============================================================================= 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 5.644 -2.277 4.197 -99.200 -91.000 TRP6 16 1.020 5.448 -0.655 2.495 -99.200 -91.000 TRP 20 1.040 -9.332 2.069 1.494 -99.200 -91.000 TRP6 20 1.020 -9.090 0.013 2.626 -99.200 -91.000 TYR 27 0.840 -2.674 6.080 4.278 -99.200 -91.000 TYR 28 0.840 -0.892 -0.339 -0.433 -99.200 -91.000 HIS 31 0.900 3.425 0.956 11.240 -99.200 -91.000 HIS 37 0.900 6.474 3.398 0.175 -99.200 -91.000 TRP 38 1.040 0.133 8.681 -3.087 -99.200 -91.000 TRP6 38 1.020 -1.789 8.879 -1.734 -99.200 -91.000 HIS 40 0.900 1.089 -4.525 -2.032 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ysbA11 GLY 1 HA2 0.01 -0.07 0.19 -0.51 4.01 3.63 2ysbA11 GLY 1 HA3 0.01 -0.04 0.11 -0.51 4.01 3.57 2ysbA11 SER 2 H 0.00 0.20 0.06 -0.55 8.46 8.18 2ysbA11 SER 2 HA -0.00 0.14 0.75 -0.75 4.49 4.62 2ysbA11 SER 2 HB2 -0.01 -0.05 0.07 -0.04 3.95 3.92 2ysbA11 SER 2 HB3 -0.01 0.06 -0.22 -0.04 3.93 3.72 2ysbA11 SER 3 H -0.01 0.12 0.10 -0.55 8.46 8.12 2ysbA11 SER 3 HA -0.01 -0.01 0.37 -0.75 4.49 4.08 2ysbA11 SER 3 HB2 -0.02 -0.00 0.17 -0.04 3.95 4.06 2ysbA11 SER 3 HB3 -0.05 0.01 0.15 -0.04 3.93 4.00 2ysbA11 GLY 4 H -0.01 0.18 0.30 -0.55 8.43 8.35 2ysbA11 GLY 4 HA2 -0.08 -0.03 0.36 -0.51 4.01 3.76 2ysbA11 GLY 4 HA3 -0.03 0.15 0.51 -0.51 4.01 4.13 2ysbA11 SER 5 H 0.01 0.14 0.19 -0.55 8.46 8.25 2ysbA11 SER 5 HA 0.08 0.16 0.91 -0.75 4.49 4.88 2ysbA11 SER 5 HB2 0.13 -0.13 0.17 -0.04 3.95 4.08 2ysbA11 SER 5 HB3 0.10 0.07 0.09 -0.04 3.93 4.14 2ysbA11 SER 6 H 0.09 -0.04 0.21 -0.55 8.46 8.17 2ysbA11 SER 6 HA 0.05 0.29 0.98 -0.75 4.49 5.06 2ysbA11 SER 6 HB2 0.06 -0.11 0.13 -0.04 3.95 3.98 2ysbA11 SER 6 HB3 0.05 0.05 -0.05 -0.04 3.93 3.94 2ysbA11 GLY 7 H 0.10 -0.10 0.20 -0.55 8.43 8.08 2ysbA11 GLY 7 HA2 0.16 0.04 0.27 -0.51 4.01 3.97 2ysbA11 GLY 7 HA3 0.11 0.28 0.89 -0.51 4.01 4.78 2ysbA11 GLU 8 H 0.13 0.02 0.19 -0.55 8.60 8.39 2ysbA11 GLU 8 HA 0.02 0.20 0.79 -0.75 4.29 4.55 2ysbA11 GLU 8 HB2 0.03 -0.06 0.28 -0.04 2.09 2.30 2ysbA11 GLU 8 HB3 -0.13 -0.03 