============================================================================= 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 -14.948 -2.861 -3.752 -99.200 -91.000 PHE 11 1.000 -14.366 -13.152 0.843 -99.200 -91.000 HIS 18 0.900 -11.166 -7.628 -9.909 -99.200 -91.000 TYR 19 0.840 -17.958 -4.550 -9.440 -99.200 -91.000 PHE 31 1.000 -9.313 -18.950 -10.477 -99.200 -91.000 PHE 47 1.000 4.469 -2.504 8.675 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ysaA1 GLY 1 HA2 0.09 -0.09 0.20 -0.51 4.01 3.69 2ysaA1 GLY 1 HA3 0.12 -0.03 0.11 -0.51 4.01 3.71 2ysaA1 SER 2 H 0.05 0.09 0.08 -0.55 8.46 8.13 2ysaA1 SER 2 HA 0.03 0.20 0.88 -0.75 4.49 4.85 2ysaA1 SER 2 HB2 0.02 -0.03 0.07 -0.04 3.95 3.97 2ysaA1 SER 2 HB3 0.02 -0.06 -0.09 -0.04 3.93 3.76 2ysaA1 SER 3 H 0.02 0.20 0.12 -0.55 8.46 8.26 2ysaA1 SER 3 HA 0.03 0.25 0.95 -0.75 4.49 4.96 2ysaA1 SER 3 HB2 0.02 0.02 0.01 -0.04 3.95 3.96 2ysaA1 SER 3 HB3 0.03 0.05 -0.06 -0.04 3.93 3.90 2ysaA1 GLY 4 H 0.02 0.37 -0.08 -0.55 8.43 8.20 2ysaA1 GLY 4 HA2 0.01 0.05 0.26 -0.51 4.01 3.82 2ysaA1 GLY 4 HA3 0.01 0.11 0.63 -0.51 4.01 4.25 2ysaA1 SER 5 H -0.00 0.14 -0.06 -0.55 8.46 7.99 2ysaA1 SER 5 HA -0.01 0.05 0.32 -0.75 4.49 4.09 2ysaA1 SER 5 HB2 -0.02 -0.05 0.05 -0.04 3.95 3.90 2ysaA1 SER 5 HB3 -0.03 0.03 -0.03 -0.04 3.93 3.86 2ysaA1 SER 6 H -0.01 0.08 -0.26 -0.55 8.46 7.73 2ysaA1 SER 6 HA -0.02 0.21 0.92 -0.75 4.49 4.84 2ysaA1 SER 6 HB2 -0.04 -0.02 -0.07 -0.04 3.95 3.79 2ysaA1 SER 6 HB3 -0.07 -0.01 -0.04 -0.04 3.93 3.77 2ysaA1 GLY 7 H -0.02 0.14 0.13 -0.55 8.43 8.12 2ysaA1 GLY 7 HA2 0.04 0.07 0.38 -0.51 4.01 4.00 2ysaA1 GLY 7 HA3 0.05 -0.00 0.35 -0.51 4.01 3.90 2ysaA1 TYR 8 H -0.11 0.15 -0.01 -0.55 8.29 7.76 2ysaA1 TYR 8 HA 0.01 0.20 0.44 -0.75 4.56 4.46 2ysaA1 TYR 8 HB2 0.02 0.01 0.11 -0.04 3.06 3.15 2ysaA1 TYR 8 HB3 -0.00 0.08 -0.37 -0.04 2.98 2.65 2ysaA1 TYR 8 HD2 0.01 0.02 -0.23 -0.04 7.15 6.92 2ysaA1 TYR 8 HE2 0.04 -0.01 -0.19 -0.04 6.85 6.65 2ysaA1 THR 9 H 0.29 0.28 0.12 -0.55 8.28 8.43 2ysaA1 THR 9 HA -0.18 0.11 0.63 -0.75 4.39 4.19 2ysaA1 THR 9 HB 0.03 0.05 -0.20 -0.04 4.32 4.16 2ysaA1 THR 9 HG23 -0.08 0.02 -0.46 -0.04 1.22 0.67 2ysaA1 CYS 10 H -0.12 0.41 0.03 -0.55 8.50 8.27 2ysaA1 CYS 10 HA 0.14 -0.20 0.49 -0.75 4.58 4.26 2ysaA1 CYS 10 HB2 -0.48 0.30 -0.03 -0.04 2.97 2.73 2ysaA1 CYS 10 HB3 -0.18 -0.17 0.28 -0.04 2.97 2.86 2ysaA1 PHE 11 H 0.25 0.06 0.32 -0.55 8.34 8.42 2ysaA1 PHE 11 HA 0.04 0.19 0.44 -0.75 4.62 4.54 2ysaA1 PHE 11 HB2 0.04 0.05 0.18 -0.04 3.15 3.38 2ysaA1 PHE 11 HB3 0.04 -0.06 0.10 -0.04 3.06 3.09 2ysaA1 PHE 11 HD2 0.03 -0.02 0.00 -0.04 7.28 7.26 2ysaA1 PHE 11 HE2 0.02 0.04 0.03 -0.04 7.38 7.43 2ysaA1 PHE 11 HZ 0.02 0.01 0.03 -0.04 7.32 7.34 2ysaA1 ARG 12 H 0.11 -0.20 -0.55 -0.55 8.46 7.27 2ysaA1 ARG 12 HA 0.07 0.22 0.58 -0.75 4.34 4.45 2ysaA1 ARG 12 HB2 0.09 -0.09 0.12 -0.04 1.90 1.97 2ysaA1 ARG 12 HB3 0.06 -0.16 0.10 -0.04 1.80 1.76 2ysaA1 ARG 12 HG2 -0.01 0.06 -0.15 -0.04 1.67 1.53 2ysaA1 ARG 12 HG3 0.05 0.05 0.01 -0.04 1.67 1.74 2ysaA1 ARG 12 HD2 0.02 0.09 0.05 -0.04 3.22 3.33 2ysaA1 ARG 12 HD3 -0.04 -0.12 -0.04 -0.04 3.22 2.98 2ysaA1 CYS 13 H 0.06 -0.09 0.02 -0.55 8.50 7.94 2ysaA1 CYS 13 HA 0.08 0.25 0.75 -0.75 4.58 4.91 2ysaA1 CYS 13 HB2 0.10 0.12 -0.06 -0.04 2.97 3.10 2ysaA1 CYS 13 HB3 0.05 -0.03 -0.03 -0.04 2.97 2.92 2ysaA1 GLY 14 H 0.01 -0.11 0.01 -0.55 8.43 7.79 2ysaA1 GLY 14 HA2 -0.04 0.17 0.22 -0.51 4.01 3.86 2ysaA1 GLY 14 HA3 -0.04 0.17 0.70 -0.51 4.01 4.34 2ysaA1 LYS 15 H -0.05 -0.05 0.12 -0.55 8.42 7.89 2ysaA1 LYS 15 HA -0.03 0.28 0.94 -0.75 4.32 4.75 2ysaA1 LYS 15 HB2 0.18 -0.15 0.05 -0.04 1.87 1.91 2ysaA1 LYS 15 HB3 0.08 0.11 0.01 -0.04 1.79 1.95 2ysaA1 LYS 15 HG2 0.03 0.08 -0.63 -0.04 1.46 0.90 2ysaA1 LYS 15 HG3 0.08 -0.04 -0.17 -0.04 1.46 1.29 2ysaA1 LYS 15 HD2 0.02 0.01 0.04 -0.04 1.69 1.71 2ysaA1 LYS 15 HD3 0.02 0.09 -0.06 -0.04 1.68 1.68 2ysaA1 LYS 15 HE2 0.05 -0.03 -0.05 -0.04 2.99 2.92 2ysaA1 LYS 15 HE3 0.05 -0.01 -0.02 -0.04 2.99 2.96 2ysaA1 PRO 16 HA -0.22 0.03 0.54 -0.51 4.44 4.29 2ysaA1 PRO 16 HB2 -0.11 0.01 0.12 -0.04 2.28 2.27 2ysaA1 PRO 16 HB3 -0.13 0.07 0.15 -0.04 2.02 2.07 2ysaA1 PRO 16 HG2 -0.04 0.05 0.01 -0.04 2.03 2.00 2ysaA1 PRO 16 HG3 -0.06 0.07 0.06 -0.04 2.03 2.06 2ysaA1 PRO 16 HD2 -0.03 0.14 0.23 -0.04 3.68 3.97 2ysaA1 PRO 16 HD3 -0.06 0.20 0.14 -0.04 3.65 3.89 2ysaA1 GLY 17 H -0.16 0.16 0.15 -0.55 8.43 8.03 2ysaA1 GLY 17 HA2 -0.01 0.01 0.40 -0.51 4.01 3.89 2ysaA1 GLY 17 HA3 0.03 0.18 0.61 -0.51 4.01 4.32 2ysaA1 HIS 18 H -0.21 0.25 -0.70 -0.55 8.41 7.21 2ysaA1 HIS 18 HA 0.13 0.17 0.75 -0.75 4.63 4.93 2ysaA1 HIS 18 HB2 -0.20 0.03 -0.03 -0.04 3.26 3.02 2ysaA1 HIS 18 HB3 -0.05 0.07 -0.19 -0.04 3.20 2.99 2ysaA1 HIS 18 HD2 -0.07 0.06 -0.51 -0.04 6.97 6.42 2ysaA1 HIS 18 HE1 -0.02 -0.01 -0.02 -0.04 7.75 7.65 2ysaA1 TYR 19 H -0.36 0.20 0.08 -0.55 8.29 7.67 2ysaA1 TYR 19 HA 0.25 0.20 0.84 -0.75 4.56 5.10 2ysaA1 TYR 19 HB2 0.03 -0.10 0.04 -0.04 3.06 2.98 2ysaA1 TYR 19 HB3 0.06 0.13 -0.02 -0.04 2.98 3.11 2ysaA1 TYR 19 HD2 0.14 -0.05 -0.07 -0.04 7.15 7.12 2ysaA1 TYR 19 HE2 0.06 0.09 -0.02 -0.04 6.85 6.94 2ysaA1 ILE 20 H 0.21 0.20 0.18 -0.55 8.25 8.29 2ysaA1 ILE 20 HA 0.13 0.01 0.38 -0.75 4.18 3.94 2ysaA1 ILE 20 HB 0.18 -0.19 0.18 -0.04 1.89 2.02 2ysaA1 ILE 20 HG12 0.08 0.08 -0.18 -0.04 1.49 1.43 2ysaA1 ILE 20 HG13 0.09 0.00 0.08 -0.04 1.21 1.34 2ysaA1 ILE 20 HG23 0.10 0.04 0.04 -0.04 0.93 1.07 2ysaA1 ILE 20 HD13 0.18 0.03 -0.10 -0.04 0.88 0.95 2ysaA1 LYS 21 H 0.21 -0.03 -0.45 -0.55 8.42 7.59 2ysaA1 LYS 21 HA 0.05 0.16 0.49 -0.75 4.32 4.28 2ysaA1 LYS 21 HB2 0.34 0.03 -0.06 -0.04 1.87 2.14 2ysaA1 LYS 21 HB3 0.12 0.07 0.07 -0.04 1.79 2.01 2ysaA1 LYS 21 HG2 0.11 0.00 -0.01 -0.04 1.46 1.53 2ysaA1 LYS 21 HG3 0.31 -0.13 0.01 -0.04 1.46 1.61 2ysaA1 LYS 21 HD2 0.11 0.04 -0.01 -0.04 1.69 1.79 2ysaA1 LYS 21 HD3 0.05 0.05 -0.00 -0.04 1.68 1.73 2ysaA1 LYS 21 HE2 -0.03 0.01 -0.01 -0.04 2.99 2.93 2ysaA1 LYS 21 HE3 -0.04 -0.06 -0.01 -0.04 2.99 2.84 2ysaA1 ASN 22 H -0.30 0.12 -0.18 -0.55 8.53 7.62 2ysaA1 ASN 22 HA -0.21 0.24 0.77 -0.75 4.76 4.80 2ysaA1 ASN 22 HB2 -0.93 0.01 0.04 -0.04 2.88 1.95 2ysaA1 ASN 22 HB3 -1.50 -0.27 0.16 -0.04 2.79 1.14 2ysaA1 ASN 22 HD21 -0.12 0.00 0.05 -0.04 7.03 6.92 2ysaA1 ASN 22 HD22 -0.16 