============================================================================= 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 5.613 -2.273 4.160 -99.200 -91.000 TRP6 16 1.020 5.397 -0.634 2.477 -99.200 -91.000 TRP 20 1.040 -9.074 1.946 1.529 -99.200 -91.000 TRP6 20 1.020 -8.675 -0.057 2.712 -99.200 -91.000 TYR 27 0.840 -2.698 6.082 4.327 -99.200 -91.000 TYR 28 0.840 -0.821 -0.163 -0.511 -99.200 -91.000 HIS 31 0.900 3.457 0.832 11.255 -99.200 -91.000 HIS 37 0.900 6.537 3.522 0.143 -99.200 -91.000 TRP 38 1.040 0.017 8.669 -2.874 -99.200 -91.000 TRP6 38 1.020 -1.883 8.847 -1.488 -99.200 -91.000 HIS 40 0.900 0.999 -4.467 -2.027 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ysbA7 GLY 1 HA2 0.00 -0.05 0.13 -0.51 4.01 3.59 2ysbA7 GLY 1 HA3 0.00 -0.02 0.12 -0.51 4.01 3.61 2ysbA7 SER 2 H 0.01 0.07 0.04 -0.55 8.46 8.03 2ysbA7 SER 2 HA 0.01 0.01 0.44 -0.75 4.49 4.19 2ysbA7 SER 2 HB2 0.01 0.04 -0.04 -0.04 3.95 3.92 2ysbA7 SER 2 HB3 0.01 -0.03 0.09 -0.04 3.93 3.96 2ysbA7 SER 3 H 0.00 0.11 0.25 -0.55 8.46 8.28 2ysbA7 SER 3 HA 0.00 0.05 0.50 -0.75 4.49 4.29 2ysbA7 SER 3 HB2 0.00 -0.04 0.16 -0.04 3.95 4.03 2ysbA7 SER 3 HB3 -0.00 -0.04 0.03 -0.04 3.93 3.88 2ysbA7 GLY 4 H 0.00 0.10 0.20 -0.55 8.43 8.19 2ysbA7 GLY 4 HA2 -0.00 -0.02 0.33 -0.51 4.01 3.81 2ysbA7 GLY 4 HA3 0.01 0.17 0.77 -0.51 4.01 4.44 2ysbA7 SER 5 H 0.02 0.21 0.17 -0.55 8.46 8.31 2ysbA7 SER 5 HA 0.04 0.15 0.81 -0.75 4.49 4.73 2ysbA7 SER 5 HB2 0.07 0.05 0.06 -0.04 3.95 4.09 2ysbA7 SER 5 HB3 0.04 0.04 -0.09 -0.04 3.93 3.89 2ysbA7 SER 6 H 0.05 0.12 0.12 -0.55 8.46 8.19 2ysbA7 SER 6 HA 0.06 0.20 0.76 -0.75 4.49 4.75 2ysbA7 SER 6 HB2 0.04 -0.01 0.01 -0.04 3.95 3.95 2ysbA7 SER 6 HB3 0.04 -0.01 0.11 -0.04 3.93 4.03 2ysbA7 GLY 7 H 0.08 0.21 0.16 -0.55 8.43 8.32 2ysbA7 GLY 7 HA2 0.13 0.14 1.01 -0.51 4.01 4.78 2ysbA7 GLY 7 HA3 0.15 0.07 0.35 -0.51 4.01 4.06 2ysbA7 GLU 8 H 0.06 0.15 0.17 -0.55 8.60 8.43 2ysbA7 GLU 8 HA 0.02 0.28 0.84 -0.75 4.29 4.67 2ysbA7 GLU 8 HB2 -0.10 -0.09 0.03 -0.04 2.09 1.89 2ysbA7 GLU 8 HB3 -0.04 0.08 