0.13 -0.04 1.99 1.93 2ysbA11 GLU 8 HG2 0.01 0.02 -0.05 -0.04 2.34 2.28 2ysbA11 GLU 8 HG3 -0.01 0.02 0.06 -0.04 2.34 2.37 2ysbA11 ASP 9 H 0.05 0.30 0.11 -0.55 8.40 8.31 2ysbA11 ASP 9 HA 0.14 0.12 0.55 -0.75 4.63 4.69 2ysbA11 ASP 9 HB2 0.12 0.02 0.06 -0.04 2.71 2.87 2ysbA11 ASP 9 HB3 0.06 0.01 0.12 -0.04 2.70 2.85 2ysbA11 LEU 10 H -0.19 0.10 -0.92 -0.55 8.37 6.81 2ysbA11 LEU 10 HA -0.13 0.07 0.26 -0.75 4.35 3.79 2ysbA11 LEU 10 HB2 -1.32 -0.05 -0.03 -0.04 1.64 0.20 2ysbA11 LEU 10 HB3 -0.40 0.09 -0.10 -0.04 1.64 1.19 2ysbA11 LEU 10 HG -0.31 -0.09 -0.03 -0.04 1.64 1.17 2ysbA11 LEU 10 HD13 -0.32 -0.01 -0.07 -0.04 0.93 0.49 2ysbA11 LEU 10 HD23 -0.13 0.02 -0.02 -0.04 0.89 0.72 2ysbA11 PRO 11 HA 0.02 0.10 0.45 -0.51 4.44 4.50 2ysbA11 PRO 11 HB2 -0.01 0.06 0.15 -0.04 2.28 2.43 2ysbA11 PRO 11 HB3 -0.01 0.02 0.12 -0.04 2.02 2.11 2ysbA11 PRO 11 HG2 -0.05 0.02 0.08 -0.04 2.03 2.04 2ysbA11 PRO 11 HG3 -0.04 0.03 0.08 -0.04 2.03 2.06 2ysbA11 PRO 11 HD2 -0.11 0.03 0.12 -0.04 3.68 3.68 2ysbA11 PRO 11 HD3 -0.06 0.13 0.15 -0.04 3.65 3.83 2ysbA11 LEU 12 H 0.09 0.36 0.26 -0.55 8.37 8.54 2ysbA11 LEU 12 HA -0.11 -0.05 0.26 -0.75 4.35 3.70 2ysbA11 LEU 12 HB2 0.07 -0.00 0.08 -0.04 1.64 1.75 2ysbA11 LEU 12 HB3 0.01 0.02 -0.00 -0.04 1.64 1.63 2ysbA11 LEU 12 HG 0.22 0.17 0.04 -0.04 1.64 2.04 2ysbA11 LEU 12 HD13 0.21 -0.01 -0.05 -0.04 0.93 1.04 2ysbA11 LEU 12 HD23 -0.70 -0.03 -0.02 -0.04 0.89 0.10 2ysbA11 PRO 13 HA -0.06 0.15 0.43 -0.51 4.44 4.45 2ysbA11 PRO 13 HB2 -0.07 0.08 -0.04 -0.04 2.28 2.21 2ysbA11 PRO 13 HB3 -0.19 0.04 0.08 -0.04 2.02 1.90 2ysbA11 PRO 13 HG2 -0.86 -0.06 -0.06 -0.04 2.03 1.01 2ysbA11 PRO 13 HG3 -0.87 0.04 -0.02 -0.04 2.03 1.14 2ysbA11 PRO 13 HD2 -0.60 0.01 0.16 -0.04 3.68 3.21 2ysbA11 PRO 13 HD3 -0.46 0.13 0.10 -0.04 3.65 3.38 2ysbA11 PRO 14 HA 0.07 0.08 0.49 -0.51 4.44 4.57 2ysbA11 PRO 14 HB2 0.05 0.03 0.09 -0.04 2.28 2.41 2ysbA11 PRO 14 HB3 0.03 0.05 0.13 -0.04 2.02 2.19 2ysbA11 PRO 14 HG2 0.05 0.02 0.17 -0.04 2.03 2.23 2ysbA11 PRO 14 HG3 0.02 0.05 0.12 -0.04 2.03 2.18 2ysbA11 PRO 14 HD2 -0.00 0.07 0.20 -0.04 3.68 