============================================================================= 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 17 0.900 0.170 -13.965 1.077 -99.200 -91.000 TYR 26 0.840 8.955 -5.477 5.924 -99.200 -91.000 TRP 51 1.040 4.676 26.918 -11.539 -99.200 -91.000 TRP6 51 1.020 4.121 29.210 -11.479 -99.200 -91.000 PHE 54 1.000 8.611 29.568 1.011 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rlyA10 ALA 2 HA -0.00 -0.08 0.24 -0.75 4.34 3.74 1rlyA10 ALA 2 HB3 -0.00 -0.01 0.05 -0.04 1.41 1.41 1rlyA10 SER 3 H -0.00 0.13 0.05 -0.55 8.46 8.09 1rlyA10 SER 3 HA -0.00 0.27 0.77 -0.75 4.49 4.77 1rlyA10 SER 3 HB2 -0.00 -0.04 0.13 -0.04 3.95 4.00 1rlyA10 SER 3 HB3 -0.00 0.02 0.21 -0.04 3.93 4.13 1rlyA10 THR 4 H -0.00 0.04 -0.54 -0.55 8.28 7.23 1rlyA10 THR 4 HA -0.00 0.21 0.88 -0.75 4.39 4.72 1rlyA10 THR 4 HB -0.00 0.01 -0.03 -0.04 4.32 4.25 1rlyA10 THR 4 HG23 -0.00 -0.01 -0.06 -0.04 1.22 1.11 1rlyA10 SER 5 H -0.00 0.01 -0.04 -0.55 8.46 7.88 1rlyA10 SER 5 HA -0.00 0.14 0.65 -0.75 4.49 4.52 1rlyA10 SER 5 HB2 -0.00 -0.02 0.05 -0.04 3.95 3.94 1rlyA10 SER 5 HB3 -0.00 0.11 -0.06 -0.04 3.93 3.93 1rlyA10 ARG 6 H -0.00 0.04 0.03 -0.55 8.46 7.97 1rlyA10 ARG 6 HA -0.00 0.27 0.92 -0.75 4.34 4.77 1rlyA10 ARG 6 HB2 -0.00 -0.11 0.14 -0.04 1.90 1.89 1rlyA10 ARG 6 HB3 -0.00 0.02 0.04 -0.04 1.80 1.82 1rlyA10 ARG 6 HG2 -0.00 0.10 -0.07 -0.04 1.67 1.65 1rlyA10 ARG 6 HG3 -0.00 0.02 -0.21 -0.04 1.67 1.43 1rlyA10 ARG 6 HD2 -0.00 0.00 -0.03 -0.04 3.22 3.15 1rlyA10 ARG 6 HD3 -0.00 -0.04 -0.00 -0.04 3.22 3.14 1rlyA10 LEU 7 H -0.00 0.03 0.04 -0.55 8.37 7.89 1rlyA10 LEU 7 HA -0.00 0.27 0.83 -0.75 4.35 4.69 1rlyA10 LEU 7 HB2 -0.00 -0.02 0.12 -0.04 1.64 1.70 1rlyA10 LEU 7 HB3 -0.00 -0.01 0.11 -0.04 1.64 1.70 1rlyA10 LEU 7 HG -0.00 0.17 -0.25 -0.04 1.64 1.52 1rlyA10 LEU 7 HD13 -0.00 0.00 -0.06 -0.04 0.93 0.83 1rlyA10 LEU 7 HD23 -0.00 0.01 -0.01 -0.04 0.89 0.85 1rlyA10 ASP 8 H -0.00 0.07 0.19 -0.55 8.40 8.11 1rlyA10 ASP 8 HA -0.00 0.02 0.31 -0.75 4.63 4.20 1rlyA10 ASP 8 HB2 -0.00 -0.03 0.25 -0.04 2.71 2.89 1rlyA10 ASP 8 HB3 -0.00 