============================================================================= 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 5.594 -2.179 4.046 -99.200 -91.000 TRP6 16 1.020 5.366 -0.618 2.292 -99.200 -91.000 TRP 20 1.040 -9.207 2.021 1.421 -99.200 -91.000 TRP6 20 1.020 -8.855 -0.022 2.546 -99.200 -91.000 TYR 27 0.840 -2.788 6.059 4.479 -99.200 -91.000 TYR 28 0.840 -0.932 -0.055 -0.564 -99.200 -91.000 HIS 31 0.900 3.437 0.587 10.922 -99.200 -91.000 HIS 37 0.900 6.497 3.902 0.099 -99.200 -91.000 TRP 38 1.040 -0.033 8.675 -2.722 -99.200 -91.000 TRP6 38 1.020 -1.920 8.776 -1.311 -99.200 -91.000 HIS 40 0.900 0.971 -4.432 -2.077 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ysbA15 GLY 1 HA2 0.01 -0.09 0.07 -0.51 4.01 3.49 2ysbA15 GLY 1 HA3 0.01 -0.02 0.22 -0.51 4.01 3.70 2ysbA15 SER 2 H 0.01 0.15 -0.01 -0.55 8.46 8.06 2ysbA15 SER 2 HA 0.01 0.12 0.89 -0.75 4.49 4.75 2ysbA15 SER 2 HB2 0.00 -0.01 0.00 -0.04 3.95 3.91 2ysbA15 SER 2 HB3 0.00 0.03 0.00 -0.04 3.93 3.93 2ysbA15 SER 3 H 0.01 0.18 0.15 -0.55 8.46 8.24 2ysbA15 SER 3 HA 0.01 0.00 0.33 -0.75 4.49 4.08 2ysbA15 SER 3 HB2 0.01 -0.06 -0.12 -0.04 3.95 3.74 2ysbA15 SER 3 HB3 0.01 0.20 0.16 -0.04 3.93 4.26 2ysbA15 GLY 4 H 0.01 0.18 -0.21 -0.55 8.43 7.87 2ysbA15 GLY 4 HA2 0.02 -0.01 0.19 -0.51 4.01 3.71 2ysbA15 GLY 4 HA3 0.02 0.19 0.73 -0.51 4.01 4.45 2ysbA15 SER 5 H 0.03 0.32 0.12 -0.55 8.46 8.38 2ysbA15 SER 5 HA 0.02 0.09 0.39 -0.75 4.49 4.23 2ysbA15 SER 5 HB2 0.02 0.19 -0.33 -0.04 3.95 3.79 2ysbA15 SER 5 HB3 0.04 -0.03 -0.17 -0.04 3.93 3.72 2ysbA15 SER 6 H 0.03 0.13 0.13 -0.55 8.46 8.21 2ysbA15 SER 6 HA 0.05 0.20 0.80 -0.75 4.49 4.78 2ysbA15 SER 6 HB2 0.03 0.00 0.16 -0.04 3.95 4.10 2ysbA15 SER 6 HB3 0.04 0.04 0.04 -0.04 3.93 4.00 2ysbA15 GLY 7 H 0.05 0.05 0.05 -0.55 8.43 8.03 2ysbA15 GLY 7 HA2 0.10 -0.04 0.35 -0.51 4.01 3.91 2ysbA15 GLY 7 HA3 0.11 0.19 0.52 -0.51 4.01 4.31 2ysbA15 GLU 8 H 0.05 0.07 0.17 -0.55 8.60 8.35 2ysbA15 GLU 8 HA 0.02 0.30 0.88 -0.75 4.29 4.73 2ysbA15 GLU 8 HB2 -0.05 0.07 0.11 -0.04 2.09 2.17 2ysbA15 GLU 8 HB3 -0.02 0.07 -0.02 -0.04 