============================================================================= 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 -0.073 -14.494 1.130 -99.200 -91.000 TYR 26 0.840 8.945 -2.032 -3.252 -99.200 -91.000 TRP 51 1.040 0.129 27.998 7.183 -99.200 -91.000 TRP6 51 1.020 -1.374 29.812 7.064 -99.200 -91.000 PHE 54 1.000 -1.242 24.737 19.288 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rlyA11 ALA 2 HA -0.00 -0.00 0.13 -0.75 4.34 3.71 1rlyA11 ALA 2 HB3 -0.00 -0.02 0.01 -0.04 1.41 1.36 1rlyA11 SER 3 H -0.00 0.15 -0.02 -0.55 8.46 8.04 1rlyA11 SER 3 HA -0.00 0.19 0.93 -0.75 4.49 4.85 1rlyA11 SER 3 HB2 -0.00 -0.00 0.12 -0.04 3.95 4.02 1rlyA11 SER 3 HB3 -0.00 -0.01 0.20 -0.04 3.93 4.08 1rlyA11 THR 4 H -0.00 0.25 -0.16 -0.55 8.28 7.81 1rlyA11 THR 4 HA -0.00 0.18 0.68 -0.75 4.39 4.49 1rlyA11 THR 4 HB -0.00 0.03 -0.01 -0.04 4.32 4.29 1rlyA11 THR 4 HG23 -0.00 0.01 0.08 -0.04 1.22 1.26 1rlyA11 SER 5 H -0.00 0.03 0.03 -0.55 8.46 7.97 1rlyA11 SER 5 HA -0.00 0.17 0.68 -0.75 4.49 4.58 1rlyA11 SER 5 HB2 -0.00 0.03 -0.01 -0.04 3.95 3.93 1rlyA11 SER 5 HB3 -0.00 0.04 0.07 -0.04 3.93 3.99 1rlyA11 ARG 6 H -0.00 -0.11 -0.06 -0.55 8.46 7.74 1rlyA11 ARG 6 HA -0.00 -0.06 0.30 -0.75 4.34 3.82 1rlyA11 ARG 6 HB2 -0.00 0.20 -0.49 -0.04 1.90 1.56 1rlyA11 ARG 6 HB3 -0.00 0.10 0.01 -0.04 1.80 1.87 1rlyA11 ARG 6 HG2 -0.00 -0.05 -0.18 -0.04 1.67 1.39 1rlyA11 ARG 6 HG3 -0.00 0.03 -0.08 -0.04 1.67 1.57 1rlyA11 ARG 6 HD2 -0.00 0.02 -0.01 -0.04 3.22 3.18 1rlyA11 ARG 6 HD3 -0.00 -0.09 0.08 -0.04 3.22 3.16 1rlyA11 LEU 7 H -0.00 0.04 0.08 -0.55 8.37 7.94 1rlyA11 LEU 7 HA -0.00 -0.01 0.36 -0.75 4.35 3.94 1rlyA11 LEU 7 HB2 -0.01 0.01 0.05 -0.04 1.64 1.66 1rlyA11 LEU 7 HB3 -0.01 0.06 -0.01 -0.04 1.64 1.65 1rlyA11 LEU 7 HG -0.00 -0.07 0.05 -0.04 1.64 1.57 1rlyA11 LEU 7 HD13 -0.01 0.01 0.02 -0.04 0.93 0.92 1rlyA11 LEU 7 HD23 -0.00 0.00 0.03 -0.04 0.89 0.88 1rlyA11 ASP 8 H -0.00 0.02 0.14 -0.55 8.40 8.02 1rlyA11 ASP 8 HA -0.01 0.17 0.46 -0.75 4.63 4.51 1rlyA11 ASP 8 HB2 -0.00 -0.02 0.20 -0.04 2.71 2.85 1rlyA11 ASP 8 HB3 -0.01 -0.07 0.14 -0.04 2.70 2.72 1rlyA11 ALA 9 H -0.01 0.03 0.09 -0.55 8.40 7.97 1rlyA11 ALA 9 HA -0.01 0.05 0.59 -0.75 4.34 4.21 1rlyA11 ALA 9 HB3 -0.01 0.02 0.05 -0.04 1.41 1.42 1rlyA11 LEU 10 H -0.01 0.01 0.06 -0.55 8.37 7.88 1rlyA11 LEU 10 HA -0.01 0.03 0.36 -0.75 4.35 3.98 1rlyA11 LEU 10 HB2 -0.01 0.08 -0.56 -0.04 1.64 1.11 1rlyA11 LEU 10 HB3 -0.01 -0.00 -0.05 -0.04 1.64 1.53 1rlyA11 LEU 10 HG -0.01 0.16 0.19 -0.04 1.64 1.94 1rlyA11 LEU 10 HD13 -0.01 -0.02 -0.04 -0.04 0.93 0.82 1rlyA11 LEU 10 HD23 -0.01 -0.02 0.02 -0.04 0.89 0.83 1rlyA11 PRO 11 HA -0.02 0.12 0.58 -0.51 4.44 4.61 1rlyA11 PRO 11 HB2 -0.01 0.06 -0.12 -0.04 2.28 2.17 1rlyA11 PRO 11 HB3 -0.01 0.03 0.02 -0.04 2.02 2.02 1rlyA11 PRO 11 HG2 -0.01 -0.02 0.01 -0.04 2.03 1.96 1rlyA11 PRO 11 HG3 -0.01 0.10 0.02 -0.04 2.03 2.09 1rlyA11 PRO 11 HD2 -0.01 0.02 0.22 -0.04 3.68 3.87 1rlyA11 PRO 11 HD3 -0.01 0.21 0.07 -0.04 3.65 3.88 1rlyA11 ARG 12 H -0.02 0.03 0.01 -0.55 8.46 7.93 1rlyA11 ARG 12 HA -0.02 -0.05 0.37 -0.75 4.34 3.89 1rlyA11 ARG 12 HB2 -0.02 0.16 -0.37 -0.04 1.90 1.62 1rlyA11 ARG 12 HB3 -0.03 0.08 0.08 -0.04 1.80 1.88 1rlyA11 ARG 12 HG2 -0.02 -0.04 0.00 -0.04 1.67 1.58 1rlyA11 ARG 12 HG3 -0.02 -0.02 -0.15 -0.04 1.67 1.44 1rlyA11 ARG 12 HD2 -0.02 0.02 -0.01 -0.04 3.22 3.16 1rlyA11 ARG 12 HD3 -0.02 0.02 -0.02 -0.04 3.22 3.16 1rlyA11 VAL 13 H -0.02 0.03 0.08 -0.55 8.24 7.78 1rlyA11 VAL 13 HA -0.02 0.11 0.53 -0.75 4.13 3.99 1rlyA11 VAL 13 HB -0.01 -0.01 0.03 -0.04 2.12 2.09 1rlyA11 VAL 13 HG13 -0.01 -0.01 -0.02 -0.04 0.97 0.89 1rlyA11 VAL 13 HG23 -0.02 -0.01 -0.03 -0.04 0.95 0.85 1rlyA11 THR 14 H -0.03 0.07 0.09 -0.55 8.28 7.86 1rlyA11 THR 14 HA -0.06 -0.06 0.30 -0.75 4.39 3.82 1rlyA11 THR 14 HB -0.05 0.04 -0.05 -0.04 4.32 4.22 1rlyA11 THR 14 HG23 -0.03 -0.00 -0.21 -0.04 1.22 0.94 1rlyA11 CYS 15 H -0.15 0.24 0.03 -0.55 8.50 8.08 1rlyA11 CYS 15 HA -0.17 0.22 0.66 -0.75 4.58 4.53 1rlyA11 CYS 15 HB2 -0.63 0.44 0.32 -0.04 2.97 3.06 1rlyA11 CYS 15 HB3 -0.87 -0.38 0.19 -0.04 2.97 1.87 1rlyA11 PRO 16 HA -0.02 0.14 0.30 -0.51 4.44 4.35 1rlyA11 PRO 16 HB2 -0.00 0.03 0.02 -0.04 2.28 2.28 1rlyA11 PRO 16 HB3 -0.02 0.07 0.08 -0.04 2.02 2.11 1rlyA11 PRO 16 HG2 -0.00 -0.04 0.04 -0.04 2.03 1.99 1rlyA11 PRO 16 HG3 -0.02 0.09 0.07 -0.04 2.03 2.13 1rlyA11 PRO 16 HD2 -0.09 -0.06 0.24 -0.04 3.68 3.73 1rlyA11 PRO 16 HD3 -0.06 0.37 0.18 -0.04 3.65 4.11 1rlyA11 ASN 17 H -0.00 -0.12 -0.51 -0.55 8.53 7.35 1rlyA11 ASN 17 HA 0.08 0.26 0.85 -0.75 4.76 5.19 1rlyA11 ASN 17 HB2 0.14 -0.06 0.01 -0.04 2.88 2.93 1rlyA11 ASN 17 HB3 0.36 -0.03 -0.03 -0.04 2.79 3.05 1rlyA11 ASN 17 HD21 0.06 -0.00 0.12 -0.04 7.03 7.17 1rlyA11 ASN 17 HD22 0.02 0.01 0.05 -0.04 7.74 7.78 1rlyA11 HIS 18 H -0.06 -0.09 -0.33 -0.55 8.41 7.39 1rlyA11 HIS 18 HA 0.00 0.30 0.81 -0.75 4.63 4.99 1rlyA11 HIS 18 HB2 0.00 -0.37 0.24 -0.04 3.26 3.10 1rlyA11 HIS 18 HB3 0.00 0.17 0.07 -0.04 3.20 3.40 1rlyA11 HIS 18 HD2 0.00 -0.22 -0.39 -0.04 6.97 6.32 1rlyA11 HIS 18 HE1 0.01 -0.35 0.05 -0.04 7.75 7.41 1rlyA11 PRO 19 HA -0.03 0.09 0.29 -0.51 4.44 4.28 1rlyA11 PRO 19 HB2 0.00 0.01 0.16 -0.04 2.28 2.41 1rlyA11 PRO 19 HB3 -0.00 0.08 0.04 -0.04 2.02 2.10 1rlyA11 PRO 19 HG2 0.02 0.01 -0.09 -0.04 2.03 1.93 1rlyA11 PRO 19 HG3 0.02 0.06 -0.02 -0.04 2.03 2.04 1rlyA11 PRO 19 HD2 0.06 0.11 0.03 -0.04 3.68 3.84 1rlyA11 PRO 19 HD3 0.03 0.20 -0.23 -0.04 3.65 3.61 1rlyA11 ASP 20 H 0.02 0.37 -1.35 -0.55 8.40 6.89 1rlyA11 ASP 20 HA 0.01 0.21 0.78 -0.75 4.63 4.87 1rlyA11 ASP 20 HB2 0.05 -0.05 -0.15 -0.04 2.71 2.52 1rlyA11 ASP 20 HB3 0.05 0.01 -0.09 -0.04 2.70 2.62 1rlyA11 ALA 21 H 0.09 0.06 0.07 -0.55 8.40 8.07 1rlyA11 ALA 21 HA 0.05 0.12 0.64 -0.75 4.34 4.39 1rlyA11 ALA 21 HB3 0.28 -0.02 0.12 -0.04 1.41 1.75 1rlyA11 ILE 22 H 0.00 0.36 0.29 -0.55 8.25 8.35 1rlyA11 ILE 22 HA -0.04 -0.08 0.45 -0.75 4.18 3.75 1rlyA11 ILE 22 HB -0.01 0.09 0.05 -0.04 1.89 1.98 1rlyA11 ILE 22 HG12 0.01 -0.10 0.20 -0.04 1.49 1.56 1rlyA11 ILE 22 HG13 0.00 0.01 0.09 -0.04 1.21 1.27 1rlyA11 ILE 22 HG23 -0.01 -0.00 0.01 -0.04 0.93 0.89 1rlyA11 ILE 22 HD13 0.01 0.08 0.15 -0.04 0.88 1.07 1rlyA11 LEU 23 H -0.07 0.07 0.21 -0.55 8.37 8.03 1rlyA11 LEU 23 HA -0.01 0.02 0.44 -0.75 4.35 4.04 