============================================================================= 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 5.577 -2.261 4.099 -99.200 -91.000 TRP6 16 1.020 5.347 -0.681 2.362 -99.200 -91.000 TRP 20 1.040 -9.265 1.958 1.577 -99.200 -91.000 TRP6 20 1.020 -8.995 -0.043 2.798 -99.200 -91.000 TYR 27 0.840 -2.765 6.094 4.342 -99.200 -91.000 TYR 28 0.840 -0.846 -0.140 -0.575 -99.200 -91.000 HIS 31 0.900 3.469 0.973 11.244 -99.200 -91.000 HIS 37 0.900 6.526 3.430 0.182 -99.200 -91.000 TRP 38 1.040 0.078 8.693 -2.892 -99.200 -91.000 TRP6 38 1.020 -1.840 8.873 -1.529 -99.200 -91.000 HIS 40 0.900 1.106 -4.445 -2.060 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ysbA6 GLY 1 HA2 0.02 -0.05 0.15 -0.51 4.01 3.62 2ysbA6 GLY 1 HA3 0.02 -0.02 0.17 -0.51 4.01 3.67 2ysbA6 SER 2 H 0.02 0.22 0.01 -0.55 8.46 8.16 2ysbA6 SER 2 HA 0.03 0.07 0.79 -0.75 4.49 4.61 2ysbA6 SER 2 HB2 0.05 0.11 -0.18 -0.04 3.95 3.88 2ysbA6 SER 2 HB3 0.03 0.01 0.04 -0.04 3.93 3.97 2ysbA6 SER 3 H 0.02 0.14 0.05 -0.55 8.46 8.13 2ysbA6 SER 3 HA 0.01 0.13 0.49 -0.75 4.49 4.37 2ysbA6 SER 3 HB2 0.01 0.02 0.07 -0.04 3.95 4.00 2ysbA6 SER 3 HB3 0.01 -0.07 0.07 -0.04 3.93 3.90 2ysbA6 GLY 4 H 0.02 0.01 -0.05 -0.55 8.43 7.86 2ysbA6 GLY 4 HA2 0.02 0.12 0.27 -0.51 4.01 3.91 2ysbA6 GLY 4 HA3 0.02 0.08 0.38 -0.51 4.01 3.98 2ysbA6 SER 5 H 0.03 0.20 -0.04 -0.55 8.46 8.12 2ysbA6 SER 5 HA 0.04 0.13 0.68 -0.75 4.49 4.59 2ysbA6 SER 5 HB2 0.03 -0.07 -0.04 -0.04 3.95 3.83 2ysbA6 SER 5 HB3 0.04 0.01 -0.10 -0.04 3.93 3.84 2ysbA6 SER 6 H 0.07 0.18 0.10 -0.55 8.46 8.27 2ysbA6 SER 6 HA 0.09 0.07 0.39 -0.75 4.49 4.29 2ysbA6 SER 6 HB2 0.17 0.03 0.08 -0.04 3.95 4.19 2ysbA6 SER 6 HB3 0.11 0.03 0.16 -0.04 3.93 4.19 2ysbA6 GLY 7 H 0.11 0.15 -0.12 -0.55 8.43 8.03 2ysbA6 GLY 7 HA2 0.12 0.15 0.52 -0.51 4.01 4.28 2ysbA6 GLY 7 HA3 0.18 0.04 0.32 -0.51 4.01 4.05 2ysbA6 GLU 8 H 0.01 0.20 0.11 -0.55 8.60 8.38 2ysbA6 GLU 8 HA 0.02 0.19 0.57 -0.75 4.29 4.32 2ysbA6 GLU 8 HB2 -0.09 -0.04 0.09 -0.04 2.09 2.01 2ysbA6 GLU 8 HB3 -0.03 0.07 