============================================================================= 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 -10.613 -6.499 0.904 -99.200 -91.000 PHE 22 1.000 -3.644 -3.906 -4.364 -99.200 -91.000 HIS 27 0.900 -1.057 -9.732 -2.047 -99.200 -91.000 HIS 31 0.900 -1.062 0.037 -4.006 -99.200 -91.000 HIS 35 0.900 -0.888 5.223 -3.618 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ytnA18 GLY 1 HA2 0.00 -0.11 0.20 -0.51 4.01 3.59 2ytnA18 GLY 1 HA3 0.00 -0.00 0.09 -0.51 4.01 3.59 2ytnA18 SER 2 H 0.00 0.05 0.05 -0.55 8.46 8.01 2ytnA18 SER 2 HA 0.00 0.03 0.45 -0.75 4.49 4.22 2ytnA18 SER 2 HB2 0.00 -0.03 0.10 -0.04 3.95 3.98 2ytnA18 SER 2 HB3 0.00 0.08 -0.02 -0.04 3.93 3.95 2ytnA18 SER 3 H 0.00 0.06 0.15 -0.55 8.46 8.12 2ytnA18 SER 3 HA -0.00 -0.00 0.33 -0.75 4.49 4.06 2ytnA18 SER 3 HB2 -0.00 -0.00 0.15 -0.04 3.95 4.06 2ytnA18 SER 3 HB3 -0.00 -0.03 0.14 -0.04 3.93 3.99 2ytnA18 GLY 4 H -0.00 0.06 0.04 -0.55 8.43 7.99 2ytnA18 GLY 4 HA2 -0.00 0.13 0.69 -0.51 4.01 4.32 2ytnA18 GLY 4 HA3 -0.00 0.01 0.38 -0.51 4.01 3.90 2ytnA18 SER 5 H -0.00 0.19 0.16 -0.55 8.46 8.26 2ytnA18 SER 5 HA -0.00 0.18 0.98 -0.75 4.49 4.89 2ytnA18 SER 5 HB2 -0.00 0.01 -0.01 -0.04 3.95 3.91 2ytnA18 SER 5 HB3 -0.00 -0.01 0.08 -0.04 3.93 3.95 2ytnA18 SER 6 H -0.00 0.22 0.19 -0.55 8.46 8.31 2ytnA18 SER 6 HA -0.00 0.20 0.90 -0.75 4.49 4.84 2ytnA18 SER 6 HB2 -0.00 -0.01 0.04 -0.04 3.95 3.94 2ytnA18 SER 6 HB3 -0.00 0.03 -0.14 -0.04 3.93 3.77 2ytnA18 GLY 7 H -0.00 0.18 -0.01 -0.55 8.43 8.05 2ytnA18 GLY 7 HA2 -0.00 0.09 0.51 -0.51 4.01 4.09 2ytnA18 GLY 7 HA3 -0.00 0.05 0.33 -0.51 4.01 3.88 2ytnA18 THR 8 H -0.01 0.23 0.05 -0.55 8.28 8.01 2ytnA18 THR 8 HA -0.01 0.14 0.62 -0.75 4.39 4.39 2ytnA18 THR 8 HB -0.00 -0.04 -0.02 -0.04 4.32 4.22 2ytnA18 THR 8 HG23 -0.00 -0.01 -0.06 -0.04 1.22 1.10 2ytnA18 GLY 9 H -0.01 0.27 0.08 -0.55 8.43 8.22 2ytnA18 GLY 9 HA2 -0.01 0.04 0.22 -0.51 4.01 3.75 2ytnA18 GLY 9 HA3 -0.01 0.15 0.91 -0.51 4.01 4.54 2ytnA18 LYS 10 H -0.02 0.16 0.10 -0.55 8.42 8.11 2ytnA18 LYS 10 HA -0.03 0.03 0.30 -0.75 4.32 3.86 2ytnA18 LYS 10 HB2 -0.02 0.14 -0.38 -0.04 1.87 1.57 2ytnA18 LYS 10 HB3 -0.02 0.00 0.25 -0.04 1.79 1.98 2ytnA18 LYS 10 HG2 -0.02 0.02 -0.05 -0.04 1.46 1.37 2ytnA18 LYS 10 HG3 -0.02 0.00 0.01 -0.04 1.46 1.42 2ytnA18 LYS 10 HD2 -0.01 0.03 -0.07 -0.04 1.69 1.59 2ytnA18 LYS 10 HD3 -0.02 -0.11 -0.16 -0.04 1.68 1.36 2ytnA18 LYS 10 HE2 -0.01 0.05 -0.29 -0.04 2.99 2.70 2ytnA18 LYS 10 HE3 -0.01 0.03 -0.13 -0.04 2.99 2.83 2ytnA18 LYS 11 H -0.05 0.12 -0.09 -0.55 8.42 7.85 2ytnA18 LYS 11 HA -0.05 0.19 0.62 -0.75 4.32 4.33 2ytnA18 LYS 11 HB2 -0.02 -0.07 -0.17 -0.04 1.87 1.57 2ytnA18 LYS 11 HB3 -0.03 0.14 -0.18 -0.04 1.79 1.68 2ytnA18 LYS 11 HG2 -0.03 -0.20 -0.47 -0.04 1.46 0.73 2ytnA18 LYS 11 HG3 -0.02 -0.05 -0.35 -0.04 1.46 1.01 2ytnA18 LYS 11 HD2 0.00 -0.01 -0.22 -0.04 1.69 1.42 2ytnA18 LYS 11 HD3 -0.02 0.10 -0.20 -0.04 1.68 1.52 2ytnA18 LYS 11 HE2 -0.01 0.09 0.01 -0.04 2.99 3.03 2ytnA18 LYS 11 HE3 -0.00 -0.04 -0.13 -0.04 2.99 2.78 2ytnA18 PRO 12 HA -0.37 0.09 0.44 -0.51 4.44 4.09 2ytnA18 PRO 12 HB2 -0.15 0.07 -0.05 -0.04 2.28 2.12 2ytnA18 PRO 12 HB3 -0.12 0.04 0.11 -0.04 2.02 2.01 2ytnA18 PRO 12 HG2 0.08 0.01 -0.09 -0.04 2.03 1.99 2ytnA18 PRO 12 HG3 0.02 0.02 0.03 -0.04 2.03 2.07 2ytnA18 PRO 12 HD2 -0.03 0.12 0.11 -0.04 3.68 3.83 2ytnA18 PRO 12 HD3 -0.05 0.17 0.11 -0.04 3.65 3.85 2ytnA18 TYR 13 H 0.04 0.18 -0.08 -0.55 8.29 7.88 2ytnA18 TYR 13 HA 0.05 0.15 0.58 -0.75 4.56 4.59 2ytnA18 TYR 13 HB2 0.13 0.00 -0.05 -0.04 3.06 3.10 2ytnA18 TYR 13 HB3 0.09 0.00 -0.01 -0.04 2.98 3.02 2ytnA18 TYR 13 HD2 0.05 0.13 -0.14 -0.04 7.15 7.15 2ytnA18 TYR 13 HE2 0.03 0.05 0.02 -0.04 6.85 6.91 2ytnA18 LYS 14 H 0.16 0.24 0.09 -0.55 8.42 8.35 2ytnA18 LYS 14 HA 0.14 0.32 1.10 -0.75 4.32 5.13 2ytnA18 LYS 14 HB2 0.04 -0.02 -0.19 -0.04 1.87 1.67 2ytnA18 LYS 14 HB3 0.06 -0.04 -0.05 -0.04 1.79 1.72 2ytnA18 LYS 14 HG2 0.07 -0.02 -0.36 -0.04 1.46 1.11 2ytnA18 LYS 14 HG3 0.03 0.13 -0.21 -0.04 1.46 1.36 2ytnA18 LYS 14 HD2 0.02 -0.05 -0.14 -0.04 1.69 1.48 2ytnA18 LYS 14 HD3 0.04 -0.04 -0.23 -0.04 1.68 1.41 2ytnA18 LYS 14 HE2 0.03 -0.01 -0.08 -0.04 2.99 2.88 2ytnA18 LYS 14 HE3 0.01 0.09 -0.08 -0.04 2.99 2.96 2ytnA18 CYS 15 H 0.18 0.62 0.16 -0.55 8.50 8.91 2ytnA18 CYS 15 HA 0.18 0.13 0.63 -0.75 4.58 4.77 2ytnA18 CYS 15 HB2 0.40 0.10 0.08 -0.04 2.97 3.51 2ytnA18 CYS 15 HB3 0.29 -0.35 0.29 -0.04 2.97 3.15 2ytnA18 ASN 16 H 0.09 