0.19 0.42 -0.04 2.70 3.27 1rlyA10 ALA 9 H -0.00 0.09 0.25 -0.55 8.40 8.19 1rlyA10 ALA 9 HA -0.00 0.05 0.35 -0.75 4.34 3.99 1rlyA10 ALA 9 HB3 -0.00 0.06 -0.10 -0.04 1.41 1.32 1rlyA10 LEU 10 H -0.00 0.16 0.14 -0.55 8.37 8.13 1rlyA10 LEU 10 HA -0.00 0.14 0.83 -0.75 4.35 4.56 1rlyA10 LEU 10 HB2 -0.00 0.08 0.09 -0.04 1.64 1.77 1rlyA10 LEU 10 HB3 -0.00 -0.06 0.05 -0.04 1.64 1.59 1rlyA10 LEU 10 HG -0.00 0.08 0.08 -0.04 1.64 1.76 1rlyA10 LEU 10 HD13 -0.00 0.01 -0.03 -0.04 0.93 0.87 1rlyA10 LEU 10 HD23 -0.00 -0.03 0.01 -0.04 0.89 0.83 1rlyA10 PRO 11 HA -0.00 -0.07 0.36 -0.51 4.44 4.21 1rlyA10 PRO 11 HB2 -0.00 0.04 0.07 -0.04 2.28 2.35 1rlyA10 PRO 11 HB3 -0.00 0.00 0.11 -0.04 2.02 2.09 1rlyA10 PRO 11 HG2 -0.00 0.02 0.09 -0.04 2.03 2.10 1rlyA10 PRO 11 HG3 -0.00 0.04 0.10 -0.04 2.03 2.12 1rlyA10 PRO 11 HD2 -0.00 0.04 0.25 -0.04 3.68 3.93 1rlyA10 PRO 11 HD3 -0.00 0.12 0.19 -0.04 3.65 3.91 1rlyA10 ARG 12 H -0.01 -0.02 0.15 -0.55 8.46 8.03 1rlyA10 ARG 12 HA -0.01 -0.05 0.34 -0.75 4.34 3.87 1rlyA10 ARG 12 HB2 -0.01 -0.08 0.07 -0.04 1.90 1.83 1rlyA10 ARG 12 HB3 -0.01 -0.07 -0.10 -0.04 1.80 1.58 1rlyA10 ARG 12 HG2 -0.01 0.03 -0.36 -0.04 1.67 1.28 1rlyA10 ARG 12 HG3 -0.02 0.15 -0.24 -0.04 1.67 1.52 1rlyA10 ARG 12 HD2 -0.02 -0.08 -0.08 -0.04 3.22 3.00 1rlyA10 ARG 12 HD3 -0.01 -0.06 -0.09 -0.04 3.22 3.01 1rlyA10 VAL 13 H -0.02 0.02 0.05 -0.55 8.24 7.75 1rlyA10 VAL 13 HA -0.01 0.26 0.93 -0.75 4.13 4.55 1rlyA10 VAL 13 HB -0.01 -0.05 0.11 -0.04 2.12 2.13 1rlyA10 VAL 13 HG13 -0.01 0.02 -0.05 -0.04 0.97 0.89 1rlyA10 VAL 13 HG23 -0.01 -0.03 0.03 -0.04 0.95 0.90 1rlyA10 THR 14 H -0.02 0.07 0.10 -0.55 8.28 7.87 1rlyA10 THR 14 HA -0.05 0.02 0.38 -0.75 4.39 3.99 1rlyA10 THR 14 HB -0.06 0.03 0.11 -0.04 4.32 4.36 1rlyA10 THR 14 HG23 -0.02 0.00 -0.10 -0.04 1.22 1.07 1rlyA10 CYS 15 H -0.18 0.18 0.00 -0.55 8.50 7.96 1rlyA10 CYS 15 HA -0.18 0.20 0.38 -0.75 4.58 4.22 1rlyA10 CYS 15 HB2 -0.71 0.23 0.10 -0.04 2.97 2.55 1rlyA10 CYS 15 HB3 -0.93 -0.41 -0.04 -0.04 2.97 1.54 1rlyA10 PRO 16 HA -0.02 0.10 0.46 -0.51 4.44 4.47 1rlyA10 PRO 16 HB2 -0.01 