============================================================================= 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 5.680 -2.235 4.100 -99.200 -91.000 TRP6 16 1.020 5.483 -0.642 2.371 -99.200 -91.000 TRP 20 1.040 -9.211 2.157 1.452 -99.200 -91.000 TRP6 20 1.020 -9.004 0.077 2.547 -99.200 -91.000 TYR 27 0.840 -2.696 6.163 4.258 -99.200 -91.000 TYR 28 0.840 -0.927 -0.355 -0.463 -99.200 -91.000 HIS 31 0.900 3.345 0.415 10.942 -99.200 -91.000 HIS 37 0.900 6.452 3.858 0.166 -99.200 -91.000 TRP 38 1.040 -0.129 8.605 -2.782 -99.200 -91.000 TRP6 38 1.020 -2.016 8.689 -1.368 -99.200 -91.000 HIS 40 0.900 0.984 -4.489 -2.079 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ysbA20 GLY 1 HA2 0.00 -0.02 0.15 -0.51 4.01 3.64 2ysbA20 GLY 1 HA3 0.00 -0.12 0.15 -0.51 4.01 3.54 2ysbA20 SER 2 H 0.00 0.02 0.02 -0.55 8.46 7.96 2ysbA20 SER 2 HA 0.00 0.25 0.88 -0.75 4.49 4.87 2ysbA20 SER 2 HB2 0.00 0.02 -0.04 -0.04 3.95 3.88 2ysbA20 SER 2 HB3 0.00 -0.10 0.12 -0.04 3.93 3.91 2ysbA20 SER 3 H 0.00 0.04 0.09 -0.55 8.46 8.04 2ysbA20 SER 3 HA 0.01 0.04 0.50 -0.75 4.49 4.28 2ysbA20 SER 3 HB2 0.00 0.01 0.22 -0.04 3.95 4.15 2ysbA20 SER 3 HB3 0.00 0.02 0.08 -0.04 3.93 4.00 2ysbA20 GLY 4 H 0.01 0.25 0.22 -0.55 8.43 8.36 2ysbA20 GLY 4 HA2 0.01 -0.07 0.32 -0.51 4.01 3.75 2ysbA20 GLY 4 HA3 0.01 0.20 0.90 -0.51 4.01 4.61 2ysbA20 SER 5 H 0.02 0.14 0.15 -0.55 8.46 8.22 2ysbA20 SER 5 HA 0.02 0.06 0.56 -0.75 4.49 4.37 2ysbA20 SER 5 HB2 0.02 0.07 -0.01 -0.04 3.95 3.99 2ysbA20 SER 5 HB3 0.01 0.20 -0.20 -0.04 3.93 3.91 2ysbA20 SER 6 H 0.04 0.19 0.17 -0.55 8.46 8.31 2ysbA20 SER 6 HA 0.05 0.12 0.98 -0.75 4.49 4.88 2ysbA20 SER 6 HB2 0.05 0.02 0.11 -0.04 3.95 4.10 2ysbA20 SER 6 HB3 0.08 -0.03 0.05 -0.04 3.93 3.99 2ysbA20 GLY 7 H 0.08 0.08 0.15 -0.55 8.43 8.18 2ysbA20 GLY 7 HA2 0.10 -0.04 0.44 -0.51 4.01 4.00 2ysbA20 GLY 7 HA3 0.14 0.07 0.38 -0.51 4.01 4.08 2ysbA20 GLU 8 H 0.06 0.03 0.18 -0.55 8.60 8.33 2ysbA20 GLU 8 HA 0.02 0.35 0.84 -0.75 4.29 4.75 2ysbA20 GLU 8 HB2 -0.09 -0.11 0.03 -0.04 2.09 1.88 2ysbA20 GLU 8 HB3 -0.03 0.10 0.10 -0.04 