============================================================================= 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 5.577 -2.256 4.139 -99.200 -91.000 TRP6 16 1.020 5.346 -0.648 2.428 -99.200 -91.000 TRP 20 1.040 -9.321 2.070 1.623 -99.200 -91.000 TRP6 20 1.020 -9.086 0.025 2.775 -99.200 -91.000 TYR 27 0.840 -2.733 6.124 4.226 -99.200 -91.000 TYR 28 0.840 -0.839 -0.224 -0.619 -99.200 -91.000 HIS 31 0.900 3.341 0.995 11.123 -99.200 -91.000 HIS 37 0.900 6.379 3.413 0.303 -99.200 -91.000 TRP 38 1.040 0.086 8.665 -3.026 -99.200 -91.000 TRP6 38 1.020 -1.827 8.895 -1.665 -99.200 -91.000 HIS 40 0.900 1.073 -4.522 -2.068 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ysbA4 GLY 1 HA2 0.00 -0.03 0.13 -0.51 4.01 3.59 2ysbA4 GLY 1 HA3 0.00 -0.08 0.20 -0.51 4.01 3.62 2ysbA4 SER 2 H 0.00 0.11 0.07 -0.55 8.46 8.10 2ysbA4 SER 2 HA 0.01 0.16 0.85 -0.75 4.49 4.75 2ysbA4 SER 2 HB2 0.01 -0.01 0.14 -0.04 3.95 4.05 2ysbA4 SER 2 HB3 0.01 -0.01 -0.01 -0.04 3.93 3.87 2ysbA4 SER 3 H 0.01 0.23 0.05 -0.55 8.46 8.20 2ysbA4 SER 3 HA 0.01 0.14 0.95 -0.75 4.49 4.84 2ysbA4 SER 3 HB2 0.01 0.02 -0.13 -0.04 3.95 3.81 2ysbA4 SER 3 HB3 0.01 -0.02 0.10 -0.04 3.93 3.98 2ysbA4 GLY 4 H 0.02 0.14 0.02 -0.55 8.43 8.07 2ysbA4 GLY 4 HA2 0.02 -0.03 0.34 -0.51 4.01 3.82 2ysbA4 GLY 4 HA3 0.03 0.05 0.27 -0.51 4.01 3.84 2ysbA4 SER 5 H 0.02 -0.01 0.15 -0.55 8.46 8.07 2ysbA4 SER 5 HA 0.02 0.25 0.72 -0.75 4.49 4.72 2ysbA4 SER 5 HB2 0.01 0.08 0.06 -0.04 3.95 4.06 2ysbA4 SER 5 HB3 0.02 -0.12 0.17 -0.04 3.93 3.96 2ysbA4 SER 6 H 0.03 0.00 0.10 -0.55 8.46 8.05 2ysbA4 SER 6 HA 0.06 -0.07 0.36 -0.75 4.49 4.09 2ysbA4 SER 6 HB2 0.05 0.00 0.13 -0.04 3.95 4.09 2ysbA4 SER 6 HB3 0.07 0.04 0.03 -0.04 3.93 4.03 2ysbA4 GLY 7 H 0.08 -0.01 0.21 -0.55 8.43 8.17 2ysbA4 GLY 7 HA2 0.16 -0.10 0.44 -0.51 4.01 4.00 2ysbA4 GLY 7 HA3 0.14 0.16 0.64 -0.51 4.01 4.44 2ysbA4 GLU 8 H -0.00 0.00 0.14 -0.55 8.60 8.19 2ysbA4 GLU 8 HA 0.01 0.30 0.56 -0.75 4.29 4.40 2ysbA4 GLU 8 HB2 -0.10 -0.11 0.10 -0.04 2.09 1.95 2ysbA4 GLU 8 HB3 -0.04 0.07 