============================================================================= 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 -10.634 -6.582 0.703 -99.200 -91.000 PHE 22 1.000 -3.640 -3.780 -4.335 -99.200 -91.000 HIS 27 0.900 -1.313 -9.695 -2.264 -99.200 -91.000 HIS 31 0.900 -1.093 0.157 -3.980 -99.200 -91.000 HIS 35 0.900 -0.970 5.567 -3.609 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ytnA13 GLY 1 HA2 -0.00 -0.09 0.20 -0.51 4.01 3.61 2ytnA13 GLY 1 HA3 0.00 -0.02 0.13 -0.51 4.01 3.61 2ytnA13 SER 2 H -0.00 0.11 0.08 -0.55 8.46 8.10 2ytnA13 SER 2 HA -0.00 0.18 0.91 -0.75 4.49 4.82 2ytnA13 SER 2 HB2 -0.00 -0.04 0.17 -0.04 3.95 4.04 2ytnA13 SER 2 HB3 -0.00 0.00 0.01 -0.04 3.93 3.90 2ytnA13 SER 3 H -0.00 0.35 0.22 -0.55 8.46 8.48 2ytnA13 SER 3 HA -0.00 0.06 0.41 -0.75 4.49 4.21 2ytnA13 SER 3 HB2 -0.00 -0.10 0.09 -0.04 3.95 3.90 2ytnA13 SER 3 HB3 -0.00 0.19 -0.17 -0.04 3.93 3.90 2ytnA13 GLY 4 H -0.00 0.09 0.04 -0.55 8.43 8.02 2ytnA13 GLY 4 HA2 -0.00 -0.02 0.38 -0.51 4.01 3.86 2ytnA13 GLY 4 HA3 -0.00 0.24 0.92 -0.51 4.01 4.66 2ytnA13 SER 5 H -0.00 0.24 0.14 -0.55 8.46 8.30 2ytnA13 SER 5 HA -0.00 0.09 0.61 -0.75 4.49 4.43 2ytnA13 SER 5 HB2 -0.00 0.03 0.06 -0.04 3.95 4.00 2ytnA13 SER 5 HB3 -0.00 0.07 -0.18 -0.04 3.93 3.78 2ytnA13 SER 6 H -0.00 0.11 0.11 -0.55 8.46 8.13 2ytnA13 SER 6 HA -0.00 0.02 0.39 -0.75 4.49 4.14 2ytnA13 SER 6 HB2 -0.00 -0.02 0.09 -0.04 3.95 3.98 2ytnA13 SER 6 HB3 -0.00 0.07 -0.04 -0.04 3.93 3.91 2ytnA13 GLY 7 H -0.00 0.10 0.19 -0.55 8.43 8.18 2ytnA13 GLY 7 HA2 -0.00 0.15 0.82 -0.51 4.01 4.47 2ytnA13 GLY 7 HA3 -0.00 0.02 0.34 -0.51 4.01 3.86 2ytnA13 THR 8 H -0.01 0.25 0.19 -0.55 8.28 8.17 2ytnA13 THR 8 HA -0.01 0.17 0.88 -0.75 4.39 4.68 2ytnA13 THR 8 HB -0.01 0.01 0.01 -0.04 4.32 4.29 2ytnA13 THR 8 HG23 -0.01 -0.04 -0.06 -0.04 1.22 1.07 2ytnA13 GLY 9 H -0.01 0.20 0.06 -0.55 8.43 8.13 2ytnA13 GLY 9 HA2 -0.01 0.01 0.41 -0.51 4.01 3.90 2ytnA13 GLY 9 HA3 -0.01 0.11 0.33 -0.51 4.01 3.92 2ytnA13 LYS 10 H -0.02 0.17 0.12 -0.55 8.42 8.14 2ytnA13 LYS 10 HA -0.03 0.19 0.94 -0.75 4.32 4.66 2ytnA13 LYS 10 HB2 -0.02 -0.03 0.11 -0.04 1.87 1.89 2ytnA13 LYS 10 HB3 -0.03 0.04 -0.06 -0.04 1.79 1.69 2ytnA13 LYS 10 HG2 -0.02 0.01 -0.02 -0.04 1.46 1.39 2ytnA13 LYS 10 HG3 -0.02 0.07 -0.01 -0.04 1.46 1.46 2ytnA13 LYS 10 HD2 -0.02 -0.10 -0.27 -0.04 1.69 1.26 2ytnA13 LYS 10 HD3 -0.02 0.00 -0.05 -0.04 1.68 1.58 2ytnA13 LYS 10 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.91 2ytnA13 LYS 10 HE3 -0.01 0.03 -0.04 -0.04 2.99 2.93 2ytnA13 LYS 11 H -0.04 0.28 0.13 -0.55 8.42 8.23 2ytnA13 LYS 11 HA -0.05 0.17 0.68 -0.75 4.32 4.36 2ytnA13 LYS 11 HB2 -0.03 -0.02 -0.06 -0.04 1.87 1.71 2ytnA13 LYS 11 HB3 -0.03 0.05 -0.36 -0.04 1.79 1.41 2ytnA13 LYS 11 HG2 -0.03 -0.01 -0.45 -0.04 1.46 0.93 2ytnA13 LYS 11 HG3 0.00 0.01 -0.36 -0.04 1.46 1.07 2ytnA13 LYS 11 HD2 -0.01 0.04 -0.21 -0.04 1.69 1.47 2ytnA13 LYS 11 HD3 -0.02 -0.06 -0.20 -0.04 1.68 1.36 2ytnA13 LYS 11 HE2 -0.01 -0.02 -0.09 -0.04 2.99 2.83 2ytnA13 LYS 11 HE3 0.01 -0.02 -0.12 -0.04 2.99 2.82 2ytnA13 PRO 12 HA -0.38 0.08 0.46 -0.51 4.44 4.09 2ytnA13 PRO 12 HB2 -0.46 0.11 0.01 -0.04 2.28 1.90 2ytnA13 PRO 12 HB3 -0.20 0.01 0.13 -0.04 2.02 1.92 2ytnA13 PRO 12 HG2 0.03 0.04 -0.05 -0.04 2.03 2.02 2ytnA13 PRO 12 HG3 -0.02 0.01 0.07 -0.04 2.03 2.05 2ytnA13 PRO 12 HD2 -0.04 0.10 0.12 -0.04 3.68 3.82 2ytnA13 PRO 12 HD3 -0.07 0.15 0.12 -0.04 3.65 3.82 2ytnA13 TYR 13 H -0.00 0.16 -0.06 -0.55 8.29 7.84 2ytnA13 TYR 13 HA 0.06 0.15 0.64 -0.75 4.56 4.66 2ytnA13 TYR 13 HB2 0.14 0.03 -0.01 -0.04 3.06 3.17 2ytnA13 TYR 13 HB3 0.09 -0.01 -0.00 -0.04 2.98 3.01 2ytnA13 TYR 13 HD2 0.05 0.17 -0.16 -0.04 7.15 7.17 2ytnA13 TYR 13 HE2 0.02 0.05 0.05 -0.04 6.85 6.92 2ytnA13 LYS 14 H 0.16 0.23 0.10 -0.55 8.42 8.36 2ytnA13 LYS 14 HA 0.14 0.32 1.12 -0.75 4.32 5.15 2ytnA13 LYS 14 HB2 0.05 -0.02 -0.16 -0.04 1.87 1.69 2ytnA13 LYS 14 HB3 0.07 -0.03 -0.05 -0.04 1.79 1.74 2ytnA13 LYS 14 HG2 0.08 -0.03 -0.31 -0.04 1.46 1.16 2ytnA13 LYS 14 HG3 0.04 0.14 -0.17 -0.04 1.46 1.43 2ytnA13 LYS 14 HD2 0.02 -0.02 -0.14 -0.04 1.69 1.51 2ytnA13 LYS 14 HD3 0.04 -0.04 -0.21 -0.04 1.68 1.43 2ytnA13 LYS 14 HE2 0.02 -0.01 -0.09 -0.04 2.99 2.87 2ytnA13 LYS 14 HE3 0.03 -0.03 -0.06 -0.04 2.99 2.88 2ytnA13 CYS 15 H 0.17 0.66 0.18 -0.55 8.50 8.96 2ytnA13 CYS 15 HA 0.19 0.15 0.71 -0.75 4.58 4.88 2ytnA13 CYS 15 HB2 0.43 0.11 0.06 -0.04 2.97 3.53 2ytnA13 CYS 15 HB3 0.29 -0.39 0.29 -0.04 2.97 3.12 