============================================================================= 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 5.701 -2.295 4.128 -99.200 -91.000 TRP6 16 1.020 5.525 -0.710 2.389 -99.200 -91.000 TRP 20 1.040 -9.194 2.074 1.437 -99.200 -91.000 TRP6 20 1.020 -8.858 -0.007 2.497 -99.200 -91.000 TYR 27 0.840 -2.736 6.118 4.082 -99.200 -91.000 TYR 28 0.840 -0.710 -0.367 -0.530 -99.200 -91.000 HIS 31 0.900 3.307 0.940 11.220 -99.200 -91.000 HIS 37 0.900 6.436 3.579 0.222 -99.200 -91.000 TRP 38 1.040 0.088 8.730 -3.042 -99.200 -91.000 TRP6 38 1.020 -1.779 8.911 -1.612 -99.200 -91.000 HIS 40 0.900 1.089 -4.395 -2.005 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ysbA14 GLY 1 HA2 0.00 -0.05 0.21 -0.51 4.01 3.67 2ysbA14 GLY 1 HA3 0.00 -0.05 0.20 -0.51 4.01 3.64 2ysbA14 SER 2 H 0.00 0.25 0.12 -0.55 8.46 8.28 2ysbA14 SER 2 HA -0.00 -0.00 0.45 -0.75 4.49 4.19 2ysbA14 SER 2 HB2 -0.00 0.20 -0.13 -0.04 3.95 3.98 2ysbA14 SER 2 HB3 0.00 0.00 -0.11 -0.04 3.93 3.79 2ysbA14 SER 3 H -0.00 0.08 0.14 -0.55 8.46 8.13 2ysbA14 SER 3 HA -0.01 0.00 0.42 -0.75 4.49 4.15 2ysbA14 SER 3 HB2 -0.00 -0.03 0.12 -0.04 3.95 4.00 2ysbA14 SER 3 HB3 -0.00 0.09 0.03 -0.04 3.93 4.01 2ysbA14 GLY 4 H -0.00 0.08 0.24 -0.55 8.43 8.20 2ysbA14 GLY 4 HA2 0.02 0.18 0.94 -0.51 4.01 4.63 2ysbA14 GLY 4 HA3 0.02 0.05 0.38 -0.51 4.01 3.96 2ysbA14 SER 5 H 0.03 0.09 0.15 -0.55 8.46 8.19 2ysbA14 SER 5 HA 0.02 0.17 0.68 -0.75 4.49 4.61 2ysbA14 SER 5 HB2 0.03 -0.02 0.09 -0.04 3.95 4.01 2ysbA14 SER 5 HB3 0.03 0.03 0.07 -0.04 3.93 4.03 2ysbA14 SER 6 H 0.03 0.18 0.17 -0.55 8.46 8.29 2ysbA14 SER 6 HA 0.07 0.13 0.97 -0.75 4.49 4.90 2ysbA14 SER 6 HB2 0.03 0.02 -0.01 -0.04 3.95 3.95 2ysbA14 SER 6 HB3 0.03 -0.00 0.16 -0.04 3.93 4.07 2ysbA14 GLY 7 H 0.12 0.11 0.09 -0.55 8.43 8.21 2ysbA14 GLY 7 HA2 0.07 0.15 0.45 -0.51 4.01 4.16 2ysbA14 GLY 7 HA3 0.11 -0.09 0.43 -0.51 4.01 3.95 2ysbA14 GLU 8 H 0.06 0.04 0.19 -0.55 8.60 8.34 2ysbA14 GLU 8 HA 0.02 0.32 0.86 -0.75 4.29 4.73 2ysbA14 GLU 8 HB2 -0.03 0.05 0.11 -0.04 2.09 2.18 2ysbA14 GLU 8 HB3 -0.01 0.09 -0.01 -0.04 1.99 2.02 2ysbA14 GLU 8 HG2 -0.06 -0.17 0.00 -0.04 2.34 2.07 2ysbA14 GLU 8 HG3 -0.08 0.06 -0.00 -0.04 2.34 2.27 2ysbA14 ASP 9 H 0.09 -0.06 0.05 -0.55 8.40 7.94 2ysbA14 ASP 9 HA 0.15 -0.02 0.33 -0.75 4.63 4.34 2ysbA14 ASP 9 HB2 0.14 -0.06 -0.05 -0.04 2.71 2.70 2ysbA14 ASP 9 HB3 0.08 0.12 -0.11 -0.04 2.70 2.75 2ysbA14 LEU 10 H -0.13 -0.19 -0.49 -0.55 8.37 7.02 2ysbA14 LEU 10 HA -0.11 0.15 0.28 -0.75 4.35 3.91 2ysbA14 LEU 10 HB2 -1.09 -0.15 -0.04 -0.04 1.64 0.32 2ysbA14 LEU 10 HB3 -0.39 0.10 -0.10 -0.04 1.64 1.21 2ysbA14 LEU 10 HG -0.27 -0.12 -0.02 -0.04 1.64 1.18 2ysbA14 LEU 10 HD13 -0.31 -0.01 -0.08 -0.04 0.93 0.49 2ysbA14 LEU 10 HD23 -0.12 0.05 0.01 -0.04 0.89 0.79 2ysbA14 PRO 11 HA 0.02 0.10 0.49 -0.51 4.44 4.54 2ysbA14 PRO 11 HB2 -0.01 0.05 0.15 -0.04 2.28 2.43 2ysbA14 PRO 11 HB3 -0.01 0.02 0.13 -0.04 2.02 2.13 2ysbA14 PRO 11 HG2 -0.05 0.01 0.10 -0.04 2.03 2.05 2ysbA14 PRO 11 HG3 -0.03 0.03 0.09 -0.04 2.03 2.08 2ysbA14 PRO 11 HD2 -0.11 0.02 0.14 -0.04 3.68 3.69 2ysbA14 PRO 11 HD3 -0.05 0.16 0.17 -0.04 3.65 3.88 2ysbA14 LEU 12 H 0.10 0.34 0.28 -0.55 8.37 8.54 2ysbA14 LEU 12 HA -0.06 -0.06 0.28 -0.75 4.35 3.76 2ysbA14 LEU 12 HB2 0.09 0.01 0.09 -0.04 1.64 1.79 2ysbA14 LEU 12 HB3 0.04 0.02 0.00 -0.04 1.64 1.67 2ysbA14 LEU 12 HG 0.28 0.16 0.03 -0.04 1.64 2.07 2ysbA14 LEU 12 HD13 0.22 0.00 -0.04 -0.04 0.93 1.07 2ysbA14 LEU 12 HD23 -0.60 -0.03 -0.03 -0.04 0.89 0.19 2ysbA14 PRO 13 HA -0.06 0.15 0.44 -0.51 4.44 4.46 2ysbA14 PRO 13 HB2 -0.09 0.08 -0.02 -0.04 2.28 2.21 2ysbA14 PRO 13 HB3 -0.21 0.05 0.09 -0.04 2.02 1.92 2ysbA14 PRO 13 HG2 -0.94 -0.06 -0.05 -0.04 2.03 0.95 2ysbA14 PRO 13 HG3 -0.93 0.04 0.00 -0.04 2.03 1.10 2ysbA14 PRO 13 HD2 -0.56 -0.00 0.17 -0.04 3.68 3.24 2ysbA14 PRO 13 HD3 -0.44 0.13 0.13 -0.04 3.65 3.42 2ysbA14 PRO 14 HA 0.08 0.07 0.49 -0.51 4.44 4.57 2ysbA14 PRO 14 HB2 0.05 0.03 0.09 -0.04 2.28 2.41 2ysbA14 PRO 14 HB3 0.04 0.04 0.13 -0.04 2.02 2.19 2ysbA14 PRO 14 HG2 0.05 0.02 0.18 -0.04 2.03 2.23 2ysbA14 PRO 14 HG3 0.02 0.05 0.12 -0.04 2.03 2.18 2ysbA14 PRO 14 HD2 -0.00 0.08 0.21 -0.04 3.68 