1rlyA11 LEU 23 HB2 -0.04 -0.01 -0.02 -0.04 1.64 1.52 1rlyA11 LEU 23 HB3 -0.02 0.06 -0.19 -0.04 1.64 1.45 1rlyA11 LEU 23 HG -0.04 -0.16 -0.27 -0.04 1.64 1.13 1rlyA11 LEU 23 HD13 -0.12 0.04 -0.14 -0.04 0.93 0.66 1rlyA11 LEU 23 HD23 -0.02 -0.02 -0.45 -0.04 0.89 0.35 1rlyA11 VAL 24 H 0.02 0.47 0.40 -0.55 8.24 8.58 1rlyA11 VAL 24 HA 0.01 0.18 0.68 -0.75 4.13 4.25 1rlyA11 VAL 24 HB 0.03 0.00 0.01 -0.04 2.12 2.11 1rlyA11 VAL 24 HG13 0.02 0.02 0.04 -0.04 0.97 1.01 1rlyA11 VAL 24 HG23 0.02 -0.01 0.07 -0.04 0.95 1.00 1rlyA11 GLU 25 H 0.02 0.15 0.10 -0.55 8.60 8.33 1rlyA11 GLU 25 HA 0.03 0.26 1.21 -0.75 4.29 5.04 1rlyA11 GLU 25 HB2 0.01 -0.04 0.09 -0.04 2.09 2.11 1rlyA11 GLU 25 HB3 0.02 -0.05 0.26 -0.04 1.99 2.18 1rlyA11 GLU 25 HG2 0.02 0.19 0.04 -0.04 2.34 2.55 1rlyA11 GLU 25 HG3 0.01 -0.08 0.01 -0.04 2.34 2.24 1rlyA11 ASP 26 H 0.07 0.03 -0.48 -0.55 8.40 7.48 1rlyA11 ASP 26 HA 0.08 -0.18 0.12 -0.75 4.63 3.90 1rlyA11 ASP 26 HB2 0.03 -0.03 -0.35 -0.04 2.71 2.32 1rlyA11 ASP 26 HB3 0.02 0.01 -0.01 -0.04 2.70 2.68 1rlyA11 TYR 27 H 0.30 -0.46 -0.17 -0.55 8.29 7.40 1rlyA11 TYR 27 HA 0.01 0.31 0.59 -0.75 4.56 4.71 1rlyA11 TYR 27 HB2 0.01 0.16 0.18 -0.04 3.06 3.36 1rlyA11 TYR 27 HB3 0.00 0.11 0.04 -0.04 2.98 3.09 1rlyA11 TYR 27 HD2 0.00 -0.09 0.05 -0.04 7.15 7.07 1rlyA11 TYR 27 HE2 0.00 0.07 -0.05 -0.04 6.85 6.83 1rlyA11 ARG 28 H -0.02 0.18 0.08 -0.55 8.46 8.15 1rlyA11 ARG 28 HA -0.19 0.10 0.29 -0.75 4.34 3.79 1rlyA11 ARG 28 HB2 -0.08 -0.04 0.13 -0.04 1.90 1.87 1rlyA11 ARG 28 HB3 -0.33 0.02 -0.07 -0.04 1.80 1.38 1rlyA11 ARG 28 HG2 -0.04 0.02 0.07 -0.04 1.67 1.68 1rlyA11 ARG 28 HG3 0.00 0.00 0.04 -0.04 1.67 1.67 1rlyA11 ARG 28 HD2 -0.10 0.04 0.10 -0.04 3.22 3.22 1rlyA11 ARG 28 HD3 -0.04 0.00 0.03 -0.04 3.22 3.17 1rlyA11 ALA 29 H -2.01 -0.22 -0.80 -0.55 8.40 4.83 1rlyA11 ALA 29 HA -0.25 0.27 0.92 -0.75 4.34 4.52 1rlyA11 ALA 29 HB3 -0.16 -0.05 -0.01 -0.04 1.41 1.15 1rlyA11 GLY 30 H 0.14 0.06 -0.07 -0.55 8.43 8.02 1rlyA11 GLY 30 HA2 0.04 0.19 0.52 -0.51 4.01 4.26 1rlyA11 GLY 30 HA3 0.05 0.09 0.33 -0.51 4.01 3.97 1rlyA11 ASP 31 H 0.36 -0.34 -0.04 -0.55 8.40 7.83 1rlyA11 ASP 31 HA 0.08 0.26 0.72 -0.75 4.63 4.93 1rlyA11 ASP 31 HB2 -0.08 -0.12 0.03 -0.04 2.71 2.50 1rlyA11 ASP 31 HB3 -0.06 0.22 -0.27 -0.04 2.70 2.55 1rlyA11 MET 32 H -0.02 -0.01 0.18 -0.55 8.47 8.08 1rlyA11 MET 32 HA 0.05 0.28 1.06 -0.75 4.52 5.15 1rlyA11 MET 32 HB2 -0.03 -0.04 0.22 -0.04 2.15 2.25 1rlyA11 MET 32 HB3 -0.01 -0.04 -0.06 -0.04 2.03 1.88 1rlyA11 MET 32 HG2 0.01 0.11 -0.07 -0.04 2.63 2.64 1rlyA11 MET 32 HG3 -0.00 -0.01 -0.23 -0.04 2.56 2.28 1rlyA11 MET 32 HE3 -0.01 -0.02 -0.12 -0.04 2.10 1.91 1rlyA11 ILE 33 H 0.03 0.66 0.13 -0.55 8.25 8.52 1rlyA11 ILE 33 HA 0.05 0.44 0.54 -0.75 4.18 4.46 1rlyA11 ILE 33 HB 0.11 -0.04 -0.43 -0.04 1.89 1.49 1rlyA11 ILE 33 HG12 0.10 0.20 0.08 -0.04 1.49 1.83 1rlyA11 ILE 33 HG13 0.07 -0.01 -0.06 -0.04 1.21 1.17 1rlyA11 ILE 33 HG23 0.05 -0.01 -0.16 -0.04 0.93 0.76 1rlyA11 ILE 33 HD13 0.06 -0.09 -0.28 -0.04 0.88 0.52 1rlyA11 CYS 34 H 0.05 0.26 -0.07 -0.55 8.50 8.19 1rlyA11 CYS 34 HA 0.03 0.29 0.89 -0.75 4.58 5.03 1rlyA11 CYS 34 HB2 -0.01 0.15 0.06 -0.04 2.97 3.13 1rlyA11 CYS 34 HB3 0.13 -0.50 0.40 -0.04 2.97 2.96 1rlyA11 PRO 35 HA 0.05 0.13 0.18 -0.51 4.44 4.29 1rlyA11 PRO 35 HB2 0.04 0.05 0.03 -0.04 2.28 2.36 1rlyA11 PRO 35 HB3 0.04 0.06 0.07 -0.04 2.02 2.15 1rlyA11 PRO 35 HG2 0.07 -0.01 -0.05 -0.04 2.03 2.00 1rlyA11 PRO 35 HG3 0.04 0.10 0.01 -0.04 2.03 2.14 1rlyA11 PRO 35 HD2 0.05 0.07 0.14 -0.04 3.68 3.90 1rlyA11 PRO 35 HD3 0.04 0.22 0.05 -0.04 3.65 3.92 1rlyA11 GLU 36 H 0.28 -0.18 -1.20 -0.55 8.60 6.95 1rlyA11 GLU 36 HA -0.07 0.30 0.96 -0.75 4.29 4.73 1rlyA11 GLU 36 HB2 -0.72 -0.13 0.08 -0.04 2.09 1.28 1rlyA11 GLU 36 HB3 -0.76 0.06 -0.00 -0.04 1.99 1.24 1rlyA11 GLU 36 HG2 -0.01 0.07 -0.26 -0.04 2.34 2.10 1rlyA11 GLU 36 HG3 0.06 -0.07 -0.04 -0.04 2.34 2.25 1rlyA11 CYS 37 H 0.25 -0.15 0.17 -0.55 8.50 8.22 1rlyA11 CYS 37 HA -0.02 0.29 0.87 -0.75 4.58 4.97 1rlyA11 CYS 37 HB2 0.06 0.07 0.04 -0.04 2.97 3.10 1rlyA11 CYS 37 HB3 0.07 0.04 0.06 -0.04 2.97 3.09 1rlyA11 GLY 38 H 0.15 -0.26 0.30 -0.55 8.43 8.07 1rlyA11 GLY 38 HA2 0.07 -0.00 0.29 -0.51 4.01 3.85 1rlyA11 GLY 38 HA3 0.05 0.13 0.51 -0.51 4.01 4.19 1rlyA11 LEU 39 H 0.07 -0.14 0.13 -0.55 8.37 7.88 1rlyA11 LEU 39 HA 0.03 0.19 0.46 -0.75 4.35 4.26 1rlyA11 LEU 39 HB2 -0.00 0.06 0.23 -0.04 1.64 1.89 1rlyA11 LEU 39 HB3 0.03 -0.02 0.12 -0.04 1.64 1.73 1rlyA11 LEU 39 HG -0.00 -0.15 -0.24 -0.04 1.64 1.21 1rlyA11 LEU 39 HD13 -0.03 -0.00 -0.01 -0.04 0.93 0.84 1rlyA11 LEU 39 HD23 -0.01 -0.01 0.06 -0.04 0.89 0.89 1rlyA11 VAL 40 H -0.03 0.31 0.24 -0.55 8.24 8.21 1rlyA11 VAL 40 HA -0.02 0.56 0.69 -0.75 4.13 4.60 1rlyA11 VAL 40 HB -0.18 -0.03 0.00 -0.04 2.12 1.88 1rlyA11 VAL 40 HG13 -0.79 0.02 0.10 -0.04 0.97 0.26 1rlyA11 VAL 40 HG23 0.10 -0.02 -0.21 -0.04 0.95 0.78 1rlyA11 VAL 41 H -0.15 0.06 0.19 -0.55 8.24 7.79 1rlyA11 VAL 41 HA -0.10 0.06 0.58 -0.75 4.13 3.92 1rlyA11 VAL 41 HB -0.04 -0.08 -0.07 -0.04 2.12 1.89 1rlyA11 VAL 41 HG13 -0.04 0.03 -0.03 -0.04 0.97 0.89 1rlyA11 VAL 41 HG23 -0.05 0.11 0.01 -0.04 0.95 0.99 1rlyA11 GLY 42 H -0.09 0.19 0.16 -0.55 8.43 8.15 1rlyA11 GLY 42 HA2 -0.03 0.07 0.33 -0.51 4.01 3.87 1rlyA11 GLY 42 HA3 -0.03 0.21 0.97 -0.51 4.01 4.65 1rlyA11 ASP 43 H -0.01 0.16 0.02 -0.55 8.40 8.03 1rlyA11 ASP 43 HA 0.01 0.06 0.44 -0.75 4.63 4.39 1rlyA11 ASP 43 HB2 -0.03 0.06 -0.36 -0.04 2.71 2.34 1rlyA11 ASP 43 HB3 -0.01 -0.03 0.09 -0.04 2.70 2.71 1rlyA11 ARG 44 H -0.00 0.25 0.19 -0.55 8.46 8.34 1rlyA11 ARG 44 HA 0.01 0.15 0.75 -0.75 4.34 4.50 1rlyA11 ARG 44 HB2 0.00 0.06 -0.12 -0.04 1.90 1.80 1rlyA11 ARG 44 HB3 0.01 0.04 0.05 -0.04 1.80 1.86 1rlyA11 ARG 44 HG2 0.01 0.04 -0.12 -0.04 1.67 1.56 1rlyA11 ARG 44 HG3 0.01 -0.17 -0.53 -0.04 1.67 0.94 1rlyA11 ARG 44 HD2 -0.00 0.04 -0.01 -0.04 3.22 3.21 1rlyA11 ARG 44 HD3 -0.00 0.03 -0.05 -0.04 3.22 3.16 1rlyA11 VAL 45 H 0.01 0.12 0.08 -0.55 8.24 7.90 1rlyA11 VAL 45 HA -0.00 0.23 0.99 -0.75 4.13 4.59 1rlyA11 VAL 45 HB 0.00 -0.06 0.24 -0.04 2.12 2.26 1rlyA11 VAL 45 HG13 0.00 0.02 -0.07 -0.04 0.97 0.88 1rlyA11 VAL 45 HG23 0.00 0.02 -0.16 -0.04 0.95 0.78 1rlyA11 ILE 46 H 0.00 0.25 0.22 -0.55 8.25 8.17 1rlyA11 ILE 46 HA -0.00 0.08 0.38 -0.75 4.18 3.88 