1.99 2.11 2ysbA20 GLU 8 HG2 -0.03 0.07 -0.04 -0.04 2.34 2.30 2ysbA20 GLU 8 HG3 0.01 0.03 -0.35 -0.04 2.34 1.99 2ysbA20 ASP 9 H 0.10 -0.02 0.02 -0.55 8.40 7.95 2ysbA20 ASP 9 HA 0.17 -0.02 0.31 -0.75 4.63 4.34 2ysbA20 ASP 9 HB2 0.12 -0.00 -0.09 -0.04 2.71 2.70 2ysbA20 ASP 9 HB3 0.07 0.13 -0.08 -0.04 2.70 2.79 2ysbA20 LEU 10 H -0.14 -0.22 -0.65 -0.55 8.37 6.82 2ysbA20 LEU 10 HA -0.11 0.16 0.27 -0.75 4.35 3.92 2ysbA20 LEU 10 HB2 -1.25 -0.16 -0.05 -0.04 1.64 0.14 2ysbA20 LEU 10 HB3 -0.36 0.08 -0.12 -0.04 1.64 1.20 2ysbA20 LEU 10 HG -0.31 -0.12 -0.03 -0.04 1.64 1.14 2ysbA20 LEU 10 HD13 -0.32 -0.01 -0.11 -0.04 0.93 0.45 2ysbA20 LEU 10 HD23 -0.12 0.06 0.00 -0.04 0.89 0.79 2ysbA20 PRO 11 HA 0.04 0.10 0.48 -0.51 4.44 4.55 2ysbA20 PRO 11 HB2 -0.00 0.05 0.16 -0.04 2.28 2.45 2ysbA20 PRO 11 HB3 0.00 0.02 0.13 -0.04 2.02 2.14 2ysbA20 PRO 11 HG2 -0.04 0.00 0.08 -0.04 2.03 2.03 2ysbA20 PRO 11 HG3 -0.03 0.03 0.08 -0.04 2.03 2.08 2ysbA20 PRO 11 HD2 -0.09 0.02 0.12 -0.04 3.68 3.69 2ysbA20 PRO 11 HD3 -0.04 0.17 0.16 -0.04 3.65 3.90 2ysbA20 LEU 12 H 0.12 0.39 0.26 -0.55 8.37 8.60 2ysbA20 LEU 12 HA -0.08 -0.08 0.25 -0.75 4.35 3.68 2ysbA20 LEU 12 HB2 0.08 0.01 0.08 -0.04 1.64 1.77 2ysbA20 LEU 12 HB3 0.03 0.02 0.00 -0.04 1.64 1.66 2ysbA20 LEU 12 HG 0.23 0.15 0.03 -0.04 1.64 2.01 2ysbA20 LEU 12 HD13 0.22 -0.02 -0.06 -0.04 0.93 1.04 2ysbA20 LEU 12 HD23 -0.67 -0.04 -0.02 -0.04 0.89 0.12 2ysbA20 PRO 13 HA -0.06 0.16 0.44 -0.51 4.44 4.46 2ysbA20 PRO 13 HB2 -0.10 0.07 -0.05 -0.04 2.28 2.17 2ysbA20 PRO 13 HB3 -0.21 0.04 0.07 -0.04 2.02 1.88 2ysbA20 PRO 13 HG2 -1.01 -0.05 -0.08 -0.04 2.03 0.85 2ysbA20 PRO 13 HG3 -0.94 0.04 -0.03 -0.04 2.03 1.05 2ysbA20 PRO 13 HD2 -0.58 0.01 0.16 -0.04 3.68 3.22 2ysbA20 PRO 13 HD3 -0.46 0.10 0.10 -0.04 3.65 3.35 2ysbA20 PRO 14 HA 0.08 0.07 0.49 -0.51 4.44 4.57 2ysbA20 PRO 14 HB2 0.06 0.02 0.11 -0.04 2.28 2.42 2ysbA20 PRO 14 HB3 0.04 0.05 0.13 -0.04 2.02 2.19 2ysbA20 PRO 14 HG2 0.05 0.01 0.17 -0.04 2.03 2.22 2ysbA20 PRO 14 HG3 0.02 0.05 0.12 -0.04 2.03 2.18 2ysbA20 PRO 14 HD2 -0.01 0.07 0.20 -0.04 3.68 3.90 2ysbA20 