============================================================================= 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 0.009 -14.010 0.731 -99.200 -91.000 TYR 26 0.840 10.038 -4.510 -1.830 -99.200 -91.000 TRP 51 1.040 -1.799 24.273 0.975 -99.200 -91.000 TRP6 51 1.020 -4.123 24.681 1.030 -99.200 -91.000 PHE 54 1.000 2.753 22.425 11.114 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rlyA14 ALA 2 HA 0.00 -0.07 0.23 -0.75 4.34 3.75 1rlyA14 ALA 2 HB3 0.00 -0.02 0.03 -0.04 1.41 1.39 1rlyA14 SER 3 H 0.00 0.12 0.09 -0.55 8.46 8.12 1rlyA14 SER 3 HA -0.00 0.20 0.41 -0.75 4.49 4.35 1rlyA14 SER 3 HB2 -0.00 -0.04 0.05 -0.04 3.95 3.92 1rlyA14 SER 3 HB3 -0.00 0.03 0.02 -0.04 3.93 3.94 1rlyA14 THR 4 H 0.00 0.01 -0.29 -0.55 8.28 7.45 1rlyA14 THR 4 HA 0.00 0.04 0.30 -0.75 4.39 3.98 1rlyA14 THR 4 HB 0.00 0.01 0.03 -0.04 4.32 4.32 1rlyA14 THR 4 HG23 0.00 -0.01 0.01 -0.04 1.22 1.18 1rlyA14 SER 5 H 0.00 0.26 -0.67 -0.55 8.46 7.51 1rlyA14 SER 5 HA 0.00 0.04 0.61 -0.75 4.49 4.39 1rlyA14 SER 5 HB2 0.00 -0.06 -0.01 -0.04 3.95 3.83 1rlyA14 SER 5 HB3 0.00 0.14 0.14 -0.04 3.93 4.17 1rlyA14 ARG 6 H -0.00 0.21 0.03 -0.55 8.46 8.15 1rlyA14 ARG 6 HA -0.00 0.14 0.45 -0.75 4.34 4.17 1rlyA14 ARG 6 HB2 -0.00 -0.10 0.20 -0.04 1.90 1.96 1rlyA14 ARG 6 HB3 -0.00 -0.00 0.04 -0.04 1.80 1.79 1rlyA14 ARG 6 HG2 -0.00 0.02 0.01 -0.04 1.67 1.66 1rlyA14 ARG 6 HG3 -0.00 0.11 0.01 -0.04 1.67 1.75 1rlyA14 ARG 6 HD2 -0.00 0.00 0.03 -0.04 3.22 3.21 1rlyA14 ARG 6 HD3 -0.00 -0.04 0.03 -0.04 3.22 3.18 1rlyA14 LEU 7 H -0.00 0.11 0.03 -0.55 8.37 7.96 1rlyA14 LEU 7 HA -0.00 0.21 0.88 -0.75 4.35 4.69 1rlyA14 LEU 7 HB2 -0.00 -0.00 0.21 -0.04 1.64 1.81 1rlyA14 LEU 7 HB3 -0.00 0.08 0.03 -0.04 1.64 1.70 1rlyA14 LEU 7 HG -0.00 -0.08 0.02 -0.04 1.64 1.53 1rlyA14 LEU 7 HD13 -0.00 0.00 -0.00 -0.04 0.93 0.89 1rlyA14 LEU 7 HD23 -0.00 0.02 -0.25 -0.04 0.89 0.62 1rlyA14 ASP 8 H -0.00 0.30 -0.10 -0.55 8.40 8.05 1rlyA14 ASP 8 HA 0.00 0.12 0.59 -0.75 4.63 4.59 1rlyA14 ASP 8 HB2 0.00 -0.01 0.14 -0.04 2.71 2.80 1rlyA14 ASP 8 HB3 0.00 0.01 -0.03 -0.04 2.70 2.64 1rlyA14 