0.06 0.08 -0.04 7.74 7.68 2ysaA1 CYS 23 H -0.05 0.18 -0.57 -0.55 8.50 7.50 2ysaA1 CYS 23 HA -0.29 0.06 0.39 -0.75 4.58 3.99 2ysaA1 CYS 23 HB2 0.15 -0.15 -0.01 -0.04 2.97 2.92 2ysaA1 CYS 23 HB3 -0.02 0.16 0.06 -0.04 2.97 3.13 2ysaA1 PRO 24 HA -0.16 0.15 0.40 -0.51 4.44 4.32 2ysaA1 PRO 24 HB2 -0.14 0.06 -0.06 -0.04 2.28 2.09 2ysaA1 PRO 24 HB3 -0.19 0.08 0.08 -0.04 2.02 1.95 2ysaA1 PRO 24 HG2 -0.21 -0.07 0.10 -0.04 2.03 1.81 2ysaA1 PRO 24 HG3 -0.30 0.10 0.07 -0.04 2.03 1.85 2ysaA1 PRO 24 HD2 -0.55 0.00 0.19 -0.04 3.68 3.28 2ysaA1 PRO 24 HD3 -0.82 0.26 0.21 -0.04 3.65 3.25 2ysaA1 THR 25 H -0.21 0.12 -0.07 -0.55 8.28 7.57 2ysaA1 THR 25 HA -0.31 0.05 0.16 -0.75 4.39 3.53 2ysaA1 THR 25 HB -1.44 0.10 -0.07 -0.04 4.32 2.88 2ysaA1 THR 25 HG23 -0.15 0.00 -0.02 -0.04 1.22 1.01 2ysaA1 ASN 26 H -0.19 0.01 -1.09 -0.55 8.53 6.72 2ysaA1 ASN 26 HA -0.14 -0.00 0.29 -0.75 4.76 4.16 2ysaA1 ASN 26 HB2 -0.10 0.27 0.07 -0.04 2.88 3.08 2ysaA1 ASN 26 HB3 -0.07 -0.04 -0.05 -0.04 2.79 2.60 2ysaA1 ASN 26 HD21 -0.08 0.47 0.05 -0.04 7.03 7.43 2ysaA1 ASN 26 HD22 -0.03 0.15 0.11 -0.04 7.74 7.93 2ysaA1 GLY 27 H -0.11 0.51 -0.16 -0.55 8.43 8.13 2ysaA1 GLY 27 HA2 -0.04 0.10 0.65 -0.51 4.01 4.21 2ysaA1 GLY 27 HA3 -0.05 -0.06 0.36 -0.51 4.01 3.75 2ysaA1 ASP 28 H -0.08 0.61 -0.50 -0.55 8.40 7.89 2ysaA1 ASP 28 HA 0.01 0.02 0.64 -0.75 4.63 4.54 2ysaA1 ASP 28 HB2 -0.12 0.09 -0.13 -0.04 2.71 2.51 2ysaA1 ASP 28 HB3 0.09 -0.07 -0.22 -0.04 2.70 2.46 2ysaA1 LYS 29 H 0.07 0.07 0.10 -0.55 8.42 8.11 2ysaA1 LYS 29 HA 0.13 0.21 0.76 -0.75 4.32 4.67 2ysaA1 LYS 29 HB2 0.05 -0.06 0.16 -0.04 1.87 1.97 2ysaA1 LYS 29 HB3 0.05 0.02 0.00 -0.04 1.79 1.82 2ysaA1 LYS 29 HG2 0.04 -0.01 -0.10 -0.04 1.46 1.35 2ysaA1 LYS 29 HG3 0.03 -0.01 0.00 -0.04 1.46 1.44 2ysaA1 LYS 29 HD2 0.04 -0.02 0.02 -0.04 1.69 1.69 2ysaA1 LYS 29 HD3 0.05 0.09 0.00 -0.04 1.68 1.78 2ysaA1 LYS 29 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.93 2ysaA1 LYS 29 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.96 2ysaA1 ASN 30 H 0.10 0.04 0.08 -0.55 8.53 8.20 2ysaA1 ASN 30 HA -0.04 