============================================================================= 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 -15.039 -2.824 -4.005 -99.200 -91.000 PHE 11 1.000 -14.330 -12.933 0.933 -99.200 -91.000 HIS 18 0.900 -11.078 -7.699 -9.903 -99.200 -91.000 TYR 19 0.840 -17.877 -4.768 -9.252 -99.200 -91.000 PHE 31 1.000 -8.419 -18.202 -12.449 -99.200 -91.000 PHE 47 1.000 5.570 -4.142 8.415 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ysaA16 GLY 1 HA2 -0.01 -0.02 0.14 -0.51 4.01 3.61 2ysaA16 GLY 1 HA3 -0.02 -0.01 0.21 -0.51 4.01 3.68 2ysaA16 SER 2 H 0.00 0.14 0.10 -0.55 8.46 8.15 2ysaA16 SER 2 HA 0.01 0.23 0.90 -0.75 4.49 4.88 2ysaA16 SER 2 HB2 0.01 0.04 -0.07 -0.04 3.95 3.89 2ysaA16 SER 2 HB3 0.01 -0.05 -0.04 -0.04 3.93 3.81 2ysaA16 SER 3 H 0.02 0.25 0.14 -0.55 8.46 8.31 2ysaA16 SER 3 HA 0.01 0.08 0.89 -0.75 4.49 4.72 2ysaA16 SER 3 HB2 0.03 0.04 -0.18 -0.04 3.95 3.80 2ysaA16 SER 3 HB3 0.03 0.05 0.03 -0.04 3.93 3.99 2ysaA16 GLY 4 H 0.01 -0.05 0.02 -0.55 8.43 7.86 2ysaA16 GLY 4 HA2 0.01 0.17 0.50 -0.51 4.01 4.18 2ysaA16 GLY 4 HA3 0.01 0.10 0.29 -0.51 4.01 3.90 2ysaA16 SER 5 H 0.01 0.08 0.11 -0.55 8.46 8.11 2ysaA16 SER 5 HA 0.00 0.22 0.55 -0.75 4.49 4.50 2ysaA16 SER 5 HB2 0.00 0.13 0.09 -0.04 3.95 4.13 2ysaA16 SER 5 HB3 0.00 -0.11 0.14 -0.04 3.93 3.92 2ysaA16 SER 6 H -0.01 -0.01 0.05 -0.55 8.46 7.95 2ysaA16 SER 6 HA -0.03 0.09 0.38 -0.75 4.49 4.17 2ysaA16 SER 6 HB2 -0.03 0.03 0.12 -0.04 3.95 4.03 2ysaA16 SER 6 HB3 -0.03 -0.12 0.07 -0.04 3.93 3.81 2ysaA16 GLY 7 H -0.00 -0.08 -0.39 -0.55 8.43 7.41 2ysaA16 GLY 7 HA2 0.04 0.11 0.21 -0.51 4.01 3.86 2ysaA16 GLY 7 HA3 0.04 0.23 0.86 -0.51 4.01 4.63 2ysaA16 TYR 8 H -0.12 0.30 -0.14 -0.55 8.29 7.78 2ysaA16 TYR 8 HA 0.00 0.11 0.44 -0.75 4.56 4.36 2ysaA16 TYR 8 HB2 -0.01 -0.01 0.09 -0.04 3.06 3.09 2ysaA16 TYR 8 HB3 -0.02 0.10 -0.38 -0.04 2.98 2.64 2ysaA16 TYR 8 HD2 -0.00 0.02 -0.24 -0.04 7.15 6.89 2ysaA16 TYR 8 HE2 0.04 0.00 -0.24 -0.04 6.85 6.61 2ysaA16 THR 9 H 0.29 0.27 0.10 -0.55 8.28 8.39 2ysaA16 THR 9 HA -0.16 0.14 0.59 -0.75 4.39 4.20 2ysaA16 THR 9 HB 0.05 0.04 -0.24 -0.04 