============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 13 0.840 -9.489 2.334 -2.934 -99.200 -91.000 PHE 22 1.000 -3.913 3.323 3.636 -99.200 -91.000 HIS 23 0.900 -14.398 1.595 3.268 -99.200 -91.000 HIS 25 0.900 -7.523 6.945 -4.465 -99.200 -91.000 HIS 27 0.900 -8.607 7.570 5.449 -99.200 -91.000 HIS 31 0.900 0.587 4.713 3.533 -99.200 -91.000 HIS 35 0.900 5.440 3.843 1.256 -99.200 -91.000 TYR 38 0.840 11.108 18.510 -1.947 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ytdA5 GLY 1 HA2 -0.00 0.01 0.13 -0.51 4.01 3.64 2ytdA5 GLY 1 HA3 -0.00 -0.17 0.20 -0.51 4.01 3.53 2ytdA5 SER 2 H -0.00 -0.07 0.12 -0.55 8.46 7.96 2ytdA5 SER 2 HA -0.00 0.29 0.94 -0.75 4.49 4.96 2ytdA5 SER 2 HB2 -0.00 -0.10 0.12 -0.04 3.95 3.93 2ytdA5 SER 2 HB3 -0.00 0.05 -0.00 -0.04 3.93 3.93 2ytdA5 SER 3 H -0.00 -0.06 0.16 -0.55 8.46 8.01 2ytdA5 SER 3 HA -0.00 0.13 0.50 -0.75 4.49 4.37 2ytdA5 SER 3 HB2 -0.00 0.10 0.04 -0.04 3.95 4.05 2ytdA5 SER 3 HB3 -0.00 -0.03 0.11 -0.04 3.93 3.97 2ytdA5 GLY 4 H -0.00 -0.14 -0.14 -0.55 8.43 7.60 2ytdA5 GLY 4 HA2 -0.00 -0.09 0.29 -0.51 4.01 3.70 2ytdA5 GLY 4 HA3 -0.00 0.23 0.30 -0.51 4.01 4.03 2ytdA5 SER 5 H -0.00 0.00 0.11 -0.55 8.46 8.02 2ytdA5 SER 5 HA -0.00 0.26 0.83 -0.75 4.49 4.82 2ytdA5 SER 5 HB2 -0.00 -0.01 -0.02 -0.04 3.95 3.88 2ytdA5 SER 5 HB3 -0.00 -0.06 0.09 -0.04 3.93 3.92 2ytdA5 SER 6 H -0.00 -0.05 0.10 -0.55 8.46 7.96 2ytdA5 SER 6 HA 0.00 -0.06 0.35 -0.75 4.49 4.03 2ytdA5 SER 6 HB2 -0.00 0.02 -0.08 -0.04 3.95 3.85 2ytdA5 SER 6 HB3 0.00 -0.01 0.10 -0.04 3.93 3.97 2ytdA5 GLY 7 H 0.00 -0.02 0.15 -0.55 8.43 8.01 2ytdA5 GLY 7 HA2 -0.00 0.30 0.68 -0.51 4.01 4.48 2ytdA5 GLY 7 HA3 -0.00 -0.07 0.31 -0.51 4.01 3.74 2ytdA5 SER 8 H 0.00 0.04 0.11 -0.55 8.46 8.07 2ytdA5 SER 8 HA 0.01 -0.02 0.32 -0.75 4.49 4.04 2ytdA5 SER 8 HB2 0.00 -0.07 -0.10 -0.04 3.95 3.74 2ytdA5 SER 8 HB3 -0.00 