2ytnA13 ASN 16 H 0.09 0.24 0.17 -0.55 8.53 8.48 2ytnA13 ASN 16 HA 0.04 0.17 0.41 -0.75 4.76 4.62 2ytnA13 ASN 16 HB2 0.03 -0.01 0.08 -0.04 2.88 2.93 2ytnA13 ASN 16 HB3 0.01 0.06 0.14 -0.04 2.79 2.96 2ytnA13 ASN 16 HD21 0.03 0.04 -0.03 -0.04 7.03 7.02 2ytnA13 ASN 16 HD22 0.03 0.01 -0.06 -0.04 7.74 7.68 2ytnA13 GLU 17 H 0.06 -0.20 -0.76 -0.55 8.60 7.15 2ytnA13 GLU 17 HA -0.15 0.26 0.78 -0.75 4.29 4.42 2ytnA13 GLU 17 HB2 -0.31 -0.16 0.07 -0.04 2.09 1.65 2ytnA13 GLU 17 HB3 -1.20 0.10 -0.03 -0.04 1.99 0.82 2ytnA13 GLU 17 HG2 -0.08 -0.12 -0.14 -0.04 2.34 1.96 2ytnA13 GLU 17 HG3 -0.15 0.03 -0.00 -0.04 2.34 2.17 2ytnA13 CYS 18 H 0.16 -0.18 0.03 -0.55 8.50 7.97 2ytnA13 CYS 18 HA 0.08 0.29 0.89 -0.75 4.58 5.09 2ytnA13 CYS 18 HB2 0.17 0.06 -0.04 -0.04 2.97 3.13 2ytnA13 CYS 18 HB3 0.39 0.07 -0.03 -0.04 2.97 3.36 2ytnA13 GLY 19 H 0.15 -0.21 0.23 -0.55 8.43 8.04 2ytnA13 GLY 19 HA2 0.05 0.15 0.32 -0.51 4.01 4.02 2ytnA13 GLY 19 HA3 0.04 0.24 0.94 -0.51 4.01 4.72 2ytnA13 LYS 20 H 0.11 -0.20 0.23 -0.55 8.42 8.01 2ytnA13 LYS 20 HA -0.10 0.26 0.71 -0.75 4.32 4.43 2ytnA13 LYS 20 HB2 -0.08 -0.10 0.09 -0.04 1.87 1.74 2ytnA13 LYS 20 HB3 -0.55 0.02 0.13 -0.04 1.79 1.35 2ytnA13 LYS 20 HG2 -0.14 0.07 0.01 -0.04 1.46 1.36 2ytnA13 LYS 20 HG3 -0.01 -0.02 -0.13 -0.04 1.46 1.27 2ytnA13 LYS 20 HD2 0.05 -0.04 -0.03 -0.04 1.69 1.63 2ytnA13 LYS 20 HD3 -0.23 0.01 -0.01 -0.04 1.68 1.41 2ytnA13 LYS 20 HE2 0.02 0.02 -0.02 -0.04 2.99 2.97 2ytnA13 LYS 20 HE3 -0.05 0.02 -0.02 -0.04 2.99 2.91 2ytnA13 VAL 21 H -0.46 0.24 0.20 -0.55 8.24 7.67 2ytnA13 VAL 21 HA 0.02 0.29 0.96 -0.75 4.13 4.65 2ytnA13 VAL 21 HB -0.13 -0.03 0.01 -0.04 2.12 1.93 2ytnA13 VAL 21 HG13 0.01 -0.03 -0.10 -0.04 0.97 0.81 2ytnA13 VAL 21 HG23 -0.04 0.06 -0.29 -0.04 0.95 0.64 2ytnA13 PHE 22 H 0.29 0.57 0.19 -0.55 8.34 8.84 2ytnA13 PHE 22 HA 0.02 0.14 0.93 -0.75 4.62 4.96 2ytnA13 PHE 22 HB2 0.09 0.10 0.06 -0.04 3.15 3.36 2ytnA13 PHE 22 HB3 0.09 -0.08 0.02 -0.04 3.06 3.05 2ytnA13 PHE 22 HD2 0.08 0.02 -0.17 -0.04 7.28 7.17 2ytnA13 PHE 22 HE2 -0.13 -0.02 -0.13 -0.04 7.38 7.06 2ytnA13 PHE 22 HZ -1.28 0.01 -0.07 -0.04 7.32 5.94 2ytnA13 THR 23 H 0.05 0.19 0.13 -0.55 8.28 8.10 2ytnA13 THR 23 HA 0.07 0.06 0.38 -0.75 4.39 4.14 2ytnA13 