============================================================================= 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 5.649 -2.187 4.172 -99.200 -91.000 TRP6 16 1.020 5.433 -0.538 2.498 -99.200 -91.000 TRP 20 1.040 -9.334 2.085 1.607 -99.200 -91.000 TRP6 20 1.020 -9.056 0.036 2.743 -99.200 -91.000 TYR 27 0.840 -2.699 6.072 4.288 -99.200 -91.000 TYR 28 0.840 -0.847 -0.194 -0.585 -99.200 -91.000 HIS 31 0.900 3.216 0.859 11.098 -99.200 -91.000 HIS 37 0.900 6.381 3.465 0.267 -99.200 -91.000 TRP 38 1.040 -0.008 8.592 -3.046 -99.200 -91.000 TRP6 38 1.020 -1.908 8.781 -1.659 -99.200 -91.000 HIS 40 0.900 1.012 -4.578 -2.119 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ysbA16 GLY 1 HA2 0.00 -0.07 0.14 -0.51 4.01 3.58 2ysbA16 GLY 1 HA3 0.00 -0.03 0.13 -0.51 4.01 3.61 2ysbA16 SER 2 H 0.01 0.03 0.07 -0.55 8.46 8.01 2ysbA16 SER 2 HA 0.01 0.01 0.39 -0.75 4.49 4.14 2ysbA16 SER 2 HB2 0.01 -0.03 0.14 -0.04 3.95 4.02 2ysbA16 SER 2 HB3 0.01 -0.02 0.09 -0.04 3.93 3.97 2ysbA16 SER 3 H 0.01 0.17 0.26 -0.55 8.46 8.36 2ysbA16 SER 3 HA 0.02 0.08 0.79 -0.75 4.49 4.62 2ysbA16 SER 3 HB2 0.02 0.01 0.05 -0.04 3.95 3.99 2ysbA16 SER 3 HB3 0.03 -0.01 0.09 -0.04 3.93 4.00 2ysbA16 GLY 4 H 0.03 0.09 0.13 -0.55 8.43 8.13 2ysbA16 GLY 4 HA2 0.02 0.04 0.43 -0.51 4.01 3.99 2ysbA16 GLY 4 HA3 0.03 -0.02 0.36 -0.51 4.01 3.87 2ysbA16 SER 5 H 0.03 0.05 0.17 -0.55 8.46 8.16 2ysbA16 SER 5 HA 0.06 0.07 0.40 -0.75 4.49 4.27 2ysbA16 SER 5 HB2 0.03 -0.09 0.21 -0.04 3.95 4.06 2ysbA16 SER 5 HB3 0.09 0.05 0.03 -0.04 3.93 4.05 2ysbA16 SER 6 H 0.08 -0.03 -0.02 -0.55 8.46 7.93 2ysbA16 SER 6 HA 0.16 0.09 0.52 -0.75 4.49 4.51 2ysbA16 SER 6 HB2 0.12 0.00 0.03 -0.04 3.95 4.06 2ysbA16 SER 6 HB3 0.16 -0.02 0.10 -0.04 3.93 4.13 2ysbA16 GLY 7 H 0.16 0.13 0.04 -0.55 8.43 8.22 2ysbA16 GLY 7 HA2 0.11 -0.00 0.31 -0.51 4.01 3.92 2ysbA16 GLY 7 HA3 0.08 0.29 0.80 -0.51 4.01 4.67 2ysbA16 GLU 8 H 0.09 0.24 -0.06 -0.55 8.60 8.33 2ysbA16 GLU 8 HA 0.01 0.13 0.62 -0.75 4.29 4.30 2ysbA16 GLU 8 HB2 0.02 0.06 0.21 -0.04 2.09 2.34 2ysbA16 GLU 8 HB3 -0.13 -0.10 0.12 -0.04 