============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 13 0.840 -10.307 -6.716 1.231 -99.200 -91.000 PHE 22 1.000 -3.693 -3.723 -4.338 -99.200 -91.000 HIS 27 0.900 -0.941 -9.342 -2.402 -99.200 -91.000 HIS 31 0.900 -1.250 0.138 -3.925 -99.200 -91.000 HIS 35 0.900 -0.995 5.423 -3.299 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ytnA17 GLY 1 HA2 -0.00 -0.08 0.21 -0.51 4.01 3.63 2ytnA17 GLY 1 HA3 -0.00 -0.04 0.12 -0.51 4.01 3.58 2ytnA17 SER 2 H -0.00 0.18 0.07 -0.55 8.46 8.16 2ytnA17 SER 2 HA -0.00 0.10 0.71 -0.75 4.49 4.54 2ytnA17 SER 2 HB2 -0.00 0.10 -0.14 -0.04 3.95 3.87 2ytnA17 SER 2 HB3 -0.00 -0.05 -0.02 -0.04 3.93 3.82 2ytnA17 SER 3 H -0.00 0.13 0.11 -0.55 8.46 8.16 2ytnA17 SER 3 HA -0.00 0.06 0.58 -0.75 4.49 4.37 2ytnA17 SER 3 HB2 -0.00 -0.01 0.08 -0.04 3.95 3.98 2ytnA17 SER 3 HB3 -0.00 0.00 0.05 -0.04 3.93 3.94 2ytnA17 GLY 4 H -0.00 0.12 0.21 -0.55 8.43 8.21 2ytnA17 GLY 4 HA2 -0.00 0.19 0.85 -0.51 4.01 4.54 2ytnA17 GLY 4 HA3 -0.00 0.01 0.29 -0.51 4.01 3.80 2ytnA17 SER 5 H -0.00 0.21 0.06 -0.55 8.46 8.18 2ytnA17 SER 5 HA -0.00 0.13 0.84 -0.75 4.49 4.71 2ytnA17 SER 5 HB2 -0.00 -0.02 0.06 -0.04 3.95 3.95 2ytnA17 SER 5 HB3 -0.00 0.06 -0.03 -0.04 3.93 3.92 2ytnA17 SER 6 H -0.00 0.16 0.09 -0.55 8.46 8.16 2ytnA17 SER 6 HA -0.00 0.10 0.71 -0.75 4.49 4.54 2ytnA17 SER 6 HB2 -0.00 0.02 0.11 -0.04 3.95 4.03 2ytnA17 SER 6 HB3 -0.00 0.02 -0.00 -0.04 3.93 3.90 2ytnA17 GLY 7 H -0.00 0.05 0.13 -0.55 8.43 8.06 2ytnA17 GLY 7 HA2 -0.00 0.02 0.28 -0.51 4.01 3.80 2ytnA17 GLY 7 HA3 -0.00 0.19 0.71 -0.51 4.01 4.40 2ytnA17 THR 8 H -0.01 0.12 0.22 -0.55 8.28 8.06 2ytnA17 THR 8 HA -0.01 0.25 0.96 -0.75 4.39 4.84 2ytnA17 THR 8 HB -0.01 -0.03 0.06 -0.04 4.32 4.30 2ytnA17 THR 8 HG23 -0.01 0.02 0.02 -0.04 1.22 1.21 2ytnA17 GLY 9 H -0.01 0.27 0.20 -0.55 8.43 8.35 2ytnA17 GLY 9 HA2 -0.01 0.02 0.31 -0.51 4.01 3.82 2ytnA17 GLY 9 HA3 -0.01 0.14 