4.32 4.13 2ysaA16 THR 9 HG23 -0.06 0.02 -0.43 -0.04 1.22 0.71 2ysaA16 CYS 10 H -0.11 0.47 0.08 -0.55 8.50 8.39 2ysaA16 CYS 10 HA 0.15 -0.20 0.46 -0.75 4.58 4.24 2ysaA16 CYS 10 HB2 -0.47 0.27 -0.09 -0.04 2.97 2.64 2ysaA16 CYS 10 HB3 -0.17 -0.18 0.28 -0.04 2.97 2.86 2ysaA16 PHE 11 H 0.25 0.05 0.31 -0.55 8.34 8.40 2ysaA16 PHE 11 HA 0.03 0.19 0.44 -0.75 4.62 4.53 2ysaA16 PHE 11 HB2 0.04 0.04 0.17 -0.04 3.15 3.36 2ysaA16 PHE 11 HB3 0.03 -0.04 0.09 -0.04 3.06 3.10 2ysaA16 PHE 11 HD2 0.02 -0.01 0.02 -0.04 7.28 7.26 2ysaA16 PHE 11 HE2 0.01 0.01 0.02 -0.04 7.38 7.38 2ysaA16 PHE 11 HZ 0.01 0.01 0.02 -0.04 7.32 7.31 2ysaA16 ARG 12 H 0.07 -0.21 -0.68 -0.55 8.46 7.09 2ysaA16 ARG 12 HA -0.06 0.24 0.67 -0.75 4.34 4.44 2ysaA16 ARG 12 HB2 0.04 -0.07 0.10 -0.04 1.90 1.93 2ysaA16 ARG 12 HB3 0.02 -0.15 0.08 -0.04 1.80 1.71 2ysaA16 ARG 12 HG2 -0.08 0.06 -0.15 -0.04 1.67 1.46 2ysaA16 ARG 12 HG3 -0.03 0.07 0.02 -0.04 1.67 1.69 2ysaA16 ARG 12 HD2 -0.02 0.10 0.06 -0.04 3.22 3.31 2ysaA16 ARG 12 HD3 -0.10 -0.17 -0.07 -0.04 3.22 2.84 2ysaA16 CYS 13 H 0.03 -0.12 0.03 -0.55 8.50 7.89 2ysaA16 CYS 13 HA -0.01 0.28 0.80 -0.75 4.58 4.90 2ysaA16 CYS 13 HB2 0.06 0.10 0.01 -0.04 2.97 3.10 2ysaA16 CYS 13 HB3 0.00 -0.03 -0.01 -0.04 2.97 2.90 2ysaA16 GLY 14 H 0.00 -0.13 0.08 -0.55 8.43 7.84 2ysaA16 GLY 14 HA2 -0.01 0.15 0.23 -0.51 4.01 3.87 2ysaA16 GLY 14 HA3 -0.02 0.22 0.77 -0.51 4.01 4.47 2ysaA16 LYS 15 H -0.05 -0.05 0.17 -0.55 8.42 7.94 2ysaA16 LYS 15 HA -0.02 0.28 0.95 -0.75 4.32 4.78 2ysaA16 LYS 15 HB2 0.18 -0.14 0.08 -0.04 1.87 1.94 2ysaA16 LYS 15 HB3 0.09 0.11 0.03 -0.04 1.79 1.98 2ysaA16 LYS 15 HG2 0.04 0.07 -0.57 -0.04 1.46 0.96 2ysaA16 LYS 15 HG3 0.10 -0.03 -0.11 -0.04 1.46 1.37 2ysaA16 LYS 15 HD2 0.03 0.03 0.06 -0.04 1.69 1.77 2ysaA16 LYS 15 HD3 0.03 0.04 -0.04 -0.04 1.68 1.67 2ysaA16 LYS 15 HE2 0.06 -0.02 -0.03 -0.04 2.99 2.96 2ysaA16 LYS 15 HE3 0.07 -0.00 -0.01 -0.04 2.99 3.01 2ysaA16 PRO 16 HA -0.20 0.06 0.54 -0.51 4.44 4.32 2ysaA16 PRO 16 HB2 -0.09 0.02 0.13 -0.04 2.28 2.30 2ysaA16 PRO 16 HB3 -0.11 0.07 0.15 -0.04 2.02 2.09 2ysaA16 PRO 16 HG2 -0.03 0.04 0.01 -0.04 