1.99 1.84 2ysbA16 GLU 8 HG2 -0.00 0.05 -0.05 -0.04 2.34 2.30 2ysbA16 GLU 8 HG3 -0.02 0.05 0.03 -0.04 2.34 2.36 2ysbA16 ASP 9 H 0.04 0.32 0.18 -0.55 8.40 8.38 2ysbA16 ASP 9 HA 0.14 0.11 0.56 -0.75 4.63 4.68 2ysbA16 ASP 9 HB2 0.13 0.01 0.06 -0.04 2.71 2.87 2ysbA16 ASP 9 HB3 0.06 0.00 0.13 -0.04 2.70 2.86 2ysbA16 LEU 10 H -0.23 0.13 -0.89 -0.55 8.37 6.83 2ysbA16 LEU 10 HA -0.14 0.06 0.24 -0.75 4.35 3.75 2ysbA16 LEU 10 HB2 -1.47 -0.06 -0.05 -0.04 1.64 0.03 2ysbA16 LEU 10 HB3 -0.41 0.08 -0.11 -0.04 1.64 1.16 2ysbA16 LEU 10 HG -0.32 -0.05 -0.04 -0.04 1.64 1.18 2ysbA16 LEU 10 HD13 -0.29 -0.01 -0.10 -0.04 0.93 0.49 2ysbA16 LEU 10 HD23 -0.14 0.01 -0.02 -0.04 0.89 0.70 2ysbA16 PRO 11 HA 0.02 0.09 0.46 -0.51 4.44 4.50 2ysbA16 PRO 11 HB2 -0.02 0.07 0.13 -0.04 2.28 2.42 2ysbA16 PRO 11 HB3 -0.01 0.01 0.12 -0.04 2.02 2.10 2ysbA16 PRO 11 HG2 -0.05 0.02 0.08 -0.04 2.03 2.04 2ysbA16 PRO 11 HG3 -0.04 0.02 0.08 -0.04 2.03 2.05 2ysbA16 PRO 11 HD2 -0.12 0.04 0.12 -0.04 3.68 3.68 2ysbA16 PRO 11 HD3 -0.06 0.12 0.14 -0.04 3.65 3.81 2ysbA16 LEU 12 H 0.08 0.31 0.26 -0.55 8.37 8.48 2ysbA16 LEU 12 HA -0.14 -0.05 0.26 -0.75 4.35 3.67 2ysbA16 LEU 12 HB2 0.04 -0.01 0.07 -0.04 1.64 1.70 2ysbA16 LEU 12 HB3 -0.03 0.02 -0.01 -0.04 1.64 1.59 2ysbA16 LEU 12 HG 0.09 0.16 0.05 -0.04 1.64 1.90 2ysbA16 LEU 12 HD13 0.14 -0.02 -0.06 -0.04 0.93 0.95 2ysbA16 LEU 12 HD23 -0.91 -0.03 -0.01 -0.04 0.89 -0.10 2ysbA16 PRO 13 HA -0.07 0.15 0.43 -0.51 4.44 4.44 2ysbA16 PRO 13 HB2 -0.08 0.08 -0.03 -0.04 2.28 2.20 2ysbA16 PRO 13 HB3 -0.20 0.05 0.08 -0.04 2.02 1.90 2ysbA16 PRO 13 HG2 -0.94 -0.06 -0.06 -0.04 2.03 0.93 2ysbA16 PRO 13 HG3 -0.89 0.05 -0.02 -0.04 2.03 1.13 2ysbA16 PRO 13 HD2 -0.63 0.01 0.16 -0.04 3.68 3.18 2ysbA16 PRO 13 HD3 -0.47 0.12 0.10 -0.04 3.65 3.36 2ysbA16 PRO 14 HA 0.07 0.07 0.49 -0.51 4.44 4.56 2ysbA16 PRO 14 HB2 0.05 0.02 0.08 -0.04 2.28 2.40 2ysbA16 PRO 14 HB3 0.03 0.04 0.13 -0.04 2.02 2.18 2ysbA16 PRO 14 HG2 0.05 0.02 0.17 -0.04 2.03 2.22 2ysbA16 PRO 14 HG3 0.02 0.04 0.11 -0.04 2.03 2.16 2ysbA16 PRO 14 HD2 -0.01 0.08 0.20 -0.04 3.68 3.91 