============================================================================= 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 5.557 -2.236 4.130 -99.200 -91.000 TRP6 16 1.020 5.336 -0.621 2.424 -99.200 -91.000 TRP 20 1.040 -9.209 2.007 1.583 -99.200 -91.000 TRP6 20 1.020 -8.803 -0.006 2.744 -99.200 -91.000 TYR 27 0.840 -2.793 6.102 4.368 -99.200 -91.000 TYR 28 0.840 -0.941 -0.146 -0.517 -99.200 -91.000 HIS 31 0.900 3.347 0.783 11.000 -99.200 -91.000 HIS 37 0.900 6.521 3.506 0.203 -99.200 -91.000 TRP 38 1.040 -0.113 8.566 -2.844 -99.200 -91.000 TRP6 38 1.020 -1.997 8.720 -1.432 -99.200 -91.000 HIS 40 0.900 1.169 -4.527 -1.987 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ysbA9 GLY 1 HA2 0.02 -0.00 0.09 -0.51 4.01 3.61 2ysbA9 GLY 1 HA3 0.02 -0.11 0.16 -0.51 4.01 3.56 2ysbA9 SER 2 H 0.01 0.06 0.03 -0.55 8.46 8.01 2ysbA9 SER 2 HA 0.01 0.15 0.57 -0.75 4.49 4.47 2ysbA9 SER 2 HB2 0.01 0.00 0.07 -0.04 3.95 3.99 2ysbA9 SER 2 HB3 0.01 -0.07 0.15 -0.04 3.93 3.97 2ysbA9 SER 3 H 0.01 0.05 0.03 -0.55 8.46 8.00 2ysbA9 SER 3 HA 0.01 0.18 0.81 -0.75 4.49 4.74 2ysbA9 SER 3 HB2 0.01 -0.04 0.07 -0.04 3.95 3.95 2ysbA9 SER 3 HB3 0.01 -0.01 0.16 -0.04 3.93 4.05 2ysbA9 GLY 4 H 0.02 0.37 0.06 -0.55 8.43 8.32 2ysbA9 GLY 4 HA2 0.02 -0.02 0.23 -0.51 4.01 3.73 2ysbA9 GLY 4 HA3 0.02 0.12 0.66 -0.51 4.01 4.30 2ysbA9 SER 5 H 0.04 0.13 0.08 -0.55 8.46 8.16 2ysbA9 SER 5 HA 0.07 -0.07 0.32 -0.75 4.49 4.06 2ysbA9 SER 5 HB2 0.03 0.20 -0.32 -0.04 3.95 3.83 2ysbA9 SER 5 HB3 0.05 -0.00 0.22 -0.04 3.93 4.15 2ysbA9 SER 6 H 0.05 -0.08 -0.17 -0.55 8.46 7.71 2ysbA9 SER 6 HA 0.07 0.27 0.78 -0.75 4.49 4.85 2ysbA9 SER 6 HB2 0.05 0.06 0.00 -0.04 3.95 4.02 2ysbA9 SER 6 HB3 0.04 0.05 -0.08 -0.04 3.93 3.90 2ysbA9 GLY 7 H 0.07 -0.11 -0.00 -0.55 8.43 7.84 2ysbA9 GLY 7 HA2 0.13 -0.09 0.39 -0.51 4.01 3.92 2ysbA9 GLY 7 HA3 0.16 0.31 0.84 -0.51 4.01 4.81 2ysbA9 GLU 8 H -0.00 0.10 0.12 -0.55 8.60 8.27 2ysbA9 GLU 8 HA 0.01 0.26 0.62 -0.75 4.29 4.42 2ysbA9 GLU 8 HB2 -0.10 -0.04 0.10 -0.04 2.09 2.00 2ysbA9 GLU 8 HB3 -0.04 