============================================================================= 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 -6.893 0.247 7.075 -99.200 -91.000 HIS 17 0.900 -6.450 -7.556 5.598 -99.200 -91.000 PHE 18 1.000 -2.194 0.091 3.413 -99.200 -91.000 HIS 28 0.900 23.624 2.197 -2.992 -99.200 -91.000 PHE 32 1.000 12.375 -1.086 3.857 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1stuA15 PRO 1 HA -0.00 0.06 0.18 -0.51 4.44 4.16 1stuA15 PRO 1 HB2 -0.11 -0.02 0.03 -0.04 2.28 2.14 1stuA15 PRO 1 HB3 -0.03 0.05 0.05 -0.04 2.02 2.05 1stuA15 PRO 1 HG2 -0.06 -0.03 0.08 -0.04 2.03 1.97 1stuA15 PRO 1 HG3 -0.03 0.08 0.04 -0.04 2.03 2.08 1stuA15 PRO 1 HD2 -0.03 -0.02 0.08 -0.04 3.68 3.66 1stuA15 PRO 1 HD3 -0.02 0.10 0.04 -0.04 3.65 3.74 1stuA15 ILE 2 H -0.09 0.19 0.09 -0.55 8.25 7.89 1stuA15 ILE 2 HA -0.29 0.15 0.53 -0.75 4.18 3.81 1stuA15 ILE 2 HB -0.04 -0.04 0.16 -0.04 1.89 1.93 1stuA15 ILE 2 HG12 -0.13 0.00 0.11 -0.04 1.49 1.43 1stuA15 ILE 2 HG13 -0.18 0.05 0.00 -0.04 1.21 1.04 1stuA15 ILE 2 HG23 -0.11 0.03 -0.01 -0.04 0.93 0.80 1stuA15 ILE 2 HD13 -0.52 -0.05 -0.26 -0.04 0.88 0.01 1stuA15 SER 3 H 0.02 0.14 0.06 -0.55 8.46 8.14 1stuA15 SER 3 HA 0.12 0.09 0.32 -0.75 4.49 4.27 1stuA15 SER 3 HB2 0.02 0.08 0.06 -0.04 3.95 4.07 1stuA15 SER 3 HB3 0.01 -0.02 0.12 -0.04 3.93 4.00 1stuA15 GLN 4 H 0.04 -0.04 -0.86 -0.55 8.47 7.06 1stuA15 GLN 4 HA 0.04 0.09 0.38 -0.75 4.36 4.12 1stuA15 GLN 4 HB2 0.03 0.03 -0.01 -0.04 2.15 2.16 1stuA15 GLN 4 HB3 0.03 0.05 -0.05 -0.04 2.02 2.01 1stuA15 GLN 4 HG2 0.02 -0.01 -0.07 -0.04 2.40 2.30 1stuA15 GLN 4 HG3 0.01 0.01 -0.04 -0.04 2.39 2.33 1stuA15 GLN 4 HE21 0.01 -0.04 -0.01 -0.04 6.97 6.89 1stuA15 GLN 4 HE22 0.01 0.04 -0.02 -0.04 7.69 7.68 1stuA15 VAL 5 H 0.09 0.42 -0.08 -0.55 8.24 8.12 1stuA15 VAL 5 HA 0.04 0.01 0.43 -0.75 4.13 3.85 1stuA15 VAL 5 HB 0.23 -0.03 0.23 -0.04 2.12 2.51 1stuA15 VAL 5 HG13 -0.07 -0.01 -0.02 -0.04 0.97 0.83 1stuA15 VAL 5 HG23 0.25 0.00 0.18 -0.04 0.95 1.33 1stuA15 HIS 6 H 0.08 0.46 -0.02 -0.55 8.41 8.38 1stuA15 HIS 6 HA 0.04 -0.00 0.29 -0.75 4.63 4.20 1stuA15 HIS 6 HB2 0.04 0.02 0.05 -0.04 3.26 3.33 1stuA15 HIS 6 HB3 0.04 -0.00 -0.01 -0.04 3.20 3.19 1stuA15 HIS 6 HD2 0.07 -0.03 -0.36 -0.04 6.97 6.61 1stuA15 HIS 6 HE1 0.16 0.09 0.13 -0.04 7.75 8.09 1stuA15 GLU 7 H 0.12 0.32 -0.73 -0.55 8.60 7.76 1stuA15 GLU 7 HA 0.05 -0.04 0.39 -0.75 4.29 3.94 1stuA15 GLU 7 HB2 0.05 0.21 0.32 -0.04 2.09 2.62 1stuA15 GLU 7 HB3 0.03 -0.06 0.03 -0.04 1.99 1.95 1stuA15 GLU 7 HG2 0.05 -0.07 0.04 -0.04 2.34 2.32 1stuA15 GLU 7 HG3 0.04 -0.07 -0.02 -0.04 2.34 2.25 1stuA15 ILE 8 H 0.03 0.52 0.14 -0.55 8.25 8.40 1stuA15 ILE 8 HA 0.01 0.03 0.43 -0.75 4.18 3.89 1stuA15 ILE 8 HB -0.00 0.01 -0.03 -0.04 1.89 1.83 1stuA15 ILE 8 HG12 0.01 -0.07 