============================================================================= 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 -0.014 -14.646 1.128 -99.200 -91.000 TYR 26 0.840 10.422 -6.106 -1.827 -99.200 -91.000 TRP 51 1.040 5.007 23.799 9.871 -99.200 -91.000 TRP6 51 1.020 3.344 24.554 11.365 -99.200 -91.000 PHE 54 1.000 11.168 16.643 18.762 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rlyA1 ALA 2 HA -0.01 -0.08 0.20 -0.75 4.34 3.70 1rlyA1 ALA 2 HB3 -0.01 0.00 0.01 -0.04 1.41 1.37 1rlyA1 SER 3 H -0.01 0.13 0.01 -0.55 8.46 8.05 1rlyA1 SER 3 HA -0.01 0.18 0.64 -0.75 4.49 4.54 1rlyA1 SER 3 HB2 -0.01 -0.02 0.18 -0.04 3.95 4.06 1rlyA1 SER 3 HB3 -0.01 0.01 0.23 -0.04 3.93 4.12 1rlyA1 THR 4 H -0.02 0.47 -0.57 -0.55 8.28 7.61 1rlyA1 THR 4 HA -0.03 0.21 0.85 -0.75 4.39 4.67 1rlyA1 THR 4 HB -0.05 -0.01 0.17 -0.04 4.32 4.39 1rlyA1 THR 4 HG23 -0.04 -0.02 -0.16 -0.04 1.22 0.96 1rlyA1 SER 5 H -0.02 0.25 -0.16 -0.55 8.46 7.98 1rlyA1 SER 5 HA -0.03 0.10 0.41 -0.75 4.49 4.22 1rlyA1 SER 5 HB2 -0.02 0.03 -0.43 -0.04 3.95 3.49 1rlyA1 SER 5 HB3 -0.01 -0.01 -0.18 -0.04 3.93 3.69 1rlyA1 ARG 6 H -0.01 0.12 0.03 -0.55 8.46 8.04 1rlyA1 ARG 6 HA -0.01 0.25 0.90 -0.75 4.34 4.72 1rlyA1 ARG 6 HB2 -0.01 -0.09 0.15 -0.04 1.90 1.91 1rlyA1 ARG 6 HB3 -0.01 0.00 0.01 -0.04 1.80 1.77 1rlyA1 ARG 6 HG2 -0.01 0.05 -0.05 -0.04 1.67 1.62 1rlyA1 ARG 6 HG3 -0.01 -0.02 -0.25 -0.04 1.67 1.35 1rlyA1 ARG 6 HD2 -0.01 0.03 -0.03 -0.04 3.22 3.17 1rlyA1 ARG 6 HD3 -0.01 -0.06 -0.01 -0.04 3.22 3.10 1rlyA1 LEU 7 H -0.01 0.13 0.10 -0.55 8.37 8.04 1rlyA1 LEU 7 HA -0.00 0.18 0.93 -0.75 4.35 4.70 1rlyA1 LEU 7 HB2 -0.00 -0.05 0.05 -0.04 1.64 1.59 1rlyA1 LEU 7 HB3 -0.00 0.07 0.03 -0.04 1.64 1.70 1rlyA1 LEU 7 HG -0.00 -0.12 0.07 -0.04 1.64 1.56 1rlyA1 LEU 7 HD13 -0.00 0.04 -0.02 -0.04 0.93 0.91 1rlyA1 LEU 7 HD23 -0.00 -0.02 0.03 -0.04 0.89 0.86 1rlyA1 ASP 8 H -0.00 0.15 0.04 -0.55 8.40 8.04 1rlyA1 ASP 8 HA -0.00 0.16 0.56 -0.75 4.63 4.59 1rlyA1 ASP 8 HB2 -0.00 0.04 0.15 -0.04 2.71 2.87 1rlyA1 ASP 8 HB3 -0.00 0.06 -0.16 -0.04 2.70 2.55 1rlyA1 ALA 9 H -0.00 0.02 -0.02 -0.55 8.40 7.85 1rlyA1 ALA 9 HA 0.00 0.15 0.42 -0.75 4.34 4.15 1rlyA1 ALA 9 HB3 -0.00 0.04 -0.02 -0.04 1.41 1.39 1rlyA1 LEU 10 H -0.00 0.03 0.12 -0.55 8.37 7.97 1rlyA1 LEU 10 HA -0.00 0.02 0.34 -0.75 4.35 3.95 1rlyA1 LEU 10 HB2 0.00 -0.01 -0.43 -0.04 1.64 1.16 1rlyA1 LEU 10 HB3 -0.00 0.04 0.30 -0.04 1.64 1.93 1rlyA1 LEU 10 HG -0.00 -0.05 0.04 -0.04 1.64 1.59 1rlyA1 LEU 10 HD13 0.00 -0.00 -0.03 -0.04 0.93 0.86 1rlyA1 LEU 10 HD23 -0.00 0.00 -0.02 -0.04 0.89 0.83 1rlyA1 PRO 11 HA -0.00 0.13 0.35 -0.51 4.44 4.40 1rlyA1 PRO 11 HB2 -0.00 0.09 0.23 -0.04 2.28 2.55 1rlyA1 PRO 11 HB3 -0.00 0.02 0.07 -0.04 2.02 2.07 1rlyA1 PRO 11 HG2 -0.00 0.04 0.07 -0.04 2.03 2.09 1rlyA1 PRO 11 HG3 -0.00 0.04 0.06 -0.04 2.03 2.09 1rlyA1 PRO 11 HD2 -0.00 0.02 0.13 -0.04 3.68 3.79 1rlyA1 PRO 11 HD3 -0.00 0.01 0.03 -0.04 3.65 3.65 1rlyA1 ARG 12 H -0.01 0.61 0.19 -0.55 8.46 8.70 1rlyA1 ARG 12 HA -0.01 0.04 0.33 -0.75 4.34 3.95 1rlyA1 ARG 12 HB2 -0.01 0.09 0.07 -0.04 1.90 2.01 1rlyA1 ARG 12 HB3 -0.01 -0.18 0.17 -0.04 1.80 1.73 1rlyA1 ARG 12 HG2 -0.01 -0.04 -0.12 -0.04 1.67 1.47 1rlyA1 ARG 12 HG3 -0.01 0.04 0.03 -0.04 1.67 1.69 1rlyA1 ARG 12 HD2 -0.01 0.01 -0.03 -0.04 3.22 3.15 1rlyA1 ARG 12 HD3 -0.00 -0.06 -0.04 -0.04 3.22 3.08 1rlyA1 VAL 13 H -0.02 0.01 0.10 -0.55 8.24 7.77 1rlyA1 VAL 13 HA -0.01 0.25 0.89 -0.75 4.13 4.50 1rlyA1 VAL 13 HB -0.02 -0.09 0.11 -0.04 2.12 2.08 1rlyA1 VAL 13 HG13 -0.01 0.00 -0.06 -0.04 0.97 0.86 1rlyA1 VAL 13 HG23 -0.01 0.06 -0.24 -0.04 0.95 0.73 1rlyA1 THR 14 H -0.03 0.16 0.20 -0.55 8.28 8.06 1rlyA1 THR 14 HA -0.06 -0.04 0.31 -0.75 4.39 3.85 1rlyA1 THR 14 HB -0.07 -0.12 0.09 -0.04 4.32 4.18 1rlyA1 THR 14 HG23 -0.04 -0.02 0.01 -0.04 1.22 1.14 1rlyA1 CYS 15 H -0.16 0.58 0.10 -0.55 8.50 8.47 1rlyA1 CYS 15 HA -0.14 0.10 0.57 -0.75 4.58 4.36 1rlyA1 CYS 15 HB2 -0.59 0.41 0.20 -0.04 2.97 2.95 1rlyA1 CYS 15 HB3 -0.67 -0.42 0.06 -0.04 2.97 1.90 1rlyA1 PRO 16 HA -0.00 0.13 0.32 -0.51 4.44 4.37 1rlyA1 PRO 16 HB2 0.01 0.06 -0.02 -0.04 2.28 2.29 1rlyA1 PRO 16 HB3 -0.00 0.06 0.10 -0.04 2.02 2.14 1rlyA1 PRO 16 HG2 0.02 -0.04 0.10 -0.04 2.03 2.07 1rlyA1 PRO 16 HG3 -0.01 0.08 0.08 -0.04 2.03 2.14 1rlyA1 PRO 16 HD2 -0.05 -0.01 0.25 -0.04 3.68 3.83 1rlyA1 PRO 16 HD3 -0.04 0.26 0.24 -0.04 3.65 4.07 1rlyA1 ASN 17 H 0.09 0.01 -0.21 -0.55 8.53 7.86 1rlyA1 ASN 17 HA 0.08 0.19 0.61 -0.75 4.76 4.89 1rlyA1 ASN 17 HB2 0.15 -0.07 0.09 -0.04 2.88 3.01 1rlyA1 ASN 17 HB3 0.23 -0.01 -0.05 -0.04 2.79 2.92 1rlyA1 ASN 17 HD21 0.03 -0.04 0.01 -0.04 7.03 6.99 1rlyA1 ASN 17 HD22 -0.00 0.04 0.01 -0.04 7.74 7.74 1rlyA1 HIS 18 H 0.13 -0.12 -0.43 -0.55 8.41 7.44 1rlyA1 HIS 18 HA -0.01 0.29 0.87 -0.75 4.63 5.02 1rlyA1 HIS 18 HB2 -0.01 -0.28 0.21 -0.04 3.26 3.14 1rlyA1 HIS 18 HB3 -0.01 0.14 0.05 -0.04 3.20 3.34 1rlyA1 HIS 18 HD2 -0.01 -0.29 -0.14 -0.04 6.97 6.48 1rlyA1 HIS 18 HE1 -0.02 -0.42 0.04 -0.04 7.75 7.30 1rlyA1 PRO 19 HA -0.04 0.02 0.22 -0.51 4.44 4.14 1rlyA1 PRO 19 HB2 -0.00 0.03 -0.07 -0.04 2.28 2.19 1rlyA1 PRO 19 HB3 -0.01 0.03 -0.00 -0.04 2.02 2.00 1rlyA1 PRO 19 HG2 0.02 -0.02 -0.01 -0.04 2.03 1.98 1rlyA1 PRO 19 HG3 0.01 0.06 -0.00 -0.04 2.03 2.05 1rlyA1 PRO 19 HD2 0.05 0.09 0.08 -0.04 3.68 3.87 1rlyA1 PRO 19 HD3 0.03 0.26 -0.20 -0.04 3.65 3.70 1rlyA1 ASP 20 H 0.03 -0.07 -0.75 -0.55 8.40 7.06 1rlyA1 ASP 20 HA 0.00 0.16 0.55 -0.75 4.63 4.59 1rlyA1 ASP 20 HB2 0.05 -0.08 0.07 -0.04 2.71 2.71 1rlyA1 ASP 20 HB3 0.03 0.02 -0.06 -0.04 2.70 2.64 1rlyA1 ALA 21 H 0.05 -0.04 -0.01 -0.55 8.40 7.85 1rlyA1 ALA 21 HA 0.01 0.04 0.47 -0.75 4.34 4.10 1rlyA1 ALA 21 HB3 0.10 -0.03 0.07 -0.04 1.41 1.51 1rlyA1 ILE 22 H -0.02 0.13 0.22 -0.55 8.25 8.03 1rlyA1 ILE 22 HA -0.06 0.05 0.66 -0.75 4.18 4.07 1rlyA1 ILE 22 HB -0.01 -0.03 0.10 -0.04 1.89 1.90 1rlyA1 ILE 22 HG12 -0.01 -0.07 0.18 -0.04 1.49 1.55 1rlyA1 ILE 22 HG13 -0.01 -0.02 0.07 -0.04 1.21 1.21 1rlyA1 ILE 22 HG23 -0.02 0.05 -0.04 -0.04 0.93 0.87 1rlyA1 ILE 22 HD13 -0.02 0.00 -0.07 -0.04 0.88 0.75 1rlyA1 LEU 23 H -0.07 0.08 0.07 -0.55 8.37 7.90 1rlyA1 LEU 23 HA -0.04 0.01 0.16 -0.75 4.35 3.72 1rlyA1 LEU 23 HB2 -0.04 -0.03 -0.04 -0.04 1.64 1.48 1rlyA1 LEU 23 HB3 -0.02 0.01 -0.36 -0.04 1.64 1.22 1rlyA1 LEU 23 HG -0.06 -0.10 -0.28 -0.04 1.64 1.16 1rlyA1 LEU 23 HD13 -0.12 -0.00 -0.14 -0.04 0.93 0.62 1rlyA1 LEU 23 HD23 -0.03 0.06 -0.11 -0.04 0.89 0.77 1rlyA1 VAL 24 H 0.00 0.85 0.25 -0.55 8.24 8.79 1rlyA1 VAL 24 HA 0.01 0.16 0.82 -0.75 4.13 4.37 1rlyA1 VAL 24 HB 0.03 -0.02 0.12 -0.04 2.12 2.21 1rlyA1 VAL 24 HG13 0.02 0.04 0.07 -0.04 0.97 1.06 1rlyA1 VAL 24 HG23 0.01 0.01 0.06 -0.04 0.95 1.00 1rlyA1 GLU 25 H 0.02 0.14 0.16 -0.55 8.60 8.37 1rlyA1 GLU 25 HA 0.02 -0.01 0.43 -0.75 4.29 3.97 1rlyA1 GLU 25 HB2 0.01 -0.00 0.15 -0.04 2.09 2.21 1rlyA1 GLU 25 HB3 0.02 0.03 -0.05 -0.04 1.99 1.95 1rlyA1 GLU 25 HG2 0.01 -0.02 -0.01 -0.04 2.34 2.27 1rlyA1 GLU 25 HG3 0.01 0.04 0.03 -0.04 2.34 2.38 1rlyA1 ASP 26 H 0.03 0.01 -0.01 -0.55 8.40 7.89 1rlyA1 ASP 26 HA 0.04 0.28 0.03 -0.75 4.63 4.23 1rlyA1 ASP 26 HB2 0.02 0.03 -0.05 -0.04 2.71 2.67 1rlyA1 ASP 26 HB3 0.02 0.13 -0.07 -0.04 2.70 2.74 1rlyA1 TYR 27 H 0.15 0.17 -0.28 -0.55 8.29 7.78 1rlyA1 TYR 27 HA 0.01 0.11 0.33 -0.75 4.56 4.24 1rlyA1 TYR 27 HB2 0.01 0.04 -0.20 -0.04 3.06 2.86 1rlyA1 TYR 27 HB3 0.00 -0.22 0.01 -0.04 2.98 2.73 1rlyA1 TYR 27 HD2 0.01 -0.05 -0.14 -0.04 7.15 6.92 1rlyA1 TYR 27 HE2 0.01 -0.00 -0.09 -0.04 6.85 6.72 1rlyA1 ARG 28 H 0.07 0.34 0.27 -0.55 8.46 8.58 1rlyA1 ARG 28 HA -0.06 0.04 0.32 -0.75 4.34 3.89 1rlyA1 ARG 28 HB2 -0.62 0.02 -0.43 -0.04 1.90 0.82 1rlyA1 ARG 28 HB3 -0.24 0.02 0.20 -0.04 1.80 1.73 1rlyA1 ARG 28 HG2 0.07 -0.02 0.01 -0.04 1.67 1.69 1rlyA1 ARG 28 HG3 0.01 0.00 -0.02 -0.04 1.67 1.62 1rlyA1 ARG 28 HD2 -0.01 0.01 0.06 -0.04 3.22 3.24 1rlyA1 ARG 28 HD3 0.01 -0.01 0.02 -0.04 3.22 3.19 1rlyA1 ALA 29 H -0.05 0.10 -0.66 -0.55 8.40 7.25 1rlyA1 ALA 29 HA -0.04 -0.00 0.16 -0.75 4.34 3.71 1rlyA1 ALA 29 HB3 -0.07 0.00 0.14 -0.04 1.41 1.43 1rlyA1 GLY 30 H -0.02 -0.19 -0.57 -0.55 8.43 7.10 1rlyA1 GLY 30 HA2 -0.00 0.25 0.74 -0.51 4.01 4.49 1rlyA1 GLY 30 HA3 0.03 0.03 0.28 -0.51 4.01 3.84 