0.04 0.15 -0.04 2.28 2.42 1rlyA10 PRO 16 HB3 -0.02 0.05 0.07 -0.04 2.02 2.08 1rlyA10 PRO 16 HG2 -0.01 0.02 0.16 -0.04 2.03 2.15 1rlyA10 PRO 16 HG3 -0.02 0.08 0.07 -0.04 2.03 2.12 1rlyA10 PRO 16 HD2 -0.09 0.01 0.02 -0.04 3.68 3.59 1rlyA10 PRO 16 HD3 -0.07 0.28 0.16 -0.04 3.65 3.98 1rlyA10 ASN 17 H 0.01 0.40 -0.13 -0.55 8.53 8.27 1rlyA10 ASN 17 HA 0.08 0.06 0.31 -0.75 4.76 4.45 1rlyA10 ASN 17 HB2 0.13 0.00 -0.41 -0.04 2.88 2.56 1rlyA10 ASN 17 HB3 0.39 -0.05 -0.05 -0.04 2.79 3.05 1rlyA10 ASN 17 HD21 0.06 -0.03 0.06 -0.04 7.03 7.08 1rlyA10 ASN 17 HD22 0.04 0.01 0.05 -0.04 7.74 7.79 1rlyA10 HIS 18 H -0.07 0.11 -0.39 -0.55 8.41 7.52 1rlyA10 HIS 18 HA -0.00 0.29 0.90 -0.75 4.63 5.06 1rlyA10 HIS 18 HB2 -0.01 -0.25 0.24 -0.04 3.26 3.21 1rlyA10 HIS 18 HB3 -0.01 0.15 0.06 -0.04 3.20 3.36 1rlyA10 HIS 18 HD2 -0.00 -0.17 -0.36 -0.04 6.97 6.40 1rlyA10 HIS 18 HE1 -0.01 -0.16 -0.07 -0.04 7.75 7.46 1rlyA10 PRO 19 HA -0.04 0.01 0.33 -0.51 4.44 4.24 1rlyA10 PRO 19 HB2 -0.00 0.03 0.16 -0.04 2.28 2.43 1rlyA10 PRO 19 HB3 -0.01 0.04 0.05 -0.04 2.02 2.06 1rlyA10 PRO 19 HG2 0.02 0.05 -0.07 -0.04 2.03 1.98 1rlyA10 PRO 19 HG3 0.01 0.05 0.01 -0.04 2.03 2.06 1rlyA10 PRO 19 HD2 0.05 0.17 0.07 -0.04 3.68 3.93 1rlyA10 PRO 19 HD3 0.02 0.02 -0.10 -0.04 3.65 3.56 1rlyA10 ASP 20 H 0.04 -0.01 -1.29 -0.55 8.40 6.60 1rlyA10 ASP 20 HA 0.01 0.16 0.65 -0.75 4.63 4.71 1rlyA10 ASP 20 HB2 0.04 -0.04 -0.14 -0.04 2.71 2.53 1rlyA10 ASP 20 HB3 0.03 0.02 0.02 -0.04 2.70 2.73 1rlyA10 ALA 21 H 0.06 0.24 -0.02 -0.55 8.40 8.13 1rlyA10 ALA 21 HA 0.06 0.22 1.01 -0.75 4.34 4.88 1rlyA10 ALA 21 HB3 0.22 0.00 0.10 -0.04 1.41 1.70 1rlyA10 ILE 22 H 0.02 0.20 -0.13 -0.55 8.25 7.78 1rlyA10 ILE 22 HA -0.04 -0.11 0.36 -0.75 4.18 3.64 1rlyA10 ILE 22 HB 0.01 0.05 -0.09 -0.04 1.89 1.81 1rlyA10 ILE 22 HG12 -0.00 0.01 -0.00 -0.04 1.49 1.46 1rlyA10 ILE 22 HG13 0.00 -0.08 -0.03 -0.04 1.21 1.05 1rlyA10 ILE 22 HG23 0.00 0.14 0.03 -0.04 0.93 1.06 1rlyA10 ILE 22 HD13 0.01 0.02 -0.00 -0.04 0.88 0.87 1rlyA10 LEU 23 H -0.02 0.12 0.14 -0.55 8.37 8.06 1rlyA10 LEU 23 HA 0.02 0.26 0.70 -0.75 4.35 4.57 1rlyA10 LEU 23 HB2 -0.01 0.03 -0.01 -0.04 1.64 1.60 1rlyA10 LEU 23 HB3 0.02 -0.03 -0.26 -0.04 1.64 1.32 1rlyA10 LEU 23 HG -0.00 -0.03 -0.53 -0.04 1.64 1.03 1rlyA10 LEU 23 HD13 -0.08 -0.00 -0.18 -0.04 0.93 0.62 1rlyA10 LEU 23 HD23 0.01 -0.02 -0.50 -0.04 0.89 0.34 1rlyA10 VAL 24 H 0.07 0.88 0.41 -0.55 8.24 9.05 1rlyA10 VAL 24 HA 0.07 0.12 1.03 -0.75 4.13 4.59 1rlyA10 VAL 24 HB 0.22 0.05 0.12 -0.04 2.12 2.47 1rlyA10 VAL 24 HG13 0.18 0.03 -0.09 -0.04 0.97 1.05 1rlyA10 VAL 24 HG23 0.05 -0.02 -0.19 -0.04 0.95 0.76 1rlyA10 GLU 25 H 0.05 0.09 0.17 -0.55 8.60 8.36 1rlyA10 GLU 25 HA 0.03 0.19 0.66 -0.75 4.29 4.42 1rlyA10 GLU 25 HB2 0.02 -0.07 0.22 -0.04 2.09 2.22 1rlyA10 GLU 25 HB3 -0.01 -0.02 0.06 -0.04 1.99 1.99 1rlyA10 GLU 25 HG2 0.01 0.18 0.14 -0.04 2.34 2.63 1rlyA10 GLU 25 HG3 0.01 -0.07 0.08 -0.04 2.34 2.32 1rlyA10 ASP 26 H 0.03 0.50 -0.11 -0.55 8.40 8.27 1rlyA10 ASP 26 HA -0.01 0.61 0.28 -0.75 4.63 4.75 1rlyA10 ASP 26 HB2 -0.11 0.14 -0.23 -0.04 2.71 2.47 1rlyA10 ASP 26 HB3 -0.30 -0.08 0.16 -0.04 2.70 2.43 1rlyA10 TYR 27 H -0.08 0.02 0.02 -0.55 8.29 7.69 1rlyA10 TYR 27 HA 0.01 -0.11 0.38 -0.75 4.56 4.08 1rlyA10 TYR 27 HB2 0.01 0.45 0.58 -0.04 3.06 4.06 1rlyA10 TYR 27 HB3 0.01 -0.03 0.01 -0.04 2.98 2.93 1rlyA10 TYR 27 HD2 0.01 0.14 -0.08 -0.04 7.15 7.18 1rlyA10 TYR 27 HE2 0.01 -0.03 -0.07 -0.04 6.85 6.72 1rlyA10 ARG 28 H 0.14 0.13 0.13 -0.55 8.46 8.31 1rlyA10 ARG 28 HA 0.06 0.03 0.33 -0.75 4.34 4.00 1rlyA10 ARG 28 HB2 0.08 0.15 -0.44 -0.04 1.90 1.65 1rlyA10 ARG 28 HB3 0.05 0.03 0.22 -0.04 1.80 2.05 1rlyA10 ARG 28 HG2 0.04 0.08 -0.01 -0.04 1.67 1.74 1rlyA10 ARG 28 HG3 0.04 -0.02 0.04 -0.04 1.67 1.69 1rlyA10 ARG 28 HD2 0.08 -0.10 0.08 -0.04 3.22 3.24 1rlyA10 ARG 28 HD3 0.07 0.04 -0.06 -0.04 3.22 3.23 1rlyA10 ALA 29 H 0.02 -0.01 -0.10 -0.55 8.40 7.77 1rlyA10 ALA 29 HA 0.00 -0.01 0.24 -0.75 4.34 3.81 1rlyA10 ALA 29 HB3 0.01 0.01 -0.00 -0.04 1.41 1.39 1rlyA10 GLY 30 H 0.03 -0.03 -0.84 -0.55 8.43 7.05 1rlyA10 GLY 30 HA2 0.02 0.17 0.83 -0.51 4.01 4.52 1rlyA10 GLY 30 HA3 0.04 0.22 0.12 -0.51 4.01 