0.02 -0.04 1.49 1.41 1stuA15 ILE 8 HG13 0.01 0.23 0.35 -0.04 1.21 1.75 1stuA15 ILE 8 HG23 0.01 -0.01 0.01 -0.04 0.93 0.90 1stuA15 ILE 8 HD13 -0.02 0.01 -0.10 -0.04 0.88 0.73 1stuA15 GLY 9 H -0.01 0.52 0.03 -0.55 8.43 8.42 1stuA15 GLY 9 HA2 -0.04 -0.14 0.38 -0.51 4.01 3.69 1stuA15 GLY 9 HA3 -0.07 0.15 0.24 -0.51 4.01 3.82 1stuA15 ILE 10 H 0.00 0.50 -0.34 -0.55 8.25 7.86 1stuA15 ILE 10 HA -0.01 -0.02 0.34 -0.75 4.18 3.73 1stuA15 ILE 10 HB 0.04 0.48 0.21 -0.04 1.89 2.58 1stuA15 ILE 10 HG12 0.02 -0.07 -0.04 -0.04 1.49 1.36 1stuA15 ILE 10 HG13 0.05 -0.04 0.01 -0.04 1.21 1.18 1stuA15 ILE 10 HG23 0.02 -0.02 -0.16 -0.04 0.93 0.74 1stuA15 ILE 10 HD13 0.01 -0.02 0.01 -0.04 0.88 0.84 1stuA15 LYS 11 H 0.01 0.59 -0.06 -0.55 8.42 8.40 1stuA15 LYS 11 HA 0.01 -0.03 0.42 -0.75 4.32 3.97 1stuA15 LYS 11 HB2 0.01 0.38 0.26 -0.04 1.87 2.48 1stuA15 LYS 11 HB3 0.01 -0.06 0.05 -0.04 1.79 1.74 1stuA15 LYS 11 HG2 0.01 -0.04 0.10 -0.04 1.46 1.50 1stuA15 LYS 11 HG3 0.01 -0.01 0.07 -0.04 1.46 1.50 1stuA15 LYS 11 HD2 0.01 0.01 0.02 -0.04 1.69 1.68 1stuA15 LYS 11 HD3 0.01 -0.04 0.03 -0.04 1.68 1.64 1stuA15 LYS 11 HE2 0.01 -0.05 -0.00 -0.04 2.99 2.91 1stuA15 LYS 11 HE3 0.01 0.02 0.00 -0.04 2.99 2.98 1stuA15 ARG 12 H -0.01 0.30 -0.92 -0.55 8.46 7.29 1stuA15 ARG 12 HA -0.01 0.16 0.87 -0.75 4.34 4.60 1stuA15 ARG 12 HB2 -0.01 0.07 -0.08 -0.04 1.90 1.84 1stuA15 ARG 12 HB3 -0.02 -0.12 0.04 -0.04 1.80 1.66 1stuA15 ARG 12 HG2 -0.01 -0.04 0.03 -0.04 1.67 1.61 1stuA15 ARG 12 HG3 -0.01 -0.02 0.16 -0.04 1.67 1.76 1stuA15 ARG 12 HD2 -0.00 0.01 -0.10 -0.04 3.22 3.09 1stuA15 ARG 12 HD3 -0.00 -0.04 -0.01 -0.04 3.22 3.13 1stuA15 ASN 13 H -0.01 0.47 -0.16 -0.55 8.53 8.29 1stuA15 ASN 13 HA -0.01 -0.02 0.37 -0.75 4.76 4.34 1stuA15 ASN 13 HB2 -0.01 -0.06 0.04 -0.04 2.88 2.81 1stuA15 ASN 13 HB3 -0.01 0.17 -0.45 -0.04 2.79 2.45 1stuA15 ASN 13 HD21 -0.01 0.25 0.07 -0.04 7.03 7.29 1stuA15 ASN 13 HD22 -0.02 -0.14 -0.03 -0.04 7.74 7.51 1stuA15 MET 14 H -0.03 0.14 -0.72 -0.55 8.47 7.31 1stuA15 MET 14 HA -0.05 -0.09 0.70 -0.75 4.52 4.33 1stuA15 MET 14 HB2 -0.04 0.05 0.14 -0.04 2.15 2.26 1stuA15 MET 14 HB3 -0.07 0.00 0.12 -0.04 2.03 2.04 1stuA15 MET 14 HG2 -0.04 -0.14 -0.18 -0.04 2.63 2.24 1stuA15 MET 14 HG3 -0.03 0.14 -0.03 -0.04 2.56 2.60 1stuA15 MET 14 HE3 -0.03 -0.00 -0.06 -0.04 2.10 1.97 1stuA15 THR 15 H -0.08 0.27 0.22 -0.55 8.28 8.14 1stuA15 THR 15 HA -0.15 0.03 0.13 -0.75 4.39 3.64 1stuA15 THR 15 HB -0.38 -0.01 -0.20 -0.04 4.32 3.69 1stuA15 THR 15 HG23 -0.22 0.01 -0.01 -0.04 1.22 0.95 1stuA15 VAL 16 H -0.43 0.07 -0.02 -0.55 8.24 7.31 1stuA15 VAL 16 HA -0.39 0.39 0.80 -0.75 4.13 4.17 1stuA15 VAL 16 HB -0.42 -0.06 0.14 -0.04 2.12 1.75 1stuA15 VAL 16 HG13 -0.63 -0.06 -0.04 -0.04 0.97 0.20 1stuA15 VAL 16 HG23 -0.17 0.08 -0.50 -0.04 0.95 0.31 1stuA15 HIS 17 H -0.31 0.43 0.03 -0.55 8.41 8.02 1stuA15 HIS 17 HA 0.02 0.21 0.96 -0.75 4.63 5.06 1stuA15 HIS 17 HB2 -0.08 -0.08 0.18 -0.04 3.26 3.25 1stuA15 HIS 17 HB3 -0.02 0.07 0.02 -0.04 3.20 3.23 1stuA15 HIS 17 HD2 0.07 0.08 -0.02 -0.04 6.97 7.06 1stuA15 HIS 17 HE1 0.00 0.03 -0.05 -0.04 7.75 7.69 1stuA15 PHE 18 H 0.26 0.22 0.03 -0.55 8.34 8.30 1stuA15 PHE 18 HA 0.04 0.17 0.50 -0.75 4.62 4.57 1stuA15 PHE 18 HB2 0.10 -0.00 0.13 -0.04 3.15 3.34 1stuA15 PHE 18 HB3 0.05 -0.07 -0.09 -0.04 3.06 2.91 1stuA15 PHE 18 HD2 -0.01 0.03 -0.10 -0.04 7.28 7.16 1stuA15 PHE 18 HE2 -0.15 -0.00 -0.20 -0.04 7.38 6.98 1stuA15 PHE 18 HZ -0.06 -0.01 0.04 -0.04 7.32 7.25 1stuA15 LYS 19 H 0.12 0.61 0.19 -0.55 8.42 8.78 1stuA15 LYS 19 HA 0.11 0.04 0.69 -0.75 4.32 4.39 1stuA15 LYS 19 HB2 0.06 0.03 -0.32 -0.04 1.87 1.60 1stuA15 LYS 19 HB3 0.05 -0.02 -0.01 -0.04 1.79 1.77 1stuA15 LYS 19 HG2 0.06 -0.05 0.08 -0.04 1.46 1.51 1stuA15 LYS 19 HG3 0.04 0.01 -0.02 -0.04 1.46 1.45 1stuA15 LYS 19 HD2 0.01 -0.02 -0.04 -0.04 1.69 1.60 1stuA15 LYS 19 HD3 0.03 -0.02 -0.10 -0.04 1.68 1.55 1stuA15 LYS 19 HE2 0.04 0.15 -0.04 -0.04 2.99 3.10 1stuA15 LYS 19 HE3 0.03 -0.05 -0.01 -0.04 2.99 2.93 1stuA15 VAL 20 H 0.09 0.13 0.09 -0.55 8.24 8.00 1stuA15 VAL 20 HA 0.11 0.02 0.76 -0.75 4.13 4.27 1stuA15 VAL 20 HB 0.11 0.02 0.12 -0.04 2.12 2.33 1stuA15 VAL 20 HG13 0.28 0.02 -0.08 -0.04 0.97 1.15 1stuA15 VAL 20 HG23 0.11 -0.03 -0.13 -0.04 0.95 0.85 1stuA15 LEU 21 H 0.08 0.47 0.46 -0.55 8.37 8.84 1stuA15 LEU 21 HA 0.04 0.13 0.67 -0.75 4.35 4.44 1stuA15 LEU 21 HB2 0.02 0.02 0.04 -0.04 1.64 1.68 1stuA15 LEU 21 HB3 0.02 -0.00 0.12 -0.04 1.64 1.74 1stuA15 LEU 21 HG 0.04 0.18 0.24 -0.04 1.64 2.06 1stuA15 LEU 21 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.87 1stuA15 LEU 21 HD23 0.04 -0.01 -0.08 -0.04 0.89 0.79 1stuA15 ARG 22 H 0.08 0.14 0.13 -0.55 8.46 8.26 1stuA15 ARG 22 HA 0.02 0.02 0.25 -0.75 4.34 3.88 1stuA15 ARG 22 HB2 -0.03 0.02 -0.45 -0.04 1.90 1.39 1stuA15 ARG 22 HB3 -0.11 0.02 0.19 -0.04 1.80 1.87 1stuA15 ARG 22 HG2 -0.04 -0.10 0.15 -0.04 1.67 1.63 1stuA15 ARG 22 HG3 0.01 -0.03 0.21 -0.04 1.67 1.82 1stuA15 ARG 22 HD2 0.00 -0.04 0.14 -0.04 3.22 3.28 1stuA15 ARG 22 HD3 -0.01 -0.00 0.10 -0.04 3.22 3.26 1stuA15 GLU 23 H -0.31 0.15 0.16 -0.55 8.60 8.05 1stuA15 GLU 23 HA -1.01 0.11 1.06 -0.75 4.29 3.69 1stuA15 GLU 23 HB2 -0.56 0.15 0.05 -0.04 2.09 1.69 1stuA15 GLU 23 HB3 -2.19 -0.01 0.08 -0.04 1.99 -0.17 1stuA15 GLU 23 HG2 -0.39 0.02 -0.02 -0.04 2.34 1.91 1stuA15 GLU 23 HG3 -0.78 -0.16 -0.14 -0.04 2.34 1.22 1stuA15 GLU 24 H -0.32 0.38 0.30 -0.55 8.60 8.41 1stuA15 GLU 24 HA -0.11 0.05 0.82 -0.75 4.29 4.30 1stuA15 GLU 24 HB2 -0.07 0.06 -0.02 -0.04 2.09 2.01 1stuA15 GLU 24 HB3 -0.04 0.00 -0.06 -0.04 