============================================================================= 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 0.101 -13.825 0.841 -99.200 -91.000 TYR 26 0.840 10.672 -7.215 0.634 -99.200 -91.000 TRP 51 1.040 10.236 21.673 8.006 -99.200 -91.000 TRP6 51 1.020 9.335 23.825 8.353 -99.200 -91.000 PHE 54 1.000 10.605 14.601 17.220 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rlyA19 ALA 2 HA 0.00 -0.08 0.20 -0.75 4.34 3.70 1rlyA19 ALA 2 HB3 0.00 -0.01 -0.00 -0.04 1.41 1.36 1rlyA19 SER 3 H 0.00 0.11 0.05 -0.55 8.46 8.07 1rlyA19 SER 3 HA 0.00 0.10 0.62 -0.75 4.49 4.45 1rlyA19 SER 3 HB2 0.00 -0.03 0.18 -0.04 3.95 4.06 1rlyA19 SER 3 HB3 0.00 0.02 0.02 -0.04 3.93 3.92 1rlyA19 THR 4 H 0.00 0.16 0.20 -0.55 8.28 8.09 1rlyA19 THR 4 HA 0.00 0.16 0.75 -0.75 4.39 4.54 1rlyA19 THR 4 HB 0.00 -0.02 -0.05 -0.04 4.32 4.21 1rlyA19 THR 4 HG23 0.00 -0.01 -0.24 -0.04 1.22 0.93 1rlyA19 SER 5 H 0.00 0.10 0.18 -0.55 8.46 8.19 1rlyA19 SER 5 HA 0.00 0.05 0.57 -0.75 4.49 4.36 1rlyA19 SER 5 HB2 0.00 0.00 0.20 -0.04 3.95 4.11 1rlyA19 SER 5 HB3 0.00 0.06 -0.04 -0.04 3.93 3.91 1rlyA19 ARG 6 H 0.00 0.14 0.20 -0.55 8.46 8.25 1rlyA19 ARG 6 HA -0.00 0.20 0.89 -0.75 4.34 4.68 1rlyA19 ARG 6 HB2 -0.00 0.05 0.16 -0.04 1.90 2.06 1rlyA19 ARG 6 HB3 -0.00 -0.01 0.06 -0.04 1.80 1.80 1rlyA19 ARG 6 HG2 -0.00 -0.02 -0.03 -0.04 1.67 1.58 1rlyA19 ARG 6 HG3 -0.00 0.04 -0.17 -0.04 1.67 1.49 1rlyA19 ARG 6 HD2 0.00 0.06 -0.10 -0.04 3.22 3.14 1rlyA19 ARG 6 HD3 -0.00 -0.02 -0.01 -0.04 3.22 3.15 1rlyA19 LEU 7 H -0.00 0.13 0.20 -0.55 8.37 8.15 1rlyA19 LEU 7 HA -0.00 0.25 0.91 -0.75 4.35 4.76 1rlyA19 LEU 7 HB2 -0.00 -0.02 0.02 -0.04 1.64 1.60 1rlyA19 LEU 7 HB3 -0.00 -0.04 -0.06 -0.04 1.64 1.50 1rlyA19 LEU 7 HG -0.00 0.08 -0.05 -0.04 1.64 1.63 1rlyA19 LEU 7 HD13 -0.00 0.01 -0.04 -0.04 0.93 0.86 1rlyA19 LEU 7 HD23 -0.00 0.00 0.01 -0.04 0.89 0.86 1rlyA19 ASP 8 H -0.00 0.21 0.00 -0.55 8.40 8.06 1rlyA19 ASP 8 HA -0.00 0.15 0.80 -0.75 4.63 4.83 1rlyA19 ASP 8 HB2 -0.00 0.02 0.15 -0.04 2.71 2.84 1rlyA19 ASP 8 HB3 -0.00 0.05 -0.10 -0.04 2.70 2.61 