0.56 -0.51 4.01 4.19 2ytnA17 LYS 10 H -0.02 0.26 0.18 -0.55 8.42 8.28 2ytnA17 LYS 10 HA -0.03 0.16 0.67 -0.75 4.32 4.36 2ytnA17 LYS 10 HB2 -0.03 0.02 0.07 -0.04 1.87 1.89 2ytnA17 LYS 10 HB3 -0.02 0.04 -0.22 -0.04 1.79 1.55 2ytnA17 LYS 10 HG2 -0.02 -0.04 -0.04 -0.04 1.46 1.31 2ytnA17 LYS 10 HG3 -0.03 0.01 -0.29 -0.04 1.46 1.11 2ytnA17 LYS 10 HD2 -0.02 0.02 -0.06 -0.04 1.69 1.58 2ytnA17 LYS 10 HD3 -0.02 -0.01 -0.06 -0.04 1.68 1.54 2ytnA17 LYS 10 HE2 -0.05 0.03 -0.11 -0.04 2.99 2.83 2ytnA17 LYS 10 HE3 -0.03 0.01 -0.06 -0.04 2.99 2.86 2ytnA17 LYS 11 H -0.05 0.30 0.13 -0.55 8.42 8.24 2ytnA17 LYS 11 HA -0.06 0.13 0.49 -0.75 4.32 4.13 2ytnA17 LYS 11 HB2 -0.03 -0.07 -0.11 -0.04 1.87 1.62 2ytnA17 LYS 11 HB3 -0.03 0.14 -0.13 -0.04 1.79 1.74 2ytnA17 LYS 11 HG2 -0.01 0.04 -0.28 -0.04 1.46 1.17 2ytnA17 LYS 11 HG3 -0.03 -0.06 -0.26 -0.04 1.46 1.07 2ytnA17 LYS 11 HD2 -0.05 0.03 -0.80 -0.04 1.69 0.83 2ytnA17 LYS 11 HD3 0.02 -0.07 -0.48 -0.04 1.68 1.11 2ytnA17 LYS 11 HE2 0.02 0.02 -0.17 -0.04 2.99 2.82 2ytnA17 LYS 11 HE3 -0.01 0.03 -0.13 -0.04 2.99 2.84 2ytnA17 PRO 12 HA -0.43 0.09 0.47 -0.51 4.44 4.06 2ytnA17 PRO 12 HB2 -0.32 0.08 -0.03 -0.04 2.28 1.97 2ytnA17 PRO 12 HB3 -0.17 0.03 0.13 -0.04 2.02 1.96 2ytnA17 PRO 12 HG2 0.05 -0.00 -0.08 -0.04 2.03 1.96 2ytnA17 PRO 12 HG3 -0.00 0.05 0.05 -0.04 2.03 2.09 2ytnA17 PRO 12 HD2 -0.04 0.09 0.12 -0.04 3.68 3.81 2ytnA17 PRO 12 HD3 -0.06 0.16 0.12 -0.04 3.65 3.82 2ytnA17 TYR 13 H 0.00 0.15 -0.09 -0.55 8.29 7.80 2ytnA17 TYR 13 HA 0.06 0.14 0.55 -0.75 4.56 4.55 2ytnA17 TYR 13 HB2 0.13 0.01 -0.02 -0.04 3.06 3.14 2ytnA17 TYR 13 HB3 0.08 0.01 0.03 -0.04 2.98 3.06 2ytnA17 TYR 13 HD2 0.05 0.13 -0.14 -0.04 7.15 7.15 2ytnA17 TYR 13 HE2 0.03 0.03 0.06 -0.04 6.85 6.93 2ytnA17 LYS 14 H 0.15 0.27 0.07 -0.55 8.42 8.35 2ytnA17 LYS 14 HA 0.17 0.27 0.84 -0.75 4.32 4.85 2ytnA17 LYS 14 HB2 0.04 -0.01 -0.27 -0.04 1.87 1.59 