ALA 9 H -0.00 0.47 -0.49 -0.55 8.40 7.84 1rlyA14 ALA 9 HA -0.00 0.02 0.32 -0.75 4.34 3.92 1rlyA14 ALA 9 HB3 -0.00 0.04 -0.19 -0.04 1.41 1.22 1rlyA14 LEU 10 H -0.00 0.09 0.05 -0.55 8.37 7.96 1rlyA14 LEU 10 HA -0.00 0.16 0.53 -0.75 4.35 4.29 1rlyA14 LEU 10 HB2 -0.00 -0.04 -0.09 -0.04 1.64 1.46 1rlyA14 LEU 10 HB3 -0.00 0.03 0.10 -0.04 1.64 1.73 1rlyA14 LEU 10 HG 0.00 -0.06 0.00 -0.04 1.64 1.54 1rlyA14 LEU 10 HD13 -0.00 0.01 -0.04 -0.04 0.93 0.86 1rlyA14 LEU 10 HD23 0.00 0.01 -0.01 -0.04 0.89 0.86 1rlyA14 PRO 11 HA -0.01 0.06 0.31 -0.51 4.44 4.30 1rlyA14 PRO 11 HB2 -0.01 0.05 -0.08 -0.04 2.28 2.20 1rlyA14 PRO 11 HB3 -0.01 0.01 0.10 -0.04 2.02 2.07 1rlyA14 PRO 11 HG2 -0.00 0.06 0.04 -0.04 2.03 2.09 1rlyA14 PRO 11 HG3 -0.00 -0.01 0.07 -0.04 2.03 2.05 1rlyA14 PRO 11 HD2 -0.00 0.08 0.21 -0.04 3.68 3.93 1rlyA14 PRO 11 HD3 -0.00 0.14 0.17 -0.04 3.65 3.92 1rlyA14 ARG 12 H -0.01 0.04 -0.70 -0.55 8.46 7.24 1rlyA14 ARG 12 HA -0.02 0.06 0.35 -0.75 4.34 3.98 1rlyA14 ARG 12 HB2 -0.02 0.12 -0.45 -0.04 1.90 1.51 1rlyA14 ARG 12 HB3 -0.03 -0.06 -0.19 -0.04 1.80 1.47 1rlyA14 ARG 12 HG2 -0.04 -0.07 -0.01 -0.04 1.67 1.52 1rlyA14 ARG 12 HG3 -0.04 0.05 0.06 -0.04 1.67 1.70 1rlyA14 ARG 12 HD2 -0.02 -0.09 0.09 -0.04 3.22 3.15 1rlyA14 ARG 12 HD3 -0.02 0.34 0.29 -0.04 3.22 3.79 1rlyA14 VAL 13 H -0.02 0.19 0.09 -0.55 8.24 7.95 1rlyA14 VAL 13 HA -0.01 0.21 0.79 -0.75 4.13 4.36 1rlyA14 VAL 13 HB -0.01 -0.05 0.01 -0.04 2.12 2.03 1rlyA14 VAL 13 HG13 -0.01 0.01 -0.08 -0.04 0.97 0.84 1rlyA14 VAL 13 HG23 -0.01 0.01 0.06 -0.04 0.95 0.97 1rlyA14 THR 14 H -0.04 0.10 -0.02 -0.55 8.28 7.77 1rlyA14 THR 14 HA -0.06 0.08 0.56 -0.75 4.39 4.21 1rlyA14 THR 14 HB -0.05 0.05 -0.09 -0.04 4.32 4.19 1rlyA14 THR 14 HG23 -0.02 0.07 -0.21 -0.04 1.22 1.02 1rlyA14 CYS 15 H -0.20 0.47 0.19 -0.55 8.50 8.42 1rlyA14 CYS 15 HA -0.19 0.10 0.37 -0.75 4.58 4.10 1rlyA14 CYS 15 HB2 -0.82 0.04 0.14 -0.04 2.97 2.30 1rlyA14 CYS 15 HB3 -0.82 -0.14 -0.16 -0.04 2.97 1.81 1rlyA14 PRO 16 HA -0.03 0.17 0.45 -0.51 4.44 4.53 1rlyA14 PRO 16 HB2 -0.01 0.05 0.05 -0.04 2.28 2.33 1rlyA14 