1rlyA19 ALA 9 H -0.00 0.14 -0.16 -0.55 8.40 7.84 1rlyA19 ALA 9 HA -0.00 0.20 0.60 -0.75 4.34 4.38 1rlyA19 ALA 9 HB3 -0.00 0.02 -0.02 -0.04 1.41 1.37 1rlyA19 LEU 10 H -0.00 0.08 0.00 -0.55 8.37 7.90 1rlyA19 LEU 10 HA -0.00 0.04 0.49 -0.75 4.35 4.12 1rlyA19 LEU 10 HB2 0.00 -0.05 0.15 -0.04 1.64 1.70 1rlyA19 LEU 10 HB3 0.00 0.04 0.03 -0.04 1.64 1.67 1rlyA19 LEU 10 HG 0.00 -0.02 0.04 -0.04 1.64 1.61 1rlyA19 LEU 10 HD13 0.00 -0.00 0.02 -0.04 0.93 0.91 1rlyA19 LEU 10 HD23 0.00 0.00 -0.01 -0.04 0.89 0.84 1rlyA19 PRO 11 HA -0.00 0.10 0.49 -0.51 4.44 4.51 1rlyA19 PRO 11 HB2 -0.00 -0.05 0.12 -0.04 2.28 2.31 1rlyA19 PRO 11 HB3 0.00 0.00 0.08 -0.04 2.02 2.06 1rlyA19 PRO 11 HG2 -0.00 0.21 -0.06 -0.04 2.03 2.13 1rlyA19 PRO 11 HG3 0.00 0.00 0.03 -0.04 2.03 2.02 1rlyA19 PRO 11 HD2 -0.00 0.00 0.03 -0.04 3.68 3.67 1rlyA19 PRO 11 HD3 0.00 0.06 0.14 -0.04 3.65 3.81 1rlyA19 ARG 12 H -0.00 0.04 0.07 -0.55 8.46 8.01 1rlyA19 ARG 12 HA -0.01 0.16 0.45 -0.75 4.34 4.19 1rlyA19 ARG 12 HB2 -0.01 0.03 0.06 -0.04 1.90 1.94 1rlyA19 ARG 12 HB3 -0.02 -0.17 0.13 -0.04 1.80 1.71 1rlyA19 ARG 12 HG2 -0.01 -0.02 0.03 -0.04 1.67 1.63 1rlyA19 ARG 12 HG3 -0.01 0.06 -0.04 -0.04 1.67 1.64 1rlyA19 ARG 12 HD2 -0.01 0.01 -0.08 -0.04 3.22 3.10 1rlyA19 ARG 12 HD3 -0.00 -0.03 -0.09 -0.04 3.22 3.06 1rlyA19 VAL 13 H -0.02 -0.03 0.16 -0.55 8.24 7.79 1rlyA19 VAL 13 HA -0.01 0.24 0.82 -0.75 4.13 4.42 1rlyA19 VAL 13 HB -0.02 -0.04 -0.08 -0.04 2.12 1.94 1rlyA19 VAL 13 HG13 -0.01 0.01 0.01 -0.04 0.97 0.94 1rlyA19 VAL 13 HG23 -0.01 0.02 -0.25 -0.04 0.95 0.67 1rlyA19 THR 14 H -0.03 0.04 0.18 -0.55 8.28 7.92 1rlyA19 THR 14 HA -0.05 -0.00 0.24 -0.75 4.39 3.83 1rlyA19 THR 14 HB -0.06 -0.31 0.17 -0.04 4.32 4.08 1rlyA19 THR 14 HG23 -0.02 0.03 0.07 -0.04 1.22 1.26 1rlyA19 CYS 15 H -0.15 0.40 -0.03 -0.55 8.50 8.17 1rlyA19 CYS 15 HA -0.20 0.27 0.85 -0.75 4.58 4.74 1rlyA19 CYS 15 HB2 -0.67 0.23 0.11 -0.04 2.97 2.59 1rlyA19 CYS 15 HB3 -1.02 -0.49 0.14 -0.04 2.97 1.55 1rlyA19 PRO 16 HA -0.04 0.15 0.32 -0.51 4.44 4.36 1rlyA19 PRO 16 HB2 -0.02 0.07 0.20 -0.04 2.28 2.49 