THR 23 HB -0.06 -0.05 0.09 -0.04 4.32 4.27 2ytnA13 THR 23 HG23 0.01 0.01 0.03 -0.04 1.22 1.22 2ytnA13 GLN 24 H 0.02 0.01 -0.32 -0.55 8.47 7.64 2ytnA13 GLN 24 HA 0.15 0.27 0.93 -0.75 4.36 4.96 2ytnA13 GLN 24 HB2 -0.11 -0.06 0.02 -0.04 2.15 1.97 2ytnA13 GLN 24 HB3 0.00 -0.08 0.06 -0.04 2.02 1.96 2ytnA13 GLN 24 HG2 -0.05 -0.04 -0.23 -0.04 2.40 2.04 2ytnA13 GLN 24 HG3 -0.05 0.04 -0.02 -0.04 2.39 2.31 2ytnA13 GLN 24 HE21 0.01 0.00 -0.01 -0.04 6.97 6.93 2ytnA13 GLN 24 HE22 0.03 0.04 0.01 -0.04 7.69 7.73 2ytnA13 ASN 25 H -0.27 0.22 0.15 -0.55 8.53 8.09 2ytnA13 ASN 25 HA -0.58 0.15 0.43 -0.75 4.76 4.01 2ytnA13 ASN 25 HB2 -1.01 0.12 0.12 -0.04 2.88 2.07 2ytnA13 ASN 25 HB3 -0.30 -0.04 0.17 -0.04 2.79 2.57 2ytnA13 ASN 25 HD21 -0.14 -0.03 -0.23 -0.04 7.03 6.58 2ytnA13 ASN 25 HD22 -0.12 0.05 -0.10 -0.04 7.74 7.54 2ytnA13 SER 26 H -0.10 0.14 -0.00 -0.55 8.46 7.96 2ytnA13 SER 26 HA -0.07 0.09 0.33 -0.75 4.49 4.08 2ytnA13 SER 26 HB2 0.08 -0.03 0.02 -0.04 3.95 3.97 2ytnA13 SER 26 HB3 -0.01 0.09 0.00 -0.04 3.93 3.97 2ytnA13 HIS 27 H 0.15 0.04 -0.54 -0.55 8.41 7.51 2ytnA13 HIS 27 HA -0.09 0.08 0.33 -0.75 4.63 4.20 2ytnA13 HIS 27 HB2 0.06 0.10 0.03 -0.04 3.26 3.42 2ytnA13 HIS 27 HB3 0.14 0.04 -0.05 -0.04 3.20 3.29 2ytnA13 HIS 27 HD2 0.00 -0.09 -0.06 -0.04 6.97 6.78 2ytnA13 HIS 27 HE1 0.05 0.04 0.01 -0.04 7.75 7.81 2ytnA13 LEU 28 H -0.21 0.35 -0.23 -0.55 8.37 7.73 2ytnA13 LEU 28 HA -1.50 0.03 0.46 -0.75 4.35 2.58 2ytnA13 LEU 28 HB2 -0.07 -0.01 -0.00 -0.04 1.64 1.51 2ytnA13 LEU 28 HB3 -0.16 0.13 0.19 -0.04 1.64 1.75 2ytnA13 LEU 28 HG -0.03 0.03 -0.34 -0.04 1.64 1.26 2ytnA13 LEU 28 HD13 0.17 -0.03 -0.12 -0.04 0.93 0.91 2ytnA13 LEU 28 HD23 0.15 0.02 -0.23 -0.04 0.89 0.79 2ytnA13 ALA 29 H -0.17 0.67 0.02 -0.55 8.40 8.38 2ytnA13 ALA 29 HA -0.07 0.02 0.34 -0.75 4.34 3.86 2ytnA13 ALA 29 HB3 -0.08 0.01 0.04 -0.04 1.41 1.33 2ytnA13 ARG 30 H -0.13 0.56 -0.20 -0.55 8.46 8.14 2ytnA13 ARG 30 HA -0.08 0.05 0.40 -0.75 4.34 3.96 2ytnA13 ARG 30 HB2 -0.09 -0.02 0.03 -0.04 1.90 1.78 2ytnA13 ARG 30 HB3 -0.09 -0.03 0.08 -0.04 1.80 1.71 2ytnA13 ARG 30 HG2 -0.17 0.13 0.14 -0.04 1.67 1.73 2ytnA13 ARG 30 HG3 -0.13 0.03 -0.09 -0.04 1.67 1.44 2ytnA13 ARG 30 HD2 -0.33 -0.10 -0.01 -0.04 3.22 2.74 