3.88 1rlyA10 ASP 31 H 0.02 0.17 0.08 -0.55 8.40 8.12 1rlyA10 ASP 31 HA 0.01 0.03 0.52 -0.75 4.63 4.43 1rlyA10 ASP 31 HB2 0.01 0.29 0.26 -0.04 2.71 3.23 1rlyA10 ASP 31 HB3 0.01 -0.13 -0.16 -0.04 2.70 2.38 1rlyA10 MET 32 H 0.03 0.03 0.22 -0.55 8.47 8.21 1rlyA10 MET 32 HA 0.06 0.24 0.61 -0.75 4.52 4.67 1rlyA10 MET 32 HB2 0.02 0.03 -0.07 -0.04 2.15 2.09 1rlyA10 MET 32 HB3 0.03 -0.06 -0.23 -0.04 2.03 1.73 1rlyA10 MET 32 HG2 0.03 0.16 -0.09 -0.04 2.63 2.69 1rlyA10 MET 32 HG3 0.01 -0.06 -0.33 -0.04 2.56 2.14 1rlyA10 MET 32 HE3 0.00 -0.01 -0.17 -0.04 2.10 1.88 1rlyA10 ILE 33 H 0.09 0.34 0.16 -0.55 8.25 8.29 1rlyA10 ILE 33 HA 0.05 0.80 0.77 -0.75 4.18 5.05 1rlyA10 ILE 33 HB 0.17 0.17 -0.15 -0.04 1.89 2.04 1rlyA10 ILE 33 HG12 0.05 0.52 0.00 -0.04 1.49 2.01 1rlyA10 ILE 33 HG13 0.08 -0.12 -0.13 -0.04 1.21 1.00 1rlyA10 ILE 33 HG23 -0.01 -0.05 -0.06 -0.04 0.93 0.77 1rlyA10 ILE 33 HD13 -0.04 -0.05 -0.19 -0.04 0.88 0.55 1rlyA10 CYS 34 H 0.05 0.21 -0.10 -0.55 8.50 8.11 1rlyA10 CYS 34 HA 0.06 0.40 0.94 -0.75 4.58 5.22 1rlyA10 CYS 34 HB2 -0.01 0.08 -0.05 -0.04 2.97 2.94 1rlyA10 CYS 34 HB3 0.13 -0.37 0.27 -0.04 2.97 2.96 1rlyA10 PRO 35 HA -0.07 0.07 0.19 -0.51 4.44 4.13 1rlyA10 PRO 35 HB2 -0.02 0.01 -0.03 -0.04 2.28 2.19 1rlyA10 PRO 35 HB3 -0.07 0.02 0.09 -0.04 2.02 2.02 1rlyA10 PRO 35 HG2 0.08 -0.01 0.03 -0.04 2.03 2.09 1rlyA10 PRO 35 HG3 0.01 0.01 0.04 -0.04 2.03 2.05 1rlyA10 PRO 35 HD2 0.06 0.44 0.47 -0.04 3.68 4.61 1rlyA10 PRO 35 HD3 -0.00 0.16 0.18 -0.04 3.65 3.95 1rlyA10 GLU 36 H 0.18 -0.08 -0.98 -0.55 8.60 7.17 1rlyA10 GLU 36 HA -0.20 0.22 0.81 -0.75 4.29 4.36 1rlyA10 GLU 36 HB2 -2.53 -0.08 0.10 -0.04 2.09 -0.45 1rlyA10 GLU 36 HB3 -0.95 0.03 -0.00 -0.04 1.99 1.02 1rlyA10 GLU 36 HG2 -0.21 -0.02 -0.06 -0.04 2.34 2.01 1rlyA10 GLU 36 HG3 -0.39 -0.01 -0.03 -0.04 2.34 1.87 1rlyA10 CYS 37 H -0.03 -0.04 0.09 -0.55 8.50 7.97 1rlyA10 CYS 37 HA -0.02 0.17 0.59 -0.75 4.58 4.56 1rlyA10 CYS 37 HB2 0.06 0.03 0.04 -0.04 2.97 3.06 1rlyA10 CYS 37 HB3 0.09 0.03 0.10 -0.04 2.97 3.15 1rlyA10 GLY 38 H 0.12 0.01 0.25 -0.55 8.43 8.26 1rlyA10 