2ysbA16 PRO 14 HD3 -0.00 0.17 0.20 -0.04 3.65 3.98 2ysbA16 GLY 15 H 0.14 0.27 0.28 -0.55 8.43 8.57 2ysbA16 GLY 15 HA2 0.10 0.02 0.33 -0.51 4.01 3.95 2ysbA16 GLY 15 HA3 0.16 0.17 0.89 -0.51 4.01 4.72 2ysbA16 TRP 16 H 0.37 0.38 0.04 -0.55 7.97 8.21 2ysbA16 TRP 16 HA -0.00 0.21 1.01 -0.75 4.62 5.08 2ysbA16 TRP 16 HB2 -0.08 0.14 0.05 -0.04 3.23 3.30 2ysbA16 TRP 16 HB3 -0.10 -0.05 0.03 -0.04 3.23 3.07 2ysbA16 TRP 16 HD1 -0.05 -0.01 -0.37 -0.04 7.22 6.75 2ysbA16 TRP 16 HE1 -0.09 0.02 -0.09 -0.04 10.20 10.01 2ysbA16 TRP 16 HE3 -0.14 -0.05 -0.16 -0.04 7.59 7.19 2ysbA16 TRP 16 HZ2 -0.26 0.02 -0.06 -0.04 7.44 7.10 2ysbA16 TRP 16 HZ3 -0.17 0.07 -0.09 -0.04 7.13 6.90 2ysbA16 TRP 16 HH2 -1.43 0.03 -0.10 -0.04 7.19 5.65 2ysbA16 SER 17 H 0.08 0.47 0.32 -0.55 8.46 8.79 2ysbA16 SER 17 HA 0.10 0.08 0.70 -0.75 4.49 4.61 2ysbA16 SER 17 HB2 0.15 -0.05 0.01 -0.04 3.95 4.02 2ysbA16 SER 17 HB3 0.06 0.06 0.01 -0.04 3.93 4.01 2ysbA16 VAL 18 H -0.00 0.16 0.18 -0.55 8.24 8.03 2ysbA16 VAL 18 HA -0.34 0.27 0.97 -0.75 4.13 4.27 2ysbA16 VAL 18 HB 0.11 -0.02 0.03 -0.04 2.12 2.20 2ysbA16 VAL 18 HG13 -0.20 0.00 -0.02 -0.04 0.97 0.72 2ysbA16 VAL 18 HG23 -0.82 -0.01 -0.15 -0.04 0.95 -0.07 2ysbA16 ASP 19 H -0.92 0.63 0.39 -0.55 8.40 7.95 2ysbA16 ASP 19 HA -0.22 0.09 0.68 -0.75 4.63 4.43 2ysbA16 ASP 19 HB2 -0.75 -0.01 -0.07 -0.04 2.71 1.84 2ysbA16 ASP 19 HB3 -0.04 0.02 -0.09 -0.04 2.70 2.54 2ysbA16 TRP 20 H 0.39 0.17 0.13 -0.55 7.97 8.12 2ysbA16 TRP 20 HA 0.15 0.33 0.89 -0.75 4.62 5.24 2ysbA16 TRP 20 HB2 0.05 -0.02 0.09 -0.04 3.23 3.31 2ysbA16 TRP 20 HB3 0.07 0.08 -0.13 -0.04 3.23 3.21 2ysbA16 TRP 20 HD1 0.06 0.06 -0.42 -0.04 7.22 6.88 2ysbA16 TRP 20 HE1 0.04 -0.01 -0.08 -0.04 10.20 10.11 2ysbA16 TRP 20 HE3 0.01 -0.02 0.02 -0.04 7.59 7.56 2ysbA16 TRP 20 HZ2 0.04 0.00 -0.06 -0.04 7.44 7.38 2ysbA16 TRP 20 HZ3 0.02 0.04 -0.04 -0.04 7.13 7.10 2ysbA16 TRP 20 HH2 0.04 0.02 -0.05 -0.04 7.19 7.16 2ysbA16 THR 21 H 0.34 0.59 0.31 -0.55 8.28 8.98 2ysbA16 THR 21 HA 0.19 0.15 0.53 -0.75 4.39 4.51 2ysbA16 THR 21 HB 0.08 -0.06 0.15 -0.04 4.32 4.45 2ysbA16 THR 21 