============================================================================= 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 -2.231 4.234 -99.200 -91.000 TRP6 16 1.020 5.345 -0.618 2.527 -99.200 -91.000 TRP 20 1.040 -9.285 2.127 1.615 -99.200 -91.000 TRP6 20 1.020 -9.057 0.080 2.768 -99.200 -91.000 TYR 27 0.840 -2.774 6.113 4.203 -99.200 -91.000 TYR 28 0.840 -0.852 -0.266 -0.573 -99.200 -91.000 HIS 31 0.900 3.324 0.962 11.180 -99.200 -91.000 HIS 37 0.900 6.342 3.284 0.261 -99.200 -91.000 TRP 38 1.040 0.033 8.592 -3.165 -99.200 -91.000 TRP6 38 1.020 -1.860 8.777 -1.769 -99.200 -91.000 HIS 40 0.900 1.097 -4.620 -2.068 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ysbA1 GLY 1 HA2 0.00 -0.03 0.14 -0.51 4.01 3.61 2ysbA1 GLY 1 HA3 0.01 -0.10 0.21 -0.51 4.01 3.61 2ysbA1 SER 2 H 0.01 0.09 0.07 -0.55 8.46 8.08 2ysbA1 SER 2 HA 0.01 0.12 0.68 -0.75 4.49 4.55 2ysbA1 SER 2 HB2 0.02 -0.16 0.05 -0.04 3.95 3.82 2ysbA1 SER 2 HB3 0.01 0.07 0.08 -0.04 3.93 4.04 2ysbA1 SER 3 H 0.02 0.14 0.17 -0.55 8.46 8.24 2ysbA1 SER 3 HA 0.01 0.13 0.33 -0.75 4.49 4.21 2ysbA1 SER 3 HB2 0.02 0.05 0.17 -0.04 3.95 4.15 2ysbA1 SER 3 HB3 0.03 -0.20 0.13 -0.04 3.93 3.84 2ysbA1 GLY 4 H 0.02 -0.14 -0.18 -0.55 8.43 7.58 2ysbA1 GLY 4 HA2 0.01 0.14 0.29 -0.51 4.01 3.94 2ysbA1 GLY 4 HA3 0.02 0.13 0.43 -0.51 4.01 4.08 2ysbA1 SER 5 H 0.02 0.15 0.02 -0.55 8.46 8.10 2ysbA1 SER 5 HA 0.03 -0.01 0.28 -0.75 4.49 4.03 2ysbA1 SER 5 HB2 0.03 -0.01 0.13 -0.04 3.95 4.07 2ysbA1 SER 5 HB3 0.02 -0.00 -0.03 -0.04 3.93 3.88 2ysbA1 SER 6 H 0.04 -0.13 -0.34 -0.55 8.46 7.49 2ysbA1 SER 6 HA 0.06 0.20 0.48 -0.75 4.49 4.48 2ysbA1 SER 6 HB2 0.05 0.02 0.02 -0.04 3.95 4.00 2ysbA1 SER 6 HB3 0.07 -0.07 0.09 -0.04 3.93 3.99 2ysbA1 GLY 7 H 0.07 0.08 0.00 -0.55 8.43 8.03 2ysbA1 GLY 7 HA2 0.10 0.06 0.34 -0.51 4.01 4.00 2ysbA1 GLY 7 HA3 0.14 0.11 0.41 -0.51 4.01 4.16 2ysbA1 GLU 8 H 0.02 0.13 0.13 -0.55 8.60 8.33 2ysbA1 GLU 8 HA 0.01 0.27 0.88 -0.75 4.29 4.70 2ysbA1 GLU 8 HB2 -0.11 -0.04 0.06 -0.04 2.09 1.96 2ysbA1 GLU 8 HB3 -0.04 0.09 0.14 -0.04 1.99 2.13 2ysbA1 GLU 8 HG2 -0.01 -0.17 -0.35 -0.04 2.34 1.77 2ysbA1 GLU 8 HG3 -0.04 0.05 -0.05 -0.04 2.34 2.26 2ysbA1 ASP 9 H 0.08 0.05 -0.11 -0.55 8.40 7.87 2ysbA1 ASP 9 HA 0.12 0.02 0.30 -0.75 4.63 4.32 2ysbA1 ASP 9 HB2 0.12 -0.02 -0.02 -0.04 2.71 2.74 2ysbA1 ASP 9 HB3 0.05 0.09 -0.21 -0.04 2.70 2.59 2ysbA1 LEU 10 H -0.27 -0.22 -0.56 -0.55 8.37 6.78 2ysbA1 LEU 10 HA -0.16 0.16 0.31 -0.75 4.35 3.90 2ysbA1 LEU 10 HB2 -1.64 -0.16 -0.05 -0.04 1.64 -0.25 2ysbA1 LEU 10 HB3 -0.45 0.10 -0.11 -0.04 1.64 1.15 2ysbA1 LEU 10 HG -0.34 -0.14 -0.05 -0.04 1.64 1.07 2ysbA1 LEU 10 HD13 -0.30 -0.02 -0.12 -0.04 0.93 0.45 2ysbA1 LEU 10 HD23 -0.15 0.06 -0.00 -0.04 0.89 0.76 2ysbA1 PRO 11 HA 0.01 0.10 0.45 -0.51 4.44 4.49 2ysbA1 PRO 11 HB2 -0.02 0.06 0.13 -0.04 2.28 2.42 2ysbA1 PRO 11 HB3 -0.02 0.02 0.12 -0.04 2.02 2.11 2ysbA1 PRO 11 HG2 -0.05 0.00 0.08 -0.04 2.03 2.02 2ysbA1 PRO 11 HG3 -0.04 0.03 0.08 -0.04 2.03 2.06 2ysbA1 PRO 11 HD2 -0.13 0.01 0.13 -0.04 3.68 3.65 2ysbA1 PRO 11 HD3 -0.07 0.16 0.17 -0.04 3.65 3.87 2ysbA1 LEU 12 H 0.08 0.32 0.25 -0.55 8.37 8.48 2ysbA1 LEU 12 HA -0.16 -0.05 0.25 -0.75 4.35 3.63 2ysbA1 LEU 12 HB2 0.04 -0.01 0.08 -0.04 1.64 1.71 2ysbA1 LEU 12 HB3 -0.02 0.05 -0.02 -0.04 1.64 1.61 2ysbA1 LEU 12 HG 0.13 0.12 0.03 -0.04 1.64 1.88 2ysbA1 LEU 12 HD13 0.15 -0.02 -0.07 -0.04 0.93 0.96 2ysbA1 LEU 12 HD23 -0.85 -0.03 -0.03 -0.04 0.89 -0.05 2ysbA1 PRO 13 HA -0.07 0.15 0.43 -0.51 4.44 4.44 2ysbA1 PRO 13 HB2 -0.07 0.09 -0.03 -0.04 2.28 2.22 2ysbA1 PRO 13 HB3 -0.20 0.04 0.08 -0.04 2.02 1.91 2ysbA1 PRO 13 HG2 -0.91 -0.06 -0.06 -0.04 2.03 0.96 2ysbA1 PRO 13 HG3 -0.86 0.07 -0.01 -0.04 2.03 1.19 2ysbA1 PRO 13 HD2 -0.68 -0.00 0.15 -0.04 3.68 3.11 2ysbA1 PRO 13 HD3 -0.49 0.12 0.10 -0.04 3.65 3.34 2ysbA1 PRO 14 HA 0.07 0.06 0.49 -0.51 4.44 4.56 2ysbA1 PRO 14 HB2 0.05 0.03 0.08 -0.04 2.28 2.40 2ysbA1 PRO 14 HB3 0.03 0.04 0.13 -0.04 2.02 2.18 2ysbA1 PRO 14 HG2 0.05 0.03 0.18 -0.04 2.03 2.24 2ysbA1 PRO 14 HG3 0.02 0.05 0.11 -0.04 2.03 2.17 2ysbA1 PRO 14 HD2 -0.00 0.09 0.20 -0.04 