0.16 -0.04 1.99 2.13 2ysbA4 GLU 8 HG2 -0.00 0.27 0.01 -0.04 2.34 2.57 2ysbA4 GLU 8 HG3 -0.03 -0.18 0.06 -0.04 2.34 2.16 2ysbA4 ASP 9 H 0.07 0.07 -0.86 -0.55 8.40 7.14 2ysbA4 ASP 9 HA 0.12 -0.03 0.24 -0.75 4.63 4.21 2ysbA4 ASP 9 HB2 0.11 0.02 -0.02 -0.04 2.71 2.77 2ysbA4 ASP 9 HB3 0.05 0.11 -0.19 -0.04 2.70 2.63 2ysbA4 LEU 10 H -0.25 -0.21 -0.66 -0.55 8.37 6.70 2ysbA4 LEU 10 HA -0.16 0.16 0.28 -0.75 4.35 3.88 2ysbA4 LEU 10 HB2 -1.52 -0.18 -0.06 -0.04 1.64 -0.16 2ysbA4 LEU 10 HB3 -0.42 0.10 -0.12 -0.04 1.64 1.16 2ysbA4 LEU 10 HG -0.34 -0.14 -0.03 -0.04 1.64 1.08 2ysbA4 LEU 10 HD13 -0.31 -0.02 -0.12 -0.04 0.93 0.45 2ysbA4 LEU 10 HD23 -0.14 0.06 -0.00 -0.04 0.89 0.77 2ysbA4 PRO 11 HA 0.01 0.10 0.45 -0.51 4.44 4.49 2ysbA4 PRO 11 HB2 -0.02 0.05 0.15 -0.04 2.28 2.41 2ysbA4 PRO 11 HB3 -0.02 0.02 0.13 -0.04 2.02 2.11 2ysbA4 PRO 11 HG2 -0.06 0.00 0.08 -0.04 2.03 2.02 2ysbA4 PRO 11 HG3 -0.04 0.03 0.08 -0.04 2.03 2.06 2ysbA4 PRO 11 HD2 -0.13 0.02 0.12 -0.04 3.68 3.66 2ysbA4 PRO 11 HD3 -0.07 0.17 0.16 -0.04 3.65 3.87 2ysbA4 LEU 12 H 0.07 0.36 0.25 -0.55 8.37 8.52 2ysbA4 LEU 12 HA -0.14 -0.06 0.26 -0.75 4.35 3.65 2ysbA4 LEU 12 HB2 0.04 0.00 0.08 -0.04 1.64 1.72 2ysbA4 LEU 12 HB3 -0.02 0.03 -0.01 -0.04 1.64 1.59 2ysbA4 LEU 12 HG 0.16 0.16 0.03 -0.04 1.64 1.94 2ysbA4 LEU 12 HD13 0.14 -0.00 -0.06 -0.04 0.93 0.96 2ysbA4 LEU 12 HD23 -0.87 -0.03 -0.02 -0.04 0.89 -0.08 2ysbA4 PRO 13 HA -0.07 0.16 0.44 -0.51 4.44 4.46 2ysbA4 PRO 13 HB2 -0.06 0.07 -0.03 -0.04 2.28 2.22 2ysbA4 PRO 13 HB3 -0.18 0.05 0.09 -0.04 2.02 1.93 2ysbA4 PRO 13 HG2 -0.86 -0.06 -0.05 -0.04 2.03 1.02 2ysbA4 PRO 13 HG3 -0.82 0.04 -0.01 -0.04 2.03 1.21 2ysbA4 PRO 13 HD2 -0.67 -0.01 0.16 -0.04 3.68 3.13 2ysbA4 PRO 13 HD3 -0.47 0.13 0.11 -0.04 3.65 3.38 2ysbA4 PRO 14 HA 0.07 0.07 0.49 -0.51 4.44 4.56 2ysbA4 PRO 14 HB2 0.05 0.02 0.09 -0.04 2.28 2.40 2ysbA4 PRO 14 HB3 0.03 0.05 0.13 -0.04 2.02 2.19 2ysbA4 PRO 14 HG2 0.04 0.01 0.18 -0.04 2.03 2.22 2ysbA4 PRO 14 HG3 0.02 0.05 0.12 -0.04 2.03 2.17 2ysbA4 PRO 14 HD2 -0.00 0.07 0.21 -0.04 