0.10 0.14 -0.04 1.99 2.15 2ysbA9 GLU 8 HG2 -0.00 -0.01 -0.09 -0.04 2.34 2.20 2ysbA9 GLU 8 HG3 -0.03 -0.06 0.06 -0.04 2.34 2.26 2ysbA9 ASP 9 H 0.07 0.07 -0.70 -0.55 8.40 7.29 2ysbA9 ASP 9 HA 0.12 0.01 0.24 -0.75 4.63 4.24 2ysbA9 ASP 9 HB2 0.10 0.02 -0.09 -0.04 2.71 2.70 2ysbA9 ASP 9 HB3 0.05 0.09 -0.05 -0.04 2.70 2.75 2ysbA9 LEU 10 H -0.25 -0.22 -0.62 -0.55 8.37 6.73 2ysbA9 LEU 10 HA -0.16 0.16 0.30 -0.75 4.35 3.90 2ysbA9 LEU 10 HB2 -1.38 -0.17 -0.06 -0.04 1.64 -0.01 2ysbA9 LEU 10 HB3 -0.43 0.11 -0.11 -0.04 1.64 1.17 2ysbA9 LEU 10 HG -0.31 -0.16 -0.04 -0.04 1.64 1.09 2ysbA9 LEU 10 HD13 -0.29 -0.02 -0.10 -0.04 0.93 0.48 2ysbA9 LEU 10 HD23 -0.14 0.06 0.00 -0.04 0.89 0.77 2ysbA9 PRO 11 HA 0.01 0.10 0.45 -0.51 4.44 4.48 2ysbA9 PRO 11 HB2 -0.02 0.06 0.14 -0.04 2.28 2.41 2ysbA9 PRO 11 HB3 -0.02 0.02 0.12 -0.04 2.02 2.11 2ysbA9 PRO 11 HG2 -0.06 0.01 0.09 -0.04 2.03 2.02 2ysbA9 PRO 11 HG3 -0.04 0.03 0.08 -0.04 2.03 2.06 2ysbA9 PRO 11 HD2 -0.13 0.01 0.13 -0.04 3.68 3.65 2ysbA9 PRO 11 HD3 -0.07 0.16 0.17 -0.04 3.65 3.87 2ysbA9 LEU 12 H 0.07 0.32 0.25 -0.55 8.37 8.46 2ysbA9 LEU 12 HA -0.12 -0.06 0.26 -0.75 4.35 3.67 2ysbA9 LEU 12 HB2 0.05 -0.00 0.07 -0.04 1.64 1.71 2ysbA9 LEU 12 HB3 -0.01 0.03 -0.02 -0.04 1.64 1.60 2ysbA9 LEU 12 HG 0.15 0.15 0.03 -0.04 1.64 1.93 2ysbA9 LEU 12 HD13 0.14 -0.01 -0.07 -0.04 0.93 0.94 2ysbA9 LEU 12 HD23 -0.79 -0.03 -0.04 -0.04 0.89 -0.01 2ysbA9 PRO 13 HA -0.06 0.16 0.44 -0.51 4.44 4.46 2ysbA9 PRO 13 HB2 -0.06 0.08 -0.03 -0.04 2.28 2.22 2ysbA9 PRO 13 HB3 -0.19 0.05 0.09 -0.04 2.02 1.92 2ysbA9 PRO 13 HG2 -0.85 -0.06 -0.06 -0.04 2.03 1.03 2ysbA9 PRO 13 HG3 -0.84 0.04 -0.01 -0.04 2.03 1.18 2ysbA9 PRO 13 HD2 -0.65 0.00 0.16 -0.04 3.68 3.16 2ysbA9 PRO 13 HD3 -0.46 0.12 0.11 -0.04 3.65 3.38 2ysbA9 PRO 14 HA 0.07 0.08 0.49 -0.51 4.44 4.56 2ysbA9 PRO 14 HB2 0.05 0.03 0.09 -0.04 2.28 2.41 2ysbA9 PRO 14 HB3 0.03 0.04 0.13 -0.04 2.02 2.18 2ysbA9 PRO 14 HG2 0.05 0.02 0.17 -0.04 2.03 2.23 2ysbA9 PRO 14 HG3 0.02 0.05 0.12 -0.04 2.03 2.17 2ysbA9 PRO 14 HD2 -0.00 0.07 