1.99 1.86 1stuA15 GLU 24 HG2 -0.08 0.19 0.05 -0.04 2.34 2.46 1stuA15 GLU 24 HG3 -0.05 -0.06 -0.16 -0.04 2.34 2.03 1stuA15 GLY 25 H -0.05 0.06 0.07 -0.55 8.43 7.96 1stuA15 GLY 25 HA2 0.00 -0.00 0.38 -0.51 4.01 3.88 1stuA15 GLY 25 HA3 0.01 0.13 0.38 -0.51 4.01 4.02 1stuA15 PRO 26 HA -0.03 0.06 0.37 -0.51 4.44 4.32 1stuA15 PRO 26 HB2 0.00 -0.01 0.04 -0.04 2.28 2.28 1stuA15 PRO 26 HB3 0.02 0.03 0.08 -0.04 2.02 2.11 1stuA15 PRO 26 HG2 0.21 0.04 0.09 -0.04 2.03 2.32 1stuA15 PRO 26 HG3 0.06 0.05 0.08 -0.04 2.03 2.19 1stuA15 PRO 26 HD2 0.10 0.17 0.20 -0.04 3.68 4.11 1stuA15 PRO 26 HD3 0.03 0.10 0.18 -0.04 3.65 3.91 1stuA15 ALA 27 H -0.20 0.15 -0.05 -0.55 8.40 7.76 1stuA15 ALA 27 HA -0.17 0.15 0.44 -0.75 4.34 4.01 1stuA15 ALA 27 HB3 -0.46 0.01 -0.02 -0.04 1.41 0.90 1stuA15 HIS 28 H -0.34 0.16 0.11 -0.55 8.41 7.79 1stuA15 HIS 28 HA 0.01 0.01 0.34 -0.75 4.63 4.24 1stuA15 HIS 28 HB2 0.01 0.15 0.16 -0.04 3.26 3.54 1stuA15 HIS 28 HB3 0.01 -0.01 0.13 -0.04 3.20 3.29 1stuA15 HIS 28 HD2 0.01 0.03 -0.02 -0.04 6.97 6.94 1stuA15 HIS 28 HE1 0.00 0.02 -0.04 -0.04 7.75 7.68 1stuA15 MET 29 H -0.02 -0.11 -0.77 -0.55 8.47 7.02 1stuA15 MET 29 HA 0.04 -0.02 0.23 -0.75 4.52 4.01 1stuA15 MET 29 HB2 0.07 0.10 -0.54 -0.04 2.15 1.75 1stuA15 MET 29 HB3 0.04 -0.03 0.07 -0.04 2.03 2.08 1stuA15 MET 29 HG2 0.04 -0.06 0.01 -0.04 2.63 2.58 1stuA15 MET 29 HG3 0.04 -0.10 0.12 -0.04 2.56 2.59 1stuA15 MET 29 HE3 0.03 -0.03 0.00 -0.04 2.10 2.06 1stuA15 LYS 30 H 0.03 0.06 0.06 -0.55 8.42 8.01 1stuA15 LYS 30 HA 0.10 0.15 0.40 -0.75 4.32 4.21 1stuA15 LYS 30 HB2 0.05 -0.05 0.24 -0.04 1.87 2.07 1stuA15 LYS 30 HB3 0.13 -0.03 0.14 -0.04 1.79 1.99 1stuA15 LYS 30 HG2 0.09 0.09 0.10 -0.04 1.46 1.70 1stuA15 LYS 30 HG3 0.02 -0.13 0.11 -0.04 1.46 1.42 1stuA15 LYS 30 HD2 0.03 0.13 0.12 -0.04 1.69 1.92 1stuA15 LYS 30 HD3 0.02 0.01 0.08 -0.04 1.68 1.74 1stuA15 LYS 30 HE2 0.00 -0.00 0.06 -0.04 2.99 3.01 1stuA15 LYS 30 HE3 0.02 -0.08 0.11 -0.04 2.99 2.99 1stuA15 ASN 31 H 0.10 0.31 0.27 -0.55 8.53 8.67 1stuA15 ASN 31 HA 0.19 -0.10 0.81 -0.75 4.76 4.91 1stuA15 ASN 31 HB2 0.04 -0.00 0.03 -0.04 2.88 2.91 1stuA15 ASN 31 HB3 0.07 0.12 -0.09 -0.04 2.79 2.85 1stuA15 ASN 31 HD21 0.05 0.08 -0.23 -0.04 7.03 6.88 1stuA15 ASN 31 HD22 0.04 -0.09 -0.18 -0.04 7.74 7.47 1stuA15 PHE 32 H 0.32 0.44 -0.01 -0.55 8.34 8.53 1stuA15 PHE 32 HA 0.01 0.16 1.13 -0.75 4.62 5.16 1stuA15 PHE 32 HB2 0.01 -0.13 0.12 -0.04 3.15 3.11 1stuA15 PHE 32 HB3 0.02 0.04 -0.02 -0.04 3.06 3.06 1stuA15 PHE 32 HD2 0.01 -0.06 -0.48 -0.04 7.28 6.71 1stuA15 PHE 32 HE2 -0.00 0.01 -0.11 -0.04 7.38 7.24 1stuA15 PHE 32 HZ -0.00 0.05 -0.05 -0.04 7.32 7.27 1stuA15 ILE 33 H 0.01 0.42 0.19 -0.55 8.25 8.33 1stuA15 ILE 33 HA 0.07 0.37 1.06 -0.75 4.18 4.92 1stuA15 ILE 33 HB 0.02 -0.10 