============================================================================= 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 0.078 -13.797 0.848 -99.200 -91.000 TYR 26 0.840 10.246 -5.318 -1.733 -99.200 -91.000 TRP 51 1.040 6.333 23.391 7.432 -99.200 -91.000 TRP6 51 1.020 3.995 23.710 7.410 -99.200 -91.000 PHE 54 1.000 12.580 22.182 19.567 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rlyA16 ALA 2 HA -0.00 -0.08 0.21 -0.75 4.34 3.71 1rlyA16 ALA 2 HB3 -0.00 0.01 0.03 -0.04 1.41 1.40 1rlyA16 SER 3 H -0.00 0.14 0.04 -0.55 8.46 8.10 1rlyA16 SER 3 HA -0.00 0.24 0.77 -0.75 4.49 4.75 1rlyA16 SER 3 HB2 -0.00 -0.02 0.12 -0.04 3.95 4.01 1rlyA16 SER 3 HB3 -0.00 0.01 0.23 -0.04 3.93 4.13 1rlyA16 THR 4 H -0.00 0.15 -0.63 -0.55 8.28 7.25 1rlyA16 THR 4 HA -0.00 0.23 0.86 -0.75 4.39 4.73 1rlyA16 THR 4 HB -0.00 0.01 0.15 -0.04 4.32 4.44 1rlyA16 THR 4 HG23 -0.00 -0.01 -0.13 -0.04 1.22 1.03 1rlyA16 SER 5 H -0.00 0.24 -0.21 -0.55 8.46 7.94 1rlyA16 SER 5 HA -0.00 0.13 0.57 -0.75 4.49 4.43 1rlyA16 SER 5 HB2 -0.00 -0.03 -0.31 -0.04 3.95 3.57 1rlyA16 SER 5 HB3 -0.00 0.11 -0.10 -0.04 3.93 3.90 1rlyA16 ARG 6 H -0.00 0.09 -0.04 -0.55 8.46 7.95 1rlyA16 ARG 6 HA -0.00 0.23 0.77 -0.75 4.34 4.58 1rlyA16 ARG 6 HB2 -0.00 -0.12 0.05 -0.04 1.90 1.78 1rlyA16 ARG 6 HB3 -0.00 0.02 0.01 -0.04 1.80 1.78 1rlyA16 ARG 6 HG2 -0.00 0.22 -0.02 -0.04 1.67 1.83 1rlyA16 ARG 6 HG3 -0.00 -0.03 -0.29 -0.04 1.67 1.31 1rlyA16 ARG 6 HD2 -0.00 -0.00 -0.06 -0.04 3.22 3.12 1rlyA16 ARG 6 HD3 -0.00 -0.06 -0.04 -0.04 3.22 3.08 1rlyA16 LEU 7 H -0.00 0.03 0.03 -0.55 8.37 7.88 1rlyA16 LEU 7 HA -0.00 0.30 0.94 -0.75 4.35 4.83 1rlyA16 LEU 7 HB2 -0.00 -0.04 0.01 -0.04 1.64 1.57 1rlyA16 LEU 7 HB3 -0.00 -0.10 0.09 -0.04 1.64 1.59 1rlyA16 LEU 7 HG -0.00 0.12 0.05 -0.04 1.64 1.77 1rlyA16 LEU 7 HD13 -0.00 -0.00 -0.09 -0.04 0.93 0.80 1rlyA16 LEU 7 HD23 -0.00 0.01 -0.03 -0.04 0.89 0.83 1rlyA16 ASP 8 H -0.00 0.05 0.05 -0.55 8.40 7.95 1rlyA16 ASP 8 HA -0.00 0.05 0.39 -0.75 4.63 4.31 1rlyA16 ASP 8 HB2 -0.00 0.00 0.03 -0.04 2.71 2.70 1rlyA16 ASP 8 HB3 -0.00 0.28 0.29 -0.04 2.70 