PRO 16 HB3 -0.02 0.08 0.10 -0.04 2.02 2.14 1rlyA14 PRO 16 HG2 -0.01 0.03 0.01 -0.04 2.03 2.02 1rlyA14 PRO 16 HG3 -0.02 0.08 0.05 -0.04 2.03 2.10 1rlyA14 PRO 16 HD2 -0.10 -0.01 0.17 -0.04 3.68 3.70 1rlyA14 PRO 16 HD3 -0.07 0.22 0.17 -0.04 3.65 3.92 1rlyA14 ASN 17 H -0.01 0.06 -0.27 -0.55 8.53 7.76 1rlyA14 ASN 17 HA 0.08 0.25 0.72 -0.75 4.76 5.05 1rlyA14 ASN 17 HB2 0.13 -0.06 0.05 -0.04 2.88 2.97 1rlyA14 ASN 17 HB3 0.14 0.02 0.18 -0.04 2.79 3.09 1rlyA14 ASN 17 HD21 0.04 -0.02 -0.00 -0.04 7.03 7.01 1rlyA14 ASN 17 HD22 0.02 0.02 -0.02 -0.04 7.74 7.73 1rlyA14 HIS 18 H 0.05 0.32 -0.65 -0.55 8.41 7.59 1rlyA14 HIS 18 HA -0.00 0.15 0.32 -0.75 4.63 4.34 1rlyA14 HIS 18 HB2 -0.00 -0.31 0.26 -0.04 3.26 3.17 1rlyA14 HIS 18 HB3 -0.00 0.16 0.26 -0.04 3.20 3.58 1rlyA14 HIS 18 HD2 -0.01 -0.03 -1.14 -0.04 6.97 5.75 1rlyA14 HIS 18 HE1 -0.01 -0.36 0.02 -0.04 7.75 7.36 1rlyA14 PRO 19 HA -0.02 0.18 0.33 -0.51 4.44 4.42 1rlyA14 PRO 19 HB2 0.01 0.03 0.19 -0.04 2.28 2.47 1rlyA14 PRO 19 HB3 -0.00 0.07 0.09 -0.04 2.02 2.14 1rlyA14 PRO 19 HG2 0.02 0.04 -0.08 -0.04 2.03 1.97 1rlyA14 PRO 19 HG3 0.02 0.07 0.01 -0.04 2.03 2.09 1rlyA14 PRO 19 HD2 0.06 0.11 -0.01 -0.04 3.68 3.80 1rlyA14 PRO 19 HD3 0.04 0.08 -0.09 -0.04 3.65 3.64 1rlyA14 ASP 20 H 0.03 0.49 -1.04 -0.55 8.40 7.33 1rlyA14 ASP 20 HA 0.02 0.17 0.63 -0.75 4.63 4.69 1rlyA14 ASP 20 HB2 0.05 -0.10 -0.16 -0.04 2.71 2.47 1rlyA14 ASP 20 HB3 0.04 -0.00 -0.09 -0.04 2.70 2.61 1rlyA14 ALA 21 H 0.10 0.03 0.10 -0.55 8.40 8.08 1rlyA14 ALA 21 HA 0.06 0.11 0.66 -0.75 4.34 4.41 1rlyA14 ALA 21 HB3 0.26 -0.03 0.14 -0.04 1.41 1.74 1rlyA14 ILE 22 H 0.02 0.18 0.17 -0.55 8.25 8.07 1rlyA14 ILE 22 HA -0.03 0.24 0.92 -0.75 4.18 4.55 1rlyA14 ILE 22 HB -0.00 0.15 0.18 -0.04 1.89 2.17 1rlyA14 ILE 22 HG12 0.02 -0.07 0.11 -0.04 1.49 1.51 1rlyA14 ILE 22 HG13 0.01 -0.05 -0.00 -0.04 1.21 1.13 1rlyA14 ILE 22 HG23 0.00 0.02 -0.12 -0.04 0.93 0.78 1rlyA14 ILE 22 HD13 0.01 0.01 0.05 -0.04 0.88 0.91 1rlyA14 LEU 23 H -0.05 0.03 -0.38 -0.55 8.37 7.42 1rlyA14 LEU 23 HA 0.01 0.02 -0.43 -0.75 4.35 3.20 1rlyA14 LEU 23 HB2 -0.05 