0.11 -0.04 1.99 2.10 2ysbA7 GLU 8 HG2 -0.03 0.06 -0.05 -0.04 2.34 2.29 2ysbA7 GLU 8 HG3 0.01 -0.02 -0.33 -0.04 2.34 1.96 2ysbA7 ASP 9 H 0.10 -0.00 -0.05 -0.55 8.40 7.90 2ysbA7 ASP 9 HA 0.15 -0.00 0.30 -0.75 4.63 4.33 2ysbA7 ASP 9 HB2 0.13 -0.04 -0.15 -0.04 2.71 2.61 2ysbA7 ASP 9 HB3 0.07 0.12 -0.03 -0.04 2.70 2.82 2ysbA7 LEU 10 H -0.20 -0.21 -0.68 -0.55 8.37 6.74 2ysbA7 LEU 10 HA -0.14 0.14 0.27 -0.75 4.35 3.87 2ysbA7 LEU 10 HB2 -1.39 -0.16 -0.06 -0.04 1.64 -0.01 2ysbA7 LEU 10 HB3 -0.41 0.10 -0.11 -0.04 1.64 1.17 2ysbA7 LEU 10 HG -0.32 -0.12 -0.03 -0.04 1.64 1.13 2ysbA7 LEU 10 HD13 -0.31 -0.01 -0.10 -0.04 0.93 0.47 2ysbA7 LEU 10 HD23 -0.13 0.05 0.01 -0.04 0.89 0.78 2ysbA7 PRO 11 HA 0.01 0.10 0.47 -0.51 4.44 4.52 2ysbA7 PRO 11 HB2 -0.02 0.05 0.14 -0.04 2.28 2.42 2ysbA7 PRO 11 HB3 -0.01 0.02 0.13 -0.04 2.02 2.12 2ysbA7 PRO 11 HG2 -0.05 0.00 0.09 -0.04 2.03 2.03 2ysbA7 PRO 11 HG3 -0.04 0.03 0.09 -0.04 2.03 2.07 2ysbA7 PRO 11 HD2 -0.12 0.02 0.13 -0.04 3.68 3.67 2ysbA7 PRO 11 HD3 -0.06 0.16 0.16 -0.04 3.65 3.87 2ysbA7 LEU 12 H 0.07 0.35 0.26 -0.55 8.37 8.51 2ysbA7 LEU 12 HA -0.14 -0.05 0.26 -0.75 4.35 3.66 2ysbA7 LEU 12 HB2 0.05 0.00 0.07 -0.04 1.64 1.72 2ysbA7 LEU 12 HB3 -0.02 0.02 -0.01 -0.04 1.64 1.59 2ysbA7 LEU 12 HG 0.16 0.16 0.01 -0.04 1.64 1.93 2ysbA7 LEU 12 HD13 0.15 -0.01 -0.06 -0.04 0.93 0.96 2ysbA7 LEU 12 HD23 -0.82 -0.03 -0.04 -0.04 0.89 -0.03 2ysbA7 PRO 13 HA -0.06 0.15 0.43 -0.51 4.44 4.45 2ysbA7 PRO 13 HB2 -0.06 0.08 -0.03 -0.04 2.28 2.22 2ysbA7 PRO 13 HB3 -0.19 0.05 0.08 -0.04 2.02 1.92 2ysbA7 PRO 13 HG2 -0.83 -0.06 -0.05 -0.04 2.03 1.04 2ysbA7 PRO 13 HG3 -0.84 0.05 -0.01 -0.04 2.03 1.19 2ysbA7 PRO 13 HD2 -0.65 -0.00 0.16 -0.04 3.68 3.15 2ysbA7 PRO 13 HD3 -0.48 0.13 0.10 -0.04 3.65 3.36 2ysbA7 PRO 14 HA 0.07 0.07 0.49 -0.51 4.44 4.56 2ysbA7 PRO 14 HB2 0.05 0.03 0.10 -0.04 2.28 2.41 2ysbA7 PRO 14 HB3 0.03 0.04 0.13 -0.04 2.02 2.19 2ysbA7 PRO 14 HG2 0.04 0.02 0.18 -0.04 2.03 2.23 2ysbA7 PRO 14 HG3 0.02 0.05 0.12 -0.04 2.03 2.17 2ysbA7 PRO 14 HD2 -0.00 0.07 0.20 -0.04 3.68 3.91 2ysbA7 PRO 14 HD3 -0.00 0.18 0.20 -0.04 3.65 3.98 2ysbA7 GLY 15 H 0.14 0.29 0.28 -0.55 8.43 8.59 2ysbA7 GLY 15 HA2 0.10 0.02 0.34 -0.51 4.01 3.96 2ysbA7 GLY 15 HA3 0.16 0.16 0.88 -0.51 4.01 4.70 2ysbA7 TRP 16 H 0.38 0.38 0.04 -0.55 7.97 8.22 2ysbA7 TRP 16 HA -0.02 0.21 0.96 -0.75 4.62 5.02 2ysbA7 TRP 16 HB2 -0.08 0.13 0.06 -0.04 3.23 3.29 2ysbA7 TRP 16 HB3 -0.11 -0.05 0.03 -0.04 3.23 3.05 2ysbA7 TRP 16 HD1 -0.05 -0.01 -0.32 -0.04 7.22 6.79 2ysbA7 TRP 16 HE1 -0.10 0.02 -0.08 -0.04 10.20 10.00 2ysbA7 TRP 16 HE3 -0.15 -0.05 -0.17 -0.04 7.59 7.18 2ysbA7 TRP 16 HZ2 -0.29 0.02 -0.06 -0.04 7.44 7.08 2ysbA7 TRP 16 HZ3 -0.17 0.07 -0.10 -0.04 7.13 6.88 2ysbA7 TRP 16 HH2 -1.28 0.03 -0.10 -0.04 7.19 5.80 2ysbA7 SER 17 H 0.06 0.46 0.31 -0.55 8.46 8.75 2ysbA7 SER 17 HA 0.10 0.09 0.72 -0.75 4.49 4.65 2ysbA7 SER 17 HB2 0.07 -0.05 0.03 -0.04 3.95 3.97 2ysbA7 SER 17 HB3 0.05 0.06 -0.00 -0.04 3.93 4.00 2ysbA7 VAL 18 H 0.01 0.17 0.18 -0.55 8.24 8.04 2ysbA7 VAL 18 HA -0.33 0.24 0.95 -0.75 4.13 4.24 2ysbA7 VAL 18 HB 0.14 -0.04 0.03 -0.04 2.12 2.22 2ysbA7 VAL 18 HG13 -0.23 -0.00 0.00 -0.04 0.97 0.70 2ysbA7 VAL 18 HG23 -0.81 0.02 -0.12 -0.04 0.95 0.00 2ysbA7 ASP 19 H -0.96 0.66 0.37 -0.55 8.40 7.93 2ysbA7 ASP 19 HA -0.19 0.10 0.71 -0.75 4.63 4.49 2ysbA7 ASP 19 HB2 -0.33 0.03 -0.30 -0.04 2.71 2.07 2ysbA7 ASP 19 HB3 -0.53 -0.04 -0.05 -0.04 2.70 2.04 2ysbA7 TRP 20 H 0.44 0.17 0.14 -0.55 7.97 8.17 2ysbA7 TRP 20 HA 0.14 0.35 0.95 -0.75 4.62 5.31 2ysbA7 TRP 20 HB2 0.05 -0.02 0.10 -0.04 3.23 3.32 2ysbA7 TRP 20 HB3 0.07 0.08 -0.11 -0.04 3.23 3.24 2ysbA7 TRP 20 HD1 0.06 0.08 -0.41 -0.04 7.22 6.90 2ysbA7 TRP 20 HE1 0.04 -0.00 -0.07 -0.04 10.20 10.13 2ysbA7 TRP 20 HE3 0.01 -0.02 0.03 -0.04 7.59 7.57 2ysbA7 TRP 20 HZ2 0.05 -0.02 -0.05 -0.04 7.44 7.39 2ysbA7 TRP 20 HZ3 0.02 0.05 -0.04 -0.04 7.13 7.12 2ysbA7 TRP 20 HH2 0.05 0.02 -0.04 -0.04 7.19 7.17 2ysbA7 THR 21 H 0.34 0.47 0.29 -0.55 8.28 8.83 2ysbA7 THR 21 HA 0.20 0.15 0.52 -0.75 4.39 4.51 2ysbA7 THR 21 HB 0.09 -0.06 0.16 -0.04 4.32 4.47 