1rlyA19 PRO 16 HB3 -0.03 0.06 0.09 -0.04 2.02 2.10 1rlyA19 PRO 16 HG2 -0.03 0.03 -0.04 -0.04 2.03 1.94 1rlyA19 PRO 16 HG3 -0.03 0.07 0.07 -0.04 2.03 2.10 1rlyA19 PRO 16 HD2 -0.13 0.01 0.16 -0.04 3.68 3.68 1rlyA19 PRO 16 HD3 -0.08 0.24 0.20 -0.04 3.65 3.97 1rlyA19 ASN 17 H -0.10 -0.04 -1.45 -0.55 8.53 6.39 1rlyA19 ASN 17 HA 0.06 0.18 0.53 -0.75 4.76 4.77 1rlyA19 ASN 17 HB2 0.09 -0.04 -0.29 -0.04 2.88 2.60 1rlyA19 ASN 17 HB3 0.45 -0.06 -0.07 -0.04 2.79 3.06 1rlyA19 ASN 17 HD21 0.09 -0.05 -0.06 -0.04 7.03 6.97 1rlyA19 ASN 17 HD22 0.04 0.03 0.01 -0.04 7.74 7.78 1rlyA19 HIS 18 H -0.26 -0.17 -0.17 -0.55 8.41 7.27 1rlyA19 HIS 18 HA -0.01 0.34 0.96 -0.75 4.63 5.17 1rlyA19 HIS 18 HB2 -0.01 -0.34 0.23 -0.04 3.26 3.10 1rlyA19 HIS 18 HB3 -0.01 0.19 0.08 -0.04 3.20 3.41 1rlyA19 HIS 18 HD2 -0.01 -0.07 -0.43 -0.04 6.97 6.41 1rlyA19 HIS 18 HE1 -0.04 -0.18 0.05 -0.04 7.75 7.54 1rlyA19 PRO 19 HA -0.03 0.01 0.36 -0.51 4.44 4.27 1rlyA19 PRO 19 HB2 -0.00 0.07 0.03 -0.04 2.28 2.34 1rlyA19 PRO 19 HB3 -0.01 0.05 0.05 -0.04 2.02 2.06 1rlyA19 PRO 19 HG2 0.02 0.03 -0.03 -0.04 2.03 2.01 1rlyA19 PRO 19 HG3 0.01 0.08 -0.01 -0.04 2.03 2.07 1rlyA19 PRO 19 HD2 0.05 0.15 0.12 -0.04 3.68 3.96 1rlyA19 PRO 19 HD3 0.01 0.16 -0.13 -0.04 3.65 3.65 1rlyA19 ASP 20 H 0.06 -0.14 -0.86 -0.55 8.40 6.90 1rlyA19 ASP 20 HA 0.02 0.27 0.89 -0.75 4.63 5.06 1rlyA19 ASP 20 HB2 0.04 -0.03 -0.01 -0.04 2.71 2.67 1rlyA19 ASP 20 HB3 0.02 0.04 0.04 -0.04 2.70 2.76 1rlyA19 ALA 21 H 0.12 -0.00 -0.11 -0.55 8.40 7.86 1rlyA19 ALA 21 HA 0.06 0.27 0.79 -0.75 4.34 4.71 1rlyA19 ALA 21 HB3 0.21 -0.02 0.08 -0.04 1.41 1.65 1rlyA19 ILE 22 H 0.03 0.49 -0.49 -0.55 8.25 7.73 1rlyA19 ILE 22 HA -0.02 -0.13 0.27 -0.75 4.18 3.54 1rlyA19 ILE 22 HB 0.00 0.03 0.04 -0.04 1.89 1.93 1rlyA19 ILE 22 HG12 0.01 0.01 0.13 -0.04 1.49 1.60 1rlyA19 ILE 22 HG13 0.00 -0.01 0.04 -0.04 1.21 1.21 1rlyA19 ILE 22 HG23 -0.01 0.02 -0.08 -0.04 0.93 0.82 1rlyA19 ILE 22 HD13 0.00 -0.04 -0.07 -0.04 0.88 0.74 1rlyA19 LEU 23 H -0.06 -0.07 0.06 -0.55 8.37 7.76 1rlyA19 LEU 23 HA -0.00 0.12 0.30 -0.75 4.35 4.01 1rlyA19 