0.26 -0.09 -0.04 3.93 4.05 2ytdA5 GLY 9 H -0.00 -0.06 -0.28 -0.55 8.43 7.54 2ytdA5 GLY 9 HA2 -0.01 0.01 0.22 -0.51 4.01 3.73 2ytdA5 GLY 9 HA3 -0.01 0.22 0.44 -0.51 4.01 4.15 2ytdA5 GLU 10 H -0.04 0.10 0.02 -0.55 8.60 8.13 2ytdA5 GLU 10 HA -0.05 0.20 0.66 -0.75 4.29 4.35 2ytdA5 GLU 10 HB2 -0.04 -0.07 0.11 -0.04 2.09 2.05 2ytdA5 GLU 10 HB3 -0.14 0.00 0.25 -0.04 1.99 2.07 2ytdA5 GLU 10 HG2 -0.08 0.01 0.06 -0.04 2.34 2.30 2ytdA5 GLU 10 HG3 -0.03 0.06 0.04 -0.04 2.34 2.36 2ytdA5 LYS 11 H -0.06 0.46 -0.23 -0.55 8.42 8.04 2ytdA5 LYS 11 HA -0.15 0.22 0.93 -0.75 4.32 4.58 2ytdA5 LYS 11 HB2 -0.04 0.04 -0.05 -0.04 1.87 1.78 2ytdA5 LYS 11 HB3 -0.02 0.12 -0.19 -0.04 1.79 1.66 2ytdA5 LYS 11 HG2 -0.08 -0.07 -0.36 -0.04 1.46 0.91 2ytdA5 LYS 11 HG3 -0.13 -0.14 -0.67 -0.04 1.46 0.48 2ytdA5 LYS 11 HD2 -0.02 0.05 -0.19 -0.04 1.69 1.48 2ytdA5 LYS 11 HD3 -0.03 0.03 -0.28 -0.04 1.68 1.36 2ytdA5 LYS 11 HE2 0.08 -0.10 -0.13 -0.04 2.99 2.81 2ytdA5 LYS 11 HE3 0.10 -0.03 -0.14 -0.04 2.99 2.88 2ytdA5 PRO 12 HA 0.03 0.12 0.41 -0.51 4.44 4.48 2ytdA5 PRO 12 HB2 0.00 0.02 0.07 -0.04 2.28 2.33 2ytdA5 PRO 12 HB3 0.02 0.04 0.09 -0.04 2.02 2.13 2ytdA5 PRO 12 HG2 0.33 0.02 -0.03 -0.04 2.03 2.31 2ytdA5 PRO 12 HG3 0.08 0.04 0.01 -0.04 2.03 2.12 2ytdA5 PRO 12 HD2 0.03 0.23 0.05 -0.04 3.68 3.95 2ytdA5 PRO 12 HD3 -0.01 0.03 -0.33 -0.04 3.65 3.30 2ytdA5 TYR 13 H 0.33 0.12 -0.72 -0.55 8.29 7.47 2ytdA5 TYR 13 HA -0.01 0.15 0.58 -0.75 4.56 4.52 2ytdA5 TYR 13 HB2 0.06 0.32 0.05 -0.04 3.06 3.45 2ytdA5 TYR 13 HB3 0.03 -0.10 0.04 -0.04 2.98 2.92 2ytdA5 TYR 13 HD2 -0.17 -0.08 -0.08 -0.04 7.15 6.78 2ytdA5 TYR 13 HE2 -0.06 -0.03 0.01 -0.04 6.85 6.73 2ytdA5 LYS 14 H 0.04 0.46 -0.17 -0.55 8.42 8.20 2ytdA5 LYS 14 HA 0.07 0.16 0.85 -0.75 4.32 4.64 2ytdA5 LYS 14 HB2 0.01 0.03 0.02 -0.04 1.87 1.88 2ytdA5 LYS 14 HB3 0.01 -0.03 0.03 -0.04 1.79 1.76 2ytdA5 LYS 