2.03 2.02 2ysaA16 PRO 16 HG3 -0.04 0.07 0.07 -0.04 2.03 2.09 2ysaA16 PRO 16 HD2 -0.02 0.12 0.23 -0.04 3.68 3.98 2ysaA16 PRO 16 HD3 -0.04 0.21 0.15 -0.04 3.65 3.93 2ysaA16 GLY 17 H -0.16 0.18 0.13 -0.55 8.43 8.04 2ysaA16 GLY 17 HA2 -0.00 0.02 0.41 -0.51 4.01 3.93 2ysaA16 GLY 17 HA3 0.05 0.16 0.59 -0.51 4.01 4.29 2ysaA16 HIS 18 H -0.18 0.33 -0.75 -0.55 8.41 7.26 2ysaA16 HIS 18 HA 0.23 0.21 0.81 -0.75 4.63 5.12 2ysaA16 HIS 18 HB2 -0.14 -0.05 -0.04 -0.04 3.26 2.99 2ysaA16 HIS 18 HB3 -0.01 0.08 -0.15 -0.04 3.20 3.07 2ysaA16 HIS 18 HD2 -0.05 0.11 -0.29 -0.04 6.97 6.70 2ysaA16 HIS 18 HE1 -0.00 -0.01 0.00 -0.04 7.75 7.70 2ysaA16 TYR 19 H -0.22 0.17 0.11 -0.55 8.29 7.79 2ysaA16 TYR 19 HA 0.24 0.24 0.86 -0.75 4.56 5.14 2ysaA16 TYR 19 HB2 0.02 -0.08 0.09 -0.04 3.06 3.04 2ysaA16 TYR 19 HB3 0.03 0.16 -0.04 -0.04 2.98 3.10 2ysaA16 TYR 19 HD2 0.14 -0.04 -0.09 -0.04 7.15 7.12 2ysaA16 TYR 19 HE2 0.07 0.11 -0.02 -0.04 6.85 6.96 2ysaA16 ILE 20 H 0.22 0.24 0.18 -0.55 8.25 8.34 2ysaA16 ILE 20 HA 0.11 0.02 0.41 -0.75 4.18 3.97 2ysaA16 ILE 20 HB 0.17 -0.20 0.15 -0.04 1.89 1.98 2ysaA16 ILE 20 HG12 0.07 0.08 -0.04 -0.04 1.49 1.57 2ysaA16 ILE 20 HG13 0.06 -0.01 0.15 -0.04 1.21 1.37 2ysaA16 ILE 20 HG23 0.12 0.04 -0.01 -0.04 0.93 1.04 2ysaA16 ILE 20 HD13 0.14 0.04 -0.10 -0.04 0.88 0.91 2ysaA16 LYS 21 H 0.16 -0.14 -0.78 -0.55 8.42 7.10 2ysaA16 LYS 21 HA 0.03 0.26 0.74 -0.75 4.32 4.59 2ysaA16 LYS 21 HB2 0.30 0.02 -0.06 -0.04 1.87 2.09 2ysaA16 LYS 21 HB3 0.11 0.09 0.05 -0.04 1.79 2.00 2ysaA16 LYS 21 HG2 0.27 -0.24 -0.03 -0.04 1.46 1.42 2ysaA16 LYS 21 HG3 0.25 0.06 -0.02 -0.04 1.46 1.71 2ysaA16 LYS 21 HD2 0.07 0.08 -0.04 -0.04 1.69 1.76 2ysaA16 LYS 21 HD3 0.08 -0.03 -0.20 -0.04 1.68 1.49 2ysaA16 LYS 21 HE2 0.03 0.03 -0.03 -0.04 2.99 2.98 2ysaA16 LYS 21 HE3 0.02 0.05 -0.03 -0.04 2.99 2.99 2ysaA16 ASN 22 H -0.53 -0.01 -0.05 -0.55 8.53 7.40 2ysaA16 ASN 22 HA -0.23 0.29 0.79 -0.75 4.76 4.85 2ysaA16 ASN 22 HB2 -0.67 0.04 0.03 -0.04 2.88 2.23 2ysaA16 ASN 22 HB3 -1.31 -0.24 0.14 -0.04 2.79 1.34 2ysaA16 ASN 22 HD21 -0.09 0.00 0.04 -0.04 7.03 6.94 2ysaA16 ASN 22 HD22 -0.13 0.06 