============================================================================= 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 5.638 -2.232 4.132 -99.200 -91.000 TRP6 16 1.020 5.422 -0.623 2.420 -99.200 -91.000 TRP 20 1.040 -9.271 2.071 1.595 -99.200 -91.000 TRP6 20 1.020 -8.965 0.027 2.734 -99.200 -91.000 TYR 27 0.840 -2.675 6.110 4.224 -99.200 -91.000 TYR 28 0.840 -0.810 -0.257 -0.603 -99.200 -91.000 HIS 31 0.900 3.393 0.987 11.165 -99.200 -91.000 HIS 37 0.900 6.346 3.253 0.460 -99.200 -91.000 TRP 38 1.040 0.172 8.690 -2.940 -99.200 -91.000 TRP6 38 1.020 -1.781 8.902 -1.633 -99.200 -91.000 HIS 40 0.900 0.965 -4.544 -2.216 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ysbA8 GLY 1 HA2 -0.00 -0.02 0.14 -0.51 4.01 3.61 2ysbA8 GLY 1 HA3 -0.00 -0.07 0.20 -0.51 4.01 3.63 2ysbA8 SER 2 H -0.00 0.22 0.06 -0.55 8.46 8.20 2ysbA8 SER 2 HA -0.00 0.10 0.72 -0.75 4.49 4.55 2ysbA8 SER 2 HB2 0.00 0.01 -0.01 -0.04 3.95 3.92 2ysbA8 SER 2 HB3 0.00 -0.13 -0.00 -0.04 3.93 3.76 2ysbA8 SER 3 H 0.00 0.13 0.10 -0.55 8.46 8.14 2ysbA8 SER 3 HA 0.01 0.15 0.53 -0.75 4.49 4.42 2ysbA8 SER 3 HB2 0.01 0.06 0.01 -0.04 3.95 3.99 2ysbA8 SER 3 HB3 0.00 0.02 0.07 -0.04 3.93 3.99 2ysbA8 GLY 4 H 0.01 -0.03 -0.07 -0.55 8.43 7.79 2ysbA8 GLY 4 HA2 0.01 0.03 0.22 -0.51 4.01 3.76 2ysbA8 GLY 4 HA3 0.02 0.20 0.64 -0.51 4.01 4.36 2ysbA8 SER 5 H 0.01 0.10 0.08 -0.55 8.46 8.11 2ysbA8 SER 5 HA 0.03 0.00 0.40 -0.75 4.49 4.17 2ysbA8 SER 5 HB2 0.02 0.04 0.04 -0.04 3.95 4.01 2ysbA8 SER 5 HB3 0.02 -0.01 0.15 -0.04 3.93 4.04 2ysbA8 SER 6 H 0.05 0.20 0.30 -0.55 8.46 8.46 2ysbA8 SER 6 HA 0.04 0.02 0.50 -0.75 4.49 4.29 2ysbA8 SER 6 HB2 0.03 0.16 -0.31 -0.04 3.95 3.78 2ysbA8 SER 6 HB3 0.04 0.01 -0.03 -0.04 3.93 3.91 2ysbA8 GLY 7 H 0.05 0.19 0.05 -0.55 8.43 8.18 2ysbA8 GLY 7 HA2 0.11 0.23 0.97 -0.51 4.01 4.81 2ysbA8 GLY 7 HA3 0.11 0.04 0.35 -0.51 4.01 4.00 2ysbA8 GLU 8 H 0.07 0.26 -0.05 -0.55 8.60 8.33 2ysbA8 GLU 8 HA 0.01 0.13 0.65 -0.75 4.29 4.32 2ysbA8 GLU 8 HB2 -0.01 0.03 0.17 -0.04 2.09 2.24 2ysbA8 GLU 8 HB3 -0.11 -0.05 0.10 -0.04 1.99 1.89 2ysbA8 GLU 8 HG2 -0.03 0.03 -0.01 -0.04 2.34 2.29 2ysbA8 GLU 8 HG3 -0.00 -0.01 -0.07 -0.04 2.34 2.21 2ysbA8 ASP 9 H 0.05 0.31 0.13 -0.55 8.40 8.34 2ysbA8 ASP 9 HA 0.15 0.10 0.47 -0.75 4.63 4.60 2ysbA8 ASP 9 HB2 0.14 0.01 0.09 -0.04 2.71 2.90 2ysbA8 ASP 9 HB3 0.08 -0.01 0.16 -0.04 2.70 2.89 2ysbA8 LEU 10 H -0.22 0.43 -0.71 -0.55 8.37 7.32 2ysbA8 LEU 10 HA -0.13 0.04 0.23 -0.75 4.35 3.73 2ysbA8 LEU 10 HB2 -1.46 -0.04 0.00 -0.04 1.64 0.10 2ysbA8 LEU 10 HB3 -0.37 0.08 -0.09 -0.04 1.64 1.22 2ysbA8 LEU 10 HG -0.33 -0.03 -0.03 -0.04 1.64 1.22 2ysbA8 LEU 10 HD13 -0.30 -0.01 -0.09 -0.04 0.93 0.49 2ysbA8 LEU 10 HD23 -0.13 0.01 -0.03 -0.04 0.89 0.69 2ysbA8 PRO 11 HA 0.02 0.09 0.47 -0.51 4.44 4.51 2ysbA8 PRO 11 HB2 -0.02 0.07 0.13 -0.04 2.28 2.42 2ysbA8 PRO 11 HB3 -0.01 0.01 0.12 -0.04 2.02 2.10 2ysbA8 PRO 11 HG2 -0.05 0.02 0.10 -0.04 2.03 2.06 2ysbA8 PRO 11 HG3 -0.04 0.02 0.08 -0.04 2.03 2.06 2ysbA8 PRO 11 HD2 -0.11 0.04 0.13 -0.04 3.68 3.69 2ysbA8 PRO 11 HD3 -0.05 0.12 0.14 -0.04 3.65 3.81 2ysbA8 LEU 12 H 0.07 0.30 0.27 -0.55 8.37 8.46 2ysbA8 LEU 12 HA -0.17 -0.04 0.28 -0.75 4.35 3.67 2ysbA8 LEU 12 HB2 0.04 -0.02 0.09 -0.04 1.64 1.71 2ysbA8 LEU 12 HB3 -0.02 0.03 -0.01 -0.04 1.64 1.61 2ysbA8 LEU 12 HG 0.08 0.15 0.05 -0.04 1.64 1.87 2ysbA8 LEU 12 HD13 0.15 -0.00 -0.05 -0.04 0.93 0.98 2ysbA8 LEU 12 HD23 -0.81 -0.02 -0.00 -0.04 0.89 0.02 2ysbA8 PRO 13 HA -0.07 0.15 0.44 -0.51 4.44 4.44 2ysbA8 PRO 13 HB2 -0.09 0.08 -0.01 -0.04 2.28 2.21 2ysbA8 PRO 13 HB3 -0.21 0.04 0.10 -0.04 2.02 1.91 2ysbA8 PRO 13 HG2 -0.94 -0.06 -0.05 -0.04 2.03 0.94 2ysbA8 PRO 13 HG3 -0.92 0.05 -0.00 -0.04 2.03 1.12 2ysbA8 PRO 13 HD2 -0.63 0.01 0.17 -0.04 3.68 3.19 2ysbA8 PRO 13 HD3 -0.49 0.13 0.12 -0.04 3.65 3.37 2ysbA8 PRO 14 HA 0.07 0.07 0.50 -0.51 4.44 4.56 2ysbA8 PRO 14 HB2 0.05 0.03 0.08 -0.04 2.28 2.39 2ysbA8 PRO 14 HB3 0.03 0.04 0.13 -0.04 2.02 2.18 2ysbA8 PRO 14 HG2 0.04 0.02 0.18 -0.04 2.03 2.23 2ysbA8 PRO 14 HG3 0.02 0.05 0.12 -0.04 2.03 2.17 2ysbA8 PRO 14 HD2 -0.01 0.08 0.21 -0.04 