3.92 2ysbA14 PRO 14 HD3 0.00 0.18 0.20 -0.04 3.65 3.99 2ysbA14 GLY 15 H 0.15 0.28 0.28 -0.55 8.43 8.59 2ysbA14 GLY 15 HA2 0.12 0.02 0.34 -0.51 4.01 3.97 2ysbA14 GLY 15 HA3 0.17 0.16 0.89 -0.51 4.01 4.72 2ysbA14 TRP 16 H 0.38 0.39 0.02 -0.55 7.97 8.22 2ysbA14 TRP 16 HA -0.03 0.25 1.00 -0.75 4.62 5.08 2ysbA14 TRP 16 HB2 -0.07 0.13 0.07 -0.04 3.23 3.32 2ysbA14 TRP 16 HB3 -0.10 -0.06 0.02 -0.04 3.23 3.05 2ysbA14 TRP 16 HD1 -0.05 -0.01 -0.35 -0.04 7.22 6.77 2ysbA14 TRP 16 HE1 -0.09 0.02 -0.09 -0.04 10.20 10.00 2ysbA14 TRP 16 HE3 -0.18 -0.05 -0.14 -0.04 7.59 7.18 2ysbA14 TRP 16 HZ2 -0.26 0.03 -0.07 -0.04 7.44 7.09 2ysbA14 TRP 16 HZ3 -0.28 0.05 -0.10 -0.04 7.13 6.76 2ysbA14 TRP 16 HH2 -1.13 0.03 -0.11 -0.04 7.19 5.94 2ysbA14 SER 17 H 0.03 0.51 0.34 -0.55 8.46 8.80 2ysbA14 SER 17 HA 0.10 0.10 0.74 -0.75 4.49 4.68 2ysbA14 SER 17 HB2 0.07 0.05 0.06 -0.04 3.95 4.09 2ysbA14 SER 17 HB3 0.18 0.04 -0.28 -0.04 3.93 3.82 2ysbA14 VAL 18 H -0.00 0.17 0.18 -0.55 8.24 8.04 2ysbA14 VAL 18 HA -0.41 0.23 0.99 -0.75 4.13 4.19 2ysbA14 VAL 18 HB 0.01 -0.05 0.04 -0.04 2.12 2.07 2ysbA14 VAL 18 HG13 -0.29 -0.00 0.01 -0.04 0.97 0.64 2ysbA14 VAL 18 HG23 -1.07 0.02 -0.13 -0.04 0.95 -0.27 2ysbA14 ASP 19 H -0.98 0.70 0.39 -0.55 8.40 7.96 2ysbA14 ASP 19 HA -0.21 0.10 0.73 -0.75 4.63 4.49 2ysbA14 ASP 19 HB2 -0.59 -0.01 -0.06 -0.04 2.71 2.01 2ysbA14 ASP 19 HB3 -0.06 0.02 -0.09 -0.04 2.70 2.53 2ysbA14 TRP 20 H 0.40 0.16 0.14 -0.55 7.97 8.12 2ysbA14 TRP 20 HA 0.14 0.36 0.91 -0.75 4.62 5.27 2ysbA14 TRP 20 HB2 0.04 -0.02 0.11 -0.04 3.23 3.32 2ysbA14 TRP 20 HB3 0.06 0.08 -0.09 -0.04 3.23 3.24 2ysbA14 TRP 20 HD1 0.05 0.05 -0.44 -0.04 7.22 6.85 2ysbA14 TRP 20 HE1 0.02 -0.00 -0.06 -0.04 10.20 10.12 2ysbA14 TRP 20 HE3 -0.01 -0.01 0.03 -0.04 7.59 7.56 2ysbA14 TRP 20 HZ2 0.02 -0.04 -0.03 -0.04 7.44 7.36 2ysbA14 TRP 20 HZ3 0.00 0.05 -0.03 -0.04 7.13 7.11 2ysbA14 TRP 20 HH2 0.02 0.01 -0.03 -0.04 7.19 7.15 2ysbA14 THR 21 H 0.35 0.45 0.32 -0.55 8.28 8.86 2ysbA14 THR 21 HA 0.21 0.16 0.53 -0.75 4.39 4.53 2ysbA14 THR 21 HB 0.09 -0.05 0.17 -0.04 4.32 4.49 2ysbA14 THR 