3.91 2ysbA11 PRO 14 HD3 0.00 0.18 0.20 -0.04 3.65 3.99 2ysbA11 GLY 15 H 0.14 0.29 0.28 -0.55 8.43 8.59 2ysbA11 GLY 15 HA2 0.10 0.02 0.33 -0.51 4.01 3.96 2ysbA11 GLY 15 HA3 0.16 0.16 0.88 -0.51 4.01 4.70 2ysbA11 TRP 16 H 0.38 0.39 0.03 -0.55 7.97 8.22 2ysbA11 TRP 16 HA -0.01 0.22 0.96 -0.75 4.62 5.04 2ysbA11 TRP 16 HB2 -0.07 0.13 0.06 -0.04 3.23 3.31 2ysbA11 TRP 16 HB3 -0.09 -0.04 0.02 -0.04 3.23 3.07 2ysbA11 TRP 16 HD1 -0.04 -0.01 -0.34 -0.04 7.22 6.78 2ysbA11 TRP 16 HE1 -0.09 0.01 -0.10 -0.04 10.20 9.99 2ysbA11 TRP 16 HE3 -0.14 -0.04 -0.16 -0.04 7.59 7.20 2ysbA11 TRP 16 HZ2 -0.26 0.01 -0.07 -0.04 7.44 7.07 2ysbA11 TRP 16 HZ3 -0.20 0.05 -0.10 -0.04 7.13 6.85 2ysbA11 TRP 16 HH2 -1.30 0.03 -0.10 -0.04 7.19 5.78 2ysbA11 SER 17 H 0.06 0.48 0.31 -0.55 8.46 8.77 2ysbA11 SER 17 HA 0.09 0.10 0.74 -0.75 4.49 4.66 2ysbA11 SER 17 HB2 0.08 -0.05 0.04 -0.04 3.95 3.98 2ysbA11 SER 17 HB3 0.04 0.06 0.01 -0.04 3.93 4.01 2ysbA11 VAL 18 H -0.01 0.16 0.18 -0.55 8.24 8.02 2ysbA11 VAL 18 HA -0.39 0.25 0.96 -0.75 4.13 4.19 2ysbA11 VAL 18 HB 0.04 -0.04 0.02 -0.04 2.12 2.11 2ysbA11 VAL 18 HG13 -0.22 0.01 -0.01 -0.04 0.97 0.70 2ysbA11 VAL 18 HG23 -0.98 0.05 -0.13 -0.04 0.95 -0.15 2ysbA11 ASP 19 H -0.92 0.62 0.37 -0.55 8.40 7.92 2ysbA11 ASP 19 HA -0.23 0.08 0.64 -0.75 4.63 4.36 2ysbA11 ASP 19 HB2 -0.67 -0.01 -0.10 -0.04 2.71 1.88 2ysbA11 ASP 19 HB3 -0.06 0.03 -0.10 -0.04 2.70 2.52 2ysbA11 TRP 20 H 0.39 0.16 0.13 -0.55 7.97 8.10 2ysbA11 TRP 20 HA 0.13 0.32 0.86 -0.75 4.62 5.17 2ysbA11 TRP 20 HB2 0.04 -0.02 0.08 -0.04 3.23 3.29 2ysbA11 TRP 20 HB3 0.06 0.09 -0.13 -0.04 3.23 3.21 2ysbA11 TRP 20 HD1 0.05 0.07 -0.44 -0.04 7.22 6.86 2ysbA11 TRP 20 HE1 0.03 0.01 -0.09 -0.04 10.20 10.10 2ysbA11 TRP 20 HE3 -0.00 -0.02 0.02 -0.04 7.59 7.55 2ysbA11 TRP 20 HZ2 0.03 0.00 -0.07 -0.04 7.44 7.35 2ysbA11 TRP 20 HZ3 0.00 0.04 -0.04 -0.04 7.13 7.09 2ysbA11 TRP 20 HH2 0.02 0.02 -0.05 -0.04 7.19 7.14 2ysbA11 THR 21 H 0.34 0.60 0.31 -0.55 8.28 8.98 2ysbA11 THR 21 HA 0.20 0.15 0.54 -0.75 4.39 4.53 2ysbA11 THR 21 HB 0.09 -0.06 0.15 -0.04 4.32 4.45 2ysbA11 THR 