0.05 -0.41 -0.04 1.64 1.19 1rlyA14 LEU 23 HB3 -0.02 -0.02 -0.25 -0.04 1.64 1.31 1rlyA14 LEU 23 HG -0.04 -0.18 -0.04 -0.04 1.64 1.33 1rlyA14 LEU 23 HD13 -0.13 0.00 -0.19 -0.04 0.93 0.57 1rlyA14 LEU 23 HD23 -0.05 0.08 -0.26 -0.04 0.89 0.63 1rlyA14 VAL 24 H 0.03 0.05 -0.12 -0.55 8.24 7.65 1rlyA14 VAL 24 HA 0.02 0.12 0.45 -0.75 4.13 3.97 1rlyA14 VAL 24 HB 0.04 0.01 -0.01 -0.04 2.12 2.12 1rlyA14 VAL 24 HG13 0.03 0.03 -0.03 -0.04 0.97 0.96 1rlyA14 VAL 24 HG23 0.03 -0.02 0.03 -0.04 0.95 0.95 1rlyA14 GLU 25 H 0.03 0.13 0.24 -0.55 8.60 8.45 1rlyA14 GLU 25 HA 0.05 0.05 0.80 -0.75 4.29 4.43 1rlyA14 GLU 25 HB2 0.02 -0.03 0.23 -0.04 2.09 2.28 1rlyA14 GLU 25 HB3 0.03 -0.03 -0.04 -0.04 1.99 1.92 1rlyA14 GLU 25 HG2 0.02 0.14 0.11 -0.04 2.34 2.57 1rlyA14 GLU 25 HG3 0.02 -0.03 0.16 -0.04 2.34 2.44 1rlyA14 ASP 26 H 0.10 0.15 0.26 -0.55 8.40 8.37 1rlyA14 ASP 26 HA 0.05 -0.27 0.26 -0.75 4.63 3.92 1rlyA14 ASP 26 HB2 0.03 0.19 0.41 -0.04 2.71 3.29 1rlyA14 ASP 26 HB3 0.01 -0.10 0.17 -0.04 2.70 2.75 1rlyA14 TYR 27 H 0.27 -0.02 -0.10 -0.55 8.29 7.89 1rlyA14 TYR 27 HA 0.01 0.24 0.64 -0.75 4.56 4.70 1rlyA14 TYR 27 HB2 0.01 0.09 -0.05 -0.04 3.06 3.07 1rlyA14 TYR 27 HB3 0.01 0.01 -0.11 -0.04 2.98 2.85 1rlyA14 TYR 27 HD2 0.01 0.03 -0.17 -0.04 7.15 6.98 1rlyA14 TYR 27 HE2 0.01 0.05 -0.05 -0.04 6.85 6.82 1rlyA14 ARG 28 H -0.74 -0.28 -0.04 -0.55 8.46 6.85 1rlyA14 ARG 28 HA -0.33 0.24 0.52 -0.75 4.34 4.02 1rlyA14 ARG 28 HB2 -0.63 0.16 -0.17 -0.04 1.90 1.22 1rlyA14 ARG 28 HB3 -1.75 -0.16 0.01 -0.04 1.80 -0.13 1rlyA14 ARG 28 HG2 -0.26 0.02 -0.26 -0.04 1.67 1.13 1rlyA14 ARG 28 HG3 -0.20 0.06 -0.01 -0.04 1.67 1.48 1rlyA14 ARG 28 HD2 -0.07 0.02 -0.05 -0.04 3.22 3.08 1rlyA14 ARG 28 HD3 -0.11 -0.05 -0.06 -0.04 3.22 2.95 1rlyA14 ALA 29 H -0.79 0.06 0.11 -0.55 8.40 7.23 1rlyA14 ALA 29 HA -0.10 0.20 0.49 -0.75 4.34 4.19 1rlyA14 ALA 29 HB3 0.06 -0.00 0.06 -0.04 1.41 1.49 1rlyA14 GLY 30 H -0.04 -0.26 -0.17 -0.55 8.43 7.41 1rlyA14 GLY 30 HA2 0.00 0.07 0.20 -0.51 4.01 3.77 1rlyA14 GLY 30 HA3 0.01 0.30 0.76 -0.51 4.01 4.57 1rlyA14 ASP 31 H 0.11 0.02 -0.20 -0.55 8.40 7.78 1rlyA14 ASP 31 HA 0.06 0.14 0.21 -0.75 4.63 4.28 1rlyA14 ASP 31 HB2 0.13 -0.07 -0.14 -0.04 2.71 2.58 1rlyA14 ASP 31 HB3 0.05 0.11 -0.43 -0.04 2.70 2.39 1rlyA14 MET 32 H 0.04 0.52 0.17 -0.55 8.47 8.64 1rlyA14 MET 32 HA 0.04 0.23 0.52 -0.75 4.52 4.56 1rlyA14 MET 32 HB2 -0.00 -0.13 0.24 -0.04 2.15 2.21 1rlyA14 MET 32 HB3 -0.00 0.29 -0.02 -0.04 2.03 2.26 1rlyA14 MET 32 HG2 0.02 -0.04 -0.06 -0.04 2.63 2.51 1rlyA14 MET 32 HG3 0.01 0.07 0.14 -0.04 2.56 2.74 1rlyA14 MET 32 HE3 -0.00 0.00 -0.01 -0.04 2.10 2.05 1rlyA14 ILE 33 H 0.04 1.30 -0.09 -0.55 8.25 8.95 1rlyA14 ILE 33 HA -0.08 0.50 0.85 -0.75 4.18 4.70 1rlyA14 ILE 33 HB 0.14 -0.19 -0.17 -0.04 1.89 1.64 1rlyA14 ILE 33 HG12 -0.27 -0.05 -0.28 -0.04 1.49 0.86 1rlyA14 ILE 33 HG13 0.11 0.01 -0.15 -0.04 1.21 1.14 1rlyA14 ILE 33 HG23 0.09 0.05 -0.04 -0.04 0.93 0.98 1rlyA14 ILE 33 HD13 -0.02 0.08 -0.45 -0.04 0.88 0.45 1rlyA14 CYS 34 H -0.01 0.55 0.13 -0.55 8.50 8.62 1rlyA14 CYS 34 HA 0.05 -0.02 0.50 -0.75 4.58 4.36 1rlyA14 CYS 34 HB2 0.02 0.18 0.18 -0.04 2.97 3.31 1rlyA14 CYS 34 HB3 0.24 -0.35 0.25 -0.04 2.97 3.07 1rlyA14 PRO 35 HA 0.04 0.15 0.27 -0.51 4.44 4.40 1rlyA14 PRO 35 HB2 0.04 0.06 0.08 -0.04 2.28 2.42 1rlyA14 PRO 35 HB3 0.04 0.10 0.16 -0.04 2.02 2.27 1rlyA14 PRO 35 HG2 0.10 -0.02 0.10 -0.04 2.03 2.16 1rlyA14 PRO 35 HG3 0.05 0.08 0.11 -0.04 2.03 2.24 1rlyA14 PRO 35 HD2 0.09 -0.15 0.25 -0.04 3.68 3.84 1rlyA14 PRO 35 HD3 0.05 0.27 0.39 -0.04 3.65 4.32 1rlyA14 GLU 36 H 0.22 -0.21 -0.97 -0.55 8.60 7.09 1rlyA14 GLU 36 HA -0.16 0.31 0.99 -0.75 4.29 4.67 1rlyA14 GLU 36 HB2 -2.65 -0.07 0.08 -0.04 2.09 -0.59 1rlyA14 GLU 36 HB3 -0.57 0.10 0.09 -0.04 1.99 1.56 1rlyA14 GLU 36 HG2 0.06 -0.16 -0.15 -0.04 2.34 2.05 1rlyA14 GLU 36 HG3 -0.14 0.01 0.02 -0.04 2.34 2.18 1rlyA14 CYS 37 H 0.15 -0.08 0.13 -0.55 8.50 8.17 1rlyA14 CYS 37 HA -0.04 0.34 1.01 -0.75 4.58 5.14 1rlyA14 CYS 37 HB2 0.04 0.05 0.14 -0.04 2.97 3.15 1rlyA14 CYS 37 HB3 0.04 0.06 -0.01 -0.04 2.97 3.02 1rlyA14 GLY 38 H 0.07 -0.02 -0.01 -0.55 8.43 7.92 1rlyA14 GLY 38 HA2 0.03 0.20 0.20 -0.51 4.01 3.93 