3.23 1rlyA16 ALA 9 H -0.00 0.20 0.06 -0.55 8.40 8.11 1rlyA16 ALA 9 HA -0.00 0.00 0.58 -0.75 4.34 4.16 1rlyA16 ALA 9 HB3 -0.01 0.05 -0.09 -0.04 1.41 1.32 1rlyA16 LEU 10 H -0.01 0.09 0.13 -0.55 8.37 8.04 1rlyA16 LEU 10 HA -0.01 0.09 0.54 -0.75 4.35 4.21 1rlyA16 LEU 10 HB2 -0.01 0.01 0.12 -0.04 1.64 1.73 1rlyA16 LEU 10 HB3 -0.01 0.00 0.04 -0.04 1.64 1.64 1rlyA16 LEU 10 HG -0.01 -0.11 0.03 -0.04 1.64 1.51 1rlyA16 LEU 10 HD13 -0.00 0.01 0.02 -0.04 0.93 0.92 1rlyA16 LEU 10 HD23 -0.00 0.01 -0.00 -0.04 0.89 0.85 1rlyA16 PRO 11 HA -0.01 0.06 0.44 -0.51 4.44 4.41 1rlyA16 PRO 11 HB2 -0.01 -0.03 -0.01 -0.04 2.28 2.18 1rlyA16 PRO 11 HB3 -0.01 0.02 0.07 -0.04 2.02 2.06 1rlyA16 PRO 11 HG2 -0.01 0.09 -0.01 -0.04 2.03 2.05 1rlyA16 PRO 11 HG3 -0.01 0.05 0.05 -0.04 2.03 2.08 1rlyA16 PRO 11 HD2 -0.01 -0.05 0.13 -0.04 3.68 3.71 1rlyA16 PRO 11 HD3 -0.01 0.10 0.17 -0.04 3.65 3.87 1rlyA16 ARG 12 H -0.02 0.02 0.08 -0.55 8.46 7.98 1rlyA16 ARG 12 HA -0.01 0.21 0.60 -0.75 4.34 4.38 1rlyA16 ARG 12 HB2 -0.02 0.04 0.05 -0.04 1.90 1.93 1rlyA16 ARG 12 HB3 -0.01 0.13 -0.23 -0.04 1.80 1.65 1rlyA16 ARG 12 HG2 -0.03 -0.07 -0.43 -0.04 1.67 1.10 1rlyA16 ARG 12 HG3 -0.03 0.02 -0.21 -0.04 1.67 1.41 1rlyA16 ARG 12 HD2 -0.02 0.19 -0.23 -0.04 3.22 3.13 1rlyA16 ARG 12 HD3 -0.02 -0.12 -0.09 -0.04 3.22 2.95 1rlyA16 VAL 13 H -0.02 -0.06 0.01 -0.55 8.24 7.63 1rlyA16 VAL 13 HA -0.02 -0.05 0.35 -0.75 4.13 3.66 1rlyA16 VAL 13 HB -0.01 0.05 0.02 -0.04 2.12 2.13 1rlyA16 VAL 13 HG13 -0.01 -0.00 -0.01 -0.04 0.97 0.91 1rlyA16 VAL 13 HG23 -0.01 0.10 -0.23 -0.04 0.95 0.77 1rlyA16 THR 14 H -0.04 0.15 0.05 -0.55 8.28 7.89 1rlyA16 THR 14 HA -0.04 -0.06 0.30 -0.75 4.39 3.83 1rlyA16 THR 14 HB -0.06 -0.28 0.17 -0.04 4.32 4.11 1rlyA16 THR 14 HG23 -0.02 -0.00 0.13 -0.04 1.22 1.29 1rlyA16 CYS 15 H -0.13 0.35 -0.08 -0.55 8.50 8.10 1rlyA16 CYS 15 HA -0.20 0.30 0.96 -0.75 4.58 4.88 1rlyA16 CYS 15 HB2 -0.64 0.18 -0.11 -0.04 2.97 2.36 1rlyA16 CYS 15 HB3 -0.99 -0.46 0.09 -0.04 2.97 1.56 1rlyA16 PRO 16 HA -0.05 0.15 0.28 -0.51 4.44 4.31 1rlyA16 PRO 16 HB2 -0.03 0.07 0.12 -0.04 2.28 2.41 1rlyA16 