0.15 -0.04 1.99 2.13 2ysbA6 GLU 8 HG2 0.00 -0.01 -0.08 -0.04 2.34 2.22 2ysbA6 GLU 8 HG3 -0.03 0.01 0.05 -0.04 2.34 2.34 2ysbA6 ASP 9 H 0.09 0.04 -0.86 -0.55 8.40 7.12 2ysbA6 ASP 9 HA 0.12 0.00 0.23 -0.75 4.63 4.23 2ysbA6 ASP 9 HB2 0.10 -0.00 -0.09 -0.04 2.71 2.69 2ysbA6 ASP 9 HB3 0.05 0.09 -0.03 -0.04 2.70 2.77 2ysbA6 LEU 10 H -0.19 -0.19 -0.61 -0.55 8.37 6.84 2ysbA6 LEU 10 HA -0.13 0.15 0.31 -0.75 4.35 3.93 2ysbA6 LEU 10 HB2 -1.22 -0.14 -0.04 -0.04 1.64 0.20 2ysbA6 LEU 10 HB3 -0.39 0.09 -0.10 -0.04 1.64 1.20 2ysbA6 LEU 10 HG -0.31 -0.13 -0.04 -0.04 1.64 1.12 2ysbA6 LEU 10 HD13 -0.33 -0.01 -0.08 -0.04 0.93 0.46 2ysbA6 LEU 10 HD23 -0.13 0.06 0.01 -0.04 0.89 0.78 2ysbA6 PRO 11 HA 0.01 0.10 0.45 -0.51 4.44 4.48 2ysbA6 PRO 11 HB2 -0.02 0.05 0.15 -0.04 2.28 2.42 2ysbA6 PRO 11 HB3 -0.01 0.02 0.13 -0.04 2.02 2.11 2ysbA6 PRO 11 HG2 -0.06 0.01 0.09 -0.04 2.03 2.03 2ysbA6 PRO 11 HG3 -0.04 0.03 0.09 -0.04 2.03 2.07 2ysbA6 PRO 11 HD2 -0.12 0.02 0.14 -0.04 3.68 3.67 2ysbA6 PRO 11 HD3 -0.06 0.16 0.18 -0.04 3.65 3.89 2ysbA6 LEU 12 H 0.07 0.34 0.25 -0.55 8.37 8.48 2ysbA6 LEU 12 HA -0.12 -0.05 0.26 -0.75 4.35 3.69 2ysbA6 LEU 12 HB2 0.05 -0.00 0.08 -0.04 1.64 1.72 2ysbA6 LEU 12 HB3 -0.00 0.04 -0.01 -0.04 1.64 1.62 2ysbA6 LEU 12 HG 0.16 0.14 0.02 -0.04 1.64 1.92 2ysbA6 LEU 12 HD13 0.15 -0.02 -0.07 -0.04 0.93 0.94 2ysbA6 LEU 12 HD23 -0.75 -0.03 -0.03 -0.04 0.89 0.04 2ysbA6 PRO 13 HA -0.07 0.15 0.44 -0.51 4.44 4.45 2ysbA6 PRO 13 HB2 -0.07 0.08 -0.02 -0.04 2.28 2.22 2ysbA6 PRO 13 HB3 -0.19 0.04 0.09 -0.04 2.02 1.92 2ysbA6 PRO 13 HG2 -0.88 -0.06 -0.05 -0.04 2.03 0.99 2ysbA6 PRO 13 HG3 -0.86 0.05 -0.00 -0.04 2.03 1.17 2ysbA6 PRO 13 HD2 -0.64 0.00 0.16 -0.04 3.68 3.17 2ysbA6 PRO 13 HD3 -0.46 0.13 0.12 -0.04 3.65 3.40 2ysbA6 PRO 14 HA 0.07 0.07 0.49 -0.51 4.44 4.56 2ysbA6 PRO 14 HB2 0.05 0.03 0.09 -0.04 2.28 2.40 2ysbA6 PRO 14 HB3 0.03 0.04 0.13 -0.04 2.02 2.18 2ysbA6 PRO 14 HG2 0.05 0.02 0.18 -0.04 2.03 2.23 2ysbA6 PRO 14 HG3 0.02 0.05 0.12 -0.04 2.03 2.17 2ysbA6 PRO 14 HD2 -0.00 0.08 0.21 -0.04 