2ytnA17 LYS 14 HB3 0.06 0.03 -0.13 -0.04 1.79 1.70 2ytnA17 LYS 14 HG2 0.08 0.06 -0.45 -0.04 1.46 1.11 2ytnA17 LYS 14 HG3 0.03 -0.01 -0.41 -0.04 1.46 1.03 2ytnA17 LYS 14 HD2 0.02 -0.02 -0.21 -0.04 1.69 1.44 2ytnA17 LYS 14 HD3 0.04 0.01 -0.28 -0.04 1.68 1.41 2ytnA17 LYS 14 HE2 0.02 0.03 -0.12 -0.04 2.99 2.88 2ytnA17 LYS 14 HE3 0.02 -0.05 -0.11 -0.04 2.99 2.82 2ytnA17 CYS 15 H 0.19 0.43 0.13 -0.55 8.50 8.70 2ytnA17 CYS 15 HA 0.19 0.14 0.64 -0.75 4.58 4.80 2ytnA17 CYS 15 HB2 0.40 0.24 0.22 -0.04 2.97 3.79 2ytnA17 CYS 15 HB3 0.28 -0.46 0.32 -0.04 2.97 3.07 2ytnA17 ASN 16 H 0.09 0.24 0.20 -0.55 8.53 8.51 2ytnA17 ASN 16 HA 0.05 0.17 0.43 -0.75 4.76 4.65 2ytnA17 ASN 16 HB2 0.05 0.03 0.09 -0.04 2.88 3.00 2ytnA17 ASN 16 HB3 0.03 0.01 0.03 -0.04 2.79 2.82 2ytnA17 ASN 16 HD21 0.01 -0.01 0.01 -0.04 7.03 7.00 2ytnA17 ASN 16 HD22 0.01 0.02 0.02 -0.04 7.74 7.74 2ytnA17 GLU 17 H 0.07 -0.19 -0.52 -0.55 8.60 7.41 2ytnA17 GLU 17 HA -0.09 0.25 0.75 -0.75 4.29 4.45 2ytnA17 GLU 17 HB2 -0.26 -0.14 0.08 -0.04 2.09 1.72 2ytnA17 GLU 17 HB3 -0.69 0.11 -0.04 -0.04 1.99 1.33 2ytnA17 GLU 17 HG2 -0.08 -0.09 -0.13 -0.04 2.34 2.00 2ytnA17 GLU 17 HG3 -0.22 0.03 0.00 -0.04 2.34 2.11 2ytnA17 CYS 18 H 0.15 -0.21 -0.01 -0.55 8.50 7.89 2ytnA17 CYS 18 HA 0.07 0.30 0.88 -0.75 4.58 5.07 2ytnA17 CYS 18 HB2 0.17 0.06 -0.05 -0.04 2.97 3.11 2ytnA17 CYS 18 HB3 0.32 0.07 -0.06 -0.04 2.97 3.25 2ytnA17 GLY 19 H 0.15 -0.22 0.16 -0.55 8.43 7.96 2ytnA17 GLY 19 HA2 0.06 0.18 0.29 -0.51 4.01 4.03 2ytnA17 GLY 19 HA3 0.03 0.25 0.88 -0.51 4.01 4.66 2ytnA17 LYS 20 H 0.11 -0.08 0.24 -0.55 8.42 8.13 2ytnA17 LYS 20 HA -0.16 0.25 0.96 -0.75 4.32 4.62 2ytnA17 LYS 20 HB2 -0.07 -0.11 0.12 -0.04 1.87 1.77 2ytnA17 LYS 20 HB3 -0.70 0.08 -0.06 -0.04 1.79 1.06 2ytnA17 LYS 20 HG2 -0.20 0.05 -0.01 -0.04 1.46 1.27 2ytnA17 LYS 20 HG3 -0.05 0.06 -0.23 -0.04 1.46 1.21 2ytnA17 LYS 20 HD2 0.12 -0.08 -0.05 -0.04 