============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 8 0.840 -14.985 -2.797 -3.786 -99.200 -91.000 PHE 11 1.000 -14.380 -12.946 1.015 -99.200 -91.000 HIS 18 0.900 -11.139 -7.725 -9.898 -99.200 -91.000 TYR 19 0.840 -17.898 -4.585 -9.514 -99.200 -91.000 PHE 31 1.000 -4.747 -18.088 -11.912 -99.200 -91.000 PHE 47 1.000 0.362 6.661 -16.187 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ysaA9 GLY 1 HA2 0.00 -0.05 0.13 -0.51 4.01 3.58 2ysaA9 GLY 1 HA3 0.00 -0.12 0.22 -0.51 4.01 3.60 2ysaA9 SER 2 H 0.00 0.04 0.05 -0.55 8.46 8.00 2ysaA9 SER 2 HA 0.00 0.04 0.47 -0.75 4.49 4.25 2ysaA9 SER 2 HB2 0.00 -0.04 0.08 -0.04 3.95 3.95 2ysaA9 SER 2 HB3 0.00 0.02 -0.09 -0.04 3.93 3.83 2ysaA9 SER 3 H 0.00 0.07 0.16 -0.55 8.46 8.14 2ysaA9 SER 3 HA 0.00 0.18 0.70 -0.75 4.49 4.63 2ysaA9 SER 3 HB2 0.00 0.05 0.07 -0.04 3.95 4.03 2ysaA9 SER 3 HB3 0.00 -0.03 0.09 -0.04 3.93 3.95 2ysaA9 GLY 4 H 0.00 0.16 0.15 -0.55 8.43 8.20 2ysaA9 GLY 4 HA2 0.00 -0.01 0.30 -0.51 4.01 3.79 2ysaA9 GLY 4 HA3 0.00 0.18 0.88 -0.51 4.01 4.57 2ysaA9 SER 5 H 0.01 0.18 0.13 -0.55 8.46 8.23 2ysaA9 SER 5 HA 0.01 0.17 0.93 -0.75 4.49 4.84 2ysaA9 SER 5 HB2 0.01 -0.02 0.00 -0.04 3.95 3.90 2ysaA9 SER 5 HB3 0.02 0.03 0.04 -0.04 3.93 3.97 2ysaA9 SER 6 H 0.01 0.15 0.10 -0.55 8.46 8.17 2ysaA9 SER 6 HA 0.01 0.10 0.36 -0.75 4.49 4.20 2ysaA9 SER 6 HB2 0.01 0.04 0.09 -0.04 3.95 4.04 2ysaA9 SER 6 HB3 0.01 -0.06 0.03 -0.04 3.93 3.87 2ysaA9 GLY 7 H 0.03 0.08 -0.12 -0.55 8.43 7.87 2ysaA9 GLY 7 HA2 0.06 0.09 0.23 -0.51 4.01 3.88 2ysaA9 GLY 7 HA3 -0.01 0.05 0.47 -0.51 4.01 4.01 2ysaA9 TYR 8 H -0.13 0.30 0.16 -0.55 8.29 8.07 2ysaA9 TYR 8 HA 0.00 0.10 0.47 -0.75 4.56 4.37 2ysaA9 TYR 8 HB2 -0.00 -0.01 0.12 -0.04 3.06 3.13 2ysaA9 TYR 8 HB3 -0.01 0.10 -0.37 -0.04 2.98 2.66 2ysaA9 TYR 8 HD2 0.01 0.04 -0.27 -0.04 7.15 6.88 2ysaA9 TYR 8 HE2 0.05 0.00 -0.20 -0.04 6.85 6.66 2ysaA9 THR 9 H 0.27 0.25 0.13 -0.55 8.28 8.39 2ysaA9 THR 9 HA -0.11 0.14 0.71 -0.75 4.39 4.37 2ysaA9 THR 9 HB 0.07 0.03 -0.17 -0.04 4.32 4.21 2ysaA9 THR 9 HG23 -0.03 0.03 -0.42 -0.04 1.22 0.76 2ysaA9 CYS 10 H -0.08 0.42 0.04 -0.55 8.50 8.33 2ysaA9 CYS 10 HA 0.16 -0.18 0.49 -0.75 4.58 4.29 2ysaA9 CYS 10 HB2 -0.45 0.34 0.03 -0.04 2.97 2.85 2ysaA9 CYS 10 HB3 -0.14 -0.20 0.30 -0.04 2.97 2.89 2ysaA9 PHE 11 H 0.25 0.05 0.31 -0.55 8.34 8.39 2ysaA9 PHE 11 HA 0.03 0.20 0.49 -0.75 4.62 4.59 2ysaA9 PHE 11 HB2 0.04 0.04 0.17 -0.04 3.15 3.35 2ysaA9 PHE 11 HB3 0.03 -0.05 0.10 -0.04 3.06 3.10 2ysaA9 PHE 11 HD2 0.02 -0.01 0.02 -0.04 7.28 7.27 2ysaA9 PHE 11 HE2 0.01 0.00 0.02 -0.04 7.38 7.37 2ysaA9 PHE 11 HZ 0.01 0.00 0.02 -0.04 7.32 7.31 2ysaA9 ARG 12 H 0.09 -0.18 -0.48 -0.55 8.46 7.34 2ysaA9 ARG 12 HA -0.08 0.20 0.63 -0.75 4.34 4.34 2ysaA9 ARG 12 HB2 0.08 -0.11 0.14 -0.04 1.90 1.97 2ysaA9 ARG 12 HB3 0.08 -0.12 0.12 -0.04 1.80 1.84 2ysaA9 ARG 12 HG2 0.02 0.09 -0.10 -0.04 1.67 1.64 2ysaA9 ARG 12 HG3 0.01 0.03 0.04 -0.04 1.67 1.70 2ysaA9 ARG 12 HD2 0.05 0.06 0.07 -0.04 3.22 3.36 2ysaA9 ARG 12 HD3 0.06 -0.08 0.02 -0.04 3.22 3.17 2ysaA9 CYS 13 H 0.07 -0.13 0.04 -0.55 8.50 7.94 2ysaA9 CYS 13 HA -0.02 0.31 0.84 -0.75 4.58 4.95 2ysaA9 CYS 13 HB2 0.07 0.15 0.04 -0.04 2.97 3.19 2ysaA9 CYS 13 HB3 0.09 -0.01 0.02 -0.04 2.97 3.02 2ysaA9 GLY 14 H 0.03 -0.17 0.06 -0.55 8.43 7.80 2ysaA9 GLY 14 HA2 0.03 0.17 0.26 -0.51 4.01 3.95 2ysaA9 GLY 14 HA3 0.00 0.21 0.80 -0.51 4.01 4.52 2ysaA9 LYS 15 H -0.02 -0.06 0.18 -0.55 8.42 7.96 2ysaA9 LYS 15 HA 0.00 0.28 0.98 -0.75 4.32 4.82 2ysaA9 LYS 15 HB2 0.21 -0.14 0.09 -0.04 1.87 2.00 2ysaA9 LYS 15 HB3 0.11 0.11 0.04 -0.04 1.79 2.01 2ysaA9 LYS 15 HG2 0.06 0.07 -0.57 -0.04 1.46 0.98 2ysaA9 LYS 15 HG3 0.12 -0.02 -0.12 -0.04 1.46 1.40 2ysaA9 LYS 15 HD2 0.05 0.03 0.06 -0.04 1.69 1.79 2ysaA9 LYS 15 HD3 0.05 0.03 -0.04 -0.04 1.68 1.69 2ysaA9 LYS 15 HE2 0.09 -0.02 -0.04 -0.04 2.99 2.98 2ysaA9 LYS 15 HE3 0.08 -0.00 -0.01 -0.04 2.99 3.01 2ysaA9 PRO 16 HA -0.18 0.02 0.57 -0.51 4.44 4.34 2ysaA9 PRO 16 HB2 -0.08 0.03 0.14 -0.04 2.28 2.33 2ysaA9 PRO 16 HB3 -0.09 0.06 0.17 -0.04 2.02 2.11 2ysaA9 PRO 16 HG2 -0.02 0.08 0.03 -0.04 2.03 2.09 2ysaA9 PRO 16 HG3 -0.03 