0.20 -0.04 3.68 3.92 2ysbA9 PRO 14 HD3 0.00 0.18 0.20 -0.04 3.65 3.98 2ysbA9 GLY 15 H 0.14 0.29 0.28 -0.55 8.43 8.58 2ysbA9 GLY 15 HA2 0.10 0.02 0.33 -0.51 4.01 3.95 2ysbA9 GLY 15 HA3 0.16 0.16 0.87 -0.51 4.01 4.69 2ysbA9 TRP 16 H 0.38 0.38 0.03 -0.55 7.97 8.21 2ysbA9 TRP 16 HA -0.01 0.22 0.95 -0.75 4.62 5.03 2ysbA9 TRP 16 HB2 -0.08 0.12 0.06 -0.04 3.23 3.29 2ysbA9 TRP 16 HB3 -0.11 -0.04 0.01 -0.04 3.23 3.05 2ysbA9 TRP 16 HD1 -0.05 -0.01 -0.32 -0.04 7.22 6.79 2ysbA9 TRP 16 HE1 -0.10 0.02 -0.08 -0.04 10.20 9.99 2ysbA9 TRP 16 HE3 -0.17 -0.05 -0.17 -0.04 7.59 7.17 2ysbA9 TRP 16 HZ2 -0.31 0.02 -0.06 -0.04 7.44 7.05 2ysbA9 TRP 16 HZ3 -0.20 0.09 -0.08 -0.04 7.13 6.91 2ysbA9 TRP 16 HH2 -1.33 0.04 -0.10 -0.04 7.19 5.75 2ysbA9 SER 17 H 0.07 0.46 0.31 -0.55 8.46 8.75 2ysbA9 SER 17 HA 0.10 0.09 0.72 -0.75 4.49 4.64 2ysbA9 SER 17 HB2 0.09 -0.05 0.04 -0.04 3.95 3.99 2ysbA9 SER 17 HB3 0.06 0.06 0.02 -0.04 3.93 4.02 2ysbA9 VAL 18 H 0.01 0.16 0.17 -0.55 8.24 8.04 2ysbA9 VAL 18 HA -0.32 0.26 0.94 -0.75 4.13 4.25 2ysbA9 VAL 18 HB 0.14 -0.05 0.03 -0.04 2.12 2.20 2ysbA9 VAL 18 HG13 -0.16 0.00 -0.03 -0.04 0.97 0.74 2ysbA9 VAL 18 HG23 -0.82 0.01 -0.11 -0.04 0.95 -0.02 2ysbA9 ASP 19 H -0.95 0.65 0.38 -0.55 8.40 7.93 2ysbA9 ASP 19 HA -0.19 0.09 0.72 -0.75 4.63 4.50 2ysbA9 ASP 19 HB2 -0.73 -0.01 -0.05 -0.04 2.71 1.87 2ysbA9 ASP 19 HB3 -0.07 0.01 -0.09 -0.04 2.70 2.51 2ysbA9 TRP 20 H 0.44 0.16 0.14 -0.55 7.97 8.16 2ysbA9 TRP 20 HA 0.14 0.35 0.92 -0.75 4.62 5.28 2ysbA9 TRP 20 HB2 0.05 -0.03 0.10 -0.04 3.23 3.31 2ysbA9 TRP 20 HB3 0.07 0.08 -0.10 -0.04 3.23 3.24 2ysbA9 TRP 20 HD1 0.06 0.07 -0.38 -0.04 7.22 6.92 2ysbA9 TRP 20 HE1 0.04 0.04 -0.05 -0.04 10.20 10.19 2ysbA9 TRP 20 HE3 0.01 -0.03 0.03 -0.04 7.59 7.56 2ysbA9 TRP 20 HZ2 0.05 0.02 -0.04 -0.04 7.44 7.43 2ysbA9 TRP 20 HZ3 0.02 0.04 -0.04 -0.04 7.13 7.10 2ysbA9 TRP 20 HH2 0.04 0.01 -0.04 -0.04 7.19 7.16 2ysbA9 THR 21 H 0.35 0.53 0.31 -0.55 8.28 8.92 2ysbA9 THR 21 HA 0.21 0.16 0.56 -0.75 4.39 4.56 2ysbA9 THR 21 HB 0.10 -0.07 0.16 -0.04 4.32 4.47 