0.07 -0.04 7.74 7.69 2ysaA16 CYS 23 H -0.09 0.07 -0.38 -0.55 8.50 7.54 2ysaA16 CYS 23 HA -0.37 0.08 0.39 -0.75 4.58 3.92 2ysaA16 CYS 23 HB2 0.14 -0.03 0.02 -0.04 2.97 3.05 2ysaA16 CYS 23 HB3 -0.05 0.08 0.02 -0.04 2.97 2.98 2ysaA16 PRO 24 HA -0.15 0.18 0.35 -0.51 4.44 4.31 2ysaA16 PRO 24 HB2 -0.10 0.03 -0.05 -0.04 2.28 2.11 2ysaA16 PRO 24 HB3 -0.16 0.08 0.08 -0.04 2.02 1.99 2ysaA16 PRO 24 HG2 -0.19 0.01 0.05 -0.04 2.03 1.87 2ysaA16 PRO 24 HG3 -0.27 0.09 0.06 -0.04 2.03 1.87 2ysaA16 PRO 24 HD2 -0.65 -0.01 0.21 -0.04 3.68 3.19 2ysaA16 PRO 24 HD3 -0.81 0.25 0.21 -0.04 3.65 3.25 2ysaA16 THR 25 H -0.23 0.08 -0.21 -0.55 8.28 7.38 2ysaA16 THR 25 HA -0.46 0.10 0.37 -0.75 4.39 3.65 2ysaA16 THR 25 HB -1.54 0.12 -0.04 -0.04 4.32 2.83 2ysaA16 THR 25 HG23 -0.18 0.01 0.00 -0.04 1.22 1.00 2ysaA16 ASN 26 H -0.19 0.05 -0.45 -0.55 8.53 7.40 2ysaA16 ASN 26 HA -0.14 0.09 0.34 -0.75 4.76 4.30 2ysaA16 ASN 26 HB2 -0.06 0.01 0.11 -0.04 2.88 2.90 2ysaA16 ASN 26 HB3 -0.08 -0.12 0.04 -0.04 2.79 2.59 2ysaA16 ASN 26 HD21 -0.06 -0.08 -0.16 -0.04 7.03 6.69 2ysaA16 ASN 26 HD22 -0.10 -0.01 -0.40 -0.04 7.74 7.19 2ysaA16 GLY 27 H -0.13 0.10 -1.13 -0.55 8.43 6.73 2ysaA16 GLY 27 HA2 -0.04 0.16 0.72 -0.51 4.01 4.34 2ysaA16 GLY 27 HA3 -0.05 -0.03 0.24 -0.51 4.01 3.65 2ysaA16 ASP 28 H -0.08 0.43 -0.08 -0.55 8.40 8.12 2ysaA16 ASP 28 HA 0.03 0.15 0.87 -0.75 4.63 4.93 2ysaA16 ASP 28 HB2 0.01 0.07 0.02 -0.04 2.71 2.77 2ysaA16 ASP 28 HB3 0.19 -0.25 -0.01 -0.04 2.70 2.59 2ysaA16 LYS 29 H 0.10 0.01 0.12 -0.55 8.42 8.09 2ysaA16 LYS 29 HA 0.10 0.26 0.78 -0.75 4.32 4.71 2ysaA16 LYS 29 HB2 0.04 -0.14 0.20 -0.04 1.87 1.94 2ysaA16 LYS 29 HB3 0.03 0.05 0.02 -0.04 1.79 1.85 2ysaA16 LYS 29 HG2 0.03 -0.01 -0.10 -0.04 1.46 1.34 2ysaA16 LYS 29 HG3 0.02 -0.00 0.01 -0.04 1.46 1.45 2ysaA16 LYS 29 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.65 2ysaA16 LYS 29 HD3 0.04 0.10 -0.03 -0.04 1.68 1.75 2ysaA16 LYS 29 HE2 0.02 0.02 -0.08 -0.04 2.99 2.90 2ysaA16 LYS 29 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.91 2ysaA16 ASN 30 H 0.06 -0.02 0.16 -0.55 8.53 8.17 2ysaA16 ASN 30 HA -0.21 0.26 0.74 -0.75 4.76 4.80 2ysaA16 ASN 30 HB2 -0.05 -0.07 0.19 -0.04 2.88 2.90 2ysaA16 ASN 30 HB3 -0.16 0.04 0.03 -0.04 2.79 2.65 2ysaA16 ASN 30 HD21 -0.09 0.02 -0.01 -0.04 7.03 6.91 2ysaA16 ASN 30 HD22 -0.05 0.01 -0.02 -0.04 7.74 7.64 2ysaA16 PHE 31 H 0.07 -0.01 0.09 -0.55 8.34 7.94 2ysaA16 PHE 31 HA -0.02 0.01 0.25 -0.75 4.62 4.11 2ysaA16 PHE 31 HB2 -0.02 -0.05 0.07 -0.04 3.15 3.11 2ysaA16 PHE 31 HB3 -0.02 -0.04 -0.17 -0.04 3.06 2.78 2ysaA16 PHE 31 HD2 -0.01 -0.15 -0.49 -0.04 7.28 6.58 2ysaA16 PHE 31 HE2 -0.01 0.02 -0.09 -0.04 7.38 7.27 2ysaA16 PHE 31 HZ -0.01 -0.04 -0.06 -0.04 7.32 7.17 2ysaA16 GLU 32 H -0.17 0.02 -0.49 -0.55 8.60 7.41 2ysaA16 GLU 32 HA -0.10 0.16 0.84 -0.75 4.29 4.44 2ysaA16 GLU 32 HB2 -0.46 0.20 -0.15 -0.04 2.09 1.64 2ysaA16 GLU 32 HB3 -0.25 -0.04 -0.10 -0.04 1.99 1.55 2ysaA16 GLU 32 HG2 -0.09 -0.26 -0.06 -0.04 2.34 1.88 2ysaA16 GLU 32 HG3 -0.12 0.07 0.01 -0.04 2.34 2.26 2ysaA16 SER 33 H -0.04 0.15 0.12 -0.55 8.46 8.14 2ysaA16 SER 33 HA -0.03 0.14 0.69 -0.75 4.49 4.54 2ysaA16 SER 33 HB2 -0.01 0.01 0.03 -0.04 3.95 3.94 2ysaA16 SER 33 HB3 -0.01 -0.02 0.04 -0.04 3.93 3.90 2ysaA16 GLY 34 H -0.04 0.02 0.06 -0.55 8.43 7.92 2ysaA16 GLY 34 HA2 -0.05 0.03 0.24 -0.51 4.01 3.72 2ysaA16 GLY 34 HA3 -0.03 0.21 0.68 -0.51 4.01 4.35 2ysaA16 PRO 35 HA -0.02 0.04 0.47 -0.51 4.44 4.41 2ysaA16 PRO 35 HB2 -0.02 0.10 -0.09 -0.04 2.28 2.23 2ysaA16 PRO 35 HB3 -0.02 0.03 0.08 -0.04 2.02 2.07 2ysaA16 PRO 35 HG2 -0.02 0.03 0.06 -0.04 2.03 2.06 2ysaA16 PRO 35 HG3 -0.02 0.05 0.06 -0.04 2.03 2.07 2ysaA16 PRO 35 HD2 -0.03 0.13 0.21 -0.04 3.68 3.94 2ysaA16 PRO 35 HD3 -0.04 0.11 0.14 -0.04 3.65 3.83 2ysaA16 ARG 36 H -0.01 0.13 0.18 -0.55 8.46 8.20 2ysaA16 ARG 36 HA -0.01 0.04 0.62 -0.75 4.34 4.23 2ysaA16 ARG 36 HB2 -0.01 0.02 -0.00 -0.04 1.90 1.88 2ysaA16 ARG 36 HB3 -0.01 0.02 0.09 -0.04 1.80 1.86 2ysaA16 ARG 36 HG2 -0.01 -0.01 0.21 -0.04 1.67 1.82 2ysaA16 ARG 36 HG3 -0.01 0.04 0.03 -0.04 1.67 1.70 2ysaA16 ARG 36 HD2 -0.01 -0.03 0.16 -0.04 3.22 3.30 2ysaA16 ARG 36 HD3 -0.01 0.01 0.09 -0.04 3.22 3.27 2ysaA16 ILE 37 H -0.01 0.08 0.21 -0.55 8.25 7.99 2ysaA16 ILE 