============================================================================= 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 5.606 -2.230 4.231 -99.200 -91.000 TRP6 16 1.020 5.415 -0.622 2.516 -99.200 -91.000 TRP 20 1.040 -9.239 2.128 1.438 -99.200 -91.000 TRP6 20 1.020 -8.990 0.039 2.505 -99.200 -91.000 TYR 27 0.840 -2.716 6.070 4.289 -99.200 -91.000 TYR 28 0.840 -0.920 -0.343 -0.460 -99.200 -91.000 HIS 31 0.900 3.344 0.973 11.074 -99.200 -91.000 HIS 37 0.900 6.352 3.344 0.351 -99.200 -91.000 TRP 38 1.040 0.093 8.626 -2.940 -99.200 -91.000 TRP6 38 1.020 -1.791 8.871 -1.541 -99.200 -91.000 HIS 40 0.900 0.928 -4.575 -2.095 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ysbA19 GLY 1 HA2 -0.06 -0.06 0.18 -0.51 4.01 3.56 2ysbA19 GLY 1 HA3 -0.05 -0.04 0.12 -0.51 4.01 3.53 2ysbA19 SER 2 H -0.05 0.18 0.10 -0.55 8.46 8.14 2ysbA19 SER 2 HA -0.01 0.09 0.52 -0.75 4.49 4.33 2ysbA19 SER 2 HB2 -0.00 0.04 0.05 -0.04 3.95 3.99 2ysbA19 SER 2 HB3 -0.01 0.15 -0.28 -0.04 3.93 3.75 2ysbA19 SER 3 H 0.01 0.22 0.13 -0.55 8.46 8.28 2ysbA19 SER 3 HA 0.03 0.16 0.95 -0.75 4.49 4.86 2ysbA19 SER 3 HB2 0.02 0.03 -0.05 -0.04 3.95 3.92 2ysbA19 SER 3 HB3 0.03 0.04 0.03 -0.04 3.93 3.99 2ysbA19 GLY 4 H 0.08 0.12 0.14 -0.55 8.43 8.22 2ysbA19 GLY 4 HA2 0.09 -0.06 0.34 -0.51 4.01 3.87 2ysbA19 GLY 4 HA3 0.07 0.08 0.36 -0.51 4.01 4.01 2ysbA19 SER 5 H 0.07 -0.00 -0.05 -0.55 8.46 7.94 2ysbA19 SER 5 HA 0.04 0.29 0.85 -0.75 4.49 4.91 2ysbA19 SER 5 HB2 0.06 -0.08 0.07 -0.04 3.95 3.96 2ysbA19 SER 5 HB3 0.04 0.04 -0.03 -0.04 3.93 3.93 2ysbA19 SER 6 H 0.09 0.10 0.07 -0.55 8.46 8.17 2ysbA19 SER 6 HA 0.04 0.11 0.70 -0.75 4.49 4.59 2ysbA19 SER 6 HB2 0.04 0.12 -0.20 -0.04 3.95 3.87 2ysbA19 SER 6 HB3 0.07 -0.03 0.10 -0.04 3.93 4.03 2ysbA19 GLY 7 H 0.05 0.11 0.10 -0.55 8.43 8.14 2ysbA19 GLY 7 HA2 0.10 0.13 0.66 -0.51 4.01 4.39 2ysbA19 GLY 7 HA3 0.17 0.05 0.34 -0.51 4.01 4.06 2ysbA19 GLU 8 H 0.04 0.08 0.14 -0.55 8.60 8.32 2ysbA19 GLU 8 HA 0.02 0.08 0.31 -0.75 4.29 3.94 2ysbA19 GLU 8 HB2 -0.09 0.10 -0.04 -0.04 2.09 2.02 2ysbA19 GLU 8 HB3 -0.03 0.07 0.14 -0.04 1.99 2.12 2ysbA19 GLU 8 HG2 -0.01 -0.31 -0.08 -0.04 2.34 1.89 2ysbA19 GLU 8 HG3 -0.04 0.09 -0.09 -0.04 2.34 2.26 2ysbA19 ASP 9 H 0.08 -0.13 -0.81 -0.55 8.40 6.99 2ysbA19 ASP 9 HA 0.16 -0.02 0.25 -0.75 4.63 4.26 2ysbA19 ASP 9 HB2 0.12 -0.10 -0.09 -0.04 2.71 2.60 2ysbA19 ASP 9 HB3 0.07 0.10 -0.00 -0.04 2.70 2.83 2ysbA19 LEU 10 H -0.30 0.41 -0.32 -0.55 8.37 7.61 2ysbA19 LEU 10 HA -0.16 0.10 0.33 -0.75 4.35 3.87 2ysbA19 LEU 10 HB2 -1.76 -0.13 0.00 -0.04 1.64 -0.29 2ysbA19 LEU 10 HB3 -0.40 0.05 -0.09 -0.04 1.64 1.16 2ysbA19 LEU 10 HG -0.35 0.04 -0.07 -0.04 1.64 1.22 2ysbA19 LEU 10 HD13 -0.28 -0.03 -0.14 -0.04 0.93 0.44 2ysbA19 LEU 10 HD23 -0.14 0.03 -0.00 -0.04 0.89 0.74 2ysbA19 PRO 11 HA 0.02 0.08 0.47 -0.51 4.44 4.51 2ysbA19 PRO 11 HB2 -0.02 0.05 0.15 -0.04 2.28 2.42 2ysbA19 PRO 11 HB3 -0.01 0.01 0.13 -0.04 2.02 2.12 2ysbA19 PRO 11 HG2 -0.05 0.01 0.10 -0.04 2.03 2.05 2ysbA19 PRO 11 HG3 -0.04 0.02 0.09 -0.04 2.03 2.06 2ysbA19 PRO 11 HD2 -0.12 0.04 0.14 -0.04 3.68 3.70 2ysbA19 PRO 11 HD3 -0.06 0.15 0.18 -0.04 3.65 3.88 2ysbA19 LEU 12 H 0.10 0.32 0.27 -0.55 8.37 8.51 2ysbA19 LEU 12 HA -0.17 -0.04 0.27 -0.75 4.35 3.66 2ysbA19 LEU 12 HB2 0.05 -0.01 0.09 -0.04 1.64 1.72 2ysbA19 LEU 12 HB3 -0.02 0.02 0.00 -0.04 1.64 1.60 2ysbA19 LEU 12 HG 0.12 0.16 0.05 -0.04 1.64 1.93 2ysbA19 LEU 12 HD13 0.19 -0.03 -0.05 -0.04 0.93 1.00 2ysbA19 LEU 12 HD23 -0.88 -0.03 -0.00 -0.04 0.89 -0.06 2ysbA19 PRO 13 HA -0.07 0.15 0.44 -0.51 4.44 4.45 2ysbA19 PRO 13 HB2 -0.08 0.07 -0.02 -0.04 2.28 2.20 2ysbA19 PRO 13 HB3 -0.20 0.02 0.09 -0.04 2.02 1.90 2ysbA19 PRO 13 HG2 -0.95 -0.05 -0.06 -0.04 2.03 0.93 2ysbA19 PRO 13 HG3 -0.86 0.05 -0.01 -0.04 2.03 1.18 2ysbA19 PRO 13 HD2 -0.68 0.00 0.17 -0.04 3.68 3.13 2ysbA19 PRO 13 HD3 -0.49 0.14 0.11 -0.04 3.65 3.38 2ysbA19 PRO 14 HA 0.07 0.07 0.49 -0.51 4.44 4.57 2ysbA19 PRO 14 HB2 0.05 0.03 0.09 -0.04 2.28 2.40 2ysbA19 PRO 14 HB3 0.03 0.04 0.13 -0.04 2.02 2.19 2ysbA19 PRO 14 HG2 0.04 0.01 0.17 -0.04 2.03 2.22 2ysbA19 PRO 14 HG3 0.02 0.05 0.12 -0.04 2.03 2.17 2ysbA19 PRO 14 HD2 -0.01 0.06 0.21 -0.04 3.68 