============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TRP 16 1.040 5.646 -2.214 4.174 -99.200 -91.000 TRP6 16 1.020 5.423 -0.573 2.493 -99.200 -91.000 TRP 20 1.040 -9.191 2.040 1.545 -99.200 -91.000 TRP6 20 1.020 -8.898 -0.009 2.678 -99.200 -91.000 TYR 27 0.840 -2.780 6.153 4.158 -99.200 -91.000 TYR 28 0.840 -0.793 -0.273 -0.605 -99.200 -91.000 HIS 31 0.900 3.366 0.979 11.175 -99.200 -91.000 HIS 37 0.900 6.330 3.402 0.364 -99.200 -91.000 TRP 38 1.040 -0.010 8.613 -2.907 -99.200 -91.000 TRP6 38 1.020 -1.913 8.802 -1.526 -99.200 -91.000 HIS 40 0.900 0.966 -4.599 -2.209 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ysbA3 GLY 1 HA2 -0.00 -0.05 0.13 -0.51 4.01 3.58 2ysbA3 GLY 1 HA3 -0.00 -0.02 0.21 -0.51 4.01 3.68 2ysbA3 SER 2 H 0.00 0.22 -0.02 -0.55 8.46 8.12 2ysbA3 SER 2 HA -0.00 0.00 0.63 -0.75 4.49 4.37 2ysbA3 SER 2 HB2 0.00 0.10 -0.28 -0.04 3.95 3.73 2ysbA3 SER 2 HB3 0.01 0.02 0.05 -0.04 3.93 3.97 2ysbA3 SER 3 H -0.00 0.11 0.06 -0.55 8.46 8.08 2ysbA3 SER 3 HA 0.01 0.12 0.46 -0.75 4.49 4.32 2ysbA3 SER 3 HB2 -0.00 -0.14 0.11 -0.04 3.95 3.87 2ysbA3 SER 3 HB3 0.01 0.08 -0.02 -0.04 3.93 3.95 2ysbA3 GLY 4 H 0.01 -0.04 -0.01 -0.55 8.43 7.84 2ysbA3 GLY 4 HA2 0.03 -0.01 0.27 -0.51 4.01 3.80 2ysbA3 GLY 4 HA3 0.03 0.30 0.88 -0.51 4.01 4.70 2ysbA3 SER 5 H 0.04 0.04 0.15 -0.55 8.46 8.15 2ysbA3 SER 5 HA 0.08 0.16 0.64 -0.75 4.49 4.61 2ysbA3 SER 5 HB2 0.09 0.12 0.05 -0.04 3.95 4.17 2ysbA3 SER 5 HB3 0.01 -0.02 0.10 -0.04 3.93 3.98 2ysbA3 SER 6 H 0.10 0.02 0.14 -0.55 8.46 8.17 2ysbA3 SER 6 HA 0.17 0.14 0.74 -0.75 4.49 4.78 2ysbA3 SER 6 HB2 0.24 0.03 -0.01 -0.04 3.95 4.18 2ysbA3 SER 6 HB3 0.17 -0.00 0.10 -0.04 3.93 4.16 2ysbA3 GLY 7 H 0.15 0.13 0.01 -0.55 8.43 8.17 2ysbA3 GLY 7 HA2 0.09 0.08 0.39 -0.51 4.01 4.06 2ysbA3 GLY 7 HA3 0.07 0.12 0.28 -0.51 4.01 3.98 2ysbA3 GLU 8 H 0.07 0.21 0.08 -0.55 8.60 8.42 2ysbA3 GLU 8 HA 0.01 0.17 0.71 -0.75 4.29 4.44 2ysbA3 GLU 8 HB2 -0.01 0.03 0.22 -0.04 2.09 2.29 2ysbA3 GLU 8 HB3 -0.10 -0.04 0.13 -0.04 1.99 1.93 2ysbA3 GLU 8 HG2 -0.03 0.03 0.01 -0.04 2.34 2.31 2ysbA3 GLU 8 HG3 0.00 0.01 -0.05 -0.04 2.34 2.26 2ysbA3 ASP 9 H 0.06 0.33 0.09 -0.55 8.40 8.34 2ysbA3 ASP 9 HA 0.17 0.07 0.46 -0.75 4.63 4.58 2ysbA3 ASP 9 HB2 0.15 0.01 0.07 -0.04 2.71 2.89 2ysbA3 ASP 9 HB3 0.09 0.01 0.16 -0.04 2.70 2.91 2ysbA3 LEU 10 H -0.22 0.51 -0.58 -0.55 8.37 7.53 2ysbA3 LEU 10 HA -0.13 0.04 0.23 -0.75 4.35 3.74 2ysbA3 LEU 10 HB2 -1.54 -0.05 0.02 -0.04 1.64 0.02 2ysbA3 LEU 10 HB3 -0.38 0.07 -0.08 -0.04 1.64 1.21 2ysbA3 LEU 10 HG -0.34 -0.01 -0.00 -0.04 1.64 1.25 2ysbA3 LEU 10 HD13 -0.32 -0.02 -0.07 -0.04 0.93 0.49 2ysbA3 LEU 10 HD23 -0.13 0.01 -0.02 -0.04 0.89 0.70 2ysbA3 PRO 11 HA 0.03 0.09 0.47 -0.51 4.44 4.51 2ysbA3 PRO 11 HB2 -0.01 0.07 0.13 -0.04 2.28 2.43 2ysbA3 PRO 11 HB3 -0.00 0.01 0.12 -0.04 2.02 2.11 2ysbA3 PRO 11 HG2 -0.04 0.02 0.10 -0.04 2.03 2.07 2ysbA3 PRO 11 HG3 -0.03 0.02 0.08 -0.04 2.03 2.06 2ysbA3 PRO 11 HD2 -0.11 0.04 0.13 -0.04 3.68 3.70 2ysbA3 PRO 11 HD3 -0.05 0.12 0.14 -0.04 3.65 3.82 2ysbA3 LEU 12 H 0.08 0.29 0.27 -0.55 8.37 8.46 2ysbA3 LEU 12 HA -0.17 -0.04 0.28 -0.75 4.35 3.66 2ysbA3 LEU 12 HB2 0.04 -0.01 0.09 -0.04 1.64 1.71 2ysbA3 LEU 12 HB3 -0.02 0.03 -0.00 -0.04 1.64 1.60 2ysbA3 LEU 12 HG 0.06 0.16 0.05 -0.04 1.64 1.87 2ysbA3 LEU 12 HD13 0.16 -0.01 -0.05 -0.04 0.93 0.98 2ysbA3 LEU 12 HD23 -0.83 -0.02 -0.00 -0.04 0.89 -0.01 2ysbA3 PRO 13 HA -0.07 0.15 0.44 -0.51 4.44 4.45 2ysbA3 PRO 13 HB2 -0.07 0.07 -0.03 -0.04 2.28 2.22 2ysbA3 PRO 13 HB3 -0.19 0.05 0.09 -0.04 2.02 1.92 2ysbA3 PRO 13 HG2 -0.87 -0.06 -0.05 -0.04 2.03 1.01 2ysbA3 PRO 13 HG3 -0.87 0.05 -0.01 -0.04 2.03 1.17 2ysbA3 PRO 13 HD2 -0.63 0.01 0.17 -0.04 3.68 3.19 2ysbA3 PRO 13 HD3 -0.48 0.13 0.12 -0.04 3.65 3.38 2ysbA3 PRO 14 HA 0.07 0.07 0.49 -0.51 4.44 4.56 2ysbA3 PRO 14 HB2 0.05 0.03 0.09 -0.04 2.28 2.40 2ysbA3 PRO 14 HB3 0.03 0.04 0.13 -0.04 2.02 2.18 2ysbA3 PRO 14 HG2 0.05 0.02 0.18 -0.04 2.03 2.23 2ysbA3 PRO 14 HG3 0.02 0.05 0.12 -0.04 2.03 2.17 2ysbA3 PRO 14 HD2 -0.00 0.08 0.21 -0.04 3.68 3.92 2ysbA3 PRO 14 HD3 -0.00 