LEU 23 HB2 -0.03 -0.04 -0.11 -0.04 1.64 1.42 1rlyA19 LEU 23 HB3 -0.01 0.03 -0.36 -0.04 1.64 1.25 1rlyA19 LEU 23 HG -0.04 -0.11 -0.18 -0.04 1.64 1.27 1rlyA19 LEU 23 HD13 -0.14 0.02 -0.16 -0.04 0.93 0.61 1rlyA19 LEU 23 HD23 -0.02 -0.01 -0.35 -0.04 0.89 0.47 1rlyA19 VAL 24 H 0.00 0.62 0.34 -0.55 8.24 8.65 1rlyA19 VAL 24 HA 0.01 0.22 0.93 -0.75 4.13 4.54 1rlyA19 VAL 24 HB 0.02 -0.06 0.02 -0.04 2.12 2.06 1rlyA19 VAL 24 HG13 0.02 0.01 -0.05 -0.04 0.97 0.91 1rlyA19 VAL 24 HG23 0.01 0.04 -0.01 -0.04 0.95 0.94 1rlyA19 GLU 25 H 0.02 0.16 0.12 -0.55 8.60 8.35 1rlyA19 GLU 25 HA 0.03 0.14 0.63 -0.75 4.29 4.33 1rlyA19 GLU 25 HB2 0.02 -0.06 0.22 -0.04 2.09 2.23 1rlyA19 GLU 25 HB3 0.02 0.03 0.14 -0.04 1.99 2.14 1rlyA19 GLU 25 HG2 0.02 0.09 0.00 -0.04 2.34 2.41 1rlyA19 GLU 25 HG3 0.01 -0.04 0.01 -0.04 2.34 2.28 1rlyA19 ASP 26 H 0.05 0.24 0.40 -0.55 8.40 8.55 1rlyA19 ASP 26 HA 0.05 0.09 -0.08 -0.75 4.63 3.95 1rlyA19 ASP 26 HB2 0.07 -0.35 0.15 -0.04 2.71 2.53 1rlyA19 ASP 26 HB3 0.04 0.28 0.53 -0.04 2.70 3.51 1rlyA19 TYR 27 H 0.09 0.10 -0.02 -0.55 8.29 7.91 1rlyA19 TYR 27 HA 0.01 0.01 0.29 -0.75 4.56 4.12 1rlyA19 TYR 27 HB2 0.01 -0.03 -0.27 -0.04 3.06 2.72 1rlyA19 TYR 27 HB3 0.01 0.29 0.16 -0.04 2.98 3.40 1rlyA19 TYR 27 HD2 0.01 0.04 -0.09 -0.04 7.15 7.08 1rlyA19 TYR 27 HE2 0.01 0.04 0.01 -0.04 6.85 6.87 1rlyA19 ARG 28 H -1.23 0.16 0.07 -0.55 8.46 6.91 1rlyA19 ARG 28 HA -0.28 -0.02 0.33 -0.75 4.34 3.62 1rlyA19 ARG 28 HB2 -1.18 0.03 0.13 -0.04 1.90 0.84 1rlyA19 ARG 28 HB3 -0.20 0.06 0.14 -0.04 1.80 1.76 1rlyA19 ARG 28 HG2 -0.36 -0.04 0.08 -0.04 1.67 1.31 1rlyA19 ARG 28 HG3 -0.25 0.04 0.05 -0.04 1.67 1.47 1rlyA19 ARG 28 HD2 -0.09 0.02 -0.01 -0.04 3.22 3.10 1rlyA19 ARG 28 HD3 -0.12 0.03 -0.08 -0.04 3.22 3.01 1rlyA19 ALA 29 H -0.08 0.01 0.03 -0.55 8.40 7.82 1rlyA19 ALA 29 HA -0.02 0.01 0.31 -0.75 4.34 3.88 1rlyA19 ALA 29 HB3 0.01 0.02 0.17 -0.04 1.41 1.57 1rlyA19 GLY 30 H -0.01 0.55 -0.07 -0.55 8.43 8.36 1rlyA19 GLY 30 HA2 0.02 -0.09 0.24 -0.51 4.01 3.67 1rlyA19 GLY 30 HA3 0.01 0.09 0.45 -0.51 4.01 4.04 1rlyA19 ASP 31 H 