3.90 2ysbA19 PRO 14 HD3 -0.00 0.18 0.20 -0.04 3.65 3.99 2ysbA19 GLY 15 H 0.14 0.27 0.29 -0.55 8.43 8.59 2ysbA19 GLY 15 HA2 0.11 0.02 0.33 -0.51 4.01 3.96 2ysbA19 GLY 15 HA3 0.17 0.17 0.89 -0.51 4.01 4.72 2ysbA19 TRP 16 H 0.36 0.37 0.09 -0.55 7.97 8.25 2ysbA19 TRP 16 HA -0.04 0.25 1.05 -0.75 4.62 5.12 2ysbA19 TRP 16 HB2 -0.08 0.13 0.06 -0.04 3.23 3.30 2ysbA19 TRP 16 HB3 -0.11 -0.05 0.03 -0.04 3.23 3.06 2ysbA19 TRP 16 HD1 -0.05 -0.02 -0.39 -0.04 7.22 6.71 2ysbA19 TRP 16 HE1 -0.10 0.01 -0.09 -0.04 10.20 9.98 2ysbA19 TRP 16 HE3 -0.18 -0.06 -0.16 -0.04 7.59 7.16 2ysbA19 TRP 16 HZ2 -0.29 0.02 -0.06 -0.04 7.44 7.07 2ysbA19 TRP 16 HZ3 -0.28 0.06 -0.09 -0.04 7.13 6.78 2ysbA19 TRP 16 HH2 -1.56 0.04 -0.10 -0.04 7.19 5.53 2ysbA19 SER 17 H 0.03 0.48 0.32 -0.55 8.46 8.75 2ysbA19 SER 17 HA 0.08 0.10 0.73 -0.75 4.49 4.64 2ysbA19 SER 17 HB2 0.05 0.05 0.06 -0.04 3.95 4.07 2ysbA19 SER 17 HB3 0.17 0.05 -0.28 -0.04 3.93 3.82 2ysbA19 VAL 18 H -0.02 0.17 0.18 -0.55 8.24 8.02 2ysbA19 VAL 18 HA -0.43 0.24 0.97 -0.75 4.13 4.16 2ysbA19 VAL 18 HB 0.05 -0.03 0.05 -0.04 2.12 2.15 2ysbA19 VAL 18 HG13 -0.28 -0.00 0.01 -0.04 0.97 0.65 2ysbA19 VAL 18 HG23 -1.03 0.05 -0.14 -0.04 0.95 -0.21 2ysbA19 ASP 19 H -0.96 0.67 0.40 -0.55 8.40 7.97 2ysbA19 ASP 19 HA -0.23 0.10 0.73 -0.75 4.63 4.47 2ysbA19 ASP 19 HB2 -0.63 0.00 -0.05 -0.04 2.71 1.98 2ysbA19 ASP 19 HB3 -0.02 0.02 -0.08 -0.04 2.70 2.57 2ysbA19 TRP 20 H 0.38 0.17 0.14 -0.55 7.97 8.12 2ysbA19 TRP 20 HA 0.15 0.37 0.97 -0.75 4.62 5.36 2ysbA19 TRP 20 HB2 0.05 -0.02 0.11 -0.04 3.23 3.32 2ysbA19 TRP 20 HB3 0.07 0.08 -0.10 -0.04 3.23 3.24 2ysbA19 TRP 20 HD1 0.06 0.05 -0.46 -0.04 7.22 6.83 2ysbA19 TRP 20 HE1 0.03 -0.03 -0.07 -0.04 10.20 10.09 2ysbA19 TRP 20 HE3 0.01 -0.01 0.02 -0.04 7.59 7.57 2ysbA19 TRP 20 HZ2 0.03 -0.02 -0.05 -0.04 7.44 7.36 2ysbA19 TRP 20 HZ3 0.01 0.04 -0.03 -0.04 7.13 7.11 2ysbA19 TRP 20 HH2 0.03 0.02 -0.04 -0.04 7.19 7.16 2ysbA19 THR 21 H 0.33 0.47 0.30 -0.55 8.28 8.83 2ysbA19 THR 21 HA 0.18 0.15 0.52 -0.75 4.39 4.49 2ysbA19 THR 21 HB 0.07 -0.05 0.16 -0.04 4.32 4.45 2ysbA19 THR 