GLY 38 HA2 0.02 -0.06 0.04 -0.51 4.01 3.50 1rlyA10 GLY 38 HA3 0.00 0.19 0.63 -0.51 4.01 4.32 1rlyA10 LEU 39 H 0.06 -0.10 0.02 -0.55 8.37 7.80 1rlyA10 LEU 39 HA 0.03 0.14 0.31 -0.75 4.35 4.07 1rlyA10 LEU 39 HB2 0.02 0.03 0.15 -0.04 1.64 1.80 1rlyA10 LEU 39 HB3 0.04 -0.01 0.09 -0.04 1.64 1.72 1rlyA10 LEU 39 HG 0.02 -0.15 -0.33 -0.04 1.64 1.14 1rlyA10 LEU 39 HD13 0.00 0.02 -0.30 -0.04 0.93 0.61 1rlyA10 LEU 39 HD23 -0.00 -0.01 -0.04 -0.04 0.89 0.80 1rlyA10 VAL 40 H 0.02 0.12 0.17 -0.55 8.24 8.00 1rlyA10 VAL 40 HA 0.03 0.87 1.05 -0.75 4.13 5.33 1rlyA10 VAL 40 HB 0.02 -0.07 0.10 -0.04 2.12 2.13 1rlyA10 VAL 40 HG13 0.02 -0.04 0.05 -0.04 0.97 0.97 1rlyA10 VAL 40 HG23 0.04 0.02 -0.21 -0.04 0.95 0.76 1rlyA10 VAL 41 H 0.02 0.35 0.29 -0.55 8.24 8.35 1rlyA10 VAL 41 HA 0.01 0.19 0.68 -0.75 4.13 4.26 1rlyA10 VAL 41 HB 0.00 -0.00 -0.19 -0.04 2.12 1.90 1rlyA10 VAL 41 HG13 0.00 0.01 0.07 -0.04 0.97 1.00 1rlyA10 VAL 41 HG23 0.00 0.03 -0.40 -0.04 0.95 0.54 1rlyA10 GLY 42 H 0.01 0.17 0.13 -0.55 8.43 8.19 1rlyA10 GLY 42 HA2 0.00 0.03 0.29 -0.51 4.01 3.83 1rlyA10 GLY 42 HA3 0.01 0.16 0.81 -0.51 4.01 4.48 1rlyA10 ASP 43 H 0.00 0.10 0.08 -0.55 8.40 8.04 1rlyA10 ASP 43 HA 0.00 -0.03 0.40 -0.75 4.63 4.25 1rlyA10 ASP 43 HB2 0.01 0.10 -0.45 -0.04 2.71 2.33 1rlyA10 ASP 43 HB3 0.00 -0.03 0.05 -0.04 2.70 2.69 1rlyA10 ARG 44 H 0.00 0.12 0.04 -0.55 8.46 8.07 1rlyA10 ARG 44 HA 0.00 0.24 0.84 -0.75 4.34 4.68 1rlyA10 ARG 44 HB2 0.00 0.07 0.12 -0.04 1.90 2.06 1rlyA10 ARG 44 HB3 0.00 -0.01 0.03 -0.04 1.80 1.78 1rlyA10 ARG 44 HG2 0.00 -0.07 0.15 -0.04 1.67 1.71 1rlyA10 ARG 44 HG3 0.00 0.02 0.14 -0.04 1.67 1.79 1rlyA10 ARG 44 HD2 0.00 0.00 0.04 -0.04 3.22 3.23 1rlyA10 ARG 44 HD3 0.00 0.04 0.03 -0.04 3.22 3.25 1rlyA10 VAL 45 H 0.00 0.30 -0.15 -0.55 8.24 7.84 1rlyA10 VAL 45 HA 0.01 0.04 0.49 -0.75 4.13 3.92 1rlyA10 VAL 45 HB 0.01 -0.11 0.09 -0.04 2.12 2.07 1rlyA10 VAL 45 HG13 0.01 -0.00 -0.06 -0.04 0.97 0.88 1rlyA10 VAL 45 HG23 0.01 0.05 -0.09 -0.04 0.95 0.88 1rlyA10 ILE 46 H 0.01 -0.01 0.15 -0.55 8.25 7.85 1rlyA10 ILE 46 HA 0.01 0.10 0.35 -0.75 