============================================================================= 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 -10.219 -6.851 1.124 -99.200 -91.000 PHE 22 1.000 -3.783 -3.580 -4.264 -99.200 -91.000 HIS 27 0.900 -1.174 -9.560 -2.428 -99.200 -91.000 HIS 31 0.900 -1.090 0.041 -3.959 -99.200 -91.000 HIS 35 0.900 -0.940 5.522 -3.554 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ytnA1 GLY 1 HA2 -0.00 -0.05 0.13 -0.51 4.01 3.58 2ytnA1 GLY 1 HA3 -0.00 -0.03 0.21 -0.51 4.01 3.67 2ytnA1 SER 2 H -0.00 0.27 0.09 -0.55 8.46 8.28 2ytnA1 SER 2 HA -0.00 0.03 0.52 -0.75 4.49 4.29 2ytnA1 SER 2 HB2 -0.00 -0.00 -0.00 -0.04 3.95 3.90 2ytnA1 SER 2 HB3 -0.00 0.14 -0.09 -0.04 3.93 3.94 2ytnA1 SER 3 H -0.00 0.12 0.10 -0.55 8.46 8.13 2ytnA1 SER 3 HA -0.00 -0.00 0.42 -0.75 4.49 4.15 2ytnA1 SER 3 HB2 -0.00 -0.01 0.11 -0.04 3.95 4.01 2ytnA1 SER 3 HB3 -0.00 -0.02 0.14 -0.04 3.93 4.01 2ytnA1 GLY 4 H -0.00 0.07 0.26 -0.55 8.43 8.21 2ytnA1 GLY 4 HA2 -0.00 0.06 0.60 -0.51 4.01 4.15 2ytnA1 GLY 4 HA3 -0.00 0.02 0.36 -0.51 4.01 3.88 2ytnA1 SER 5 H -0.00 0.10 0.19 -0.55 8.46 8.20 2ytnA1 SER 5 HA -0.00 0.16 0.66 -0.75 4.49 4.56 2ytnA1 SER 5 HB2 -0.00 0.00 0.06 -0.04 3.95 3.97 2ytnA1 SER 5 HB3 -0.00 0.04 0.06 -0.04 3.93 3.99 2ytnA1 SER 6 H -0.00 0.28 0.16 -0.55 8.46 8.34 2ytnA1 SER 6 HA -0.00 -0.00 0.41 -0.75 4.49 4.14 2ytnA1 SER 6 HB2 -0.00 -0.07 0.03 -0.04 3.95 3.86 2ytnA1 SER 6 HB3 -0.00 0.23 -0.06 -0.04 3.93 4.05 2ytnA1 GLY 7 H -0.01 0.09 0.05 -0.55 8.43 8.02 2ytnA1 GLY 7 HA2 -0.01 -0.08 0.40 -0.51 4.01 3.81 2ytnA1 GLY 7 HA3 -0.01 0.20 0.68 -0.51 4.01 4.37 2ytnA1 THR 8 H -0.01 0.06 0.11 -0.55 8.28 7.89 2ytnA1 THR 8 HA -0.00 0.21 0.66 -0.75 4.39 4.50 2ytnA1 THR 8 HB -0.01 -0.03 0.09 -0.04 4.32 4.32 2ytnA1 THR 8 HG23 -0.00 0.02 -0.09 -0.04 1.22 1.11 2ytnA1 GLY 9 H -0.02 -0.01 -0.05 -0.55 8.43 7.80 2ytnA1 GLY 9 HA2 -0.01 0.04 0.29 -0.51 4.01 3.82 2ytnA1 GLY 9 HA3 -0.02 0.13 0.37 -0.51 4.01 3.99 2ytnA1 LYS 10 H -0.02 0.12 0.05 -0.55 8.42 8.02 2ytnA1 LYS 10 HA -0.04 0.02 0.34 -0.75 4.32 3.90 2ytnA1 LYS 10 HB2 -0.02 -0.04 0.10 -0.04 1.87 1.86 2ytnA1 LYS 10 HB3 -0.03 0.05 -0.05 -0.04 1.79 1.72 2ytnA1 LYS 10 HG2 -0.02 0.01 