1.99 1.98 2ysbA15 GLU 8 HG2 -0.02 -0.06 0.00 -0.04 2.34 2.22 2ysbA15 GLU 8 HG3 -0.12 -0.15 -0.06 -0.04 2.34 1.97 2ysbA15 ASP 9 H 0.09 -0.05 0.08 -0.55 8.40 7.97 2ysbA15 ASP 9 HA 0.14 -0.00 0.33 -0.75 4.63 4.34 2ysbA15 ASP 9 HB2 0.14 -0.04 -0.04 -0.04 2.71 2.73 2ysbA15 ASP 9 HB3 0.08 0.11 -0.09 -0.04 2.70 2.76 2ysbA15 LEU 10 H -0.18 -0.18 -0.51 -0.55 8.37 6.96 2ysbA15 LEU 10 HA -0.12 0.15 0.28 -0.75 4.35 3.90 2ysbA15 LEU 10 HB2 -1.29 -0.15 -0.05 -0.04 1.64 0.11 2ysbA15 LEU 10 HB3 -0.38 0.09 -0.11 -0.04 1.64 1.21 2ysbA15 LEU 10 HG -0.32 -0.12 -0.04 -0.04 1.64 1.11 2ysbA15 LEU 10 HD13 -0.35 -0.01 -0.11 -0.04 0.93 0.42 2ysbA15 LEU 10 HD23 -0.13 0.05 -0.00 -0.04 0.89 0.77 2ysbA15 PRO 11 HA 0.02 0.10 0.48 -0.51 4.44 4.53 2ysbA15 PRO 11 HB2 -0.02 0.05 0.16 -0.04 2.28 2.44 2ysbA15 PRO 11 HB3 -0.01 0.02 0.13 -0.04 2.02 2.12 2ysbA15 PRO 11 HG2 -0.05 0.01 0.08 -0.04 2.03 2.04 2ysbA15 PRO 11 HG3 -0.04 0.03 0.09 -0.04 2.03 2.07 2ysbA15 PRO 11 HD2 -0.11 0.02 0.13 -0.04 3.68 3.68 2ysbA15 PRO 11 HD3 -0.05 0.15 0.16 -0.04 3.65 3.88 2ysbA15 LEU 12 H 0.08 0.39 0.27 -0.55 8.37 8.56 2ysbA15 LEU 12 HA -0.12 -0.07 0.25 -0.75 4.35 3.66 2ysbA15 LEU 12 HB2 0.06 0.00 0.09 -0.04 1.64 1.75 2ysbA15 LEU 12 HB3 0.02 0.03 -0.01 -0.04 1.64 1.64 2ysbA15 LEU 12 HG 0.14 0.15 0.03 -0.04 1.64 1.93 2ysbA15 LEU 12 HD13 0.15 -0.02 -0.08 -0.04 0.93 0.94 2ysbA15 LEU 12 HD23 -0.67 -0.03 -0.04 -0.04 0.89 0.11 2ysbA15 PRO 13 HA -0.07 0.16 0.44 -0.51 4.44 4.46 2ysbA15 PRO 13 HB2 -0.11 0.07 -0.04 -0.04 2.28 2.16 2ysbA15 PRO 13 HB3 -0.23 0.05 0.08 -0.04 2.02 1.88 2ysbA15 PRO 13 HG2 -1.05 -0.05 -0.08 -0.04 2.03 0.81 2ysbA15 PRO 13 HG3 -0.98 0.04 -0.02 -0.04 2.03 1.03 2ysbA15 PRO 13 HD2 -0.60 0.00 0.16 -0.04 3.68 3.20 2ysbA15 PRO 13 HD3 -0.48 0.11 0.10 -0.04 3.65 3.35 2ysbA15 PRO 14 HA 0.08 0.07 0.49 -0.51 4.44 4.57 2ysbA15 PRO 14 HB2 0.05 0.02 0.11 -0.04 2.28 2.42 2ysbA15 PRO 14 HB3 0.03 0.04 0.13 -0.04 2.02 2.19 2ysbA15 PRO 14 HG2 0.05 0.02 0.17 -0.04 2.03 2.22 2ysbA15 PRO 14 HG3 0.02 0.05 0.12 -0.04 2.03 2.17 2ysbA15 PRO 14 HD2 -0.01 0.08 0.20 -0.04 3.68 3.90 