4.18 3.88 1rlyA10 ILE 46 HB 0.00 0.32 0.06 -0.04 1.89 2.24 1rlyA10 ILE 46 HG12 0.01 -0.05 -0.24 -0.04 1.49 1.17 1rlyA10 ILE 46 HG13 0.01 0.01 0.06 -0.04 1.21 1.25 1rlyA10 ILE 46 HG23 0.01 -0.04 -0.19 -0.04 0.93 0.67 1rlyA10 ILE 46 HD13 0.00 0.01 -0.02 -0.04 0.88 0.83 1rlyA10 ASP 47 H 0.01 0.01 0.16 -0.55 8.40 8.03 1rlyA10 ASP 47 HA 0.01 0.02 0.32 -0.75 4.63 4.23 1rlyA10 ASP 47 HB2 0.01 -0.06 -0.30 -0.04 2.71 2.32 1rlyA10 ASP 47 HB3 0.01 0.15 0.45 -0.04 2.70 3.28 1rlyA10 VAL 48 H 0.01 0.06 0.02 -0.55 8.24 7.79 1rlyA10 VAL 48 HA 0.01 0.21 0.76 -0.75 4.13 4.35 1rlyA10 VAL 48 HB 0.01 -0.02 0.15 -0.04 2.12 2.22 1rlyA10 VAL 48 HG13 0.00 -0.01 -0.11 -0.04 0.97 0.82 1rlyA10 VAL 48 HG23 0.00 0.02 -0.18 -0.04 0.95 0.75 1rlyA10 GLY 49 H 0.03 0.34 0.02 -0.55 8.43 8.26 1rlyA10 GLY 49 HA2 0.04 0.14 0.94 -0.51 4.01 4.62 1rlyA10 GLY 49 HA3 0.05 0.08 0.31 -0.51 4.01 3.94 1rlyA10 SER 50 H 0.02 0.21 -0.06 -0.55 8.46 8.09 1rlyA10 SER 50 HA 0.06 0.21 0.74 -0.75 4.49 4.75 1rlyA10 SER 50 HB2 0.01 0.04 -0.18 -0.04 3.95 3.78 1rlyA10 SER 50 HB3 -0.02 0.01 0.00 -0.04 3.93 3.88 1rlyA10 GLU 51 H 0.04 0.06 0.04 -0.55 8.60 8.20 1rlyA10 GLU 51 HA -0.27 0.28 0.86 -0.75 4.29 4.40 1rlyA10 GLU 51 HB2 -0.00 0.01 -0.01 -0.04 2.09 2.05 1rlyA10 GLU 51 HB3 -0.08 0.04 0.17 -0.04 1.99 2.07 1rlyA10 GLU 51 HG2 -0.07 0.11 -0.59 -0.04 2.34 1.74 1rlyA10 GLU 51 HG3 -0.02 -0.01 -0.12 -0.04 2.34 2.15 1rlyA10 TRP 52 H 0.26 0.01 -0.07 -0.55 7.97 7.63 1rlyA10 TRP 52 HA -0.00 0.05 0.33 -0.75 4.62 4.25 1rlyA10 TRP 52 HB2 -0.01 0.17 0.10 -0.04 3.23 3.45 1rlyA10 TRP 52 HB3 -0.01 0.03 -0.07 -0.04 3.23 3.14 1rlyA10 TRP 52 HD1 -0.00 -0.04 -0.08 -0.04 7.22 7.05 1rlyA10 TRP 52 HE1 -0.01 0.03 -0.08 -0.04 10.20 10.10 1rlyA10 TRP 52 HE3 -0.03 -0.02 -0.08 -0.04 7.59 7.43 1rlyA10 TRP 52 HZ2 -0.01 0.01 -0.04 -0.04 7.44 7.36 1rlyA10 TRP 52 HZ3 -0.02 -0.01 -0.04 -0.04 7.13 7.01 1rlyA10 TRP 52 HH2 -0.01 0.00 -0.03 -0.04 7.19 7.10 1rlyA10 ARG 53 H 0.20 0.76 0.21 -0.55 8.46 9.08 1rlyA10 ARG 53 HA 0.09 -0.01 0.39 -0.75 4.34 4.06 1rlyA10 ARG 53 HB2 0.09 -0.12 -0.45 -0.04 1.90 