0.24 0.20 -0.55 8.53 8.51 2ytnA18 ASN 16 HA 0.04 0.15 0.37 -0.75 4.76 4.57 2ytnA18 ASN 16 HB2 0.04 0.02 0.11 -0.04 2.88 3.01 2ytnA18 ASN 16 HB3 0.02 0.01 0.03 -0.04 2.79 2.82 2ytnA18 ASN 16 HD21 0.01 0.01 0.04 -0.04 7.03 7.05 2ytnA18 ASN 16 HD22 -0.00 0.03 0.19 -0.04 7.74 7.92 2ytnA18 GLU 17 H 0.06 -0.20 -0.77 -0.55 8.60 7.14 2ytnA18 GLU 17 HA -0.14 0.24 0.72 -0.75 4.29 4.36 2ytnA18 GLU 17 HB2 -0.29 -0.15 0.06 -0.04 2.09 1.66 2ytnA18 GLU 17 HB3 -1.08 0.10 -0.03 -0.04 1.99 0.94 2ytnA18 GLU 17 HG2 -0.04 -0.11 -0.14 -0.04 2.34 2.01 2ytnA18 GLU 17 HG3 0.01 0.02 0.00 -0.04 2.34 2.33 2ytnA18 CYS 18 H 0.13 -0.17 0.02 -0.55 8.50 7.93 2ytnA18 CYS 18 HA 0.04 0.29 0.88 -0.75 4.58 5.04 2ytnA18 CYS 18 HB2 0.17 0.06 -0.03 -0.04 2.97 3.12 2ytnA18 CYS 18 HB3 0.34 0.07 -0.04 -0.04 2.97 3.30 2ytnA18 GLY 19 H 0.13 -0.17 0.23 -0.55 8.43 8.08 2ytnA18 GLY 19 HA2 0.05 0.13 0.29 -0.51 4.01 3.97 2ytnA18 GLY 19 HA3 0.03 0.24 0.93 -0.51 4.01 4.70 2ytnA18 LYS 20 H 0.10 -0.18 0.22 -0.55 8.42 8.01 2ytnA18 LYS 20 HA -0.10 0.26 0.70 -0.75 4.32 4.42 2ytnA18 LYS 20 HB2 -0.06 -0.10 0.11 -0.04 1.87 1.77 2ytnA18 LYS 20 HB3 -0.57 0.03 0.08 -0.04 1.79 1.29 2ytnA18 LYS 20 HG2 -0.19 0.05 0.04 -0.04 1.46 1.32 2ytnA18 LYS 20 HG3 -0.04 0.05 -0.12 -0.04 1.46 1.31 2ytnA18 LYS 20 HD2 0.08 -0.06 -0.02 -0.04 1.69 1.64 2ytnA18 LYS 20 HD3 -0.11 0.02 -0.01 -0.04 1.68 1.53 2ytnA18 LYS 20 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.95 2ytnA18 LYS 20 HE3 0.04 0.03 -0.06 -0.04 2.99 2.96 2ytnA18 VAL 21 H -0.43 0.24 0.20 -0.55 8.24 7.70 2ytnA18 VAL 21 HA 0.01 0.28 1.00 -0.75 4.13 4.68 2ytnA18 VAL 21 HB -0.12 -0.03 0.02 -0.04 2.12 1.95 2ytnA18 VAL 21 HG13 0.01 -0.03 -0.09 -0.04 0.97 0.83 2ytnA18 VAL 21 HG23 -0.05 0.03 -0.28 -0.04 0.95 0.62 2ytnA18 PHE 22 H 0.29 0.54 0.16 -0.55 8.34 8.77 2ytnA18 PHE 22 HA -0.01 0.17 0.97 -0.75 4.62 5.00 2ytnA18 PHE 22 HB2 0.06 0.04 0.02 -0.04 3.15 3.23 2ytnA18 PHE 22 HB3 0.04 -0.04 0.02 -0.04 3.06 3.03 2ytnA18 PHE 22 HD2 0.04 0.01 -0.16 -0.04 7.28 7.13 2ytnA18 PHE 22 HE2 -0.16 -0.02 -0.11 -0.04 7.38 7.05 2ytnA18 PHE 22 HZ -1.18 0.01 -0.06 -0.04 7.32 6.05 2ytnA18 THR 23 H 0.03 0.23 0.12 -0.55 8.28 8.11 2ytnA18 THR 23 HA 0.09 0.06 0.35 -0.75 4.39 4.14 2ytnA18 