2ysbA15 PRO 14 HD3 -0.01 0.18 0.20 -0.04 3.65 3.98 2ysbA15 GLY 15 H 0.16 0.26 0.32 -0.55 8.43 8.63 2ysbA15 GLY 15 HA2 0.15 0.03 0.31 -0.51 4.01 3.99 2ysbA15 GLY 15 HA3 0.19 0.16 0.91 -0.51 4.01 4.76 2ysbA15 TRP 16 H 0.35 0.35 0.17 -0.55 7.97 8.30 2ysbA15 TRP 16 HA -0.07 0.32 1.14 -0.75 4.62 5.25 2ysbA15 TRP 16 HB2 -0.08 0.13 0.05 -0.04 3.23 3.29 2ysbA15 TRP 16 HB3 -0.12 -0.04 -0.01 -0.04 3.23 3.02 2ysbA15 TRP 16 HD1 -0.05 -0.05 -0.51 -0.04 7.22 6.58 2ysbA15 TRP 16 HE1 -0.08 0.01 -0.11 -0.04 10.20 9.98 2ysbA15 TRP 16 HE3 -0.17 -0.05 -0.15 -0.04 7.59 7.18 2ysbA15 TRP 16 HZ2 -0.22 0.01 -0.07 -0.04 7.44 7.11 2ysbA15 TRP 16 HZ3 -0.13 0.08 -0.08 -0.04 7.13 6.96 2ysbA15 TRP 16 HH2 -0.76 0.02 -0.11 -0.04 7.19 6.30 2ysbA15 SER 17 H -0.02 0.50 0.31 -0.55 8.46 8.70 2ysbA15 SER 17 HA 0.09 0.12 0.79 -0.75 4.49 4.73 2ysbA15 SER 17 HB2 0.07 0.05 0.06 -0.04 3.95 4.09 2ysbA15 SER 17 HB3 0.20 0.02 -0.26 -0.04 3.93 3.85 2ysbA15 VAL 18 H -0.00 0.17 0.18 -0.55 8.24 8.03 2ysbA15 VAL 18 HA -0.36 0.26 0.94 -0.75 4.13 4.21 2ysbA15 VAL 18 HB 0.14 -0.04 0.03 -0.04 2.12 2.21 2ysbA15 VAL 18 HG13 -0.18 0.00 -0.03 -0.04 0.97 0.72 2ysbA15 VAL 18 HG23 -0.85 -0.01 -0.12 -0.04 0.95 -0.07 2ysbA15 ASP 19 H -0.96 0.64 0.37 -0.55 8.40 7.91 2ysbA15 ASP 19 HA -0.20 0.09 0.71 -0.75 4.63 4.48 2ysbA15 ASP 19 HB2 -0.74 -0.00 -0.06 -0.04 2.71 1.87 2ysbA15 ASP 19 HB3 -0.04 0.02 -0.09 -0.04 2.70 2.54 2ysbA15 TRP 20 H 0.43 0.17 0.14 -0.55 7.97 8.16 2ysbA15 TRP 20 HA 0.14 0.35 0.91 -0.75 4.62 5.27 2ysbA15 TRP 20 HB2 0.05 -0.03 0.10 -0.04 3.23 3.31 2ysbA15 TRP 20 HB3 0.07 0.09 -0.11 -0.04 3.23 3.23 2ysbA15 TRP 20 HD1 0.06 0.09 -0.38 -0.04 7.22 6.95 2ysbA15 TRP 20 HE1 0.04 0.02 -0.04 -0.04 10.20 10.18 2ysbA15 TRP 20 HE3 0.01 -0.02 0.04 -0.04 7.59 7.57 2ysbA15 TRP 20 HZ2 0.05 -0.01 -0.03 -0.04 7.44 7.41 2ysbA15 TRP 20 HZ3 0.02 0.04 -0.04 -0.04 7.13 7.11 2ysbA15 TRP 20 HH2 0.04 0.01 -0.04 -0.04 7.19 7.17 2ysbA15 THR 21 H 0.34 0.53 0.30 -0.55 8.28 8.90 2ysbA15 THR 21 HA 0.20 0.17 0.58 -0.75 4.39 4.58 2ysbA15 THR 21 HB 0.08 -0.07 0.16 -0.04 4.32 4.46 2ysbA15 THR 21 