0.23 0.94 -0.75 4.76 5.13 2ysaA1 ASN 30 HB2 -0.01 0.03 0.02 -0.04 2.88 2.88 2ysaA1 ASN 30 HB3 0.03 -0.06 0.16 -0.04 2.79 2.87 2ysaA1 ASN 30 HD21 0.01 -0.04 0.03 -0.04 7.03 7.00 2ysaA1 ASN 30 HD22 -0.00 -0.01 -0.07 -0.04 7.74 7.62 2ysaA1 PHE 31 H -0.40 0.29 0.07 -0.55 8.34 7.75 2ysaA1 PHE 31 HA -0.01 0.14 0.84 -0.75 4.62 4.84 2ysaA1 PHE 31 HB2 -0.01 -0.06 0.07 -0.04 3.15 3.11 2ysaA1 PHE 31 HB3 -0.01 -0.01 -0.18 -0.04 3.06 2.82 2ysaA1 PHE 31 HD2 -0.00 0.01 -0.35 -0.04 7.28 6.90 2ysaA1 PHE 31 HE2 -0.00 0.05 -0.05 -0.04 7.38 7.34 2ysaA1 PHE 31 HZ 0.00 -0.03 -0.05 -0.04 7.32 7.20 2ysaA1 GLU 32 H 0.17 0.04 0.09 -0.55 8.60 8.36 2ysaA1 GLU 32 HA -0.03 0.07 0.42 -0.75 4.29 4.00 2ysaA1 GLU 32 HB2 0.02 0.04 0.09 -0.04 2.09 2.20 2ysaA1 GLU 32 HB3 0.04 -0.05 0.08 -0.04 1.99 2.02 2ysaA1 GLU 32 HG2 0.10 0.06 -0.40 -0.04 2.34 2.07 2ysaA1 GLU 32 HG3 0.05 0.10 -0.09 -0.04 2.34 2.36 2ysaA1 SER 33 H -0.01 0.14 0.10 -0.55 8.46 8.13 2ysaA1 SER 33 HA 0.03 0.16 0.92 -0.75 4.49 4.85 2ysaA1 SER 33 HB2 -0.04 -0.04 0.01 -0.04 3.95 3.83 2ysaA1 SER 33 HB3 -0.03 0.01 -0.01 -0.04 3.93 3.85 2ysaA1 GLY 34 H 0.02 0.10 0.14 -0.55 8.43 8.14 2ysaA1 GLY 34 HA2 -0.01 0.20 0.39 -0.51 4.01 4.09 2ysaA1 GLY 34 HA3 -0.01 -0.01 0.35 -0.51 4.01 3.83 2ysaA1 PRO 35 HA 0.00 0.05 0.47 -0.51 4.44 4.45 2ysaA1 PRO 35 HB2 -0.01 -0.02 0.03 -0.04 2.28 2.25 2ysaA1 PRO 35 HB3 -0.01 0.02 0.15 -0.04 2.02 2.13 2ysaA1 PRO 35 HG2 -0.01 0.03 0.19 -0.04 2.03 2.20 2ysaA1 PRO 35 HG3 -0.01 0.01 0.14 -0.04 2.03 2.12 2ysaA1 PRO 35 HD2 -0.01 0.14 0.25 -0.04 3.68 4.02 2ysaA1 PRO 35 HD3 -0.02 0.11 0.23 -0.04 3.65 3.93 2ysaA1 ARG 36 H -0.01 0.25 0.10 -0.55 8.46 8.25 2ysaA1 ARG 36 HA -0.00 0.16 0.59 -0.75 4.34 4.33 2ysaA1 ARG 36 HB2 -0.00 0.07 -0.01 -0.04 1.90 1.92 2ysaA1 ARG 36 HB3 -0.00 -0.19 0.18 -0.04 1.80 1.74 2ysaA1 ARG 36 HG2 -0.00 0.27 0.07 -0.04 1.67 1.97 2ysaA1 ARG 36 HG3 -0.00 -0.06 -0.40 -0.04 1.67 1.16 2ysaA1 ARG 36 HD2 -0.00 -0.05 -0.01 -0.04 3.22 3.12 2ysaA1 ARG 36 HD3 -0.00 -0.02 0.03 -0.04 3.22 3.19 2ysaA1 ILE 37 H -0.01 0.12 0.14 -0.55 8.25 7.96 2ysaA1 ILE 