1rlyA14 GLY 38 HA3 0.00 0.01 0.21 -0.51 4.01 3.71 1rlyA14 LEU 39 H 0.01 -0.14 -0.10 -0.55 8.37 7.60 1rlyA14 LEU 39 HA -0.09 0.19 0.63 -0.75 4.35 4.33 1rlyA14 LEU 39 HB2 -0.04 0.06 0.06 -0.04 1.64 1.68 1rlyA14 LEU 39 HB3 -0.00 0.02 -0.03 -0.04 1.64 1.59 1rlyA14 LEU 39 HG -0.04 -0.27 -0.11 -0.04 1.64 1.19 1rlyA14 LEU 39 HD13 -0.05 0.01 -0.39 -0.04 0.93 0.47 1rlyA14 LEU 39 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.77 1rlyA14 VAL 40 H -0.16 0.19 0.20 -0.55 8.24 7.91 1rlyA14 VAL 40 HA -0.15 0.74 1.37 -0.75 4.13 5.33 1rlyA14 VAL 40 HB -0.28 -0.02 0.04 -0.04 2.12 1.81 1rlyA14 VAL 40 HG13 0.00 -0.06 -0.23 -0.04 0.97 0.64 1rlyA14 VAL 40 HG23 -1.19 -0.03 -0.25 -0.04 0.95 -0.56 1rlyA14 VAL 41 H -0.03 0.69 0.36 -0.55 8.24 8.70 1rlyA14 VAL 41 HA -0.02 0.14 0.93 -0.75 4.13 4.43 1rlyA14 VAL 41 HB -0.02 0.02 0.04 -0.04 2.12 2.12 1rlyA14 VAL 41 HG13 -0.01 0.00 -0.13 -0.04 0.97 0.78 1rlyA14 VAL 41 HG23 -0.04 0.03 -0.38 -0.04 0.95 0.53 1rlyA14 GLY 42 H 0.00 0.21 0.13 -0.55 8.43 8.23 1rlyA14 GLY 42 HA2 0.01 0.02 0.34 -0.51 4.01 3.87 1rlyA14 GLY 42 HA3 0.02 0.17 0.80 -0.51 4.01 4.49 1rlyA14 ASP 43 H 0.01 0.18 -0.02 -0.55 8.40 8.03 1rlyA14 ASP 43 HA 0.02 0.11 0.33 -0.75 4.63 4.34 1rlyA14 ASP 43 HB2 0.01 -0.05 -0.35 -0.04 2.71 2.28 1rlyA14 ASP 43 HB3 0.01 -0.10 0.07 -0.04 2.70 2.64 1rlyA14 ARG 44 H 0.01 0.12 0.08 -0.55 8.46 8.11 1rlyA14 ARG 44 HA 0.00 0.00 0.38 -0.75 4.34 3.98 1rlyA14 ARG 44 HB2 0.01 -0.05 -0.29 -0.04 1.90 1.52 1rlyA14 ARG 44 HB3 0.01 0.08 0.25 -0.04 1.80 2.09 1rlyA14 ARG 44 HG2 0.00 0.05 0.04 -0.04 1.67 1.72 1rlyA14 ARG 44 HG3 0.00 -0.02 0.09 -0.04 1.67 1.70 1rlyA14 ARG 44 HD2 0.00 0.05 0.02 -0.04 3.22 3.25 1rlyA14 ARG 44 HD3 0.00 -0.09 0.01 -0.04 3.22 3.10 1rlyA14 VAL 45 H 0.00 0.08 -0.05 -0.55 8.24 7.73 1rlyA14 VAL 45 HA 0.00 0.31 0.65 -0.75 4.13 4.34 1rlyA14 VAL 45 HB 0.00 0.01 0.21 -0.04 2.12 2.29 1rlyA14 VAL 45 HG13 0.01 0.03 -0.13 -0.04 0.97 0.83 1rlyA14 VAL 45 HG23 0.00 -0.01 0.00 -0.04 0.95 0.91 1rlyA14 ILE 46 H -0.00 0.22 -0.67 -0.55 8.25 7.24 1rlyA14 ILE 46 HA -0.01 0.05 0.44 -0.75 4.18 3.91 