HG23 0.05 0.04 -0.00 -0.04 1.22 1.27 2ysbA15 MET 22 H 0.09 0.14 0.15 -0.55 8.47 8.30 2ysbA15 MET 22 HA 0.08 0.13 0.34 -0.75 4.52 4.31 2ysbA15 MET 22 HB2 0.05 -0.11 0.17 -0.04 2.15 2.21 2ysbA15 MET 22 HB3 0.04 0.08 0.02 -0.04 2.03 2.13 2ysbA15 MET 22 HG2 0.06 -0.03 0.14 -0.04 2.63 2.76 2ysbA15 MET 22 HG3 0.04 0.02 0.08 -0.04 2.56 2.65 2ysbA15 MET 22 HE3 0.04 0.00 0.02 -0.04 2.10 2.12 2ysbA15 ARG 23 H 0.06 0.03 -0.08 -0.55 8.46 7.92 2ysbA15 ARG 23 HA 0.04 0.07 0.33 -0.75 4.34 4.01 2ysbA15 ARG 23 HB2 0.06 -0.12 0.01 -0.04 1.90 1.80 2ysbA15 ARG 23 HB3 0.02 0.07 -0.01 -0.04 1.80 1.84 2ysbA15 ARG 23 HG2 0.02 0.03 0.06 -0.04 1.67 1.74 2ysbA15 ARG 23 HG3 0.04 -0.06 0.06 -0.04 1.67 1.67 2ysbA15 ARG 23 HD2 -0.01 -0.01 -0.00 -0.04 3.22 3.16 2ysbA15 ARG 23 HD3 -0.01 0.04 0.00 -0.04 3.22 3.22 2ysbA15 GLY 24 H 0.14 -0.07 -0.55 -0.55 8.43 7.40 2ysbA15 GLY 24 HA2 0.18 0.11 0.22 -0.51 4.01 4.01 2ysbA15 GLY 24 HA3 0.10 0.20 0.94 -0.51 4.01 4.74 2ysbA15 ARG 25 H 0.19 -0.12 0.08 -0.55 8.46 8.06 2ysbA15 ARG 25 HA 0.16 0.22 0.82 -0.75 4.34 4.79 2ysbA15 ARG 25 HB2 0.17 -0.12 0.09 -0.04 1.90 2.00 2ysbA15 ARG 25 HB3 0.20 0.08 -0.07 -0.04 1.80 1.97 2ysbA15 ARG 25 HG2 -0.15 0.07 -0.01 -0.04 1.67 1.54 2ysbA15 ARG 25 HG3 -0.02 0.01 -0.19 -0.04 1.67 1.42 2ysbA15 ARG 25 HD2 -0.13 -0.07 -0.04 -0.04 3.22 2.94 2ysbA15 ARG 25 HD3 -0.71 0.01 -0.03 -0.04 3.22 2.45 2ysbA15 LYS 26 H 0.14 0.20 0.18 -0.55 8.42 8.38 2ysbA15 LYS 26 HA -0.60 0.17 0.78 -0.75 4.32 3.91 2ysbA15 LYS 26 HB2 -0.26 0.03 0.02 -0.04 1.87 1.62 2ysbA15 LYS 26 HB3 -0.09 0.02 0.19 -0.04 1.79 1.87 2ysbA15 LYS 26 HG2 -0.93 0.05 -0.33 -0.04 1.46 0.21 2ysbA15 LYS 26 HG3 -1.54 -0.02 -0.11 -0.04 1.46 -0.25 2ysbA15 LYS 26 HD2 -0.01 0.02 -0.00 -0.04 1.69 1.66 2ysbA15 LYS 26 HD3 -0.08 -0.04 -0.10 -0.04 1.68 1.43 2ysbA15 LYS 26 HE2 0.20 -0.01 -0.02 -0.04 2.99 3.12 2ysbA15 LYS 26 HE3 0.47 0.05 -0.01 -0.04 2.99 3.46 2ysbA15 TYR 27 H -0.33 0.61 0.35 -0.55 8.29 8.36 2ysbA15 TYR 27 HA -0.35 0.28 1.01 -0.75 4.56 4.75 2ysbA15 TYR 27 HB2 -0.70 -0.04 -0.06 -0.04 3.06 2.22 2ysbA15 TYR 27 HB3 -0.38 -0.05 -0.12 -0.04 2.98 2.39 2ysbA15 TYR 27 HD2 -0.22 0.01 -0.05 -0.04 7.15 6.85 2ysbA15 TYR 27 HE2 -0.11 -0.04 -0.23 -0.04 6.85 6.42 2ysbA15 TYR 28 H -0.15 0.72 0.29 -0.55 8.29 8.60 2ysbA15 TYR 28 HA -0.23 0.15 0.91 -0.75 4.56 4.64 2ysbA15 TYR 28 HB2 0.33 0.05 0.10 -0.04 3.06 3.50 2ysbA15 TYR 28 HB3 0.29 -0.04 -0.05 -0.04 2.98 3.14 2ysbA15 TYR 28 HD2 0.03 0.14 -0.23 -0.04 7.15 7.04 2ysbA15 TYR 28 HE2 0.09 -0.03 -0.27 -0.04 6.85 6.59 2ysbA15 ILE 29 H -0.20 0.78 0.35 -0.55 8.25 8.63 2ysbA15 ILE 29 HA -0.32 0.09 0.82 -0.75 4.18 4.02 2ysbA15 ILE 29 HB -0.38 0.02 0.14 -0.04 1.89 1.63 2ysbA15 ILE 29 HG12 0.05 -0.03 -0.10 -0.04 1.49 1.36 2ysbA15 ILE 29 HG13 -0.26 -0.04 -0.15 -0.04 1.21 0.72 2ysbA15 ILE 29 HG23 -0.40 -0.00 -0.22 -0.04 0.93 0.26 2ysbA15 ILE 29 HD13 -0.11 -0.00 -0.07 -0.04 0.88 0.65 2ysbA15 ASP 30 H -0.60 0.56 0.21 -0.55 8.40 8.02 2ysbA15 ASP 30 HA -1.56 0.18 0.99 -0.75 4.63 3.49 2ysbA15 ASP 30 HB2 -0.53 -0.24 0.32 -0.04 2.71 2.21 2ysbA15 ASP 30 HB3 -0.87 -0.09 0.08 -0.04 2.70 1.78 2ysbA15 HIS 31 H -0.46 0.82 0.36 -0.55 8.41 8.58 2ysbA15 HIS 31 HA -0.15 0.09 0.60 -0.75 4.63 4.43 2ysbA15 HIS 31 HB2 -0.08 0.12 0.20 -0.04 3.26 3.47 2ysbA15 HIS 31 HB3 -0.06 -0.02 0.09 -0.04 3.20 3.17 2ysbA15 HIS 31 HD2 -0.05 0.02 -0.33 -0.04 6.97 6.57 2ysbA15 HIS 31 HE1 -0.06 -0.01 -0.08 -0.04 7.75 7.56 2ysbA15 ASN 32 H -0.12 0.09 -0.03 -0.55 8.53 7.93 2ysbA15 ASN 32 HA 0.03 0.15 0.51 -0.75 4.76 4.69 2ysbA15 ASN 32 HB2 0.09 -0.03 -0.01 -0.04 2.88 2.89 2ysbA15 ASN 32 HB3 0.07 0.05 0.07 -0.04 2.79 2.94 2ysbA15 ASN 32 HD21 0.21 -0.08 -0.05 -0.04 7.03 7.07 2ysbA15 ASN 32 HD22 0.42 -0.00 -0.22 -0.04 7.74 7.90 2ysbA15 THR 33 H -0.13 -0.09 -0.27 -0.55 8.28 7.24 2ysbA15 THR 33 HA -0.02 0.25 0.84 -0.75 4.39 4.71 2ysbA15 THR 33 HB -0.00 0.04 0.02 -0.04 4.32 4.33 2ysbA15 THR 33 HG23 0.05 -0.01 -0.17 -0.04 1.22 1.05 2ysbA15 ASN 34 H -0.16 0.01 -0.18 -0.55 8.53 7.66 2ysbA15 ASN 34 HA -0.14 0.07 0.41 -0.75 4.76 4.35 2ysbA15 ASN 34 HB2 -0.05 -0.00 -0.34 -0.04 2.88 2.44 2ysbA15 ASN 34 HB3 -0.06 0.12 0.34 -0.04 2.79 3.15 2ysbA15 ASN 34 HD21 -0.04 0.02 