1rlyA1 ASP 31 H 0.13 0.18 -0.00 -0.55 8.40 8.16 1rlyA1 ASP 31 HA 0.04 0.21 0.71 -0.75 4.63 4.84 1rlyA1 ASP 31 HB2 0.05 -0.13 -0.19 -0.04 2.71 2.40 1rlyA1 ASP 31 HB3 0.03 0.10 -0.40 -0.04 2.70 2.39 1rlyA1 MET 32 H 0.03 0.67 0.29 -0.55 8.47 8.91 1rlyA1 MET 32 HA 0.03 0.47 0.78 -0.75 4.52 5.04 1rlyA1 MET 32 HB2 0.00 -0.05 0.29 -0.04 2.15 2.36 1rlyA1 MET 32 HB3 -0.00 -0.02 -0.10 -0.04 2.03 1.87 1rlyA1 MET 32 HG2 0.01 0.04 -0.18 -0.04 2.63 2.45 1rlyA1 MET 32 HG3 0.01 -0.01 0.04 -0.04 2.56 2.56 1rlyA1 MET 32 HE3 -0.02 0.03 -0.13 -0.04 2.10 1.94 1rlyA1 ILE 33 H 0.05 0.72 0.14 -0.55 8.25 8.60 1rlyA1 ILE 33 HA -0.06 0.46 0.61 -0.75 4.18 4.44 1rlyA1 ILE 33 HB 0.16 -0.09 -0.12 -0.04 1.89 1.81 1rlyA1 ILE 33 HG12 -0.49 0.15 -0.22 -0.04 1.49 0.88 1rlyA1 ILE 33 HG13 0.02 -0.04 -0.14 -0.04 1.21 1.02 1rlyA1 ILE 33 HG23 0.07 -0.01 -0.05 -0.04 0.93 0.90 1rlyA1 ILE 33 HD13 -0.10 -0.03 -0.36 -0.04 0.88 0.35 1rlyA1 CYS 34 H -0.05 0.58 0.04 -0.55 8.50 8.53 1rlyA1 CYS 34 HA -0.04 0.20 0.54 -0.75 4.58 4.53 1rlyA1 CYS 34 HB2 -0.06 0.19 0.12 -0.04 2.97 3.18 1rlyA1 CYS 34 HB3 0.05 -0.37 0.29 -0.04 2.97 2.89 1rlyA1 PRO 35 HA 0.03 0.10 0.21 -0.51 4.44 4.27 1rlyA1 PRO 35 HB2 0.05 0.03 -0.05 -0.04 2.28 2.26 1rlyA1 PRO 35 HB3 0.03 0.06 0.11 -0.04 2.02 2.18 1rlyA1 PRO 35 HG2 0.04 -0.07 -0.01 -0.04 2.03 1.95 1rlyA1 PRO 35 HG3 0.02 0.12 0.08 -0.04 2.03 2.21 1rlyA1 PRO 35 HD2 -0.01 0.01 0.05 -0.04 3.68 3.69 1rlyA1 PRO 35 HD3 0.01 0.33 0.33 -0.04 3.65 4.28 1rlyA1 GLU 36 H 0.31 -0.13 -0.80 -0.55 8.60 7.44 1rlyA1 GLU 36 HA -0.01 0.29 0.91 -0.75 4.29 4.72 1rlyA1 GLU 36 HB2 0.00 -0.12 0.07 -0.04 2.09 2.01 1rlyA1 GLU 36 HB3 -0.56 0.05 -0.02 -0.04 1.99 1.42 1rlyA1 GLU 36 HG2 0.20 -0.05 -0.05 -0.04 2.34 2.40 1rlyA1 GLU 36 HG3 -0.10 0.03 -0.02 -0.04 2.34 2.22 1rlyA1 CYS 37 H 0.29 -0.06 0.12 -0.55 8.50 8.30 1rlyA1 CYS 37 HA -0.03 0.32 0.89 -0.75 4.58 5.00 1rlyA1 CYS 37 HB2 0.02 0.06 0.12 -0.04 2.97 3.13 1rlyA1 CYS 37 HB3 0.01 0.04 0.06 -0.04 2.97 3.04 1rlyA1 GLY 38 H 0.07 0.28 0.10 -0.55 8.43 8.32 1rlyA1 GLY 38 HA2 -0.06 0.06 0.06 -0.51 4.01 3.57 1rlyA1 GLY 38 HA3 -0.10 0.07 0.21 -0.51 4.01 3.69 1rlyA1 LEU 39 H -0.02 -0.10 -0.29 -0.55 8.37 7.41 1rlyA1 LEU 39 HA -0.09 0.14 0.41 -0.75 4.35 4.05 1rlyA1 LEU 39 HB2 -0.02 0.08 0.06 -0.04 1.64 1.72 1rlyA1 LEU 39 HB3 -0.00 -0.06 0.06 -0.04 1.64 1.59 1rlyA1 LEU 39 HG -0.04 -0.05 -0.08 -0.04 1.64 1.42 1rlyA1 LEU 39 HD13 -0.02 0.01 -0.29 -0.04 0.93 0.59 1rlyA1 LEU 39 HD23 -0.02 -0.02 0.05 -0.04 0.89 0.86 1rlyA1 VAL 40 H -0.07 0.16 0.19 -0.55 8.24 7.98 1rlyA1 VAL 40 HA -0.02 0.49 0.84 -0.75 4.13 4.69 1rlyA1 VAL 40 HB 0.04 0.02 0.10 -0.04 2.12 2.23 1rlyA1 VAL 40 HG13 0.16 -0.00 -0.17 -0.04 0.97 0.92 1rlyA1 VAL 40 HG23 -0.20 0.02 -0.10 -0.04 0.95 0.63 1rlyA1 VAL 41 H 0.01 0.34 0.30 -0.55 8.24 8.34 1rlyA1 VAL 41 HA 0.01 0.21 1.00 -0.75 4.13 4.59 1rlyA1 VAL 41 HB -0.01 -0.00 0.11 -0.04 2.12 2.18 1rlyA1 VAL 41 HG13 -0.00 -0.01 -0.07 -0.04 0.97 0.84 1rlyA1 VAL 41 HG23 -0.01 0.04 -0.18 -0.04 0.95 0.76 1rlyA1 GLY 42 H 0.01 0.22 0.17 -0.55 8.43 8.28 1rlyA1 GLY 42 HA2 0.01 -0.02 0.35 -0.51 4.01 3.84 1rlyA1 GLY 42 HA3 0.02 0.20 0.91 -0.51 4.01 4.62 1rlyA1 ASP 43 H 0.01 0.04 0.06 -0.55 8.40 7.96 1rlyA1 ASP 43 HA 0.01 0.13 0.35 -0.75 4.63 4.37 1rlyA1 ASP 43 HB2 0.01 -0.13 -0.36 -0.04 2.71 2.19 1rlyA1 ASP 43 HB3 0.01 0.02 -0.06 -0.04 2.70 2.62 1rlyA1 ARG 44 H 0.01 -0.00 0.11 -0.55 8.46 8.02 1rlyA1 ARG 44 HA 0.00 0.17 0.47 -0.75 4.34 4.23 1rlyA1 ARG 44 HB2 0.00 0.03 0.19 -0.04 1.90 2.09 1rlyA1 ARG 44 HB3 0.00 -0.30 0.29 -0.04 1.80 1.75 1rlyA1 ARG 44 HG2 0.00 0.08 0.07 -0.04 1.67 1.78 1rlyA1 ARG 44 HG3 0.00 0.06 0.06 -0.04 1.67 1.75 1rlyA1 ARG 44 HD2 -0.00 0.07 0.03 -0.04 3.22 3.28 1rlyA1 ARG 44 HD3 -0.00 -0.16 0.08 -0.04 3.22 3.10 1rlyA1 VAL 45 H 0.00 0.08 0.13 -0.55 8.24 7.91 1rlyA1 VAL 45 HA 0.00 -0.05 0.35 -0.75 4.13 3.67 1rlyA1 VAL 45 HB 0.00 0.38 0.20 -0.04 2.12 2.67 1rlyA1 VAL 45 HG13 0.00 -0.01 0.11 -0.04 0.97 1.03 1rlyA1 VAL 45 HG23 0.01 -0.07 -0.35 -0.04 0.95 0.50 1rlyA1 ILE 46 H 0.00 -0.13 -0.66 -0.55 8.25 6.91 1rlyA1 ILE 46 HA -0.00 0.03 0.25 -0.75 4.18 3.71 1rlyA1 ILE 46 HB -0.01 -0.02 0.10 -0.04 1.89 1.92 1rlyA1 ILE 46 HG12 -0.00 -0.12 -0.44 -0.04 1.49 0.90 1rlyA1 ILE 46 HG13 -0.00 0.16 -0.17 -0.04 1.21 1.16 1rlyA1 ILE 46 HG23 -0.00 -0.04 -0.04 -0.04 0.93 0.80 1rlyA1 ILE 46 HD13 -0.01 0.00 -0.05 -0.04 0.88 0.78 1rlyA1 ASP 47 H -0.00 0.13 0.09 -0.55 8.40 8.07 1rlyA1 ASP 47 HA 0.00 0.19 0.98 -0.75 4.63 5.05 1rlyA1 ASP 47 HB2 -0.00 -0.01 0.15 -0.04 2.71 2.80 1rlyA1 ASP 47 HB3 0.00 0.06 0.01 -0.04 2.70 2.72 1rlyA1 VAL 48 H 0.00 0.15 0.13 -0.55 8.24 7.98 1rlyA1 VAL 48 HA -0.01 0.22 0.94 -0.75 4.13 4.52 1rlyA1 VAL 48 HB -0.01 0.01 0.08 -0.04 2.12 2.15 1rlyA1 VAL 48 HG13 -0.01 0.04 -0.15 -0.04 0.97 0.81 1rlyA1 VAL 48 HG23 0.00 0.00 0.01 -0.04 0.95 0.93 1rlyA1 GLY 49 H 0.01 0.00 0.13 -0.55 8.43 8.02 1rlyA1 GLY 49 HA2 0.02 0.04 0.36 -0.51 4.01 3.92 1rlyA1 GLY 49 HA3 0.02 0.06 0.38 -0.51 4.01 3.95 1rlyA1 SER 50 H 0.03 0.16 0.32 -0.55 8.46 8.42 1rlyA1 SER 50 HA 0.04 0.05 0.30 -0.75 4.49 4.13 1rlyA1 SER 50 HB2 0.02 0.19 0.18 -0.04 3.95 4.30 1rlyA1 SER 50 HB3 0.02 -0.02 -0.37 -0.04 3.93 3.51 1rlyA1 GLU 51 H 0.02 0.41 0.21 -0.55 8.60 8.69 1rlyA1 GLU 51 HA 0.03 0.03 0.50 -0.75 4.29 4.10 1rlyA1 GLU 51 HB2 -0.05 0.07 0.21 -0.04 2.09 2.28 1rlyA1 GLU 51 HB3 -0.07 -0.03 0.23 -0.04 1.99 2.08 1rlyA1 GLU 51 HG2 -0.20 -0.00 0.06 -0.04 2.34 2.16 1rlyA1 GLU 51 HG3 -0.18 0.02 0.06 -0.04 2.34 2.20 1rlyA1 TRP 52 H 0.35 0.21 0.26 -0.55 7.97 8.24 1rlyA1 TRP 52 HA -0.02 0.02 0.35 -0.75 4.62 4.22 1rlyA1 TRP 52 HB2 -0.01 0.11 -0.13 -0.04 3.23 3.16 1rlyA1 TRP 52 HB3 -0.02 -0.02 0.04 -0.04 3.23 3.19 1rlyA1 TRP 52 HD1 -0.01 0.02 0.10 -0.04 7.22 7.29 1rlyA1 TRP 52 HE1 -0.01 0.00 0.00 -0.04 10.20 10.16 1rlyA1 TRP 52 HE3 -0.01 -0.00 -0.02 -0.04 7.59 7.52 1rlyA1 TRP 52 HZ2 -0.01 -0.00 -0.01 -0.04 7.44 7.38 1rlyA1 TRP 52 HZ3 -0.01 0.00 -0.01 -0.04 7.13 7.07 1rlyA1 TRP 52 HH2 -0.01 0.00 -0.01 -0.04 7.19 7.13 1rlyA1 ARG 53 H 0.28 0.22 0.36 -0.55 8.46 8.78 1rlyA1 ARG 53 HA 0.12 -0.03 0.40 -0.75 4.34 4.07 1rlyA1 ARG 53 HB2 0.09 -0.05 -0.43 -0.04 1.90 