============================================================================= 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 -10.378 -6.509 1.374 -99.200 -91.000 PHE 22 1.000 -3.870 -3.700 -4.305 -99.200 -91.000 HIS 27 0.900 -1.245 -9.710 -2.263 -99.200 -91.000 HIS 31 0.900 -0.984 0.049 -4.021 -99.200 -91.000 HIS 35 0.900 -1.071 5.194 -3.312 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ytnA12 GLY 1 HA2 0.00 -0.03 0.12 -0.51 4.01 3.59 2ytnA12 GLY 1 HA3 0.00 -0.09 0.14 -0.51 4.01 3.55 2ytnA12 SER 2 H 0.00 0.02 0.06 -0.55 8.46 7.99 2ytnA12 SER 2 HA 0.00 0.24 0.97 -0.75 4.49 4.95 2ytnA12 SER 2 HB2 0.00 0.01 -0.04 -0.04 3.95 3.88 2ytnA12 SER 2 HB3 0.00 -0.05 0.16 -0.04 3.93 4.00 2ytnA12 SER 3 H 0.00 0.16 0.20 -0.55 8.46 8.28 2ytnA12 SER 3 HA 0.00 0.06 0.45 -0.75 4.49 4.25 2ytnA12 SER 3 HB2 0.00 0.18 -0.11 -0.04 3.95 3.99 2ytnA12 SER 3 HB3 0.00 -0.00 -0.07 -0.04 3.93 3.81 2ytnA12 GLY 4 H 0.00 0.11 0.13 -0.55 8.43 8.12 2ytnA12 GLY 4 HA2 0.00 0.05 0.48 -0.51 4.01 4.02 2ytnA12 GLY 4 HA3 0.00 0.06 0.33 -0.51 4.01 3.89 2ytnA12 SER 5 H 0.00 0.01 0.16 -0.55 8.46 8.08 2ytnA12 SER 5 HA -0.00 0.23 0.91 -0.75 4.49 4.88 2ytnA12 SER 5 HB2 -0.00 0.04 -0.04 -0.04 3.95 3.91 2ytnA12 SER 5 HB3 -0.00 -0.10 0.13 -0.04 3.93 3.92 2ytnA12 SER 6 H -0.00 0.00 0.17 -0.55 8.46 8.08 2ytnA12 SER 6 HA -0.00 0.05 0.38 -0.75 4.49 4.16 2ytnA12 SER 6 HB2 -0.00 0.02 0.11 -0.04 3.95 4.04 2ytnA12 SER 6 HB3 0.00 -0.00 0.05 -0.04 3.93 3.93 2ytnA12 GLY 7 H -0.00 0.09 0.07 -0.55 8.43 8.04 2ytnA12 GLY 7 HA2 -0.00 0.10 0.49 -0.51 4.01 4.09 2ytnA12 GLY 7 HA3 -0.00 0.09 0.30 -0.51 4.01 3.88 2ytnA12 THR 8 H -0.00 0.12 0.14 -0.55 8.28 7.99 2ytnA12 THR 8 HA -0.01 0.10 0.56 -0.75 4.39 4.29 2ytnA12 THR 8 HB -0.01 -0.02 0.15 -0.04 4.32 4.40 2ytnA12 THR 8 HG23 -0.01 0.02 -0.13 -0.04 1.22 1.06 2ytnA12 GLY 9 H -0.01 0.24 0.21 -0.55 8.43 8.32 2ytnA12 GLY 9 HA2 -0.01 0.14 0.92 -0.51 4.01 4.55 2ytnA12 GLY 9 HA3 -0.02 0.06 0.31 -0.51 4.01 3.85 2ytnA12 LYS 10 H -0.02 0.20 0.03 -0.55 8.42 8.08 2ytnA12 LYS 10 HA -0.03 0.21 0.69 -0.75 4.32 4.43 2ytnA12 LYS 10 HB2 -0.02 -0.00 0.02 -0.04 1.87 1.82 2ytnA12 LYS 10 HB3 -0.02 0.00 0.14 -0.04 1.79 1.87 2ytnA12 LYS 10 HG2 -0.02 -0.01 0.06 -0.04 