37 HA -0.01 0.19 0.76 -0.75 4.18 4.37 2ysaA16 ILE 37 HB -0.01 0.04 0.02 -0.04 1.89 1.90 2ysaA16 ILE 37 HG12 -0.00 -0.03 -0.11 -0.04 1.49 1.31 2ysaA16 ILE 37 HG13 -0.01 0.03 0.08 -0.04 1.21 1.28 2ysaA16 ILE 37 HG23 -0.01 -0.04 0.01 -0.04 0.93 0.86 2ysaA16 ILE 37 HD13 -0.01 -0.01 -0.01 -0.04 0.88 0.82 2ysaA16 LYS 38 H -0.00 -0.09 0.07 -0.55 8.42 7.84 2ysaA16 LYS 38 HA -0.00 0.07 0.41 -0.75 4.32 4.04 2ysaA16 LYS 38 HB2 -0.00 -0.04 0.03 -0.04 1.87 1.83 2ysaA16 LYS 38 HB3 -0.00 0.08 -0.00 -0.04 1.79 1.82 2ysaA16 LYS 38 HG2 -0.00 0.03 0.04 -0.04 1.46 1.49 2ysaA16 LYS 38 HG3 -0.00 -0.05 0.05 -0.04 1.46 1.42 2ysaA16 LYS 38 HD2 0.00 0.04 0.01 -0.04 1.69 1.69 2ysaA16 LYS 38 HD3 -0.00 0.01 0.01 -0.04 1.68 1.66 2ysaA16 LYS 38 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.94 2ysaA16 LYS 38 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.94 2ysaA16 LYS 39 H -0.00 0.10 0.14 -0.55 8.42 8.11 2ysaA16 LYS 39 HA -0.00 0.20 0.86 -0.75 4.32 4.63 2ysaA16 LYS 39 HB2 0.00 0.07 -0.04 -0.04 1.87 1.86 2ysaA16 LYS 39 HB3 -0.00 0.05 -0.00 -0.04 1.79 1.80 2ysaA16 LYS 39 HG2 0.00 -0.08 0.13 -0.04 1.46 1.47 2ysaA16 LYS 39 HG3 0.00 -0.00 -0.11 -0.04 1.46 1.31 2ysaA16 LYS 39 HD2 0.00 -0.03 -0.02 -0.04 1.69 1.60 2ysaA16 LYS 39 HD3 0.00 0.03 -0.03 -0.04 1.68 1.64 2ysaA16 LYS 39 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.94 2ysaA16 LYS 39 HE3 -0.00 0.06 -0.00 -0.04 2.99 3.00 2ysaA16 SER 40 H 0.00 0.17 0.08 -0.55 8.46 8.16 2ysaA16 SER 40 HA 0.00 -0.00 0.46 -0.75 4.49 4.19 2ysaA16 SER 40 HB2 0.00 -0.00 0.11 -0.04 3.95 4.02 2ysaA16 SER 40 HB3 0.00 0.11 -0.11 -0.04 3.93 3.89 2ysaA16 THR 41 H 0.01 0.09 0.20 -0.55 8.28 8.03 2ysaA16 THR 41 HA 0.01 0.01 0.45 -0.75 4.39 4.10 2ysaA16 THR 41 HB 0.01 0.02 0.13 -0.04 4.32 4.44 2ysaA16 THR 41 HG23 0.01 -0.02 0.10 -0.04 1.22 1.27 2ysaA16 GLY 42 H 0.01 0.08 0.16 -0.55 8.43 8.13 2ysaA16 GLY 42 HA2 0.02 -0.09 0.36 -0.51 4.01 3.78 2ysaA16 GLY 42 HA3 0.02 0.24 0.87 -0.51 4.01 4.63 2ysaA16 ILE 43 H 0.02 0.05 0.15 -0.55 8.25 7.92 2ysaA16 ILE 43 HA 0.01 0.07 0.41 -0.75 4.18 3.91 2ysaA16 ILE 43 HB 0.01 -0.00 0.14 -0.04 1.89 