3.68 3.92 2ysbA4 PRO 14 HD3 -0.00 0.18 0.20 -0.04 3.65 3.99 2ysbA4 GLY 15 H 0.14 0.28 0.28 -0.55 8.43 8.58 2ysbA4 GLY 15 HA2 0.11 0.02 0.33 -0.51 4.01 3.96 2ysbA4 GLY 15 HA3 0.16 0.16 0.89 -0.51 4.01 4.70 2ysbA4 TRP 16 H 0.37 0.38 0.04 -0.55 7.97 8.22 2ysbA4 TRP 16 HA -0.05 0.23 0.98 -0.75 4.62 5.03 2ysbA4 TRP 16 HB2 -0.09 0.14 0.06 -0.04 3.23 3.30 2ysbA4 TRP 16 HB3 -0.12 -0.06 0.01 -0.04 3.23 3.03 2ysbA4 TRP 16 HD1 -0.06 -0.00 -0.33 -0.04 7.22 6.78 2ysbA4 TRP 16 HE1 -0.10 0.02 -0.09 -0.04 10.20 9.99 2ysbA4 TRP 16 HE3 -0.18 -0.05 -0.17 -0.04 7.59 7.16 2ysbA4 TRP 16 HZ2 -0.30 0.02 -0.06 -0.04 7.44 7.05 2ysbA4 TRP 16 HZ3 -0.22 0.06 -0.11 -0.04 7.13 6.82 2ysbA4 TRP 16 HH2 -1.40 0.03 -0.11 -0.04 7.19 5.67 2ysbA4 SER 17 H 0.01 0.51 0.33 -0.55 8.46 8.77 2ysbA4 SER 17 HA 0.08 0.10 0.74 -0.75 4.49 4.66 2ysbA4 SER 17 HB2 0.06 0.05 0.06 -0.04 3.95 4.07 2ysbA4 SER 17 HB3 0.17 0.05 -0.27 -0.04 3.93 3.84 2ysbA4 VAL 18 H -0.02 0.17 0.17 -0.55 8.24 8.02 2ysbA4 VAL 18 HA -0.36 0.23 0.95 -0.75 4.13 4.19 2ysbA4 VAL 18 HB 0.10 -0.05 0.03 -0.04 2.12 2.16 2ysbA4 VAL 18 HG13 -0.27 0.00 -0.01 -0.04 0.97 0.66 2ysbA4 VAL 18 HG23 -0.81 0.05 -0.15 -0.04 0.95 -0.00 2ysbA4 ASP 19 H -0.92 0.62 0.38 -0.55 8.40 7.94 2ysbA4 ASP 19 HA -0.25 0.10 0.69 -0.75 4.63 4.42 2ysbA4 ASP 19 HB2 -0.32 0.03 -0.31 -0.04 2.71 2.07 2ysbA4 ASP 19 HB3 -0.42 -0.04 -0.07 -0.04 2.70 2.13 2ysbA4 TRP 20 H 0.38 0.17 0.14 -0.55 7.97 8.11 2ysbA4 TRP 20 HA 0.15 0.36 0.94 -0.75 4.62 5.32 2ysbA4 TRP 20 HB2 0.05 -0.02 0.10 -0.04 3.23 3.32 2ysbA4 TRP 20 HB3 0.07 0.08 -0.10 -0.04 3.23 3.24 2ysbA4 TRP 20 HD1 0.06 0.03 -0.43 -0.04 7.22 6.84 2ysbA4 TRP 20 HE1 0.04 0.02 -0.08 -0.04 10.20 10.14 2ysbA4 TRP 20 HE3 0.01 -0.02 0.03 -0.04 7.59 7.57 2ysbA4 TRP 20 HZ2 0.04 0.02 -0.05 -0.04 7.44 7.42 2ysbA4 TRP 20 HZ3 0.02 0.03 -0.03 -0.04 7.13 7.11 2ysbA4 TRP 20 HH2 0.04 0.02 -0.04 -0.04 7.19 7.17 2ysbA4 THR 21 H 0.34 0.51 0.31 -0.55 8.28 8.89 2ysbA4 THR 21 HA 0.19 0.16 0.53 -0.75 4.39 4.51 2ysbA4 THR 21 HB 0.07 -0.06 0.16 -0.04 4.32 4.45 2ysbA4 THR 21 