0.16 -0.04 1.89 1.93 1stuA15 ILE 33 HG12 -0.04 0.01 -0.08 -0.04 1.49 1.34 1stuA15 ILE 33 HG13 -0.02 0.02 -0.07 -0.04 1.21 1.10 1stuA15 ILE 33 HG23 0.02 -0.02 -0.11 -0.04 0.93 0.78 1stuA15 ILE 33 HD13 0.01 0.00 -0.24 -0.04 0.88 0.61 1stuA15 THR 34 H 0.10 0.42 0.26 -0.55 8.28 8.50 1stuA15 THR 34 HA 0.11 0.03 0.94 -0.75 4.39 4.72 1stuA15 THR 34 HB 0.14 0.11 0.13 -0.04 4.32 4.66 1stuA15 THR 34 HG23 0.26 -0.03 -0.39 -0.04 1.22 1.02 1stuA15 ALA 35 H 0.07 0.47 0.30 -0.55 8.40 8.69 1stuA15 ALA 35 HA 0.00 -0.02 0.58 -0.75 4.34 4.15 1stuA15 ALA 35 HB3 0.01 0.02 0.05 -0.04 1.41 1.44 1stuA15 CYS 36 H -0.11 0.51 -0.01 -0.55 8.50 8.35 1stuA15 CYS 36 HA -0.44 0.32 0.74 -0.75 4.58 4.44 1stuA15 CYS 36 HB2 -1.53 -0.12 -0.20 -0.04 2.97 1.08 1stuA15 CYS 36 HB3 -0.40 0.22 0.09 -0.04 2.97 2.84 1stuA15 ILE 37 H -0.18 0.37 0.11 -0.55 8.25 8.00 1stuA15 ILE 37 HA -0.09 0.01 0.54 -0.75 4.18 3.89 1stuA15 ILE 37 HB 0.06 0.07 0.08 -0.04 1.89 2.06 1stuA15 ILE 37 HG12 -0.01 -0.05 -0.16 -0.04 1.49 1.23 1stuA15 ILE 37 HG13 0.07 0.00 -0.11 -0.04 1.21 1.13 1stuA15 ILE 37 HG23 -0.09 0.00 -0.29 -0.04 0.93 0.51 1stuA15 ILE 37 HD13 -0.02 0.04 -0.35 -0.04 0.88 0.51 1stuA15 VAL 38 H -0.09 0.54 0.20 -0.55 8.24 8.35 1stuA15 VAL 38 HA -0.14 0.54 0.63 -0.75 4.13 4.41 1stuA15 VAL 38 HB -0.11 -0.01 0.03 -0.04 2.12 1.99 1stuA15 VAL 38 HG13 -0.06 -0.04 -0.10 -0.04 0.97 0.73 1stuA15 VAL 38 HG23 -0.13 0.06 -0.05 -0.04 0.95 0.79 1stuA15 GLY 39 H -0.08 0.00 0.10 -0.55 8.43 7.91 1stuA15 GLY 39 HA2 -0.04 0.05 0.39 -0.51 4.01 3.91 1stuA15 GLY 39 HA3 -0.04 0.03 0.35 -0.51 4.01 3.84 1stuA15 SER 40 H -0.03 0.05 0.11 -0.55 8.46 8.05 1stuA15 SER 40 HA -0.01 -0.04 0.40 -0.75 4.49 4.08 1stuA15 SER 40 HB2 -0.02 -0.01 0.09 -0.04 3.95 3.97 1stuA15 SER 40 HB3 -0.01 -0.03 0.09 -0.04 3.93 3.93 1stuA15 ILE 41 H -0.03 0.38 -0.02 -0.55 8.25 8.03 1stuA15 ILE 41 HA -0.02 0.10 0.47 -0.75 4.18 3.98 1stuA15 ILE 41 HB -0.02 -0.03 0.10 -0.04 1.89 1.90 1stuA15 ILE 41 HG12 -0.01 0.03 -0.23 -0.04 1.49 1.24 1stuA15 ILE 41 HG13 -0.02 -0.22 -0.51 -0.04 1.21 0.42 1stuA15 ILE 41 HG23 -0.01 0.04 0.14 -0.04 0.93 1.05 1stuA15 ILE 41 HD13 -0.01 0.00 -0.11 -0.04 0.88 0.71 1stuA15 VAL 42 H -0.02 0.13 0.13 -0.55 8.24 7.93 1stuA15 VAL 42 HA -0.06 0.01 0.78 -0.75 4.13 4.11 1stuA15 VAL 42 HB -0.02 -0.02 -0.08 -0.04 2.12 1.96 1stuA15 VAL 42 HG13 -0.04 -0.02 -0.36 -0.04 0.97 0.51 1stuA15 VAL 42 HG23 -0.01 0.00 -0.01 -0.04 0.95 0.89 1stuA15 THR 43 H -0.08 0.64 0.25 -0.55 8.28 8.54 1stuA15 THR 43 HA -0.03 0.12 0.95 -0.75 4.39 4.68 1stuA15 THR 43 HB -0.06 0.01 0.19 -0.04 4.32 4.41 1stuA15 THR 43 HG23 -0.02 0.01 -0.07 -0.04 1.22 1.11 1stuA15 GLU 44 H -0.01 0.14 0.05 -0.55 8.60 8.23 1stuA15 GLU 44 HA 0.00 0.07 0.99 -0.75 4.29 4.59 1stuA15 GLU 44 HB2 0.03 -0.07 -0.31 -0.04 