 1stuA2 VAL 63 HG23 0.01 -0.09 0.07 -0.04 0.95 0.91 1stuA2 GLU 64 H -0.00 0.33 -0.71 -0.55 8.60 7.68 1stuA2 GLU 64 HA -0.01 -0.09 0.45 -0.75 4.29 3.89 1stuA2 GLU 64 HB2 -0.01 0.32 0.49 -0.04 2.09 2.84 1stuA2 GLU 64 HB3 -0.01 -0.12 0.09 -0.04 1.99 1.91 1stuA2 GLU 64 HG2 -0.01 -0.12 0.10 -0.04 2.34 2.26 1stuA2 GLU 64 HG3 -0.02 0.07 0.08 -0.04 2.34 2.43 1stuA2 LEU 65 H -0.00 0.50 0.13 -0.55 8.37 8.45 1stuA2 LEU 65 HA -0.00 -0.02 0.31 -0.75 4.35 3.88 1stuA2 LEU 65 HB2 -0.00 0.01 -0.07 -0.04 1.64 1.53 1stuA2 LEU 65 HB3 -0.01 -0.06 0.07 -0.04 1.64 1.60 1stuA2 LEU 65 HG 0.00 0.35 0.23 -0.04 1.64 2.18 1stuA2 LEU 65 HD13 0.00 -0.05 -0.06 -0.04 0.93 0.77 1stuA2 LEU 65 HD23 -0.00 -0.06 -0.23 -0.04 0.89 0.55 1stuA2 GLN 66 H 0.00 0.43 -0.79 -0.55 8.47 7.56 1stuA2 GLN 66 HA 0.00 -0.06 0.30 -0.75 4.36 3.85 1stuA2 GLN 66 HB2 0.00 0.34 0.19 -0.04 2.15 2.64 1stuA2 GLN 66 HB3 0.00 -0.11 0.01 -0.04 2.02 1.87 1stuA2 GLN 66 HG2 0.00 0.19 -0.20 -0.04 2.40 2.35 1stuA2 GLN 66 HG3 0.00 -0.13 -0.06 -0.04 2.39 2.17 1stuA2 GLN 66 HE21 0.01 0.07 -0.13 -0.04 6.97 6.88 1stuA2 GLN 66 HE22 0.00 -0.07 -0.11 -0.04 7.69 7.48 1stuA2 LYS 67 H -0.00 0.47 -0.01 -0.55 8.42 8.33 1stuA2 LYS 67 HA -0.00 -0.01 0.49 -0.75 4.32 4.05 1stuA2 LYS 67 HB2 -0.00 0.14 0.23 -0.04 1.87 2.19 1stuA2 LYS 67 HB3 -0.00 -0.06 -0.02 -0.04 1.79 1.66 1stuA2 LYS 67 HG2 -0.00 -0.06 0.03 -0.04 1.46 1.39 1stuA2 LYS 67 HG3 -0.00 -0.01 0.05 -0.04 1.46 1.46 1stuA2 LYS 67 HD2 -0.00 -0.06 0.02 -0.04 1.69 1.61 1stuA2 LYS 67 HD3 -0.00 0.18 0.09 -0.04 1.68 1.91 1stuA2 LYS 67 HE2 -0.00 -0.02 0.00 -0.04 2.99 2.93 1stuA2 LYS 67 HE3 -0.00 -0.00 0.02 -0.04 2.99 2.96 1stuA2 LEU 68 H -0.00 0.33 -0.13 -0.55 8.37 8.02 1stuA2 LEU 68 HA -0.00 0.02 0.25 -0.75 4.35 3.87 1stuA2 LEU 68 HB2 -0.00 0.03 0.04 -0.04 1.64 1.66 1stuA2 LEU 68 HB3 -0.00 -0.05 0.04 -0.04 1.64 1.58 1stuA2 LEU 68 HG -0.00 0.15 -0.05 -0.04 1.64 1.69 1stuA2 LEU 68 HD13 -0.01 -0.02 -0.05 -0.04 0.93 0.81 1stuA2 LEU 68 HD23 -0.00 -0.02 -0.12 -0.04 0.89 0.71