2ysbA9 THR 21 HG23 0.08 0.06 0.02 -0.04 1.22 1.34 2ysbA9 MET 22 H 0.10 0.14 0.15 -0.55 8.47 8.31 2ysbA9 MET 22 HA 0.08 0.13 0.34 -0.75 4.52 4.32 2ysbA9 MET 22 HB2 0.06 0.01 0.17 -0.04 2.15 2.35 2ysbA9 MET 22 HB3 0.05 -0.08 0.13 -0.04 2.03 2.09 2ysbA9 MET 22 HG2 0.03 -0.00 0.01 -0.04 2.63 2.63 2ysbA9 MET 22 HG3 0.04 0.05 -0.11 -0.04 2.56 2.50 2ysbA9 MET 22 HE3 0.04 -0.01 0.03 -0.04 2.10 2.12 2ysbA9 ARG 23 H 0.07 0.02 -0.09 -0.55 8.46 7.92 2ysbA9 ARG 23 HA 0.04 0.07 0.33 -0.75 4.34 4.02 2ysbA9 ARG 23 HB2 0.04 -0.04 0.10 -0.04 1.90 1.96 2ysbA9 ARG 23 HB3 0.06 -0.06 -0.05 -0.04 1.80 1.70 2ysbA9 ARG 23 HG2 -0.00 -0.00 -0.03 -0.04 1.67 1.60 2ysbA9 ARG 23 HG3 0.02 0.07 -0.03 -0.04 1.67 1.68 2ysbA9 ARG 23 HD2 0.02 0.02 0.05 -0.04 3.22 3.27 2ysbA9 ARG 23 HD3 0.01 -0.03 0.02 -0.04 3.22 3.19 2ysbA9 GLY 24 H 0.14 -0.11 -0.51 -0.55 8.43 7.41 2ysbA9 GLY 24 HA2 0.18 0.11 0.21 -0.51 4.01 4.00 2ysbA9 GLY 24 HA3 0.10 0.20 0.94 -0.51 4.01 4.74 2ysbA9 ARG 25 H 0.21 -0.12 0.09 -0.55 8.46 8.08 2ysbA9 ARG 25 HA 0.16 0.25 0.86 -0.75 4.34 4.85 2ysbA9 ARG 25 HB2 0.19 -0.13 0.09 -0.04 1.90 2.01 2ysbA9 ARG 25 HB3 0.19 0.09 -0.06 -0.04 1.80 1.98 2ysbA9 ARG 25 HG2 -0.16 0.09 -0.01 -0.04 1.67 1.55 2ysbA9 ARG 25 HG3 -0.02 0.00 -0.22 -0.04 1.67 1.40 2ysbA9 ARG 25 HD2 -0.08 -0.09 -0.04 -0.04 3.22 2.97 2ysbA9 ARG 25 HD3 -0.63 0.01 -0.03 -0.04 3.22 2.53 2ysbA9 LYS 26 H 0.13 0.22 0.17 -0.55 8.42 8.39 2ysbA9 LYS 26 HA -0.62 0.15 0.78 -0.75 4.32 3.88 2ysbA9 LYS 26 HB2 -0.23 0.02 0.02 -0.04 1.87 1.64 2ysbA9 LYS 26 HB3 -0.09 0.04 0.18 -0.04 1.79 1.88 2ysbA9 LYS 26 HG2 -0.89 0.04 -0.33 -0.04 1.46 0.24 2ysbA9 LYS 26 HG3 -1.50 -0.03 -0.11 -0.04 1.46 -0.21 2ysbA9 LYS 26 HD2 -0.01 0.04 -0.01 -0.04 1.69 1.67 2ysbA9 LYS 26 HD3 -0.05 -0.06 -0.10 -0.04 1.68 1.43 2ysbA9 LYS 26 HE2 0.23 -0.02 -0.04 -0.04 2.99 3.12 2ysbA9 LYS 26 HE3 0.50 0.03 -0.02 -0.04 2.99 3.46 2ysbA9 TYR 27 H -0.41 0.58 0.34 -0.55 8.29 8.25 2ysbA9 TYR 27 HA -0.35 0.29 0.99 -0.75 4.56 4.74 2ysbA9 TYR 27 HB2 -0.65 -0.04 -0.08 -0.04 3.06 2.25 2ysbA9 TYR 27 HB3 -0.36 -0.04 -0.14 -0.04 2.98 2.40 2ysbA9 TYR 27 HD2 -0.20 0.01 -0.08 -0.04 7.15 6.83 2ysbA9 TYR 27 HE2 -0.10 -0.05 -0.23 -0.04 6.85 6.42 2ysbA9 TYR 28 H -0.14 0.60 0.21 -0.55 8.29 8.42 2ysbA9 TYR 28 HA -0.18 0.15 0.92 -0.75 4.56 4.69 2ysbA9 TYR 28 HB2 0.36 0.06 0.11 -0.04 3.06 3.54 2ysbA9 TYR 28 HB3 0.30 -0.05 -0.04 -0.04 2.98 3.14 2ysbA9 TYR 28 HD2 0.02 0.19 -0.22 -0.04 7.15 7.10 2ysbA9 TYR 28 HE2 0.07 -0.07 -0.25 -0.04 6.85 6.56 2ysbA9 ILE 29 H -0.13 0.79 0.35 -0.55 8.25 8.71 2ysbA9 ILE 29 HA -0.26 0.12 0.88 -0.75 4.18 4.16 2ysbA9 ILE 29 HB -0.31 0.05 0.15 -0.04 1.89 1.74 2ysbA9 ILE 29 HG12 0.04 -0.03 -0.10 -0.04 1.49 1.36 2ysbA9 ILE 29 HG13 -0.14 -0.05 -0.20 -0.04 1.21 0.78 2ysbA9 ILE 29 HG23 -0.46 -0.01 -0.23 -0.04 0.93 0.19 2ysbA9 ILE 29 HD13 -0.07 0.00 -0.07 -0.04 0.88 0.70 2ysbA9 ASP 30 H -0.57 0.66 0.28 -0.55 8.40 8.22 2ysbA9 ASP 30 HA -1.55 0.14 0.94 -0.75 4.63 3.41 2ysbA9 ASP 30 HB2 -1.59 0.16 0.07 -0.04 2.71 1.30 2ysbA9 ASP 30 HB3 -0.52 -0.27 0.28 -0.04 2.70 2.15 2ysbA9 HIS 31 H -0.40 0.53 0.20 -0.55 8.41 8.19 2ysbA9 HIS 31 HA -0.16 0.11 0.59 -0.75 4.63 4.42 2ysbA9 HIS 31 HB2 -0.10 0.24 0.22 -0.04 3.26 3.58 2ysbA9 HIS 31 HB3 -0.07 -0.02 0.09 -0.04 3.20 3.16 2ysbA9 HIS 31 HD2 -0.07 -0.01 -0.01 -0.04 6.97 6.84 2ysbA9 HIS 31 HE1 -0.05 -0.01 -0.08 -0.04 7.75 7.56 2ysbA9 ASN 32 H -0.16 0.03 -0.10 -0.55 8.53 7.74 2ysbA9 ASN 32 HA 0.01 0.16 0.51 -0.75 4.76 4.69 2ysbA9 ASN 32 HB2 0.06 -0.03 -0.01 -0.04 2.88 2.85 2ysbA9 ASN 32 HB3 0.05 0.06 0.05 -0.04 2.79 2.91 2ysbA9 ASN 32 HD21 0.22 -0.05 -0.06 -0.04 7.03 7.10 2ysbA9 ASN 32 HD22 0.37 0.02 -0.19 -0.04 7.74 7.90 2ysbA9 THR 33 H -0.15 -0.09 -0.23 -0.55 8.28 7.26 2ysbA9 THR 33 HA -0.02 0.25 0.82 -0.75 4.39 4.69 2ysbA9 THR 33 HB -0.00 0.04 0.01 -0.04 4.32 4.33 2ysbA9 THR 33 HG23 0.05 -0.01 -0.16 -0.04 1.22 1.06 2ysbA9 ASN 34 H -0.18 0.00 -0.19 -0.55 8.53 7.62 2ysbA9 ASN 34 HA -0.17 0.10 0.41 -0.75 4.76 4.34 2ysbA9 ASN 34 HB2 -0.06 0.00 -0.25 -0.04 2.88 2.54 2ysbA9 ASN 34 HB3 -0.07 0.21 0.31 -0.04 2.79 3.20 2ysbA9 ASN 34 