2.09 1.70 1stuA15 GLU 44 HB3 0.01 -0.07 -0.04 -0.04 1.99 1.85 1stuA15 GLU 44 HG2 0.01 -0.01 -0.09 -0.04 2.34 2.21 1stuA15 GLU 44 HG3 0.02 0.01 -0.21 -0.04 2.34 2.12 1stuA15 GLY 45 H 0.05 0.28 0.22 -0.55 8.43 8.43 1stuA15 GLY 45 HA2 0.04 0.16 0.57 -0.51 4.01 4.27 1stuA15 GLY 45 HA3 0.06 0.06 0.29 -0.51 4.01 3.91 1stuA15 GLU 46 H 0.04 0.22 0.01 -0.55 8.60 8.33 1stuA15 GLU 46 HA 0.06 0.25 0.98 -0.75 4.29 4.83 1stuA15 GLU 46 HB2 0.04 0.05 0.01 -0.04 2.09 2.15 1stuA15 GLU 46 HB3 0.03 0.01 -0.10 -0.04 1.99 1.89 1stuA15 GLU 46 HG2 0.03 -0.09 -0.14 -0.04 2.34 2.10 1stuA15 GLU 46 HG3 0.03 0.01 0.10 -0.04 2.34 2.43 1stuA15 GLY 47 H 0.09 0.38 0.18 -0.55 8.43 8.53 1stuA15 GLY 47 HA2 0.05 0.18 0.66 -0.51 4.01 4.39 1stuA15 GLY 47 HA3 0.05 -0.13 0.24 -0.51 4.01 3.66 1stuA15 ASN 48 H 0.04 0.01 0.06 -0.55 8.53 8.08 1stuA15 ASN 48 HA 0.09 0.36 0.77 -0.75 4.76 5.22 1stuA15 ASN 48 HB2 0.02 -0.07 0.12 -0.04 2.88 2.91 1stuA15 ASN 48 HB3 0.02 -0.11 0.10 -0.04 2.79 2.75 1stuA15 ASN 48 HD21 0.03 -0.10 0.07 -0.04 7.03 6.98 1stuA15 ASN 48 HD22 0.03 -0.04 0.00 -0.04 7.74 7.69 1stuA15 GLY 49 H 0.05 0.35 0.01 -0.55 8.43 8.30 1stuA15 GLY 49 HA2 -0.29 0.07 0.78 -0.51 4.01 4.06 1stuA15 GLY 49 HA3 0.09 0.04 0.17 -0.51 4.01 3.81 1stuA15 LYS 50 H -0.17 -0.08 -0.24 -0.55 8.42 7.38 1stuA15 LYS 50 HA -0.13 0.07 0.35 -0.75 4.32 3.85 1stuA15 LYS 50 HB2 -0.05 0.09 -0.48 -0.04 1.87 1.39 1stuA15 LYS 50 HB3 -0.05 0.00 0.08 -0.04 1.79 1.78 1stuA15 LYS 50 HG2 -0.06 -0.05 0.07 -0.04 1.46 1.38 1stuA15 LYS 50 HG3 -0.05 0.12 0.19 -0.04 1.46 1.69 1stuA15 LYS 50 HD2 -0.03 -0.02 -0.00 -0.04 1.69 1.59 1stuA15 LYS 50 HD3 -0.03 0.01 0.02 -0.04 1.68 1.64 1stuA15 LYS 50 HE2 -0.02 0.06 0.04 -0.04 2.99 3.03 1stuA15 LYS 50 HE3 -0.01 -0.02 0.00 -0.04 2.99 2.91 1stuA15 LYS 51 H -0.14 0.18 0.10 -0.55 8.42 8.01 1stuA15 LYS 51 HA -0.08 -0.00 0.34 -0.75 4.32 3.83 1stuA15 LYS 51 HB2 -0.06 0.02 -0.00 -0.04 1.87 1.79 1stuA15 LYS 51 HB3 -0.05 0.20 -0.08 -0.04 1.79 1.82 1stuA15 LYS 51 HG2 -0.05 0.00 0.23 -0.04 1.46 1.60 1stuA15 LYS 51 HG3 -0.05 -0.06 0.10 -0.04 1.46 1.41 1stuA15 LYS 51 HD2 -0.04 0.02 0.02 -0.04 1.69 1.65 1stuA15 LYS 51 HD3 -0.03 0.03 0.05 -0.04 1.68 1.69 1stuA15 LYS 51 HE2 -0.03 0.01 0.03 -0.04 2.99 2.96 1stuA15 LYS 51 HE3 -0.04 -0.05 0.03 -0.04 2.99 2.89 1stuA15 VAL 52 H -0.10 -0.17 -0.25 -0.55 8.24 7.18 1stuA15 VAL 52 HA -0.04 0.23 0.84 -0.75 4.13 4.41 1stuA15 VAL 52 HB -0.03 0.32 -0.29 -0.04 2.12 2.08 1stuA15 VAL 52 HG13 -0.01 -0.12 -0.26 -0.04 0.97 0.54 1stuA15 VAL 52 HG23 -0.01 -0.03 0.06 -0.04 0.95 0.93 1stuA15 SER 53 H -0.06 0.00 0.03 -0.55 8.46 7.89 1stuA15 SER 53 HA 0.07 0.09 0.35 -0.75 4.49 4.24 1stuA15 SER 53 HB2 0.03 -0.01 -0.07 -0.04 3.95 3.87 1stuA15 SER 53 HB3 0.15 0.14 -0.07 -0.04 3.93 4.11 1stuA15 LYS 