0.07 -0.04 1.46 1.48 2ytnA1 LYS 10 HG3 -0.02 -0.02 0.06 -0.04 1.46 1.44 2ytnA1 LYS 10 HD2 -0.02 0.01 -0.00 -0.04 1.69 1.64 2ytnA1 LYS 10 HD3 -0.02 0.02 0.00 -0.04 1.68 1.64 2ytnA1 LYS 10 HE2 -0.01 -0.00 0.00 -0.04 2.99 2.94 2ytnA1 LYS 10 HE3 -0.01 0.02 -0.00 -0.04 2.99 2.95 2ytnA1 LYS 11 H -0.03 -0.08 -0.42 -0.55 8.42 7.34 2ytnA1 LYS 11 HA -0.04 0.00 0.25 -0.75 4.32 3.77 2ytnA1 LYS 11 HB2 -0.02 0.02 -0.19 -0.04 1.87 1.64 2ytnA1 LYS 11 HB3 -0.02 -0.05 -0.12 -0.04 1.79 1.56 2ytnA1 LYS 11 HG2 -0.02 0.01 -0.03 -0.04 1.46 1.38 2ytnA1 LYS 11 HG3 -0.02 -0.08 -0.03 -0.04 1.46 1.29 2ytnA1 LYS 11 HD2 -0.01 0.00 -0.08 -0.04 1.69 1.56 2ytnA1 LYS 11 HD3 -0.01 0.00 -0.11 -0.04 1.68 1.52 2ytnA1 LYS 11 HE2 -0.03 -0.01 -0.03 -0.04 2.99 2.89 2ytnA1 LYS 11 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.88 2ytnA1 PRO 12 HA -0.37 0.13 0.52 -0.51 4.44 4.21 2ytnA1 PRO 12 HB2 -0.02 0.17 0.05 -0.04 2.28 2.44 2ytnA1 PRO 12 HB3 -0.09 0.01 0.17 -0.04 2.02 2.07 2ytnA1 PRO 12 HG2 0.09 -0.06 -0.09 -0.04 2.03 1.93 2ytnA1 PRO 12 HG3 0.03 -0.01 0.06 -0.04 2.03 2.07 2ytnA1 PRO 12 HD2 -0.02 0.04 0.11 -0.04 3.68 3.76 2ytnA1 PRO 12 HD3 -0.04 0.13 0.14 -0.04 3.65 3.84 2ytnA1 TYR 13 H 0.05 0.09 -0.13 -0.55 8.29 7.76 2ytnA1 TYR 13 HA 0.06 0.14 0.56 -0.75 4.56 4.57 2ytnA1 TYR 13 HB2 0.14 0.08 -0.04 -0.04 3.06 3.21 2ytnA1 TYR 13 HB3 0.09 -0.03 0.01 -0.04 2.98 3.01 2ytnA1 TYR 13 HD2 0.04 0.12 -0.14 -0.04 7.15 7.13 2ytnA1 TYR 13 HE2 0.02 0.07 0.12 -0.04 6.85 7.01 2ytnA1 LYS 14 H 0.14 0.24 0.07 -0.55 8.42 8.32 2ytnA1 LYS 14 HA 0.17 0.30 0.97 -0.75 4.32 5.01 2ytnA1 LYS 14 HB2 0.05 -0.05 -0.20 -0.04 1.87 1.63 2ytnA1 LYS 14 HB3 0.06 0.01 -0.11 -0.04 1.79 1.71 2ytnA1 LYS 14 HG2 0.08 -0.15 -0.27 -0.04 1.46 1.07 2ytnA1 LYS 14 HG3 0.02 0.10 -0.20 -0.04 1.46 1.33 2ytnA1 LYS 14 HD2 0.02 0.07 -0.07 -0.04 1.69 1.67 2ytnA1 LYS 14 HD3 0.02 -0.03 -0.13 -0.04 1.68 1.50 2ytnA1 LYS 14 HE2 0.06 -0.12 -0.57 -0.04 2.99 2.32 2ytnA1 LYS 14 HE3 0.04 0.10 -0.31 -0.04 2.99 2.78 2ytnA1 CYS 15 H 0.19 0.62 0.02 -0.55 8.50 8.78 2ytnA1 CYS 15 HA 0.19 0.15 0.74 -0.75 4.58 4.91 2ytnA1 CYS 15 HB2 0.44 0.19 0.13 -0.04 2.97 3.69 2ytnA1 CYS 15 HB3 0.30 -0.47 0.34 -0.04 2.97 3.09 2ytnA1 