21 HG23 0.05 0.06 0.03 -0.04 1.22 1.33 2ysbA14 MET 22 H 0.10 0.14 0.16 -0.55 8.47 8.32 2ysbA14 MET 22 HA 0.08 0.13 0.34 -0.75 4.52 4.32 2ysbA14 MET 22 HB2 0.06 0.00 0.17 -0.04 2.15 2.33 2ysbA14 MET 22 HB3 0.05 -0.04 0.09 -0.04 2.03 2.08 2ysbA14 MET 22 HG2 0.03 -0.00 0.01 -0.04 2.63 2.63 2ysbA14 MET 22 HG3 0.04 0.05 -0.07 -0.04 2.56 2.54 2ysbA14 MET 22 HE3 0.03 -0.00 0.02 -0.04 2.10 2.10 2ysbA14 ARG 23 H 0.08 -0.01 -0.17 -0.55 8.46 7.80 2ysbA14 ARG 23 HA 0.04 0.09 0.35 -0.75 4.34 4.07 2ysbA14 ARG 23 HB2 0.05 -0.03 0.08 -0.04 1.90 1.96 2ysbA14 ARG 23 HB3 0.07 -0.10 -0.02 -0.04 1.80 1.70 2ysbA14 ARG 23 HG2 0.01 -0.02 -0.05 -0.04 1.67 1.57 2ysbA14 ARG 23 HG3 0.02 0.09 -0.06 -0.04 1.67 1.68 2ysbA14 ARG 23 HD2 0.02 -0.05 0.02 -0.04 3.22 3.17 2ysbA14 ARG 23 HD3 0.00 0.02 0.00 -0.04 3.22 3.20 2ysbA14 GLY 24 H 0.15 -0.12 -0.35 -0.55 8.43 7.57 2ysbA14 GLY 24 HA2 0.19 0.10 0.19 -0.51 4.01 3.98 2ysbA14 GLY 24 HA3 0.10 0.23 0.92 -0.51 4.01 4.76 2ysbA14 ARG 25 H 0.22 -0.11 0.13 -0.55 8.46 8.14 2ysbA14 ARG 25 HA 0.17 0.23 0.87 -0.75 4.34 4.86 2ysbA14 ARG 25 HB2 0.22 -0.11 0.11 -0.04 1.90 2.07 2ysbA14 ARG 25 HB3 0.26 0.08 -0.06 -0.04 1.80 2.03 2ysbA14 ARG 25 HG2 -0.12 0.06 -0.01 -0.04 1.67 1.55 2ysbA14 ARG 25 HG3 0.01 0.02 -0.22 -0.04 1.67 1.43 2ysbA14 ARG 25 HD2 -0.04 -0.07 -0.04 -0.04 3.22 3.03 2ysbA14 ARG 25 HD3 -0.51 0.01 -0.03 -0.04 3.22 2.65 2ysbA14 LYS 26 H 0.15 0.20 0.17 -0.55 8.42 8.38 2ysbA14 LYS 26 HA -0.65 0.15 0.77 -0.75 4.32 3.83 2ysbA14 LYS 26 HB2 0.00 0.03 0.04 -0.04 1.87 1.90 2ysbA14 LYS 26 HB3 -0.06 0.00 0.21 -0.04 1.79 1.89 2ysbA14 LYS 26 HG2 -0.88 0.06 -0.26 -0.04 1.46 0.33 2ysbA14 LYS 26 HG3 -1.45 -0.00 -0.08 -0.04 1.46 -0.11 2ysbA14 LYS 26 HD2 0.08 -0.01 0.02 -0.04 1.69 1.74 2ysbA14 LYS 26 HD3 -0.19 -0.00 -0.05 -0.04 1.68 1.40 2ysbA14 LYS 26 HE2 -0.15 0.06 -0.04 -0.04 2.99 2.81 2ysbA14 LYS 26 HE3 0.20 -0.11 0.02 -0.04 2.99 3.06 2ysbA14 TYR 27 H -0.37 0.51 0.30 -0.55 8.29 8.19 2ysbA14 TYR 27 HA -0.20 0.31 0.99 -0.75 4.56 4.90 2ysbA14 TYR 27 HB2 -0.50 -0.03 -0.05 -0.04 3.06 2.44 2ysbA14 TYR 27 HB3 -0.15 -0.05 -0.14 -0.04 2.98 2.60 2ysbA14 TYR 27 HD2 -0.18 0.02 -0.06 -0.04 7.15 6.89 2ysbA14 TYR 27 HE2 -0.10 -0.06 -0.22 -0.04 6.85 6.43 2ysbA14 TYR 28 H 0.04 0.61 0.24 -0.55 8.29 8.62 2ysbA14 TYR 28 HA -0.20 0.12 0.87 -0.75 4.56 4.59 2ysbA14 TYR 28 HB2 0.30 0.05 0.07 -0.04 3.06 3.44 2ysbA14 TYR 28 HB3 0.30 -0.03 -0.04 -0.04 2.98 3.17 2ysbA14 TYR 28 HD2 0.04 0.19 -0.19 -0.04 7.15 7.15 2ysbA14 TYR 28 HE2 0.13 -0.02 -0.20 -0.04 6.85 6.72 2ysbA14 ILE 29 H -0.11 0.61 0.27 -0.55 8.25 8.47 2ysbA14 ILE 29 HA -0.26 0.14 0.96 -0.75 4.18 4.26 2ysbA14 ILE 29 HB -0.33 0.06 0.18 -0.04 1.89 1.76 2ysbA14 ILE 29 HG12 0.03 -0.03 -0.12 -0.04 1.49 1.33 2ysbA14 ILE 29 HG13 -0.27 -0.07 -0.27 -0.04 1.21 0.55 2ysbA14 ILE 29 HG23 -0.45 -0.01 -0.21 -0.04 0.93 0.22 2ysbA14 ILE 29 HD13 -0.17 -0.01 -0.08 -0.04 0.88 0.58 2ysbA14 ASP 30 H -0.55 0.57 0.22 -0.55 8.40 8.08 2ysbA14 ASP 30 HA -1.38 0.16 0.98 -0.75 4.63 3.64 2ysbA14 ASP 30 HB2 -1.45 0.17 0.07 -0.04 2.71 1.46 2ysbA14 ASP 30 HB3 -0.54 -0.29 0.28 -0.04 2.70 2.11 2ysbA14 HIS 31 H -0.38 0.59 0.24 -0.55 8.41 8.31 2ysbA14 HIS 31 HA -0.15 0.11 0.58 -0.75 4.63 4.42 2ysbA14 HIS 31 HB2 -0.09 0.19 0.21 -0.04 3.26 3.53 2ysbA14 HIS 31 HB3 -0.07 -0.01 0.09 -0.04 3.20 3.17 2ysbA14 HIS 31 HD2 -0.06 0.17 -0.09 -0.04 6.97 6.94 2ysbA14 HIS 31 HE1 -0.05 -0.01 -0.06 -0.04 7.75 7.58 2ysbA14 ASN 32 H -0.15 0.04 -0.09 -0.55 8.53 7.78 2ysbA14 ASN 32 HA 0.01 0.17 0.54 -0.75 4.76 4.72 2ysbA14 ASN 32 HB2 0.04 -0.02 -0.02 -0.04 2.88 2.84 2ysbA14 ASN 32 HB3 0.05 0.05 0.07 -0.04 2.79 2.92 2ysbA14 ASN 32 HD21 0.16 -0.05 -0.05 -0.04 7.03 7.04 2ysbA14 ASN 32 HD22 0.30 0.01 -0.13 -0.04 7.74 7.89 2ysbA14 THR 33 H -0.17 -0.10 -0.24 -0.55 8.28 7.23 2ysbA14 THR 33 HA -0.03 0.25 0.82 -0.75 4.39 4.68 2ysbA14 THR 33 HB -0.01 0.04 0.01 -0.04 4.32 4.32 2ysbA14 THR 33 HG23 0.04 -0.01 -0.15 -0.04 1.22 1.06 2ysbA14 ASN 34 H -0.18 0.05 -0.16 -0.55 8.53 7.70 2ysbA14 ASN 34 HA -0.15 0.07 0.39 -0.75 4.76 4.32 2ysbA14 ASN 34 HB2 -0.07 0.19 0.30 -0.04 2.88 3.26 2ysbA14 ASN 34 HB3 -0.07 -0.08 0.17 -0.04 2.79 2.77 2ysbA14 ASN 34 HD21 -0.03 -0.03 -0.06 -0.04 7.03 6.86 2ysbA14 ASN 34 HD22 -0.02 -0.00 -0.11 -0.04 7.74 7.56 2ysbA14 THR 35 H -0.26 0.16 0.16 -0.55 8.28 7.79 2ysbA14 THR 35 HA -0.17 0.16 0.81 -0.75 4.39 4.43 2ysbA14 THR 35 HB -0.21 0.07 0.03 -0.04 4.32 4.17 2ysbA14 THR 35 HG23 -0.09 0.05 -0.20 -0.04 1.22 0.94 2ysbA14 THR 36 H -0.26 0.16 0.19 -0.55 8.28 7.82 2ysbA14 THR 36 HA -0.11 0.30 1.09 -0.75 4.39 4.91 2ysbA14 THR 36 HB -0.26 -0.02 0.01 -0.04 4.32 4.01 2ysbA14 THR 36 HG23 -0.06 -0.01 -0.14 -0.04 1.22 0.97 2ysbA14 HIS 37 H 0.09 0.58 0.29 -0.55 8.41 8.82 2ysbA14 HIS 37 HA -0.07 0.07 0.77 -0.75 4.63 4.64 2ysbA14 HIS 37 HB2 0.34 0.03 0.05 -0.04 3.26 3.65 2ysbA14 HIS 37 HB3 0.18 -0.02 0.03 -0.04 3.20 3.35 2ysbA14 HIS 37 HD2 0.13 -0.02 -0.04 -0.04 6.97 6.99 2ysbA14 HIS 37 HE1 -0.09 -0.06 -0.22 -0.04 7.75 7.34 2ysbA14 TRP 38 H 0.06 0.17 0.15 -0.55 7.97 7.80 2ysbA14 TRP 38 HA 0.12 0.07 0.50 -0.75 4.62 4.55 2ysbA14 TRP 38 HB2 0.09 -0.03 0.15 -0.04 3.23 3.40 2ysbA14 TRP 38 HB3 0.08 0.04 0.04 -0.04 3.23 3.35 2ysbA14 TRP 38 HD1 0.02 0.02 0.04 -0.04 7.22 7.26 2ysbA14 TRP 38 HE1 -0.02 0.02 -0.00 -0.04 10.20 10.15 2ysbA14 TRP 38 HE3 0.04 0.13 -0.02 -0.04 7.59 7.70 2ysbA14 TRP 38 HZ2 -0.07 0.02 -0.03 -0.04 7.44 7.32 2ysbA14 TRP 38 HZ3 0.00 -0.04 -0.20 -0.04 7.13 6.85 2ysbA14 TRP 38 HH2 -0.12 -0.03 -0.04 -0.04 7.19 6.96 2ysbA14 SER 39 H 0.38 0.01 -0.12 -0.55 8.46 8.18 2ysbA14 SER 39 HA 0.38 0.18 0.82 -0.75 4.49 5.12 2ysbA14 SER 39 HB2 0.19 0.02 -0.02 -0.04 3.95 4.11 2ysbA14 SER 39 HB3 0.16 -0.01 0.07 -0.04 3.93 4.11 2ysbA14 HIS 40 H 0.22 0.09 0.13 -0.55 8.41 8.30 2ysbA14 HIS 40 HA -1.02 0.17 0.43 -0.75 4.63 3.46 2ysbA14 HIS 40 HB2 -0.15 0.04 0.15 -0.04 3.26 3.25 2ysbA14 HIS 40 HB3 -0.21 -0.18 0.08 -0.04 3.20 2.84 2ysbA14 HIS 40 HD2 -0.34 0.00 -0.03 -0.04 6.97 6.56 2ysbA14 HIS 40 HE1 -0.30 0.13 -0.27 -0.04 7.75 7.27 2ysbA14 PRO 41 HA -0.32 0.13 0.38 -0.51 4.44 4.11 2ysbA14 PRO 41 HB2 -0.96 0.08 -0.05 -0.04 2.28 1.31 2ysbA14 PRO 41 HB3 -1.31 0.04 0.05 -0.04 2.02 0.76 2ysbA14 PRO 41 HG2 -1.23 0.04 0.04 -0.04 2.03 0.83 2ysbA14 PRO 41 HG3 -2.83 0.05 0.03 -0.04 2.03 -0.77 2ysbA14 PRO 41 HD2 -2.21 0.03 0.19 -0.04 3.68 1.66 2ysbA14 PRO 41 HD3 -0.99 0.23 0.17 -0.04 3.65 3.01 2ysbA14 LEU 42 H -0.03 0.01 -0.22 -0.55 8.37 7.58 2ysbA14 LEU 42 HA -0.14 0.22 0.55 -0.75 4.35 4.24 2ysbA14 LEU 42 HB2 -0.03 -0.09 -0.06 -0.04 1.64 1.42 2ysbA14 LEU 42 HB3 -0.09 0.07 -0.02 -0.04 1.64 1.56 2ysbA14 LEU 42 HG -0.10 -0.12 -0.06 -0.04 1.64 1.32 2ysbA14 LEU 42 HD13 -0.05 0.03 -0.18 -0.04 0.93 0.69 2ysbA14 LEU 42 HD23 -0.23 0.03 -0.11 -0.04 0.89 0.53 2ysbA14 GLU 43 H 0.02 -0.11 -0.29 -0.55 8.60 7.67 2ysbA14 GLU 43 HA -0.05 0.05 0.31 -0.75 4.29 3.85 2ysbA14 GLU 43 HB2 0.03 0.07 0.09 -0.04 2.09 2.23 2ysbA14 GLU 43 HB3 0.01 0.02 -0.05 -0.04 1.99 1.93 2ysbA14 GLU 43 HG2 -0.06 0.06 0.03 -0.04 2.34 2.33 2ysbA14 GLU 43 HG3 -0.12 -0.09 0.03 -0.04 2.34 2.12 2ysbA14 SER 44 H -0.03 0.14 -0.40 -0.55 8.46 7.62 2ysbA14 SER 44 HA 0.00 -0.09 0.34 -0.75 4.49 4.00 2ysbA14 SER 44 HB2 0.01 -0.01 0.03 -0.04 3.95 3.93 2ysbA14 SER 44 HB3 0.01 -0.05 0.03 -0.04 3.93 3.88 2ysbA14 GLY 45 H 0.00 -0.02 0.17 -0.55 8.43 8.03 2ysbA14 GLY 45 HA2 -0.02 0.29 0.72 -0.51 4.01 4.49 2ysbA14 GLY 45 HA3 -0.01 -0.04 0.41 -0.51 4.01 3.86 2ysbA14 PRO 46 HA -0.01 0.15 0.37 -0.51 4.44 4.44 2ysbA14 PRO 46 HB2 -0.00 0.02 0.03 -0.04 2.28 2.29 2ysbA14 PRO 46 HB3 -0.01 0.06 0.10 -0.04 2.02 2.13 2ysbA14 PRO 46 HG2 -0.00 -0.05 0.01 -0.04 2.03 1.94 2ysbA14 PRO 46 HG3 -0.01 0.07 0.06 -0.04 2.03 2.11 2ysbA14 PRO 46 HD2 -0.01 0.07 0.23 -0.04 3.68 3.93 2ysbA14 PRO 46 HD3 -0.01 0.20 0.19 -0.04 3.65 3.99 2ysbA14 SER 47 H 0.00 -0.03 -0.82 -0.55 8.46 7.06 2ysbA14 SER 47 HA 0.01 -0.01 0.21 -0.75 4.49 3.94 2ysbA14 SER 47 HB2 0.01 0.20 -0.34 -0.04 3.95 3.77 2ysbA14 SER 47 HB3 0.01 -0.04 0.24 -0.04 3.93 4.10 2ysbA14 SER 48 H 0.00 0.05 -0.12 -0.55 8.46 7.85 2ysbA14 SER 48 HA 0.00 0.21 0.88 -0.75 4.49 4.83 2ysbA14 SER 48 HB2 0.00 0.11 -0.14 -0.04 3.95 3.88 2ysbA14 SER 48 HB3 -0.00 -0.04 -0.04 -0.04 3.93 3.81 2ysbA14 GLY 49 H 0.00 0.19 0.03 -0.55 8.43 8.11 2ysbA14 GLY 49 HA2 0.00 0.05 0.14 -0.51 4.01 3.69 2ysbA14 GLY 49 HA3 0.00 0.24 0.65 -0.51 4.01 4.39