1rlyA14 ILE 46 HB -0.01 -0.03 0.04 -0.04 1.89 1.85 1rlyA14 ILE 46 HG12 -0.02 0.01 0.04 -0.04 1.49 1.48 1rlyA14 ILE 46 HG13 -0.02 -0.11 -0.08 -0.04 1.21 0.96 1rlyA14 ILE 46 HG23 -0.01 0.03 -0.01 -0.04 0.93 0.91 1rlyA14 ILE 46 HD13 -0.02 0.01 0.01 -0.04 0.88 0.85 1rlyA14 ASP 47 H -0.00 0.70 0.10 -0.55 8.40 8.64 1rlyA14 ASP 47 HA -0.00 0.08 0.24 -0.75 4.63 4.19 1rlyA14 ASP 47 HB2 -0.00 0.03 -0.03 -0.04 2.71 2.67 1rlyA14 ASP 47 HB3 -0.00 0.02 0.07 -0.04 2.70 2.75 1rlyA14 VAL 48 H -0.01 -0.01 -0.16 -0.55 8.24 7.50 1rlyA14 VAL 48 HA -0.02 0.06 0.36 -0.75 4.13 3.78 1rlyA14 VAL 48 HB -0.02 -0.19 0.14 -0.04 2.12 2.00 1rlyA14 VAL 48 HG13 -0.03 0.02 -0.02 -0.04 0.97 0.89 1rlyA14 VAL 48 HG23 -0.01 -0.00 0.06 -0.04 0.95 0.95 1rlyA14 GLY 49 H -0.03 -0.08 -0.07 -0.55 8.43 7.71 1rlyA14 GLY 49 HA2 -0.04 -0.04 0.27 -0.51 4.01 3.69 1rlyA14 GLY 49 HA3 -0.04 0.09 0.25 -0.51 4.01 3.80 1rlyA14 SER 50 H -0.08 0.07 0.03 -0.55 8.46 7.93 1rlyA14 SER 50 HA -0.18 0.09 0.40 -0.75 4.49 4.05 1rlyA14 SER 50 HB2 -0.13 0.27 0.19 -0.04 3.95 4.23 1rlyA14 SER 50 HB3 -0.14 -0.07 -0.11 -0.04 3.93 3.57 1rlyA14 GLU 51 H -0.12 0.22 0.09 -0.55 8.60 8.24 1rlyA14 GLU 51 HA -0.26 0.25 0.83 -0.75 4.29 4.35 1rlyA14 GLU 51 HB2 -0.05 -0.08 -0.06 -0.04 2.09 1.87 1rlyA14 GLU 51 HB3 0.02 0.00 0.12 -0.04 1.99 2.09 1rlyA14 GLU 51 HG2 -0.07 0.08 0.03 -0.04 2.34 2.34 1rlyA14 GLU 51 HG3 -0.00 0.00 0.04 -0.04 2.34 2.34 1rlyA14 TRP 52 H -0.24 0.09 -0.03 -0.55 7.97 7.25 1rlyA14 TRP 52 HA -0.03 0.06 0.33 -0.75 4.62 4.22 1rlyA14 TRP 52 HB2 -0.02 0.17 -0.06 -0.04 3.23 3.28 1rlyA14 TRP 52 HB3 -0.04 0.02 -0.07 -0.04 3.23 3.09 1rlyA14 TRP 52 HD1 -0.04 0.03 -0.03 -0.04 7.22 7.14 1rlyA14 TRP 52 HE1 -0.02 0.00 -0.05 -0.04 10.20 10.09 1rlyA14 TRP 52 HE3 -0.01 0.06 -0.11 -0.04 7.59 7.48 1rlyA14 TRP 52 HZ2 -0.01 0.00 -0.03 -0.04 7.44 7.35 1rlyA14 TRP 52 HZ3 -0.01 0.01 -0.02 -0.04 7.13 7.07 1rlyA14 TRP 52 HH2 -0.01 0.01 -0.02 -0.04 7.19 7.12 1rlyA14 ARG 53 H 0.26 0.58 0.44 -0.55 8.46 9.19 1rlyA14 ARG 53 HA 0.10 0.01 0.37 -0.75 4.34 4.07 1rlyA14 ARG 53 HB2 0.06 -0.09 -0.56 -0.04 1.90 