HD21 -0.03 0.02 -0.00 -0.04 7.03 6.98 2ysbA9 ASN 34 HD22 -0.04 -0.05 0.02 -0.04 7.74 7.63 2ysbA9 THR 35 H -0.26 0.19 0.20 -0.55 8.28 7.86 2ysbA9 THR 35 HA -0.17 0.17 0.80 -0.75 4.39 4.43 2ysbA9 THR 35 HB -0.23 0.07 0.02 -0.04 4.32 4.13 2ysbA9 THR 35 HG23 -0.08 0.05 -0.21 -0.04 1.22 0.93 2ysbA9 THR 36 H -0.28 0.17 0.18 -0.55 8.28 7.80 2ysbA9 THR 36 HA -0.13 0.28 1.05 -0.75 4.39 4.83 2ysbA9 THR 36 HB -0.38 -0.01 -0.06 -0.04 4.32 3.84 2ysbA9 THR 36 HG23 -0.13 -0.01 -0.14 -0.04 1.22 0.90 2ysbA9 HIS 37 H 0.07 0.61 0.28 -0.55 8.41 8.83 2ysbA9 HIS 37 HA -0.05 0.06 0.80 -0.75 4.63 4.69 2ysbA9 HIS 37 HB2 0.42 0.06 0.08 -0.04 3.26 3.79 2ysbA9 HIS 37 HB3 0.21 -0.03 0.03 -0.04 3.20 3.37 2ysbA9 HIS 37 HD2 -0.23 0.07 -0.44 -0.04 6.97 6.33 2ysbA9 HIS 37 HE1 0.12 -0.00 -0.09 -0.04 7.75 7.73 2ysbA9 TRP 38 H 0.07 0.16 0.14 -0.55 7.97 7.79 2ysbA9 TRP 38 HA 0.04 0.06 0.51 -0.75 4.62 4.48 2ysbA9 TRP 38 HB2 0.07 -0.04 0.15 -0.04 3.23 3.38 2ysbA9 TRP 38 HB3 0.05 0.06 0.04 -0.04 3.23 3.35 2ysbA9 TRP 38 HD1 0.01 0.02 0.04 -0.04 7.22 7.25 2ysbA9 TRP 38 HE1 -0.03 0.01 -0.01 -0.04 10.20 10.13 2ysbA9 TRP 38 HE3 -0.01 0.18 -0.03 -0.04 7.59 7.69 2ysbA9 TRP 38 HZ2 -0.08 0.00 -0.03 -0.04 7.44 7.30 2ysbA9 TRP 38 HZ3 0.01 -0.04 -0.27 -0.04 7.13 6.78 2ysbA9 TRP 38 HH2 -0.11 -0.04 -0.05 -0.04 7.19 6.95 2ysbA9 SER 39 H 0.39 -0.00 -0.11 -0.55 8.46 8.18 2ysbA9 SER 39 HA 0.41 0.17 0.73 -0.75 4.49 5.04 2ysbA9 SER 39 HB2 0.21 0.05 -0.02 -0.04 3.95 4.14 2ysbA9 SER 39 HB3 0.18 -0.07 0.10 -0.04 3.93 4.10 2ysbA9 HIS 40 H 0.23 0.04 0.13 -0.55 8.41 8.27 2ysbA9 HIS 40 HA -0.74 0.21 0.46 -0.75 4.63 3.80 2ysbA9 HIS 40 HB2 -0.18 -0.00 0.14 -0.04 3.26 3.18 2ysbA9 HIS 40 HB3 -0.19 -0.20 0.08 -0.04 3.20 2.83 2ysbA9 HIS 40 HD2 -0.56 0.01 -0.04 -0.04 6.97 6.34 2ysbA9 HIS 40 HE1 -0.32 0.13 -0.33 -0.04 7.75 7.19 2ysbA9 PRO 41 HA -0.30 0.17 0.38 -0.51 4.44 4.18 2ysbA9 PRO 41 HB2 -0.93 0.07 -0.05 -0.04 2.28 1.33 2ysbA9 PRO 41 HB3 -1.43 0.04 0.05 -0.04 2.02 0.65 2ysbA9 PRO 41 HG2 -1.23 0.03 0.02 -0.04 2.03 0.80 2ysbA9 PRO 41 HG3 -2.98 