2.00 2ysaA16 ILE 43 HG12 0.02 0.03 0.05 -0.04 1.49 1.55 2ysaA16 ILE 43 HG13 0.03 0.09 0.10 -0.04 1.21 1.38 2ysaA16 ILE 43 HG23 0.02 -0.02 0.10 -0.04 0.93 0.99 2ysaA16 ILE 43 HD13 0.04 -0.04 0.12 -0.04 0.88 0.95 2ysaA16 PRO 44 HA -0.00 0.14 0.39 -0.51 4.44 4.45 2ysaA16 PRO 44 HB2 -0.00 0.01 0.11 -0.04 2.28 2.36 2ysaA16 PRO 44 HB3 -0.00 0.03 0.14 -0.04 2.02 2.15 2ysaA16 PRO 44 HG2 0.00 0.02 0.00 -0.04 2.03 2.01 2ysaA16 PRO 44 HG3 0.00 0.02 0.08 -0.04 2.03 2.09 2ysaA16 PRO 44 HD2 0.01 0.04 0.22 -0.04 3.68 3.91 2ysaA16 PRO 44 HD3 0.00 0.15 0.20 -0.04 3.65 3.96 2ysaA16 ARG 45 H 0.01 0.02 -0.91 -0.55 8.46 7.03 2ysaA16 ARG 45 HA -0.02 0.17 0.86 -0.75 4.34 4.60 2ysaA16 ARG 45 HB2 0.01 -0.08 -0.03 -0.04 1.90 1.75 2ysaA16 ARG 45 HB3 0.00 0.07 -0.08 -0.04 1.80 1.75 2ysaA16 ARG 45 HG2 -0.00 0.07 -0.43 -0.04 1.67 1.26 2ysaA16 ARG 45 HG3 0.00 -0.05 -0.10 -0.04 1.67 1.49 2ysaA16 ARG 45 HD2 -0.01 -0.03 -0.01 -0.04 3.22 3.13 2ysaA16 ARG 45 HD3 -0.01 -0.00 -0.00 -0.04 3.22 3.17 2ysaA16 SER 46 H -0.05 0.18 0.13 -0.55 8.46 8.18 2ysaA16 SER 46 HA 0.03 0.14 0.91 -0.75 4.49 4.81 2ysaA16 SER 46 HB2 -0.09 0.01 -0.03 -0.04 3.95 3.80 2ysaA16 SER 46 HB3 -0.27 0.11 0.02 -0.04 3.93 3.75 2ysaA16 PHE 47 H 0.23 0.06 0.13 -0.55 8.34 8.20 2ysaA16 PHE 47 HA 0.00 0.05 0.33 -0.75 4.62 4.24 2ysaA16 PHE 47 HB2 0.00 -0.02 0.18 -0.04 3.15 3.27 2ysaA16 PHE 47 HB3 0.00 0.00 0.14 -0.04 3.06 3.17 2ysaA16 PHE 47 HD2 0.00 0.08 -0.03 -0.04 7.28 7.30 2ysaA16 PHE 47 HE2 0.00 -0.01 -0.05 -0.04 7.38 7.28 2ysaA16 PHE 47 HZ 0.00 0.00 -0.04 -0.04 7.32 7.25 2ysaA16 MET 48 H 0.22 0.10 0.16 -0.55 8.47 8.40 2ysaA16 MET 48 HA -0.05 0.27 0.87 -0.75 4.52 4.85 2ysaA16 MET 48 HB2 0.05 -0.03 -0.02 -0.04 2.15 2.11 2ysaA16 MET 48 HB3 0.02 -0.03 0.07 -0.04 2.03 2.06 2ysaA16 MET 48 HG2 -0.03 0.08 -0.01 -0.04 2.63 2.63 2ysaA16 MET 48 HG3 0.00 0.04 -0.25 -0.04 2.56 2.30 2ysaA16 MET 48 HE3 -0.00 0.00 0.01 -0.04 2.10 2.07 2ysaA16 MET 49 H 0.03 0.21 0.11 -0.55 8.47 8.26 2ysaA16 MET 49 HA 0.11 0.03 0.55 -0.75 4.52 4.45 2ysaA16 MET 49 HB2 0.03 0.06 0.21 -0.04 2.15 2.41 2ysaA16 MET 49 HB3 0.04 -0.06 0.08 -0.04 2.03 