3.68 3.92 2ysbA8 PRO 14 HD3 -0.01 0.17 0.20 -0.04 3.65 3.98 2ysbA8 GLY 15 H 0.13 0.28 0.26 -0.55 8.43 8.55 2ysbA8 GLY 15 HA2 0.10 0.02 0.34 -0.51 4.01 3.96 2ysbA8 GLY 15 HA3 0.15 0.16 0.90 -0.51 4.01 4.71 2ysbA8 TRP 16 H 0.37 0.38 -0.03 -0.55 7.97 8.14 2ysbA8 TRP 16 HA -0.05 0.22 0.94 -0.75 4.62 4.97 2ysbA8 TRP 16 HB2 -0.10 0.13 0.06 -0.04 3.23 3.28 2ysbA8 TRP 16 HB3 -0.13 -0.04 0.02 -0.04 3.23 3.04 2ysbA8 TRP 16 HD1 -0.06 -0.01 -0.33 -0.04 7.22 6.78 2ysbA8 TRP 16 HE1 -0.11 0.01 -0.08 -0.04 10.20 9.98 2ysbA8 TRP 16 HE3 -0.20 -0.05 -0.15 -0.04 7.59 7.15 2ysbA8 TRP 16 HZ2 -0.32 0.01 -0.07 -0.04 7.44 7.03 2ysbA8 TRP 16 HZ3 -0.33 0.08 -0.09 -0.04 7.13 6.74 2ysbA8 TRP 16 HH2 -1.83 0.04 -0.11 -0.04 7.19 5.25 2ysbA8 SER 17 H 0.01 0.50 0.32 -0.55 8.46 8.74 2ysbA8 SER 17 HA 0.07 0.10 0.74 -0.75 4.49 4.65 2ysbA8 SER 17 HB2 0.05 0.04 0.06 -0.04 3.95 4.07 2ysbA8 SER 17 HB3 0.16 0.04 -0.28 -0.04 3.93 3.80 2ysbA8 VAL 18 H -0.02 0.16 0.18 -0.55 8.24 8.01 2ysbA8 VAL 18 HA -0.39 0.25 0.95 -0.75 4.13 4.19 2ysbA8 VAL 18 HB 0.08 -0.03 0.03 -0.04 2.12 2.16 2ysbA8 VAL 18 HG13 -0.27 -0.00 -0.01 -0.04 0.97 0.65 2ysbA8 VAL 18 HG23 -0.86 0.06 -0.17 -0.04 0.95 -0.07 2ysbA8 ASP 19 H -0.92 0.64 0.38 -0.55 8.40 7.95 2ysbA8 ASP 19 HA -0.23 0.10 0.69 -0.75 4.63 4.44 2ysbA8 ASP 19 HB2 -0.31 0.03 -0.31 -0.04 2.71 2.09 2ysbA8 ASP 19 HB3 -0.41 -0.03 -0.07 -0.04 2.70 2.14 2ysbA8 TRP 20 H 0.40 0.17 0.13 -0.55 7.97 8.12 2ysbA8 TRP 20 HA 0.16 0.38 0.95 -0.75 4.62 5.35 2ysbA8 TRP 20 HB2 0.05 -0.03 0.10 -0.04 3.23 3.30 2ysbA8 TRP 20 HB3 0.07 0.08 -0.12 -0.04 3.23 3.22 2ysbA8 TRP 20 HD1 0.06 0.09 -0.44 -0.04 7.22 6.89 2ysbA8 TRP 20 HE1 0.04 0.00 -0.08 -0.04 10.20 10.11 2ysbA8 TRP 20 HE3 0.01 -0.02 0.02 -0.04 7.59 7.56 2ysbA8 TRP 20 HZ2 0.04 0.00 -0.06 -0.04 7.44 7.38 2ysbA8 TRP 20 HZ3 0.01 0.03 -0.04 -0.04 7.13 7.10 2ysbA8 TRP 20 HH2 0.03 0.01 -0.05 -0.04 7.19 7.15 2ysbA8 THR 21 H 0.32 0.49 0.27 -0.55 8.28 8.81 2ysbA8 THR 21 HA 0.18 0.15 0.52 -0.75 4.39 4.48 2ysbA8 THR 21 HB 0.06 -0.05 0.15 -0.04 4.32 4.43 2ysbA8 