2ysbA7 THR 21 HG23 0.07 0.04 0.01 -0.04 1.22 1.29 2ysbA7 MET 22 H 0.10 0.13 0.15 -0.55 8.47 8.30 2ysbA7 MET 22 HA 0.08 0.13 0.33 -0.75 4.52 4.31 2ysbA7 MET 22 HB2 0.05 -0.09 0.16 -0.04 2.15 2.23 2ysbA7 MET 22 HB3 0.05 0.07 -0.01 -0.04 2.03 2.09 2ysbA7 MET 22 HG2 0.04 0.02 0.05 -0.04 2.63 2.70 2ysbA7 MET 22 HG3 0.05 0.05 0.06 -0.04 2.56 2.69 2ysbA7 MET 22 HE3 0.08 0.02 0.01 -0.04 2.10 2.17 2ysbA7 ARG 23 H 0.07 -0.00 -0.14 -0.55 8.46 7.84 2ysbA7 ARG 23 HA 0.04 0.08 0.34 -0.75 4.34 4.05 2ysbA7 ARG 23 HB2 0.07 -0.14 0.07 -0.04 1.90 1.86 2ysbA7 ARG 23 HB3 0.04 0.07 -0.07 -0.04 1.80 1.79 2ysbA7 ARG 23 HG2 0.02 0.02 0.01 -0.04 1.67 1.68 2ysbA7 ARG 23 HG3 0.02 0.06 0.04 -0.04 1.67 1.75 2ysbA7 ARG 23 HD2 0.04 -0.09 0.05 -0.04 3.22 3.18 2ysbA7 ARG 23 HD3 0.05 -0.02 0.04 -0.04 3.22 3.24 2ysbA7 GLY 24 H 0.14 -0.17 -0.27 -0.55 8.43 7.59 2ysbA7 GLY 24 HA2 0.18 0.12 0.18 -0.51 4.01 3.98 2ysbA7 GLY 24 HA3 0.10 0.21 0.89 -0.51 4.01 4.69 2ysbA7 ARG 25 H 0.20 -0.16 0.12 -0.55 8.46 8.07 2ysbA7 ARG 25 HA 0.17 0.22 0.82 -0.75 4.34 4.80 2ysbA7 ARG 25 HB2 0.19 -0.12 0.11 -0.04 1.90 2.04 2ysbA7 ARG 25 HB3 0.25 0.09 -0.06 -0.04 1.80 2.03 2ysbA7 ARG 25 HG2 -0.12 0.07 0.00 -0.04 1.67 1.58 2ysbA7 ARG 25 HG3 -0.01 -0.00 -0.16 -0.04 1.67 1.45 2ysbA7 ARG 25 HD2 -0.13 -0.06 -0.03 -0.04 3.22 2.96 2ysbA7 ARG 25 HD3 -0.72 0.01 -0.03 -0.04 3.22 2.45 2ysbA7 LYS 26 H 0.14 0.20 0.17 -0.55 8.42 8.37 2ysbA7 LYS 26 HA -0.61 0.17 0.80 -0.75 4.32 3.92 2ysbA7 LYS 26 HB2 -0.12 0.02 0.00 -0.04 1.87 1.73 2ysbA7 LYS 26 HB3 -0.07 0.02 0.18 -0.04 1.79 1.87 2ysbA7 LYS 26 HG2 -0.88 0.06 -0.33 -0.04 1.46 0.26 2ysbA7 LYS 26 HG3 -1.44 -0.01 -0.11 -0.04 1.46 -0.14 2ysbA7 LYS 26 HD2 0.02 0.02 -0.00 -0.04 1.69 1.69 2ysbA7 LYS 26 HD3 -0.01 -0.03 -0.08 -0.04 1.68 1.51 2ysbA7 LYS 26 HE2 0.26 0.01 -0.03 -0.04 2.99 3.19 2ysbA7 LYS 26 HE3 0.55 0.05 -0.03 -0.04 2.99 3.52 2ysbA7 TYR 27 H -0.39 0.58 0.32 -0.55 8.29 8.25 2ysbA7 TYR 27 HA -0.36 0.30 0.99 -0.75 4.56 4.73 2ysbA7 TYR 27 HB2 -0.63 -0.03 -0.07 -0.04 3.06 2.28 2ysbA7 TYR 27 HB3 -0.33 -0.05 -0.13 -0.04 2.98 2.42 2ysbA7 TYR 27 HD2 -0.21 0.00 -0.07 -0.04 7.15 6.83 2ysbA7 TYR 27 HE2 -0.11 -0.04 -0.24 -0.04 6.85 6.41 2ysbA7 TYR 28 H -0.14 0.61 0.22 -0.55 8.29 8.44 2ysbA7 TYR 28 HA -0.19 0.15 0.92 -0.75 4.56 4.68 2ysbA7 TYR 28 HB2 0.38 0.04 0.08 -0.04 3.06 3.52 2ysbA7 TYR 28 HB3 0.31 -0.04 -0.04 -0.04 2.98 3.16 2ysbA7 TYR 28 HD2 0.03 0.17 -0.22 -0.04 7.15 7.08 2ysbA7 TYR 28 HE2 0.09 -0.08 -0.27 -0.04 6.85 6.54 2ysbA7 ILE 29 H -0.12 0.75 0.34 -0.55 8.25 8.67 2ysbA7 ILE 29 HA -0.26 0.15 0.92 -0.75 4.18 4.24 2ysbA7 ILE 29 HB -0.32 0.05 0.15 -0.04 1.89 1.73 2ysbA7 ILE 29 HG12 0.04 -0.02 -0.12 -0.04 1.49 1.35 2ysbA7 ILE 29 HG13 -0.16 -0.06 -0.24 -0.04 1.21 0.70 2ysbA7 ILE 29 HG23 -0.43 -0.01 -0.23 -0.04 0.93 0.22 2ysbA7 ILE 29 HD13 -0.08 0.00 -0.08 -0.04 0.88 0.68 2ysbA7 ASP 30 H -0.56 0.67 0.27 -0.55 8.40 8.23 2ysbA7 ASP 30 HA -1.52 0.15 0.95 -0.75 4.63 3.47 2ysbA7 ASP 30 HB2 -1.49 0.17 0.06 -0.04 2.71 1.41 2ysbA7 ASP 30 HB3 -0.52 -0.27 0.26 -0.04 2.70 2.13 2ysbA7 HIS 31 H -0.41 0.54 0.22 -0.55 8.41 8.22 2ysbA7 HIS 31 HA -0.16 0.10 0.56 -0.75 4.63 4.38 2ysbA7 HIS 31 HB2 -0.10 0.24 0.23 -0.04 3.26 3.60 2ysbA7 HIS 31 HB3 -0.07 -0.02 0.09 -0.04 3.20 3.15 2ysbA7 HIS 31 HD2 -0.06 0.20 -0.09 -0.04 6.97 6.96 2ysbA7 HIS 31 HE1 -0.05 -0.02 -0.06 -0.04 7.75 7.58 2ysbA7 ASN 32 H -0.16 0.03 -0.10 -0.55 8.53 7.75 2ysbA7 ASN 32 HA 0.00 0.17 0.54 -0.75 4.76 4.72 2ysbA7 ASN 32 HB2 0.04 -0.03 -0.02 -0.04 2.88 2.83 2ysbA7 ASN 32 HB3 0.04 0.05 0.06 -0.04 2.79 2.91 2ysbA7 ASN 32 HD21 0.17 -0.05 -0.05 -0.04 7.03 7.05 2ysbA7 ASN 32 HD22 0.28 0.04 -0.12 -0.04 7.74 7.90 2ysbA7 THR 33 H -0.17 -0.10 -0.24 -0.55 8.28 7.23 2ysbA7 THR 33 HA -0.03 0.25 0.81 -0.75 4.39 4.67 2ysbA7 THR 33 HB -0.01 0.04 0.01 -0.04 4.32 4.33 2ysbA7 THR 33 HG23 0.05 -0.01 -0.14 -0.04 1.22 1.08 2ysbA7 ASN 34 H -0.18 0.06 -0.17 -0.55 8.53 7.68 2ysbA7 ASN 34 HA -0.17 0.09 0.40 -0.75 4.76 4.32 2ysbA7 ASN 34 HB2 -0.06 0.00 -0.33 -0.04 2.88 2.45 2ysbA7 ASN 34 HB3 -0.07 0.12 0.30 -0.04 2.79 3.10 2ysbA7 ASN 34 HD21 -0.05 