============================================================================= 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 -10.533 -6.658 1.209 -99.200 -91.000 PHE 22 1.000 -4.006 -3.617 -4.546 -99.200 -91.000 HIS 27 0.900 -1.546 -9.979 -1.596 -99.200 -91.000 HIS 31 0.900 -1.094 0.192 -4.018 -99.200 -91.000 HIS 35 0.900 -0.851 5.203 -3.565 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ytnA19 GLY 1 HA2 -0.00 -0.09 0.20 -0.51 4.01 3.61 2ytnA19 GLY 1 HA3 -0.00 -0.02 0.12 -0.51 4.01 3.59 2ytnA19 SER 2 H -0.00 0.15 0.02 -0.55 8.46 8.09 2ytnA19 SER 2 HA -0.00 0.17 0.90 -0.75 4.49 4.80 2ytnA19 SER 2 HB2 -0.00 -0.03 0.02 -0.04 3.95 3.90 2ytnA19 SER 2 HB3 -0.00 0.07 -0.08 -0.04 3.93 3.88 2ytnA19 SER 3 H -0.00 0.23 -0.07 -0.55 8.46 8.08 2ytnA19 SER 3 HA -0.00 0.20 0.91 -0.75 4.49 4.84 2ytnA19 SER 3 HB2 -0.00 -0.01 -0.14 -0.04 3.95 3.76 2ytnA19 SER 3 HB3 -0.00 -0.00 0.14 -0.04 3.93 4.02 2ytnA19 GLY 4 H -0.00 0.15 -0.03 -0.55 8.43 8.00 2ytnA19 GLY 4 HA2 -0.00 0.17 0.73 -0.51 4.01 4.39 2ytnA19 GLY 4 HA3 -0.00 0.01 0.26 -0.51 4.01 3.77 2ytnA19 SER 5 H -0.00 0.22 0.14 -0.55 8.46 8.27 2ytnA19 SER 5 HA -0.00 0.11 0.85 -0.75 4.49 4.69 2ytnA19 SER 5 HB2 -0.00 0.02 -0.17 -0.04 3.95 3.76 2ytnA19 SER 5 HB3 -0.00 0.04 0.05 -0.04 3.93 3.97 2ytnA19 SER 6 H -0.00 0.10 0.11 -0.55 8.46 8.11 2ytnA19 SER 6 HA -0.00 0.02 0.32 -0.75 4.49 4.08 2ytnA19 SER 6 HB2 -0.00 -0.00 0.02 -0.04 3.95 3.92 2ytnA19 SER 6 HB3 -0.00 0.01 0.05 -0.04 3.93 3.94 2ytnA19 GLY 7 H -0.00 0.19 0.17 -0.55 8.43 8.24 2ytnA19 GLY 7 HA2 -0.01 0.02 0.56 -0.51 4.01 4.08 2ytnA19 GLY 7 HA3 -0.01 0.10 0.30 -0.51 4.01 3.89 2ytnA19 THR 8 H -0.01 0.05 0.13 -0.55 8.28 7.90 2ytnA19 THR 8 HA -0.01 0.23 0.98 -0.75 4.39 4.84 2ytnA19 THR 8 HB -0.01 -0.00 0.10 -0.04 4.32 4.37 2ytnA19 THR 8 HG23 -0.01 0.01 -0.09 -0.04 1.22 1.09 2ytnA19 GLY 9 H -0.01 0.05 0.15 -0.55 8.43 8.07 2ytnA19 GLY 9 HA2 -0.01 0.02 0.33 -0.51 4.01 3.84 2ytnA19 GLY 9 HA3 -0.02 0.18 0.47 -0.51 4.01 4.13 2ytnA19 LYS 10 H -0.02 0.15 0.11 -0.55 8.42 8.11 2ytnA19 LYS 10 HA -0.02 0.06 0.64 -0.75 4.32 4.23 2ytnA19 LYS 10 HB2 -0.03 -0.02 0.15 -0.04 1.87 1.93 2ytnA19 LYS 10 HB3 -0.04 0.11 -0.03 -0.04 1.79 1.79 2ytnA19 LYS 10 HG2 -0.02 0.02 0.02 -0.04 1.46 1.45 2ytnA19 LYS 10 HG3 -0.02 -0.05 0.01 -0.04 1.46 1.36 2ytnA19 LYS 10 HD2 -0.02 0.04 -0.00 -0.04 1.69 1.66 2ytnA19 LYS 10 HD3 -0.01 0.01 0.00 -0.04 1.68 1.63 2ytnA19 LYS 10 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.93 2ytnA19 LYS 10 HE3 -0.02 -0.01 0.02 -0.04 2.99 2.94 2ytnA19 LYS 11 H -0.03 0.11 0.15 -0.55 8.42 8.10 2ytnA19 LYS 11 HA -0.05 0.19 0.64 -0.75 4.32 4.34 2ytnA19 LYS 11 HB2 -0.02 -0.02 -0.02 -0.04 1.87 1.77 2ytnA19 LYS 11 HB3 -0.02 -0.06 -0.12 -0.04 1.79 1.55 2ytnA19 LYS 11 HG2 -0.02 -0.04 -0.08 -0.04 1.46 1.29 2ytnA19 LYS 11 HG3 -0.03 0.05 -0.12 -0.04 1.46 1.32 2ytnA19 LYS 11 HD2 -0.02 0.03 -0.12 -0.04 1.69 1.53 2ytnA19 LYS 11 HD3 -0.02 0.01 0.01 -0.04 1.68 1.64 2ytnA19 LYS 11 HE2 -0.01 -0.03 -0.08 -0.04 2.99 2.84 2ytnA19 LYS 11 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.92 2ytnA19 PRO 12 HA -0.41 0.10 0.43 -0.51 4.44 4.06 2ytnA19 PRO 12 HB2 -0.58 0.06 0.01 -0.04 2.28 1.73 2ytnA19 PRO 12 HB3 -0.24 0.03 0.12 -0.04 2.02 1.89 2ytnA19 PRO 12 HG2 0.00 0.01 0.06 -0.04 2.03 2.06 2ytnA19 PRO 12 HG3 -0.03 0.05 0.06 -0.04 2.03 2.07 2ytnA19 PRO 12 HD2 -0.04 0.06 0.13 -0.04 3.68 3.79 2ytnA19 PRO 12 HD3 -0.07 0.20 0.16 -0.04 3.65 3.90 2ytnA19 TYR 13 H -0.02 0.18 -0.04 -0.55 8.29 7.85 2ytnA19 TYR 13 HA 0.05 0.15 0.64 -0.75 4.56 4.65 2ytnA19 TYR 13 HB2 0.12 0.03 0.00 -0.04 3.06 3.17 2ytnA19 TYR 13 HB3 0.07 -0.01 0.03 -0.04 2.98 3.02 2ytnA19 TYR 13 HD2 0.04 0.15 -0.10 -0.04 7.15 7.20 2ytnA19 TYR 13 HE2 0.02 0.06 0.05 -0.04 6.85 6.93 2ytnA19 LYS 14 H 0.16 0.26 0.09 -0.55 8.42 8.37 2ytnA19 LYS 14 HA 0.19 0.28 0.88 -0.75 4.32 4.91 2ytnA19 LYS 14 HB2 0.06 -0.01 -0.24 -0.04 1.87 1.63 2ytnA19 LYS 14 HB3 0.07 0.02 -0.11 -0.04 1.79 1.73 2ytnA19 LYS 14 HG2 0.09 -0.08 -0.28 -0.04 1.46 1.15 2ytnA19 LYS 14 HG3 0.05 0.01 -0.33 -0.04 1.46 1.15 2ytnA19 LYS 14 HD2 0.03 0.07 -0.16 -0.04 1.69 1.59 2ytnA19 LYS 14 HD3 0.03 -0.01 -0.16 -0.04 1.68 1.50 2ytnA19 LYS 14 HE2 0.05 -0.07 -0.35 -0.04 2.99 2.59 2ytnA19 LYS 14 HE3 0.06 0.10 -0.40 -0.04 2.99 2.71 2ytnA19 CYS 15 H 0.21 0.46 0.16 -0.55 8.50 8.79 2ytnA19 CYS 15 HA 0.17 0.15 0.71 -0.75 4.58 4.86 2ytnA19 CYS 15 HB2 0.41 0.23 0.21 -0.04 2.97 3.78 2ytnA19 CYS 15 HB3 0.29 -0.46 0.39 -0.04 