HG23 -0.01 0.04 -0.00 -0.04 1.22 1.21 2ysbA4 MET 22 H 0.09 0.14 0.15 -0.55 8.47 8.30 2ysbA4 MET 22 HA 0.08 0.13 0.34 -0.75 4.52 4.32 2ysbA4 MET 22 HB2 0.05 0.00 0.18 -0.04 2.15 2.34 2ysbA4 MET 22 HB3 0.05 -0.04 0.09 -0.04 2.03 2.08 2ysbA4 MET 22 HG2 0.03 -0.00 0.01 -0.04 2.63 2.63 2ysbA4 MET 22 HG3 0.04 0.05 -0.03 -0.04 2.56 2.58 2ysbA4 MET 22 HE3 0.04 -0.00 0.03 -0.04 2.10 2.13 2ysbA4 ARG 23 H 0.07 0.01 -0.12 -0.55 8.46 7.88 2ysbA4 ARG 23 HA 0.04 0.07 0.33 -0.75 4.34 4.03 2ysbA4 ARG 23 HB2 0.05 -0.04 0.09 -0.04 1.90 1.95 2ysbA4 ARG 23 HB3 0.06 -0.06 -0.06 -0.04 1.80 1.70 2ysbA4 ARG 23 HG2 0.01 -0.01 -0.04 -0.04 1.67 1.59 2ysbA4 ARG 23 HG3 0.02 0.07 -0.00 -0.04 1.67 1.72 2ysbA4 ARG 23 HD2 0.02 -0.01 0.03 -0.04 3.22 3.22 2ysbA4 ARG 23 HD3 0.01 -0.01 0.01 -0.04 3.22 3.18 2ysbA4 GLY 24 H 0.14 -0.12 -0.44 -0.55 8.43 7.46 2ysbA4 GLY 24 HA2 0.18 0.12 0.19 -0.51 4.01 3.99 2ysbA4 GLY 24 HA3 0.10 0.21 0.93 -0.51 4.01 4.73 2ysbA4 ARG 25 H 0.22 -0.10 0.11 -0.55 8.46 8.13 2ysbA4 ARG 25 HA 0.19 0.24 0.90 -0.75 4.34 4.91 2ysbA4 ARG 25 HB2 0.22 -0.11 0.08 -0.04 1.90 2.05 2ysbA4 ARG 25 HB3 0.27 0.09 -0.06 -0.04 1.80 2.06 2ysbA4 ARG 25 HG2 -0.08 0.06 -0.02 -0.04 1.67 1.59 2ysbA4 ARG 25 HG3 0.03 0.01 -0.26 -0.04 1.67 1.40 2ysbA4 ARG 25 HD2 -0.02 -0.08 -0.05 -0.04 3.22 3.03 2ysbA4 ARG 25 HD3 -0.39 0.01 -0.04 -0.04 3.22 2.76 2ysbA4 LYS 26 H 0.16 0.19 0.17 -0.55 8.42 8.38 2ysbA4 LYS 26 HA -0.52 0.18 0.79 -0.75 4.32 4.02 2ysbA4 LYS 26 HB2 -0.05 0.03 0.01 -0.04 1.87 1.82 2ysbA4 LYS 26 HB3 -0.06 -0.00 0.17 -0.04 1.79 1.86 2ysbA4 LYS 26 HG2 -0.79 0.02 -0.30 -0.04 1.46 0.35 2ysbA4 LYS 26 HG3 -1.39 -0.01 -0.11 -0.04 1.46 -0.08 2ysbA4 LYS 26 HD2 0.11 0.04 -0.01 -0.04 1.69 1.79 2ysbA4 LYS 26 HD3 -0.08 -0.05 -0.06 -0.04 1.68 1.45 2ysbA4 LYS 26 HE2 -0.33 -0.02 -0.09 -0.04 2.99 2.51 2ysbA4 LYS 26 HE3 0.18 0.05 -0.04 -0.04 2.99 3.13 2ysbA4 TYR 27 H -0.35 0.59 0.35 -0.55 8.29 8.33 2ysbA4 TYR 27 HA -0.33 0.29 0.99 -0.75 4.56 4.75 2ysbA4 TYR 27 HB2 -0.56 -0.02 -0.07 -0.04 3.06 2.36 2ysbA4 TYR 27 HB3 -0.25 -0.05 -0.16 -0.04 2.98 2.48 2ysbA4 TYR 27 HD2 -0.21 0.03 -0.06 -0.04 7.15 6.87 2ysbA4 TYR 27 HE2 -0.11 -0.04 -0.25 -0.04 6.85 6.40 2ysbA4 TYR 28 H -0.12 0.60 0.22 -0.55 8.29 8.44 2ysbA4 TYR 28 HA -0.20 0.12 0.84 -0.75 4.56 4.56 2ysbA4 TYR 28 HB2 0.36 0.04 0.07 -0.04 3.06 3.48 2ysbA4 TYR 28 HB3 0.28 -0.03 -0.04 -0.04 2.98 3.15 2ysbA4 TYR 28 HD2 0.02 0.18 -0.21 -0.04 7.15 7.10 2ysbA4 TYR 28 HE2 0.09 -0.07 -0.25 -0.04 6.85 6.58 2ysbA4 ILE 29 H -0.15 0.68 0.30 -0.55 8.25 8.54 2ysbA4 ILE 29 HA -0.29 0.13 0.95 -0.75 4.18 4.22 2ysbA4 ILE 29 HB -0.38 0.03 0.15 -0.04 1.89 1.65 2ysbA4 ILE 29 HG12 0.03 -0.04 -0.12 -0.04 1.49 1.32 2ysbA4 ILE 29 HG13 -0.37 -0.04 -0.20 -0.04 1.21 0.55 2ysbA4 ILE 29 HG23 -0.41 -0.01 -0.19 -0.04 0.93 0.28 2ysbA4 ILE 29 HD13 -0.19 -0.01 -0.08 -0.04 0.88 0.56 2ysbA4 ASP 30 H -0.60 0.65 0.27 -0.55 8.40 8.17 2ysbA4 ASP 30 HA -1.50 0.16 0.97 -0.75 4.63 3.50 2ysbA4 ASP 30 HB2 -1.64 0.15 0.06 -0.04 2.71 1.23 2ysbA4 ASP 30 HB3 -0.56 -0.26 0.27 -0.04 2.70 2.12 2ysbA4 HIS 31 H -0.42 0.58 0.22 -0.55 8.41 8.25 2ysbA4 HIS 31 HA -0.16 0.10 0.57 -0.75 4.63 4.40 2ysbA4 HIS 31 HB2 -0.10 0.19 0.20 -0.04 3.26 3.51 2ysbA4 HIS 31 HB3 -0.08 -0.01 0.10 -0.04 3.20 3.17 2ysbA4 HIS 31 HD2 -0.07 0.20 -0.09 -0.04 6.97 6.96 2ysbA4 HIS 31 HE1 -0.06 -0.01 -0.06 -0.04 7.75 7.57 2ysbA4 ASN 32 H -0.16 0.03 -0.12 -0.55 8.53 7.73 2ysbA4 ASN 32 HA 0.01 0.16 0.52 -0.75 4.76 4.69 2ysbA4 ASN 32 HB2 0.04 -0.04 -0.01 -0.04 2.88 2.84 2ysbA4 ASN 32 HB3 0.05 0.06 0.05 -0.04 2.79 2.91 2ysbA4 ASN 32 HD21 0.18 -0.06 -0.06 -0.04 7.03 7.05 2ysbA4 ASN 32 HD22 0.33 0.02 -0.17 -0.04 7.74 7.88 2ysbA4 THR 33 H -0.15 -0.08 -0.21 -0.55 8.28 7.28 2ysbA4 THR 33 HA -0.02 0.25 0.82 -0.75 4.39 4.68 2ysbA4 THR 33 HB -0.00 0.04 0.01 -0.04 4.32 4.33 2ysbA4 THR 33 HG23 0.05 -0.01 -0.15 -0.04 1.22 1.07 2ysbA4 ASN 34 H -0.18 0.04 -0.15 -0.55 8.53 7.70 2ysbA4 ASN 34 HA -0.16 0.08 0.39 -0.75 4.76 4.32 2ysbA4 ASN 34 HB2 -0.06 0.19 0.35 -0.04 2.88 3.31 2ysbA4 ASN 34 HB3 -0.07 -0.08 0.16 -0.04 2.79 2.77 2ysbA4 ASN 34 HD21 -0.03 -0.00 -0.09 -0.04 7.03 6.86 2ysbA4 ASN 34 HD22 -0.02 -0.00 -0.14 -0.04 7.74 7.53 2ysbA4 THR 35 H -0.26 0.20 0.20 -0.55 8.28 7.87 2ysbA4 THR 35 HA -0.17 0.17 0.80 -0.75 4.39 4.44 2ysbA4 THR 35 HB -0.21 0.07 0.03 -0.04 4.32 4.16 2ysbA4 THR 35 HG23 -0.08 0.04 -0.22 -0.04 1.22 0.93 2ysbA4 THR 36 H -0.25 0.17 0.18 -0.55 8.28 7.83 2ysbA4 THR 36 HA -0.11 0.29 1.09 -0.75 4.39 4.90 2ysbA4 THR 36 HB -0.28 -0.01 -0.03 -0.04 4.32 3.96 2ysbA4 THR 36 HG23 -0.07 -0.01 -0.15 -0.04 1.22 0.95 2ysbA4 HIS 37 H 0.10 0.64 0.28 -0.55 8.41 8.89 2ysbA4 HIS 37 HA -0.04 0.07 0.81 -0.75 4.63 4.70 2ysbA4 HIS 37 HB2 0.41 0.04 0.06 -0.04 3.26 3.74 2ysbA4 HIS 37 HB3 0.21 -0.02 0.03 -0.04 3.20 3.38 2ysbA4 HIS 37 HD2 0.16 -0.01 -0.05 -0.04 6.97 7.02 2ysbA4 HIS 37 HE1 -0.09 -0.06 -0.22 -0.04 7.75 7.33 2ysbA4 TRP 38 H 0.09 0.16 0.15 -0.55 7.97 7.82 2ysbA4 TRP 38 HA 0.08 0.07 0.51 -0.75 4.62 4.52 2ysbA4 TRP 38 HB2 0.08 -0.03 0.15 -0.04 3.23 3.39 2ysbA4 TRP 38 HB3 0.07 0.03 0.04 -0.04 3.23 3.33 2ysbA4 TRP 38 HD1 0.02 0.02 0.04 -0.04 7.22 7.26 2ysbA4 TRP 38 HE1 -0.02 0.02 -0.01 -0.04 10.20 10.15 2ysbA4 TRP 38 HE3 0.02 0.15 0.01 -0.04 7.59 7.72 2ysbA4 TRP 38 HZ2 -0.07 0.01 -0.03 -0.04 7.44 7.31 2ysbA4 TRP 38 HZ3 -0.01 -0.04 -0.21 -0.04 7.13 6.83 2ysbA4 TRP 38 HH2 -0.11 -0.03 -0.05 -0.04 7.19 6.95 2ysbA4 SER 39 H 0.39 0.01 -0.10 -0.55 8.46 8.21 2ysbA4 SER 39 HA 0.42 0.17 0.82 -0.75 4.49 5.14 2ysbA4 SER 39 HB2 0.21 0.04 -0.00 -0.04 3.95 4.16 2ysbA4 SER 39 HB3 0.18 -0.04 0.10 -0.04 3.93 4.13 2ysbA4 HIS 40 H 0.25 0.05 0.15 -0.55 8.41 8.32 2ysbA4 HIS 40 HA -0.97 0.18 0.42 -0.75 4.63 3.49 2ysbA4 HIS 40 HB2 -0.18 -0.00 0.17 -0.04 3.26 3.21 2ysbA4 HIS 40 HB3 -0.21 -0.17 0.08 -0.04 3.20 2.86 2ysbA4 HIS 40 HD2 -0.44 0.00 -0.02 -0.04 6.97 6.46 2ysbA4 HIS 40 HE1 -0.31 0.13 -0.33 -0.04 7.75 7.19 2ysbA4 PRO 41 HA -0.33 0.13 0.39 -0.51 4.44 4.12 2ysbA4 PRO 41 HB2 -1.00 0.08 -0.05 -0.04 2.28 1.27 2ysbA4 PRO 41 HB3 -1.52 0.03 0.05 -0.04 2.02 0.55 2ysbA4 PRO 41 HG2 -1.23 0.04 0.03 -0.04 2.03 0.83 2ysbA4 PRO 41 HG3 -2.80 0.04 0.02 -0.04 