THR 23 HB -0.01 0.05 0.14 -0.04 4.32 4.46 2ytnA18 THR 23 HG23 -0.07 0.01 -0.02 -0.04 1.22 1.10 2ytnA18 GLN 24 H 0.11 -0.01 -0.74 -0.55 8.47 7.29 2ytnA18 GLN 24 HA 0.12 0.24 0.94 -0.75 4.36 4.90 2ytnA18 GLN 24 HB2 0.02 -0.04 0.03 -0.04 2.15 2.12 2ytnA18 GLN 24 HB3 0.06 -0.08 0.01 -0.04 2.02 1.97 2ytnA18 GLN 24 HG2 0.05 0.12 -0.04 -0.04 2.40 2.49 2ytnA18 GLN 24 HG3 -0.01 -0.04 -0.31 -0.04 2.39 1.99 2ytnA18 GLN 24 HE21 0.03 0.05 -0.02 -0.04 6.97 6.99 2ytnA18 GLN 24 HE22 0.04 0.03 -0.01 -0.04 7.69 7.70 2ytnA18 ASN 25 H -0.41 0.26 0.13 -0.55 8.53 7.97 2ytnA18 ASN 25 HA -0.57 0.11 0.39 -0.75 4.76 3.93 2ytnA18 ASN 25 HB2 -0.48 0.05 0.05 -0.04 2.88 2.46 2ytnA18 ASN 25 HB3 -1.42 0.12 0.13 -0.04 2.79 1.57 2ytnA18 ASN 25 HD21 -0.16 0.03 -0.08 -0.04 7.03 6.78 2ytnA18 ASN 25 HD22 -0.10 0.04 -0.02 -0.04 7.74 7.63 2ytnA18 SER 26 H -0.12 0.14 -0.12 -0.55 8.46 7.82 2ytnA18 SER 26 HA -0.10 0.09 0.35 -0.75 4.49 4.08 2ytnA18 SER 26 HB2 -0.04 0.05 0.09 -0.04 3.95 4.02 2ytnA18 SER 26 HB3 0.04 -0.04 0.02 -0.04 3.93 3.91 2ytnA18 HIS 27 H 0.12 0.13 -0.48 -0.55 8.41 7.63 2ytnA18 HIS 27 HA -0.10 0.09 0.39 -0.75 4.63 4.26 2ytnA18 HIS 27 HB2 0.06 0.13 0.09 -0.04 3.26 3.50 2ytnA18 HIS 27 HB3 0.12 0.02 -0.01 -0.04 3.20 3.28 2ytnA18 HIS 27 HD2 0.00 -0.09 -0.05 -0.04 6.97 6.79 2ytnA18 HIS 27 HE1 0.04 0.04 -0.00 -0.04 7.75 7.79 2ytnA18 LEU 28 H -0.23 0.36 -0.28 -0.55 8.37 7.68 2ytnA18 LEU 28 HA -1.36 0.05 0.53 -0.75 4.35 2.82 2ytnA18 LEU 28 HB2 -0.14 -0.02 -0.00 -0.04 1.64 1.44 2ytnA18 LEU 28 HB3 -0.18 0.14 0.19 -0.04 1.64 1.75 2ytnA18 LEU 28 HG -0.03 0.03 -0.29 -0.04 1.64 1.31 2ytnA18 LEU 28 HD13 0.19 -0.04 -0.08 -0.04 0.93 0.95 2ytnA18 LEU 28 HD23 0.15 0.00 -0.24 -0.04 0.89 0.76 2ytnA18 ALA 29 H -0.18 0.68 0.07 -0.55 8.40 8.42 2ytnA18 ALA 29 HA -0.07 0.03 0.36 -0.75 4.34 3.90 2ytnA18 ALA 29 HB3 -0.09 0.02 0.05 -0.04 1.41 1.34 2ytnA18 ARG 30 H -0.14 0.44 -0.22 -0.55 8.46 7.98 2ytnA18 ARG 30 HA -0.09 0.08 0.41 -0.75 4.34 3.99 2ytnA18 ARG 30 HB2 -0.10 -0.01 0.06 -0.04 1.90 1.81 2ytnA18 ARG 30 HB3 -0.12 0.02 0.10 -0.04 1.80 1.76 2ytnA18 ARG 30 HG2 -0.18 0.11 0.04 -0.04 1.67 1.59 2ytnA18 ARG 30 HG3 -0.10 -0.00 -0.23 -0.04 1.67 1.29 2ytnA18 ARG 30 HD2 -0.22 -0.01 -0.04 -0.04 3.22 