0.02 0.07 -0.04 7.03 7.03 2ysbA7 ASN 34 HD22 -0.05 -0.05 0.03 -0.04 7.74 7.63 2ysbA7 THR 35 H -0.26 0.15 0.16 -0.55 8.28 7.78 2ysbA7 THR 35 HA -0.17 0.17 0.81 -0.75 4.39 4.45 2ysbA7 THR 35 HB -0.24 0.07 0.02 -0.04 4.32 4.13 2ysbA7 THR 35 HG23 -0.08 0.05 -0.20 -0.04 1.22 0.95 2ysbA7 THR 36 H -0.28 0.17 0.18 -0.55 8.28 7.80 2ysbA7 THR 36 HA -0.13 0.31 1.05 -0.75 4.39 4.87 2ysbA7 THR 36 HB -0.36 -0.02 -0.04 -0.04 4.32 3.86 2ysbA7 THR 36 HG23 -0.11 -0.01 -0.15 -0.04 1.22 0.91 2ysbA7 HIS 37 H 0.07 0.59 0.27 -0.55 8.41 8.80 2ysbA7 HIS 37 HA -0.05 0.07 0.81 -0.75 4.63 4.70 2ysbA7 HIS 37 HB2 0.42 0.04 0.08 -0.04 3.26 3.76 2ysbA7 HIS 37 HB3 0.21 -0.01 0.04 -0.04 3.20 3.40 2ysbA7 HIS 37 HD2 -0.19 0.08 -0.44 -0.04 6.97 6.37 2ysbA7 HIS 37 HE1 0.11 0.00 -0.08 -0.04 7.75 7.74 2ysbA7 TRP 38 H 0.07 0.16 0.14 -0.55 7.97 7.80 2ysbA7 TRP 38 HA 0.05 0.06 0.50 -0.75 4.62 4.48 2ysbA7 TRP 38 HB2 0.07 -0.03 0.15 -0.04 3.23 3.38 2ysbA7 TRP 38 HB3 0.05 0.04 0.04 -0.04 3.23 3.32 2ysbA7 TRP 38 HD1 0.01 0.02 0.04 -0.04 7.22 7.25 2ysbA7 TRP 38 HE1 -0.03 0.02 -0.01 -0.04 10.20 10.14 2ysbA7 TRP 38 HE3 -0.00 0.15 -0.04 -0.04 7.59 7.66 2ysbA7 TRP 38 HZ2 -0.07 0.01 -0.03 -0.04 7.44 7.31 2ysbA7 TRP 38 HZ3 -0.00 -0.05 -0.23 -0.04 7.13 6.82 2ysbA7 TRP 38 HH2 -0.11 -0.03 -0.04 -0.04 7.19 6.96 2ysbA7 SER 39 H 0.38 0.00 -0.11 -0.55 8.46 8.19 2ysbA7 SER 39 HA 0.39 0.18 0.80 -0.75 4.49 5.11 2ysbA7 SER 39 HB2 0.18 0.01 0.05 -0.04 3.95 4.14 2ysbA7 SER 39 HB3 0.21 0.03 0.03 -0.04 3.93 4.15 2ysbA7 HIS 40 H 0.28 0.10 0.15 -0.55 8.41 8.39 2ysbA7 HIS 40 HA -0.87 0.18 0.41 -0.75 4.63 3.59 2ysbA7 HIS 40 HB2 -0.15 0.05 0.16 -0.04 3.26 3.28 2ysbA7 HIS 40 HB3 -0.19 -0.20 0.08 -0.04 3.20 2.84 2ysbA7 HIS 40 HD2 -0.60 0.01 -0.03 -0.04 6.97 6.30 2ysbA7 HIS 40 HE1 -0.30 0.13 -0.36 -0.04 7.75 7.18 2ysbA7 PRO 41 HA -0.35 0.14 0.38 -0.51 4.44 4.10 2ysbA7 PRO 41 HB2 -1.03 0.07 -0.03 -0.04 2.28 1.25 2ysbA7 PRO 41 HB3 -1.58 0.05 0.06 -0.04 2.02 0.50 2ysbA7 PRO 41 HG2 -1.28 0.05 -0.00 -0.04 2.03 0.75 2ysbA7 PRO 41 HG3 -2.75 0.04 0.02 -0.04 