1.69 1.64 2ytnA17 LYS 20 HD3 -0.02 0.03 -0.04 -0.04 1.68 1.61 2ytnA17 LYS 20 HE2 0.13 0.03 -0.06 -0.04 2.99 3.05 2ytnA17 LYS 20 HE3 0.02 0.03 -0.06 -0.04 2.99 2.94 2ytnA17 VAL 21 H -0.25 0.22 0.17 -0.55 8.24 7.83 2ytnA17 VAL 21 HA 0.02 0.29 0.97 -0.75 4.13 4.66 2ytnA17 VAL 21 HB -0.12 -0.00 0.08 -0.04 2.12 2.03 2ytnA17 VAL 21 HG13 -0.00 -0.02 -0.13 -0.04 0.97 0.77 2ytnA17 VAL 21 HG23 -0.04 0.00 -0.12 -0.04 0.95 0.75 2ytnA17 PHE 22 H 0.27 0.69 0.25 -0.55 8.34 9.00 2ytnA17 PHE 22 HA -0.02 0.15 0.95 -0.75 4.62 4.95 2ytnA17 PHE 22 HB2 0.08 0.02 0.10 -0.04 3.15 3.31 2ytnA17 PHE 22 HB3 0.04 -0.06 0.03 -0.04 3.06 3.03 2ytnA17 PHE 22 HD2 0.05 0.01 -0.10 -0.04 7.28 7.20 2ytnA17 PHE 22 HE2 -0.16 0.01 -0.05 -0.04 7.38 7.14 2ytnA17 PHE 22 HZ -1.31 -0.00 -0.07 -0.04 7.32 5.89 2ytnA17 THR 23 H 0.00 0.22 0.10 -0.55 8.28 8.06 2ytnA17 THR 23 HA 0.06 0.04 0.35 -0.75 4.39 4.08 2ytnA17 THR 23 HB 0.01 0.04 0.06 -0.04 4.32 4.38 2ytnA17 THR 23 HG23 -0.03 0.02 0.09 -0.04 1.22 1.25 2ytnA17 GLN 24 H 0.07 0.00 -0.55 -0.55 8.47 7.45 2ytnA17 GLN 24 HA 0.18 0.23 0.99 -0.75 4.36 5.00 2ytnA17 GLN 24 HB2 0.09 -0.05 0.04 -0.04 2.15 2.20 2ytnA17 GLN 24 HB3 0.08 -0.06 0.04 -0.04 2.02 2.03 2ytnA17 GLN 24 HG2 0.06 0.10 -0.05 -0.04 2.40 2.47 2ytnA17 GLN 24 HG3 0.01 -0.05 -0.23 -0.04 2.39 2.07 2ytnA17 GLN 24 HE21 -0.07 -0.03 -0.03 -0.04 6.97 6.80 2ytnA17 GLN 24 HE22 0.06 0.05 -0.02 -0.04 7.69 7.74 2ytnA17 ASN 25 H -0.27 0.24 0.15 -0.55 8.53 8.10 2ytnA17 ASN 25 HA -0.66 0.11 0.40 -0.75 4.76 3.86 2ytnA17 ASN 25 HB2 -0.65 0.04 0.06 -0.04 2.88 2.28 2ytnA17 ASN 25 HB3 -2.01 0.12 0.14 -0.04 2.79 0.99 2ytnA17 ASN 25 HD21 -0.20 0.05 -0.01 -0.04 7.03 6.82 2ytnA17 ASN 25 HD22 -0.11 0.03 0.01 -0.04 7.74 7.63 2ytnA17 SER 26 H -0.12 0.12 -0.10 -0.55 8.46 7.82 2ytnA17 SER 26 HA -0.10 0.08 0.32 -0.75 4.49 4.03 2ytnA17 SER 26 HB2 0.03 -0.04 0.01 -0.04 3.95 3.91 2ytnA17 SER 26 HB3 -0.05 