2.90 2ytnA18 ARG 30 HD3 -0.35 -0.07 0.02 -0.04 3.22 2.78 2ytnA18 HIS 31 H -0.15 0.18 -0.52 -0.55 8.41 7.37 2ytnA18 HIS 31 HA -0.12 0.06 0.50 -0.75 4.63 4.32 2ytnA18 HIS 31 HB2 -0.17 0.01 0.13 -0.04 3.26 3.19 2ytnA18 HIS 31 HB3 -0.59 0.08 0.31 -0.04 3.20 2.95 2ytnA18 HIS 31 HD2 0.04 -0.01 -0.02 -0.04 6.97 6.93 2ytnA18 HIS 31 HE1 0.09 0.04 -0.07 -0.04 7.75 7.76 2ytnA18 ARG 32 H -0.06 0.75 0.06 -0.55 8.46 8.66 2ytnA18 ARG 32 HA -0.12 -0.08 0.31 -0.75 4.34 3.69 2ytnA18 ARG 32 HB2 -0.03 0.22 0.07 -0.04 1.90 2.12 2ytnA18 ARG 32 HB3 0.04 -0.04 0.07 -0.04 1.80 1.83 2ytnA18 ARG 32 HG2 0.15 -0.14 0.05 -0.04 1.67 1.69 2ytnA18 ARG 32 HG3 0.09 0.20 0.07 -0.04 1.67 1.99 2ytnA18 ARG 32 HD2 0.03 -0.09 -0.12 -0.04 3.22 3.00 2ytnA18 ARG 32 HD3 -0.01 0.05 -0.01 -0.04 3.22 3.21 2ytnA18 GLY 33 H -0.16 0.15 -1.20 -0.55 8.43 6.66 2ytnA18 GLY 33 HA2 -0.07 0.13 0.43 -0.51 4.01 3.99 2ytnA18 GLY 33 HA3 -0.10 0.07 0.29 -0.51 4.01 3.75 2ytnA18 ILE 34 H -0.30 0.64 0.02 -0.55 8.25 8.06 2ytnA18 ILE 34 HA -0.13 0.01 0.28 -0.75 4.18 3.58 2ytnA18 ILE 34 HB -0.17 -0.04 0.07 -0.04 1.89 1.71 2ytnA18 ILE 34 HG12 -0.91 0.16 -0.04 -0.04 1.49 0.66 2ytnA18 ILE 34 HG13 -1.06 0.04 -0.34 -0.04 1.21 -0.19 2ytnA18 ILE 34 HG23 -0.13 -0.00 0.10 -0.04 0.93 0.86 2ytnA18 ILE 34 HD13 -0.20 -0.04 -0.09 -0.04 0.88 0.50 2ytnA18 HIS 35 H -0.27 0.31 -0.90 -0.55 8.41 7.00 2ytnA18 HIS 35 HA -0.04 0.07 0.64 -0.75 4.63 4.54 2ytnA18 HIS 35 HB2 -0.07 0.20 0.20 -0.04 3.26 3.56 2ytnA18 HIS 35 HB3 -0.03 -0.05 -0.01 -0.04 3.20 3.07 2ytnA18 HIS 35 HD2 -0.07 -0.05 0.04 -0.04 6.97 6.84 2ytnA18 HIS 35 HE1 0.08 0.01 -0.14 -0.04 7.75 7.66 2ytnA18 THR 36 H 0.04 0.33 0.17 -0.55 8.28 8.26 2ytnA18 THR 36 HA 0.02 0.12 0.93 -0.75 4.39 4.70 2ytnA18 THR 36 HB 0.02 -0.03 -0.03 -0.04 4.32 4.24 2ytnA18 THR 36 HG23 0.01 0.01 0.00 -0.04 1.22 1.19 2ytnA18 GLY 37 H -0.00 0.10 0.01 -0.55 8.43 7.99 2ytnA18 GLY 37 HA2 -0.01 -0.00 0.39 -0.51 4.01 3.87 2ytnA18 GLY 37 HA3 -0.02 0.16 0.44 -0.51 4.01 4.07 2ytnA18 GLU 38 H -0.01 0.27 -0.06 -0.55 8.60 8.26 2ytnA18 GLU 38 HA -0.01 0.01 0.50 -0.75 4.29 4.04 2ytnA18 GLU 38 HB2 -0.01 0.19 0.01 -0.04 2.09 2.23 2ytnA18 GLU 38 HB3 -0.01 -0.03 -0.04 -0.04 1.99 1.88 2ytnA18 GLU 38 HG2 -0.01 0.00 -0.26 -0.04 2.34 2.03 2ytnA18 GLU 38 HG3 -0.01 -0.01 0.01 -0.04 2.34 2.29 2ytnA18 LYS 39 H -0.00 0.21 0.11 -0.55 8.42 8.18 2ytnA18 LYS 39 HA -0.00 0.09 0.45 -0.75 4.32 4.10 2ytnA18 LYS 39 HB2 0.00 0.04 -0.02 -0.04 1.87 1.85 2ytnA18 LYS 39 HB3 -0.00 0.21 0.04 -0.04 1.79 2.00 2ytnA18 LYS 39 HG2 0.00 -0.20 -0.25 -0.04 1.46 0.97 2ytnA18 LYS 39 HG3 0.01 -0.02 -0.11 -0.04 1.46 1.29 2ytnA18 LYS 39 HD2 0.02 0.04 -0.02 -0.04 1.69 1.69 2ytnA18 LYS 39 HD3 0.01 -0.02 -0.06 -0.04 1.68 1.57 2ytnA18 LYS 39 HE2 -0.00 -0.03 -0.16 -0.04 2.99 2.75 2ytnA18 LYS 39 HE3 0.01 0.14 -0.18 -0.04 2.99 2.91 2ytnA18 PRO 40 HA 0.00 0.04 0.46 -0.51 4.44 4.43 2ytnA18 PRO 40 HB2 0.00 0.04 0.13 -0.04 2.28 2.41 2ytnA18 PRO 40 HB3 0.00 0.00 0.11 -0.04 2.02 2.09 2ytnA18 PRO 40 HG2 0.00 0.05 0.16 -0.04 2.03 2.20 2ytnA18 PRO 40 HG3 0.00 0.02 0.10 -0.04 2.03 2.11 2ytnA18 PRO 40 HD2 0.00 0.14 0.19 -0.04 3.68 3.97 2ytnA18 PRO 40 HD3 -0.00 0.10 0.14 -0.04 3.65 3.85 2ytnA18 SER 41 H 0.00 0.33 0.34 -0.55 8.46 8.59 2ytnA18 SER 41 HA 0.00 0.09 0.62 -0.75 4.49 4.45 2ytnA18 SER 41 HB2 0.01 -0.02 -0.01 -0.04 3.95 3.89 2ytnA18 SER 41 HB3 0.01 0.08 -0.19 -0.04 3.93 3.79 2ytnA18 GLY 42 H 0.00 0.22 0.03 -0.55 8.43 8.14 2ytnA18 GLY 42 HA2 0.00 -0.01 0.33 -0.51 4.01 3.82 2ytnA18 GLY 42 HA3 0.00 0.16 0.84 -0.51 4.01 4.50 2ytnA18 PRO 43 HA 0.00 0.07 0.42 -0.51 4.44 4.42 2ytnA18 PRO 43 HB2 0.00 -0.01 0.07 -0.04 2.28 2.30 2ytnA18 PRO 43 HB3 0.00 0.03 0.11 -0.04 2.02 2.13 2ytnA18 PRO 43 HG2 0.00 0.05 -0.10 -0.04 2.03 1.94 2ytnA18 PRO 43 HG3 0.00 0.04 0.02 -0.04 2.03 2.06 2ytnA18 PRO 43 HD2 0.00 0.14 -0.09 -0.04 3.68 3.69 2ytnA18 PRO 43 HD3 0.00 0.13 0.14 -0.04 3.65 3.88 2ytnA18 SER 44 H 0.00 0.10 0.13 -0.55 8.46 8.15 2ytnA18 SER 44 HA 0.00 0.02 0.29 -0.75 4.49 4.05 2ytnA18 SER 44 HB2 0.00 -0.05 -0.06 -0.04 3.95 3.80 2ytnA18 SER 44 HB3 0.00 0.15 -0.07 -0.04 3.93 3.96 2ytnA18 SER 45 H 0.00 -0.01 -0.23 -0.55 8.46 7.67 2ytnA18 SER 45 HA 0.00 0.09 0.55 -0.75 4.49 4.38 2ytnA18 SER 45 HB2 0.00 0.20 0.07 -0.04 3.95 4.18 2ytnA18 SER 45 HB3 0.00 -0.09 0.12 -0.04 3.93 3.92 2ytnA18 GLY 46 H 0.00 0.16 0.12 -0.55 8.43 8.17 2ytnA18 GLY 46 HA2 0.00 0.23 0.74 -0.51 4.01 4.47 2ytnA18 GLY 46 HA3 0.00 0.06 0.14 -0.51 4.01 3.70