37 HA -0.01 0.14 0.44 -0.75 4.18 3.99 2ysaA1 ILE 37 HB -0.01 0.01 0.11 -0.04 1.89 1.96 2ysaA1 ILE 37 HG12 -0.01 -0.02 -0.06 -0.04 1.49 1.36 2ysaA1 ILE 37 HG13 -0.01 0.03 0.10 -0.04 1.21 1.28 2ysaA1 ILE 37 HG23 -0.01 0.00 -0.02 -0.04 0.93 0.86 2ysaA1 ILE 37 HD13 -0.01 -0.00 0.01 -0.04 0.88 0.83 2ysaA1 LYS 38 H -0.01 -0.02 -0.20 -0.55 8.42 7.65 2ysaA1 LYS 38 HA -0.00 0.08 0.62 -0.75 4.32 4.26 2ysaA1 LYS 38 HB2 -0.00 -0.01 0.03 -0.04 1.87 1.84 2ysaA1 LYS 38 HB3 0.00 0.02 -0.10 -0.04 1.79 1.67 2ysaA1 LYS 38 HG2 -0.00 -0.08 -0.03 -0.04 1.46 1.30 2ysaA1 LYS 38 HG3 -0.00 0.01 -0.02 -0.04 1.46 1.41 2ysaA1 LYS 38 HD2 -0.00 0.04 -0.01 -0.04 1.69 1.68 2ysaA1 LYS 38 HD3 -0.00 -0.00 -0.03 -0.04 1.68 1.60 2ysaA1 LYS 38 HE2 0.00 -0.01 -0.07 -0.04 2.99 2.87 2ysaA1 LYS 38 HE3 0.00 0.06 0.02 -0.04 2.99 3.02 2ysaA1 LYS 39 H -0.00 0.11 0.20 -0.55 8.42 8.17 2ysaA1 LYS 39 HA -0.00 0.20 0.77 -0.75 4.32 4.54 2ysaA1 LYS 39 HB2 -0.01 0.07 0.08 -0.04 1.87 1.97 2ysaA1 LYS 39 HB3 -0.00 -0.04 0.09 -0.04 1.79 1.80 2ysaA1 LYS 39 HG2 -0.00 -0.03 -0.04 -0.04 1.46 1.35 2ysaA1 LYS 39 HG3 -0.01 0.04 0.04 -0.04 1.46 1.50 2ysaA1 LYS 39 HD2 -0.01 0.01 -0.00 -0.04 1.69 1.65 2ysaA1 LYS 39 HD3 -0.01 0.02 0.00 -0.04 1.68 1.65 2ysaA1 LYS 39 HE2 0.00 -0.01 -0.05 -0.04 2.99 2.89 2ysaA1 LYS 39 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.93 2ysaA1 SER 40 H 0.00 0.17 0.18 -0.55 8.46 8.27 2ysaA1 SER 40 HA 0.01 0.13 0.54 -0.75 4.49 4.41 2ysaA1 SER 40 HB2 0.01 -0.14 0.10 -0.04 3.95 3.88 2ysaA1 SER 40 HB3 0.01 0.18 -0.14 -0.04 3.93 3.93 2ysaA1 THR 41 H 0.01 0.07 0.14 -0.55 8.28 7.96 2ysaA1 THR 41 HA 0.01 0.20 0.76 -0.75 4.39 4.61 2ysaA1 THR 41 HB 0.01 0.07 -0.00 -0.04 4.32 4.36 2ysaA1 THR 41 HG23 0.01 0.00 -0.07 -0.04 1.22 1.13 2ysaA1 GLY 42 H 0.01 -0.12 0.15 -0.55 8.43 7.93 2ysaA1 GLY 42 HA2 0.01 0.08 0.21 -0.51 4.01 3.80 2ysaA1 GLY 42 HA3 0.01 0.15 0.53 -0.51 4.01 4.18 2ysaA1 ILE 43 H 0.01 -0.02 0.18 -0.55 8.25 7.88 2ysaA1 ILE 43 HA 0.01 0.29 0.89 -0.75 4.18 4.62 2ysaA1 ILE 43 HB 0.01 0.02 -0.08 -0.04 1.89 1.80 2ysaA1 ILE 43 HG12 0.02 -0.21 