0.04 0.05 -0.79 -0.55 8.40 7.16 1rlyA19 ASP 31 HA 0.03 0.15 0.46 -0.75 4.63 4.50 1rlyA19 ASP 31 HB2 0.05 -0.31 -0.01 -0.04 2.71 2.40 1rlyA19 ASP 31 HB3 0.03 -0.09 -0.84 -0.04 2.70 1.76 1rlyA19 MET 32 H 0.06 -0.16 0.32 -0.55 8.47 8.13 1rlyA19 MET 32 HA 0.05 -0.09 1.14 -0.75 4.52 4.86 1rlyA19 MET 32 HB2 0.02 -0.10 0.03 -0.04 2.15 2.05 1rlyA19 MET 32 HB3 0.01 -0.08 -0.23 -0.04 2.03 1.68 1rlyA19 MET 32 HG2 0.01 -0.05 -0.56 -0.04 2.63 1.99 1rlyA19 MET 32 HG3 0.02 0.16 -0.29 -0.04 2.56 2.42 1rlyA19 MET 32 HE3 -0.01 0.00 -0.24 -0.04 2.10 1.81 1rlyA19 ILE 33 H 0.02 0.64 0.31 -0.55 8.25 8.67 1rlyA19 ILE 33 HA -0.04 0.46 0.87 -0.75 4.18 4.72 1rlyA19 ILE 33 HB 0.05 0.11 -0.16 -0.04 1.89 1.85 1rlyA19 ILE 33 HG12 -0.63 0.30 0.01 -0.04 1.49 1.13 1rlyA19 ILE 33 HG13 -1.54 -0.11 -0.07 -0.04 1.21 -0.55 1rlyA19 ILE 33 HG23 -0.08 -0.04 -0.11 -0.04 0.93 0.66 1rlyA19 ILE 33 HD13 -0.35 -0.08 -0.27 -0.04 0.88 0.14 1rlyA19 CYS 34 H -0.03 0.34 -0.13 -0.55 8.50 8.13 1rlyA19 CYS 34 HA 0.06 0.29 0.69 -0.75 4.58 4.87 1rlyA19 CYS 34 HB2 0.01 0.12 0.05 -0.04 2.97 3.12 1rlyA19 CYS 34 HB3 0.18 -0.45 0.37 -0.04 2.97 3.02 1rlyA19 PRO 35 HA -0.08 0.09 0.18 -0.51 4.44 4.12 1rlyA19 PRO 35 HB2 -0.03 0.04 -0.03 -0.04 2.28 2.22 1rlyA19 PRO 35 HB3 -0.03 0.04 0.06 -0.04 2.02 2.05 1rlyA19 PRO 35 HG2 0.05 -0.02 -0.07 -0.04 2.03 1.96 1rlyA19 PRO 35 HG3 0.01 0.09 -0.03 -0.04 2.03 2.07 1rlyA19 PRO 35 HD2 0.05 0.11 0.24 -0.04 3.68 4.04 1rlyA19 PRO 35 HD3 -0.01 0.24 0.10 -0.04 3.65 3.94 1rlyA19 GLU 36 H 0.02 -0.15 -1.24 -0.55 8.60 6.68 1rlyA19 GLU 36 HA -0.25 0.26 0.83 -0.75 4.29 4.38 1rlyA19 GLU 36 HB2 -2.65 -0.11 0.09 -0.04 2.09 -0.62 1rlyA19 GLU 36 HB3 -1.05 0.05 -0.02 -0.04 1.99 0.92 1rlyA19 GLU 36 HG2 -0.21 -0.05 -0.06 -0.04 2.34 1.99 1rlyA19 GLU 36 HG3 -0.31 0.00 -0.02 -0.04 2.34 1.98 1rlyA19 CYS 37 H -0.08 -0.09 0.16 -0.55 8.50 7.94 1rlyA19 CYS 37 HA -0.05 0.28 0.83 -0.75 4.58 4.89 1rlyA19 CYS 37 HB2 0.05 0.07 0.06 -0.04 2.97 3.10 1rlyA19 CYS 37 HB3 0.08 0.03 0.04 -0.04 2.97 3.08 1rlyA19 GLY 38 H 0.06 0.07 0.27 -0.55 8.43 8.28 1rlyA19 GLY 38 HA2 -0.11 -0.07 0.09 -0.51 4.01 3.41 1rlyA19 GLY 38 HA3 -0.12 0.10 0.40 -0.51 4.01 3.88 1rlyA19 LEU 39 H 0.03 -0.14 0.01 -0.55 8.37 7.73 1rlyA19 LEU 39 HA 0.03 0.18 0.39 -0.75 4.35 4.19 1rlyA19 LEU 39 HB2 0.02 0.06 0.20 -0.04 1.64 1.89 1rlyA19 LEU 39 HB3 0.03 -0.03 0.09 -0.04 1.64 1.70 1rlyA19 LEU 39 HG 0.00 -0.08 -0.30 -0.04 1.64 1.22 1rlyA19 LEU 39 HD13 -0.00 0.01 -0.13 -0.04 0.93 0.76 1rlyA19 LEU 39 HD23 -0.02 -0.02 0.02 -0.04 0.89 0.82 1rlyA19 VAL 40 H 0.03 0.29 0.25 -0.55 8.24 8.26 1rlyA19 VAL 40 HA 0.06 1.07 0.98 -0.75 4.13 5.48 1rlyA19 VAL 40 HB 0.07 -0.09 -0.00 -0.04 2.12 2.06 1rlyA19 VAL 40 HG13 0.07 -0.02 -0.12 -0.04 0.97 0.86 1rlyA19 VAL 40 HG23 0.23 0.06 -0.28 -0.04 0.95 0.93 1rlyA19 VAL 41 H 0.04 0.05 0.30 -0.55 8.24 8.08 1rlyA19 VAL 41 HA 0.01 0.08 0.74 -0.75 4.13 4.20 1rlyA19 VAL 41 HB 0.00 -0.00 -0.07 -0.04 2.12 2.00 1rlyA19 VAL 41 HG13 0.00 -0.03 -0.07 -0.04 0.97 0.82 1rlyA19 VAL 41 HG23 -0.01 0.09 -0.10 -0.04 0.95 0.90 1rlyA19 GLY 42 H 0.01 0.05 0.18 -0.55 8.43 8.12 1rlyA19 GLY 42 HA2 0.01 0.08 0.26 -0.51 4.01 3.85 1rlyA19 GLY 42 HA3 0.01 0.31 0.90 -0.51 4.01 4.71 1rlyA19 ASP 43 H 0.01 -0.08 0.12 -0.55 8.40 7.90 1rlyA19 ASP 43 HA 0.01 0.07 0.32 -0.75 4.63 4.28 1rlyA19 ASP 43 HB2 0.01 -0.08 0.16 -0.04 2.71 2.75 1rlyA19 ASP 43 HB3 0.01 0.08 -0.05 -0.04 2.70 2.70 1rlyA19 ARG 44 H 0.01 -0.05 -0.60 -0.55 8.46 7.27 1rlyA19 ARG 44 HA 0.00 0.07 0.59 -0.75 4.34 4.25 1rlyA19 ARG 44 HB2 0.00 -0.11 0.05 -0.04 1.90 1.81 1rlyA19 ARG 44 HB3 0.00 0.09 0.14 -0.04 1.80 2.00 1rlyA19 ARG 44 HG2 0.00 0.01 0.05 -0.04 1.67 1.69 1rlyA19 ARG 44 HG3 0.00 0.02 0.05 -0.04 1.67 1.69 1rlyA19 ARG 44 HD2 0.00 -0.03 -0.02 -0.04 3.22 3.13 1rlyA19 ARG 44 HD3 0.00 -0.01 0.01 -0.04 3.22 3.18 1rlyA19 VAL 45 H 0.01 0.25 -0.58 -0.55 8.24 7.36 1rlyA19 VAL 45 HA 0.01 0.05 0.23 -0.75 4.13 3.66 1rlyA19 VAL 45 HB 0.01 0.07 -0.02 -0.04 2.12 2.13 1rlyA19 VAL 45 HG13 0.01 0.03 0.08 -0.04 0.97 1.05 1rlyA19 VAL 45 HG23 0.00 0.03 -0.20 -0.04 0.95 0.74 1rlyA19 ILE 46 H 0.01 -0.02 0.14 -0.55 8.25 7.83 1rlyA19 ILE 46 HA 0.01 0.16 0.59 -0.75 