0.07 0.08 -0.04 2.03 2.11 2ysaA9 PRO 16 HD2 -0.00 0.13 0.25 -0.04 3.68 4.02 2ysaA9 PRO 16 HD3 -0.02 0.19 0.16 -0.04 3.65 3.94 2ysaA9 GLY 17 H -0.15 0.17 0.16 -0.55 8.43 8.07 2ysaA9 GLY 17 HA2 -0.00 0.02 0.42 -0.51 4.01 3.94 2ysaA9 GLY 17 HA3 0.05 0.17 0.63 -0.51 4.01 4.35 2ysaA9 HIS 18 H -0.17 0.30 -0.70 -0.55 8.41 7.30 2ysaA9 HIS 18 HA 0.12 0.18 0.82 -0.75 4.63 4.99 2ysaA9 HIS 18 HB2 -0.18 0.04 -0.03 -0.04 3.26 3.05 2ysaA9 HIS 18 HB3 -0.04 0.05 -0.14 -0.04 3.20 3.03 2ysaA9 HIS 18 HD2 -0.03 0.10 -0.45 -0.04 6.97 6.55 2ysaA9 HIS 18 HE1 0.02 -0.01 0.01 -0.04 7.75 7.73 2ysaA9 TYR 19 H -0.39 0.19 0.09 -0.55 8.29 7.63 2ysaA9 TYR 19 HA 0.25 0.21 0.83 -0.75 4.56 5.10 2ysaA9 TYR 19 HB2 0.04 -0.13 0.06 -0.04 3.06 3.00 2ysaA9 TYR 19 HB3 0.08 0.14 -0.00 -0.04 2.98 3.15 2ysaA9 TYR 19 HD2 0.15 -0.05 -0.06 -0.04 7.15 7.16 2ysaA9 TYR 19 HE2 0.08 0.10 -0.01 -0.04 6.85 6.97 2ysaA9 ILE 20 H 0.22 0.20 0.19 -0.55 8.25 8.31 2ysaA9 ILE 20 HA 0.15 0.03 0.39 -0.75 4.18 4.00 2ysaA9 ILE 20 HB 0.18 -0.19 0.19 -0.04 1.89 2.02 2ysaA9 ILE 20 HG12 0.10 0.08 -0.18 -0.04 1.49 1.45 2ysaA9 ILE 20 HG13 0.09 0.01 0.10 -0.04 1.21 1.37 2ysaA9 ILE 20 HG23 0.13 0.03 0.05 -0.04 0.93 1.10 2ysaA9 ILE 20 HD13 0.13 0.03 -0.11 -0.04 0.88 0.90 2ysaA9 LYS 21 H 0.24 -0.04 -0.43 -0.55 8.42 7.63 2ysaA9 LYS 21 HA 0.08 0.18 0.55 -0.75 4.32 4.38 2ysaA9 LYS 21 HB2 0.37 0.03 -0.05 -0.04 1.87 2.18 2ysaA9 LYS 21 HB3 0.14 0.08 0.07 -0.04 1.79 2.03 2ysaA9 LYS 21 HG2 0.13 -0.01 -0.02 -0.04 1.46 1.52 2ysaA9 LYS 21 HG3 0.29 -0.10 0.02 -0.04 1.46 1.63 2ysaA9 LYS 21 HD2 0.03 0.00 -0.00 -0.04 1.69 1.68 2ysaA9 LYS 21 HD3 0.10 0.03 -0.01 -0.04 1.68 1.77 2ysaA9 LYS 21 HE2 0.06 -0.01 -0.01 -0.04 2.99 3.00 2ysaA9 LYS 21 HE3 0.03 0.02 -0.00 -0.04 2.99 2.99 2ysaA9 ASN 22 H -0.26 0.02 -0.18 -0.55 8.53 7.55 2ysaA9 ASN 22 HA -0.19 0.24 0.75 -0.75 4.76 4.81 2ysaA9 ASN 22 HB2 -0.98 0.01 0.05 -0.04 2.88 1.92 2ysaA9 ASN 22 HB3 -1.68 -0.28 0.17 -0.04 2.79 0.96 2ysaA9 ASN 22 HD21 -0.10 0.00 0.06 -0.04 7.03 6.95 2ysaA9 ASN 22 HD22 -0.14 0.05 0.08 -0.04 7.74 7.69 