1.27 1rlyA14 ARG 53 HB3 0.06 0.05 0.36 -0.04 1.80 2.23 1rlyA14 ARG 53 HG2 0.05 -0.02 0.00 -0.04 1.67 1.66 1rlyA14 ARG 53 HG3 0.04 -0.00 -0.02 -0.04 1.67 1.64 1rlyA14 ARG 53 HD2 0.05 0.01 0.02 -0.04 3.22 3.25 1rlyA14 ARG 53 HD3 0.06 0.00 -0.06 -0.04 3.22 3.18 1rlyA14 THR 54 H 0.09 0.20 0.18 -0.55 8.28 8.20 1rlyA14 THR 54 HA 0.05 0.08 0.34 -0.75 4.39 4.12 1rlyA14 THR 54 HB -0.37 0.04 -0.02 -0.04 4.32 3.93 1rlyA14 THR 54 HG23 -0.10 0.03 0.14 -0.04 1.22 1.25 1rlyA14 PHE 55 H -0.46 0.20 0.06 -0.55 8.34 7.59 1rlyA14 PHE 55 HA -0.04 0.12 0.82 -0.75 4.62 4.78 1rlyA14 PHE 55 HB2 -0.03 0.02 0.13 -0.04 3.15 3.22 1rlyA14 PHE 55 HB3 -0.02 -0.01 0.06 -0.04 3.06 3.05 1rlyA14 PHE 55 HD2 -0.02 -0.01 0.08 -0.04 7.28 7.29 1rlyA14 PHE 55 HE2 -0.01 0.01 0.01 -0.04 7.38 7.34 1rlyA14 PHE 55 HZ -0.01 -0.01 0.00 -0.04 7.32 7.26 1rlyA14 SER 56 H -0.13 0.21 -0.15 -0.55 8.46 7.84 1rlyA14 SER 56 HA -0.38 -0.02 0.27 -0.75 4.49 3.61 1rlyA14 SER 56 HB2 -0.06 0.31 0.06 -0.04 3.95 4.21 1rlyA14 SER 56 HB3 -0.17 -0.09 0.15 -0.04 3.93 3.78 1rlyA14 ASN 57 H -0.30 0.09 0.10 -0.55 8.53 7.87 1rlyA14 ASN 57 HA -0.26 0.13 0.64 -0.75 4.76 4.51 1rlyA14 ASN 57 HB2 -0.32 -0.03 0.04 -0.04 2.88 2.52 1rlyA14 ASN 57 HB3 -0.17 0.24 -0.02 -0.04 2.79 2.80 1rlyA14 ASN 57 HD21 -0.07 0.13 -0.02 -0.04 7.03 7.03 1rlyA14 ASN 57 HD22 -0.04 0.02 0.03 -0.04 7.74 7.71 1rlyA14 ASP 58 H -0.11 0.08 0.12 -0.55 8.40 7.93 1rlyA14 ASP 58 HA -0.05 0.12 0.39 -0.75 4.63 4.34 1rlyA14 ASP 58 HB2 -0.05 0.02 0.12 -0.04 2.71 2.75 1rlyA14 ASP 58 HB3 -0.04 -0.07 0.10 -0.04 2.70 2.65 1rlyA14 LYS 59 H -0.05 -0.01 -0.18 -0.55 8.42 7.62 1rlyA14 LYS 59 HA -0.02 0.25 0.56 -0.75 4.32 4.35 1rlyA14 LYS 59 HB2 -0.03 -0.04 0.04 -0.04 1.87 1.80 1rlyA14 LYS 59 HB3 -0.02 0.03 0.03 -0.04 1.79 1.79 1rlyA14 LYS 59 HG2 -0.01 0.03 -0.01 -0.04 1.46 1.42 1rlyA14 LYS 59 HG3 -0.01 0.04 -0.14 -0.04 1.46 1.30 1rlyA14 LYS 59 HD2 -0.01 -0.00 -0.01 -0.04 1.69 1.63 1rlyA14 LYS 59 HD3 -0.01 0.02 -0.02 -0.04 1.68 1.63 1rlyA14 LYS 59 HE2 -0.01 0.03 -0.03 -0.04 2.99 2.94 1rlyA14 LYS 59 HE3 -0.01 -0.01 -0.11 -0.04 2.99 2.82