PRO 14 HD3 0.00 0.18 0.20 -0.04 3.65 3.99 2ysbA20 GLY 15 H 0.17 0.26 0.32 -0.55 8.43 8.63 2ysbA20 GLY 15 HA2 0.15 0.02 0.32 -0.51 4.01 3.99 2ysbA20 GLY 15 HA3 0.19 0.17 0.90 -0.51 4.01 4.76 2ysbA20 TRP 16 H 0.36 0.36 0.16 -0.55 7.97 8.31 2ysbA20 TRP 16 HA -0.07 0.28 1.14 -0.75 4.62 5.21 2ysbA20 TRP 16 HB2 -0.06 0.13 0.06 -0.04 3.23 3.31 2ysbA20 TRP 16 HB3 -0.09 -0.05 0.02 -0.04 3.23 3.07 2ysbA20 TRP 16 HD1 -0.04 -0.04 -0.48 -0.04 7.22 6.62 2ysbA20 TRP 16 HE1 -0.08 0.01 -0.11 -0.04 10.20 9.99 2ysbA20 TRP 16 HE3 -0.15 -0.05 -0.14 -0.04 7.59 7.21 2ysbA20 TRP 16 HZ2 -0.21 0.02 -0.07 -0.04 7.44 7.13 2ysbA20 TRP 16 HZ3 -0.17 0.07 -0.11 -0.04 7.13 6.88 2ysbA20 TRP 16 HH2 -0.80 0.04 -0.12 -0.04 7.19 6.27 2ysbA20 SER 17 H -0.03 0.53 0.33 -0.55 8.46 8.75 2ysbA20 SER 17 HA 0.08 0.10 0.75 -0.75 4.49 4.67 2ysbA20 SER 17 HB2 0.06 0.06 0.07 -0.04 3.95 4.09 2ysbA20 SER 17 HB3 0.20 0.02 -0.27 -0.04 3.93 3.84 2ysbA20 VAL 18 H -0.04 0.16 0.18 -0.55 8.24 7.99 2ysbA20 VAL 18 HA -0.47 0.22 0.94 -0.75 4.13 4.06 2ysbA20 VAL 18 HB -0.09 -0.04 0.03 -0.04 2.12 1.98 2ysbA20 VAL 18 HG13 -0.36 0.00 -0.03 -0.04 0.97 0.55 2ysbA20 VAL 18 HG23 -1.17 0.06 -0.16 -0.04 0.95 -0.37 2ysbA20 ASP 19 H -0.99 0.61 0.36 -0.55 8.40 7.84 2ysbA20 ASP 19 HA -0.31 0.08 0.65 -0.75 4.63 4.30 2ysbA20 ASP 19 HB2 -0.32 0.06 -0.32 -0.04 2.71 2.09 2ysbA20 ASP 19 HB3 -0.55 -0.03 -0.06 -0.04 2.70 2.01 2ysbA20 TRP 20 H 0.34 0.17 0.14 -0.55 7.97 8.07 2ysbA20 TRP 20 HA 0.14 0.39 0.98 -0.75 4.62 5.37 2ysbA20 TRP 20 HB2 0.04 -0.02 0.09 -0.04 3.23 3.30 2ysbA20 TRP 20 HB3 0.06 0.07 -0.10 -0.04 3.23 3.23 2ysbA20 TRP 20 HD1 0.06 0.04 -0.47 -0.04 7.22 6.80 2ysbA20 TRP 20 HE1 0.02 -0.00 -0.08 -0.04 10.20 10.09 2ysbA20 TRP 20 HE3 -0.01 -0.01 0.02 -0.04 7.59 7.55 2ysbA20 TRP 20 HZ2 0.02 -0.00 -0.06 -0.04 7.44 7.36 2ysbA20 TRP 20 HZ3 -0.00 0.04 -0.04 -0.04 7.13 7.08 2ysbA20 TRP 20 HH2 0.01 0.02 -0.04 -0.04 7.19 7.14 2ysbA20 THR 21 H 0.36 0.41 0.29 -0.55 8.28 8.79 2ysbA20 THR 21 HA 0.20 0.17 0.57 -0.75 4.39 4.59 2ysbA20 THR 21 HB 0.09 -0.04 0.16 -0.04 4.32 4.49 2ysbA20 THR 21 HG23 