2ytnA13 ARG 30 HD3 -0.16 -0.01 -0.04 -0.04 3.22 2.97 2ytnA13 HIS 31 H -0.16 0.27 -0.41 -0.55 8.41 7.56 2ytnA13 HIS 31 HA -0.11 0.04 0.47 -0.75 4.63 4.28 2ytnA13 HIS 31 HB2 -0.17 -0.01 0.12 -0.04 3.26 3.17 2ytnA13 HIS 31 HB3 -0.62 0.10 0.31 -0.04 3.20 2.95 2ytnA13 HIS 31 HD2 0.07 -0.01 -0.04 -0.04 6.97 6.95 2ytnA13 HIS 31 HE1 0.02 0.03 -0.07 -0.04 7.75 7.69 2ytnA13 ARG 32 H -0.09 0.76 0.03 -0.55 8.46 8.60 2ytnA13 ARG 32 HA -0.14 -0.09 0.30 -0.75 4.34 3.66 2ytnA13 ARG 32 HB2 -0.04 0.23 0.06 -0.04 1.90 2.11 2ytnA13 ARG 32 HB3 0.02 -0.05 0.06 -0.04 1.80 1.78 2ytnA13 ARG 32 HG2 0.12 -0.14 0.03 -0.04 1.67 1.63 2ytnA13 ARG 32 HG3 0.04 0.25 0.01 -0.04 1.67 1.94 2ytnA13 ARG 32 HD2 0.02 -0.07 -0.11 -0.04 3.22 3.02 2ytnA13 ARG 32 HD3 -0.02 0.05 -0.01 -0.04 3.22 3.21 2ytnA13 GLY 33 H -0.14 0.21 -1.18 -0.55 8.43 6.77 2ytnA13 GLY 33 HA2 -0.06 0.01 0.37 -0.51 4.01 3.82 2ytnA13 GLY 33 HA3 -0.09 0.11 0.27 -0.51 4.01 3.79 2ytnA13 ILE 34 H -0.24 0.64 0.03 -0.55 8.25 8.12 2ytnA13 ILE 34 HA -0.11 0.01 0.27 -0.75 4.18 3.59 2ytnA13 ILE 34 HB -0.16 -0.04 0.05 -0.04 1.89 1.71 2ytnA13 ILE 34 HG12 -0.79 0.17 -0.05 -0.04 1.49 0.78 2ytnA13 ILE 34 HG13 -0.88 0.04 -0.31 -0.04 1.21 0.01 2ytnA13 ILE 34 HG23 -0.09 -0.02 0.09 -0.04 0.93 0.87 2ytnA13 ILE 34 HD13 -0.21 -0.03 -0.09 -0.04 0.88 0.50 2ytnA13 HIS 35 H -0.23 0.29 -0.82 -0.55 8.41 7.10 2ytnA13 HIS 35 HA -0.04 0.06 0.56 -0.75 4.63 4.44 2ytnA13 HIS 35 HB2 -0.08 0.26 0.19 -0.04 3.26 3.58 2ytnA13 HIS 35 HB3 -0.04 -0.04 -0.01 -0.04 3.20 3.07 2ytnA13 HIS 35 HD2 -0.13 -0.04 0.02 -0.04 6.97 6.78 2ytnA13 HIS 35 HE1 0.07 0.03 -0.15 -0.04 7.75 7.66 2ytnA13 THR 36 H 0.03 0.30 0.07 -0.55 8.28 8.13 2ytnA13 THR 36 HA 0.02 0.02 0.54 -0.75 4.39 4.21 2ytnA13 THR 36 HB 0.01 -0.05 0.08 -0.04 4.32 4.32 2ytnA13 THR 36 HG23 -0.02 0.03 0.16 -0.04 1.22 1.35 2ytnA13 GLY 37 H 0.01 0.25 0.11 -0.55 8.43 8.25 2ytnA13 GLY 37 HA2 -0.01 0.12 0.75 -0.51 4.01 4.37 2ytnA13 GLY 37 HA3 -0.01 0.06 0.18 -0.51 4.01 3.73 2ytnA13 GLU 38 H 0.01 0.24 0.12 -0.55 8.60 8.42 2ytnA13 GLU 38 HA 0.00 0.15 0.95 -0.75 4.29 4.63 2ytnA13 GLU 38 HB2 0.00 -0.01 0.13 -0.04 2.09 2.18 2ytnA13 GLU 38 HB3 0.00 0.04 0.01 -0.04 1.99 2.00 2ytnA13 GLU 38 HG2 -0.00 0.07 0.01 -0.04 2.34 