2ysaA9 CYS 23 H -0.01 0.12 -0.62 -0.55 8.50 7.44 2ysaA9 CYS 23 HA -0.25 0.07 0.43 -0.75 4.58 4.07 2ysaA9 CYS 23 HB2 0.18 -0.10 0.03 -0.04 2.97 3.04 2ysaA9 CYS 23 HB3 0.04 0.08 0.04 -0.04 2.97 3.10 2ysaA9 PRO 24 HA -0.10 0.14 0.40 -0.51 4.44 4.36 2ysaA9 PRO 24 HB2 -0.10 0.06 -0.07 -0.04 2.28 2.13 2ysaA9 PRO 24 HB3 -0.15 0.07 0.08 -0.04 2.02 1.98 2ysaA9 PRO 24 HG2 -0.15 -0.05 0.10 -0.04 2.03 1.89 2ysaA9 PRO 24 HG3 -0.27 0.09 0.07 -0.04 2.03 1.88 2ysaA9 PRO 24 HD2 -0.56 0.01 0.21 -0.04 3.68 3.30 2ysaA9 PRO 24 HD3 -0.71 0.25 0.23 -0.04 3.65 3.38 2ysaA9 THR 25 H -0.05 0.12 -0.07 -0.55 8.28 7.73 2ysaA9 THR 25 HA 0.03 0.05 0.19 -0.75 4.39 3.90 2ysaA9 THR 25 HB 0.11 0.15 -0.04 -0.04 4.32 4.50 2ysaA9 THR 25 HG23 0.09 -0.00 -0.02 -0.04 1.22 1.26 2ysaA9 ASN 26 H -0.01 0.04 -0.86 -0.55 8.53 7.16 2ysaA9 ASN 26 HA 0.01 -0.03 0.30 -0.75 4.76 4.29 2ysaA9 ASN 26 HB2 -0.02 0.19 0.07 -0.04 2.88 3.09 2ysaA9 ASN 26 HB3 -0.00 -0.04 -0.02 -0.04 2.79 2.69 2ysaA9 ASN 26 HD21 -0.00 0.18 -0.06 -0.04 7.03 7.11 2ysaA9 ASN 26 HD22 0.02 0.04 0.07 -0.04 7.74 7.83 2ysaA9 GLY 27 H -0.02 0.51 -0.19 -0.55 8.43 8.18 2ysaA9 GLY 27 HA2 -0.00 0.10 0.71 -0.51 4.01 4.31 2ysaA9 GLY 27 HA3 -0.02 -0.08 0.38 -0.51 4.01 3.78 2ysaA9 ASP 28 H 0.01 0.52 -0.38 -0.55 8.40 8.00 2ysaA9 ASP 28 HA -0.01 0.13 0.88 -0.75 4.63 4.87 2ysaA9 ASP 28 HB2 0.01 -0.13 0.08 -0.04 2.71 2.64 2ysaA9 ASP 28 HB3 0.01 -0.09 -0.04 -0.04 2.70 2.53 2ysaA9 LYS 29 H 0.02 0.22 0.11 -0.55 8.42 8.21 2ysaA9 LYS 29 HA 0.03 0.13 0.81 -0.75 4.32 4.55 2ysaA9 LYS 29 HB2 0.01 -0.01 0.02 -0.04 1.87 1.85 2ysaA9 LYS 29 HB3 0.02 -0.02 -0.02 -0.04 1.79 1.72 2ysaA9 LYS 29 HG2 0.01 -0.04 -0.05 -0.04 1.46 1.33 2ysaA9 LYS 29 HG3 0.01 0.16 -0.02 -0.04 1.46 1.57 2ysaA9 LYS 29 HD2 -0.00 -0.03 -0.76 -0.04 1.69 0.86 2ysaA9 LYS 29 HD3 -0.01 -0.03 -0.16 -0.04 1.68 1.44 2ysaA9 LYS 29 HE2 0.00 0.01 -0.10 -0.04 2.99 2.86 2ysaA9 LYS 29 HE3 -0.01 0.06 -0.14 -0.04 2.99 2.86 2ysaA9 ASN 30 H 0.05 0.18 0.10 -0.55 8.53 8.31 2ysaA9 ASN 30 HA 0.05 0.01 0.30 -0.75 4.76 4.36 2ysaA9 ASN 30 HB2 0.06 