14 HG2 0.01 -0.03 -0.22 -0.04 1.46 1.18 2ytdA5 LYS 14 HG3 -0.01 0.21 0.02 -0.04 1.46 1.64 2ytdA5 LYS 14 HD2 -0.01 -0.00 -0.05 -0.04 1.69 1.58 2ytdA5 LYS 14 HD3 -0.01 -0.03 -0.08 -0.04 1.68 1.52 2ytdA5 LYS 14 HE2 -0.01 -0.02 -0.11 -0.04 2.99 2.81 2ytdA5 LYS 14 HE3 -0.03 0.00 -0.17 -0.04 2.99 2.75 2ytdA5 CYS 15 H 0.09 0.72 0.31 -0.55 8.50 9.07 2ytdA5 CYS 15 HA 0.14 0.15 0.68 -0.75 4.58 4.79 2ytdA5 CYS 15 HB2 0.36 0.13 0.06 -0.04 2.97 3.48 2ytdA5 CYS 15 HB3 0.17 -0.21 0.29 -0.04 2.97 3.18 2ytdA5 SER 16 H 0.04 0.26 0.14 -0.55 8.46 8.35 2ytdA5 SER 16 HA 0.00 0.18 0.59 -0.75 4.49 4.50 2ytdA5 SER 16 HB2 -0.00 0.04 0.08 -0.04 3.95 4.03 2ytdA5 SER 16 HB3 -0.01 0.02 0.16 -0.04 3.93 4.05 2ytdA5 GLU 17 H -0.01 -0.11 -0.71 -0.55 8.60 7.23 2ytdA5 GLU 17 HA -0.18 0.27 0.88 -0.75 4.29 4.51 2ytdA5 GLU 17 HB2 -0.87 -0.08 -0.04 -0.04 2.09 1.06 2ytdA5 GLU 17 HB3 -1.05 0.10 0.02 -0.04 1.99 1.01 2ytdA5 GLU 17 HG2 -0.18 0.08 -0.07 -0.04 2.34 2.13 2ytdA5 GLU 17 HG3 -0.14 0.16 -0.29 -0.04 2.34 2.04 2ytdA5 CYS 18 H 0.06 -0.22 0.06 -0.55 8.50 7.85 2ytdA5 CYS 18 HA 0.07 0.28 0.91 -0.75 4.58 5.09 2ytdA5 CYS 18 HB2 0.19 0.06 -0.02 -0.04 2.97 3.16 2ytdA5 CYS 18 HB3 0.45 0.06 -0.13 -0.04 2.97 3.32 2ytdA5 GLY 19 H 0.10 -0.17 0.25 -0.55 8.43 8.06 2ytdA5 GLY 19 HA2 0.01 0.12 0.36 -0.51 4.01 3.99 2ytdA5 GLY 19 HA3 0.01 0.25 0.99 -0.51 4.01 4.75 2ytdA5 LYS 20 H 0.02 -0.06 0.32 -0.55 8.42 8.15 2ytdA5 LYS 20 HA -0.16 0.30 0.95 -0.75 4.32 4.66 2ytdA5 LYS 20 HB2 -0.23 -0.08 0.07 -0.04 1.87 1.58 2ytdA5 LYS 20 HB3 -0.65 0.02 0.09 -0.04 1.79 1.21 2ytdA5 LYS 20 HG2 -0.11 0.09 -0.04 -0.04 1.46 1.37 2ytdA5 LYS 20 HG3 0.01 -0.07 -0.27 -0.04 1.46 1.09 2ytdA5 LYS 20 HD2 0.16 0.04 -0.07 -0.04 1.69 1.77 2ytdA5 LYS 20 HD3 -0.13 -0.03 -0.04 -0.04 1.68 1.43 2ytdA5 LYS 20 HE2 -0.07 0.03 -0.01 -0.04 2.99 2.90 2ytdA5 LYS 20 HE3 0.09 0.02 -0.03 -0.04 2.99 