21 HG23 0.04 0.03 -0.01 -0.04 1.22 1.24 2ysbA11 MET 22 H 0.09 0.14 0.14 -0.55 8.47 8.29 2ysbA11 MET 22 HA 0.08 0.12 0.32 -0.75 4.52 4.29 2ysbA11 MET 22 HB2 0.05 -0.10 0.17 -0.04 2.15 2.23 2ysbA11 MET 22 HB3 0.04 0.07 -0.01 -0.04 2.03 2.10 2ysbA11 MET 22 HG2 0.05 0.05 0.07 -0.04 2.63 2.76 2ysbA11 MET 22 HG3 0.05 -0.02 0.10 -0.04 2.56 2.65 2ysbA11 MET 22 HE3 0.03 0.01 -0.01 -0.04 2.10 2.08 2ysbA11 ARG 23 H 0.07 0.01 -0.12 -0.55 8.46 7.87 2ysbA11 ARG 23 HA 0.04 0.07 0.33 -0.75 4.34 4.03 2ysbA11 ARG 23 HB2 0.07 -0.14 0.05 -0.04 1.90 1.84 2ysbA11 ARG 23 HB3 0.04 0.07 -0.06 -0.04 1.80 1.81 2ysbA11 ARG 23 HG2 0.02 0.03 0.01 -0.04 1.67 1.70 2ysbA11 ARG 23 HG3 0.03 0.05 0.04 -0.04 1.67 1.75 2ysbA11 ARG 23 HD2 0.06 -0.06 0.04 -0.04 3.22 3.21 2ysbA11 ARG 23 HD3 0.03 0.05 0.02 -0.04 3.22 3.28 2ysbA11 GLY 24 H 0.14 -0.19 -0.32 -0.55 8.43 7.52 2ysbA11 GLY 24 HA2 0.18 0.12 0.18 -0.51 4.01 3.98 2ysbA11 GLY 24 HA3 0.10 0.20 0.89 -0.51 4.01 4.69 2ysbA11 ARG 25 H 0.21 -0.14 0.12 -0.55 8.46 8.10 2ysbA11 ARG 25 HA 0.19 0.22 0.85 -0.75 4.34 4.84 2ysbA11 ARG 25 HB2 0.22 -0.11 0.10 -0.04 1.90 2.07 2ysbA11 ARG 25 HB3 0.28 0.09 -0.06 -0.04 1.80 2.07 2ysbA11 ARG 25 HG2 -0.08 0.05 -0.00 -0.04 1.67 1.60 2ysbA11 ARG 25 HG3 0.03 0.01 -0.19 -0.04 1.67 1.48 2ysbA11 ARG 25 HD2 -0.04 -0.07 -0.04 -0.04 3.22 3.04 2ysbA11 ARG 25 HD3 -0.44 0.01 -0.03 -0.04 3.22 2.71 2ysbA11 LYS 26 H 0.15 0.17 0.16 -0.55 8.42 8.35 2ysbA11 LYS 26 HA -0.55 0.18 0.77 -0.75 4.32 3.96 2ysbA11 LYS 26 HB2 -0.36 0.03 -0.02 -0.04 1.87 1.48 2ysbA11 LYS 26 HB3 -0.12 -0.04 0.14 -0.04 1.79 1.74 2ysbA11 LYS 26 HG2 -0.94 0.06 -0.31 -0.04 1.46 0.23 2ysbA11 LYS 26 HG3 -1.67 -0.01 -0.14 -0.04 1.46 -0.39 2ysbA11 LYS 26 HD2 -0.09 -0.06 -0.05 -0.04 1.69 1.44 2ysbA11 LYS 26 HD3 -0.34 0.01 -0.13 -0.04 1.68 1.18 2ysbA11 LYS 26 HE2 0.17 -0.00 -0.16 -0.04 2.99 2.95 2ysbA11 LYS 26 HE3 -0.10 0.03 -0.11 -0.04 2.99 2.77 2ysbA11 TYR 27 H -0.37 0.62 0.34 -0.55 8.29 8.33 2ysbA11 TYR 27 HA -0.24 0.30 0.98 -0.75 4.56 4.84 2ysbA11 TYR 27 HB2 -0.49 -0.02 -0.07 -0.04 3.06 2.43 2ysbA11 TYR 27 HB3 -0.22 -0.04 -0.16 -0.04 2.98 2.51 2ysbA11 TYR 27 HD2 -0.19 0.02 -0.09 -0.04 7.15 6.85 2ysbA11 TYR 27 HE2 -0.11 -0.04 -0.26 -0.04 6.85 6.41 2ysbA11 TYR 28 H 0.04 0.58 0.21 -0.55 8.29 8.56 2ysbA11 TYR 28 HA -0.18 0.15 0.91 -0.75 4.56 4.68 2ysbA11 TYR 28 HB2 0.34 0.04 0.09 -0.04 3.06 3.48 2ysbA11 TYR 28 HB3 0.32 -0.03 -0.04 -0.04 2.98 3.18 2ysbA11 TYR 28 HD2 0.04 0.18 -0.20 -0.04 7.15 7.13 2ysbA11 TYR 28 HE2 0.10 0.01 -0.11 -0.04 6.85 6.81 2ysbA11 ILE 29 H -0.14 0.76 0.33 -0.55 8.25 8.65 2ysbA11 ILE 29 HA -0.26 0.11 0.88 -0.75 4.18 4.16 2ysbA11 ILE 29 HB -0.33 0.06 0.14 -0.04 1.89 1.72 2ysbA11 ILE 29 HG12 0.06 -0.03 -0.12 -0.04 1.49 1.35 2ysbA11 ILE 29 HG13 -0.23 -0.06 -0.24 -0.04 1.21 0.64 2ysbA11 ILE 29 HG23 -0.44 -0.01 -0.23 -0.04 0.93 0.21 2ysbA11 ILE 29 HD13 -0.12 0.00 -0.09 -0.04 0.88 0.63 2ysbA11 ASP 30 H -0.57 0.57 0.21 -0.55 8.40 8.06 2ysbA11 ASP 30 HA -1.50 0.15 0.96 -0.75 4.63 3.49 2ysbA11 ASP 30 HB2 -1.57 0.16 0.07 -0.04 2.71 1.33 2ysbA11 ASP 30 HB3 -0.54 -0.28 0.28 -0.04 2.70 2.12 2ysbA11 HIS 31 H -0.40 0.54 0.21 -0.55 8.41 8.22 2ysbA11 HIS 31 HA -0.16 0.11 0.57 -0.75 4.63 4.40 2ysbA11 HIS 31 HB2 -0.10 0.21 0.21 -0.04 3.26 3.55 2ysbA11 HIS 31 HB3 -0.07 -0.01 0.09 -0.04 3.20 3.16 2ysbA11 HIS 31 HD2 -0.07 0.21 -0.06 -0.04 6.97 7.00 2ysbA11 HIS 31 HE1 -0.05 -0.01 -0.06 -0.04 7.75 7.58 2ysbA11 ASN 32 H -0.16 0.03 -0.10 -0.55 8.53 7.76 2ysbA11 ASN 32 HA 0.01 0.17 0.53 -0.75 4.76 4.71 2ysbA11 ASN 32 HB2 0.05 -0.03 -0.03 -0.04 2.88 2.84 2ysbA11 ASN 32 HB3 0.05 0.06 0.06 -0.04 2.79 2.91 2ysbA11 ASN 32 HD21 0.20 -0.05 -0.06 -0.04 7.03 7.07 2ysbA11 ASN 32 HD22 0.32 0.03 -0.16 -0.04 7.74 7.89 2ysbA11 THR 33 H -0.16 -0.10 -0.25 -0.55 8.28 7.23 2ysbA11 THR 33 HA -0.03 0.26 0.82 -0.75 4.39 4.69 2ysbA11 THR 33 HB -0.01 0.04 0.01 -0.04 4.32 4.32 2ysbA11 THR 33 HG23 0.05 -0.01 -0.16 -0.04 1.22 1.06 2ysbA11 ASN 34 H -0.18 0.03 -0.18 -0.55 8.53 7.66 2ysbA11 ASN 34 HA -0.17 0.08 0.39 -0.75 4.76 4.31 2ysbA11 ASN 34 HB2 -0.07 0.20 0.29 -0.04 2.88 3.26 2ysbA11 ASN 34 HB3 -0.07 -0.08 0.17 -0.04 2.79 2.77 2ysbA11 ASN 34 HD21 -0.03 -0.00 -0.10 -0.04 7.03 6.85 2ysbA11 ASN 34 HD22 -0.02 -0.00 -0.14 -0.04 7.74 7.54 2ysbA11 THR 35 H -0.27 0.17 0.16 -0.55 8.28 7.79 2ysbA11 THR 35 HA -0.17 0.17 0.80 -0.75 4.39 4.43 2ysbA11 THR 35 HB -0.21 0.07 -0.01 -0.04 4.32 4.13 2ysbA11 THR 35 HG23 -0.09 0.05 -0.16 -0.04 1.22 0.98 2ysbA11 THR 36 H -0.25 0.17 0.18 -0.55 8.28 7.83 2ysbA11 THR 36 HA -0.11 0.30 1.10 -0.75 4.39 4.93 2ysbA11 THR 36 HB -0.23 -0.01 -0.06 -0.04 4.32 3.99 2ysbA11 THR 36 HG23 -0.06 -0.01 -0.18 -0.04 1.22 0.93 2ysbA11 HIS 37 H 0.15 0.67 0.31 -0.55 8.41 8.99 2ysbA11 HIS 37 HA -0.04 0.09 0.86 -0.75 4.63 4.79 2ysbA11 HIS 37 HB2 0.38 0.03 0.07 -0.04 3.26 3.69 2ysbA11 HIS 37 HB3 0.19 0.02 0.04 -0.04 3.20 3.41 2ysbA11 HIS 37 HD2 0.14 -0.00 -0.02 -0.04 6.97 7.04 2ysbA11 HIS 37 HE1 -0.03 -0.05 -0.20 -0.04 7.75 7.42 2ysbA11 TRP 38 H 0.10 0.17 0.14 -0.55 7.97 7.83 2ysbA11 TRP 38 HA 0.12 0.06 0.47 -0.75 4.62 4.52 2ysbA11 TRP 38 HB2 0.09 -0.02 0.14 -0.04 3.23 3.40 2ysbA11 TRP 38 HB3 0.08 0.02 0.00 -0.04 3.23 3.30 2ysbA11 TRP 38 HD1 0.02 0.02 0.03 -0.04 7.22 7.25 2ysbA11 TRP 38 HE1 -0.02 0.02 -0.01 -0.04 10.20 10.15 2ysbA11 TRP 38 HE3 0.04 0.12 0.00 -0.04 7.59 7.72 2ysbA11 TRP 38 HZ2 -0.06 0.01 -0.03 -0.04 7.44 7.32 2ysbA11 TRP 38 HZ3 0.01 -0.04 -0.22 -0.04 7.13 6.84 2ysbA11 TRP 38 HH2 -0.09 -0.03 -0.05 -0.04 7.19 6.97 2ysbA11 SER 39 H 0.38 0.03 -0.10 -0.55 8.46 8.23 2ysbA11 SER 39 HA 0.38 0.14 0.86 -0.75 4.49 5.11 2ysbA11 SER 39 HB2 0.15 0.04 0.05 -0.04 3.95 4.15 2ysbA11 SER 39 HB3 0.20 0.01 0.04 -0.04 3.93 4.13 2ysbA11 HIS 40 H 0.20 0.06 0.18 -0.55 8.41 8.30 2ysbA11 HIS 40 HA -0.99 0.15 0.40 -0.75 4.63 3.44 2ysbA11 HIS 40 HB2 -0.19 0.04 0.23 -0.04 3.26 3.30 2ysbA11 HIS 40 HB3 -0.22 -0.22 0.12 -0.04 3.20 2.84 2ysbA11 HIS 40 HD2 -0.46 0.09 0.07 -0.04 6.97 6.62 2ysbA11 HIS 40 HE1 -0.29 0.10 -0.30 -0.04 7.75 7.21 2ysbA11 PRO 41 HA -0.36 0.19 0.39 -0.51 4.44 4.15 2ysbA11 PRO 41 HB2 -1.04 0.04 -0.05 -0.04 2.28 1.18 2ysbA11 PRO 41 HB3 -1.53 0.04 0.05 -0.04 2.02 0.54 2ysbA11 PRO 41 HG2 -1.26 0.04 -0.00 -0.04 2.03 0.77 2ysbA11 PRO 41 HG3 -2.68 0.04 0.02 -0.04 2.03 -0.64 2ysbA11 PRO 41 HD2 -2.20 0.05 0.20 -0.04 3.68 1.68 2ysbA11 PRO 41 HD3 -1.00 0.20 0.16 -0.04 3.65 2.98 2ysbA11 LEU 42 H -0.04 -0.02 -0.37 -0.55 8.37 7.40 2ysbA11 LEU 42 HA -0.13 0.20 0.61 -0.75 4.35 4.27 2ysbA11 LEU 42 HB2 0.02 -0.06 -0.08 -0.04 1.64 1.48 2ysbA11 LEU 42 HB3 -0.08 0.05 -0.03 -0.04 1.64 1.54 2ysbA11 LEU 42 HG -0.12 -0.09 -0.12 -0.04 1.64 1.27 2ysbA11 LEU 42 HD13 -0.04 0.03 -0.18 -0.04 0.93 0.70 2ysbA11 LEU 42 HD23 -0.23 0.03 -0.17 -0.04 0.89 0.48 2ysbA11 GLU 43 H 0.01 -0.07 -0.27 -0.55 8.60 7.73 2ysbA11 GLU 43 HA -0.04 0.04 0.38 -0.75 4.29 3.91 2ysbA11 GLU 43 HB2 0.03 0.11 0.16 -0.04 2.09 2.34 2ysbA11 GLU 43 HB3 0.01 0.03 -0.02 -0.04 1.99 1.98 2ysbA11 GLU 43 HG2 -0.05 0.05 0.06 -0.04 2.34 2.36 2ysbA11 GLU 43 HG3 -0.07 -0.08 0.09 -0.04 2.34 2.23 2ysbA11 SER 44 H -0.01 0.36 -0.10 -0.55 8.46 8.15 2ysbA11 SER 44 HA -0.01 0.16 0.43 -0.75 4.49 4.32 2ysbA11 SER 44 HB2 0.01 0.13 -0.13 -0.04 3.95 3.92 2ysbA11 SER 44 HB3 0.03 -0.08 -0.13 -0.04 3.93 3.71 2ysbA11 GLY 45 H 0.01 0.22 0.08 -0.55 8.43 8.19 2ysbA11 GLY 45 HA2 0.05 0.04 0.37 -0.51 4.01 3.96 2ysbA11 GLY 45 HA3 0.02 0.11 0.45 -0.51 4.01 4.08 2ysbA11 PRO 46 HA 0.02 0.10 0.42 -0.51 4.44 4.47 2ysbA11 PRO 46 HB2 0.03 0.03 0.09 -0.04 2.28 2.39 2ysbA11 PRO 46 HB3 0.03 0.01 0.12 -0.04 2.02 2.14 2ysbA11 PRO 46 HG2 0.06 0.04 -0.02 -0.04 2.03 2.08 2ysbA11 PRO 46 HG3 0.05 0.03 0.06 -0.04 2.03 2.13 2ysbA11 PRO 46 HD2 0.08 0.12 0.20 -0.04 3.68 4.04 2ysbA11 PRO 46 HD3 0.06 0.11 0.14 -0.04 3.65 3.92 2ysbA11 SER 47 H 0.03 -0.06 -0.86 -0.55 8.46 7.02 2ysbA11 SER 47 HA 0.02 0.14 0.63 -0.75 4.49 4.53 2ysbA11 SER 47 HB2 0.02 -0.02 -0.01 -0.04 3.95 3.91 2ysbA11 SER 47 HB3 0.05 -0.02 -0.04 -0.04 3.93 3.89 2ysbA11 SER 48 H 0.01 0.17 0.08 -0.55 8.46 8.17 2ysbA11 SER 48 HA -0.01 0.16 0.85 -0.75 4.49 4.74 2ysbA11 SER 48 HB2 0.00 -0.04 0.06 -0.04 3.95 3.93 2ysbA11 SER 48 HB3 -0.00 0.04 -0.04 -0.04 3.93 3.88 2ysbA11 GLY 49 H -0.02 0.17 -0.01 -0.55 8.43 8.02 2ysbA11 GLY 49 HA2 -0.01 0.24 0.68 -0.51 4.01 4.41 2ysbA11 GLY 49 HA3 -0.03 0.06 0.10 -0.51 4.01 3.63