0.14 -0.30 -0.04 2.88 2.73 2ysaA9 ASN 30 HB3 0.07 -0.01 0.26 -0.04 2.79 3.07 2ysaA9 ASN 30 HD21 0.03 0.02 0.02 -0.04 7.03 7.06 2ysaA9 ASN 30 HD22 0.02 -0.00 0.01 -0.04 7.74 7.72 2ysaA9 PHE 31 H 0.12 0.12 -0.38 -0.55 8.34 7.65 2ysaA9 PHE 31 HA -0.01 0.04 0.63 -0.75 4.62 4.53 2ysaA9 PHE 31 HB2 -0.01 0.16 -0.35 -0.04 3.15 2.90 2ysaA9 PHE 31 HB3 -0.01 -0.00 -0.05 -0.04 3.06 2.95 2ysaA9 PHE 31 HD2 -0.01 0.08 -0.10 -0.04 7.28 7.21 2ysaA9 PHE 31 HE2 -0.00 0.03 -0.09 -0.04 7.38 7.28 2ysaA9 PHE 31 HZ -0.00 0.06 -0.03 -0.04 7.32 7.30 2ysaA9 GLU 32 H -0.26 0.05 0.02 -0.55 8.60 7.87 2ysaA9 GLU 32 HA -0.05 0.22 0.76 -0.75 4.29 4.46 2ysaA9 GLU 32 HB2 -0.13 -0.09 0.15 -0.04 2.09 1.97 2ysaA9 GLU 32 HB3 -0.10 0.10 -0.01 -0.04 1.99 1.94 2ysaA9 GLU 32 HG2 -0.04 0.07 -0.02 -0.04 2.34 2.31 2ysaA9 GLU 32 HG3 -0.04 -0.07 -0.15 -0.04 2.34 2.04 2ysaA9 SER 33 H -0.30 -0.11 0.15 -0.55 8.46 7.65 2ysaA9 SER 33 HA -0.14 0.27 0.96 -0.75 4.49 4.82 2ysaA9 SER 33 HB2 -0.12 0.03 0.01 -0.04 3.95 3.83 2ysaA9 SER 33 HB3 -0.15 -0.12 0.10 -0.04 3.93 3.72 2ysaA9 GLY 34 H -0.50 -0.21 0.11 -0.55 8.43 7.28 2ysaA9 GLY 34 HA2 -0.55 -0.00 0.37 -0.51 4.01 3.31 2ysaA9 GLY 34 HA3 -0.59 0.15 0.37 -0.51 4.01 3.43 2ysaA9 PRO 35 HA -0.02 0.00 0.46 -0.51 4.44 4.37 2ysaA9 PRO 35 HB2 0.03 0.08 -0.04 -0.04 2.28 2.31 2ysaA9 PRO 35 HB3 0.01 -0.01 0.10 -0.04 2.02 2.08 2ysaA9 PRO 35 HG2 0.10 0.04 0.10 -0.04 2.03 2.24 2ysaA9 PRO 35 HG3 0.08 0.03 0.08 -0.04 2.03 2.17 2ysaA9 PRO 35 HD2 0.23 0.11 0.20 -0.04 3.68 4.19 2ysaA9 PRO 35 HD3 0.02 0.07 0.18 -0.04 3.65 3.88 2ysaA9 ARG 36 H -0.00 0.07 0.18 -0.55 8.46 8.15 2ysaA9 ARG 36 HA 0.03 0.12 0.58 -0.75 4.34 4.31 2ysaA9 ARG 36 HB2 0.00 -0.07 0.10 -0.04 1.90 1.89 2ysaA9 ARG 36 HB3 0.01 0.08 0.01 -0.04 1.80 1.86 2ysaA9 ARG 36 HG2 0.01 0.08 -0.02 -0.04 1.67 1.70 2ysaA9 ARG 36 HG3 -0.01 0.00 0.04 -0.04 1.67 1.66 2ysaA9 ARG 36 HD2 0.01 0.00 0.02 -0.04 3.22 3.20 2ysaA9 ARG 36 HD3 -0.00 0.07 0.03 -0.04 3.22 3.28 2ysaA9 ILE 37 H 0.03 0.15 0.14 -0.55 8.25 8.02 2ysaA9 ILE 37 HA 0.02 0.11 0.71 -0.75 4.18 4.26 2ysaA9 