3.68 3.93 2ysbA1 PRO 14 HD3 -0.00 0.17 0.20 -0.04 3.65 3.97 2ysbA1 GLY 15 H 0.14 0.26 0.28 -0.55 8.43 8.57 2ysbA1 GLY 15 HA2 0.11 0.02 0.33 -0.51 4.01 3.97 2ysbA1 GLY 15 HA3 0.16 0.17 0.89 -0.51 4.01 4.73 2ysbA1 TRP 16 H 0.36 0.38 0.05 -0.55 7.97 8.21 2ysbA1 TRP 16 HA -0.05 0.24 1.01 -0.75 4.62 5.07 2ysbA1 TRP 16 HB2 -0.09 0.14 0.05 -0.04 3.23 3.29 2ysbA1 TRP 16 HB3 -0.12 -0.06 0.01 -0.04 3.23 3.02 2ysbA1 TRP 16 HD1 -0.06 -0.01 -0.36 -0.04 7.22 6.76 2ysbA1 TRP 16 HE1 -0.10 0.03 -0.09 -0.04 10.20 10.01 2ysbA1 TRP 16 HE3 -0.16 -0.07 -0.18 -0.04 7.59 7.14 2ysbA1 TRP 16 HZ2 -0.29 0.04 -0.06 -0.04 7.44 7.09 2ysbA1 TRP 16 HZ3 -0.21 0.04 -0.13 -0.04 7.13 6.79 2ysbA1 TRP 16 HH2 -1.58 0.05 -0.11 -0.04 7.19 5.50 2ysbA1 SER 17 H 0.02 0.52 0.33 -0.55 8.46 8.79 2ysbA1 SER 17 HA 0.08 0.09 0.72 -0.75 4.49 4.63 2ysbA1 SER 17 HB2 0.06 0.04 0.07 -0.04 3.95 4.08 2ysbA1 SER 17 HB3 0.18 0.04 -0.29 -0.04 3.93 3.82 2ysbA1 VAL 18 H -0.01 0.16 0.18 -0.55 8.24 8.01 2ysbA1 VAL 18 HA -0.36 0.25 0.96 -0.75 4.13 4.23 2ysbA1 VAL 18 HB 0.10 -0.05 0.03 -0.04 2.12 2.16 2ysbA1 VAL 18 HG13 -0.25 -0.00 0.00 -0.04 0.97 0.69 2ysbA1 VAL 18 HG23 -0.84 0.05 -0.13 -0.04 0.95 -0.01 2ysbA1 ASP 19 H -0.94 0.65 0.39 -0.55 8.40 7.95 2ysbA1 ASP 19 HA -0.25 0.09 0.69 -0.75 4.63 4.41 2ysbA1 ASP 19 HB2 -0.67 -0.00 -0.07 -0.04 2.71 1.93 2ysbA1 ASP 19 HB3 -0.05 0.02 -0.09 -0.04 2.70 2.54 2ysbA1 TRP 20 H 0.37 0.17 0.14 -0.55 7.97 8.10 2ysbA1 TRP 20 HA 0.15 0.37 0.95 -0.75 4.62 5.34 2ysbA1 TRP 20 HB2 0.05 -0.02 0.09 -0.04 3.23 3.31 2ysbA1 TRP 20 HB3 0.07 0.08 -0.11 -0.04 3.23 3.23 2ysbA1 TRP 20 HD1 0.06 0.04 -0.46 -0.04 7.22 6.82 2ysbA1 TRP 20 HE1 0.04 0.00 -0.09 -0.04 10.20 10.11 2ysbA1 TRP 20 HE3 0.01 -0.01 0.02 -0.04 7.59 7.57 2ysbA1 TRP 20 HZ2 0.04 -0.01 -0.06 -0.04 7.44 7.37 2ysbA1 TRP 20 HZ3 0.01 0.04 -0.04 -0.04 7.13 7.10 2ysbA1 TRP 20 HH2 0.03 0.01 -0.05 -0.04 7.19 7.15 2ysbA1 THR 21 H 0.35 0.48 0.30 -0.55 8.28 8.86 2ysbA1 THR 21 HA 0.20 0.15 0.52 -0.75 4.39 4.51 2ysbA1 THR 21 HB 0.08 -0.05 0.16 -0.04 4.32 4.46 2ysbA1 THR 