ASN 16 H 0.09 0.29 0.15 -0.55 8.53 8.51 2ytnA1 ASN 16 HA 0.04 0.12 0.24 -0.75 4.76 4.40 2ytnA1 ASN 16 HB2 0.02 0.01 -0.01 -0.04 2.88 2.85 2ytnA1 ASN 16 HB3 0.02 0.05 0.09 -0.04 2.79 2.91 2ytnA1 ASN 16 HD21 0.03 0.01 0.02 -0.04 7.03 7.04 2ytnA1 ASN 16 HD22 0.04 0.01 0.03 -0.04 7.74 7.78 2ytnA1 GLU 17 H 0.04 -0.17 -0.79 -0.55 8.60 7.13 2ytnA1 GLU 17 HA -0.12 0.18 0.57 -0.75 4.29 4.17 2ytnA1 GLU 17 HB2 -0.26 -0.15 0.07 -0.04 2.09 1.71 2ytnA1 GLU 17 HB3 -0.84 0.10 -0.03 -0.04 1.99 1.18 2ytnA1 GLU 17 HG2 -0.17 0.08 -0.01 -0.04 2.34 2.19 2ytnA1 GLU 17 HG3 -0.06 -0.09 -0.08 -0.04 2.34 2.07 2ytnA1 CYS 18 H 0.11 -0.13 0.01 -0.55 8.50 7.94 2ytnA1 CYS 18 HA 0.05 0.29 0.92 -0.75 4.58 5.08 2ytnA1 CYS 18 HB2 0.18 0.04 0.00 -0.04 2.97 3.15 2ytnA1 CYS 18 HB3 0.34 0.09 -0.02 -0.04 2.97 3.33 2ytnA1 GLY 19 H 0.15 -0.12 0.29 -0.55 8.43 8.20 2ytnA1 GLY 19 HA2 0.05 0.08 0.24 -0.51 4.01 3.87 2ytnA1 GLY 19 HA3 0.04 0.24 0.86 -0.51 4.01 4.64 2ytnA1 LYS 20 H 0.11 -0.08 0.16 -0.55 8.42 8.07 2ytnA1 LYS 20 HA -0.16 0.11 0.46 -0.75 4.32 3.98 2ytnA1 LYS 20 HB2 -0.02 0.01 0.12 -0.04 1.87 1.93 2ytnA1 LYS 20 HB3 -0.20 -0.04 0.01 -0.04 1.79 1.53 2ytnA1 LYS 20 HG2 -1.02 0.09 -0.05 -0.04 1.46 0.44 2ytnA1 LYS 20 HG3 -0.28 0.02 0.07 -0.04 1.46 1.23 2ytnA1 LYS 20 HD2 -0.02 0.01 -0.00 -0.04 1.69 1.63 2ytnA1 LYS 20 HD3 -0.18 -0.01 -0.04 -0.04 1.68 1.42 2ytnA1 LYS 20 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 2ytnA1 LYS 20 HE3 -0.20 0.01 0.00 -0.04 2.99 2.76 2ytnA1 VAL 21 H -0.37 0.16 0.24 -0.55 8.24 7.72 2ytnA1 VAL 21 HA -0.01 0.33 1.12 -0.75 4.13 4.82 2ytnA1 VAL 21 HB -0.13 -0.04 0.09 -0.04 2.12 2.00 2ytnA1 VAL 21 HG13 0.01 -0.03 -0.12 -0.04 0.97 0.79 2ytnA1 VAL 21 HG23 -0.04 0.02 -0.10 -0.04 0.95 0.79 2ytnA1 PHE 22 H 0.30 0.74 0.19 -0.55 8.34 9.02 2ytnA1 PHE 22 HA 0.03 0.12 0.88 -0.75 4.62 4.91 2ytnA1 PHE 22 HB2 0.06 0.03 0.00 -0.04 3.15 3.20 2ytnA1 PHE 22 HB3 0.10 -0.05 -0.02 -0.04 3.06 3.05 2ytnA1 PHE 22 HD2 0.06 0.05 -0.18 -0.04 7.28 7.16 2ytnA1 PHE 22 HE2 -0.17 0.04 -0.15 -0.04 7.38 7.06 2ytnA1 PHE 22 HZ -1.58 -0.02 -0.10 -0.04 7.32 5.58 2ytnA1 THR 23 H 0.06 0.20 0.08 -0.55 8.28 8.08 2ytnA1 THR 23 HA 0.11 0.05 0.35 -0.75 4.39 4.15 