3.68 3.92 2ysbA6 PRO 14 HD3 -0.00 0.17 0.20 -0.04 3.65 3.98 2ysbA6 GLY 15 H 0.14 0.28 0.27 -0.55 8.43 8.57 2ysbA6 GLY 15 HA2 0.11 0.02 0.33 -0.51 4.01 3.97 2ysbA6 GLY 15 HA3 0.16 0.16 0.89 -0.51 4.01 4.71 2ysbA6 TRP 16 H 0.38 0.38 0.01 -0.55 7.97 8.19 2ysbA6 TRP 16 HA -0.05 0.26 0.97 -0.75 4.62 5.05 2ysbA6 TRP 16 HB2 -0.09 0.13 0.06 -0.04 3.23 3.29 2ysbA6 TRP 16 HB3 -0.12 -0.05 0.01 -0.04 3.23 3.03 2ysbA6 TRP 16 HD1 -0.06 -0.01 -0.32 -0.04 7.22 6.78 2ysbA6 TRP 16 HE1 -0.10 0.01 -0.09 -0.04 10.20 9.98 2ysbA6 TRP 16 HE3 -0.19 -0.05 -0.16 -0.04 7.59 7.15 2ysbA6 TRP 16 HZ2 -0.32 0.02 -0.07 -0.04 7.44 7.03 2ysbA6 TRP 16 HZ3 -0.25 0.08 -0.10 -0.04 7.13 6.83 2ysbA6 TRP 16 HH2 -1.35 0.05 -0.10 -0.04 7.19 5.74 2ysbA6 SER 17 H 0.02 0.49 0.33 -0.55 8.46 8.76 2ysbA6 SER 17 HA 0.08 0.10 0.75 -0.75 4.49 4.66 2ysbA6 SER 17 HB2 0.04 0.05 0.03 -0.04 3.95 4.04 2ysbA6 SER 17 HB3 0.15 0.07 -0.22 -0.04 3.93 3.88 2ysbA6 VAL 18 H -0.01 0.16 0.17 -0.55 8.24 8.01 2ysbA6 VAL 18 HA -0.36 0.26 0.94 -0.75 4.13 4.22 2ysbA6 VAL 18 HB 0.12 -0.04 0.02 -0.04 2.12 2.18 2ysbA6 VAL 18 HG13 -0.26 -0.00 -0.01 -0.04 0.97 0.66 2ysbA6 VAL 18 HG23 -0.80 -0.01 -0.17 -0.04 0.95 -0.07 2ysbA6 ASP 19 H -0.94 0.64 0.37 -0.55 8.40 7.93 2ysbA6 ASP 19 HA -0.28 0.09 0.68 -0.75 4.63 4.37 2ysbA6 ASP 19 HB2 -0.67 0.00 -0.07 -0.04 2.71 1.92 2ysbA6 ASP 19 HB3 -0.07 0.02 -0.08 -0.04 2.70 2.53 2ysbA6 TRP 20 H 0.40 0.16 0.14 -0.55 7.97 8.13 2ysbA6 TRP 20 HA 0.13 0.36 0.92 -0.75 4.62 5.28 2ysbA6 TRP 20 HB2 0.04 -0.02 0.09 -0.04 3.23 3.30 2ysbA6 TRP 20 HB3 0.07 0.07 -0.11 -0.04 3.23 3.22 2ysbA6 TRP 20 HD1 0.05 0.05 -0.39 -0.04 7.22 6.90 2ysbA6 TRP 20 HE1 0.04 -0.01 -0.08 -0.04 10.20 10.11 2ysbA6 TRP 20 HE3 0.01 -0.02 0.04 -0.04 7.59 7.58 2ysbA6 TRP 20 HZ2 0.04 -0.01 -0.06 -0.04 7.44 7.37 2ysbA6 TRP 20 HZ3 0.01 0.04 -0.03 -0.04 7.13 7.11 2ysbA6 TRP 20 HH2 0.03 0.02 -0.05 -0.04 7.19 7.15 2ysbA6 THR 21 H 0.34 0.52 0.31 -0.55 8.28 8.90 2ysbA6 THR 21 HA 0.20 0.17 0.57 -0.75 4.39 4.58 2ysbA6 THR 21 HB 0.09 -0.07 0.17 -0.04 4.32 4.47 2ysbA6 