THR 21 HG23 -0.04 0.03 -0.01 -0.04 1.22 1.16 2ysbA8 MET 22 H 0.08 0.13 0.14 -0.55 8.47 8.28 2ysbA8 MET 22 HA 0.08 0.12 0.32 -0.75 4.52 4.29 2ysbA8 MET 22 HB2 0.05 0.01 0.17 -0.04 2.15 2.34 2ysbA8 MET 22 HB3 0.05 -0.09 0.12 -0.04 2.03 2.07 2ysbA8 MET 22 HG2 0.03 -0.00 -0.00 -0.04 2.63 2.61 2ysbA8 MET 22 HG3 0.04 0.06 -0.07 -0.04 2.56 2.54 2ysbA8 MET 22 HE3 0.03 0.01 0.00 -0.04 2.10 2.11 2ysbA8 ARG 23 H 0.07 0.02 -0.11 -0.55 8.46 7.88 2ysbA8 ARG 23 HA 0.04 0.06 0.33 -0.75 4.34 4.02 2ysbA8 ARG 23 HB2 0.05 -0.03 0.09 -0.04 1.90 1.97 2ysbA8 ARG 23 HB3 0.07 -0.11 -0.01 -0.04 1.80 1.71 2ysbA8 ARG 23 HG2 0.02 0.02 0.04 -0.04 1.67 1.71 2ysbA8 ARG 23 HG3 0.01 -0.01 -0.02 -0.04 1.67 1.62 2ysbA8 ARG 23 HD2 0.02 -0.05 -0.24 -0.04 3.22 2.92 2ysbA8 ARG 23 HD3 0.04 0.08 -0.29 -0.04 3.22 3.02 2ysbA8 GLY 24 H 0.14 -0.15 -0.35 -0.55 8.43 7.52 2ysbA8 GLY 24 HA2 0.19 0.12 0.19 -0.51 4.01 4.00 2ysbA8 GLY 24 HA3 0.11 0.19 0.91 -0.51 4.01 4.71 2ysbA8 ARG 25 H 0.21 -0.14 0.10 -0.55 8.46 8.07 2ysbA8 ARG 25 HA 0.19 0.20 0.78 -0.75 4.34 4.76 2ysbA8 ARG 25 HB2 0.22 -0.12 0.10 -0.04 1.90 2.06 2ysbA8 ARG 25 HB3 0.30 0.10 -0.06 -0.04 1.80 2.10 2ysbA8 ARG 25 HG2 -0.05 0.07 -0.00 -0.04 1.67 1.64 2ysbA8 ARG 25 HG3 0.03 -0.01 -0.16 -0.04 1.67 1.48 2ysbA8 ARG 25 HD2 -0.07 -0.06 -0.03 -0.04 3.22 3.02 2ysbA8 ARG 25 HD3 -0.49 0.02 -0.03 -0.04 3.22 2.68 2ysbA8 LYS 26 H 0.15 0.18 0.17 -0.55 8.42 8.37 2ysbA8 LYS 26 HA -0.57 0.19 0.81 -0.75 4.32 3.99 2ysbA8 LYS 26 HB2 -0.08 0.01 0.01 -0.04 1.87 1.76 2ysbA8 LYS 26 HB3 -0.10 0.01 0.17 -0.04 1.79 1.84 2ysbA8 LYS 26 HG2 -0.86 0.04 -0.28 -0.04 1.46 0.32 2ysbA8 LYS 26 HG3 -1.62 -0.02 -0.13 -0.04 1.46 -0.35 2ysbA8 LYS 26 HD2 0.10 -0.01 -0.05 -0.04 1.69 1.69 2ysbA8 LYS 26 HD3 -0.13 0.01 -0.10 -0.04 1.68 1.42 2ysbA8 LYS 26 HE2 -0.41 -0.02 -0.11 -0.04 2.99 2.41 2ysbA8 LYS 26 HE3 0.25 0.00 -0.08 -0.04 2.99 3.12 2ysbA8 TYR 27 H -0.32 0.59 0.35 -0.55 8.29 8.36 2ysbA8 TYR 27 HA -0.32 0.32 0.99 -0.75 4.56 4.79 2ysbA8 TYR 27 HB2 -0.58 -0.02 -0.09 -0.04 3.06 2.33 2ysbA8 TYR 27 HB3 -0.30 -0.05 -0.16 -0.04 2.98 2.43 2ysbA8 TYR 27 HD2 -0.23 0.04 -0.05 -0.04 7.15 6.86 2ysbA8 TYR 27 HE2 -0.12 -0.05 -0.26 -0.04 6.85 6.39 2ysbA8 TYR 28 H -0.10 0.65 0.23 -0.55 8.29 8.51 2ysbA8 TYR 28 HA -0.22 0.11 0.85 -0.75 4.56 4.54 2ysbA8 TYR 28 HB2 0.32 0.04 0.10 -0.04 3.06 3.49 2ysbA8 TYR 28 HB3 0.27 -0.05 -0.03 -0.04 2.98 3.13 2ysbA8 TYR 28 HD2 0.01 0.17 -0.19 -0.04 7.15 7.10 2ysbA8 TYR 28 HE2 0.08 -0.05 -0.27 -0.04 6.85 6.57 2ysbA8 ILE 29 H -0.18 0.72 0.32 -0.55 8.25 8.56 2ysbA8 ILE 29 HA -0.29 0.11 0.88 -0.75 4.18 4.13 2ysbA8 ILE 29 HB -0.38 0.04 0.15 -0.04 1.89 1.67 2ysbA8 ILE 29 HG12 0.01 -0.04 -0.11 -0.04 1.49 1.30 2ysbA8 ILE 29 HG13 -0.40 -0.04 -0.19 -0.04 1.21 0.54 2ysbA8 ILE 29 HG23 -0.44 -0.01 -0.21 -0.04 0.93 0.22 2ysbA8 ILE 29 HD13 -0.21 -0.01 -0.08 -0.04 0.88 0.55 2ysbA8 ASP 30 H -0.57 0.56 0.21 -0.55 8.40 8.05 2ysbA8 ASP 30 HA -1.54 0.15 0.97 -0.75 4.63 3.46 2ysbA8 ASP 30 HB2 -1.48 0.18 0.08 -0.04 2.71 1.45 2ysbA8 ASP 30 HB3 -0.51 -0.31 0.29 -0.04 2.70 2.13 2ysbA8 HIS 31 H -0.43 0.53 0.19 -0.55 8.41 8.15 2ysbA8 HIS 31 HA -0.16 0.11 0.58 -0.75 4.63 4.40 2ysbA8 HIS 31 HB2 -0.10 0.22 0.22 -0.04 3.26 3.56 2ysbA8 HIS 31 HB3 -0.08 -0.01 0.08 -0.04 3.20 3.15 2ysbA8 HIS 31 HD2 -0.08 0.21 -0.06 -0.04 6.97 7.00 2ysbA8 HIS 31 HE1 -0.06 -0.02 -0.06 -0.04 7.75 7.57 2ysbA8 ASN 32 H -0.16 0.04 -0.09 -0.55 8.53 7.78 2ysbA8 ASN 32 HA 0.01 0.16 0.51 -0.75 4.76 4.68 2ysbA8 ASN 32 HB2 0.05 -0.02 -0.02 -0.04 2.88 2.85 2ysbA8 ASN 32 HB3 0.05 0.05 0.06 -0.04 2.79 2.91 2ysbA8 ASN 32 HD21 0.20 -0.05 -0.05 -0.04 7.03 7.09 2ysbA8 ASN 32 HD22 0.33 0.04 -0.14 -0.04 7.74 7.93 2ysbA8 THR 33 H -0.16 -0.10 -0.27 -0.55 8.28 7.21 2ysbA8 THR 33 HA -0.02 0.25 0.83 -0.75 4.39 4.69 2ysbA8 THR 33 HB -0.00 0.04 -0.00 -0.04 4.32 4.31 2ysbA8 THR 33 HG23 0.06 -0.01 -0.15 -0.04 1.22 1.08 2ysbA8 ASN 34 H -0.18 0.05 -0.15 -0.55 8.53 7.71 2ysbA8 ASN 34 HA -0.15 0.07 0.39 -0.75 4.76 4.32 2ysbA8 ASN 34 HB2 -0.05 -0.00 -0.34 -0.04 2.88 2.44 2ysbA8 ASN 34 HB3 -0.06 0.14 0.37 -0.04 2.79 3.20 2ysbA8 ASN 34 