ILE 37 HB 0.03 0.05 0.04 -0.04 1.89 1.96 2ysaA9 ILE 37 HG12 0.02 0.09 -0.01 -0.04 1.49 1.55 2ysaA9 ILE 37 HG13 0.01 -0.25 0.02 -0.04 1.21 0.95 2ysaA9 ILE 37 HG23 0.02 0.04 -0.06 -0.04 0.93 0.89 2ysaA9 ILE 37 HD13 0.02 0.01 0.04 -0.04 0.88 0.91 2ysaA9 LYS 38 H 0.01 0.08 0.13 -0.55 8.42 8.09 2ysaA9 LYS 38 HA 0.01 0.16 0.56 -0.75 4.32 4.30 2ysaA9 LYS 38 HB2 0.01 0.04 0.08 -0.04 1.87 1.95 2ysaA9 LYS 38 HB3 0.01 -0.07 0.13 -0.04 1.79 1.82 2ysaA9 LYS 38 HG2 0.00 -0.01 -0.16 -0.04 1.46 1.26 2ysaA9 LYS 38 HG3 0.00 0.02 0.01 -0.04 1.46 1.46 2ysaA9 LYS 38 HD2 0.00 0.00 0.00 -0.04 1.69 1.66 2ysaA9 LYS 38 HD3 0.00 -0.01 -0.04 -0.04 1.68 1.59 2ysaA9 LYS 38 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 2ysaA9 LYS 38 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 2ysaA9 LYS 39 H 0.01 0.00 0.04 -0.55 8.42 7.92 2ysaA9 LYS 39 HA 0.01 0.02 0.39 -0.75 4.32 3.98 2ysaA9 LYS 39 HB2 0.01 -0.03 0.10 -0.04 1.87 1.91 2ysaA9 LYS 39 HB3 0.01 -0.02 0.08 -0.04 1.79 1.82 2ysaA9 LYS 39 HG2 0.01 -0.01 -0.07 -0.04 1.46 1.34 2ysaA9 LYS 39 HG3 0.01 0.14 -0.37 -0.04 1.46 1.19 2ysaA9 LYS 39 HD2 0.00 0.05 -0.03 -0.04 1.69 1.67 2ysaA9 LYS 39 HD3 0.00 -0.03 0.02 -0.04 1.68 1.63 2ysaA9 LYS 39 HE2 0.00 -0.00 -0.00 -0.04 2.99 2.94 2ysaA9 LYS 39 HE3 0.00 -0.04 0.01 -0.04 2.99 2.91 2ysaA9 SER 40 H 0.01 0.10 0.21 -0.55 8.46 8.24 2ysaA9 SER 40 HA 0.01 0.03 0.41 -0.75 4.49 4.19 2ysaA9 SER 40 HB2 0.01 -0.03 0.02 -0.04 3.95 3.91 2ysaA9 SER 40 HB3 0.01 0.06 0.15 -0.04 3.93 4.11 2ysaA9 THR 41 H 0.01 0.13 0.19 -0.55 8.28 8.06 2ysaA9 THR 41 HA 0.01 0.10 0.49 -0.75 4.39 4.25 2ysaA9 THR 41 HB 0.02 0.13 -0.10 -0.04 4.32 4.33 2ysaA9 THR 41 HG23 0.02 0.00 -0.03 -0.04 1.22 1.17 2ysaA9 GLY 42 H 0.02 0.03 -0.02 -0.55 8.43 7.91 2ysaA9 GLY 42 HA2 0.01 -0.03 0.30 -0.51 4.01 3.78 2ysaA9 GLY 42 HA3 0.02 0.11 0.59 -0.51 4.01 4.22 2ysaA9 ILE 43 H 0.03 0.23 0.15 -0.55 8.25 8.11 2ysaA9 ILE 43 HA 0.04 0.07 0.50 -0.75 4.18 4.04 2ysaA9 ILE 43 HB 0.11 0.12 -0.05 -0.04 1.89 2.03 2ysaA9 ILE 43 HG12 0.09 -0.08 0.02 -0.04 1.49 1.48 2ysaA9 ILE 