THR 21 HG23 0.06 0.06 0.00 -0.04 1.22 1.30 2ysbA6 MET 22 H 0.09 0.15 0.15 -0.55 8.47 8.31 2ysbA6 MET 22 HA 0.08 0.13 0.34 -0.75 4.52 4.32 2ysbA6 MET 22 HB2 0.05 -0.09 0.17 -0.04 2.15 2.24 2ysbA6 MET 22 HB3 0.04 0.07 -0.01 -0.04 2.03 2.10 2ysbA6 MET 22 HG2 0.05 0.05 0.06 -0.04 2.63 2.76 2ysbA6 MET 22 HG3 0.06 -0.02 0.11 -0.04 2.56 2.66 2ysbA6 MET 22 HE3 0.03 0.01 -0.00 -0.04 2.10 2.09 2ysbA6 ARG 23 H 0.07 0.02 -0.12 -0.55 8.46 7.88 2ysbA6 ARG 23 HA 0.04 0.08 0.33 -0.75 4.34 4.04 2ysbA6 ARG 23 HB2 0.07 -0.12 0.05 -0.04 1.90 1.86 2ysbA6 ARG 23 HB3 0.04 0.06 -0.10 -0.04 1.80 1.76 2ysbA6 ARG 23 HG2 0.03 -0.04 0.04 -0.04 1.67 1.67 2ysbA6 ARG 23 HG3 0.02 0.01 0.01 -0.04 1.67 1.67 2ysbA6 ARG 23 HD2 0.00 0.01 0.00 -0.04 3.22 3.20 2ysbA6 ARG 23 HD3 0.02 0.05 0.06 -0.04 3.22 3.31 2ysbA6 GLY 24 H 0.14 -0.10 -0.45 -0.55 8.43 7.47 2ysbA6 GLY 24 HA2 0.18 0.11 0.19 -0.51 4.01 3.98 2ysbA6 GLY 24 HA3 0.10 0.21 0.92 -0.51 4.01 4.73 2ysbA6 ARG 25 H 0.21 -0.12 0.10 -0.55 8.46 8.10 2ysbA6 ARG 25 HA 0.18 0.23 0.87 -0.75 4.34 4.86 2ysbA6 ARG 25 HB2 0.22 -0.12 0.09 -0.04 1.90 2.04 2ysbA6 ARG 25 HB3 0.27 0.10 -0.07 -0.04 1.80 2.06 2ysbA6 ARG 25 HG2 -0.10 0.08 -0.02 -0.04 1.67 1.59 2ysbA6 ARG 25 HG3 0.01 -0.00 -0.24 -0.04 1.67 1.40 2ysbA6 ARG 25 HD2 -0.05 -0.08 -0.05 -0.04 3.22 3.00 2ysbA6 ARG 25 HD3 -0.49 0.02 -0.04 -0.04 3.22 2.67 2ysbA6 LYS 26 H 0.16 0.20 0.16 -0.55 8.42 8.39 2ysbA6 LYS 26 HA -0.53 0.17 0.78 -0.75 4.32 3.98 2ysbA6 LYS 26 HB2 -0.09 -0.01 -0.00 -0.04 1.87 1.73 2ysbA6 LYS 26 HB3 -0.08 0.04 0.16 -0.04 1.79 1.86 2ysbA6 LYS 26 HG2 -0.87 0.06 -0.28 -0.04 1.46 0.32 2ysbA6 LYS 26 HG3 -1.47 -0.02 -0.13 -0.04 1.46 -0.20 2ysbA6 LYS 26 HD2 -0.06 0.06 -0.08 -0.04 1.69 1.57 2ysbA6 LYS 26 HD3 -0.11 -0.04 -0.12 -0.04 1.68 1.37 2ysbA6 LYS 26 HE2 0.25 -0.07 -0.07 -0.04 2.99 3.05 2ysbA6 LYS 26 HE3 0.38 0.02 -0.07 -0.04 2.99 3.28 2ysbA6 TYR 27 H -0.37 0.60 0.35 -0.55 8.29 8.32 2ysbA6 TYR 27 HA -0.34 0.31 1.00 -0.75 4.56 4.78 2ysbA6 TYR 27 HB2 -0.59 -0.02 -0.06 -0.04 3.06 2.34 2ysbA6 TYR 27 HB3 -0.29 -0.05 -0.14 -0.04 2.98 2.46 2ysbA6 TYR 27 HD2 -0.20 0.02 -0.08 -0.04 7.15 6.85 2ysbA6 TYR 27 HE2 -0.11 -0.04 -0.24 -0.04 6.85 6.42 2ysbA6 TYR 28 H -0.12 0.60 0.22 -0.55 8.29 8.45 2ysbA6 TYR 28 HA -0.20 0.13 0.87 -0.75 4.56 4.61 2ysbA6 TYR 28 HB2 0.35 0.05 0.06 -0.04 3.06 3.48 2ysbA6 TYR 28 HB3 0.29 -0.05 -0.05 -0.04 2.98 3.13 2ysbA6 TYR 28 HD2 0.03 0.16 -0.22 -0.04 7.15 7.08 2ysbA6 TYR 28 HE2 0.09 -0.04 -0.22 -0.04 6.85 6.63 2ysbA6 ILE 29 H -0.14 0.70 0.31 -0.55 8.25 8.58 2ysbA6 ILE 29 HA -0.28 0.15 0.94 -0.75 4.18 4.23 2ysbA6 ILE 29 HB -0.35 0.02 0.15 -0.04 1.89 1.67 2ysbA6 ILE 29 HG12 0.06 -0.03 -0.12 -0.04 1.49 1.35 2ysbA6 ILE 29 HG13 -0.27 -0.04 -0.20 -0.04 1.21 0.66 2ysbA6 ILE 29 HG23 -0.41 -0.01 -0.19 -0.04 0.93 0.28 2ysbA6 ILE 29 HD13 -0.15 -0.01 -0.08 -0.04 0.88 0.61 2ysbA6 ASP 30 H -0.58 0.62 0.26 -0.55 8.40 8.16 2ysbA6 ASP 30 HA -1.45 0.16 0.96 -0.75 4.63 3.54 2ysbA6 ASP 30 HB2 -1.52 0.18 0.06 -0.04 2.71 1.38 2ysbA6 ASP 30 HB3 -0.53 -0.27 0.27 -0.04 2.70 2.13 2ysbA6 HIS 31 H -0.38 0.59 0.20 -0.55 8.41 8.27 2ysbA6 HIS 31 HA -0.15 0.10 0.57 -0.75 4.63 4.40 2ysbA6 HIS 31 HB2 -0.09 0.19 0.21 -0.04 3.26 3.54 2ysbA6 HIS 31 HB3 -0.07 -0.01 0.09 -0.04 3.20 3.17 2ysbA6 HIS 31 HD2 -0.06 0.19 -0.08 -0.04 6.97 6.97 2ysbA6 HIS 31 HE1 -0.05 -0.02 -0.06 -0.04 7.75 7.58 2ysbA6 ASN 32 H -0.15 0.02 -0.13 -0.55 8.53 7.73 2ysbA6 ASN 32 HA 0.01 0.16 0.52 -0.75 4.76 4.70 2ysbA6 ASN 32 HB2 0.05 -0.03 -0.01 -0.04 2.88 2.85 2ysbA6 ASN 32 HB3 0.05 0.05 0.05 -0.04 2.79 2.91 2ysbA6 ASN 32 HD21 0.21 -0.05 -0.06 -0.04 7.03 7.09 2ysbA6 ASN 32 HD22 0.35 0.04 -0.16 -0.04 7.74 7.94 2ysbA6 THR 33 H -0.14 -0.09 -0.22 -0.55 8.28 7.27 2ysbA6 THR 33 HA -0.02 0.25 0.82 -0.75 4.39 4.68 2ysbA6 THR 33 HB -0.00 0.04 0.00 -0.04 4.32 4.32 2ysbA6 THR 33 HG23 0.05 -0.01 -0.15 -0.04 1.22 1.06 2ysbA6 ASN 34 H -0.17 0.06 -0.13 -0.55 8.53 7.74 2ysbA6 ASN 34 HA -0.16 0.08 0.40 -0.75 4.76 4.33 2ysbA6 ASN 34 HB2 -0.06 0.19 0.37 -0.04 2.88 3.33 2ysbA6 ASN 34 HB3 -0.07 -0.08 0.16 -0.04 2.79 2.76 2ysbA6 ASN 34 HD21 -0.03 