2ytnA1 THR 23 HB -0.02 -0.04 0.08 -0.04 4.32 4.29 2ytnA1 THR 23 HG23 0.03 0.01 0.00 -0.04 1.22 1.22 2ytnA1 GLN 24 H -0.01 0.02 -0.41 -0.55 8.47 7.52 2ytnA1 GLN 24 HA -0.01 0.22 0.92 -0.75 4.36 4.73 2ytnA1 GLN 24 HB2 -0.30 -0.01 0.08 -0.04 2.15 1.88 2ytnA1 GLN 24 HB3 -0.11 -0.11 0.00 -0.04 2.02 1.76 2ytnA1 GLN 24 HG2 -0.03 0.09 -0.00 -0.04 2.40 2.42 2ytnA1 GLN 24 HG3 -0.10 0.00 -0.09 -0.04 2.39 2.16 2ytnA1 GLN 24 HE21 -0.02 0.04 0.00 -0.04 6.97 6.96 2ytnA1 GLN 24 HE22 -0.02 0.03 0.00 -0.04 7.69 7.66 2ytnA1 ASN 25 H -0.77 0.26 0.16 -0.55 8.53 7.63 2ytnA1 ASN 25 HA -0.70 0.12 0.37 -0.75 4.76 3.79 2ytnA1 ASN 25 HB2 -1.47 0.14 0.13 -0.04 2.88 1.64 2ytnA1 ASN 25 HB3 -0.63 -0.01 0.18 -0.04 2.79 2.29 2ytnA1 ASN 25 HD21 -0.13 0.05 0.04 -0.04 7.03 6.94 2ytnA1 ASN 25 HD22 -0.08 0.03 -0.03 -0.04 7.74 7.62 2ytnA1 SER 26 H -0.19 0.12 -0.17 -0.55 8.46 7.67 2ytnA1 SER 26 HA -0.08 0.07 0.33 -0.75 4.49 4.05 2ytnA1 SER 26 HB2 0.02 -0.04 0.01 -0.04 3.95 3.91 2ytnA1 SER 26 HB3 0.01 0.07 -0.03 -0.04 3.93 3.94 2ytnA1 HIS 27 H 0.08 0.16 -0.41 -0.55 8.41 7.69 2ytnA1 HIS 27 HA -0.09 0.06 0.35 -0.75 4.63 4.20 2ytnA1 HIS 27 HB2 0.06 0.19 0.10 -0.04 3.26 3.57 2ytnA1 HIS 27 HB3 0.15 0.01 -0.04 -0.04 3.20 3.28 2ytnA1 HIS 27 HD2 -0.02 -0.08 -0.08 -0.04 6.97 6.76 2ytnA1 HIS 27 HE1 0.05 0.03 0.01 -0.04 7.75 7.79 2ytnA1 LEU 28 H -0.21 0.35 -0.26 -0.55 8.37 7.70 2ytnA1 LEU 28 HA -1.50 0.04 0.46 -0.75 4.35 2.60 2ytnA1 LEU 28 HB2 -0.08 0.01 -0.05 -0.04 1.64 1.48 2ytnA1 LEU 28 HB3 -0.14 0.12 0.19 -0.04 1.64 1.77 2ytnA1 LEU 28 HG -0.03 0.01 -0.34 -0.04 1.64 1.24 2ytnA1 LEU 28 HD13 0.13 -0.02 -0.15 -0.04 0.93 0.84 2ytnA1 LEU 28 HD23 0.18 0.03 -0.21 -0.04 0.89 0.85 2ytnA1 ALA 29 H -0.16 0.65 0.09 -0.55 8.40 8.44 2ytnA1 ALA 29 HA -0.05 0.01 0.33 -0.75 4.34 3.87 2ytnA1 ALA 29 HB3 -0.07 0.01 0.03 -0.04 1.41 1.34 2ytnA1 ARG 30 H -0.12 0.50 -0.28 -0.55 8.46 8.01 2ytnA1 ARG 30 HA -0.07 0.04 0.41 -0.75 4.34 3.97 2ytnA1 ARG 30 HB2 -0.08 -0.03 0.04 -0.04 1.90 1.79 2ytnA1 ARG 30 HB3 -0.08 -0.01 0.08 -0.04 1.80 1.75 2ytnA1 ARG 30 HG2 -0.14 0.12 0.14 -0.04 1.67 1.74 2ytnA1 ARG 30 HG3 -0.12 0.06 -0.15 -0.04 1.67 1.42 2ytnA1 ARG 30 HD2 -0.11 -0.02 -0.04 -0.04 3.22 