HD21 -0.05 0.03 0.09 -0.04 7.03 7.06 2ysbA8 ASN 34 HD22 -0.04 -0.05 0.04 -0.04 7.74 7.65 2ysbA8 THR 35 H -0.25 0.18 0.19 -0.55 8.28 7.85 2ysbA8 THR 35 HA -0.16 0.16 0.81 -0.75 4.39 4.44 2ysbA8 THR 35 HB -0.22 0.08 -0.01 -0.04 4.32 4.13 2ysbA8 THR 35 HG23 -0.09 0.04 -0.16 -0.04 1.22 0.97 2ysbA8 THR 36 H -0.22 0.16 0.18 -0.55 8.28 7.85 2ysbA8 THR 36 HA -0.09 0.28 1.09 -0.75 4.39 4.91 2ysbA8 THR 36 HB -0.22 0.01 -0.06 -0.04 4.32 4.01 2ysbA8 THR 36 HG23 -0.04 -0.02 -0.16 -0.04 1.22 0.96 2ysbA8 HIS 37 H 0.16 0.75 0.32 -0.55 8.41 9.09 2ysbA8 HIS 37 HA -0.03 0.08 0.88 -0.75 4.63 4.81 2ysbA8 HIS 37 HB2 0.42 0.07 0.08 -0.04 3.26 3.80 2ysbA8 HIS 37 HB3 0.21 -0.01 0.03 -0.04 3.20 3.39 2ysbA8 HIS 37 HD2 0.19 0.02 -0.07 -0.04 6.97 7.06 2ysbA8 HIS 37 HE1 -0.14 -0.06 -0.21 -0.04 7.75 7.28 2ysbA8 TRP 38 H 0.11 0.16 0.15 -0.55 7.97 7.83 2ysbA8 TRP 38 HA 0.09 0.05 0.49 -0.75 4.62 4.50 2ysbA8 TRP 38 HB2 0.08 -0.02 0.15 -0.04 3.23 3.41 2ysbA8 TRP 38 HB3 0.07 0.03 0.04 -0.04 3.23 3.33 2ysbA8 TRP 38 HD1 0.02 0.02 0.04 -0.04 7.22 7.26 2ysbA8 TRP 38 HE1 -0.02 0.01 -0.01 -0.04 10.20 10.14 2ysbA8 TRP 38 HE3 0.02 0.15 0.00 -0.04 7.59 7.71 2ysbA8 TRP 38 HZ2 -0.07 0.01 -0.03 -0.04 7.44 7.31 2ysbA8 TRP 38 HZ3 -0.02 -0.05 -0.20 -0.04 7.13 6.82 2ysbA8 TRP 38 HH2 -0.11 -0.04 -0.05 -0.04 7.19 6.94 2ysbA8 SER 39 H 0.39 -0.01 -0.11 -0.55 8.46 8.19 2ysbA8 SER 39 HA 0.40 0.18 0.81 -0.75 4.49 5.13 2ysbA8 SER 39 HB2 0.21 0.05 -0.01 -0.04 3.95 4.16 2ysbA8 SER 39 HB3 0.18 0.00 0.12 -0.04 3.93 4.19 2ysbA8 HIS 40 H 0.24 0.09 0.15 -0.55 8.41 8.34 2ysbA8 HIS 40 HA -1.01 0.13 0.44 -0.75 4.63 3.44 2ysbA8 HIS 40 HB2 -0.15 0.07 0.19 -0.04 3.26 3.34 2ysbA8 HIS 40 HB3 -0.20 -0.18 0.10 -0.04 3.20 2.88 2ysbA8 HIS 40 HD2 -0.33 0.06 0.05 -0.04 6.97 6.70 2ysbA8 HIS 40 HE1 -0.29 0.09 -0.33 -0.04 7.75 7.17 2ysbA8 PRO 41 HA -0.35 0.14 0.36 -0.51 4.44 4.08 2ysbA8 PRO 41 HB2 -1.12 0.05 -0.06 -0.04 2.28 1.10 2ysbA8 PRO 41 HB3 -1.91 0.03 0.05 -0.04 2.02 0.15 2ysbA8 PRO 41 HG2 -1.16 0.02 0.05 -0.04 2.03 0.89 2ysbA8 PRO 41 HG3 -2.33 0.03 