1rlyA11 ILE 46 HB -0.00 0.28 -0.15 -0.04 1.89 1.97 1rlyA11 ILE 46 HG12 -0.01 -0.06 -0.07 -0.04 1.49 1.31 1rlyA11 ILE 46 HG13 -0.01 -0.06 0.12 -0.04 1.21 1.23 1rlyA11 ILE 46 HG23 -0.00 -0.02 -0.17 -0.04 0.93 0.70 1rlyA11 ILE 46 HD13 -0.01 0.02 0.00 -0.04 0.88 0.86 1rlyA11 ASP 47 H -0.00 0.20 0.02 -0.55 8.40 8.06 1rlyA11 ASP 47 HA 0.00 0.09 0.57 -0.75 4.63 4.54 1rlyA11 ASP 47 HB2 0.00 0.03 -0.03 -0.04 2.71 2.67 1rlyA11 ASP 47 HB3 0.00 0.13 -0.04 -0.04 2.70 2.76 1rlyA11 VAL 48 H -0.00 0.18 0.05 -0.55 8.24 7.92 1rlyA11 VAL 48 HA -0.02 0.09 0.57 -0.75 4.13 4.02 1rlyA11 VAL 48 HB -0.01 0.01 0.17 -0.04 2.12 2.24 1rlyA11 VAL 48 HG13 -0.03 -0.01 -0.10 -0.04 0.97 0.80 1rlyA11 VAL 48 HG23 -0.01 0.02 -0.00 -0.04 0.95 0.91 1rlyA11 GLY 49 H -0.03 0.27 0.15 -0.55 8.43 8.28 1rlyA11 GLY 49 HA2 -0.02 0.15 0.89 -0.51 4.01 4.52 1rlyA11 GLY 49 HA3 -0.02 0.08 0.37 -0.51 4.01 3.93 1rlyA11 SER 50 H -0.07 0.16 -0.13 -0.55 8.46 7.87 1rlyA11 SER 50 HA -0.22 0.11 0.41 -0.75 4.49 4.05 1rlyA11 SER 50 HB2 -0.10 0.06 -0.38 -0.04 3.95 3.49 1rlyA11 SER 50 HB3 -0.12 -0.00 0.03 -0.04 3.93 3.80 1rlyA11 GLU 51 H -0.09 0.05 0.13 -0.55 8.60 8.14 1rlyA11 GLU 51 HA -0.12 0.28 0.89 -0.75 4.29 4.59 1rlyA11 GLU 51 HB2 -0.00 0.03 0.01 -0.04 2.09 2.09 1rlyA11 GLU 51 HB3 0.02 -0.00 0.15 -0.04 1.99 2.12 1rlyA11 GLU 51 HG2 -0.06 -0.06 -0.46 -0.04 2.34 1.73 1rlyA11 GLU 51 HG3 -0.02 0.02 -0.06 -0.04 2.34 2.24 1rlyA11 TRP 52 H -0.07 -0.04 0.02 -0.55 7.97 7.34 1rlyA11 TRP 52 HA -0.01 0.03 0.37 -0.75 4.62 4.25 1rlyA11 TRP 52 HB2 -0.03 0.17 -0.26 -0.04 3.23 3.08 1rlyA11 TRP 52 HB3 -0.04 0.07 -0.07 -0.04 3.23 3.15 1rlyA11 TRP 52 HD1 -0.02 0.01 0.03 -0.04 7.22 7.20 1rlyA11 TRP 52 HE1 -0.01 0.01 -0.03 -0.04 10.20 10.12 1rlyA11 TRP 52 HE3 -0.03 0.03 -0.12 -0.04 7.59 7.43 1rlyA11 TRP 52 HZ2 -0.01 0.00 -0.03 -0.04 7.44 7.35 1rlyA11 TRP 52 HZ3 -0.02 -0.00 -0.05 -0.04 7.13 7.01 1rlyA11 TRP 52 HH2 -0.02 -0.00 -0.04 -0.04 7.19 7.09 1rlyA11 ARG 53 H 0.21 0.79 0.12 -0.55 8.46 9.04 1rlyA11 ARG 53 HA 0.08 -0.03 0.39 -0.75 4.34 4.03 1rlyA11 ARG 53 HB2 0.08 -0.12 -0.38 -0.04 