0.04 -0.04 1.49 1.30 2ysaA1 ILE 43 HG13 0.03 0.02 -0.09 -0.04 1.21 1.12 2ysaA1 ILE 43 HG23 0.01 0.06 -0.13 -0.04 0.93 0.83 2ysaA1 ILE 43 HD13 0.03 0.02 -0.07 -0.04 0.88 0.82 2ysaA1 PRO 44 HA 0.01 0.11 0.44 -0.51 4.44 4.49 2ysaA1 PRO 44 HB2 0.01 0.06 -0.01 -0.04 2.28 2.29 2ysaA1 PRO 44 HB3 0.01 0.04 0.09 -0.04 2.02 2.12 2ysaA1 PRO 44 HG2 0.00 0.00 0.15 -0.04 2.03 2.15 2ysaA1 PRO 44 HG3 0.00 0.08 0.09 -0.04 2.03 2.17 2ysaA1 PRO 44 HD2 0.00 0.11 0.21 -0.04 3.68 3.97 2ysaA1 PRO 44 HD3 0.00 0.19 0.17 -0.04 3.65 3.97 2ysaA1 ARG 45 H 0.01 0.22 -0.04 -0.55 8.46 8.11 2ysaA1 ARG 45 HA 0.04 0.06 0.57 -0.75 4.34 4.25 2ysaA1 ARG 45 HB2 0.03 -0.14 -0.14 -0.04 1.90 1.61 2ysaA1 ARG 45 HB3 0.02 0.18 -0.16 -0.04 1.80 1.80 2ysaA1 ARG 45 HG2 0.01 -0.06 -0.09 -0.04 1.67 1.49 2ysaA1 ARG 45 HG3 0.00 0.04 -0.01 -0.04 1.67 1.67 2ysaA1 ARG 45 HD2 0.01 -0.01 -0.23 -0.04 3.22 2.96 2ysaA1 ARG 45 HD3 0.01 0.04 -0.13 -0.04 3.22 3.11 2ysaA1 SER 46 H 0.07 0.10 0.09 -0.55 8.46 8.17 2ysaA1 SER 46 HA -0.03 0.24 0.78 -0.75 4.49 4.72 2ysaA1 SER 46 HB2 0.07 -0.01 0.05 -0.04 3.95 4.02 2ysaA1 SER 46 HB3 0.25 -0.08 0.15 -0.04 3.93 4.22 2ysaA1 PHE 47 H 0.27 -0.01 0.16 -0.55 8.34 8.21 2ysaA1 PHE 47 HA 0.00 0.32 0.80 -0.75 4.62 4.99 2ysaA1 PHE 47 HB2 0.00 -0.07 0.12 -0.04 3.15 3.16 2ysaA1 PHE 47 HB3 0.00 0.07 -0.04 -0.04 3.06 3.06 2ysaA1 PHE 47 HD2 0.00 -0.05 -0.01 -0.04 7.28 7.19 2ysaA1 PHE 47 HE2 0.00 0.00 -0.02 -0.04 7.38 7.32 2ysaA1 PHE 47 HZ 0.00 0.01 -0.02 -0.04 7.32 7.27 2ysaA1 MET 48 H 0.15 -0.06 0.07 -0.55 8.47 8.08 2ysaA1 MET 48 HA 0.07 0.08 0.27 -0.75 4.52 4.20 2ysaA1 MET 48 HB2 0.05 -0.11 0.06 -0.04 2.15 2.11 2ysaA1 MET 48 HB3 0.04 0.06 0.01 -0.04 2.03 2.10 2ysaA1 MET 48 HG2 0.04 0.08 0.06 -0.04 2.63 2.76 2ysaA1 MET 48 HG3 0.05 0.04 0.07 -0.04 2.56 2.67 2ysaA1 MET 48 HE3 0.02 0.03 0.01 -0.04 2.10 2.12 2ysaA1 MET 49 H 0.03 -0.08 -1.29 -0.55 8.47 6.59 2ysaA1 MET 49 HA 0.01 -0.00 0.55 -0.75 4.52 4.32 2ysaA1 MET 49 HB2 -0.00 -0.04 -0.09 -0.04 2.15 1.97 2ysaA1 MET 49 HB3 -0.03 0.16 -0.01 -0.04 2.03 2.11 2ysaA1 MET 49 HG2 -0.01 -0.09 -0.18 -0.04 2.63 2.31 2ysaA1 MET 49 HG3 -0.01 -0.04 -0.01 -0.04 2.56 2.46 2ysaA1 MET 49 HE3 -0.01 -0.02 -0.01 -0.04 2.10 2.02 2ysaA1 GLU 50 H 0.01 0.18 0.20 -0.55 8.60 8.44 2ysaA1 GLU 50 HA 0.01 0.25 0.80 -0.75 4.29 4.59 2ysaA1 GLU 50 HB2 0.02 -0.03 0.14 -0.04 2.09 2.18 2ysaA1 GLU 50 HB3 0.03 0.05 -0.03 -0.04 1.99 2.00 2ysaA1 GLU 50 HG2 0.01 -0.03 -0.21 -0.04 2.34 2.07 2ysaA1 GLU 50 HG3 0.02 -0.02 0.00 -0.04 2.34 2.30 2ysaA1 VAL 51 H -0.00 -0.01 -0.17 -0.55 8.24 7.51 2ysaA1 VAL 51 HA 0.00 0.04 0.48 -0.75 4.13 3.90 2ysaA1 VAL 51 HB -0.00 0.05 -0.05 -0.04 2.12 2.07 2ysaA1 VAL 51 HG13 0.00 -0.01 0.03 -0.04 0.97 0.95 2ysaA1 VAL 51 HG23 -0.01 0.00 -0.01 -0.04 0.95 0.89 2ysaA1 LYS 52 H -0.00 0.17 0.22 -0.55 8.42 8.25 2ysaA1 LYS 52 HA -0.01 0.18 0.87 -0.75 4.32 4.61 2ysaA1 LYS 52 HB2 -0.00 0.10 -0.13 -0.04 1.87 1.80 2ysaA1 LYS 52 HB3 -0.00 -0.04 0.04 -0.04 1.79 1.75 2ysaA1 LYS 52 HG2 -0.00 -0.01 -0.18 -0.04 1.46 1.22 2ysaA1 LYS 52 HG3 -0.01 0.03 -0.00 -0.04 1.46 1.44 2ysaA1 LYS 52 HD2 -0.00 -0.00 -0.07 -0.04 1.69 1.57 2ysaA1 LYS 52 HD3 -0.00 0.01 -0.05 -0.04 1.68 1.60 2ysaA1 LYS 52 HE2 -0.00 -0.01 -0.10 -0.04 2.99 2.84 2ysaA1 LYS 52 HE3 -0.00 -0.02 -0.21 -0.04 2.99 2.72 2ysaA1 ASP 53 H -0.01 0.24 0.10 -0.55 8.40 8.18 2ysaA1 ASP 53 HA -0.00 0.19 0.94 -0.75 4.63 5.00 2ysaA1 ASP 53 HB2 -0.01 -0.04 -0.15 -0.04 2.71 2.48 2ysaA1 ASP 53 HB3 -0.01 0.12 0.07 -0.04 2.70 2.84 2ysaA1 PRO 54 HA -0.00 0.09 0.41 -0.51 4.44 4.43 2ysaA1 PRO 54 HB2 -0.00 0.02 -0.00 -0.04 2.28 2.26 2ysaA1 PRO 54 HB3 -0.00 0.02 0.09 -0.04 2.02 2.09 2ysaA1 PRO 54 HG2 -0.00 0.01 0.03 -0.04 2.03 2.02 2ysaA1 PRO 54 HG3 -0.00 0.05 0.06 -0.04 2.03 2.09 2ysaA1 PRO 54 HD2 -0.00 0.10 0.24 -0.04 3.68 3.97 2ysaA1 PRO 54 HD3 -0.00 0.18 0.10 -0.04 3.65 3.88 2ysaA1 ASN 55 H -0.00 0.06 -0.41 -0.55 8.53 7.63 2ysaA1 ASN 55 HA -0.00 0.27 0.71 -0.75 4.76 4.99 2ysaA1 ASN 55 HB2 -0.00 0.04 -0.10 -0.04 2.88 2.78 2ysaA1 ASN 55 HB3 -0.00 -0.02 -0.00 -0.04 2.79 2.73 2ysaA1 ASN 55 HD21 -0.00 -0.02 0.00 -0.04 7.03 6.97 2ysaA1 ASN 55 HD22 -0.00 0.00 0.00 -0.04 7.74 7.70