1.37 1rlyA10 ARG 53 HB3 0.09 0.10 0.36 -0.04 1.80 2.32 1rlyA10 ARG 53 HG2 0.06 -0.01 0.00 -0.04 1.67 1.67 1rlyA10 ARG 53 HG3 0.05 -0.02 -0.03 -0.04 1.67 1.64 1rlyA10 ARG 53 HD2 0.08 0.00 -0.13 -0.04 3.22 3.12 1rlyA10 ARG 53 HD3 0.08 0.03 -0.19 -0.04 3.22 3.11 1rlyA10 THR 54 H 0.10 0.23 0.21 -0.55 8.28 8.27 1rlyA10 THR 54 HA 0.14 0.17 0.53 -0.75 4.39 4.48 1rlyA10 THR 54 HB 0.00 -0.09 -0.13 -0.04 4.32 4.06 1rlyA10 THR 54 HG23 -0.16 0.03 -0.01 -0.04 1.22 1.04 1rlyA10 PHE 55 H -0.02 0.20 0.05 -0.55 8.34 8.02 1rlyA10 PHE 55 HA 0.03 0.17 0.84 -0.75 4.62 4.91 1rlyA10 PHE 55 HB2 0.02 0.02 0.19 -0.04 3.15 3.34 1rlyA10 PHE 55 HB3 0.02 -0.03 0.05 -0.04 3.06 3.07 1rlyA10 PHE 55 HD2 0.02 -0.03 0.10 -0.04 7.28 7.33 1rlyA10 PHE 55 HE2 0.01 -0.02 0.01 -0.04 7.38 7.34 1rlyA10 PHE 55 HZ 0.00 -0.03 0.00 -0.04 7.32 7.25 1rlyA10 SER 56 H -0.03 0.10 -0.50 -0.55 8.46 7.49 1rlyA10 SER 56 HA -0.04 -0.06 0.32 -0.75 4.49 3.97 1rlyA10 SER 56 HB2 0.02 0.25 -0.05 -0.04 3.95 4.13 1rlyA10 SER 56 HB3 -0.01 0.06 0.07 -0.04 3.93 4.01 1rlyA10 ASN 57 H -0.05 0.06 0.09 -0.55 8.53 8.08 1rlyA10 ASN 57 HA -0.19 0.08 0.50 -0.75 4.76 4.41 1rlyA10 ASN 57 HB2 -0.03 -0.03 0.09 -0.04 2.88 2.88 1rlyA10 ASN 57 HB3 -0.04 0.19 -0.07 -0.04 2.79 2.84 1rlyA10 ASN 57 HD21 -0.03 0.14 0.01 -0.04 7.03 7.11 1rlyA10 ASN 57 HD22 -0.06 0.00 0.02 -0.04 7.74 7.66 1rlyA10 ASP 58 H -0.07 0.01 0.16 -0.55 8.40 7.95 1rlyA10 ASP 58 HA -0.00 0.24 0.82 -0.75 4.63 4.93 1rlyA10 ASP 58 HB2 -0.01 -0.02 0.10 -0.04 2.71 2.73 1rlyA10 ASP 58 HB3 0.00 -0.01 -0.04 -0.04 2.70 2.61 1rlyA10 LYS 59 H -0.03 -0.06 0.03 -0.55 8.42 7.81 1rlyA10 LYS 59 HA -0.00 0.26 0.57 -0.75 4.32 4.39 1rlyA10 LYS 59 HB2 -0.02 -0.05 0.09 -0.04 1.87 1.85 1rlyA10 LYS 59 HB3 -0.01 0.04 0.06 -0.04 1.79 1.84 1rlyA10 LYS 59 HG2 -0.01 0.02 0.01 -0.04 1.46 1.45 1rlyA10 LYS 59 HG3 -0.00 0.06 -0.06 -0.04 1.46 1.42 1rlyA10 LYS 59 HD2 -0.01 0.00 0.00 -0.04 1.69 1.64 1rlyA10 LYS 59 HD3 -0.00 0.03 -0.02 -0.04 1.68 1.65 1rlyA10 LYS 59 HE2 -0.00 0.04 -0.04 -0.04 2.99 2.95 1rlyA10 LYS 59 HE3 -0.01 -0.07 -0.14 -0.04 2.99 2.73