3.03 2ytdA5 ALA 21 H -0.51 0.24 0.17 -0.55 8.40 7.76 2ytdA5 ALA 21 HA -0.13 0.20 0.83 -0.75 4.34 4.48 2ytdA5 ALA 21 HB3 -0.10 0.05 -0.08 -0.04 1.41 1.24 2ytdA5 PHE 22 H 0.19 0.56 0.13 -0.55 8.34 8.67 2ytdA5 PHE 22 HA 0.01 0.19 0.92 -0.75 4.62 4.98 2ytdA5 PHE 22 HB2 0.04 0.01 -0.09 -0.04 3.15 3.07 2ytdA5 PHE 22 HB3 0.06 -0.10 0.05 -0.04 3.06 3.04 2ytdA5 PHE 22 HD2 0.08 0.17 -0.06 -0.04 7.28 7.42 2ytdA5 PHE 22 HE2 -0.13 -0.01 -0.11 -0.04 7.38 7.08 2ytdA5 PHE 22 HZ -1.31 0.00 -0.08 -0.04 7.32 5.89 2ytdA5 HIS 23 H 0.08 0.10 0.15 -0.55 8.41 8.19 2ytdA5 HIS 23 HA -0.12 0.22 0.79 -0.75 4.63 4.77 2ytdA5 HIS 23 HB2 -0.08 0.04 0.02 -0.04 3.26 3.20 2ytdA5 HIS 23 HB3 -0.16 -0.06 0.11 -0.04 3.20 3.05 2ytdA5 HIS 23 HD2 -0.05 -0.01 -0.06 -0.04 6.97 6.80 2ytdA5 HIS 23 HE1 -0.06 -0.01 0.03 -0.04 7.75 7.67 2ytdA5 ARG 24 H -0.20 0.04 0.12 -0.55 8.46 7.86 2ytdA5 ARG 24 HA -0.15 0.23 0.86 -0.75 4.34 4.52 2ytdA5 ARG 24 HB2 -0.49 0.00 0.16 -0.04 1.90 1.54 2ytdA5 ARG 24 HB3 -0.06 -0.07 0.01 -0.04 1.80 1.64 2ytdA5 ARG 24 HG2 -0.07 0.05 0.04 -0.04 1.67 1.65 2ytdA5 ARG 24 HG3 -0.18 0.02 -0.06 -0.04 1.67 1.40 2ytdA5 ARG 24 HD2 -0.12 0.06 0.01 -0.04 3.22 3.13 2ytdA5 ARG 24 HD3 -0.12 -0.02 0.02 -0.04 3.22 3.07 2ytdA5 HIS 25 H -0.14 0.28 0.14 -0.55 8.41 8.14 2ytdA5 HIS 25 HA 0.20 0.10 0.30 -0.75 4.63 4.48 2ytdA5 HIS 25 HB2 0.21 0.09 0.16 -0.04 3.26 3.68 2ytdA5 HIS 25 HB3 0.09 -0.05 0.11 -0.04 3.20 3.31 2ytdA5 HIS 25 HD2 0.26 0.04 0.01 -0.04 6.97 7.23 2ytdA5 HIS 25 HE1 0.05 0.04 -0.06 -0.04 7.75 7.74 2ytdA5 THR 26 H 0.16 0.12 -0.17 -0.55 8.28 7.84 2ytdA5 THR 26 HA 0.12 0.05 0.32 -0.75 4.39 4.13 2ytdA5 THR 26 HB 0.21 -0.04 0.00 -0.04 4.32 4.45 2ytdA5 THR 26 HG23 0.06 0.02 -0.05 -0.04 1.22 1.20 2ytdA5 HIS 27 H 0.27 0.24 -0.41 -0.55 8.41 7.97 2ytdA5 HIS 27 HA -0.06 0.05 0.40 -0.75 4.63 4.27 2ytdA5 HIS 27 HB2 0.06 0.10 0.17 -0.04 