4.18 4.19 1rlyA19 ILE 46 HB 0.01 0.13 -0.17 -0.04 1.89 1.82 1rlyA19 ILE 46 HG12 0.01 -0.02 -0.03 -0.04 1.49 1.42 1rlyA19 ILE 46 HG13 0.01 -0.05 -0.14 -0.04 1.21 0.99 1rlyA19 ILE 46 HG23 0.02 0.00 0.00 -0.04 0.93 0.91 1rlyA19 ILE 46 HD13 0.01 0.01 0.07 -0.04 0.88 0.93 1rlyA19 ASP 47 H 0.01 0.05 0.17 -0.55 8.40 8.09 1rlyA19 ASP 47 HA 0.02 0.05 0.53 -0.75 4.63 4.47 1rlyA19 ASP 47 HB2 0.02 0.02 0.14 -0.04 2.71 2.85 1rlyA19 ASP 47 HB3 0.02 -0.04 0.17 -0.04 2.70 2.80 1rlyA19 VAL 48 H 0.02 0.12 0.26 -0.55 8.24 8.09 1rlyA19 VAL 48 HA 0.01 0.06 0.49 -0.75 4.13 3.93 1rlyA19 VAL 48 HB 0.01 0.06 0.12 -0.04 2.12 2.28 1rlyA19 VAL 48 HG13 0.02 -0.02 0.03 -0.04 0.97 0.96 1rlyA19 VAL 48 HG23 0.00 0.05 -0.00 -0.04 0.95 0.96 1rlyA19 GLY 49 H 0.00 0.14 0.13 -0.55 8.43 8.16 1rlyA19 GLY 49 HA2 0.02 0.20 0.84 -0.51 4.01 4.56 1rlyA19 GLY 49 HA3 0.00 0.04 0.31 -0.51 4.01 3.85 1rlyA19 SER 50 H -0.02 0.17 0.13 -0.55 8.46 8.20 1rlyA19 SER 50 HA -0.09 0.01 0.35 -0.75 4.49 4.01 1rlyA19 SER 50 HB2 -0.05 -0.02 -0.01 -0.04 3.95 3.83 1rlyA19 SER 50 HB3 -0.04 0.24 -0.07 -0.04 3.93 4.02 1rlyA19 GLU 51 H 0.00 0.02 -0.36 -0.55 8.60 7.72 1rlyA19 GLU 51 HA -0.02 0.24 0.77 -0.75 4.29 4.53 1rlyA19 GLU 51 HB2 0.02 0.15 -0.31 -0.04 2.09 1.91 1rlyA19 GLU 51 HB3 0.06 -0.04 -0.06 -0.04 1.99 1.92 1rlyA19 GLU 51 HG2 0.05 -0.01 0.13 -0.04 2.34 2.47 1rlyA19 GLU 51 HG3 0.02 0.06 -0.00 -0.04 2.34 2.37 1rlyA19 TRP 52 H 0.01 0.03 -0.08 -0.55 7.97 7.38 1rlyA19 TRP 52 HA -0.02 0.03 0.35 -0.75 4.62 4.22 1rlyA19 TRP 52 HB2 -0.02 0.10 -0.46 -0.04 3.23 2.80 1rlyA19 TRP 52 HB3 -0.04 -0.00 -0.00 -0.04 3.23 3.14 1rlyA19 TRP 52 HD1 -0.03 0.01 0.03 -0.04 7.22 7.19 1rlyA19 TRP 52 HE1 -0.02 0.00 -0.02 -0.04 10.20 10.12 1rlyA19 TRP 52 HE3 -0.02 0.03 -0.08 -0.04 7.59 7.47 1rlyA19 TRP 52 HZ2 -0.02 -0.00 -0.03 -0.04 7.44 7.35 1rlyA19 TRP 52 HZ3 -0.02 0.01 -0.04 -0.04 7.13 7.04 1rlyA19 TRP 52 HH2 -0.02 0.00 -0.03 -0.04 7.19 7.11 1rlyA19 ARG 53 H 0.22 0.73 0.21 -0.55 8.46 9.06 1rlyA19 ARG 53 HA 0.08 0.02 0.36 -0.75 4.34 4.05 1rlyA19 ARG 53 HB2 0.09 -0.12 -0.48 -0.04 1.90 1.34 