21 HG23 -0.01 0.03 0.01 -0.04 1.22 1.20 2ysbA19 MET 22 H 0.09 0.13 0.15 -0.55 8.47 8.29 2ysbA19 MET 22 HA 0.08 0.13 0.33 -0.75 4.52 4.30 2ysbA19 MET 22 HB2 0.05 0.00 0.18 -0.04 2.15 2.34 2ysbA19 MET 22 HB3 0.05 -0.06 0.11 -0.04 2.03 2.08 2ysbA19 MET 22 HG2 0.03 0.00 -0.01 -0.04 2.63 2.62 2ysbA19 MET 22 HG3 0.04 0.06 -0.03 -0.04 2.56 2.59 2ysbA19 MET 22 HE3 0.05 0.01 0.01 -0.04 2.10 2.13 2ysbA19 ARG 23 H 0.07 0.02 -0.10 -0.55 8.46 7.89 2ysbA19 ARG 23 HA 0.04 0.07 0.32 -0.75 4.34 4.02 2ysbA19 ARG 23 HB2 0.04 -0.02 0.09 -0.04 1.90 1.97 2ysbA19 ARG 23 HB3 0.06 -0.12 -0.01 -0.04 1.80 1.69 2ysbA19 ARG 23 HG2 0.02 0.03 0.03 -0.04 1.67 1.71 2ysbA19 ARG 23 HG3 0.01 -0.00 -0.02 -0.04 1.67 1.61 2ysbA19 ARG 23 HD2 0.02 -0.06 -0.25 -0.04 3.22 2.88 2ysbA19 ARG 23 HD3 0.04 0.08 -0.48 -0.04 3.22 2.82 2ysbA19 GLY 24 H 0.14 -0.16 -0.39 -0.55 8.43 7.48 2ysbA19 GLY 24 HA2 0.18 0.12 0.19 -0.51 4.01 4.00 2ysbA19 GLY 24 HA3 0.10 0.20 0.92 -0.51 4.01 4.72 2ysbA19 ARG 25 H 0.21 -0.11 0.11 -0.55 8.46 8.12 2ysbA19 ARG 25 HA 0.19 0.19 0.86 -0.75 4.34 4.83 2ysbA19 ARG 25 HB2 0.21 -0.11 0.10 -0.04 1.90 2.06 2ysbA19 ARG 25 HB3 0.25 0.09 -0.04 -0.04 1.80 2.07 2ysbA19 ARG 25 HG2 -0.11 0.07 0.01 -0.04 1.67 1.59 2ysbA19 ARG 25 HG3 0.01 0.00 -0.20 -0.04 1.67 1.44 2ysbA19 ARG 25 HD2 -0.04 -0.08 -0.04 -0.04 3.22 3.03 2ysbA19 ARG 25 HD3 -0.45 0.02 -0.02 -0.04 3.22 2.73 2ysbA19 LYS 26 H 0.17 0.15 0.20 -0.55 8.42 8.39 2ysbA19 LYS 26 HA -0.59 0.19 0.81 -0.75 4.32 3.98 2ysbA19 LYS 26 HB2 -0.04 0.01 0.04 -0.04 1.87 1.83 2ysbA19 LYS 26 HB3 -0.05 -0.02 0.21 -0.04 1.79 1.88 2ysbA19 LYS 26 HG2 -0.89 0.06 -0.28 -0.04 1.46 0.31 2ysbA19 LYS 26 HG3 -1.45 -0.00 -0.10 -0.04 1.46 -0.12 2ysbA19 LYS 26 HD2 0.10 -0.04 -0.00 -0.04 1.69 1.71 2ysbA19 LYS 26 HD3 -0.12 0.01 -0.04 -0.04 1.68 1.49 2ysbA19 LYS 26 HE2 -0.33 0.02 -0.07 -0.04 2.99 2.57 2ysbA19 LYS 26 HE3 0.16 0.02 -0.04 -0.04 2.99 3.09 2ysbA19 TYR 27 H -0.34 0.59 0.36 -0.55 8.29 8.35 2ysbA19 TYR 27 HA -0.23 0.30 1.01 -0.75 4.56 4.88 2ysbA19 TYR 27 HB2 -0.57 -0.02 -0.06 -0.04 3.06 2.37 2ysbA19 TYR 27 HB3 -0.23 -0.05 -0.14 -0.04 2.98 2.51 2ysbA19 TYR 27 HD2 -0.21 0.03 -0.05 -0.04 7.15 6.88 2ysbA19 TYR 27 HE2 -0.11 -0.04 -0.25 -0.04 6.85 6.41 2ysbA19 TYR 28 H -0.00 0.65 0.25 -0.55 8.29 8.63 2ysbA19 TYR 28 HA -0.23 0.12 0.89 -0.75 4.56 4.59 2ysbA19 TYR 28 HB2 0.31 0.06 0.10 -0.04 3.06 3.49 2ysbA19 TYR 28 HB3 0.28 -0.04 -0.03 -0.04 2.98 3.15 2ysbA19 TYR 28 HD2 0.00 0.18 -0.19 -0.04 7.15 7.11 2ysbA19 TYR 28 HE2 0.08 0.01 -0.14 -0.04 6.85 6.75 2ysbA19 ILE 29 H -0.17 0.72 0.33 -0.55 8.25 8.58 2ysbA19 ILE 29 HA -0.29 0.13 0.91 -0.75 4.18 4.17 2ysbA19 ILE 29 HB -0.38 0.02 0.16 -0.04 1.89 1.65 2ysbA19 ILE 29 HG12 0.04 -0.03 -0.11 -0.04 1.49 1.35 2ysbA19 ILE 29 HG13 -0.38 -0.04 -0.16 -0.04 1.21 0.59 2ysbA19 ILE 29 HG23 -0.44 -0.01 -0.19 -0.04 0.93 0.26 2ysbA19 ILE 29 HD13 -0.17 -0.01 -0.06 -0.04 0.88 0.59 2ysbA19 ASP 30 H -0.61 0.62 0.26 -0.55 8.40 8.13 2ysbA19 ASP 30 HA -1.62 0.16 0.99 -0.75 4.63 3.40 2ysbA19 ASP 30 HB2 -1.83 0.14 0.05 -0.04 2.71 1.02 2ysbA19 ASP 30 HB3 -0.57 -0.24 0.30 -0.04 2.70 2.14 2ysbA19 HIS 31 H -0.46 0.62 0.25 -0.55 8.41 8.28 2ysbA19 HIS 31 HA -0.16 0.09 0.57 -0.75 4.63 4.38 2ysbA19 HIS 31 HB2 -0.10 0.19 0.20 -0.04 3.26 3.51 2ysbA19 HIS 31 HB3 -0.08 -0.02 0.11 -0.04 3.20 3.17 2ysbA19 HIS 31 HD2 -0.07 0.16 -0.13 -0.04 6.97 6.89 2ysbA19 HIS 31 HE1 -0.06 -0.01 -0.06 -0.04 7.75 7.57 2ysbA19 ASN 32 H -0.18 0.04 -0.14 -0.55 8.53 7.71 2ysbA19 ASN 32 HA 0.01 0.16 0.53 -0.75 4.76 4.71 2ysbA19 ASN 32 HB2 0.07 -0.03 -0.01 -0.04 2.88 2.86 2ysbA19 ASN 32 HB3 0.06 0.05 0.05 -0.04 2.79 2.91 2ysbA19 ASN 32 HD21 0.26 -0.05 -0.07 -0.04 7.03 7.13 2ysbA19 ASN 32 HD22 0.40 0.02 -0.21 -0.04 7.74 7.90 2ysbA19 THR 33 H -0.15 -0.07 -0.21 -0.55 8.28 7.30 2ysbA19 THR 33 HA -0.02 0.25 0.83 -0.75 4.39 4.70 2ysbA19 THR 33 HB 0.00 0.04 0.04 -0.04 4.32 4.35 2ysbA19 THR 33 HG23 0.06 -0.01 -0.17 -0.04 1.22 1.05 2ysbA19 ASN 34 H -0.17 0.03 -0.16 -0.55 8.53 7.69 2ysbA19 ASN 34 HA -0.16 0.07 0.40 -0.75 4.76 4.31 2ysbA19 ASN 34 HB2 -0.06 0.18 0.28 -0.04 2.88 3.23 2ysbA19 ASN 34 HB3 -0.07 -0.07 0.16 -0.04 2.79 2.77 2ysbA19 ASN 34 HD21 -0.03 -0.03 -0.05 -0.04 7.03 6.87 2ysbA19 ASN 34 HD22 -0.02 -0.00 -0.10 -0.04 7.74 7.57 2ysbA19 THR 35 H -0.26 0.20 0.17 -0.55 8.28 7.84 2ysbA19 THR 35 HA -0.17 0.17 0.83 -0.75 4.39 4.47 2ysbA19 THR 35 HB -0.22 0.07 0.02 -0.04 4.32 4.16 2ysbA19 THR 35 HG23 -0.08 0.05 -0.19 -0.04 1.22 0.96 2ysbA19 THR 36 H -0.26 0.17 0.19 -0.55 8.28 7.83 2ysbA19 THR 36 HA -0.12 0.30 1.10 -0.75 4.39 4.91 2ysbA19 THR 36 HB -0.29 -0.01 -0.03 -0.04 4.32 3.95 2ysbA19 THR 36 HG23 -0.08 -0.01 -0.15 -0.04 1.22 0.94 2ysbA19 HIS 37 H 0.11 0.63 0.30 -0.55 8.41 8.90 2ysbA19 HIS 37 HA -0.05 0.07 0.82 -0.75 4.63 4.72 2ysbA19 HIS 37 HB2 0.37 0.05 0.08 -0.04 3.26 3.72 2ysbA19 HIS 37 HB3 0.19 0.00 0.05 -0.04 3.20 3.39 2ysbA19 HIS 37 HD2 0.15 0.01 -0.04 -0.04 6.97 7.05 2ysbA19 HIS 37 HE1 -0.09 -0.07 -0.22 -0.04 7.75 7.33 2ysbA19 TRP 38 H 0.09 0.16 0.16 -0.55 7.97 7.83 2ysbA19 TRP 38 HA 0.12 0.06 0.54 -0.75 4.62 4.58 2ysbA19 TRP 38 HB2 0.09 -0.02 0.16 -0.04 3.23 3.42 2ysbA19 TRP 38 HB3 0.08 0.03 0.07 -0.04 3.23 3.36 2ysbA19 TRP 38 HD1 0.02 0.02 0.05 -0.04 7.22 7.28 2ysbA19 TRP 38 HE1 -0.02 0.02 -0.00 -0.04 10.20 10.16 2ysbA19 TRP 38 HE3 0.04 0.15 0.00 -0.04 7.59 7.75 2ysbA19 TRP 38 HZ2 -0.06 0.01 -0.02 -0.04 7.44 7.33 2ysbA19 TRP 38 HZ3 0.00 -0.06 -0.21 -0.04 7.13 6.83 2ysbA19 TRP 38 HH2 -0.11 -0.04 -0.04 -0.04 7.19 6.96 2ysbA19 SER 39 H 0.38 0.01 -0.08 -0.55 8.46 8.22 2ysbA19 SER 39 HA 0.38 0.18 0.86 -0.75 4.49 5.15 2ysbA19 SER 39 HB2 0.19 0.03 0.01 -0.04 3.95 4.14 2ysbA19 SER 39 HB3 0.16 0.01 0.10 -0.04 3.93 4.16 2ysbA19 HIS 40 H 0.20 0.16 0.20 -0.55 8.41 8.42 2ysbA19 HIS 40 HA -1.03 0.13 0.42 -0.75 4.63 3.40 2ysbA19 HIS 40 HB2 -0.17 0.05 0.22 -0.04 3.26 3.32 2ysbA19 HIS 40 HB3 -0.21 -0.20 0.08 -0.04 3.20 2.82 2ysbA19 HIS 40 HD2 -0.31 -0.03 0.04 -0.04 6.97 6.62 2ysbA19 HIS 40 HE1 -0.28 0.10 -0.38 -0.04 7.75 7.14 2ysbA19 PRO 41 HA -0.38 0.20 0.42 -0.51 4.44 4.17 2ysbA19 PRO 41 HB2 -1.12 0.07 -0.05 -0.04 2.28 1.14 2ysbA19 PRO 41 HB3 -1.80 0.02 0.07 -0.04 2.02 0.27 2ysbA19 PRO 41 HG2 -1.16 0.03 0.04 -0.04 2.03 0.90 2ysbA19 PRO 41 HG3 -2.30 0.02 0.04 -0.04 