0.17 0.20 -0.04 3.65 3.99 2ysbA3 GLY 15 H 0.14 0.28 0.28 -0.55 8.43 8.58 2ysbA3 GLY 15 HA2 0.10 0.02 0.34 -0.51 4.01 3.96 2ysbA3 GLY 15 HA3 0.16 0.16 0.89 -0.51 4.01 4.71 2ysbA3 TRP 16 H 0.37 0.38 0.03 -0.55 7.97 8.20 2ysbA3 TRP 16 HA -0.03 0.20 0.97 -0.75 4.62 5.01 2ysbA3 TRP 16 HB2 -0.08 0.13 0.06 -0.04 3.23 3.30 2ysbA3 TRP 16 HB3 -0.11 -0.05 0.03 -0.04 3.23 3.07 2ysbA3 TRP 16 HD1 -0.05 -0.01 -0.33 -0.04 7.22 6.79 2ysbA3 TRP 16 HE1 -0.10 0.02 -0.09 -0.04 10.20 9.99 2ysbA3 TRP 16 HE3 -0.16 -0.05 -0.17 -0.04 7.59 7.17 2ysbA3 TRP 16 HZ2 -0.29 0.02 -0.07 -0.04 7.44 7.05 2ysbA3 TRP 16 HZ3 -0.24 0.07 -0.13 -0.04 7.13 6.79 2ysbA3 TRP 16 HH2 -1.58 0.04 -0.13 -0.04 7.19 5.48 2ysbA3 SER 17 H 0.04 0.50 0.33 -0.55 8.46 8.79 2ysbA3 SER 17 HA 0.08 0.09 0.72 -0.75 4.49 4.63 2ysbA3 SER 17 HB2 0.06 0.04 0.06 -0.04 3.95 4.08 2ysbA3 SER 17 HB3 0.18 0.04 -0.29 -0.04 3.93 3.82 2ysbA3 VAL 18 H -0.02 0.16 0.18 -0.55 8.24 8.01 2ysbA3 VAL 18 HA -0.38 0.24 0.95 -0.75 4.13 4.19 2ysbA3 VAL 18 HB 0.05 -0.03 0.02 -0.04 2.12 2.13 2ysbA3 VAL 18 HG13 -0.26 0.00 0.00 -0.04 0.97 0.67 2ysbA3 VAL 18 HG23 -0.94 0.05 -0.16 -0.04 0.95 -0.14 2ysbA3 ASP 19 H -0.97 0.64 0.37 -0.55 8.40 7.89 2ysbA3 ASP 19 HA -0.25 0.09 0.71 -0.75 4.63 4.42 2ysbA3 ASP 19 HB2 -0.33 0.03 -0.30 -0.04 2.71 2.06 2ysbA3 ASP 19 HB3 -0.49 -0.03 -0.06 -0.04 2.70 2.08 2ysbA3 TRP 20 H 0.37 0.16 0.13 -0.55 7.97 8.09 2ysbA3 TRP 20 HA 0.13 0.35 0.91 -0.75 4.62 5.26 2ysbA3 TRP 20 HB2 0.04 -0.02 0.09 -0.04 3.23 3.31 2ysbA3 TRP 20 HB3 0.07 0.08 -0.10 -0.04 3.23 3.23 2ysbA3 TRP 20 HD1 0.06 0.03 -0.44 -0.04 7.22 6.83 2ysbA3 TRP 20 HE1 0.03 -0.01 -0.10 -0.04 10.20 10.08 2ysbA3 TRP 20 HE3 -0.00 -0.01 0.02 -0.04 7.59 7.56 2ysbA3 TRP 20 HZ2 0.03 -0.00 -0.08 -0.04 7.44 7.35 2ysbA3 TRP 20 HZ3 0.01 0.04 -0.04 -0.04 7.13 7.10 2ysbA3 TRP 20 HH2 0.03 0.02 -0.05 -0.04 7.19 7.15 2ysbA3 THR 21 H 0.36 0.50 0.31 -0.55 8.28 8.90 2ysbA3 THR 21 HA 0.21 0.17 0.56 -0.75 4.39 4.57 2ysbA3 THR 21 HB 0.10 -0.06 0.15 -0.04 4.32 4.47 2ysbA3 THR 21 HG23 0.06 0.06 