HG23 0.03 0.03 -0.00 -0.04 1.22 1.24 2ysbA16 MET 22 H 0.09 0.14 0.15 -0.55 8.47 8.30 2ysbA16 MET 22 HA 0.08 0.13 0.33 -0.75 4.52 4.30 2ysbA16 MET 22 HB2 0.05 -0.09 0.17 -0.04 2.15 2.24 2ysbA16 MET 22 HB3 0.04 0.07 -0.01 -0.04 2.03 2.09 2ysbA16 MET 22 HG2 0.04 0.02 0.05 -0.04 2.63 2.69 2ysbA16 MET 22 HG3 0.05 0.05 0.06 -0.04 2.56 2.68 2ysbA16 MET 22 HE3 0.08 0.03 -0.01 -0.04 2.10 2.16 2ysbA16 ARG 23 H 0.07 0.01 -0.14 -0.55 8.46 7.85 2ysbA16 ARG 23 HA 0.04 0.07 0.34 -0.75 4.34 4.03 2ysbA16 ARG 23 HB2 0.05 -0.03 0.09 -0.04 1.90 1.97 2ysbA16 ARG 23 HB3 0.06 -0.09 -0.02 -0.04 1.80 1.71 2ysbA16 ARG 23 HG2 0.02 0.02 0.04 -0.04 1.67 1.71 2ysbA16 ARG 23 HG3 0.01 -0.01 -0.02 -0.04 1.67 1.61 2ysbA16 ARG 23 HD2 0.03 -0.03 -0.30 -0.04 3.22 2.87 2ysbA16 ARG 23 HD3 0.03 0.07 -0.04 -0.04 3.22 3.23 2ysbA16 GLY 24 H 0.14 -0.14 -0.34 -0.55 8.43 7.55 2ysbA16 GLY 24 HA2 0.18 0.12 0.19 -0.51 4.01 3.99 2ysbA16 GLY 24 HA3 0.10 0.20 0.91 -0.51 4.01 4.71 2ysbA16 ARG 25 H 0.21 -0.13 0.12 -0.55 8.46 8.11 2ysbA16 ARG 25 HA 0.18 0.20 0.84 -0.75 4.34 4.82 2ysbA16 ARG 25 HB2 0.21 -0.11 0.10 -0.04 1.90 2.06 2ysbA16 ARG 25 HB3 0.26 0.10 -0.05 -0.04 1.80 2.06 2ysbA16 ARG 25 HG2 -0.11 0.05 0.00 -0.04 1.67 1.57 2ysbA16 ARG 25 HG3 0.01 0.00 -0.19 -0.04 1.67 1.45 2ysbA16 ARG 25 HD2 -0.05 -0.06 -0.03 -0.04 3.22 3.03 2ysbA16 ARG 25 HD3 -0.48 0.02 -0.02 -0.04 3.22 2.69 2ysbA16 LYS 26 H 0.15 0.16 0.18 -0.55 8.42 8.35 2ysbA16 LYS 26 HA -0.53 0.19 0.80 -0.75 4.32 4.02 2ysbA16 LYS 26 HB2 -0.29 0.02 -0.00 -0.04 1.87 1.55 2ysbA16 LYS 26 HB3 -0.10 -0.03 0.16 -0.04 1.79 1.77 2ysbA16 LYS 26 HG2 -0.85 0.07 -0.30 -0.04 1.46 0.34 2ysbA16 LYS 26 HG3 -1.56 -0.01 -0.12 -0.04 1.46 -0.28 2ysbA16 LYS 26 HD2 -0.05 -0.07 -0.04 -0.04 1.69 1.50 2ysbA16 LYS 26 HD3 -0.16 0.03 -0.12 -0.04 1.68 1.39 2ysbA16 LYS 26 HE2 0.22 0.01 -0.11 -0.04 2.99 3.07 2ysbA16 LYS 26 HE3 -0.04 0.02 -0.09 -0.04 2.99 2.85 2ysbA16 TYR 27 H -0.38 0.61 0.36 -0.55 8.29 8.33 2ysbA16 TYR 27 HA -0.35 0.30 0.97 -0.75 4.56 4.72 2ysbA16 TYR 27 HB2 -0.58 -0.02 -0.06 -0.04 3.06 2.35 2ysbA16 TYR 27 HB3 -0.33 -0.05 -0.16 -0.04 2.98 2.40 2ysbA16 TYR 27 HD2 -0.21 0.02 -0.07 -0.04 7.15 6.85 2ysbA16 TYR 27 HE2 -0.11 -0.04 -0.26 -0.04 6.85 6.40 2ysbA16 TYR 28 H -0.11 0.60 0.23 -0.55 8.29 8.47 2ysbA16 TYR 28 HA -0.18 0.15 0.93 -0.75 4.56 4.69 2ysbA16 TYR 28 HB2 0.36 0.04 0.11 -0.04 3.06 3.54 2ysbA16 TYR 28 HB3 0.30 -0.04 -0.02 -0.04 2.98 3.17 2ysbA16 TYR 28 HD2 0.01 0.17 -0.19 -0.04 7.15 7.10 2ysbA16 TYR 28 HE2 0.07 -0.05 -0.28 -0.04 6.85 6.54 2ysbA16 ILE 29 H -0.13 0.77 0.36 -0.55 8.25 8.69 2ysbA16 ILE 29 HA -0.27 0.15 0.93 -0.75 4.18 4.23 2ysbA16 ILE 29 HB -0.34 0.06 0.14 -0.04 1.89 1.71 2ysbA16 ILE 29 HG12 0.05 -0.03 -0.12 -0.04 1.49 1.35 2ysbA16 ILE 29 HG13 -0.21 -0.06 -0.25 -0.04 1.21 0.65 2ysbA16 ILE 29 HG23 -0.45 -0.01 -0.22 -0.04 0.93 0.21 2ysbA16 ILE 29 HD13 -0.11 -0.00 -0.09 -0.04 0.88 0.64 2ysbA16 ASP 30 H -0.60 0.62 0.28 -0.55 8.40 8.15 2ysbA16 ASP 30 HA -1.53 0.18 0.98 -0.75 4.63 3.51 2ysbA16 ASP 30 HB2 -1.65 0.18 0.08 -0.04 2.71 1.28 2ysbA16 ASP 30 HB3 -0.56 -0.30 0.30 -0.04 2.70 2.10 2ysbA16 HIS 31 H -0.40 0.61 0.25 -0.55 8.41 8.33 2ysbA16 HIS 31 HA -0.16 0.09 0.56 -0.75 4.63 4.37 2ysbA16 HIS 31 HB2 -0.10 0.21 0.20 -0.04 3.26 3.53 2ysbA16 HIS 31 HB3 -0.08 -0.02 0.11 -0.04 3.20 3.17 2ysbA16 HIS 31 HD2 -0.08 0.19 -0.11 -0.04 6.97 6.93 2ysbA16 HIS 31 HE1 -0.05 -0.02 -0.06 -0.04 7.75 7.57 2ysbA16 ASN 32 H -0.18 0.02 -0.16 -0.55 8.53 7.66 2ysbA16 ASN 32 HA 0.00 0.18 0.58 -0.75 4.76 4.77 2ysbA16 ASN 32 HB2 0.05 -0.02 -0.01 -0.04 2.88 2.85 2ysbA16 ASN 32 HB3 0.05 0.05 0.06 -0.04 2.79 2.91 2ysbA16 ASN 32 HD21 0.18 -0.05 -0.06 -0.04 7.03 7.06 2ysbA16 ASN 32 HD22 0.33 0.01 -0.17 -0.04 7.74 7.87 2ysbA16 THR 33 H -0.16 -0.10 -0.17 -0.55 8.28 7.30 2ysbA16 THR 33 HA -0.03 0.25 0.83 -0.75 4.39 4.70 2ysbA16 THR 33 HB -0.01 0.04 0.01 -0.04 4.32 4.32 2ysbA16 THR 33 HG23 0.05 -0.01 -0.14 -0.04 1.22 1.08 2ysbA16 ASN 34 H -0.19 0.09 -0.08 -0.55 8.53 7.81 2ysbA16 ASN 34 HA -0.18 0.09 0.40 -0.75 4.76 4.31 2ysbA16 ASN 34 HB2 -0.07 -0.01 -0.34 -0.04 2.88 2.43 2ysbA16 ASN 34 HB3 -0.07 0.14 0.37 -0.04 2.79 3.19 2ysbA16 ASN 34 HD21 -0.04 0.03 -0.03 -0.04 7.03 6.96 2ysbA16 ASN 34 HD22 -0.04 -0.05 0.01 -0.04 7.74 7.62 2ysbA16 THR 35 H -0.28 0.16 0.22 -0.55 8.28 7.82 2ysbA16 THR 35 HA -0.18 0.17 0.82 -0.75 4.39 4.45 2ysbA16 THR 35 HB -0.22 0.07 0.02 -0.04 4.32 4.15 2ysbA16 THR 35 HG23 -0.08 0.04 -0.20 -0.04 1.22 0.94 2ysbA16 THR 36 H -0.27 0.17 0.19 -0.55 8.28 7.82 2ysbA16 THR 36 HA -0.12 0.34 1.10 -0.75 4.39 4.96 2ysbA16 THR 36 HB -0.31 -0.01 -0.05 -0.04 4.32 3.90 2ysbA16 THR 36 HG23 -0.09 -0.01 -0.16 -0.04 1.22 0.92 2ysbA16 HIS 37 H 0.12 0.62 0.30 -0.55 8.41 8.91 2ysbA16 HIS 37 HA -0.04 0.06 0.84 -0.75 4.63 4.74 2ysbA16 HIS 37 HB2 0.41 0.07 0.09 -0.04 3.26 3.79 2ysbA16 HIS 37 HB3 0.20 -0.02 0.05 -0.04 3.20 3.39 2ysbA16 HIS 37 HD2 0.15 -0.00 -0.03 -0.04 6.97 7.04 2ysbA16 HIS 37 HE1 -0.05 -0.07 -0.21 -0.04 7.75 7.38 2ysbA16 TRP 38 H 0.09 0.16 0.15 -0.55 7.97 7.82 2ysbA16 TRP 38 HA 0.07 0.06 0.51 -0.75 4.62 4.51 2ysbA16 TRP 38 HB2 0.08 -0.02 0.15 -0.04 3.23 3.40 2ysbA16 TRP 38 HB3 0.06 0.01 0.05 -0.04 3.23 3.31 2ysbA16 TRP 38 HD1 0.02 0.02 0.05 -0.04 7.22 7.27 2ysbA16 TRP 38 HE1 -0.02 0.02 -0.00 -0.04 10.20 10.15 2ysbA16 TRP 38 HE3 0.01 0.16 0.01 -0.04 7.59 7.73 2ysbA16 TRP 38 HZ2 -0.07 0.01 -0.03 -0.04 7.44 7.31 2ysbA16 TRP 38 HZ3 -0.00 -0.04 -0.24 -0.04 7.13 6.80 2ysbA16 TRP 38 HH2 -0.11 -0.04 -0.05 -0.04 7.19 6.96 2ysbA16 SER 39 H 0.39 -0.00 -0.11 -0.55 8.46 8.19 2ysbA16 SER 39 HA 0.40 0.18 0.77 -0.75 4.49 5.09 2ysbA16 SER 39 HB2 0.20 0.05 -0.00 -0.04 3.95 4.16 2ysbA16 SER 39 HB3 0.17 0.00 0.11 -0.04 3.93 4.18 2ysbA16 HIS 40 H 0.22 0.11 0.15 -0.55 8.41 8.35 2ysbA16 HIS 40 HA -0.93 0.16 0.44 -0.75 4.63 3.54 2ysbA16 HIS 40 HB2 -0.17 0.10 0.19 -0.04 3.26 3.35 2ysbA16 HIS 40 HB3 -0.20 -0.21 0.09 -0.04 3.20 2.83 2ysbA16 HIS 40 HD2 -0.40 0.09 0.05 -0.04 6.97 6.67 2ysbA16 HIS 40 HE1 -0.29 0.09 -0.37 -0.04 7.75 7.14 2ysbA16 PRO 41 HA -0.40 0.19 0.38 -0.51 4.44 4.11 2ysbA16 PRO 41 HB2 -1.11 0.06 -0.07 -0.04 2.28 1.13 2ysbA16 PRO 41 HB3 -1.85 0.03 0.06 -0.04 2.02 0.21 2ysbA16 PRO 41 HG2 -1.15 0.03 0.03 -0.04 2.03 0.90 2ysbA16 PRO 41 HG3 -2.31 0.03 