3.26 3.55 2ytdA5 HIS 27 HB3 0.16 0.02 0.00 -0.04 3.20 3.34 2ytdA5 HIS 27 HD2 0.02 -0.11 -0.03 -0.04 6.97 6.80 2ytdA5 HIS 27 HE1 0.05 0.05 0.03 -0.04 7.75 7.82 2ytdA5 LEU 28 H -0.10 0.29 -0.02 -0.55 8.37 7.99 2ytdA5 LEU 28 HA -1.39 0.01 0.34 -0.75 4.35 2.56 2ytdA5 LEU 28 HB2 0.08 0.03 0.02 -0.04 1.64 1.73 2ytdA5 LEU 28 HB3 -0.03 0.02 0.13 -0.04 1.64 1.72 2ytdA5 LEU 28 HG -0.06 -0.00 -0.37 -0.04 1.64 1.17 2ytdA5 LEU 28 HD13 0.18 0.02 -0.26 -0.04 0.93 0.83 2ytdA5 LEU 28 HD23 -0.14 -0.02 -0.10 -0.04 0.89 0.59 2ytdA5 ASN 29 H 0.08 0.63 -0.12 -0.55 8.53 8.57 2ytdA5 ASN 29 HA 0.07 0.04 0.37 -0.75 4.76 4.49 2ytdA5 ASN 29 HB2 0.40 -0.04 -0.01 -0.04 2.88 3.19 2ytdA5 ASN 29 HB3 0.16 -0.01 0.05 -0.04 2.79 2.95 2ytdA5 ASN 29 HD21 0.03 -0.05 -0.05 -0.04 7.03 6.91 2ytdA5 ASN 29 HD22 0.03 0.02 -0.06 -0.04 7.74 7.69 2ytdA5 GLU 30 H 0.02 0.60 0.03 -0.55 8.60 8.71 2ytdA5 GLU 30 HA -0.01 -0.01 0.34 -0.75 4.29 3.86 2ytdA5 GLU 30 HB2 -0.04 0.15 0.17 -0.04 2.09 2.33 2ytdA5 GLU 30 HB3 -0.03 -0.04 0.03 -0.04 1.99 1.90 2ytdA5 GLU 30 HG2 0.01 -0.07 0.11 -0.04 2.34 2.35 2ytdA5 GLU 30 HG3 -0.01 -0.08 0.01 -0.04 2.34 2.22 2ytdA5 HIS 31 H -0.07 0.33 -0.75 -0.55 8.41 7.38 2ytdA5 HIS 31 HA -0.06 0.02 0.53 -0.75 4.63 4.36 2ytdA5 HIS 31 HB2 -0.20 -0.03 0.07 -0.04 3.26 3.06 2ytdA5 HIS 31 HB3 -0.49 0.18 0.23 -0.04 3.20 3.08 2ytdA5 HIS 31 HD2 0.18 0.02 -0.11 -0.04 6.97 7.02 2ytdA5 HIS 31 HE1 0.15 0.02 -0.07 -0.04 7.75 7.81 2ytdA5 ARG 32 H 0.07 0.67 0.15 -0.55 8.46 8.80 2ytdA5 ARG 32 HA 0.17 -0.08 0.31 -0.75 4.34 3.99 2ytdA5 ARG 32 HB2 0.06 0.20 0.17 -0.04 1.90 2.29 2ytdA5 ARG 32 HB3 0.08 -0.04 0.02 -0.04 1.80 1.81 2ytdA5 ARG 32 HG2 0.15 -0.08 0.04 -0.04 1.67 1.73 2ytdA5 ARG 32 HG3 0.16 0.10 0.09 -0.04 1.67 1.98 2ytdA5 ARG 32 HD2 0.04 -0.05 -0.08 -0.04 3.22 3.09 2ytdA5 ARG 32 HD3 0.06 -0.00 -0.03 -0.04 3.22 3.21 2ytdA5 ARG 33 H -0.06 