1.46 1.45 2ytnA12 LYS 10 HG3 -0.03 0.01 0.10 -0.04 1.46 1.50 2ytnA12 LYS 10 HD2 -0.02 0.00 -0.01 -0.04 1.69 1.62 2ytnA12 LYS 10 HD3 -0.02 0.03 -0.03 -0.04 1.68 1.61 2ytnA12 LYS 10 HE2 -0.02 -0.00 -0.00 -0.04 2.99 2.93 2ytnA12 LYS 10 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.92 2ytnA12 LYS 11 H -0.05 0.27 -0.62 -0.55 8.42 7.46 2ytnA12 LYS 11 HA -0.05 0.24 0.85 -0.75 4.32 4.60 2ytnA12 LYS 11 HB2 -0.03 -0.01 -0.14 -0.04 1.87 1.65 2ytnA12 LYS 11 HB3 -0.03 -0.06 -0.15 -0.04 1.79 1.51 2ytnA12 LYS 11 HG2 -0.03 -0.10 -0.56 -0.04 1.46 0.73 2ytnA12 LYS 11 HG3 -0.02 0.00 -0.16 -0.04 1.46 1.24 2ytnA12 LYS 11 HD2 -0.03 -0.06 -0.09 -0.04 1.69 1.46 2ytnA12 LYS 11 HD3 -0.03 0.12 -0.04 -0.04 1.68 1.69 2ytnA12 LYS 11 HE2 -0.03 0.01 -0.05 -0.04 2.99 2.88 2ytnA12 LYS 11 HE3 -0.02 0.01 -0.10 -0.04 2.99 2.84 2ytnA12 PRO 12 HA -0.43 0.11 0.44 -0.51 4.44 4.05 2ytnA12 PRO 12 HB2 -0.28 0.09 -0.03 -0.04 2.28 2.02 2ytnA12 PRO 12 HB3 -0.17 0.04 0.10 -0.04 2.02 1.95 2ytnA12 PRO 12 HG2 0.04 -0.03 -0.08 -0.04 2.03 1.93 2ytnA12 PRO 12 HG3 -0.01 0.04 0.01 -0.04 2.03 2.03 2ytnA12 PRO 12 HD2 -0.04 0.05 0.11 -0.04 3.68 3.75 2ytnA12 PRO 12 HD3 -0.06 0.21 0.11 -0.04 3.65 3.87 2ytnA12 TYR 13 H -0.00 0.11 -0.15 -0.55 8.29 7.70 2ytnA12 TYR 13 HA 0.06 0.14 0.52 -0.75 4.56 4.52 2ytnA12 TYR 13 HB2 0.15 -0.01 0.03 -0.04 3.06 3.19 2ytnA12 TYR 13 HB3 0.09 -0.00 0.03 -0.04 2.98 3.06 2ytnA12 TYR 13 HD2 0.06 0.14 -0.10 -0.04 7.15 7.20 2ytnA12 TYR 13 HE2 0.03 0.06 0.06 -0.04 6.85 6.95 2ytnA12 LYS 14 H 0.13 0.24 0.03 -0.55 8.42 8.26 2ytnA12 LYS 14 HA 0.14 0.25 0.83 -0.75 4.32 4.77 2ytnA12 LYS 14 HB2 0.04 -0.02 -0.19 -0.04 1.87 1.65 2ytnA12 LYS 14 HB3 0.06 0.03 -0.08 -0.04 1.79 1.76 2ytnA12 LYS 14 HG2 0.07 0.05 -0.44 -0.04 1.46 1.09 2ytnA12 LYS 14 HG3 0.03 0.00 -0.31 -0.04 1.46 1.13 2ytnA12 LYS 14 HD2 0.01 -0.01 -0.16 -0.04 1.69 1.50 2ytnA12 LYS 14 HD3 0.03 -0.01 -0.22 -0.04 1.68 1.44 2ytnA12 LYS 14 HE2 0.02 0.01 -0.14 -0.04 2.99 2.84 2ytnA12 LYS 14 HE3 0.04 0.09 -0.19 -0.04 2.99 2.89 2ytnA12 CYS 15 H 0.18 0.43 0.13 -0.55 8.50 8.68 2ytnA12 CYS 15 HA 0.20 0.15 0.66 -0.75 4.58 4.83 2ytnA12 CYS 15 HB2 0.44 0.30 0.25 -0.04 2.97 3.91 2ytnA12 CYS 15 HB3 0.29 -0.50 0.33 -0.04 2.97 3.05 