21 HG23 0.01 0.04 0.01 -0.04 1.22 1.24 2ysbA1 MET 22 H 0.09 0.14 0.15 -0.55 8.47 8.30 2ysbA1 MET 22 HA 0.08 0.13 0.33 -0.75 4.52 4.30 2ysbA1 MET 22 HB2 0.05 -0.09 0.15 -0.04 2.15 2.22 2ysbA1 MET 22 HB3 0.04 0.07 -0.01 -0.04 2.03 2.09 2ysbA1 MET 22 HG2 0.05 -0.03 0.11 -0.04 2.63 2.72 2ysbA1 MET 22 HG3 0.04 0.02 0.05 -0.04 2.56 2.62 2ysbA1 MET 22 HE3 0.08 0.00 -0.04 -0.04 2.10 2.10 2ysbA1 ARG 23 H 0.07 -0.01 -0.17 -0.55 8.46 7.80 2ysbA1 ARG 23 HA 0.04 0.08 0.35 -0.75 4.34 4.05 2ysbA1 ARG 23 HB2 0.07 -0.13 0.06 -0.04 1.90 1.86 2ysbA1 ARG 23 HB3 0.04 0.07 -0.08 -0.04 1.80 1.79 2ysbA1 ARG 23 HG2 0.02 0.02 0.01 -0.04 1.67 1.68 2ysbA1 ARG 23 HG3 0.02 0.05 0.03 -0.04 1.67 1.74 2ysbA1 ARG 23 HD2 0.04 -0.11 0.04 -0.04 3.22 3.16 2ysbA1 ARG 23 HD3 0.04 -0.01 0.03 -0.04 3.22 3.24 2ysbA1 GLY 24 H 0.14 -0.19 -0.23 -0.55 8.43 7.61 2ysbA1 GLY 24 HA2 0.18 0.11 0.18 -0.51 4.01 3.97 2ysbA1 GLY 24 HA3 0.10 0.21 0.88 -0.51 4.01 4.69 2ysbA1 ARG 25 H 0.22 -0.14 0.15 -0.55 8.46 8.14 2ysbA1 ARG 25 HA 0.19 0.23 0.89 -0.75 4.34 4.89 2ysbA1 ARG 25 HB2 0.22 -0.12 0.11 -0.04 1.90 2.07 2ysbA1 ARG 25 HB3 0.26 0.10 -0.04 -0.04 1.80 2.08 2ysbA1 ARG 25 HG2 -0.11 0.08 0.00 -0.04 1.67 1.60 2ysbA1 ARG 25 HG3 0.01 -0.01 -0.20 -0.04 1.67 1.43 2ysbA1 ARG 25 HD2 -0.04 -0.08 -0.03 -0.04 3.22 3.03 2ysbA1 ARG 25 HD3 -0.49 0.02 -0.02 -0.04 3.22 2.68 2ysbA1 LYS 26 H 0.16 0.20 0.18 -0.55 8.42 8.41 2ysbA1 LYS 26 HA -0.56 0.17 0.80 -0.75 4.32 3.97 2ysbA1 LYS 26 HB2 -0.02 0.00 0.02 -0.04 1.87 1.83 2ysbA1 LYS 26 HB3 -0.07 0.04 0.19 -0.04 1.79 1.91 2ysbA1 LYS 26 HG2 -0.82 0.04 -0.27 -0.04 1.46 0.37 2ysbA1 LYS 26 HG3 -1.51 -0.02 -0.11 -0.04 1.46 -0.22 2ysbA1 LYS 26 HD2 0.12 0.01 -0.03 -0.04 1.69 1.75 2ysbA1 LYS 26 HD3 -0.09 -0.01 -0.05 -0.04 1.68 1.49 2ysbA1 LYS 26 HE2 -0.35 -0.00 -0.08 -0.04 2.99 2.52 2ysbA1 LYS 26 HE3 0.22 0.03 -0.06 -0.04 2.99 3.14 2ysbA1 TYR 27 H -0.37 0.58 0.35 -0.55 8.29 8.30 2ysbA1 TYR 27 HA -0.31 0.31 1.00 -0.75 4.56 4.80 2ysbA1 TYR 27 HB2 -0.53 -0.02 -0.06 -0.04 3.06 2.41 2ysbA1 TYR 27 HB3 -0.24 -0.04 -0.15 -0.04 2.98 2.51 2ysbA1 TYR 27 HD2 -0.19 0.02 -0.06 -0.04 7.15 6.88 2ysbA1 TYR 27 HE2 -0.10 -0.05 -0.27 -0.04 6.85 6.39 2ysbA1 TYR 28 H -0.09 0.60 0.22 -0.55 8.29 8.47 2ysbA1 TYR 28 HA -0.19 0.12 0.87 -0.75 4.56 4.61 2ysbA1 TYR 28 HB2 0.37 0.04 0.06 -0.04 3.06 3.49 2ysbA1 TYR 28 HB3 0.30 -0.04 -0.05 -0.04 2.98 3.16 2ysbA1 TYR 28 HD2 0.03 0.16 -0.22 -0.04 7.15 7.08 2ysbA1 TYR 28 HE2 0.09 -0.06 -0.20 -0.04 6.85 6.64 2ysbA1 ILE 29 H -0.13 0.69 0.31 -0.55 8.25 8.58 2ysbA1 ILE 29 HA -0.29 0.16 0.96 -0.75 4.18 4.26 2ysbA1 ILE 29 HB -0.37 0.02 0.14 -0.04 1.89 1.64 2ysbA1 ILE 29 HG12 0.05 -0.03 -0.13 -0.04 1.49 1.33 2ysbA1 ILE 29 HG13 -0.31 -0.05 -0.21 -0.04 1.21 0.60 2ysbA1 ILE 29 HG23 -0.39 -0.01 -0.18 -0.04 0.93 0.31 2ysbA1 ILE 29 HD13 -0.17 -0.01 -0.08 -0.04 0.88 0.58 2ysbA1 ASP 30 H -0.63 0.66 0.28 -0.55 8.40 8.15 2ysbA1 ASP 30 HA -1.56 0.17 0.98 -0.75 4.63 3.46 2ysbA1 ASP 30 HB2 -1.88 0.15 0.05 -0.04 2.71 0.99 2ysbA1 ASP 30 HB3 -0.59 -0.24 0.26 -0.04 2.70 2.09 2ysbA1 HIS 31 H -0.43 0.62 0.24 -0.55 8.41 8.30 2ysbA1 HIS 31 HA -0.16 0.10 0.57 -0.75 4.63 4.38 2ysbA1 HIS 31 HB2 -0.09 0.19 0.20 -0.04 3.26 3.51 2ysbA1 HIS 31 HB3 -0.08 -0.02 0.11 -0.04 3.20 3.17 2ysbA1 HIS 31 HD2 -0.07 0.17 -0.11 -0.04 6.97 6.92 2ysbA1 HIS 31 HE1 -0.06 -0.02 -0.06 -0.04 7.75 7.57 2ysbA1 ASN 32 H -0.17 0.03 -0.15 -0.55 8.53 7.69 2ysbA1 ASN 32 HA 0.01 0.17 0.55 -0.75 4.76 4.73 2ysbA1 ASN 32 HB2 0.05 -0.02 -0.01 -0.04 2.88 2.86 2ysbA1 ASN 32 HB3 0.05 0.06 0.06 -0.04 2.79 2.91 2ysbA1 ASN 32 HD21 0.21 -0.05 -0.06 -0.04 7.03 7.09 2ysbA1 ASN 32 HD22 0.34 0.02 -0.17 -0.04 7.74 7.89 2ysbA1 THR 33 H -0.15 -0.08 -0.19 -0.55 8.28 7.31 2ysbA1 THR 33 HA -0.02 0.25 0.83 -0.75 4.39 4.70 2ysbA1 THR 33 HB -0.00 0.04 0.03 -0.04 4.32 4.34 2ysbA1 THR 33 HG23 0.05 -0.01 -0.15 -0.04 1.22 1.07 2ysbA1 ASN 34 H -0.18 0.04 -0.15 -0.55 8.53 7.70 2ysbA1 ASN 34 HA -0.17 0.08 0.40 -0.75 4.76 4.32 2ysbA1 ASN 34 HB2 -0.07 0.20 0.25 -0.04 2.88 3.23 2ysbA1 ASN 34 HB3 -0.07 -0.08 0.16 -0.04 2.79 2.76 2ysbA1 ASN 34 HD21 -0.03 -0.04 -0.05 -0.04 7.03 6.87 2ysbA1 ASN 34 HD22 -0.02 0.00 -0.09 -0.04 7.74 7.59 2ysbA1 THR 35 H -0.27 0.18 0.18 -0.55 8.28 7.82 2ysbA1 THR 35 HA -0.17 0.17 0.81 -0.75 4.39 4.45 2ysbA1 THR 35 HB -0.21 0.07 0.02 -0.04 4.32 4.16 2ysbA1 THR 35 HG23 -0.08 0.05 -0.20 -0.04 1.22 0.95 2ysbA1 THR 36 H -0.26 0.17 0.19 -0.55 8.28 7.83 2ysbA1 THR 36 HA -0.11 0.32 1.09 -0.75 4.39 4.94 2ysbA1 THR 36 HB -0.29 -0.01 -0.03 -0.04 4.32 3.94 2ysbA1 THR 36 HG23 -0.08 -0.01 -0.15 -0.04 1.22 0.93 2ysbA1 HIS 37 H 0.12 0.59 0.28 -0.55 8.41 8.85 2ysbA1 HIS 37 HA -0.03 0.07 0.82 -0.75 4.63 4.73 2ysbA1 HIS 37 HB2 0.41 0.01 0.05 -0.04 3.26 3.69 2ysbA1 HIS 37 HB3 0.21 0.02 0.04 -0.04 3.20 3.42 2ysbA1 HIS 37 HD2 0.16 0.00 -0.04 -0.04 6.97 7.05 2ysbA1 HIS 37 HE1 -0.06 -0.07 -0.22 -0.04 7.75 7.36 2ysbA1 TRP 38 H 0.10 0.16 0.15 -0.55 7.97 7.83 2ysbA1 TRP 38 HA 0.08 0.06 0.50 -0.75 4.62 4.51 2ysbA1 TRP 38 HB2 0.08 -0.03 0.17 -0.04 3.23 3.41 2ysbA1 TRP 38 HB3 0.07 0.05 0.05 -0.04 3.23 3.36 2ysbA1 TRP 38 HD1 0.02 0.02 0.05 -0.04 7.22 7.26 2ysbA1 TRP 38 HE1 -0.02 0.01 -0.00 -0.04 10.20 10.15 2ysbA1 TRP 38 HE3 0.02 0.16 0.02 -0.04 7.59 7.75 2ysbA1 TRP 38 HZ2 -0.06 0.01 -0.02 -0.04 7.44 7.32 2ysbA1 TRP 38 HZ3 0.00 -0.05 -0.22 -0.04 7.13 6.82 2ysbA1 TRP 38 HH2 -0.10 -0.04 -0.04 -0.04 7.19 6.96 2ysbA1 SER 39 H 0.39 0.02 -0.09 -0.55 8.46 8.24 2ysbA1 SER 39 HA 0.42 0.21 0.87 -0.75 4.49 5.23 2ysbA1 SER 39 HB2 0.17 -0.01 0.04 -0.04 3.95 4.11 2ysbA1 SER 39 HB3 0.21 0.04 0.03 -0.04 3.93 4.18 2ysbA1 HIS 40 H 0.27 0.09 0.14 -0.55 8.41 8.37 2ysbA1 HIS 40 HA -1.02 0.15 0.35 -0.75 4.63 3.36 2ysbA1 HIS 40 HB2 -0.17 0.02 0.17 -0.04 3.26 3.24 2ysbA1 HIS 40 HB3 -0.20 -0.21 0.06 -0.04 3.20 2.80 2ysbA1 HIS 40 HD2 -0.44 0.00 -0.01 -0.04 6.97 6.49 2ysbA1 HIS 40 HE1 -0.30 0.13 -0.36 -0.04 7.75 7.17 2ysbA1 PRO 41 HA -0.34 0.18 0.37 -0.51 4.44 4.15 2ysbA1 PRO 41 HB2 -1.03 0.10 -0.05 -0.04 2.28 1.26 2ysbA1 PRO 41 HB3 -1.57 0.04 0.05 -0.04 2.02 0.50 2ysbA1 PRO 41 HG2 -1.24 0.03 -0.00 -0.04 2.03 0.78 2ysbA1 PRO 41 HG3 -2.62 0.04 0.01 -0.04 2.03 -0.58 2ysbA1 PRO 41 HD2 -2.20 0.01 0.17 -0.04 3.68 1.62 2ysbA1 PRO 41 HD3 -1.04 0.20 0.14 -0.04 3.65 2.91 2ysbA1 LEU 42 H -0.02 -0.03 -0.35 -0.55 8.37 7.42 2ysbA1 LEU 42 HA -0.13 0.20 0.55 -0.75 4.35 4.22 2ysbA1 LEU 42 HB2 0.01 -0.08 -0.11 -0.04 1.64 1.42 2ysbA1 LEU 42 HB3 -0.08 0.01 -0.04 -0.04 1.64 1.48 2ysbA1 LEU 42 HG -0.15 -0.08 -0.13 -0.04 1.64 1.24 2ysbA1 LEU 42 HD13 -0.05 0.03 -0.21 -0.04 0.93 0.66 2ysbA1 LEU 42 HD23 -0.21 0.03 -0.14 -0.04 0.89 0.53 2ysbA1 GLU 43 H 0.02 -0.06 -0.37 -0.55 8.60 7.64 2ysbA1 GLU 43 HA -0.04 0.04 0.32 -0.75 4.29 3.85 2ysbA1 GLU 43 HB2 0.04 0.13 0.08 -0.04 2.09 2.30 2ysbA1 GLU 43 HB3 0.02 0.04 -0.05 -0.04 1.99 1.95 2ysbA1 GLU 43 HG2 -0.12 -0.08 -0.01 -0.04 2.34 2.10 2ysbA1 GLU 43 HG3 0.03 -0.08 0.06 -0.04 2.34 2.31 2ysbA1 SER 44 H -0.00 0.29 -0.25 -0.55 8.46 7.96 2ysbA1 SER 44 HA 0.01 0.04 0.63 -0.75 4.49 4.42 2ysbA1 SER 44 HB2 0.05 -0.07 -0.00 -0.04 3.95 3.89 2ysbA1 SER 44 HB3 0.04 0.08 0.05 -0.04 3.93 4.06 2ysbA1 GLY 45 H -0.00 0.12 0.08 -0.55 8.43 8.09 2ysbA1 GLY 45 HA2 -0.01 -0.06 0.32 -0.51 4.01 3.75 2ysbA1 GLY 45 HA3 -0.00 0.00 0.28 -0.51 4.01 3.78 2ysbA1 PRO 46 HA -0.10 0.32 0.44 -0.51 4.44 4.59 2ysbA1 PRO 46 HB2 -0.07 -0.20 0.01 -0.04 2.28 1.98 2ysbA1 PRO 46 HB3 -0.08 0.12 0.17 -0.04 2.02 2.19 2ysbA1 PRO 46 HG2 -0.04 -0.21 0.14 -0.04 2.03 1.88 2ysbA1 PRO 46 HG3 -0.05 0.10 0.09 -0.04 2.03 2.13 2ysbA1 PRO 46 HD2 -0.03 -0.02 0.16 -0.04 3.68 3.75 2ysbA1 PRO 46 HD3 -0.03 0.34 -0.09 -0.04 3.65 3.82 2ysbA1 SER 47 H -0.03 0.09 -0.03 -0.55 8.46 7.94 2ysbA1 SER 47 HA -0.02 -0.05 0.23 -0.75 4.49 3.89 2ysbA1 SER 47 HB2 -0.02 0.23 -0.12 -0.04 3.95 4.00 2ysbA1 SER 47 HB3 -0.01 -0.02 0.11 -0.04 3.93 3.96 2ysbA1 SER 48 H -0.04 -0.09 -0.32 -0.55 8.46 7.46 2ysbA1 SER 48 HA -0.04 0.26 0.74 -0.75 4.49 4.70 2ysbA1 SER 48 HB2 -0.08 0.09 -0.08 -0.04 3.95 3.84 2ysbA1 SER 48 HB3 -0.06 -0.13 0.03 -0.04 3.93 3.73 2ysbA1 GLY 49 H -0.03 0.01 -0.02 -0.55 8.43 7.83 2ysbA1 GLY 49 HA2 -0.02 0.31 0.72 -0.51 4.01 4.51 2ysbA1 GLY 49 HA3 -0.02 0.05 0.13 -0.51 4.01 3.65