0.23 -1.11 -0.55 8.46 6.97 2ytdA5 ARG 33 HA -0.01 0.06 0.42 -0.75 4.34 4.05 2ytdA5 ARG 33 HB2 -0.07 0.17 0.19 -0.04 1.90 2.15 2ytdA5 ARG 33 HB3 -0.03 -0.04 0.05 -0.04 1.80 1.73 2ytdA5 ARG 33 HG2 -0.00 -0.07 0.02 -0.04 1.67 1.58 2ytdA5 ARG 33 HG3 -0.02 0.08 0.05 -0.04 1.67 1.74 2ytdA5 ARG 33 HD2 -0.00 -0.03 0.04 -0.04 3.22 3.18 2ytdA5 ARG 33 HD3 -0.00 -0.10 0.02 -0.04 3.22 3.10 2ytdA5 ILE 34 H -0.24 0.53 0.04 -0.55 8.25 8.03 2ytdA5 ILE 34 HA -0.14 0.00 0.30 -0.75 4.18 3.59 2ytdA5 ILE 34 HB -0.26 -0.04 0.08 -0.04 1.89 1.63 2ytdA5 ILE 34 HG12 -0.89 0.20 -0.01 -0.04 1.49 0.75 2ytdA5 ILE 34 HG13 -1.10 0.04 -0.35 -0.04 1.21 -0.23 2ytdA5 ILE 34 HG23 -0.17 -0.02 0.10 -0.04 0.93 0.79 2ytdA5 ILE 34 HD13 -0.50 -0.04 -0.10 -0.04 0.88 0.20 2ytdA5 HIS 35 H -0.16 0.36 -0.92 -0.55 8.41 7.14 2ytdA5 HIS 35 HA -0.03 0.10 0.77 -0.75 4.63 4.71 2ytdA5 HIS 35 HB2 -0.03 0.18 0.12 -0.04 3.26 3.50 2ytdA5 HIS 35 HB3 -0.00 -0.06 0.03 -0.04 3.20 3.13 2ytdA5 HIS 35 HD2 0.02 -0.05 -0.09 -0.04 6.97 6.80 2ytdA5 HIS 35 HE1 0.05 0.04 -0.21 -0.04 7.75 7.60 2ytdA5 THR 36 H 0.02 0.40 0.15 -0.55 8.28 8.31 2ytdA5 THR 36 HA 0.04 0.10 0.99 -0.75 4.39 4.77 2ytdA5 THR 36 HB 0.05 -0.04 -0.03 -0.04 4.32 4.25 2ytdA5 THR 36 HG23 0.03 0.03 -0.02 -0.04 1.22 1.22 2ytdA5 GLY 37 H 0.03 0.25 0.15 -0.55 8.43 8.32 2ytdA5 GLY 37 HA2 0.08 0.06 0.62 -0.51 4.01 4.25 2ytdA5 GLY 37 HA3 0.02 0.09 0.23 -0.51 4.01 3.84 2ytdA5 TYR 38 H 0.28 0.11 0.14 -0.55 8.29 8.27 2ytdA5 TYR 38 HA 0.00 0.13 0.73 -0.75 4.56 4.66 2ytdA5 TYR 38 HB2 -0.00 0.02 0.09 -0.04 3.06 3.12 2ytdA5 TYR 38 HB3 -0.00 -0.02 0.07 -0.04 2.98 2.99 2ytdA5 TYR 38 HD2 -0.00 0.03 -0.05 -0.04 7.15 7.08 2ytdA5 TYR 38 HE2 -0.00 -0.01 -0.08 -0.04 6.85 6.72 2ytdA5 ARG 39 H 0.04 0.13 0.18 -0.55 8.46 8.26 2ytdA5 ARG 39 HA -0.28 0.25 0.91 -0.75 4.34 4.47 2ytdA5 ARG 39 HB2 -0.07 0.06 -0.00 -0.04 1.90 1.86 2ytdA5 