43 HG13 0.05 0.04 0.09 -0.04 1.21 1.36 2ysaA9 ILE 43 HG23 0.08 -0.02 0.06 -0.04 0.93 1.00 2ysaA9 ILE 43 HD13 0.13 -0.01 -0.35 -0.04 0.88 0.61 2ysaA9 PRO 44 HA 0.03 0.09 0.31 -0.51 4.44 4.36 2ysaA9 PRO 44 HB2 0.02 -0.12 0.14 -0.04 2.28 2.28 2ysaA9 PRO 44 HB3 0.03 0.04 0.11 -0.04 2.02 2.17 2ysaA9 PRO 44 HG2 0.02 0.24 0.05 -0.04 2.03 2.31 2ysaA9 PRO 44 HG3 0.02 -0.01 0.08 -0.04 2.03 2.09 2ysaA9 PRO 44 HD2 0.05 0.15 0.20 -0.04 3.68 4.03 2ysaA9 PRO 44 HD3 0.03 0.13 0.20 -0.04 3.65 3.96 2ysaA9 ARG 45 H 0.02 0.11 0.10 -0.55 8.46 8.13 2ysaA9 ARG 45 HA 0.02 0.05 0.31 -0.75 4.34 3.97 2ysaA9 ARG 45 HB2 0.00 0.02 0.02 -0.04 1.90 1.90 2ysaA9 ARG 45 HB3 0.00 0.00 0.13 -0.04 1.80 1.89 2ysaA9 ARG 45 HG2 -0.00 -0.02 0.08 -0.04 1.67 1.69 2ysaA9 ARG 45 HG3 -0.01 -0.01 -0.05 -0.04 1.67 1.56 2ysaA9 ARG 45 HD2 -0.01 0.01 -0.04 -0.04 3.22 3.14 2ysaA9 ARG 45 HD3 -0.01 0.00 0.01 -0.04 3.22 3.18 2ysaA9 SER 46 H 0.00 0.01 -0.64 -0.55 8.46 7.29 2ysaA9 SER 46 HA 0.01 0.14 0.90 -0.75 4.49 4.79 2ysaA9 SER 46 HB2 -0.06 -0.06 -0.15 -0.04 3.95 3.64 2ysaA9 SER 46 HB3 -0.11 0.06 -0.10 -0.04 3.93 3.74 2ysaA9 PHE 47 H -0.03 0.10 0.11 -0.55 8.34 7.98 2ysaA9 PHE 47 HA 0.00 0.12 0.55 -0.75 4.62 4.54 2ysaA9 PHE 47 HB2 0.00 -0.00 0.02 -0.04 3.15 3.13 2ysaA9 PHE 47 HB3 0.00 0.06 0.08 -0.04 3.06 3.16 2ysaA9 PHE 47 HD2 0.00 0.05 0.00 -0.04 7.28 7.29 2ysaA9 PHE 47 HE2 0.00 0.02 0.04 -0.04 7.38 7.40 2ysaA9 PHE 47 HZ 0.00 0.01 0.03 -0.04 7.32 7.32 2ysaA9 MET 48 H -1.41 0.01 0.05 -0.55 8.47 6.57 2ysaA9 MET 48 HA -0.07 0.09 0.63 -0.75 4.52 4.41 2ysaA9 MET 48 HB2 -0.54 -0.04 0.10 -0.04 2.15 1.63 2ysaA9 MET 48 HB3 -0.41 -0.01 0.05 -0.04 2.03 1.62 2ysaA9 MET 48 HG2 -0.06 -0.02 -0.01 -0.04 2.63 2.49 2ysaA9 MET 48 HG3 -0.08 0.20 -0.04 -0.04 2.56 2.60 2ysaA9 MET 48 HE3 0.20 -0.01 -0.01 -0.04 2.10 2.25 2ysaA9 MET 49 H -0.05 0.12 0.16 -0.55 8.47 8.16 2ysaA9 MET 49 HA -0.07 0.18 0.78 -0.75 4.52 4.66 2ysaA9 MET 49 HB2 -0.01 -0.12 0.16 -0.04 2.15 2.13 2ysaA9 MET 49 HB3 -0.02 0.10 0.01 -0.04 2.03 2.08 2ysaA9 MET 49 HG2 -0.00 0.05 0.09 -0.04 