PRO 16 HB3 -0.04 0.04 0.06 -0.04 2.02 2.04 1rlyA16 PRO 16 HG2 -0.04 0.04 -0.08 -0.04 2.03 1.90 1rlyA16 PRO 16 HG3 -0.04 0.07 0.02 -0.04 2.03 2.03 1rlyA16 PRO 16 HD2 -0.15 0.04 0.15 -0.04 3.68 3.68 1rlyA16 PRO 16 HD3 -0.08 0.18 0.07 -0.04 3.65 3.78 1rlyA16 ASN 17 H -0.15 -0.27 -1.36 -0.55 8.53 6.21 1rlyA16 ASN 17 HA 0.05 0.24 0.76 -0.75 4.76 5.06 1rlyA16 ASN 17 HB2 0.09 -0.05 -0.15 -0.04 2.88 2.73 1rlyA16 ASN 17 HB3 0.48 -0.05 -0.07 -0.04 2.79 3.11 1rlyA16 ASN 17 HD21 0.08 -0.06 -0.06 -0.04 7.03 6.94 1rlyA16 ASN 17 HD22 0.03 0.04 -0.01 -0.04 7.74 7.76 1rlyA16 HIS 18 H -0.40 -0.15 -0.13 -0.55 8.41 7.19 1rlyA16 HIS 18 HA -0.01 0.36 1.00 -0.75 4.63 5.23 1rlyA16 HIS 18 HB2 -0.01 -0.35 0.21 -0.04 3.26 3.07 1rlyA16 HIS 18 HB3 -0.01 0.17 0.07 -0.04 3.20 3.39 1rlyA16 HIS 18 HD2 -0.01 -0.07 -0.40 -0.04 6.97 6.44 1rlyA16 HIS 18 HE1 -0.02 -0.14 -0.03 -0.04 7.75 7.51 1rlyA16 PRO 19 HA -0.04 0.02 0.39 -0.51 4.44 4.30 1rlyA16 PRO 19 HB2 -0.00 0.06 0.12 -0.04 2.28 2.41 1rlyA16 PRO 19 HB3 -0.01 0.06 0.07 -0.04 2.02 2.09 1rlyA16 PRO 19 HG2 0.02 0.02 -0.05 -0.04 2.03 1.97 1rlyA16 PRO 19 HG3 0.01 0.07 -0.00 -0.04 2.03 2.06 1rlyA16 PRO 19 HD2 0.05 0.13 0.14 -0.04 3.68 3.96 1rlyA16 PRO 19 HD3 0.01 0.19 -0.21 -0.04 3.65 3.60 1rlyA16 ASP 20 H 0.05 -0.20 -1.29 -0.55 8.40 6.41 1rlyA16 ASP 20 HA 0.02 0.27 0.92 -0.75 4.63 5.08 1rlyA16 ASP 20 HB2 0.04 -0.05 -0.05 -0.04 2.71 2.61 1rlyA16 ASP 20 HB3 0.03 0.03 -0.09 -0.04 2.70 2.63 1rlyA16 ALA 21 H 0.13 -0.07 -0.05 -0.55 8.40 7.86 1rlyA16 ALA 21 HA 0.07 0.25 0.69 -0.75 4.34 4.60 1rlyA16 ALA 21 HB3 0.24 -0.02 0.10 -0.04 1.41 1.69 1rlyA16 ILE 22 H 0.02 0.32 -0.86 -0.55 8.25 7.18 1rlyA16 ILE 22 HA -0.04 -0.27 0.29 -0.75 4.18 3.41 1rlyA16 ILE 22 HB 0.00 0.04 0.08 -0.04 1.89 1.97 1rlyA16 ILE 22 HG12 -0.01 0.06 0.01 -0.04 1.49 1.51 1rlyA16 ILE 22 HG13 -0.00 -0.07 -0.07 -0.04 1.21 1.03 1rlyA16 ILE 22 HG23 -0.01 0.02 -0.18 -0.04 0.93 0.72 1rlyA16 ILE 22 HD13 0.01 0.01 0.09 -0.04 0.88 0.94 1rlyA16 LEU 23 H -0.07 -0.06 -0.14 -0.55 8.37 7.56 1rlyA16 LEU 23 HA 0.01 0.14 0.41 -0.75 4.35 4.16 1rlyA16 LEU 23 HB2 -0.04 -0.01 -0.07 -0.04 1.64 1.48 1rlyA16 LEU 23 HB3 -0.01 -0.13 -0.36 -0.04 1.64 1.10 1rlyA16 LEU 23 HG -0.04 -0.08 -0.50 -0.04 1.64 0.98 1rlyA16 LEU 23 HD13 -0.13 -0.02 -0.06 -0.04 0.93 0.68 1rlyA16 LEU 23 HD23 -0.03 -0.04 -0.40 -0.04 0.89 0.38 1rlyA16 VAL 24 H 0.02 0.31 0.28 -0.55 8.24 8.30 1rlyA16 VAL 24 HA 0.02 0.20 1.15 -0.75 4.13 4.75 1rlyA16 VAL 24 HB 0.05 -0.05 0.18 -0.04 2.12 2.26 1rlyA16 VAL 24 HG13 0.03 0.01 -0.10 -0.04 0.97 0.87 1rlyA16 VAL 24 HG23 0.03 0.05 -0.09 -0.04 0.95 0.90 1rlyA16 GLU 25 H 0.02 0.20 0.15 -0.55 8.60 8.43 1rlyA16 GLU 25 HA 0.02 0.03 0.53 -0.75 4.29 4.12 1rlyA16 GLU 25 HB2 0.01 -0.01 0.22 -0.04 2.09 2.27 1rlyA16 GLU 25 HB3 0.01 0.01 0.25 -0.04 1.99 2.22 1rlyA16 GLU 25 HG2 0.01 0.01 0.10 -0.04 2.34 2.42 1rlyA16 GLU 25 HG3 0.00 -0.03 0.07 -0.04 2.34 2.34 1rlyA16 ASP 26 H 0.05 0.07 0.52 -0.55 8.40 8.50 1rlyA16 ASP 26 HA 0.07 0.52 0.16 -0.75 4.63 4.64 1rlyA16 ASP 26 HB2 0.02 0.23 0.50 -0.04 2.71 3.41 1rlyA16 ASP 26 HB3 0.01 -0.34 0.15 -0.04 2.70 2.48 1rlyA16 TYR 27 H 0.06 -0.09 -0.03 -0.55 8.29 7.69 1rlyA16 TYR 27 HA 0.00 0.12 0.55 -0.75 4.56 4.48 1rlyA16 TYR 27 HB2 0.01 0.06 -0.01 -0.04 3.06 3.08 1rlyA16 TYR 27 HB3 0.01 -0.08 -0.45 -0.04 2.98 2.42 1rlyA16 TYR 27 HD2 0.00 -0.12 -0.16 -0.04 7.15 6.83 1rlyA16 TYR 27 HE2 0.00 -0.01 -0.08 -0.04 6.85 6.72 1rlyA16 ARG 28 H -0.05 0.20 0.03 -0.55 8.46 8.08 1rlyA16 ARG 28 HA -0.12 0.03 0.31 -0.75 4.34 3.81 1rlyA16 ARG 28 HB2 -0.19 -0.05 -0.24 -0.04 1.90 1.38 1rlyA16 ARG 28 HB3 -0.44 0.14 0.07 -0.04 1.80 1.53 1rlyA16 ARG 28 HG2 -0.12 0.03 0.08 -0.04 1.67 1.62 1rlyA16 ARG 28 HG3 -0.08 -0.02 0.07 -0.04 1.67 1.60 1rlyA16 ARG 28 HD2 -0.03 -0.00 0.00 -0.04 3.22 3.15 1rlyA16 ARG 28 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.14 1rlyA16 ALA 29 H -0.13 -0.10 -0.44 -0.55 8.40 7.18 1rlyA16 ALA 29 HA -0.07 -0.00 0.27 -0.75 4.34 3.78 1rlyA16 ALA 29 HB3 -0.10 0.00 0.08 -0.04 1.41 1.35 1rlyA16 GLY 30 H -0.04 -0.21 0.06 -0.55 8.43 7.69 1rlyA16 GLY 30 HA2 0.05 0.23 0.66 -0.51 4.01 4.45 1rlyA16 GLY 30 HA3 0.26 0.12 0.22 -0.51 4.01 4.10 1rlyA16 ASP 31 H 