2.97 3.14 2ytnA19 ASN 16 H 0.09 0.28 0.20 -0.55 8.53 8.56 2ytnA19 ASN 16 HA 0.04 0.12 0.29 -0.75 4.76 4.46 2ytnA19 ASN 16 HB2 0.04 0.02 0.12 -0.04 2.88 3.02 2ytnA19 ASN 16 HB3 0.03 0.03 -0.00 -0.04 2.79 2.80 2ytnA19 ASN 16 HD21 0.02 -0.01 0.01 -0.04 7.03 7.01 2ytnA19 ASN 16 HD22 0.02 0.01 0.01 -0.04 7.74 7.74 2ytnA19 GLU 17 H 0.06 -0.18 -0.72 -0.55 8.60 7.21 2ytnA19 GLU 17 HA -0.10 0.20 0.61 -0.75 4.29 4.25 2ytnA19 GLU 17 HB2 -0.33 -0.13 0.07 -0.04 2.09 1.65 2ytnA19 GLU 17 HB3 -0.62 0.10 -0.01 -0.04 1.99 1.42 2ytnA19 GLU 17 HG2 0.02 -0.15 -0.03 -0.04 2.34 2.13 2ytnA19 GLU 17 HG3 0.07 0.04 0.03 -0.04 2.34 2.44 2ytnA19 CYS 18 H 0.07 -0.16 0.00 -0.55 8.50 7.87 2ytnA19 CYS 18 HA -0.00 0.28 0.88 -0.75 4.58 4.99 2ytnA19 CYS 18 HB2 0.15 0.06 -0.04 -0.04 2.97 3.10 2ytnA19 CYS 18 HB3 0.20 0.05 -0.04 -0.04 2.97 3.14 2ytnA19 GLY 19 H 0.14 -0.19 0.23 -0.55 8.43 8.07 2ytnA19 GLY 19 HA2 0.06 0.08 0.26 -0.51 4.01 3.90 2ytnA19 GLY 19 HA3 0.04 0.25 0.94 -0.51 4.01 4.73 2ytnA19 LYS 20 H 0.15 -0.06 0.28 -0.55 8.42 8.24 2ytnA19 LYS 20 HA -0.09 0.26 0.99 -0.75 4.32 4.73 2ytnA19 LYS 20 HB2 0.05 -0.11 0.11 -0.04 1.87 1.89 2ytnA19 LYS 20 HB3 -0.52 0.09 -0.06 -0.04 1.79 1.25 2ytnA19 LYS 20 HG2 -0.17 0.05 0.01 -0.04 1.46 1.31 2ytnA19 LYS 20 HG3 -0.02 0.07 -0.23 -0.04 1.46 1.24 2ytnA19 LYS 20 HD2 0.12 -0.07 -0.06 -0.04 1.69 1.63 2ytnA19 LYS 20 HD3 -0.06 0.01 -0.04 -0.04 1.68 1.55 2ytnA19 LYS 20 HE2 0.00 0.01 -0.04 -0.04 2.99 2.93 2ytnA19 LYS 20 HE3 0.03 0.04 -0.09 -0.04 2.99 2.93 2ytnA19 VAL 21 H -0.19 0.21 0.18 -0.55 8.24 7.89 2ytnA19 VAL 21 HA 0.11 0.31 1.01 -0.75 4.13 4.81 2ytnA19 VAL 21 HB -0.08 -0.01 0.06 -0.04 2.12 2.05 2ytnA19 VAL 21 HG13 0.03 -0.01 -0.10 -0.04 0.97 0.85 2ytnA19 VAL 21 HG23 -0.01 -0.02 -0.10 -0.04 0.95 0.77 2ytnA19 PHE 22 H 0.33 0.59 0.24 -0.55 8.34 8.95 2ytnA19 PHE 22 HA 0.00 0.16 0.94 -0.75 4.62 4.96 2ytnA19 PHE 22 HB2 0.06 0.01 0.00 -0.04 3.15 3.19 2ytnA19 PHE 22 HB3 0.04 -0.06 -0.01 -0.04 3.06 2.98 2ytnA19 PHE 22 HD2 0.04 0.01 -0.15 -0.04 7.28 7.14 2ytnA19 PHE 22 HE2 -0.14 0.01 -0.06 -0.04 7.38 7.15 2ytnA19 PHE 22 HZ -1.05 -0.01 -0.06 -0.04 7.32 6.16 2ytnA19 THR 23 H 0.04 0.20 0.12 -0.55 8.28 8.08 2ytnA19 THR 23 HA 0.07 0.07 0.36 -0.75 4.39 