1rlyA19 ARG 53 HB3 0.08 0.07 0.34 -0.04 1.80 2.25 1rlyA19 ARG 53 HG2 0.06 0.00 -0.01 -0.04 1.67 1.68 1rlyA19 ARG 53 HG3 0.06 0.01 -0.02 -0.04 1.67 1.67 1rlyA19 ARG 53 HD2 0.08 -0.02 -0.09 -0.04 3.22 3.14 1rlyA19 ARG 53 HD3 0.06 0.05 -0.19 -0.04 3.22 3.10 1rlyA19 THR 54 H -0.00 0.14 0.17 -0.55 8.28 8.04 1rlyA19 THR 54 HA -0.25 0.26 0.91 -0.75 4.39 4.55 1rlyA19 THR 54 HB -0.22 -0.07 -0.03 -0.04 4.32 3.95 1rlyA19 THR 54 HG23 -0.56 -0.01 -0.04 -0.04 1.22 0.57 1rlyA19 PHE 55 H -0.97 0.20 0.08 -0.55 8.34 7.09 1rlyA19 PHE 55 HA -0.01 0.17 0.81 -0.75 4.62 4.84 1rlyA19 PHE 55 HB2 -0.01 0.02 0.24 -0.04 3.15 3.35 1rlyA19 PHE 55 HB3 -0.01 0.00 0.06 -0.04 3.06 3.07 1rlyA19 PHE 55 HD2 -0.02 0.05 0.04 -0.04 7.28 7.32 1rlyA19 PHE 55 HE2 -0.02 -0.01 0.02 -0.04 7.38 7.34 1rlyA19 PHE 55 HZ -0.02 -0.02 0.02 -0.04 7.32 7.25 1rlyA19 SER 56 H -0.09 0.08 -0.53 -0.55 8.46 7.37 1rlyA19 SER 56 HA -0.06 -0.02 0.30 -0.75 4.49 3.96 1rlyA19 SER 56 HB2 0.07 0.19 0.14 -0.04 3.95 4.30 1rlyA19 SER 56 HB3 0.01 -0.01 0.11 -0.04 3.93 4.01 1rlyA19 ASN 57 H -0.04 0.16 0.11 -0.55 8.53 8.21 1rlyA19 ASN 57 HA -0.03 0.24 0.82 -0.75 4.76 5.04 1rlyA19 ASN 57 HB2 -0.12 -0.01 -0.08 -0.04 2.88 2.62 1rlyA19 ASN 57 HB3 -0.07 -0.05 0.06 -0.04 2.79 2.68 1rlyA19 ASN 57 HD21 -0.12 0.00 0.01 -0.04 7.03 6.88 1rlyA19 ASN 57 HD22 -0.12 0.04 0.01 -0.04 7.74 7.63 1rlyA19 ASP 58 H -0.03 0.04 0.15 -0.55 8.40 8.02 1rlyA19 ASP 58 HA -0.00 0.23 0.83 -0.75 4.63 4.94 1rlyA19 ASP 58 HB2 0.00 0.01 0.05 -0.04 2.71 2.72 1rlyA19 ASP 58 HB3 -0.01 -0.03 0.03 -0.04 2.70 2.65 1rlyA19 LYS 59 H -0.03 -0.09 0.02 -0.55 8.42 7.77 1rlyA19 LYS 59 HA -0.02 0.19 0.35 -0.75 4.32 4.08 1rlyA19 LYS 59 HB2 -0.05 -0.03 0.08 -0.04 1.87 1.83 1rlyA19 LYS 59 HB3 -0.03 0.06 0.05 -0.04 1.79 1.83 1rlyA19 LYS 59 HG2 -0.02 0.04 0.01 -0.04 1.46 1.45 1rlyA19 LYS 59 HG3 -0.02 0.04 -0.04 -0.04 1.46 1.39 1rlyA19 LYS 59 HD2 -0.05 -0.00 0.04 -0.04 1.69 1.64 1rlyA19 LYS 59 HD3 -0.03 0.05 0.01 -0.04 1.68 1.67 1rlyA19 LYS 59 HE2 -0.02 0.08 -0.00 -0.04 2.99 3.00 1rlyA19 LYS 59 HE3 -0.02 -0.08 -0.07 -0.04 2.99 2.78