2.03 -0.25 2ysbA19 PRO 41 HD2 -2.17 0.04 0.20 -0.04 3.68 1.70 2ysbA19 PRO 41 HD3 -1.05 0.20 0.18 -0.04 3.65 2.94 2ysbA19 LEU 42 H -0.01 -0.01 -0.24 -0.55 8.37 7.55 2ysbA19 LEU 42 HA -0.14 0.28 0.53 -0.75 4.35 4.27 2ysbA19 LEU 42 HB2 -0.02 -0.08 -0.09 -0.04 1.64 1.41 2ysbA19 LEU 42 HB3 -0.09 0.07 -0.03 -0.04 1.64 1.55 2ysbA19 LEU 42 HG -0.11 -0.12 -0.10 -0.04 1.64 1.27 2ysbA19 LEU 42 HD13 -0.04 0.05 -0.22 -0.04 0.93 0.68 2ysbA19 LEU 42 HD23 -0.23 0.03 -0.12 -0.04 0.89 0.53 2ysbA19 GLU 43 H 0.02 -0.09 -0.32 -0.55 8.60 7.66 2ysbA19 GLU 43 HA -0.06 0.05 0.32 -0.75 4.29 3.84 2ysbA19 GLU 43 HB2 0.02 0.05 0.07 -0.04 2.09 2.20 2ysbA19 GLU 43 HB3 0.01 0.01 -0.10 -0.04 1.99 1.87 2ysbA19 GLU 43 HG2 -0.16 -0.00 -0.07 -0.04 2.34 2.07 2ysbA19 GLU 43 HG3 -0.02 -0.06 -0.12 -0.04 2.34 2.10 2ysbA19 SER 44 H -0.03 0.34 -0.28 -0.55 8.46 7.94 2ysbA19 SER 44 HA -0.01 0.16 0.74 -0.75 4.49 4.63 2ysbA19 SER 44 HB2 0.03 -0.04 -0.22 -0.04 3.95 3.68 2ysbA19 SER 44 HB3 0.04 -0.02 -0.04 -0.04 3.93 3.87 2ysbA19 GLY 45 H -0.01 0.18 0.02 -0.55 8.43 8.08 2ysbA19 GLY 45 HA2 0.01 -0.01 0.36 -0.51 4.01 3.86 2ysbA19 GLY 45 HA3 -0.03 0.25 0.39 -0.51 4.01 4.12 2ysbA19 PRO 46 HA 0.00 0.07 0.41 -0.51 4.44 4.41 2ysbA19 PRO 46 HB2 0.01 0.02 0.01 -0.04 2.28 2.28 2ysbA19 PRO 46 HB3 0.02 0.00 0.10 -0.04 2.02 2.09 2ysbA19 PRO 46 HG2 0.02 0.05 0.01 -0.04 2.03 2.07 2ysbA19 PRO 46 HG3 0.03 0.02 0.05 -0.04 2.03 2.09 2ysbA19 PRO 46 HD2 0.02 0.17 0.21 -0.04 3.68 4.04 2ysbA19 PRO 46 HD3 0.03 0.10 0.13 -0.04 3.65 3.87 2ysbA19 SER 47 H -0.01 0.14 -0.45 -0.55 8.46 7.60 2ysbA19 SER 47 HA -0.01 0.11 0.91 -0.75 4.49 4.75 2ysbA19 SER 47 HB2 0.00 -0.03 -0.08 -0.04 3.95 3.80 2ysbA19 SER 47 HB3 -0.01 0.11 -0.01 -0.04 3.93 3.98 2ysbA19 SER 48 H -0.02 0.10 0.07 -0.55 8.46 8.06 2ysbA19 SER 48 HA -0.04 0.10 0.29 -0.75 4.49 4.09 2ysbA19 SER 48 HB2 -0.02 -0.08 0.12 -0.04 3.95 3.92 2ysbA19 SER 48 HB3 -0.03 0.01 -0.06 -0.04 3.93 3.82 2ysbA19 GLY 49 H -0.04 -0.05 -0.34 -0.55 8.43 7.45 2ysbA19 GLY 49 HA2 -0.08 0.21 0.45 -0.51 4.01 4.08 2ysbA19 GLY 49 HA3 -0.05 -0.01 0.09 -0.51 4.01 3.53