2.05 2ysaA16 MET 49 HG2 0.02 0.05 0.03 -0.04 2.63 2.69 2ysaA16 MET 49 HG3 0.02 0.05 0.03 -0.04 2.56 2.62 2ysaA16 MET 49 HE3 0.11 0.03 -0.14 -0.04 2.10 2.06 2ysaA16 GLU 50 H 0.09 0.22 0.26 -0.55 8.60 8.63 2ysaA16 GLU 50 HA 0.04 0.18 0.50 -0.75 4.29 4.25 2ysaA16 GLU 50 HB2 0.03 -0.06 0.09 -0.04 2.09 2.11 2ysaA16 GLU 50 HB3 0.02 0.05 0.13 -0.04 1.99 2.15 2ysaA16 GLU 50 HG2 0.08 0.11 -0.01 -0.04 2.34 2.48 2ysaA16 GLU 50 HG3 0.03 -0.01 0.04 -0.04 2.34 2.36 2ysaA16 VAL 51 H 0.04 -0.02 -0.70 -0.55 8.24 7.00 2ysaA16 VAL 51 HA 0.02 0.02 0.20 -0.75 4.13 3.62 2ysaA16 VAL 51 HB 0.01 0.16 0.08 -0.04 2.12 2.33 2ysaA16 VAL 51 HG13 0.01 -0.00 0.02 -0.04 0.97 0.96 2ysaA16 VAL 51 HG23 0.02 0.02 -0.16 -0.04 0.95 0.78 2ysaA16 LYS 52 H 0.02 -0.11 -0.17 -0.55 8.42 7.62 2ysaA16 LYS 52 HA 0.01 0.28 0.82 -0.75 4.32 4.67 2ysaA16 LYS 52 HB2 -0.00 0.03 0.02 -0.04 1.87 1.88 2ysaA16 LYS 52 HB3 0.01 0.06 -0.12 -0.04 1.79 1.70 2ysaA16 LYS 52 HG2 -0.01 0.02 -0.03 -0.04 1.46 1.40 2ysaA16 LYS 52 HG3 0.02 -0.20 0.04 -0.04 1.46 1.27 2ysaA16 LYS 52 HD2 -0.00 -0.04 -0.14 -0.04 1.69 1.47 2ysaA16 LYS 52 HD3 0.00 0.04 -0.60 -0.04 1.68 1.08 2ysaA16 LYS 52 HE2 -0.02 0.02 -0.05 -0.04 2.99 2.91 2ysaA16 LYS 52 HE3 -0.03 -0.00 -0.04 -0.04 2.99 2.87 2ysaA16 ASP 53 H 0.02 -0.09 0.02 -0.55 8.40 7.80 2ysaA16 ASP 53 HA 0.01 0.21 0.71 -0.75 4.63 4.81 2ysaA16 ASP 53 HB2 0.02 0.01 0.05 -0.04 2.71 2.74 2ysaA16 ASP 53 HB3 0.03 -0.01 0.11 -0.04 2.70 2.78 2ysaA16 PRO 54 HA 0.01 0.12 0.34 -0.51 4.44 4.39 2ysaA16 PRO 54 HB2 0.00 0.04 -0.06 -0.04 2.28 2.22 2ysaA16 PRO 54 HB3 0.01 0.07 0.04 -0.04 2.02 2.09 2ysaA16 PRO 54 HG2 0.00 -0.04 0.08 -0.04 2.03 2.03 2ysaA16 PRO 54 HG3 0.00 0.08 0.07 -0.04 2.03 2.15 2ysaA16 PRO 54 HD2 0.01 0.01 0.27 -0.04 3.68 3.93 2ysaA16 PRO 54 HD3 0.01 0.47 0.26 -0.04 3.65 4.35 2ysaA16 ASN 55 H 0.01 0.11 -0.18 -0.55 8.53 7.91 2ysaA16 ASN 55 HA 0.01 0.08 0.09 -0.75 4.76 4.18 2ysaA16 ASN 55 HB2 0.01 -0.02 -0.05 -0.04 2.88 2.78 2ysaA16 ASN 55 HB3 0.01 -0.00 0.00 -0.04 2.79 2.76 2ysaA16 ASN 55 HD21 0.01 -0.01 0.00 -0.04 7.03 6.99 2ysaA16 ASN 55 HD22 0.00 0.02 -0.00 -0.04 7.74 7.72