2.03 -0.75 2ysbA4 PRO 41 HD2 -2.18 0.03 0.19 -0.04 3.68 1.68 2ysbA4 PRO 41 HD3 -1.03 0.22 0.17 -0.04 3.65 2.97 2ysbA4 LEU 42 H -0.02 -0.01 -0.23 -0.55 8.37 7.56 2ysbA4 LEU 42 HA -0.13 0.22 0.53 -0.75 4.35 4.21 2ysbA4 LEU 42 HB2 -0.02 -0.10 -0.09 -0.04 1.64 1.39 2ysbA4 LEU 42 HB3 -0.09 0.07 -0.06 -0.04 1.64 1.53 2ysbA4 LEU 42 HG -0.17 -0.12 -0.10 -0.04 1.64 1.22 2ysbA4 LEU 42 HD13 -0.06 0.02 -0.23 -0.04 0.93 0.62 2ysbA4 LEU 42 HD23 -0.22 0.03 -0.13 -0.04 0.89 0.53 2ysbA4 GLU 43 H 0.03 -0.15 -0.34 -0.55 8.60 7.59 2ysbA4 GLU 43 HA -0.06 0.09 0.31 -0.75 4.29 3.88 2ysbA4 GLU 43 HB2 0.03 0.01 0.13 -0.04 2.09 2.22 2ysbA4 GLU 43 HB3 0.01 0.03 -0.04 -0.04 1.99 1.95 2ysbA4 GLU 43 HG2 -0.16 -0.04 0.02 -0.04 2.34 2.13 2ysbA4 GLU 43 HG3 0.00 -0.13 0.08 -0.04 2.34 2.25 2ysbA4 SER 44 H -0.01 0.20 -0.19 -0.55 8.46 7.92 2ysbA4 SER 44 HA 0.01 -0.01 0.41 -0.75 4.49 4.15 2ysbA4 SER 44 HB2 0.03 -0.03 -0.02 -0.04 3.95 3.89 2ysbA4 SER 44 HB3 0.05 -0.08 0.04 -0.04 3.93 3.90 2ysbA4 GLY 45 H -0.00 0.14 0.17 -0.55 8.43 8.20 2ysbA4 GLY 45 HA2 -0.01 -0.01 0.36 -0.51 4.01 3.85 2ysbA4 GLY 45 HA3 -0.02 0.15 0.43 -0.51 4.01 4.06 2ysbA4 PRO 46 HA -0.00 0.07 0.42 -0.51 4.44 4.42 2ysbA4 PRO 46 HB2 -0.00 0.01 0.08 -0.04 2.28 2.33 2ysbA4 PRO 46 HB3 0.00 -0.00 0.12 -0.04 2.02 2.09 2ysbA4 PRO 46 HG2 -0.01 0.04 -0.01 -0.04 2.03 2.01 2ysbA4 PRO 46 HG3 -0.00 0.02 0.06 -0.04 2.03 2.06 2ysbA4 PRO 46 HD2 -0.01 0.15 0.20 -0.04 3.68 3.97 2ysbA4 PRO 46 HD3 0.00 0.10 0.14 -0.04 3.65 3.85 2ysbA4 SER 47 H -0.01 -0.01 -0.85 -0.55 8.46 7.05 2ysbA4 SER 47 HA -0.01 0.02 0.44 -0.75 4.49 4.18 2ysbA4 SER 47 HB2 -0.02 -0.03 0.00 -0.04 3.95 3.86 2ysbA4 SER 47 HB3 -0.02 -0.05 -0.00 -0.04 3.93 3.82 2ysbA4 SER 48 H -0.01 0.06 0.10 -0.55 8.46 8.06 2ysbA4 SER 48 HA -0.01 0.01 0.41 -0.75 4.49 4.14 2ysbA4 SER 48 HB2 -0.01 -0.01 0.13 -0.04 3.95 4.03 2ysbA4 SER 48 HB3 -0.01 -0.01 0.19 -0.04 3.93 4.05 2ysbA4 GLY 49 H -0.01 0.13 0.18 -0.55 8.43 8.18 2ysbA4 GLY 49 HA2 -0.02 -0.02 0.15 -0.51 4.01 3.61 2ysbA4 GLY 49 HA3 -0.02 0.22 0.67 -0.51 4.01 4.36