0.05 0.02 -0.04 2.03 -0.92 2ysbA9 PRO 41 HD2 -2.13 0.02 0.18 -0.04 3.68 1.71 2ysbA9 PRO 41 HD3 -1.00 0.25 0.17 -0.04 3.65 3.04 2ysbA9 LEU 42 H 0.02 -0.01 -0.28 -0.55 8.37 7.55 2ysbA9 LEU 42 HA -0.12 0.21 0.48 -0.75 4.35 4.17 2ysbA9 LEU 42 HB2 -0.03 -0.10 -0.09 -0.04 1.64 1.37 2ysbA9 LEU 42 HB3 -0.09 0.06 -0.05 -0.04 1.64 1.52 2ysbA9 LEU 42 HG -0.09 -0.10 -0.10 -0.04 1.64 1.31 2ysbA9 LEU 42 HD13 -0.06 0.04 -0.21 -0.04 0.93 0.66 2ysbA9 LEU 42 HD23 -0.20 0.03 -0.13 -0.04 0.89 0.55 2ysbA9 GLU 43 H 0.02 -0.10 -0.33 -0.55 8.60 7.65 2ysbA9 GLU 43 HA -0.05 0.07 0.36 -0.75 4.29 3.92 2ysbA9 GLU 43 HB2 0.03 0.01 0.14 -0.04 2.09 2.22 2ysbA9 GLU 43 HB3 0.01 0.05 -0.03 -0.04 1.99 1.98 2ysbA9 GLU 43 HG2 -0.13 -0.04 0.01 -0.04 2.34 2.13 2ysbA9 GLU 43 HG3 -0.01 -0.11 0.07 -0.04 2.34 2.24 2ysbA9 SER 44 H -0.00 0.31 -0.15 -0.55 8.46 8.07 2ysbA9 SER 44 HA 0.01 0.05 0.63 -0.75 4.49 4.43 2ysbA9 SER 44 HB2 0.05 -0.07 0.02 -0.04 3.95 3.91 2ysbA9 SER 44 HB3 0.04 0.05 0.09 -0.04 3.93 4.07 2ysbA9 GLY 45 H -0.00 0.14 -0.01 -0.55 8.43 8.01 2ysbA9 GLY 45 HA2 -0.00 0.08 0.41 -0.51 4.01 3.99 2ysbA9 GLY 45 HA3 -0.02 0.08 0.25 -0.51 4.01 3.81 2ysbA9 PRO 46 HA 0.00 0.04 0.47 -0.51 4.44 4.44 2ysbA9 PRO 46 HB2 0.01 0.05 -0.05 -0.04 2.28 2.24 2ysbA9 PRO 46 HB3 0.01 0.02 0.07 -0.04 2.02 2.08 2ysbA9 PRO 46 HG2 0.01 0.02 0.09 -0.04 2.03 2.11 2ysbA9 PRO 46 HG3 0.02 0.04 0.04 -0.04 2.03 2.08 2ysbA9 PRO 46 HD2 0.01 0.15 0.04 -0.04 3.68 3.84 2ysbA9 PRO 46 HD3 0.01 0.05 0.05 -0.04 3.65 3.72 2ysbA9 SER 47 H -0.00 0.16 0.21 -0.55 8.46 8.28 2ysbA9 SER 47 HA -0.00 0.02 0.49 -0.75 4.49 4.25 2ysbA9 SER 47 HB2 -0.00 0.00 0.16 -0.04 3.95 4.07 2ysbA9 SER 47 HB3 -0.00 -0.03 -0.02 -0.04 3.93 3.83 2ysbA9 SER 48 H 0.00 0.14 0.21 -0.55 8.46 8.27 2ysbA9 SER 48 HA 0.00 0.15 0.54 -0.75 4.49 4.42 2ysbA9 SER 48 HB2 0.01 0.07 0.07 -0.04 3.95 4.07 2ysbA9 SER 48 HB3 0.01 -0.09 0.13 -0.04 3.93 3.94 2ysbA9 GLY 49 H 0.00 0.03 -0.02 -0.55 8.43 7.89 2ysbA9 GLY 49 HA2 0.00 0.06 0.07 -0.51 4.01 3.63 2ysbA9 GLY 49 HA3 0.00 0.25 0.61 -0.51 4.01 4.36