1.90 1.45 1rlyA11 ARG 53 HB3 0.08 0.13 0.41 -0.04 1.80 2.39 1rlyA11 ARG 53 HG2 0.06 -0.03 0.02 -0.04 1.67 1.68 1rlyA11 ARG 53 HG3 0.05 -0.02 -0.01 -0.04 1.67 1.66 1rlyA11 ARG 53 HD2 0.07 -0.00 -0.12 -0.04 3.22 3.13 1rlyA11 ARG 53 HD3 0.07 0.05 -0.31 -0.04 3.22 3.00 1rlyA11 THR 54 H 0.05 0.21 0.22 -0.55 8.28 8.21 1rlyA11 THR 54 HA -0.01 0.13 0.49 -0.75 4.39 4.25 1rlyA11 THR 54 HB -0.21 0.07 -0.12 -0.04 4.32 4.02 1rlyA11 THR 54 HG23 -0.50 0.03 0.08 -0.04 1.22 0.78 1rlyA11 PHE 55 H -0.75 0.19 0.09 -0.55 8.34 7.33 1rlyA11 PHE 55 HA 0.01 0.13 0.92 -0.75 4.62 4.93 1rlyA11 PHE 55 HB2 0.00 0.01 0.11 -0.04 3.15 3.24 1rlyA11 PHE 55 HB3 0.01 0.00 0.05 -0.04 3.06 3.08 1rlyA11 PHE 55 HD2 -0.00 -0.00 0.08 -0.04 7.28 7.31 1rlyA11 PHE 55 HE2 -0.01 0.00 0.03 -0.04 7.38 7.36 1rlyA11 PHE 55 HZ -0.02 -0.00 0.02 -0.04 7.32 7.28 1rlyA11 SER 56 H 0.03 0.18 -0.02 -0.55 8.46 8.11 1rlyA11 SER 56 HA 0.01 0.01 0.31 -0.75 4.49 4.08 1rlyA11 SER 56 HB2 0.09 0.22 -0.11 -0.04 3.95 4.11 1rlyA11 SER 56 HB3 0.03 -0.02 0.18 -0.04 3.93 4.09 1rlyA11 ASN 57 H -0.00 0.20 0.18 -0.55 8.53 8.36 1rlyA11 ASN 57 HA -0.10 0.19 0.78 -0.75 4.76 4.88 1rlyA11 ASN 57 HB2 -0.02 -0.00 -0.06 -0.04 2.88 2.76 1rlyA11 ASN 57 HB3 -0.04 -0.04 -0.01 -0.04 2.79 2.67 1rlyA11 ASN 57 HD21 -0.02 0.02 -0.05 -0.04 7.03 6.95 1rlyA11 ASN 57 HD22 -0.10 0.01 -0.05 -0.04 7.74 7.56 1rlyA11 ASP 58 H -0.05 0.07 0.15 -0.55 8.40 8.02 1rlyA11 ASP 58 HA -0.00 0.22 0.82 -0.75 4.63 4.91 1rlyA11 ASP 58 HB2 -0.02 0.01 0.05 -0.04 2.71 2.71 1rlyA11 ASP 58 HB3 -0.02 -0.01 0.01 -0.04 2.70 2.63 1rlyA11 LYS 59 H -0.03 -0.06 0.01 -0.55 8.42 7.78 1rlyA11 LYS 59 HA -0.01 0.19 0.37 -0.75 4.32 4.12 1rlyA11 LYS 59 HB2 -0.02 -0.01 0.07 -0.04 1.87 1.86 1rlyA11 LYS 59 HB3 -0.01 0.06 0.05 -0.04 1.79 1.85 1rlyA11 LYS 59 HG2 -0.02 0.05 -0.00 -0.04 1.46 1.45 1rlyA11 LYS 59 HG3 -0.03 -0.06 -0.05 -0.04 1.46 1.28 1rlyA11 LYS 59 HD2 -0.05 0.03 0.02 -0.04 1.69 1.65 1rlyA11 LYS 59 HD3 -0.05 0.04 0.00 -0.04 1.68 1.63 1rlyA11 LYS 59 HE2 -0.08 0.05 0.02 -0.04 2.99 2.94 1rlyA11 LYS 59 HE3 -0.06 -0.19 0.09 -0.04 2.99 2.79