2ytnA12 ASN 16 H 0.10 0.26 0.20 -0.55 8.53 8.54 2ytnA12 ASN 16 HA 0.04 0.15 0.39 -0.75 4.76 4.59 2ytnA12 ASN 16 HB2 0.04 -0.01 0.09 -0.04 2.88 2.96 2ytnA12 ASN 16 HB3 0.02 0.06 0.08 -0.04 2.79 2.92 2ytnA12 ASN 16 HD21 0.05 -0.01 0.04 -0.04 7.03 7.07 2ytnA12 ASN 16 HD22 0.04 0.01 -0.01 -0.04 7.74 7.74 2ytnA12 GLU 17 H 0.07 -0.16 -0.48 -0.55 8.60 7.48 2ytnA12 GLU 17 HA -0.10 0.23 0.67 -0.75 4.29 4.33 2ytnA12 GLU 17 HB2 -0.23 -0.12 0.06 -0.04 2.09 1.76 2ytnA12 GLU 17 HB3 -0.67 0.11 -0.01 -0.04 1.99 1.38 2ytnA12 GLU 17 HG2 -0.09 0.09 -0.03 -0.04 2.34 2.27 2ytnA12 GLU 17 HG3 -0.00 -0.13 -0.09 -0.04 2.34 2.07 2ytnA12 CYS 18 H 0.11 -0.21 -0.04 -0.55 8.50 7.81 2ytnA12 CYS 18 HA 0.02 0.30 0.89 -0.75 4.58 5.03 2ytnA12 CYS 18 HB2 0.18 0.06 -0.03 -0.04 2.97 3.14 2ytnA12 CYS 18 HB3 0.29 0.06 -0.09 -0.04 2.97 3.18 2ytnA12 GLY 19 H 0.15 -0.22 0.18 -0.55 8.43 7.99 2ytnA12 GLY 19 HA2 0.05 0.15 0.31 -0.51 4.01 4.01 2ytnA12 GLY 19 HA3 0.03 0.24 0.90 -0.51 4.01 4.67 2ytnA12 LYS 20 H 0.13 -0.06 0.26 -0.55 8.42 8.20 2ytnA12 LYS 20 HA -0.14 0.25 0.98 -0.75 4.32 4.66 2ytnA12 LYS 20 HB2 0.01 -0.10 0.10 -0.04 1.87 1.84 2ytnA12 LYS 20 HB3 -0.65 0.08 -0.06 -0.04 1.79 1.11 2ytnA12 LYS 20 HG2 -0.19 0.05 0.00 -0.04 1.46 1.28 2ytnA12 LYS 20 HG3 -0.03 0.05 -0.25 -0.04 1.46 1.19 2ytnA12 LYS 20 HD2 0.11 -0.05 -0.07 -0.04 1.69 1.64 2ytnA12 LYS 20 HD3 -0.13 0.01 -0.04 -0.04 1.68 1.48 2ytnA12 LYS 20 HE2 0.08 0.02 -0.04 -0.04 2.99 3.00 2ytnA12 LYS 20 HE3 -0.02 0.01 -0.04 -0.04 2.99 2.91 2ytnA12 VAL 21 H -0.26 0.21 0.17 -0.55 8.24 7.81 2ytnA12 VAL 21 HA 0.00 0.34 0.96 -0.75 4.13 4.67 2ytnA12 VAL 21 HB -0.12 0.01 0.05 -0.04 2.12 2.02 2ytnA12 VAL 21 HG13 -0.00 -0.02 -0.17 -0.04 0.97 0.74 2ytnA12 VAL 21 HG23 -0.04 -0.01 -0.13 -0.04 0.95 0.72 2ytnA12 PHE 22 H 0.25 0.63 0.23 -0.55 8.34 8.90 2ytnA12 PHE 22 HA 0.00 0.15 0.92 -0.75 4.62 4.94 2ytnA12 PHE 22 HB2 0.08 -0.00 0.02 -0.04 3.15 3.20 2ytnA12 PHE 22 HB3 0.06 -0.05 -0.01 -0.04 3.06 3.01 2ytnA12 PHE 22 HD2 0.06 0.03 -0.11 -0.04 7.28 7.22 2ytnA12 PHE 22 HE2 -0.12 0.00 -0.06 -0.04 7.38 7.16 2ytnA12 PHE 22 HZ -1.21 -0.01 -0.07 -0.04 7.32 6.00 2ytnA12 THR 23 H 0.03 0.22 0.10 -0.55 8.28 8.08 2ytnA12 THR 23 HA 0.07 0.06 0.34 -0.75 4.39 