0.13 0.16 0.00 -0.55 8.40 8.15 1rlyA16 ASP 31 HA 0.04 0.09 0.35 -0.75 4.63 4.35 1rlyA16 ASP 31 HB2 0.03 -0.38 -0.09 -0.04 2.71 2.24 1rlyA16 ASP 31 HB3 0.02 0.04 -0.65 -0.04 2.70 2.08 1rlyA16 MET 32 H 0.04 -0.02 0.16 -0.55 8.47 8.10 1rlyA16 MET 32 HA 0.05 0.01 0.72 -0.75 4.52 4.54 1rlyA16 MET 32 HB2 0.00 -0.04 0.05 -0.04 2.15 2.12 1rlyA16 MET 32 HB3 0.00 -0.03 -0.26 -0.04 2.03 1.70 1rlyA16 MET 32 HG2 0.01 -0.05 -0.11 -0.04 2.63 2.44 1rlyA16 MET 32 HG3 0.02 0.20 -0.31 -0.04 2.56 2.43 1rlyA16 MET 32 HE3 -0.01 0.01 -0.10 -0.04 2.10 1.96 1rlyA16 ILE 33 H 0.06 1.06 0.30 -0.55 8.25 9.12 1rlyA16 ILE 33 HA -0.06 0.56 0.83 -0.75 4.18 4.76 1rlyA16 ILE 33 HB 0.15 0.12 -0.02 -0.04 1.89 2.10 1rlyA16 ILE 33 HG12 -0.22 0.10 -0.11 -0.04 1.49 1.22 1rlyA16 ILE 33 HG13 0.10 -0.03 -0.07 -0.04 1.21 1.17 1rlyA16 ILE 33 HG23 0.06 -0.03 -0.00 -0.04 0.93 0.91 1rlyA16 ILE 33 HD13 -0.04 -0.04 -0.31 -0.04 0.88 0.45 1rlyA16 CYS 34 H -0.03 0.48 0.04 -0.55 8.50 8.44 1rlyA16 CYS 34 HA 0.08 0.36 0.97 -0.75 4.58 5.24 1rlyA16 CYS 34 HB2 0.00 0.13 -0.07 -0.04 2.97 2.99 1rlyA16 CYS 34 HB3 0.17 -0.27 0.09 -0.04 2.97 2.92 1rlyA16 PRO 35 HA 0.02 0.08 0.24 -0.51 4.44 4.26 1rlyA16 PRO 35 HB2 0.02 0.03 -0.04 -0.04 2.28 2.25 1rlyA16 PRO 35 HB3 0.03 0.04 0.08 -0.04 2.02 2.12 1rlyA16 PRO 35 HG2 0.10 0.06 -0.02 -0.04 2.03 2.13 1rlyA16 PRO 35 HG3 0.05 0.10 -0.02 -0.04 2.03 2.11 1rlyA16 PRO 35 HD2 0.09 0.18 0.26 -0.04 3.68 4.16 1rlyA16 PRO 35 HD3 0.05 0.17 -0.06 -0.04 3.65 3.77 1rlyA16 GLU 36 H 0.09 -0.10 -1.40 -0.55 8.60 6.65 1rlyA16 GLU 36 HA -0.22 0.23 0.79 -0.75 4.29 4.34 1rlyA16 GLU 36 HB2 -3.24 -0.13 0.09 -0.04 2.09 -1.23 1rlyA16 GLU 36 HB3 -0.90 0.05 -0.02 -0.04 1.99 1.08 1rlyA16 GLU 36 HG2 -0.21 0.02 -0.13 -0.04 2.34 1.99 1rlyA16 GLU 36 HG3 -0.39 -0.08 0.01 -0.04 2.34 1.83 1rlyA16 CYS 37 H -0.01 -0.02 0.08 -0.55 8.50 8.01 1rlyA16 CYS 37 HA -0.04 0.29 0.85 -0.75 4.58 4.92 1rlyA16 CYS 37 HB2 0.03 0.05 0.19 -0.04 2.97 3.20 1rlyA16 CYS 37 HB3 0.04 0.02 0.04 -0.04 2.97 3.03 1rlyA16 GLY 38 H 0.00 0.40 -0.48 -0.55 8.43 7.80 1rlyA16 GLY 38 HA2 -0.03 -0.16 0.08 -0.51 