0.08 -0.01 -0.04 3.93 3.91 2ytnA17 HIS 27 H 0.14 0.09 -0.47 -0.55 8.41 7.62 2ytnA17 HIS 27 HA -0.10 0.07 0.34 -0.75 4.63 4.19 2ytnA17 HIS 27 HB2 0.07 0.17 0.10 -0.04 3.26 3.57 2ytnA17 HIS 27 HB3 0.11 0.03 -0.05 -0.04 3.20 3.24 2ytnA17 HIS 27 HD2 0.02 -0.08 -0.03 -0.04 6.97 6.83 2ytnA17 HIS 27 HE1 0.05 0.04 -0.00 -0.04 7.75 7.80 2ytnA17 LEU 28 H -0.20 0.34 -0.16 -0.55 8.37 7.81 2ytnA17 LEU 28 HA -1.34 0.03 0.42 -0.75 4.35 2.71 2ytnA17 LEU 28 HB2 -0.05 0.01 0.03 -0.04 1.64 1.60 2ytnA17 LEU 28 HB3 -0.14 0.14 0.22 -0.04 1.64 1.81 2ytnA17 LEU 28 HG -0.03 0.03 -0.32 -0.04 1.64 1.27 2ytnA17 LEU 28 HD13 0.14 -0.02 -0.08 -0.04 0.93 0.93 2ytnA17 LEU 28 HD23 0.14 -0.01 -0.17 -0.04 0.89 0.81 2ytnA17 ALA 29 H -0.17 0.58 0.02 -0.55 8.40 8.29 2ytnA17 ALA 29 HA -0.07 -0.00 0.34 -0.75 4.34 3.86 2ytnA17 ALA 29 HB3 -0.09 0.02 0.03 -0.04 1.41 1.33 2ytnA17 ARG 30 H -0.14 0.52 -0.28 -0.55 8.46 8.00 2ytnA17 ARG 30 HA -0.09 0.04 0.43 -0.75 4.34 3.97 2ytnA17 ARG 30 HB2 -0.10 -0.03 0.05 -0.04 1.90 1.78 2ytnA17 ARG 30 HB3 -0.12 -0.02 0.08 -0.04 1.80 1.70 2ytnA17 ARG 30 HG2 -0.19 0.09 0.21 -0.04 1.67 1.74 2ytnA17 ARG 30 HG3 -0.14 0.12 -0.06 -0.04 1.67 1.54 2ytnA17 ARG 30 HD2 -0.19 -0.04 -0.05 -0.04 3.22 2.90 2ytnA17 ARG 30 HD3 -0.37 -0.10 -0.01 -0.04 3.22 2.70 2ytnA17 HIS 31 H -0.17 0.35 -0.29 -0.55 8.41 7.76 2ytnA17 HIS 31 HA -0.13 0.03 0.51 -0.75 4.63 4.28 2ytnA17 HIS 31 HB2 -0.27 -0.03 0.11 -0.04 3.26 3.04 2ytnA17 HIS 31 HB3 -0.67 0.09 0.35 -0.04 3.20 2.93 2ytnA17 HIS 31 HD2 0.03 -0.03 -0.01 -0.04 6.97 6.91 2ytnA17 HIS 31 HE1 0.07 0.03 -0.07 -0.04 7.75 7.74 2ytnA17 ARG 32 H -0.08 0.73 0.05 -0.55 8.46 8.62 2ytnA17 ARG 32 HA -0.12 -0.07 0.32 -0.75 4.34 3.71 2ytnA17 ARG 32 HB2 -0.03 0.22 0.05 -0.04 1.90 2.10 2ytnA17 ARG 32 HB3 0.06 -0.06 0.07 -0.04 1.80 1.83 2ytnA17 ARG 32 HG2 0.17 -0.15 0.05 -0.04 1.67 1.70 2ytnA17 ARG 32 HG3 0.03 0.23 -0.06 -0.04 1.67 1.84 