2.63 2.73 2ysaA9 MET 49 HG3 -0.01 0.00 -0.11 -0.04 2.56 2.41 2ysaA9 MET 49 HE3 0.01 0.01 0.03 -0.04 2.10 2.11 2ysaA9 GLU 50 H -0.02 0.14 0.14 -0.55 8.60 8.31 2ysaA9 GLU 50 HA -0.01 0.04 0.29 -0.75 4.29 3.86 2ysaA9 GLU 50 HB2 -0.01 -0.07 -0.25 -0.04 2.09 1.72 2ysaA9 GLU 50 HB3 -0.02 0.17 0.23 -0.04 1.99 2.33 2ysaA9 GLU 50 HG2 -0.00 -0.00 0.06 -0.04 2.34 2.35 2ysaA9 GLU 50 HG3 -0.00 -0.02 0.02 -0.04 2.34 2.30 2ysaA9 VAL 51 H -0.04 -0.03 -0.19 -0.55 8.24 7.44 2ysaA9 VAL 51 HA -0.04 0.02 0.33 -0.75 4.13 3.68 2ysaA9 VAL 51 HB -0.04 0.07 0.00 -0.04 2.12 2.11 2ysaA9 VAL 51 HG13 -0.09 -0.02 -0.07 -0.04 0.97 0.75 2ysaA9 VAL 51 HG23 -0.03 -0.02 0.03 -0.04 0.95 0.89 2ysaA9 LYS 52 H -0.02 0.05 0.16 -0.55 8.42 8.06 2ysaA9 LYS 52 HA -0.01 0.08 0.38 -0.75 4.32 4.01 2ysaA9 LYS 52 HB2 -0.01 -0.04 0.08 -0.04 1.87 1.86 2ysaA9 LYS 52 HB3 -0.01 0.05 0.07 -0.04 1.79 1.85 2ysaA9 LYS 52 HG2 -0.01 -0.00 0.05 -0.04 1.46 1.46 2ysaA9 LYS 52 HG3 -0.01 0.02 0.07 -0.04 1.46 1.49 2ysaA9 LYS 52 HD2 -0.02 0.03 0.14 -0.04 1.69 1.81 2ysaA9 LYS 52 HD3 -0.01 -0.03 0.06 -0.04 1.68 1.65 2ysaA9 LYS 52 HE2 -0.00 -0.04 0.02 -0.04 2.99 2.93 2ysaA9 LYS 52 HE3 -0.01 0.03 0.03 -0.04 2.99 3.00 2ysaA9 ASP 53 H -0.01 0.17 0.16 -0.55 8.40 8.17 2ysaA9 ASP 53 HA -0.01 0.25 0.90 -0.75 4.63 5.02 2ysaA9 ASP 53 HB2 -0.01 -0.08 0.06 -0.04 2.71 2.64 2ysaA9 ASP 53 HB3 -0.01 0.10 -0.07 -0.04 2.70 2.68 2ysaA9 PRO 54 HA -0.00 0.11 0.43 -0.51 4.44 4.46 2ysaA9 PRO 54 HB2 -0.00 0.05 -0.04 -0.04 2.28 2.25 2ysaA9 PRO 54 HB3 -0.01 0.04 0.08 -0.04 2.02 2.09 2ysaA9 PRO 54 HG2 -0.01 -0.03 0.09 -0.04 2.03 2.04 2ysaA9 PRO 54 HG3 -0.01 0.07 0.07 -0.04 2.03 2.13 2ysaA9 PRO 54 HD2 -0.01 0.08 0.22 -0.04 3.68 3.94 2ysaA9 PRO 54 HD3 -0.01 0.21 0.16 -0.04 3.65 3.97 2ysaA9 ASN 55 H -0.00 0.08 -0.16 -0.55 8.53 7.90 2ysaA9 ASN 55 HA -0.00 0.22 0.52 -0.75 4.76 4.74 2ysaA9 ASN 55 HB2 -0.00 0.00 -0.01 -0.04 2.88 2.83 2ysaA9 ASN 55 HB3 -0.00 0.00 0.04 -0.04 2.79 2.79 2ysaA9 ASN 55 HD21 -0.00 -0.00 -0.01 -0.04 7.03 6.97 2ysaA9 ASN 55 HD22 -0.00 -0.00 0.00 -0.04 7.74 7.70