0.01 -0.04 1.22 1.31 2ysbA3 MET 22 H 0.10 0.15 0.15 -0.55 8.47 8.32 2ysbA3 MET 22 HA 0.08 0.13 0.34 -0.75 4.52 4.32 2ysbA3 MET 22 HB2 0.06 0.00 0.18 -0.04 2.15 2.35 2ysbA3 MET 22 HB3 0.05 -0.05 0.10 -0.04 2.03 2.09 2ysbA3 MET 22 HG2 0.03 0.00 0.01 -0.04 2.63 2.63 2ysbA3 MET 22 HG3 0.04 0.05 -0.05 -0.04 2.56 2.56 2ysbA3 MET 22 HE3 0.04 -0.00 0.03 -0.04 2.10 2.12 2ysbA3 ARG 23 H 0.07 0.02 -0.11 -0.55 8.46 7.90 2ysbA3 ARG 23 HA 0.04 0.07 0.33 -0.75 4.34 4.03 2ysbA3 ARG 23 HB2 0.07 -0.13 0.02 -0.04 1.90 1.82 2ysbA3 ARG 23 HB3 0.03 0.07 -0.05 -0.04 1.80 1.81 2ysbA3 ARG 23 HG2 0.04 -0.06 0.06 -0.04 1.67 1.67 2ysbA3 ARG 23 HG3 0.03 0.02 0.02 -0.04 1.67 1.69 2ysbA3 ARG 23 HD2 0.01 0.02 0.01 -0.04 3.22 3.23 2ysbA3 ARG 23 HD3 0.02 0.04 0.04 -0.04 3.22 3.28 2ysbA3 GLY 24 H 0.15 -0.10 -0.48 -0.55 8.43 7.45 2ysbA3 GLY 24 HA2 0.18 0.12 0.20 -0.51 4.01 4.00 2ysbA3 GLY 24 HA3 0.10 0.21 0.94 -0.51 4.01 4.74 2ysbA3 ARG 25 H 0.22 -0.09 0.11 -0.55 8.46 8.15 2ysbA3 ARG 25 HA 0.19 0.20 0.89 -0.75 4.34 4.87 2ysbA3 ARG 25 HB2 0.23 -0.10 0.09 -0.04 1.90 2.07 2ysbA3 ARG 25 HB3 0.26 0.09 -0.06 -0.04 1.80 2.05 2ysbA3 ARG 25 HG2 -0.11 0.04 -0.01 -0.04 1.67 1.54 2ysbA3 ARG 25 HG3 0.02 0.01 -0.24 -0.04 1.67 1.41 2ysbA3 ARG 25 HD2 -0.04 -0.07 -0.05 -0.04 3.22 3.03 2ysbA3 ARG 25 HD3 -0.49 0.02 -0.03 -0.04 3.22 2.68 2ysbA3 LYS 26 H 0.17 0.15 0.16 -0.55 8.42 8.35 2ysbA3 LYS 26 HA -0.57 0.17 0.76 -0.75 4.32 3.93 2ysbA3 LYS 26 HB2 -0.04 0.01 -0.01 -0.04 1.87 1.79 2ysbA3 LYS 26 HB3 -0.05 -0.02 0.14 -0.04 1.79 1.81 2ysbA3 LYS 26 HG2 -0.84 0.06 -0.33 -0.04 1.46 0.31 2ysbA3 LYS 26 HG3 -1.43 -0.01 -0.13 -0.04 1.46 -0.14 2ysbA3 LYS 26 HD2 0.11 -0.06 -0.05 -0.04 1.69 1.65 2ysbA3 LYS 26 HD3 -0.11 0.03 -0.10 -0.04 1.68 1.46 2ysbA3 LYS 26 HE2 -0.33 0.00 -0.11 -0.04 2.99 2.50 2ysbA3 LYS 26 HE3 0.22 0.02 -0.09 -0.04 2.99 3.09 2ysbA3 TYR 27 H -0.45 0.52 0.30 -0.55 8.29 8.11 2ysbA3 TYR 27 HA -0.30 0.30 0.97 -0.75 4.56 4.78 2ysbA3 TYR 27 HB2 -0.61 -0.02 -0.09 -0.04 3.06 2.30 2ysbA3 TYR 27 HB3 -0.33 -0.05 -0.18 -0.04 