0.05 -0.13 -0.04 7.03 6.87 2ysbA6 ASN 34 HD22 -0.02 -0.00 -0.17 -0.04 7.74 7.50 2ysbA6 THR 35 H -0.25 0.18 0.20 -0.55 8.28 7.87 2ysbA6 THR 35 HA -0.17 0.17 0.80 -0.75 4.39 4.44 2ysbA6 THR 35 HB -0.23 0.08 0.02 -0.04 4.32 4.15 2ysbA6 THR 35 HG23 -0.08 0.04 -0.22 -0.04 1.22 0.92 2ysbA6 THR 36 H -0.26 0.16 0.18 -0.55 8.28 7.81 2ysbA6 THR 36 HA -0.12 0.29 1.05 -0.75 4.39 4.85 2ysbA6 THR 36 HB -0.35 -0.00 -0.04 -0.04 4.32 3.89 2ysbA6 THR 36 HG23 -0.10 -0.01 -0.14 -0.04 1.22 0.93 2ysbA6 HIS 37 H 0.08 0.60 0.28 -0.55 8.41 8.82 2ysbA6 HIS 37 HA -0.05 0.07 0.81 -0.75 4.63 4.71 2ysbA6 HIS 37 HB2 0.41 0.03 0.06 -0.04 3.26 3.73 2ysbA6 HIS 37 HB3 0.21 0.03 0.03 -0.04 3.20 3.43 2ysbA6 HIS 37 HD2 -0.26 0.03 -0.48 -0.04 6.97 6.21 2ysbA6 HIS 37 HE1 0.12 -0.01 -0.09 -0.04 7.75 7.73 2ysbA6 TRP 38 H 0.09 0.16 0.14 -0.55 7.97 7.82 2ysbA6 TRP 38 HA 0.08 0.05 0.51 -0.75 4.62 4.50 2ysbA6 TRP 38 HB2 0.08 -0.02 0.15 -0.04 3.23 3.41 2ysbA6 TRP 38 HB3 0.07 0.05 0.04 -0.04 3.23 3.35 2ysbA6 TRP 38 HD1 0.02 0.03 0.04 -0.04 7.22 7.26 2ysbA6 TRP 38 HE1 -0.03 0.01 -0.01 -0.04 10.20 10.14 2ysbA6 TRP 38 HE3 0.01 0.16 -0.01 -0.04 7.59 7.71 2ysbA6 TRP 38 HZ2 -0.07 0.00 -0.03 -0.04 7.44 7.30 2ysbA6 TRP 38 HZ3 0.01 -0.05 -0.23 -0.04 7.13 6.82 2ysbA6 TRP 38 HH2 -0.10 -0.04 -0.05 -0.04 7.19 6.95 2ysbA6 SER 39 H 0.39 0.00 -0.09 -0.55 8.46 8.21 2ysbA6 SER 39 HA 0.41 0.19 0.84 -0.75 4.49 5.17 2ysbA6 SER 39 HB2 0.21 0.02 0.00 -0.04 3.95 4.14 2ysbA6 SER 39 HB3 0.18 0.04 0.10 -0.04 3.93 4.20 2ysbA6 HIS 40 H 0.25 0.10 0.16 -0.55 8.41 8.38 2ysbA6 HIS 40 HA -0.88 0.13 0.41 -0.75 4.63 3.53 2ysbA6 HIS 40 HB2 -0.18 0.03 0.18 -0.04 3.26 3.25 2ysbA6 HIS 40 HB3 -0.20 -0.16 0.09 -0.04 3.20 2.88 2ysbA6 HIS 40 HD2 -0.49 0.00 -0.02 -0.04 6.97 6.42 2ysbA6 HIS 40 HE1 -0.32 0.11 -0.27 -0.04 7.75 7.23 2ysbA6 PRO 41 HA -0.28 0.15 0.35 -0.51 4.44 4.15 2ysbA6 PRO 41 HB2 -0.93 0.05 -0.06 -0.04 2.28 1.30 2ysbA6 PRO 41 HB3 -1.35 0.04 0.05 -0.04 2.02 0.72 2ysbA6 PRO 41 HG2 -1.24 0.02 0.02 -0.04 2.03 0.79 2ysbA6 PRO 41 HG3 -3.00 0.03 0.02 -0.04 