1.47 1rlyA1 ARG 53 HB3 0.08 0.08 0.12 -0.04 1.80 2.04 1rlyA1 ARG 53 HG2 0.07 -0.00 0.01 -0.04 1.67 1.71 1rlyA1 ARG 53 HG3 0.06 -0.06 -0.05 -0.04 1.67 1.58 1rlyA1 ARG 53 HD2 0.08 -0.01 -0.09 -0.04 3.22 3.16 1rlyA1 ARG 53 HD3 0.09 0.05 -0.24 -0.04 3.22 3.09 1rlyA1 THR 54 H 0.10 0.18 0.12 -0.55 8.28 8.13 1rlyA1 THR 54 HA -0.00 0.14 0.50 -0.75 4.39 4.27 1rlyA1 THR 54 HB -0.18 -0.06 -0.22 -0.04 4.32 3.82 1rlyA1 THR 54 HG23 -0.43 0.04 0.04 -0.04 1.22 0.83 1rlyA1 PHE 55 H -0.72 0.23 0.07 -0.55 8.34 7.36 1rlyA1 PHE 55 HA 0.01 0.14 0.97 -0.75 4.62 4.98 1rlyA1 PHE 55 HB2 0.00 0.01 0.10 -0.04 3.15 3.22 1rlyA1 PHE 55 HB3 0.01 0.01 0.01 -0.04 3.06 3.04 1rlyA1 PHE 55 HD2 -0.00 -0.01 0.06 -0.04 7.28 7.29 1rlyA1 PHE 55 HE2 -0.01 0.00 0.03 -0.04 7.38 7.37 1rlyA1 PHE 55 HZ -0.01 -0.01 0.03 -0.04 7.32 7.29 1rlyA1 SER 56 H 0.01 0.13 -0.06 -0.55 8.46 7.99 1rlyA1 SER 56 HA -0.04 -0.01 0.33 -0.75 4.49 4.02 1rlyA1 SER 56 HB2 0.05 0.18 0.02 -0.04 3.95 4.16 1rlyA1 SER 56 HB3 0.00 0.01 0.11 -0.04 3.93 4.02 1rlyA1 ASN 57 H -0.08 0.17 0.14 -0.55 8.53 8.22 1rlyA1 ASN 57 HA -0.16 0.22 0.85 -0.75 4.76 4.93 1rlyA1 ASN 57 HB2 -0.20 -0.03 -0.09 -0.04 2.88 2.52 1rlyA1 ASN 57 HB3 -0.14 0.06 -0.06 -0.04 2.79 2.62 1rlyA1 ASN 57 HD21 -0.22 0.01 -0.00 -0.04 7.03 6.78 1rlyA1 ASN 57 HD22 -0.24 0.26 0.01 -0.04 7.74 7.73 1rlyA1 ASP 58 H -0.09 0.08 0.15 -0.55 8.40 7.99 1rlyA1 ASP 58 HA -0.04 0.19 0.71 -0.75 4.63 4.74 1rlyA1 ASP 58 HB2 -0.05 -0.00 0.10 -0.04 2.71 2.72 1rlyA1 ASP 58 HB3 -0.04 -0.01 -0.02 -0.04 2.70 2.59 1rlyA1 LYS 59 H -0.08 -0.06 -0.03 -0.55 8.42 7.70 1rlyA1 LYS 59 HA -0.04 0.19 0.38 -0.75 4.32 4.09 1rlyA1 LYS 59 HB2 -0.08 -0.04 0.07 -0.04 1.87 1.78 1rlyA1 LYS 59 HB3 -0.06 0.05 0.05 -0.04 1.79 1.78 1rlyA1 LYS 59 HG2 -0.04 0.03 0.01 -0.04 1.46 1.42 1rlyA1 LYS 59 HG3 -0.04 0.02 -0.06 -0.04 1.46 1.33 1rlyA1 LYS 59 HD2 -0.06 0.02 0.01 -0.04 1.69 1.62 1rlyA1 LYS 59 HD3 -0.05 0.03 -0.00 -0.04 1.68 1.62 1rlyA1 LYS 59 HE2 -0.06 0.05 0.00 -0.04 2.99 2.95 1rlyA1 LYS 59 HE3 -0.07 -0.16 0.03 -0.04 2.99 2.75