0.03 -0.04 2.03 -0.25 2ysbA16 PRO 41 HD2 -2.15 0.05 0.20 -0.04 3.68 1.73 2ysbA16 PRO 41 HD3 -1.04 0.22 0.18 -0.04 3.65 2.97 2ysbA16 LEU 42 H -0.03 0.02 -0.24 -0.55 8.37 7.58 2ysbA16 LEU 42 HA -0.14 0.20 0.47 -0.75 4.35 4.12 2ysbA16 LEU 42 HB2 -0.03 -0.06 -0.11 -0.04 1.64 1.40 2ysbA16 LEU 42 HB3 -0.09 0.05 -0.05 -0.04 1.64 1.51 2ysbA16 LEU 42 HG -0.10 -0.10 -0.10 -0.04 1.64 1.30 2ysbA16 LEU 42 HD13 -0.04 0.04 -0.23 -0.04 0.93 0.66 2ysbA16 LEU 42 HD23 -0.23 0.02 -0.14 -0.04 0.89 0.49 2ysbA16 GLU 43 H 0.02 -0.08 -0.35 -0.55 8.60 7.64 2ysbA16 GLU 43 HA -0.06 0.05 0.35 -0.75 4.29 3.88 2ysbA16 GLU 43 HB2 0.03 0.04 0.14 -0.04 2.09 2.25 2ysbA16 GLU 43 HB3 0.01 0.03 -0.03 -0.04 1.99 1.96 2ysbA16 GLU 43 HG2 -0.08 0.04 0.03 -0.04 2.34 2.28 2ysbA16 GLU 43 HG3 -0.12 -0.08 0.06 -0.04 2.34 2.16 2ysbA16 SER 44 H -0.02 0.34 -0.16 -0.55 8.46 8.07 2ysbA16 SER 44 HA -0.01 0.16 0.85 -0.75 4.49 4.74 2ysbA16 SER 44 HB2 0.02 -0.03 -0.14 -0.04 3.95 3.77 2ysbA16 SER 44 HB3 0.04 -0.02 0.03 -0.04 3.93 3.94 2ysbA16 GLY 45 H -0.01 0.18 0.03 -0.55 8.43 8.08 2ysbA16 GLY 45 HA2 0.01 -0.02 0.36 -0.51 4.01 3.85 2ysbA16 GLY 45 HA3 -0.04 0.21 0.41 -0.51 4.01 4.08 2ysbA16 PRO 46 HA -0.00 0.05 0.44 -0.51 4.44 4.42 2ysbA16 PRO 46 HB2 0.01 0.02 -0.08 -0.04 2.28 2.18 2ysbA16 PRO 46 HB3 0.01 0.02 0.08 -0.04 2.02 2.09 2ysbA16 PRO 46 HG2 0.02 0.03 0.04 -0.04 2.03 2.08 2ysbA16 PRO 46 HG3 0.03 0.04 0.05 -0.04 2.03 2.10 2ysbA16 PRO 46 HD2 0.02 0.15 0.22 -0.04 3.68 4.02 2ysbA16 PRO 46 HD3 0.02 0.10 0.14 -0.04 3.65 3.87 2ysbA16 SER 47 H -0.00 0.12 0.09 -0.55 8.46 8.11 2ysbA16 SER 47 HA -0.02 0.21 0.70 -0.75 4.49 4.63 2ysbA16 SER 47 HB2 -0.01 -0.00 0.08 -0.04 3.95 3.97 2ysbA16 SER 47 HB3 -0.01 0.06 0.07 -0.04 3.93 4.01 2ysbA16 SER 48 H -0.00 0.40 -0.12 -0.55 8.46 8.20 2ysbA16 SER 48 HA 0.00 0.13 0.87 -0.75 4.49 4.74 2ysbA16 SER 48 HB2 0.01 -0.05 -0.10 -0.04 3.95 3.78 2ysbA16 SER 48 HB3 0.02 0.03 0.11 -0.04 3.93 4.04 2ysbA16 GLY 49 H 0.00 0.17 -0.00 -0.55 8.43 8.05 2ysbA16 GLY 49 HA2 0.00 0.09 0.12 -0.51 4.01 3.71 2ysbA16 GLY 49 HA3 0.00 0.04 0.17 -0.51 4.01 3.71