4.13 2ytnA19 THR 23 HB -0.01 0.04 0.05 -0.04 4.32 4.36 2ytnA19 THR 23 HG23 -0.02 0.02 0.07 -0.04 1.22 1.24 2ytnA19 GLN 24 H -0.01 0.05 -0.30 -0.55 8.47 7.66 2ytnA19 GLN 24 HA 0.07 0.26 0.96 -0.75 4.36 4.90 2ytnA19 GLN 24 HB2 -0.32 -0.03 0.05 -0.04 2.15 1.81 2ytnA19 GLN 24 HB3 -0.01 -0.08 0.02 -0.04 2.02 1.91 2ytnA19 GLN 24 HG2 -0.01 0.10 -0.03 -0.04 2.40 2.41 2ytnA19 GLN 24 HG3 -0.12 -0.03 -0.22 -0.04 2.39 1.98 2ytnA19 GLN 24 HE21 0.02 -0.01 0.01 -0.04 6.97 6.95 2ytnA19 GLN 24 HE22 0.05 0.05 -0.01 -0.04 7.69 7.74 2ytnA19 ASN 25 H -0.41 0.26 0.14 -0.55 8.53 7.98 2ytnA19 ASN 25 HA -0.56 0.13 0.42 -0.75 4.76 3.99 2ytnA19 ASN 25 HB2 -1.68 0.13 0.11 -0.04 2.88 1.40 2ytnA19 ASN 25 HB3 -0.58 0.00 0.18 -0.04 2.79 2.35 2ytnA19 ASN 25 HD21 -0.17 -0.02 -0.02 -0.04 7.03 6.78 2ytnA19 ASN 25 HD22 -0.12 0.05 -0.08 -0.04 7.74 7.55 2ytnA19 SER 26 H -0.12 0.15 -0.06 -0.55 8.46 7.88 2ytnA19 SER 26 HA -0.07 0.09 0.34 -0.75 4.49 4.09 2ytnA19 SER 26 HB2 0.10 -0.03 0.01 -0.04 3.95 3.99 2ytnA19 SER 26 HB3 -0.01 0.08 -0.01 -0.04 3.93 3.95 2ytnA19 HIS 27 H 0.17 0.10 -0.62 -0.55 8.41 7.51 2ytnA19 HIS 27 HA -0.07 0.10 0.41 -0.75 4.63 4.32 2ytnA19 HIS 27 HB2 0.06 0.17 0.06 -0.04 3.26 3.52 2ytnA19 HIS 27 HB3 0.11 0.02 0.01 -0.04 3.20 3.31 2ytnA19 HIS 27 HD2 0.10 0.03 0.01 -0.04 6.97 7.07 2ytnA19 HIS 27 HE1 0.01 0.03 -0.03 -0.04 7.75 7.72 2ytnA19 LEU 28 H -0.17 0.39 -0.24 -0.55 8.37 7.80 2ytnA19 LEU 28 HA -1.14 0.08 0.57 -0.75 4.35 3.11 2ytnA19 LEU 28 HB2 -0.26 0.01 0.02 -0.04 1.64 1.36 2ytnA19 LEU 28 HB3 -0.18 0.12 0.24 -0.04 1.64 1.78 2ytnA19 LEU 28 HG -0.07 0.01 -0.34 -0.04 1.64 1.20 2ytnA19 LEU 28 HD13 0.01 -0.02 -0.08 -0.04 0.93 0.81 2ytnA19 LEU 28 HD23 0.10 -0.01 -0.16 -0.04 0.89 0.78 2ytnA19 ALA 29 H -0.15 0.61 0.09 -0.55 8.40 8.41 2ytnA19 ALA 29 HA -0.07 0.02 0.35 -0.75 4.34 3.89 2ytnA19 ALA 29 HB3 -0.08 0.02 0.03 -0.04 1.41 1.34 2ytnA19 ARG 30 H -0.12 0.32 -0.45 -0.55 8.46 7.66 2ytnA19 ARG 30 HA -0.08 0.08 0.46 -0.75 4.34 4.05 2ytnA19 ARG 30 HB2 -0.08 -0.02 0.04 -0.04 1.90 1.80 2ytnA19 ARG 30 HB3 -0.09 0.01 0.08 -0.04 1.80 1.76 2ytnA19 ARG 30 HG2 -0.13 -0.01 0.05 -0.04 1.67 1.54 2ytnA19 ARG 30 HG3 -0.09 0.04 -0.14 -0.04 1.67 1.44 2ytnA19 ARG 30 HD2 -0.20 -0.01 -0.07 -0.04 3.22 2.90 2ytnA19 ARG 30 HD3 -0.26 -0.06 0.02 -0.04 3.22 2.88 2ytnA19 HIS 31 H -0.12 0.22 -0.38 -0.55 8.41 7.58 2ytnA19 HIS 31 HA -0.12 0.06 0.52 -0.75 4.63 4.33 2ytnA19 HIS 31 HB2 -0.17 0.01 0.15 -0.04 3.26 3.21 2ytnA19 HIS 31 HB3 -0.54 0.09 0.35 -0.04 3.20 3.05 2ytnA19 HIS 31 HD2 -0.03 -0.04 -0.01 -0.04 6.97 6.85 2ytnA19 HIS 31 HE1 0.07 0.04 -0.07 -0.04 7.75 7.74 2ytnA19 ARG 32 H -0.08 0.68 0.05 -0.55 8.46 8.56 2ytnA19 ARG 32 HA -0.15 -0.07 0.31 -0.75 4.34 3.67 2ytnA19 ARG 32 HB2 -0.04 0.20 0.03 -0.04 1.90 2.05 2ytnA19 ARG 32 HB3 0.04 -0.04 0.07 -0.04 1.80 1.83 2ytnA19 ARG 32 HG2 0.15 -0.15 0.06 -0.04 1.67 1.68 2ytnA19 ARG 32 HG3 0.03 0.24 -0.01 -0.04 1.67 1.89 2ytnA19 ARG 32 HD2 0.03 -0.06 -0.07 -0.04 3.22 3.07 2ytnA19 ARG 32 HD3 -0.00 0.07 -0.00 -0.04 3.22 3.25 2ytnA19 GLY 33 H -0.17 0.15 -1.22 -0.55 8.43 6.65 2ytnA19 GLY 33 HA2 -0.08 0.08 0.40 -0.51 4.01 3.90 2ytnA19 GLY 33 HA3 -0.11 0.09 0.27 -0.51 4.01 3.75 2ytnA19 ILE 34 H -0.30 0.64 0.03 -0.55 8.25 8.06 2ytnA19 ILE 34 HA -0.13 -0.00 0.28 -0.75 4.18 3.58 2ytnA19 ILE 34 HB -0.16 -0.04 0.08 -0.04 1.89 1.74 2ytnA19 ILE 34 HG12 -0.91 0.16 -0.03 -0.04 1.49 0.67 2ytnA19 ILE 34 HG13 -1.01 0.04 -0.35 -0.04 1.21 -0.16 2ytnA19 ILE 34 HG23 -0.12 -0.02 0.10 -0.04 0.93 0.85 2ytnA19 ILE 34 HD13 -0.14 -0.03 -0.09 -0.04 0.88 0.58 2ytnA19 HIS 35 H -0.29 0.30 -0.93 -0.55 8.41 6.94 2ytnA19 HIS 35 HA -0.05 0.08 0.63 -0.75 4.63 4.53 2ytnA19 HIS 35 HB2 -0.08 0.22 0.20 -0.04 3.26 3.56 2ytnA19 HIS 35 HB3 -0.03 -0.05 -0.00 -0.04 3.20 3.07 2ytnA19 HIS 35 HD2 -0.09 -0.07 0.05 -0.04 6.97 6.81 2ytnA19 HIS 35 HE1 0.09 0.01 -0.11 -0.04 7.75 7.71 2ytnA19 THR 36 H 0.03 0.31 0.12 -0.55 8.28 8.20 2ytnA19 THR 36 HA 0.02 0.09 0.87 -0.75 4.39 4.62 2ytnA19 THR 36 HB 0.02 -0.04 0.02 -0.04 4.32 4.28 2ytnA19 THR 36 HG23 -0.00 0.01 0.12 -0.04 1.22 1.30 2ytnA19 GLY 37 H -0.00 0.15 -0.01 -0.55 8.43 8.02 2ytnA19 GLY 37 HA2 -0.01 0.04 0.51 -0.51 4.01 4.04 2ytnA19 GLY 37 HA3 -0.02 0.08 0.28 -0.51 4.01 3.84 2ytnA19 GLU 38 H -0.01 0.34 0.13 -0.55 8.60 8.52 2ytnA19 GLU 38 HA -0.00 0.11 0.70 -0.75 4.29 4.33 2ytnA19 GLU 38 HB2 -0.00 -0.03 0.00 -0.04 2.09 2.02 2ytnA19 GLU 38 HB3 -0.01 0.07 -0.19 -0.04 1.99 1.82 2ytnA19 GLU 38 HG2 -0.01 -0.01 -0.06 -0.04 2.34 2.22 2ytnA19 GLU 38 HG3 -0.01 0.05 -0.09 -0.04 2.34 2.25 2ytnA19 LYS 39 H -0.00 0.13 0.06 -0.55 8.42 8.06 2ytnA19 LYS 39 HA 0.00 0.28 0.98 -0.75 4.32 4.83 2ytnA19 LYS 39 HB2 0.00 -0.04 0.02 -0.04 1.87 1.81 2ytnA19 LYS 39 HB3 0.00 -0.06 0.23 -0.04 1.79 1.92 2ytnA19 LYS 39 HG2 0.00 0.15 -0.06 -0.04 1.46 1.51 2ytnA19 LYS 39 HG3 0.01 0.03 0.03 -0.04 1.46 1.49 2ytnA19 LYS 39 HD2 0.00 -0.06 0.03 -0.04 1.69 1.62 2ytnA19 LYS 39 HD3 0.00 0.02 -0.00 -0.04 1.68 1.67 2ytnA19 LYS 39 HE2 0.01 0.04 0.00 -0.04 2.99 2.99 2ytnA19 LYS 39 HE3 0.00 -0.03 0.00 -0.04 2.99 2.92 2ytnA19 PRO 40 HA 0.00 0.02 0.40 -0.51 4.44 4.35 2ytnA19 PRO 40 HB2 0.00 0.02 0.00 -0.04 2.28 2.26 2ytnA19 PRO 40 HB3 -0.00 0.01 0.06 -0.04 2.02 2.04 2ytnA19 PRO 40 HG2 0.00 0.06 -0.03 -0.04 2.03 2.02 2ytnA19 PRO 40 HG3 0.00 0.04 0.01 -0.04 2.03 2.04 2ytnA19 PRO 40 HD2 0.00 0.18 0.22 -0.04 3.68 4.05 2ytnA19 PRO 40 HD3 0.00 0.12 -0.28 -0.04 3.65 3.46 2ytnA19 SER 41 H 0.00 0.09 0.10 -0.55 8.46 8.11 2ytnA19 SER 41 HA 0.00 -0.02 0.26 -0.75 4.49 3.97 2ytnA19 SER 41 HB2 0.00 0.09 -0.24 -0.04 3.95 3.76 2ytnA19 SER 41 HB3 0.00 0.03 0.19 -0.04 3.93 4.11 2ytnA19 GLY 42 H 0.00 -0.03 -0.49 -0.55 8.43 7.36 2ytnA19 GLY 42 HA2 0.00 0.18 0.76 -0.51 4.01 4.44 2ytnA19 GLY 42 HA3 0.00 0.08 0.28 -0.51 4.01 3.86 2ytnA19 PRO 43 HA 0.00 0.09 0.41 -0.51 4.44 4.44 2ytnA19 PRO 43 HB2 0.00 -0.00 0.16 -0.04 2.28 2.39 2ytnA19 PRO 43 HB3 0.00 0.03 0.11 -0.04 2.02 2.12 2ytnA19 PRO 43 HG2 0.00 -0.01 0.14 -0.04 2.03 2.12 2ytnA19 PRO 43 HG3 0.00 0.04 0.11 -0.04 2.03 2.14 2ytnA19 PRO 43 HD2 0.00 0.05 0.16 -0.04 3.68 3.85 2ytnA19 PRO 43 HD3 0.00 0.15 0.17 -0.04 3.65 3.93 2ytnA19 SER 44 H 0.00 0.50 0.27 -0.55 8.46 8.69 2ytnA19 SER 44 HA 0.00 0.10 0.79 -0.75 4.49 4.63 2ytnA19 SER 44 HB2 0.00 -0.12 -0.07 -0.04 3.95 3.72 2ytnA19 SER 44 HB3 0.00 0.01 -0.28 -0.04 3.93 3.62 2ytnA19 SER 45 H 0.00 0.14 0.09 -0.55 8.46 8.14 2ytnA19 SER 45 HA 0.00 0.10 0.39 -0.75 4.49 4.23 2ytnA19 SER 45 HB2 0.00 -0.08 0.13 -0.04 3.95 3.97 2ytnA19 SER 45 HB3 0.00 0.05 0.02 -0.04 3.93 3.95 2ytnA19 GLY 46 H 0.00 0.04 -0.13 -0.55 8.43 7.79 2ytnA19 GLY 46 HA2 0.00 0.28 0.69 -0.51 4.01 4.47 2ytnA19 GLY 46 HA3 0.00 0.01 0.13 -0.51 4.01 3.64