4.01 3.39 1rlyA16 GLY 38 HA3 -0.05 0.01 0.22 -0.51 4.01 3.68 1rlyA16 LEU 39 H -0.00 -0.14 -0.51 -0.55 8.37 7.17 1rlyA16 LEU 39 HA -0.11 0.18 0.63 -0.75 4.35 4.30 1rlyA16 LEU 39 HB2 -0.04 0.02 0.18 -0.04 1.64 1.76 1rlyA16 LEU 39 HB3 -0.00 0.03 0.04 -0.04 1.64 1.66 1rlyA16 LEU 39 HG -0.04 -0.08 -0.46 -0.04 1.64 1.01 1rlyA16 LEU 39 HD13 -0.04 -0.07 -0.20 -0.04 0.93 0.58 1rlyA16 LEU 39 HD23 -0.03 -0.03 -0.05 -0.04 0.89 0.74 1rlyA16 VAL 40 H -0.08 0.25 0.26 -0.55 8.24 8.11 1rlyA16 VAL 40 HA -0.07 0.74 1.03 -0.75 4.13 5.08 1rlyA16 VAL 40 HB -0.07 0.02 0.04 -0.04 2.12 2.08 1rlyA16 VAL 40 HG13 0.08 -0.05 -0.04 -0.04 0.97 0.92 1rlyA16 VAL 40 HG23 -0.45 0.02 -0.40 -0.04 0.95 0.08 1rlyA16 VAL 41 H 0.00 -0.08 0.28 -0.55 8.24 7.88 1rlyA16 VAL 41 HA -0.01 0.15 0.84 -0.75 4.13 4.36 1rlyA16 VAL 41 HB -0.02 -0.02 -0.01 -0.04 2.12 2.03 1rlyA16 VAL 41 HG13 -0.01 -0.02 -0.12 -0.04 0.97 0.78 1rlyA16 VAL 41 HG23 -0.03 0.10 -0.11 -0.04 0.95 0.87 1rlyA16 GLY 42 H -0.00 0.21 0.19 -0.55 8.43 8.28 1rlyA16 GLY 42 HA2 0.00 0.02 0.31 -0.51 4.01 3.83 1rlyA16 GLY 42 HA3 0.01 0.24 0.93 -0.51 4.01 4.67 1rlyA16 ASP 43 H 0.01 0.14 0.00 -0.55 8.40 8.01 1rlyA16 ASP 43 HA 0.01 0.09 0.39 -0.75 4.63 4.36 1rlyA16 ASP 43 HB2 0.00 -0.07 -0.41 -0.04 2.71 2.19 1rlyA16 ASP 43 HB3 0.00 -0.04 0.06 -0.04 2.70 2.68 1rlyA16 ARG 44 H 0.00 0.05 0.06 -0.55 8.46 8.02 1rlyA16 ARG 44 HA -0.00 -0.05 0.39 -0.75 4.34 3.92 1rlyA16 ARG 44 HB2 -0.00 -0.03 0.03 -0.04 1.90 1.85 1rlyA16 ARG 44 HB3 -0.00 0.11 -0.42 -0.04 1.80 1.45 1rlyA16 ARG 44 HG2 -0.01 0.15 -0.41 -0.04 1.67 1.37 1rlyA16 ARG 44 HG3 -0.01 -0.11 -0.06 -0.04 1.67 1.45 1rlyA16 ARG 44 HD2 -0.01 0.08 -0.02 -0.04 3.22 3.24 1rlyA16 ARG 44 HD3 -0.01 0.00 -0.01 -0.04 3.22 3.16 1rlyA16 VAL 45 H -0.01 0.02 0.05 -0.55 8.24 7.76 1rlyA16 VAL 45 HA -0.00 0.32 0.90 -0.75 4.13 4.59 1rlyA16 VAL 45 HB -0.00 0.06 0.08 -0.04 2.12 2.22 1rlyA16 VAL 45 HG13 -0.00 0.06 -0.10 -0.04 0.97 0.89 1rlyA16 VAL 45 HG23 -0.00 0.01 0.06 -0.04 0.95 0.98 1rlyA16 ILE 46 H -0.01 0.10 0.11 -0.55 8.25 7.91 1rlyA16 ILE 46 HA -0.01 0.05 0.37 -0.75 4.18 3.84 