54 H -0.03 -0.01 -0.45 -0.55 8.42 7.37 1stuA15 LYS 54 HA 0.03 0.10 0.30 -0.75 4.32 3.99 1stuA15 LYS 54 HB2 -0.06 -0.05 -0.01 -0.04 1.87 1.71 1stuA15 LYS 54 HB3 -0.16 0.03 -0.08 -0.04 1.79 1.53 1stuA15 LYS 54 HG2 -0.21 0.02 -0.06 -0.04 1.46 1.17 1stuA15 LYS 54 HG3 0.03 0.00 -0.09 -0.04 1.46 1.36 1stuA15 LYS 54 HD2 -0.00 -0.07 -0.05 -0.04 1.69 1.52 1stuA15 LYS 54 HD3 -0.03 0.03 -0.03 -0.04 1.68 1.60 1stuA15 LYS 54 HE2 0.09 0.04 -0.04 -0.04 2.99 3.05 1stuA15 LYS 54 HE3 0.12 -0.02 -0.17 -0.04 2.99 2.88 1stuA15 LYS 55 H -0.08 0.07 -0.17 -0.55 8.42 7.69 1stuA15 LYS 55 HA -0.14 -0.04 0.35 -0.75 4.32 3.73 1stuA15 LYS 55 HB2 -0.07 0.01 0.13 -0.04 1.87 1.90 1stuA15 LYS 55 HB3 -0.04 0.03 0.23 -0.04 1.79 1.97 1stuA15 LYS 55 HG2 -0.03 -0.07 -0.21 -0.04 1.46 1.11 1stuA15 LYS 55 HG3 -0.03 0.03 0.03 -0.04 1.46 1.44 1stuA15 LYS 55 HD2 -0.01 -0.10 0.02 -0.04 1.69 1.56 1stuA15 LYS 55 HD3 -0.01 0.04 -0.08 -0.04 1.68 1.59 1stuA15 LYS 55 HE2 -0.01 0.03 0.02 -0.04 2.99 2.99 1stuA15 LYS 55 HE3 -0.03 0.02 0.08 -0.04 2.99 3.03 1stuA15 ARG 56 H -0.01 0.39 -0.02 -0.55 8.46 8.27 1stuA15 ARG 56 HA 0.02 0.02 0.29 -0.75 4.34 3.93 1stuA15 ARG 56 HB2 0.04 -0.01 -0.01 -0.04 1.90 1.87 1stuA15 ARG 56 HB3 0.05 0.05 -0.27 -0.04 1.80 1.59 1stuA15 ARG 56 HG2 0.01 -0.02 0.06 -0.04 1.67 1.68 1stuA15 ARG 56 HG3 0.03 -0.17 0.09 -0.04 1.67 1.58 1stuA15 ARG 56 HD2 0.03 0.17 -0.05 -0.04 3.22 3.32 1stuA15 ARG 56 HD3 0.03 -0.02 0.01 -0.04 3.22 3.20 1stuA15 ALA 57 H 0.07 0.40 -0.57 -0.55 8.40 7.76 1stuA15 ALA 57 HA 0.12 -0.05 0.35 -0.75 4.34 4.00 1stuA15 ALA 57 HB3 0.31 0.12 0.09 -0.04 1.41 1.89 1stuA15 ALA 58 H 0.12 0.54 -0.05 -0.55 8.40 8.46 1stuA15 ALA 58 HA 0.57 0.01 0.43 -0.75 4.34 4.59 1stuA15 ALA 58 HB3 -0.06 0.01 0.01 -0.04 1.41 1.33 1stuA15 GLU 59 H 0.05 0.46 -0.02 -0.55 8.60 8.54 1stuA15 GLU 59 HA 0.04 -0.05 0.35 -0.75 4.29 3.87 1stuA15 GLU 59 HB2 0.03 0.05 0.07 -0.04 2.09 2.20 1stuA15 GLU 59 HB3 0.02 0.04 -0.04 -0.04 1.99 1.97 1stuA15 GLU 59 HG2 0.01 -0.07 0.04 -0.04 2.34 2.29 1stuA15 GLU 59 HG3 0.01 -0.04 -0.02 -0.04 2.34 2.25 1stuA15 LYS 60 H 0.07 0.46 -0.52 -0.55 8.42 7.87 1stuA15 LYS 60 HA 0.03 -0.04 0.36 -0.75 4.32 3.91 1stuA15 LYS 60 HB2 0.06 0.13 0.20 -0.04 1.87 2.22 1stuA15 LYS 60 HB3 0.04 0.18 -0.06 -0.04 1.79 1.91 1stuA15 LYS 60 HG2 0.03 -0.06 0.05 -0.04 1.46 1.45 1stuA15 LYS 60 HG3 0.04 -0.27 0.15 -0.04 1.46 1.34 1stuA15 LYS 60 HD2 0.02 0.20 0.06 -0.04 1.69 1.92 1stuA15 LYS 60 HD3 0.02 -0.02 0.09 -0.04 1.68 1.73 1stuA15 LYS 60 HE2 0.02 -0.02 0.02 -0.04 2.99 2.96 1stuA15 LYS 60 HE3 0.01 0.00 0.01 -0.04 2.99 2.98 1stuA15 MET 61 H 0.08 0.46 -0.10 -0.55 8.47 8.36 1stuA15 MET 61 HA -0.01 0.03 0.48 -0.75 4.52 4.27 1stuA15 MET 61 HB2 -0.05 0.10 0.16 -0.04 2.15 2.32 1stuA15 MET 61 HB3 0.07 -0.07 0.32 -0.04 