2.03 -0.70 2ysbA7 PRO 41 HD2 -2.23 0.03 0.18 -0.04 3.68 1.62 2ysbA7 PRO 41 HD3 -1.01 0.23 0.17 -0.04 3.65 2.99 2ysbA7 LEU 42 H -0.06 -0.03 -0.39 -0.55 8.37 7.35 2ysbA7 LEU 42 HA -0.13 0.24 0.61 -0.75 4.35 4.32 2ysbA7 LEU 42 HB2 0.04 -0.07 -0.11 -0.04 1.64 1.46 2ysbA7 LEU 42 HB3 -0.07 0.05 -0.04 -0.04 1.64 1.55 2ysbA7 LEU 42 HG -0.16 -0.11 -0.13 -0.04 1.64 1.20 2ysbA7 LEU 42 HD13 -0.04 0.04 -0.19 -0.04 0.93 0.70 2ysbA7 LEU 42 HD23 -0.23 0.03 -0.16 -0.04 0.89 0.50 2ysbA7 GLU 43 H 0.02 -0.06 -0.32 -0.55 8.60 7.70 2ysbA7 GLU 43 HA -0.03 0.07 0.35 -0.75 4.29 3.92 2ysbA7 GLU 43 HB2 0.04 0.12 0.13 -0.04 2.09 2.34 2ysbA7 GLU 43 HB3 0.02 0.04 -0.02 -0.04 1.99 1.99 2ysbA7 GLU 43 HG2 -0.08 -0.07 0.02 -0.04 2.34 2.16 2ysbA7 GLU 43 HG3 0.05 -0.09 0.09 -0.04 2.34 2.35 2ysbA7 SER 44 H -0.01 0.24 -0.23 -0.55 8.46 7.91 2ysbA7 SER 44 HA 0.01 0.04 0.43 -0.75 4.49 4.21 2ysbA7 SER 44 HB2 0.04 -0.03 0.05 -0.04 3.95 3.96 2ysbA7 SER 44 HB3 0.01 0.05 0.13 -0.04 3.93 4.07 2ysbA7 GLY 45 H -0.01 0.32 0.18 -0.55 8.43 8.37 2ysbA7 GLY 45 HA2 -0.02 0.22 0.85 -0.51 4.01 4.55 2ysbA7 GLY 45 HA3 -0.02 0.02 0.37 -0.51 4.01 3.87 2ysbA7 PRO 46 HA 0.00 0.11 0.34 -0.51 4.44 4.38 2ysbA7 PRO 46 HB2 0.01 0.03 0.03 -0.04 2.28 2.31 2ysbA7 PRO 46 HB3 0.01 0.00 0.04 -0.04 2.02 2.03 2ysbA7 PRO 46 HG2 0.00 0.01 -0.04 -0.04 2.03 1.96 2ysbA7 PRO 46 HG3 0.01 0.03 -0.00 -0.04 2.03 2.03 2ysbA7 PRO 46 HD2 -0.01 0.15 0.23 -0.04 3.68 4.01 2ysbA7 PRO 46 HD3 0.00 0.15 -0.38 -0.04 3.65 3.38 2ysbA7 SER 47 H -0.01 -0.04 -0.78 -0.55 8.46 7.08 2ysbA7 SER 47 HA -0.00 0.17 0.63 -0.75 4.49 4.52 2ysbA7 SER 47 HB2 -0.01 0.00 -0.00 -0.04 3.95 3.90 2ysbA7 SER 47 HB3 -0.01 -0.01 -0.03 -0.04 3.93 3.83 2ysbA7 SER 48 H -0.01 0.07 -0.07 -0.55 8.46 7.90 2ysbA7 SER 48 HA -0.01 -0.07 0.34 -0.75 4.49 4.00 2ysbA7 SER 48 HB2 -0.01 -0.02 0.03 -0.04 3.95 3.91 2ysbA7 SER 48 HB3 -0.01 -0.03 0.15 -0.04 3.93 4.00 2ysbA7 GLY 49 H -0.01 0.07 0.14 -0.55 8.43 8.08 2ysbA7 GLY 49 HA2 -0.00 -0.03 0.20 -0.51 4.01 3.67 2ysbA7 GLY 49 HA3 -0.00 0.21 0.65 -0.51 4.01 4.36