0.06 -0.04 7.03 7.03 2ysbA15 ASN 34 HD22 -0.04 -0.05 0.03 -0.04 7.74 7.65 2ysbA15 THR 35 H -0.26 0.20 0.18 -0.55 8.28 7.84 2ysbA15 THR 35 HA -0.18 0.15 0.82 -0.75 4.39 4.43 2ysbA15 THR 35 HB -0.20 0.09 0.01 -0.04 4.32 4.18 2ysbA15 THR 35 HG23 -0.08 0.04 -0.15 -0.04 1.22 0.98 2ysbA15 THR 36 H -0.28 0.15 0.18 -0.55 8.28 7.77 2ysbA15 THR 36 HA -0.23 0.27 1.02 -0.75 4.39 4.70 2ysbA15 THR 36 HB -0.33 -0.02 -0.01 -0.04 4.32 3.92 2ysbA15 THR 36 HG23 -0.11 -0.01 -0.14 -0.04 1.22 0.92 2ysbA15 HIS 37 H -0.05 0.54 0.30 -0.55 8.41 8.65 2ysbA15 HIS 37 HA -0.11 0.05 0.71 -0.75 4.63 4.53 2ysbA15 HIS 37 HB2 0.38 0.05 0.04 -0.04 3.26 3.68 2ysbA15 HIS 37 HB3 0.21 -0.05 0.03 -0.04 3.20 3.35 2ysbA15 HIS 37 HD2 0.12 -0.06 -0.01 -0.04 6.97 6.98 2ysbA15 HIS 37 HE1 -0.03 -0.06 -0.16 -0.04 7.75 7.46 2ysbA15 TRP 38 H 0.10 0.16 0.16 -0.55 7.97 7.85 2ysbA15 TRP 38 HA 0.06 0.10 0.58 -0.75 4.62 4.61 2ysbA15 TRP 38 HB2 0.08 -0.02 0.13 -0.04 3.23 3.38 2ysbA15 TRP 38 HB3 0.06 0.04 0.07 -0.04 3.23 3.36 2ysbA15 TRP 38 HD1 0.01 0.02 0.03 -0.04 7.22 7.24 2ysbA15 TRP 38 HE1 -0.03 0.02 -0.02 -0.04 10.20 10.13 2ysbA15 TRP 38 HE3 -0.00 0.18 -0.04 -0.04 7.59 7.68 2ysbA15 TRP 38 HZ2 -0.08 0.01 -0.04 -0.04 7.44 7.29 2ysbA15 TRP 38 HZ3 0.01 -0.04 -0.28 -0.04 7.13 6.78 2ysbA15 TRP 38 HH2 -0.11 -0.04 -0.05 -0.04 7.19 6.94 2ysbA15 SER 39 H 0.39 -0.01 -0.09 -0.55 8.46 8.20 2ysbA15 SER 39 HA 0.39 0.20 0.81 -0.75 4.49 5.13 2ysbA15 SER 39 HB2 0.21 0.01 -0.01 -0.04 3.95 4.12 2ysbA15 SER 39 HB3 0.17 0.00 0.07 -0.04 3.93 4.12 2ysbA15 HIS 40 H 0.20 0.10 0.11 -0.55 8.41 8.27 2ysbA15 HIS 40 HA -0.78 0.19 0.48 -0.75 4.63 3.77 2ysbA15 HIS 40 HB2 -0.18 0.04 0.12 -0.04 3.26 3.19 2ysbA15 HIS 40 HB3 -0.20 -0.17 0.06 -0.04 3.20 2.85 2ysbA15 HIS 40 HD2 -0.50 0.01 -0.04 -0.04 6.97 6.39 2ysbA15 HIS 40 HE1 -0.28 0.12 -0.33 -0.04 7.75 7.22 2ysbA15 PRO 41 HA -0.38 0.12 0.36 -0.51 4.44 4.03 2ysbA15 PRO 41 HB2 -1.03 0.08 -0.06 -0.04 2.28 1.23 2ysbA15 PRO 41 HB3 -1.75 0.04 0.04 -0.04 2.02 0.31 2ysbA15 PRO 41 HG2 -1.16 0.04 0.04 -0.04 2.03 0.91 2ysbA15 PRO 41 HG3 -2.65 0.05 0.02 -0.04 