2.38 2ytnA13 GLU 38 HG3 -0.00 -0.03 -0.23 -0.04 2.34 2.04 2ytnA13 LYS 39 H 0.00 0.12 0.05 -0.55 8.42 8.04 2ytnA13 LYS 39 HA 0.01 0.09 0.53 -0.75 4.32 4.19 2ytnA13 LYS 39 HB2 0.00 0.14 0.03 -0.04 1.87 1.99 2ytnA13 LYS 39 HB3 0.00 -0.05 0.07 -0.04 1.79 1.77 2ytnA13 LYS 39 HG2 0.00 -0.04 0.08 -0.04 1.46 1.46 2ytnA13 LYS 39 HG3 0.00 0.00 0.03 -0.04 1.46 1.46 2ytnA13 LYS 39 HD2 -0.00 0.06 -0.03 -0.04 1.69 1.68 2ytnA13 LYS 39 HD3 -0.00 -0.03 -0.01 -0.04 1.68 1.60 2ytnA13 LYS 39 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.92 2ytnA13 LYS 39 HE3 -0.00 0.02 -0.05 -0.04 2.99 2.92 2ytnA13 PRO 40 HA 0.00 0.02 0.44 -0.51 4.44 4.40 2ytnA13 PRO 40 HB2 0.00 0.06 0.08 -0.04 2.28 2.38 2ytnA13 PRO 40 HB3 0.01 0.00 0.15 -0.04 2.02 2.14 2ytnA13 PRO 40 HG2 0.00 0.09 0.07 -0.04 2.03 2.15 2ytnA13 PRO 40 HG3 0.00 0.01 0.11 -0.04 2.03 2.11 2ytnA13 PRO 40 HD2 0.00 0.04 0.24 -0.04 3.68 3.92 2ytnA13 PRO 40 HD3 0.01 0.18 0.27 -0.04 3.65 4.06 2ytnA13 SER 41 H 0.00 0.03 0.15 -0.55 8.46 8.09 2ytnA13 SER 41 HA 0.00 0.05 0.32 -0.75 4.49 4.10 2ytnA13 SER 41 HB2 0.00 -0.05 0.10 -0.04 3.95 3.96 2ytnA13 SER 41 HB3 0.00 0.01 0.14 -0.04 3.93 4.04 2ytnA13 GLY 42 H 0.00 0.06 0.01 -0.55 8.43 7.96 2ytnA13 GLY 42 HA2 0.00 0.16 0.52 -0.51 4.01 4.17 2ytnA13 GLY 42 HA3 0.00 0.05 0.32 -0.51 4.01 3.87 2ytnA13 PRO 43 HA 0.00 0.02 0.40 -0.51 4.44 4.35 2ytnA13 PRO 43 HB2 0.00 0.11 0.08 -0.04 2.28 2.43 2ytnA13 PRO 43 HB3 0.00 -0.01 0.07 -0.04 2.02 2.03 2ytnA13 PRO 43 HG2 0.00 0.06 0.09 -0.04 2.03 2.14 2ytnA13 PRO 43 HG3 0.00 0.02 0.04 -0.04 2.03 2.06 2ytnA13 PRO 43 HD2 0.00 0.17 0.03 -0.04 3.68 3.84 2ytnA13 PRO 43 HD3 0.00 0.04 -0.02 -0.04 3.65 3.64 2ytnA13 SER 44 H 0.00 0.20 0.32 -0.55 8.46 8.43 2ytnA13 SER 44 HA -0.00 0.22 0.87 -0.75 4.49 4.83 2ytnA13 SER 44 HB2 -0.00 -0.02 -0.00 -0.04 3.95 3.88 2ytnA13 SER 44 HB3 -0.00 0.03 -0.07 -0.04 3.93 3.85 2ytnA13 SER 45 H -0.00 0.06 0.14 -0.55 8.46 8.11 2ytnA13 SER 45 HA -0.00 0.09 0.61 -0.75 4.49 4.43 2ytnA13 SER 45 HB2 -0.00 0.02 0.07 -0.04 3.95 4.00 2ytnA13 SER 45 HB3 -0.00 0.01 0.11 -0.04 3.93 4.01 2ytnA13 GLY 46 H -0.00 0.29 0.10 -0.55 8.43 8.27 2ytnA13 GLY 46 HA2 0.00 0.04 0.16 -0.51 4.01 3.71 2ytnA13 GLY 46 HA3 0.00 0.12 0.31 -0.51 4.01 3.93