3.00 2ytnA1 ARG 30 HD3 -0.14 -0.07 -0.10 -0.04 3.22 2.88 2ytnA1 HIS 31 H -0.16 0.28 -0.36 -0.55 8.41 7.63 2ytnA1 HIS 31 HA -0.12 0.02 0.47 -0.75 4.63 4.24 2ytnA1 HIS 31 HB2 -0.22 -0.01 0.14 -0.04 3.26 3.12 2ytnA1 HIS 31 HB3 -0.68 0.10 0.36 -0.04 3.20 2.93 2ytnA1 HIS 31 HD2 0.04 -0.02 -0.06 -0.04 6.97 6.88 2ytnA1 HIS 31 HE1 0.08 0.02 -0.05 -0.04 7.75 7.76 2ytnA1 ARG 32 H -0.04 0.76 0.01 -0.55 8.46 8.63 2ytnA1 ARG 32 HA -0.01 -0.08 0.30 -0.75 4.34 3.80 2ytnA1 ARG 32 HB2 -0.02 0.23 0.04 -0.04 1.90 2.11 2ytnA1 ARG 32 HB3 0.05 -0.06 0.06 -0.04 1.80 1.80 2ytnA1 ARG 32 HG2 0.14 -0.15 0.03 -0.04 1.67 1.65 2ytnA1 ARG 32 HG3 0.06 0.24 -0.05 -0.04 1.67 1.88 2ytnA1 ARG 32 HD2 0.02 -0.08 -0.14 -0.04 3.22 2.98 2ytnA1 ARG 32 HD3 0.00 0.10 0.02 -0.04 3.22 3.30 2ytnA1 GLY 33 H -0.13 0.23 -1.08 -0.55 8.43 6.90 2ytnA1 GLY 33 HA2 -0.06 -0.05 0.36 -0.51 4.01 3.74 2ytnA1 GLY 33 HA3 -0.09 0.09 0.29 -0.51 4.01 3.78 2ytnA1 ILE 34 H -0.28 0.60 0.04 -0.55 8.25 8.07 2ytnA1 ILE 34 HA -0.14 -0.01 0.31 -0.75 4.18 3.58 2ytnA1 ILE 34 HB -0.21 -0.04 0.09 -0.04 1.89 1.68 2ytnA1 ILE 34 HG12 -1.00 0.15 -0.06 -0.04 1.49 0.54 2ytnA1 ILE 34 HG13 -1.03 0.07 -0.32 -0.04 1.21 -0.12 2ytnA1 ILE 34 HG23 -0.14 -0.04 0.11 -0.04 0.93 0.81 2ytnA1 ILE 34 HD13 -0.30 -0.04 -0.08 -0.04 0.88 0.42 2ytnA1 HIS 35 H -0.23 0.28 -0.91 -0.55 8.41 7.01 2ytnA1 HIS 35 HA -0.04 0.05 0.65 -0.75 4.63 4.53 2ytnA1 HIS 35 HB2 -0.07 0.15 0.23 -0.04 3.26 3.54 2ytnA1 HIS 35 HB3 -0.03 -0.06 0.01 -0.04 3.20 3.08 2ytnA1 HIS 35 HD2 -0.08 -0.06 0.04 -0.04 6.97 6.83 2ytnA1 HIS 35 HE1 0.07 0.00 -0.11 -0.04 7.75 7.67 2ytnA1 THR 36 H 0.06 0.14 0.16 -0.55 8.28 8.09 2ytnA1 THR 36 HA 0.02 -0.03 0.38 -0.75 4.39 4.01 2ytnA1 THR 36 HB -0.00 -0.08 0.07 -0.04 4.32 4.26 2ytnA1 THR 36 HG23 0.01 -0.03 0.05 -0.04 1.22 1.22 2ytnA1 GLY 37 H 0.00 -0.01 0.15 -0.55 8.43 8.02 2ytnA1 GLY 37 HA2 -0.00 -0.09 0.34 -0.51 4.01 3.75 2ytnA1 GLY 37 HA3 -0.01 0.18 0.65 -0.51 4.01 4.32 2ytnA1 GLU 38 H -0.00 0.06 0.12 -0.55 8.60 8.23 2ytnA1 GLU 38 HA -0.00 -0.05 0.33 -0.75 4.29 3.81 2ytnA1 GLU 38 HB2 0.00 0.31 -0.14 -0.04 2.09 2.22 2ytnA1 GLU 38 HB3 0.00 -0.05 0.22 -0.04 1.99 2.13 2ytnA1 GLU 38 HG2 -0.01 -0.07 0.05 -0.04 2.34 2.28 2ytnA1 GLU 38 HG3 -0.01 -0.01 -0.08 -0.04 2.34 2.20 2ytnA1 LYS 39 H -0.00 -0.03 -0.27 -0.55 8.42 7.56 2ytnA1 LYS 39 HA 0.00 0.26 0.91 -0.75 4.32 4.74 2ytnA1 LYS 39 HB2 0.00 0.14 -0.13 -0.04 1.87 1.85 2ytnA1 LYS 39 HB3 0.00 -0.12 0.08 -0.04 1.79 1.70 2ytnA1 LYS 39 HG2 0.00 -0.08 0.02 -0.04 1.46 1.36 2ytnA1 LYS 39 HG3 0.00 0.04 -0.05 -0.04 1.46 1.41 2ytnA1 LYS 39 HD2 0.00 0.08 0.05 -0.04 1.69 1.78 2ytnA1 LYS 39 HD3 0.00 0.02 0.01 -0.04 1.68 1.68 2ytnA1 LYS 39 HE2 0.00 -0.06 -0.00 -0.04 2.99 2.89 2ytnA1 LYS 39 HE3 0.00 0.02 -0.01 -0.04 2.99 2.96 2ytnA1 PRO 40 HA -0.00 0.03 0.40 -0.51 4.44 4.36 2ytnA1 PRO 40 HB2 0.00 0.12 -0.06 -0.04 2.28 2.30 2ytnA1 PRO 40 HB3 -0.00 -0.02 0.04 -0.04 2.02 2.00 2ytnA1 PRO 40 HG2 0.00 0.01 -0.02 -0.04 2.03 1.99 2ytnA1 PRO 40 HG3 0.00 0.03 -0.02 -0.04 2.03 2.00 2ytnA1 PRO 40 HD2 0.00 0.23 0.05 -0.04 3.68 3.93 2ytnA1 PRO 40 HD3 0.00 0.02 -0.34 -0.04 3.65 3.29 2ytnA1 SER 41 H -0.00 0.14 0.04 -0.55 8.46 8.10 2ytnA1 SER 41 HA 0.00 0.17 0.91 -0.75 4.49 4.82 2ytnA1 SER 41 HB2 -0.00 -0.02 0.17 -0.04 3.95 4.06 2ytnA1 SER 41 HB3 -0.00 -0.00 0.10 -0.04 3.93 3.99 2ytnA1 GLY 42 H 0.00 0.17 -0.12 -0.55 8.43 7.94 2ytnA1 GLY 42 HA2 0.00 -0.02 0.28 -0.51 4.01 3.76 2ytnA1 GLY 42 HA3 0.00 0.10 0.40 -0.51 4.01 4.00 2ytnA1 PRO 43 HA 0.00 -0.00 0.43 -0.51 4.44 4.35 2ytnA1 PRO 43 HB2 0.00 -0.00 -0.08 -0.04 2.28 2.16 2ytnA1 PRO 43 HB3 0.00 0.00 0.09 -0.04 2.02 2.07 2ytnA1 PRO 43 HG2 0.00 0.09 0.03 -0.04 2.03 2.11 2ytnA1 PRO 43 HG3 0.00 0.02 0.06 -0.04 2.03 2.07 2ytnA1 PRO 43 HD2 0.00 0.15 0.23 -0.04 3.68 4.01 2ytnA1 PRO 43 HD3 0.00 0.08 0.16 -0.04 3.65 3.85 2ytnA1 SER 44 H -0.00 0.02 0.16 -0.55 8.46 8.09 2ytnA1 SER 44 HA -0.00 0.25 0.68 -0.75 4.49 4.67 2ytnA1 SER 44 HB2 -0.00 0.07 0.06 -0.04 3.95 4.04 2ytnA1 SER 44 HB3 -0.00 -0.09 0.19 -0.04 3.93 3.98 2ytnA1 SER 45 H -0.00 0.02 0.12 -0.55 8.46 8.05 2ytnA1 SER 45 HA -0.00 0.00 0.30 -0.75 4.49 4.04 2ytnA1 SER 45 HB2 -0.00 -0.06 -0.28 -0.04 3.95 3.57 2ytnA1 SER 45 HB3 -0.00 0.23 0.19 -0.04 3.93 4.31 2ytnA1 GLY 46 H -0.00 0.06 -0.17 -0.55 8.43 7.78 2ytnA1 GLY 46 HA2 -0.00 0.24 0.56 -0.51 4.01 4.29 2ytnA1 GLY 46 HA3 -0.00 0.10 0.05 -0.51 4.01 3.64