2.03 -0.96 2ysbA6 PRO 41 HD2 -2.16 0.01 0.19 -0.04 3.68 1.68 2ysbA6 PRO 41 HD3 -0.99 0.22 0.16 -0.04 3.65 3.00 2ysbA6 LEU 42 H 0.01 -0.01 -0.27 -0.55 8.37 7.56 2ysbA6 LEU 42 HA -0.13 0.18 0.54 -0.75 4.35 4.20 2ysbA6 LEU 42 HB2 -0.04 -0.08 -0.06 -0.04 1.64 1.42 2ysbA6 LEU 42 HB3 -0.09 0.04 -0.02 -0.04 1.64 1.53 2ysbA6 LEU 42 HG -0.09 -0.09 -0.08 -0.04 1.64 1.35 2ysbA6 LEU 42 HD13 -0.06 0.03 -0.18 -0.04 0.93 0.68 2ysbA6 LEU 42 HD23 -0.22 0.03 -0.12 -0.04 0.89 0.54 2ysbA6 GLU 43 H 0.02 -0.09 -0.32 -0.55 8.60 7.67 2ysbA6 GLU 43 HA -0.05 -0.04 0.33 -0.75 4.29 3.78 2ysbA6 GLU 43 HB2 0.03 0.08 0.15 -0.04 2.09 2.31 2ysbA6 GLU 43 HB3 0.02 0.08 0.04 -0.04 1.99 2.09 2ysbA6 GLU 43 HG2 -0.05 0.02 0.03 -0.04 2.34 2.30 2ysbA6 GLU 43 HG3 -0.10 -0.13 0.06 -0.04 2.34 2.13 2ysbA6 SER 44 H -0.03 0.15 0.20 -0.55 8.46 8.23 2ysbA6 SER 44 HA -0.00 -0.01 0.44 -0.75 4.49 4.16 2ysbA6 SER 44 HB2 -0.01 0.20 -0.06 -0.04 3.95 4.04 2ysbA6 SER 44 HB3 -0.03 0.07 -0.15 -0.04 3.93 3.78 2ysbA6 GLY 45 H -0.00 0.26 0.10 -0.55 8.43 8.24 2ysbA6 GLY 45 HA2 -0.01 0.11 0.42 -0.51 4.01 4.02 2ysbA6 GLY 45 HA3 -0.01 0.03 0.29 -0.51 4.01 3.81 2ysbA6 PRO 46 HA 0.00 0.10 0.47 -0.51 4.44 4.49 2ysbA6 PRO 46 HB2 -0.00 0.05 -0.01 -0.04 2.28 2.28 2ysbA6 PRO 46 HB3 -0.00 0.02 0.11 -0.04 2.02 2.11 2ysbA6 PRO 46 HG2 -0.00 0.05 0.12 -0.04 2.03 2.15 2ysbA6 PRO 46 HG3 -0.00 0.05 0.09 -0.04 2.03 2.13 2ysbA6 PRO 46 HD2 -0.01 0.14 0.22 -0.04 3.68 3.99 2ysbA6 PRO 46 HD3 -0.00 0.15 0.16 -0.04 3.65 3.91 2ysbA6 SER 47 H -0.01 0.16 -0.14 -0.55 8.46 7.92 2ysbA6 SER 47 HA -0.00 0.10 0.59 -0.75 4.49 4.42 2ysbA6 SER 47 HB2 -0.00 -0.05 0.02 -0.04 3.95 3.87 2ysbA6 SER 47 HB3 -0.00 0.05 -0.00 -0.04 3.93 3.93 2ysbA6 SER 48 H -0.00 0.16 0.04 -0.55 8.46 8.11 2ysbA6 SER 48 HA -0.01 0.19 0.79 -0.75 4.49 4.71 2ysbA6 SER 48 HB2 -0.01 0.04 0.00 -0.04 3.95 3.94 2ysbA6 SER 48 HB3 -0.01 -0.05 0.04 -0.04 3.93 3.87 2ysbA6 GLY 49 H -0.01 0.13 0.04 -0.55 8.43 8.04 2ysbA6 GLY 49 HA2 -0.01 0.05 0.13 -0.51 4.01 3.67 2ysbA6 GLY 49 HA3 -0.01 0.23 0.53 -0.51 4.01 4.26