1rlyA16 ILE 46 HB -0.01 -0.02 0.07 -0.04 1.89 1.89 1rlyA16 ILE 46 HG12 -0.02 -0.03 -0.16 -0.04 1.49 1.24 1rlyA16 ILE 46 HG13 -0.02 0.09 -0.25 -0.04 1.21 0.99 1rlyA16 ILE 46 HG23 -0.02 -0.03 -0.24 -0.04 0.93 0.61 1rlyA16 ILE 46 HD13 -0.01 0.00 -0.01 -0.04 0.88 0.81 1rlyA16 ASP 47 H -0.02 0.16 0.40 -0.55 8.40 8.39 1rlyA16 ASP 47 HA -0.02 0.03 0.40 -0.75 4.63 4.29 1rlyA16 ASP 47 HB2 -0.01 -0.03 -0.44 -0.04 2.71 2.18 1rlyA16 ASP 47 HB3 -0.02 0.00 0.43 -0.04 2.70 3.07 1rlyA16 VAL 48 H -0.03 0.09 0.12 -0.55 8.24 7.87 1rlyA16 VAL 48 HA -0.05 0.18 0.83 -0.75 4.13 4.34 1rlyA16 VAL 48 HB -0.04 0.00 -0.05 -0.04 2.12 1.99 1rlyA16 VAL 48 HG13 -0.04 -0.00 0.03 -0.04 0.97 0.91 1rlyA16 VAL 48 HG23 -0.07 -0.01 -0.04 -0.04 0.95 0.79 1rlyA16 GLY 49 H -0.09 0.13 0.04 -0.55 8.43 7.96 1rlyA16 GLY 49 HA2 -0.09 0.00 0.29 -0.51 4.01 3.71 1rlyA16 GLY 49 HA3 -0.06 0.17 0.56 -0.51 4.01 4.17 1rlyA16 SER 50 H -0.19 0.16 0.01 -0.55 8.46 7.89 1rlyA16 SER 50 HA -0.17 0.13 0.66 -0.75 4.49 4.36 1rlyA16 SER 50 HB2 -0.21 -0.01 0.12 -0.04 3.95 3.81 1rlyA16 SER 50 HB3 -0.13 0.13 -0.16 -0.04 3.93 3.73 1rlyA16 GLU 51 H -0.19 0.21 0.00 -0.55 8.60 8.07 1rlyA16 GLU 51 HA -0.65 0.17 0.75 -0.75 4.29 3.81 1rlyA16 GLU 51 HB2 -0.13 -0.07 0.08 -0.04 2.09 1.93 1rlyA16 GLU 51 HB3 -0.04 0.12 0.12 -0.04 1.99 2.15 1rlyA16 GLU 51 HG2 -0.14 0.03 0.13 -0.04 2.34 2.32 1rlyA16 GLU 51 HG3 -0.12 -0.04 0.03 -0.04 2.34 2.17 1rlyA16 TRP 52 H -0.35 -0.04 -0.52 -0.55 7.97 6.52 1rlyA16 TRP 52 HA -0.00 -0.03 0.32 -0.75 4.62 4.14 1rlyA16 TRP 52 HB2 -0.01 0.23 0.05 -0.04 3.23 3.47 1rlyA16 TRP 52 HB3 -0.01 -0.02 -0.04 -0.04 3.23 3.11 1rlyA16 TRP 52 HD1 -0.01 -0.02 -0.01 -0.04 7.22 7.14 1rlyA16 TRP 52 HE1 -0.01 -0.00 -0.01 -0.04 10.20 10.14 1rlyA16 TRP 52 HE3 -0.00 0.11 -0.10 -0.04 7.59 7.56 1rlyA16 TRP 52 HZ2 -0.00 -0.01 -0.00 -0.04 7.44 7.38 1rlyA16 TRP 52 HZ3 -0.00 -0.01 -0.01 -0.04 7.13 7.07 1rlyA16 TRP 52 HH2 -0.00 -0.01 -0.00 -0.04 7.19 7.13 1rlyA16 ARG 53 H 0.18 0.13 0.06 -0.55 8.46 8.28 1rlyA16 ARG 53 HA 0.11 0.22 0.91 -0.75 4.34 4.83 1rlyA16 ARG 53 HB2 0.08 -0.06 0.10 -0.04 1.90 