0.09 0.06 0.01 -0.04 1.22 1.34 2ysbA20 MET 22 H 0.10 0.14 0.15 -0.55 8.47 8.30 2ysbA20 MET 22 HA 0.08 0.13 0.33 -0.75 4.52 4.30 2ysbA20 MET 22 HB2 0.05 0.02 0.16 -0.04 2.15 2.34 2ysbA20 MET 22 HB3 0.05 -0.10 0.14 -0.04 2.03 2.08 2ysbA20 MET 22 HG2 0.04 0.04 -0.15 -0.04 2.63 2.51 2ysbA20 MET 22 HG3 0.04 0.03 0.03 -0.04 2.56 2.62 2ysbA20 MET 22 HE3 0.03 0.00 0.02 -0.04 2.10 2.11 2ysbA20 ARG 23 H 0.07 0.02 -0.11 -0.55 8.46 7.88 2ysbA20 ARG 23 HA 0.04 0.07 0.33 -0.75 4.34 4.02 2ysbA20 ARG 23 HB2 0.07 -0.14 0.03 -0.04 1.90 1.82 2ysbA20 ARG 23 HB3 0.03 0.07 -0.06 -0.04 1.80 1.80 2ysbA20 ARG 23 HG2 0.03 -0.05 0.06 -0.04 1.67 1.68 2ysbA20 ARG 23 HG3 0.03 0.00 0.02 -0.04 1.67 1.68 2ysbA20 ARG 23 HD2 0.01 0.01 0.01 -0.04 3.22 3.20 2ysbA20 ARG 23 HD3 0.01 0.03 0.01 -0.04 3.22 3.22 2ysbA20 GLY 24 H 0.14 -0.13 -0.40 -0.55 8.43 7.50 2ysbA20 GLY 24 HA2 0.18 0.12 0.20 -0.51 4.01 4.00 2ysbA20 GLY 24 HA3 0.10 0.21 0.94 -0.51 4.01 4.74 2ysbA20 ARG 25 H 0.22 -0.12 0.12 -0.55 8.46 8.13 2ysbA20 ARG 25 HA 0.18 0.22 0.84 -0.75 4.34 4.83 2ysbA20 ARG 25 HB2 0.21 -0.11 0.10 -0.04 1.90 2.05 2ysbA20 ARG 25 HB3 0.21 0.08 -0.06 -0.04 1.80 1.98 2ysbA20 ARG 25 HG2 -0.16 0.06 -0.01 -0.04 1.67 1.52 2ysbA20 ARG 25 HG3 -0.01 0.00 -0.21 -0.04 1.67 1.41 2ysbA20 ARG 25 HD2 -0.09 -0.07 -0.04 -0.04 3.22 2.98 2ysbA20 ARG 25 HD3 -0.70 0.02 -0.03 -0.04 3.22 2.47 2ysbA20 LYS 26 H 0.20 0.18 0.16 -0.55 8.42 8.41 2ysbA20 LYS 26 HA -0.57 0.18 0.78 -0.75 4.32 3.97 2ysbA20 LYS 26 HB2 0.13 0.02 0.04 -0.04 1.87 2.02 2ysbA20 LYS 26 HB3 -0.03 0.00 0.20 -0.04 1.79 1.92 2ysbA20 LYS 26 HG2 -0.94 0.04 -0.22 -0.04 1.46 0.30 2ysbA20 LYS 26 HG3 -1.52 0.00 -0.10 -0.04 1.46 -0.20 2ysbA20 LYS 26 HD2 0.10 -0.01 -0.00 -0.04 1.69 1.74 2ysbA20 LYS 26 HD3 -0.24 -0.02 -0.06 -0.04 1.68 1.32 2ysbA20 LYS 26 HE2 -0.12 0.04 -0.06 -0.04 2.99 2.81 2ysbA20 LYS 26 HE3 0.22 -0.05 -0.01 -0.04 2.99 3.11 2ysbA20 TYR 27 H -0.30 0.60 0.34 -0.55 8.29 8.38 2ysbA20 TYR 27 HA -0.13 0.27 1.01 -0.75 4.56 4.95 2ysbA20 TYR 27 HB2 -0.73 -0.03 -0.07 -0.04 3.06 2.20 2ysbA20 TYR 27 HB3 -0.36 -0.06 -0.13 -0.04 2.98 2.39 2ysbA20 TYR 27 HD2 -0.21 0.03 -0.07 -0.04 7.15 6.86 2ysbA20 TYR 27 HE2 -0.12 -0.04 -0.24 -0.04 6.85 6.41 2ysbA20 TYR 28 H 0.08 0.72 0.29 -0.55 8.29 8.83 2ysbA20 TYR 28 HA -0.23 0.10 0.85 -0.75 4.56 4.52 2ysbA20 TYR 28 HB2 0.28 0.08 0.10 -0.04 3.06 3.49 2ysbA20 TYR 28 HB3 0.28 -0.04 -0.03 -0.04 2.98 3.15 2ysbA20 TYR 28 HD2 0.02 0.18 -0.16 -0.04 7.15 7.15 2ysbA20 TYR 28 HE2 0.11 0.05 -0.16 -0.04 6.85 6.81 2ysbA20 ILE 29 H -0.17 0.65 0.30 -0.55 8.25 8.48 2ysbA20 ILE 29 HA -0.30 0.13 0.95 -0.75 4.18 4.20 2ysbA20 ILE 29 HB -0.38 0.03 0.15 -0.04 1.89 1.65 2ysbA20 ILE 29 HG12 0.02 -0.04 -0.12 -0.04 1.49 1.31 2ysbA20 ILE 29 HG13 -0.33 -0.05 -0.24 -0.04 1.21 0.55 2ysbA20 ILE 29 HG23 -0.39 -0.01 -0.21 -0.04 0.93 0.28 2ysbA20 ILE 29 HD13 -0.18 -0.01 -0.09 -0.04 0.88 0.56 2ysbA20 ASP 30 H -0.59 0.61 0.23 -0.55 8.40 8.11 2ysbA20 ASP 30 HA -1.59 0.17 1.01 -0.75 4.63 3.47 2ysbA20 ASP 30 HB2 -0.54 -0.25 0.26 -0.04 2.71 2.14 2ysbA20 ASP 30 HB3 -0.98 -0.07 0.08 -0.04 2.70 1.68 2ysbA20 HIS 31 H -0.48 0.75 0.34 -0.55 8.41 8.47 2ysbA20 HIS 31 HA -0.15 0.09 0.57 -0.75 4.63 4.38 2ysbA20 HIS 31 HB2 -0.08 0.14 0.22 -0.04 3.26 3.50 2ysbA20 HIS 31 HB3 -0.07 -0.02 0.10 -0.04 3.20 3.17 2ysbA20 HIS 31 HD2 -0.05 0.02 -0.33 -0.04 6.97 6.57 2ysbA20 HIS 31 HE1 -0.06 -0.01 -0.08 -0.04 7.75 7.56 2ysbA20 ASN 32 H -0.15 0.08 -0.07 -0.55 8.53 7.85 2ysbA20 ASN 32 HA 0.01 0.17 0.57 -0.75 4.76 4.76 2ysbA20 ASN 32 HB2 0.08 -0.02 -0.02 -0.04 2.88 2.87 2ysbA20 ASN 32 HB3 0.06 0.05 0.07 -0.04 2.79 2.92 2ysbA20 ASN 32 HD21 0.15 -0.08 -0.04 -0.04 7.03 7.01 2ysbA20 ASN 32 HD22 0.33 0.01 -0.14 -0.04 7.74 7.91 2ysbA20 THR 33 H -0.16 -0.06 -0.24 -0.55 8.28 7.27 2ysbA20 THR 33 HA -0.02 0.25 0.82 -0.75 4.39 4.68 2ysbA20 THR 33 HB -0.00 0.04 0.05 -0.04 4.32 4.37 2ysbA20 THR 33 HG23 0.06 -0.01 -0.14 -0.04 1.22 1.08 2ysbA20 ASN 34 H -0.16 0.03 -0.25 -0.55 8.53 7.60 2ysbA20 ASN 34 HA -0.14 0.07 0.39 -0.75 4.76 4.32 2ysbA20 ASN 34 HB2 -0.06 0.12 -0.40 -0.04 2.88 2.51 2ysbA20 ASN 34 HB3 -0.07 -0.06 0.26 -0.04 2.79 2.88 2ysbA20 ASN 34 HD21 -0.03 -0.02 0.01 -0.04 7.03 6.94 2ysbA20 ASN 34 HD22 -0.02 -0.02 -0.00 -0.04 7.74 7.66 2ysbA20 THR 35 H -0.26 0.16 0.05 -0.55 8.28 7.68 2ysbA20 THR 35 HA -0.18 0.16 0.83 -0.75 4.39 4.44 2ysbA20 THR 35 HB -0.22 0.06 0.04 -0.04 4.32 4.16 2ysbA20 THR 35 HG23 -0.08 0.06 -0.15 -0.04 1.22 1.01 2ysbA20 THR 36 H -0.29 0.15 0.18 -0.55 8.28 7.77 2ysbA20 THR 36 HA -0.20 0.28 1.07 -0.75 4.39 4.78 2ysbA20 THR 36 HB -0.30 -0.02 0.01 -0.04 4.32 3.97 2ysbA20 THR 36 HG23 -0.08 -0.01 -0.14 -0.04 1.22 0.95 2ysbA20 HIS 37 H -0.01 0.65 0.31 -0.55 8.41 8.82 2ysbA20 HIS 37 HA -0.09 0.05 0.73 -0.75 4.63 4.57 2ysbA20 HIS 37 HB2 0.33 0.04 0.04 -0.04 3.26 3.63 2ysbA20 HIS 37 HB3 0.17 -0.04 0.03 -0.04 3.20 3.32 2ysbA20 HIS 37 HD2 0.10 -0.05 0.00 -0.04 6.97 6.98 2ysbA20 HIS 37 HE1 -0.04 -0.06 -0.17 -0.04 7.75 7.44 2ysbA20 TRP 38 H 0.10 0.16 0.17 -0.55 7.97 7.86 2ysbA20 TRP 38 HA 0.15 0.09 0.58 -0.75 4.62 4.68 2ysbA20 TRP 38 HB2 0.10 -0.02 0.14 -0.04 3.23 3.41 2ysbA20 TRP 38 HB3 0.10 0.03 0.08 -0.04 3.23 3.40 2ysbA20 TRP 38 HD1 0.03 0.02 0.04 -0.04 7.22 7.27 2ysbA20 TRP 38 HE1 -0.02 0.02 -0.01 -0.04 10.20 10.15 2ysbA20 TRP 38 HE3 0.07 0.19 -0.05 -0.04 7.59 7.76 2ysbA20 TRP 38 HZ2 -0.07 0.01 -0.03 -0.04 7.44 7.31 2ysbA20 TRP 38 HZ3 0.06 -0.04 -0.30 -0.04 7.13 6.80 2ysbA20 TRP 38 HH2 -0.11 -0.04 -0.05 -0.04 7.19 6.95 2ysbA20 SER 39 H 0.37 -0.01 -0.12 -0.55 8.46 8.15 2ysbA20 SER 39 HA 0.33 0.17 0.82 -0.75 4.49 5.06 2ysbA20 SER 39 HB2 0.16 0.06 -0.01 -0.04 3.95 4.12 2ysbA20 SER 39 HB3 0.13 -0.02 0.11 -0.04 3.93 4.11 2ysbA20 HIS 40 H 0.11 0.08 0.14 -0.55 8.41 8.20 2ysbA20 HIS 40 HA -0.93 0.20 0.52 -0.75 4.63 3.66 2ysbA20 HIS 40 HB2 -0.21 0.03 0.14 -0.04 3.26 3.18 2ysbA20 HIS 40 HB3 -0.22 -0.18 0.07 -0.04 3.20 2.83 2ysbA20 HIS 40 HD2 -0.29 -0.00 -0.03 -0.04 6.97 6.60 2ysbA20 HIS 40 HE1 -0.25 0.12 -0.34 -0.04 7.75 7.24 2ysbA20 PRO 41 HA -0.43 0.19 0.35 -0.51 4.44 4.04 2ysbA20 PRO 41 HB2 -1.12 0.07 -0.08 -0.04 2.28 1.11 2ysbA20 PRO 41 HB3 -1.94 0.05 0.03 -0.04 2.02 0.12 2ysbA20 PRO 41 HG2 -1.13 0.03 0.03 -0.04 2.03 0.92 2ysbA20 PRO 41 HG3 -2.39 0.05 0.02 -0.04 2.03 -0.33 2ysbA20 PRO 41 HD2 -2.11 0.03 0.19 -0.04 3.68 1.74 2ysbA20 PRO 41 HD3 -0.99 0.24 0.18 -0.04 3.65 3.04 2ysbA20 LEU 42 H -0.03 0.03 -0.24 -0.55 8.37 7.59 2ysbA20 LEU 42 HA -0.15 0.19 0.47 -0.75 4.35 4.11 2ysbA20 LEU 42 HB2 -0.02 -0.07 -0.11 -0.04 1.64 1.40 2ysbA20 LEU 42 HB3 -0.09 0.07 -0.05 -0.04 1.64 1.53 2ysbA20 LEU 42 HG -0.10 -0.11 -0.11 -0.04 1.64 1.29 2ysbA20 LEU 42 HD13 -0.03 0.05 -0.24 -0.04 0.93 0.67 2ysbA20 LEU 42 HD23 -0.23 0.02 -0.15 -0.04 0.89 0.49 2ysbA20 GLU 43 H 0.01 -0.10 -0.39 -0.55 8.60 7.58 2ysbA20 GLU 43 HA -0.07 0.05 0.32 -0.75 4.29 3.84 2ysbA20 GLU 43 HB2 0.00 0.08 0.13 -0.04 2.09 2.26 2ysbA20 GLU 43 HB3 -0.01 0.05 -0.03 -0.04 1.99 1.95 2ysbA20 GLU 43 HG2 -0.07 0.07 0.03 -0.04 2.34 2.33 2ysbA20 GLU 43 HG3 -0.14 -0.09 0.03 -0.04 2.34 2.11 2ysbA20 SER 44 H -0.05 0.29 -0.22 -0.55 8.46 7.93 2ysbA20 SER 44 HA -0.03 0.17 0.84 -0.75 4.49 4.72 2ysbA20 SER 44 HB2 0.00 -0.02 -0.11 -0.04 3.95 3.78 2ysbA20 SER 44 HB3 0.01 -0.04 0.07 -0.04 3.93 3.93 2ysbA20 GLY 45 H -0.04 0.21 -0.10 -0.55 8.43 7.96 2ysbA20 GLY 45 HA2 -0.04 0.04 0.55 -0.51 4.01 4.05 2ysbA20 GLY 45 HA3 -0.07 0.12 0.32 -0.51 4.01 3.86 2ysbA20 PRO 46 HA -0.02 0.04 0.44 -0.51 4.44 4.38 2ysbA20 PRO 46 HB2 -0.03 0.12 -0.00 -0.04 2.28 2.33 2ysbA20 PRO 46 HB3 -0.03 -0.00 0.10 -0.04 2.02 2.05 2ysbA20 PRO 46 HG2 -0.04 0.06 -0.04 -0.04 2.03 1.97 2ysbA20 PRO 46 HG3 -0.05 0.03 0.03 -0.04 2.03 2.00 2ysbA20 PRO 46 HD2 -0.06 0.14 0.10 -0.04 3.68 3.81 2ysbA20 PRO 46 HD3 -0.07 0.13 0.12 -0.04 3.65 3.79 2ysbA20 SER 47 H -0.01 0.08 0.15 -0.55 8.46 8.13 2ysbA20 SER 47 HA -0.01 0.04 0.49 -0.75 4.49 4.26 2ysbA20 SER 47 HB2 -0.01 0.02 0.09 -0.04 3.95 4.01 2ysbA20 SER 47 HB3 -0.01 0.00 0.13 -0.04 3.93 4.01 2ysbA20 SER 48 H -0.01 0.02 0.18 -0.55 8.46 8.11 2ysbA20 SER 48 HA -0.02 0.22 0.91 -0.75 4.49 4.85 2ysbA20 SER 48 HB2 -0.01 -0.04 0.14 -0.04 3.95 4.00 2ysbA20 SER 48 HB3 -0.01 0.02 -0.03 -0.04 3.93 3.87 2ysbA20 GLY 49 H -0.01 0.04 0.08 -0.55 8.43 8.00 2ysbA20 GLY 49 HA2 -0.01 0.05 0.13 -0.51 4.01 3.68 2ysbA20 GLY 49 HA3 -0.01 0.25 0.59 -0.51 4.01 4.33