2.03 -0.59 2ysbA15 PRO 41 HD2 -2.09 0.04 0.18 -0.04 3.68 1.77 2ysbA15 PRO 41 HD3 -0.93 0.24 0.17 -0.04 3.65 3.09 2ysbA15 LEU 42 H -0.02 0.01 -0.20 -0.55 8.37 7.61 2ysbA15 LEU 42 HA -0.14 0.22 0.56 -0.75 4.35 4.23 2ysbA15 LEU 42 HB2 -0.02 -0.09 -0.09 -0.04 1.64 1.40 2ysbA15 LEU 42 HB3 -0.09 0.06 -0.02 -0.04 1.64 1.55 2ysbA15 LEU 42 HG -0.15 -0.12 -0.08 -0.04 1.64 1.25 2ysbA15 LEU 42 HD13 -0.04 0.04 -0.23 -0.04 0.93 0.67 2ysbA15 LEU 42 HD23 -0.21 0.02 -0.10 -0.04 0.89 0.56 2ysbA15 GLU 43 H 0.03 -0.14 -0.37 -0.55 8.60 7.58 2ysbA15 GLU 43 HA -0.06 0.01 0.28 -0.75 4.29 3.76 2ysbA15 GLU 43 HB2 0.02 0.18 0.11 -0.04 2.09 2.36 2ysbA15 GLU 43 HB3 0.01 0.03 -0.05 -0.04 1.99 1.94 2ysbA15 GLU 43 HG2 -0.11 -0.05 0.02 -0.04 2.34 2.16 2ysbA15 GLU 43 HG3 0.05 -0.13 0.07 -0.04 2.34 2.29 2ysbA15 SER 44 H -0.03 0.11 -0.22 -0.55 8.46 7.77 2ysbA15 SER 44 HA -0.01 0.05 0.45 -0.75 4.49 4.22 2ysbA15 SER 44 HB2 0.01 -0.06 0.04 -0.04 3.95 3.89 2ysbA15 SER 44 HB3 -0.02 0.05 -0.04 -0.04 3.93 3.88 2ysbA15 GLY 45 H -0.01 0.19 0.20 -0.55 8.43 8.26 2ysbA15 GLY 45 HA2 -0.03 0.08 0.39 -0.51 4.01 3.94 2ysbA15 GLY 45 HA3 -0.03 0.11 0.38 -0.51 4.01 3.96 2ysbA15 PRO 46 HA -0.01 0.08 0.39 -0.51 4.44 4.39 2ysbA15 PRO 46 HB2 -0.01 0.02 0.08 -0.04 2.28 2.33 2ysbA15 PRO 46 HB3 -0.01 0.01 0.11 -0.04 2.02 2.10 2ysbA15 PRO 46 HG2 -0.02 0.04 -0.01 -0.04 2.03 2.00 2ysbA15 PRO 46 HG3 -0.01 0.04 0.06 -0.04 2.03 2.07 2ysbA15 PRO 46 HD2 -0.03 0.16 0.21 -0.04 3.68 3.98 2ysbA15 PRO 46 HD3 -0.02 0.13 0.16 -0.04 3.65 3.88 2ysbA15 SER 47 H -0.01 0.02 -0.82 -0.55 8.46 7.10 2ysbA15 SER 47 HA -0.01 0.10 0.70 -0.75 4.49 4.53 2ysbA15 SER 47 HB2 -0.02 0.03 0.04 -0.04 3.95 3.97 2ysbA15 SER 47 HB3 -0.01 -0.00 -0.06 -0.04 3.93 3.81 2ysbA15 SER 48 H -0.01 0.27 0.19 -0.55 8.46 8.36 2ysbA15 SER 48 HA -0.00 0.10 0.69 -0.75 4.49 4.51 2ysbA15 SER 48 HB2 -0.00 0.12 -0.25 -0.04 3.95 3.78 2ysbA15 SER 48 HB3 -0.00 0.01 -0.03 -0.04 3.93 3.87 2ysbA15 GLY 49 H -0.00 0.14 0.04 -0.55 8.43 8.06 2ysbA15 GLY 49 HA2 -0.00 0.20 0.53 -0.51 4.01 4.23 2ysbA15 GLY 49 HA3 -0.00 0.07 0.14 -0.51 4.01 3.70