2.03 2.31 1stuA15 MET 61 HG2 -0.12 -0.03 -0.04 -0.04 2.63 2.40 1stuA15 MET 61 HG3 -0.03 -0.03 -0.30 -0.04 2.56 2.16 1stuA15 MET 61 HE3 -0.17 -0.01 0.03 -0.04 2.10 1.91 1stuA15 LEU 62 H 0.05 0.37 0.11 -0.55 8.37 8.36 1stuA15 LEU 62 HA 0.01 0.01 0.33 -0.75 4.35 3.95 1stuA15 LEU 62 HB2 0.03 -0.04 0.09 -0.04 1.64 1.69 1stuA15 LEU 62 HB3 0.02 0.01 -0.02 -0.04 1.64 1.61 1stuA15 LEU 62 HG 0.07 0.01 -0.02 -0.04 1.64 1.65 1stuA15 LEU 62 HD13 0.03 -0.01 -0.31 -0.04 0.93 0.60 1stuA15 LEU 62 HD23 0.03 -0.03 0.03 -0.04 0.89 0.88 1stuA15 VAL 63 H 0.02 0.37 -0.12 -0.55 8.24 7.96 1stuA15 VAL 63 HA 0.01 -0.06 0.33 -0.75 4.13 3.65 1stuA15 VAL 63 HB 0.02 0.22 0.13 -0.04 2.12 2.45 1stuA15 VAL 63 HG13 0.01 -0.03 -0.07 -0.04 0.97 0.83 1stuA15 VAL 63 HG23 0.02 -0.11 0.05 -0.04 0.95 0.87 1stuA15 GLU 64 H 0.01 0.33 -0.63 -0.55 8.60 7.76 1stuA15 GLU 64 HA 0.00 -0.10 0.45 -0.75 4.29 3.89 1stuA15 GLU 64 HB2 -0.00 0.26 0.54 -0.04 2.09 2.84 1stuA15 GLU 64 HB3 -0.01 -0.14 0.12 -0.04 1.99 1.92 1stuA15 GLU 64 HG2 0.00 -0.09 0.11 -0.04 2.34 2.32 1stuA15 GLU 64 HG3 0.00 0.00 0.04 -0.04 2.34 2.34 1stuA15 LEU 65 H -0.01 0.46 0.12 -0.55 8.37 8.40 1stuA15 LEU 65 HA -0.01 -0.07 0.34 -0.75 4.35 3.85 1stuA15 LEU 65 HB2 -0.01 0.01 -0.07 -0.04 1.64 1.53 1stuA15 LEU 65 HB3 -0.02 -0.08 0.08 -0.04 1.64 1.59 1stuA15 LEU 65 HG -0.00 0.38 0.23 -0.04 1.64 2.21 1stuA15 LEU 65 HD13 -0.01 -0.05 -0.03 -0.04 0.93 0.80 1stuA15 LEU 65 HD23 -0.03 -0.04 -0.15 -0.04 0.89 0.63 1stuA15 GLN 66 H 0.00 0.44 -0.61 -0.55 8.47 7.75 1stuA15 GLN 66 HA 0.00 -0.03 0.38 -0.75 4.36 3.95 1stuA15 GLN 66 HB2 0.00 0.18 0.16 -0.04 2.15 2.45 1stuA15 GLN 66 HB3 0.00 -0.11 0.01 -0.04 2.02 1.89 1stuA15 GLN 66 HG2 0.01 0.26 -0.18 -0.04 2.40 2.44 1stuA15 GLN 66 HG3 0.01 -0.13 -0.07 -0.04 2.39 2.15 1stuA15 GLN 66 HE21 0.00 -0.04 -0.09 -0.04 6.97 6.81 1stuA15 GLN 66 HE22 0.00 0.02 0.01 -0.04 7.69 7.67 1stuA15 LYS 67 H 0.00 0.55 0.07 -0.55 8.42 8.49 1stuA15 LYS 67 HA 0.00 -0.09 0.44 -0.75 4.32 3.92 1stuA15 LYS 67 HB2 0.00 0.09 0.22 -0.04 1.87 2.14 1stuA15 LYS 67 HB3 0.00 -0.13 0.03 -0.04 1.79 1.66 1stuA15 LYS 67 HG2 0.00 -0.07 0.07 -0.04 1.46 1.42 1stuA15 LYS 67 HG3 0.00 0.18 0.08 -0.04 1.46 1.69 1stuA15 LYS 67 HD2 0.00 -0.03 0.01 -0.04 1.69 1.63 1stuA15 LYS 67 HD3 0.00 -0.04 0.02 -0.04 1.68 1.62 1stuA15 LYS 67 HE2 0.00 -0.05 -0.00 -0.04 2.99 2.90 1stuA15 LYS 67 HE3 0.01 0.02 -0.00 -0.04 2.99 2.97 1stuA15 LEU 68 H -0.00 0.40 -0.19 -0.55 8.37 8.03 1stuA15 LEU 68 HA -0.00 0.03 0.33 -0.75 4.35 3.96 1stuA15 LEU 68 HB2 -0.01 0.05 0.05 -0.04 1.64 1.69 1stuA15 LEU 68 HB3 -0.00 -0.07 0.04 -0.04 1.64 1.57 1stuA15 LEU 68 HG -0.00 0.20 -0.06 -0.04 1.64 1.73 1stuA15 LEU 68 HD13 -0.01 -0.03 -0.05 -0.04 0.93 0.81 1stuA15 LEU 68 HD23 -0.00 -0.02 -0.17 -0.04 0.89 0.66