ARG 39 HB3 -0.06 0.03 -0.06 -0.04 1.80 1.67 2ytdA5 ARG 39 HG2 0.01 -0.07 0.07 -0.04 1.67 1.65 2ytdA5 ARG 39 HG3 -0.00 -0.02 -0.33 -0.04 1.67 1.28 2ytdA5 ARG 39 HD2 -0.01 0.04 -0.08 -0.04 3.22 3.13 2ytdA5 ARG 39 HD3 -0.01 0.02 -0.02 -0.04 3.22 3.17 2ytdA5 PRO 40 HA 0.05 0.02 0.43 -0.51 4.44 4.44 2ytdA5 PRO 40 HB2 -0.01 0.06 0.04 -0.04 2.28 2.33 2ytdA5 PRO 40 HB3 -0.02 0.01 0.08 -0.04 2.02 2.05 2ytdA5 PRO 40 HG2 -0.05 0.03 0.11 -0.04 2.03 2.09 2ytdA5 PRO 40 HG3 -0.07 0.03 0.08 -0.04 2.03 2.03 2ytdA5 PRO 40 HD2 -0.11 0.10 0.17 -0.04 3.68 3.79 2ytdA5 PRO 40 HD3 -0.24 0.17 0.17 -0.04 3.65 3.71 2ytdA5 SER 41 H 0.06 0.15 0.27 -0.55 8.46 8.40 2ytdA5 SER 41 HA 0.02 0.02 0.36 -0.75 4.49 4.13 2ytdA5 SER 41 HB2 0.04 -0.04 0.18 -0.04 3.95 4.09 2ytdA5 SER 41 HB3 0.02 -0.00 -0.02 -0.04 3.93 3.89 2ytdA5 GLY 42 H 0.01 0.22 0.21 -0.55 8.43 8.32 2ytdA5 GLY 42 HA2 0.01 0.08 0.54 -0.51 4.01 4.13 2ytdA5 GLY 42 HA3 0.00 0.05 0.32 -0.51 4.01 3.88 2ytdA5 PRO 43 HA 0.00 0.09 0.41 -0.51 4.44 4.43 2ytdA5 PRO 43 HB2 0.00 0.01 0.01 -0.04 2.28 2.26 2ytdA5 PRO 43 HB3 0.00 0.02 0.10 -0.04 2.02 2.10 2ytdA5 PRO 43 HG2 0.00 0.02 0.03 -0.04 2.03 2.04 2ytdA5 PRO 43 HG3 0.00 0.04 0.06 -0.04 2.03 2.09 2ytdA5 PRO 43 HD2 0.00 0.12 0.23 -0.04 3.68 4.00 2ytdA5 PRO 43 HD3 0.01 0.13 0.15 -0.04 3.65 3.89 2ytdA5 SER 44 H 0.00 -0.01 -0.43 -0.55 8.46 7.47 2ytdA5 SER 44 HA -0.00 -0.06 0.35 -0.75 4.49 4.02 2ytdA5 SER 44 HB2 -0.00 -0.06 0.05 -0.04 3.95 3.90 2ytdA5 SER 44 HB3 -0.00 0.07 -0.05 -0.04 3.93 3.90 2ytdA5 SER 45 H -0.00 -0.00 0.19 -0.55 8.46 8.10 2ytdA5 SER 45 HA -0.00 0.12 0.49 -0.75 4.49 4.34 2ytdA5 SER 45 HB2 -0.00 0.00 0.15 -0.04 3.95 4.06 2ytdA5 SER 45 HB3 -0.00 -0.03 0.04 -0.04 3.93 3.89 2ytdA5 GLY 46 H -0.00 0.21 0.08 -0.55 8.43 8.18 2ytdA5 GLY 46 HA2 -0.00 0.04 0.16 -0.51 4.01 3.69 2ytdA5 GLY 46 HA3 -0.00 0.19 0.30 -0.51 4.01 3.98