4.11 2ytnA12 THR 23 HB -0.01 0.05 0.13 -0.04 4.32 4.44 2ytnA12 THR 23 HG23 -0.09 -0.02 0.05 -0.04 1.22 1.11 2ytnA12 GLN 24 H 0.06 0.03 -0.51 -0.55 8.47 7.50 2ytnA12 GLN 24 HA 0.12 0.24 0.97 -0.75 4.36 4.94 2ytnA12 GLN 24 HB2 -0.08 -0.03 0.06 -0.04 2.15 2.05 2ytnA12 GLN 24 HB3 0.02 -0.07 0.01 -0.04 2.02 1.94 2ytnA12 GLN 24 HG2 0.04 0.14 -0.08 -0.04 2.40 2.46 2ytnA12 GLN 24 HG3 -0.06 -0.02 -0.18 -0.04 2.39 2.08 2ytnA12 GLN 24 HE21 -0.04 0.00 -0.04 -0.04 6.97 6.86 2ytnA12 GLN 24 HE22 0.02 0.04 -0.02 -0.04 7.69 7.69 2ytnA12 ASN 25 H -0.49 0.27 0.13 -0.55 8.53 7.89 2ytnA12 ASN 25 HA -0.56 0.10 0.37 -0.75 4.76 3.92 2ytnA12 ASN 25 HB2 -0.45 0.02 0.02 -0.04 2.88 2.43 2ytnA12 ASN 25 HB3 -1.85 0.14 0.13 -0.04 2.79 1.16 2ytnA12 ASN 25 HD21 -0.18 0.03 -0.07 -0.04 7.03 6.78 2ytnA12 ASN 25 HD22 -0.11 0.06 0.03 -0.04 7.74 7.69 2ytnA12 SER 26 H -0.14 0.13 -0.18 -0.55 8.46 7.73 2ytnA12 SER 26 HA -0.09 0.07 0.32 -0.75 4.49 4.04 2ytnA12 SER 26 HB2 -0.03 0.05 0.08 -0.04 3.95 4.00 2ytnA12 SER 26 HB3 0.06 -0.04 0.01 -0.04 3.93 3.92 2ytnA12 HIS 27 H 0.14 0.18 -0.42 -0.55 8.41 7.76 2ytnA12 HIS 27 HA -0.11 0.07 0.38 -0.75 4.63 4.22 2ytnA12 HIS 27 HB2 0.05 0.16 0.12 -0.04 3.26 3.55 2ytnA12 HIS 27 HB3 0.07 0.01 -0.01 -0.04 3.20 3.22 2ytnA12 HIS 27 HD2 -0.01 -0.09 -0.04 -0.04 6.97 6.78 2ytnA12 HIS 27 HE1 0.04 0.03 0.00 -0.04 7.75 7.78 2ytnA12 LEU 28 H -0.20 0.36 -0.19 -0.55 8.37 7.79 2ytnA12 LEU 28 HA -1.38 0.06 0.52 -0.75 4.35 2.80 2ytnA12 LEU 28 HB2 0.00 0.02 0.03 -0.04 1.64 1.65 2ytnA12 LEU 28 HB3 -0.12 0.08 0.22 -0.04 1.64 1.78 2ytnA12 LEU 28 HG -0.00 0.01 -0.33 -0.04 1.64 1.27 2ytnA12 LEU 28 HD13 0.25 -0.00 -0.06 -0.04 0.93 1.08 2ytnA12 LEU 28 HD23 0.19 0.01 -0.25 -0.04 0.89 0.80 2ytnA12 ALA 29 H -0.16 0.67 0.11 -0.55 8.40 8.47 2ytnA12 ALA 29 HA -0.07 0.00 0.32 -0.75 4.34 3.85 2ytnA12 ALA 29 HB3 -0.09 0.01 0.03 -0.04 1.41 1.32 2ytnA12 ARG 30 H -0.14 0.43 -0.37 -0.55 8.46 7.83 2ytnA12 ARG 30 HA -0.09 0.05 0.43 -0.75 4.34 3.97 2ytnA12 ARG 30 HB2 -0.10 -0.03 0.04 -0.04 1.90 1.77 2ytnA12 ARG 30 HB3 -0.11 -0.00 0.08 -0.04 1.80 1.73 2ytnA12 ARG 30 HG2 -0.19 0.09 0.11 -0.04 1.67 1.64 2ytnA12 ARG 30 HG3 -0.14 0.03 -0.11 -0.04 1.67 1.42 2ytnA12 ARG 30 HD2 -0.20 -0.03 -0.07 -0.04 3.22 2.88 2ytnA12 ARG 30 HD3 -0.33 -0.08 0.02 -0.04 3.22 2.79 2ytnA12 HIS 31 H -0.17 0.28 -0.28 -0.55 8.41 7.69 2ytnA12 HIS 31 HA -0.15 0.03 0.49 -0.75 4.63 4.24 2ytnA12 HIS 31 HB2 -0.25 -0.00 0.16 -0.04 3.26 3.13 2ytnA12 HIS 31 HB3 -0.64 0.09 0.37 -0.04 3.20 2.98 2ytnA12 HIS 31 HD2 0.06 -0.04 -0.03 -0.04 6.97 6.90 2ytnA12 HIS 31 HE1 0.04 0.03 -0.07 -0.04 7.75 7.71 2ytnA12 ARG 32 H -0.11 0.76 -0.00 -0.55 8.46 8.55 2ytnA12 ARG 32 HA -0.21 -0.08 0.30 -0.75 4.34 3.59 2ytnA12 ARG 32 HB2 -0.05 0.25 0.03 -0.04 1.90 2.09 2ytnA12 ARG 32 HB3 0.03 -0.05 0.04 -0.04 1.80 1.77 2ytnA12 ARG 32 HG2 0.14 -0.15 0.02 -0.04 1.67 1.64 2ytnA12 ARG 32 HG3 0.04 0.18 -0.08 -0.04 1.67 1.77 2ytnA12 ARG 32 HD2 0.04 -0.07 -0.11 -0.04 3.22 3.03 2ytnA12 ARG 32 HD3 -0.00 0.09 -0.00 -0.04 3.22 3.25 2ytnA12 GLY 33 H -0.18 0.24 -1.13 -0.55 8.43 6.82 2ytnA12 GLY 33 HA2 -0.08 -0.06 0.36 -0.51 4.01 3.73 2ytnA12 GLY 33 HA3 -0.11 0.12 0.29 -0.51 4.01 3.79 2ytnA12 ILE 34 H -0.31 0.63 0.06 -0.55 8.25 8.08 2ytnA12 ILE 34 HA -0.13 0.01 0.34 -0.75 4.18 3.65 2ytnA12 ILE 34 HB -0.15 -0.04 0.09 -0.04 1.89 1.75 2ytnA12 ILE 34 HG12 -1.02 0.16 -0.05 -0.04 1.49 0.54 2ytnA12 ILE 34 HG13 -1.05 0.05 -0.32 -0.04 1.21 -0.15 2ytnA12 ILE 34 HG23 -0.12 -0.04 0.12 -0.04 0.93 0.86 2ytnA12 ILE 34 HD13 -0.15 -0.04 -0.09 -0.04 0.88 0.57 2ytnA12 HIS 35 H -0.30 0.27 -0.88 -0.55 8.41 6.96 2ytnA12 HIS 35 HA -0.04 0.06 0.65 -0.75 4.63 4.54 2ytnA12 HIS 35 HB2 -0.07 0.19 0.15 -0.04 3.26 3.50 2ytnA12 HIS 35 HB3 -0.03 -0.07 0.01 -0.04 3.20 3.07 2ytnA12 HIS 35 HD2 -0.02 0.10 -0.12 -0.04 6.97 6.89 2ytnA12 HIS 35 HE1 0.24 -0.20 -0.05 -0.04 7.75 7.69 2ytnA12 THR 36 H 0.00 0.20 0.14 -0.55 8.28 8.07 2ytnA12 THR 36 HA 0.02 0.04 0.54 -0.75 4.39 4.24 2ytnA12 THR 36 HB -0.01 -0.07 0.03 -0.04 4.32 4.23 2ytnA12 THR 36 HG23 0.01 -0.01 0.00 -0.04 1.22 1.18 2ytnA12 GLY 37 H -0.00 0.09 0.09 -0.55 8.43 8.07 2ytnA12 GLY 37 HA2 -0.01 0.24 0.89 -0.51 4.01 4.62 2ytnA12 GLY 37 HA3 -0.00 -0.00 0.30 -0.51 4.01 3.79 2ytnA12 GLU 38 H -0.02 0.27 -0.00 -0.55 8.60 8.30 2ytnA12 GLU 38 HA -0.01 0.03 0.61 -0.75 4.29 4.17 2ytnA12 GLU 38 HB2 -0.03 0.00 0.03 -0.04 2.09 2.05 2ytnA12 GLU 38 HB3 -0.02 0.00 0.13 -0.04 1.99 2.06 2ytnA12 