2ytnA17 ARG 32 HD2 0.06 -0.07 -0.04 -0.04 3.22 3.13 2ytnA17 ARG 32 HD3 0.01 0.05 -0.00 -0.04 3.22 3.23 2ytnA17 GLY 33 H -0.16 0.20 -1.18 -0.55 8.43 6.74 2ytnA17 GLY 33 HA2 -0.07 -0.04 0.37 -0.51 4.01 3.76 2ytnA17 GLY 33 HA3 -0.10 0.11 0.27 -0.51 4.01 3.77 2ytnA17 ILE 34 H -0.29 0.63 0.05 -0.55 8.25 8.09 2ytnA17 ILE 34 HA -0.13 0.01 0.32 -0.75 4.18 3.63 2ytnA17 ILE 34 HB -0.16 -0.04 0.10 -0.04 1.89 1.75 2ytnA17 ILE 34 HG12 -0.92 0.16 -0.03 -0.04 1.49 0.66 2ytnA17 ILE 34 HG13 -0.96 0.05 -0.33 -0.04 1.21 -0.07 2ytnA17 ILE 34 HG23 -0.12 0.02 0.12 -0.04 0.93 0.91 2ytnA17 ILE 34 HD13 -0.17 -0.04 -0.08 -0.04 0.88 0.55 2ytnA17 HIS 35 H -0.27 0.23 -0.92 -0.55 8.41 6.91 2ytnA17 HIS 35 HA -0.04 0.04 0.63 -0.75 4.63 4.50 2ytnA17 HIS 35 HB2 -0.07 0.19 0.23 -0.04 3.26 3.57 2ytnA17 HIS 35 HB3 -0.03 -0.07 0.02 -0.04 3.20 3.07 2ytnA17 HIS 35 HD2 -0.09 -0.05 0.08 -0.04 6.97 6.87 2ytnA17 HIS 35 HE1 0.08 -0.00 -0.12 -0.04 7.75 7.67 2ytnA17 THR 36 H 0.05 0.14 0.15 -0.55 8.28 8.07 2ytnA17 THR 36 HA 0.02 -0.06 0.34 -0.75 4.39 3.94 2ytnA17 THR 36 HB -0.00 -0.03 0.19 -0.04 4.32 4.44 2ytnA17 THR 36 HG23 0.01 -0.02 0.07 -0.04 1.22 1.24 2ytnA17 GLY 37 H -0.00 0.05 0.17 -0.55 8.43 8.10 2ytnA17 GLY 37 HA2 -0.01 0.26 0.73 -0.51 4.01 4.48 2ytnA17 GLY 37 HA3 -0.00 -0.01 0.33 -0.51 4.01 3.81 2ytnA17 GLU 38 H -0.00 0.26 0.13 -0.55 8.60 8.44 2ytnA17 GLU 38 HA -0.01 0.02 0.49 -0.75 4.29 4.04 2ytnA17 GLU 38 HB2 -0.01 -0.03 -0.02 -0.04 2.09 2.00 2ytnA17 GLU 38 HB3 -0.01 0.19 -0.08 -0.04 1.99 2.05 2ytnA17 GLU 38 HG2 -0.01 -0.04 -0.10 -0.04 2.34 2.15 2ytnA17 GLU 38 HG3 -0.01 -0.01 -0.05 -0.04 2.34 2.23 2ytnA17 LYS 39 H -0.00 0.16 0.02 -0.55 8.42 8.04 2ytnA17 LYS 39 HA -0.00 0.23 0.87 -0.75 4.32 4.67 2ytnA17 LYS 39 HB2 -0.00 0.01 0.05 -0.04 1.87 1.89 2ytnA17 LYS 39 HB3 -0.00 0.03 -0.01 -0.04 1.79 1.77 2ytnA17 LYS 39 HG2 -0.00 -0.03 0.05 -0.04 1.46 1.44 2ytnA17 LYS 39 HG3 -0.00 0.02 0.13 -0.04 1.46 1.56 2ytnA17 LYS 39 HD2 -0.00 0.01 0.01 -0.04 1.69 1.66 2ytnA17 LYS 39 HD3 -0.00 0.01 -0.00 -0.04 1.68 1.64 2ytnA17 LYS 39 HE2 -0.00 0.01 0.02 -0.04 2.99 2.98 2ytnA17 LYS 39 HE3 -0.00 -0.01 0.00 -0.04 2.99 2.94 2ytnA17 PRO 40 HA -0.00 0.07 0.42 -0.51 4.44 4.41 2ytnA17 PRO 40 HB2 -0.00 0.04 -0.04 -0.04 2.28 2.24 2ytnA17 PRO 40 HB3 -0.01 0.00 0.04 -0.04 2.02 2.01 2ytnA17 PRO 40 HG2 -0.00 0.04 0.09 -0.04 2.03 2.11 2ytnA17 PRO 40 HG3 -0.01 0.05 0.02 -0.04 2.03 2.05 2ytnA17 PRO 40 HD2 -0.00 0.21 0.18 -0.04 3.68 4.03 2ytnA17 PRO 40 HD3 -0.01 0.06 -0.51 -0.04 3.65 3.15 2ytnA17 SER 41 H -0.00 0.20 -0.13 -0.55 8.46 7.98 2ytnA17 SER 41 HA -0.00 0.03 0.44 -0.75 4.49 4.21 2ytnA17 SER 41 HB2 -0.00 0.15 -0.14 -0.04 3.95 3.92 2ytnA17 SER 41 HB3 -0.00 -0.03 0.01 -0.04 3.93 3.87 2ytnA17 GLY 42 H -0.00 0.11 -0.07 -0.55 8.43 7.92 2ytnA17 GLY 42 HA2 -0.00 0.07 0.37 -0.51 4.01 3.93 2ytnA17 GLY 42 HA3 -0.00 0.07 0.45 -0.51 4.01 4.02 2ytnA17 PRO 43 HA -0.00 0.06 0.40 -0.51 4.44 4.39 2ytnA17 PRO 43 HB2 -0.00 -0.04 0.15 -0.04 2.28 2.35 2ytnA17 PRO 43 HB3 -0.00 0.03 0.13 -0.04 2.02 2.14 2ytnA17 PRO 43 HG2 -0.00 0.08 -0.04 -0.04 2.03 2.02 2ytnA17 PRO 43 HG3 -0.00 0.05 0.05 -0.04 2.03 2.08 2ytnA17 PRO 43 HD2 -0.00 0.16 0.09 -0.04 3.68 3.89 2ytnA17 PRO 43 HD3 -0.00 0.05 0.12 -0.04 3.65 3.77 2ytnA17 SER 44 H -0.00 0.07 0.15 -0.55 8.46 8.13 2ytnA17 SER 44 HA -0.00 -0.00 0.36 -0.75 4.49 4.10 2ytnA17 SER 44 HB2 -0.00 0.20 0.05 -0.04 3.95 4.16 2ytnA17 SER 44 HB3 -0.00 0.01 0.16 -0.04 3.93 4.06 2ytnA17 SER 45 H -0.00 -0.09 -0.09 -0.55 8.46 7.73 2ytnA17 SER 45 HA 0.00 0.13 0.26 -0.75 4.49 4.13 2ytnA17 SER 45 HB2 -0.00 0.02 0.10 -0.04 3.95 4.03 2ytnA17 SER 45 HB3 -0.00 -0.01 0.07 -0.04 3.93 3.95 2ytnA17 GLY 46 H 0.00 0.17 0.06 -0.55 8.43 8.12 2ytnA17 GLY 46 HA2 0.00 0.18 0.49 -0.51 4.01 4.17 2ytnA17 GLY 46 HA3 0.00 0.10 0.16 -0.51 4.01 3.76