1.98 1rlyA16 ARG 53 HB3 0.08 0.02 0.08 -0.04 1.80 1.94 1rlyA16 ARG 53 HG2 0.06 -0.00 -0.10 -0.04 1.67 1.59 1rlyA16 ARG 53 HG3 0.06 -0.00 -0.02 -0.04 1.67 1.67 1rlyA16 ARG 53 HD2 0.12 -0.02 -0.08 -0.04 3.22 3.21 1rlyA16 ARG 53 HD3 0.11 0.06 0.05 -0.04 3.22 3.39 1rlyA16 THR 54 H 0.11 0.39 0.16 -0.55 8.28 8.38 1rlyA16 THR 54 HA -0.18 0.12 0.52 -0.75 4.39 4.10 1rlyA16 THR 54 HB -0.14 -0.12 -0.04 -0.04 4.32 3.98 1rlyA16 THR 54 HG23 -0.12 0.06 0.02 -0.04 1.22 1.13 1rlyA16 PHE 55 H -0.67 0.17 -0.02 -0.55 8.34 7.27 1rlyA16 PHE 55 HA 0.02 0.17 0.76 -0.75 4.62 4.81 1rlyA16 PHE 55 HB2 0.01 0.03 0.21 -0.04 3.15 3.37 1rlyA16 PHE 55 HB3 0.02 0.04 -0.04 -0.04 3.06 3.04 1rlyA16 PHE 55 HD2 0.01 0.05 -0.06 -0.04 7.28 7.24 1rlyA16 PHE 55 HE2 0.01 0.00 -0.04 -0.04 7.38 7.31 1rlyA16 PHE 55 HZ 0.01 -0.01 -0.02 -0.04 7.32 7.25 1rlyA16 SER 56 H -0.05 0.04 -0.09 -0.55 8.46 7.82 1rlyA16 SER 56 HA -0.04 -0.08 0.39 -0.75 4.49 4.02 1rlyA16 SER 56 HB2 0.06 0.17 0.21 -0.04 3.95 4.36 1rlyA16 SER 56 HB3 0.02 -0.02 0.06 -0.04 3.93 3.95 1rlyA16 ASN 57 H -0.06 0.05 0.09 -0.55 8.53 8.06 1rlyA16 ASN 57 HA -0.10 0.11 0.45 -0.75 4.76 4.46 1rlyA16 ASN 57 HB2 -0.08 -0.01 0.12 -0.04 2.88 2.87 1rlyA16 ASN 57 HB3 -0.05 0.12 0.03 -0.04 2.79 2.85 1rlyA16 ASN 57 HD21 -0.05 0.05 0.05 -0.04 7.03 7.05 1rlyA16 ASN 57 HD22 -0.05 0.04 0.05 -0.04 7.74 7.74 1rlyA16 ASP 58 H -0.03 0.04 0.15 -0.55 8.40 8.02 1rlyA16 ASP 58 HA 0.01 0.22 0.65 -0.75 4.63 4.76 1rlyA16 ASP 58 HB2 0.01 0.01 0.10 -0.04 2.71 2.78 1rlyA16 ASP 58 HB3 -0.00 -0.04 0.04 -0.04 2.70 2.66 1rlyA16 LYS 59 H -0.02 -0.05 -0.05 -0.55 8.42 7.75 1rlyA16 LYS 59 HA -0.01 0.26 0.56 -0.75 4.32 4.38 1rlyA16 LYS 59 HB2 -0.02 -0.06 0.06 -0.04 1.87 1.82 1rlyA16 LYS 59 HB3 -0.02 0.03 0.05 -0.04 1.79 1.81 1rlyA16 LYS 59 HG2 -0.01 0.01 0.01 -0.04 1.46 1.43 1rlyA16 LYS 59 HG3 -0.01 0.07 -0.00 -0.04 1.46 1.48 1rlyA16 LYS 59 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 1rlyA16 LYS 59 HD3 -0.01 0.03 -0.02 -0.04 1.68 1.64 1rlyA16 LYS 59 HE2 -0.00 0.03 -0.06 -0.04 2.99 2.92 1rlyA16 LYS 59 HE3 -0.01 0.06 -0.25 -0.04 2.99 2.76