2.98 2.37 2ysbA3 TYR 27 HD2 -0.20 0.01 -0.09 -0.04 7.15 6.83 2ysbA3 TYR 27 HE2 -0.11 -0.05 -0.24 -0.04 6.85 6.41 2ysbA3 TYR 28 H -0.07 0.71 0.25 -0.55 8.29 8.63 2ysbA3 TYR 28 HA -0.18 0.10 0.84 -0.75 4.56 4.56 2ysbA3 TYR 28 HB2 0.36 0.04 0.07 -0.04 3.06 3.50 2ysbA3 TYR 28 HB3 0.29 -0.05 -0.03 -0.04 2.98 3.15 2ysbA3 TYR 28 HD2 0.00 0.16 -0.20 -0.04 7.15 7.07 2ysbA3 TYR 28 HE2 0.07 -0.04 -0.29 -0.04 6.85 6.55 2ysbA3 ILE 29 H -0.11 0.67 0.31 -0.55 8.25 8.57 2ysbA3 ILE 29 HA -0.26 0.14 0.95 -0.75 4.18 4.25 2ysbA3 ILE 29 HB -0.35 0.04 0.16 -0.04 1.89 1.70 2ysbA3 ILE 29 HG12 0.03 -0.04 -0.11 -0.04 1.49 1.33 2ysbA3 ILE 29 HG13 -0.25 -0.04 -0.21 -0.04 1.21 0.66 2ysbA3 ILE 29 HG23 -0.44 -0.01 -0.20 -0.04 0.93 0.24 2ysbA3 ILE 29 HD13 -0.15 -0.01 -0.08 -0.04 0.88 0.60 2ysbA3 ASP 30 H -0.59 0.65 0.27 -0.55 8.40 8.18 2ysbA3 ASP 30 HA -1.59 0.15 0.97 -0.75 4.63 3.41 2ysbA3 ASP 30 HB2 -1.64 0.16 0.05 -0.04 2.71 1.24 2ysbA3 ASP 30 HB3 -0.55 -0.29 0.29 -0.04 2.70 2.11 2ysbA3 HIS 31 H -0.43 0.55 0.21 -0.55 8.41 8.19 2ysbA3 HIS 31 HA -0.16 0.10 0.57 -0.75 4.63 4.39 2ysbA3 HIS 31 HB2 -0.10 0.25 0.22 -0.04 3.26 3.59 2ysbA3 HIS 31 HB3 -0.08 -0.02 0.09 -0.04 3.20 3.15 2ysbA3 HIS 31 HD2 -0.07 0.17 -0.10 -0.04 6.97 6.93 2ysbA3 HIS 31 HE1 -0.06 -0.02 -0.06 -0.04 7.75 7.57 2ysbA3 ASN 32 H -0.17 0.03 -0.10 -0.55 8.53 7.75 2ysbA3 ASN 32 HA 0.00 0.16 0.53 -0.75 4.76 4.70 2ysbA3 ASN 32 HB2 0.05 -0.03 -0.02 -0.04 2.88 2.84 2ysbA3 ASN 32 HB3 0.05 0.05 0.06 -0.04 2.79 2.91 2ysbA3 ASN 32 HD21 0.20 -0.05 -0.06 -0.04 7.03 7.08 2ysbA3 ASN 32 HD22 0.31 0.02 -0.15 -0.04 7.74 7.88 2ysbA3 THR 33 H -0.16 -0.10 -0.24 -0.55 8.28 7.22 2ysbA3 THR 33 HA -0.02 0.25 0.81 -0.75 4.39 4.67 2ysbA3 THR 33 HB -0.00 0.04 -0.01 -0.04 4.32 4.31 2ysbA3 THR 33 HG23 0.06 -0.01 -0.14 -0.04 1.22 1.08 2ysbA3 ASN 34 H -0.19 0.08 -0.13 -0.55 8.53 7.75 2ysbA3 ASN 34 HA -0.16 0.08 0.39 -0.75 4.76 4.32 2ysbA3 ASN 34 HB2 -0.07 0.18 0.38 -0.04 2.88 3.33 2ysbA3 ASN 34 HB3 -0.07 -0.08 0.16 -0.04 2.79 2.76 2ysbA3 ASN 34 HD21 -0.04 0.15 -0.19 -0.04 7.03 6.91 2ysbA3 ASN 34 HD22 -0.02 -0.00 -0.22 -0.04 7.74 7.46 2ysbA3 THR 35 H -0.26 0.17 0.20 -0.55 8.28 7.84 2ysbA3 THR 35 HA -0.17 0.17 0.81 -0.75 4.39 4.44 2ysbA3 THR 35 HB -0.22 0.07 0.02 -0.04 4.32 4.16 2ysbA3 THR 35 HG23 -0.08 0.04 -0.22 -0.04 1.22 0.92 2ysbA3 THR 36 H -0.26 0.16 0.18 -0.55 8.28 7.82 2ysbA3 THR 36 HA -0.10 0.29 1.08 -0.75 4.39 4.90 2ysbA3 THR 36 HB -0.32 -0.00 -0.05 -0.04 4.32 3.91 2ysbA3 THR 36 HG23 -0.09 -0.01 -0.15 -0.04 1.22 0.94 2ysbA3 HIS 37 H 0.11 0.68 0.30 -0.55 8.41 8.96 2ysbA3 HIS 37 HA -0.04 0.06 0.81 -0.75 4.63 4.71 2ysbA3 HIS 37 HB2 0.42 0.05 0.06 -0.04 3.26 3.74 2ysbA3 HIS 37 HB3 0.21 -0.00 0.02 -0.04 3.20 3.39 2ysbA3 HIS 37 HD2 0.16 0.00 -0.06 -0.04 6.97 7.03 2ysbA3 HIS 37 HE1 -0.08 -0.07 -0.23 -0.04 7.75 7.32 2ysbA3 TRP 38 H 0.11 0.15 0.15 -0.55 7.97 7.83 2ysbA3 TRP 38 HA 0.09 0.06 0.53 -0.75 4.62 4.55 2ysbA3 TRP 38 HB2 0.09 -0.02 0.15 -0.04 3.23 3.41 2ysbA3 TRP 38 HB3 0.07 0.02 0.04 -0.04 3.23 3.32 2ysbA3 TRP 38 HD1 0.02 0.03 0.04 -0.04 7.22 7.26 2ysbA3 TRP 38 HE1 -0.03 0.02 -0.01 -0.04 10.20 10.14 2ysbA3 TRP 38 HE3 0.03 0.18 -0.02 -0.04 7.59 7.73 2ysbA3 TRP 38 HZ2 -0.08 0.01 -0.03 -0.04 7.44 7.30 2ysbA3 TRP 38 HZ3 0.01 -0.05 -0.25 -0.04 7.13 6.80 2ysbA3 TRP 38 HH2 -0.12 -0.04 -0.05 -0.04 7.19 6.94 2ysbA3 SER 39 H 0.39 -0.01 -0.09 -0.55 8.46 8.21 2ysbA3 SER 39 HA 0.40 0.19 0.80 -0.75 4.49 5.13 2ysbA3 SER 39 HB2 0.21 0.02 0.02 -0.04 3.95 4.15 2ysbA3 SER 39 HB3 0.17 0.04 0.12 -0.04 3.93 4.22 2ysbA3 HIS 40 H 0.23 0.11 0.16 -0.55 8.41 8.37 2ysbA3 HIS 40 HA -1.11 0.12 0.42 -0.75 4.63 3.31 2ysbA3 HIS 40 HB2 -0.15 0.08 0.21 -0.04 3.26 3.36 2ysbA3 HIS 40 HB3 -0.21 -0.18 0.11 -0.04 3.20 2.87 2ysbA3 HIS 40 HD2 -0.27 0.04 0.06 -0.04 6.97 6.75 2ysbA3 HIS 40 HE1 -0.28 0.09 -0.34 -0.04 7.75 7.17 2ysbA3 PRO 41 HA -0.40 0.14 0.34 -0.51 4.44 4.01 2ysbA3 PRO 41 HB2 -1.16 0.05 -0.06 -0.04 2.28 1.07 2ysbA3 PRO 41 HB3 -1.99 0.03 0.04 -0.04 2.02 0.06 2ysbA3 PRO 41 HG2 -1.15 0.03 0.03 -0.04 2.03 0.90 2ysbA3 PRO 41 HG3 -2.20 0.03 0.03 -0.04 2.03 -0.15 2ysbA3 PRO 41 HD2 -2.20 0.05 0.19 -0.04 3.68 1.68 2ysbA3 PRO 41 HD3 -1.13 0.21 0.16 -0.04 3.65 2.85 2ysbA3 LEU 42 H -0.02 0.02 -0.25 -0.55 8.37 7.58 2ysbA3 LEU 42 HA -0.14 0.18 0.55 -0.75 4.35 4.18 2ysbA3 LEU 42 HB2 -0.03 -0.05 -0.06 -0.04 1.64 1.45 2ysbA3 LEU 42 HB3 -0.09 0.04 -0.01 -0.04 1.64 1.54 2ysbA3 LEU 42 HG -0.10 -0.09 -0.08 -0.04 1.64 1.32 2ysbA3 LEU 42 HD13 -0.04 0.05 -0.18 -0.04 0.93 0.71 2ysbA3 LEU 42 HD23 -0.22 0.02 -0.11 -0.04 0.89 0.53 2ysbA3 GLU 43 H 0.02 -0.07 -0.33 -0.55 8.60 7.67 2ysbA3 GLU 43 HA -0.06 0.03 0.37 -0.75 4.29 3.88 2ysbA3 GLU 43 HB2 0.02 0.06 0.17 -0.04 2.09 2.31 2ysbA3 GLU 43 HB3 0.00 0.01 0.05 -0.04 1.99 2.01 2ysbA3 GLU 43 HG2 -0.18 -0.08 0.04 -0.04 2.34 2.07 2ysbA3 GLU 43 HG3 -0.03 -0.02 0.10 -0.04 2.34 2.36 2ysbA3 SER 44 H -0.04 0.31 0.26 -0.55 8.46 8.44 2ysbA3 SER 44 HA -0.00 0.06 0.75 -0.75 4.49 4.54 2ysbA3 SER 44 HB2 -0.03 0.08 -0.35 -0.04 3.95 3.61 2ysbA3 SER 44 HB3 -0.03 0.01 -0.01 -0.04 3.93 3.86 2ysbA3 GLY 45 H 0.00 0.12 0.01 -0.55 8.43 8.01 2ysbA3 GLY 45 HA2 -0.01 0.06 0.46 -0.51 4.01 4.02 2ysbA3 GLY 45 HA3 0.00 0.01 0.37 -0.51 4.01 3.88 2ysbA3 PRO 46 HA -0.00 0.03 0.46 -0.51 4.44 4.43 2ysbA3 PRO 46 HB2 0.00 0.06 0.02 -0.04 2.28 2.32 2ysbA3 PRO 46 HB3 0.00 0.00 0.10 -0.04 2.02 2.08 2ysbA3 PRO 46 HG2 0.01 0.03 0.12 -0.04 2.03 2.15 2ysbA3 PRO 46 HG3 0.01 0.03 0.08 -0.04 2.03 2.11 2ysbA3 PRO 46 HD2 0.01 0.02 0.18 -0.04 3.68 3.84 2ysbA3 PRO 46 HD3 0.01 0.11 0.16 -0.04 3.65 3.89 2ysbA3 SER 47 H -0.00 0.13 0.23 -0.55 8.46 8.27 2ysbA3 SER 47 HA -0.00 0.10 0.51 -0.75 4.49 4.34 2ysbA3 SER 47 HB2 -0.01 -0.04 0.10 -0.04 3.95 3.96 2ysbA3 SER 47 HB3 -0.01 0.03 -0.03 -0.04 3.93 3.87 2ysbA3 SER 48 H -0.00 0.20 0.15 -0.55 8.46 8.27 2ysbA3 SER 48 HA 0.00 0.14 0.92 -0.75 4.49 4.79 2ysbA3 SER 48 HB2 0.01 0.06 -0.07 -0.04 3.95 3.90 2ysbA3 SER 48 HB3 0.01 0.01 0.07 -0.04 3.93 3.98 2ysbA3 GLY 49 H 0.00 0.12 0.04 -0.55 8.43 8.04 2ysbA3 GLY 49 HA2 0.00 0.04 0.15 -0.51 4.01 3.70 2ysbA3 GLY 49 HA3 0.00 0.27 0.74 -0.51 4.01 4.51