0.04 -0.04 2.03 -0.28 2ysbA8 PRO 41 HD2 -2.18 0.04 0.20 -0.04 3.68 1.71 2ysbA8 PRO 41 HD3 -1.07 0.22 0.18 -0.04 3.65 2.93 2ysbA8 LEU 42 H -0.03 0.03 -0.21 -0.55 8.37 7.61 2ysbA8 LEU 42 HA -0.14 0.18 0.53 -0.75 4.35 4.16 2ysbA8 LEU 42 HB2 -0.03 -0.06 -0.06 -0.04 1.64 1.45 2ysbA8 LEU 42 HB3 -0.09 0.03 -0.01 -0.04 1.64 1.53 2ysbA8 LEU 42 HG -0.16 -0.09 -0.07 -0.04 1.64 1.28 2ysbA8 LEU 42 HD13 -0.04 0.03 -0.21 -0.04 0.93 0.68 2ysbA8 LEU 42 HD23 -0.22 0.02 -0.09 -0.04 0.89 0.57 2ysbA8 GLU 43 H 0.03 -0.08 -0.34 -0.55 8.60 7.66 2ysbA8 GLU 43 HA -0.06 -0.02 0.34 -0.75 4.29 3.80 2ysbA8 GLU 43 HB2 0.03 0.07 0.15 -0.04 2.09 2.30 2ysbA8 GLU 43 HB3 0.01 0.02 0.03 -0.04 1.99 2.01 2ysbA8 GLU 43 HG2 -0.08 0.02 0.02 -0.04 2.34 2.26 2ysbA8 GLU 43 HG3 -0.14 -0.06 0.07 -0.04 2.34 2.16 2ysbA8 SER 44 H -0.03 0.21 0.24 -0.55 8.46 8.33 2ysbA8 SER 44 HA -0.00 -0.01 0.46 -0.75 4.49 4.18 2ysbA8 SER 44 HB2 -0.02 0.15 -0.50 -0.04 3.95 3.54 2ysbA8 SER 44 HB3 -0.02 -0.01 -0.04 -0.04 3.93 3.81 2ysbA8 GLY 45 H -0.00 0.18 0.00 -0.55 8.43 8.07 2ysbA8 GLY 45 HA2 -0.01 0.15 0.75 -0.51 4.01 4.39 2ysbA8 GLY 45 HA3 -0.01 -0.01 0.36 -0.51 4.01 3.84 2ysbA8 PRO 46 HA 0.00 0.05 0.45 -0.51 4.44 4.43 2ysbA8 PRO 46 HB2 0.00 -0.04 -0.13 -0.04 2.28 2.08 2ysbA8 PRO 46 HB3 0.00 0.05 0.06 -0.04 2.02 2.09 2ysbA8 PRO 46 HG2 0.00 0.06 0.02 -0.04 2.03 2.06 2ysbA8 PRO 46 HG3 0.00 0.07 0.03 -0.04 2.03 2.09 2ysbA8 PRO 46 HD2 -0.00 0.07 0.18 -0.04 3.68 3.89 2ysbA8 PRO 46 HD3 -0.00 0.14 0.14 -0.04 3.65 3.89 2ysbA8 SER 47 H 0.00 0.03 0.17 -0.55 8.46 8.11 2ysbA8 SER 47 HA 0.01 0.28 0.92 -0.75 4.49 4.95 2ysbA8 SER 47 HB2 0.01 -0.06 0.12 -0.04 3.95 3.97 2ysbA8 SER 47 HB3 0.01 0.04 0.04 -0.04 3.93 3.97 2ysbA8 SER 48 H 0.00 0.02 0.10 -0.55 8.46 8.03 2ysbA8 SER 48 HA 0.01 0.22 0.62 -0.75 4.49 4.58 2ysbA8 SER 48 HB2 0.00 -0.02 0.12 -0.04 3.95 4.02 2ysbA8 SER 48 HB3 0.00 0.00 0.18 -0.04 3.93 4.08 2ysbA8 GLY 49 H 0.01 0.34 -0.98 -0.55 8.43 7.25 2ysbA8 GLY 49 HA2 0.01 0.11 0.24 -0.51 4.01 3.85 2ysbA8 GLY 49 HA3 0.01 0.07 0.03 -0.51 4.01 3.61