GLU 38 HG2 -0.02 -0.04 -0.02 -0.04 2.34 2.22 2ytnA12 GLU 38 HG3 -0.02 0.17 -0.11 -0.04 2.34 2.34 2ytnA12 LYS 39 H -0.01 0.14 0.18 -0.55 8.42 8.17 2ytnA12 LYS 39 HA -0.01 0.07 0.33 -0.75 4.32 3.95 2ytnA12 LYS 39 HB2 -0.01 -0.06 0.04 -0.04 1.87 1.79 2ytnA12 LYS 39 HB3 -0.01 0.09 -0.01 -0.04 1.79 1.82 2ytnA12 LYS 39 HG2 -0.01 0.01 0.01 -0.04 1.46 1.43 2ytnA12 LYS 39 HG3 -0.01 0.03 0.08 -0.04 1.46 1.52 2ytnA12 LYS 39 HD2 -0.00 0.03 0.00 -0.04 1.69 1.67 2ytnA12 LYS 39 HD3 -0.00 -0.02 0.01 -0.04 1.68 1.63 2ytnA12 LYS 39 HE2 -0.01 -0.00 0.02 -0.04 2.99 2.96 2ytnA12 LYS 39 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.93 2ytnA12 PRO 40 HA -0.01 0.01 0.47 -0.51 4.44 4.40 2ytnA12 PRO 40 HB2 -0.01 0.12 0.06 -0.04 2.28 2.41 2ytnA12 PRO 40 HB3 -0.01 -0.01 0.12 -0.04 2.02 2.09 2ytnA12 PRO 40 HG2 -0.00 0.03 0.13 -0.04 2.03 2.15 2ytnA12 PRO 40 HG3 -0.00 0.01 0.10 -0.04 2.03 2.09 2ytnA12 PRO 40 HD2 -0.01 0.04 0.18 -0.04 3.68 3.86 2ytnA12 PRO 40 HD3 -0.01 0.14 0.18 -0.04 3.65 3.92 2ytnA12 SER 41 H -0.01 0.08 0.19 -0.55 8.46 8.17 2ytnA12 SER 41 HA -0.01 0.00 0.28 -0.75 4.49 4.01 2ytnA12 SER 41 HB2 -0.01 -0.04 0.07 -0.04 3.95 3.94 2ytnA12 SER 41 HB3 -0.01 0.04 -0.01 -0.04 3.93 3.91 2ytnA12 GLY 42 H -0.01 0.12 0.06 -0.55 8.43 8.06 2ytnA12 GLY 42 HA2 -0.00 0.08 0.63 -0.51 4.01 4.21 2ytnA12 GLY 42 HA3 -0.00 0.04 0.35 -0.51 4.01 3.88 2ytnA12 PRO 43 HA -0.00 0.04 0.47 -0.51 4.44 4.44 2ytnA12 PRO 43 HB2 -0.00 0.14 0.02 -0.04 2.28 2.40 2ytnA12 PRO 43 HB3 -0.00 0.00 0.12 -0.04 2.02 2.10 2ytnA12 PRO 43 HG2 -0.00 0.03 0.02 -0.04 2.03 2.03 2ytnA12 PRO 43 HG3 -0.00 0.04 0.06 -0.04 2.03 2.08 2ytnA12 PRO 43 HD2 -0.01 0.01 0.20 -0.04 3.68 3.85 2ytnA12 PRO 43 HD3 -0.00 0.15 0.15 -0.04 3.65 3.91 2ytnA12 SER 44 H -0.00 0.06 0.18 -0.55 8.46 8.15 2ytnA12 SER 44 HA -0.00 0.13 0.54 -0.75 4.49 4.40 2ytnA12 SER 44 HB2 -0.00 0.01 0.13 -0.04 3.95 4.05 2ytnA12 SER 44 HB3 -0.00 -0.01 0.03 -0.04 3.93 3.90 2ytnA12 SER 45 H -0.01 0.24 0.19 -0.55 8.46 8.35 2ytnA12 SER 45 HA -0.00 0.05 0.42 -0.75 4.49 4.20 2ytnA12 SER 45 HB2 -0.01 -0.05 0.05 -0.04 3.95 3.90 2ytnA12 SER 45 HB3 -0.01 0.22 -0.20 -0.04 3.93 3.90 2ytnA12 GLY 46 H -0.00 0.20 0.04 -0.55 8.43 8.12 2ytnA12 GLY 46 HA2 -0.01 0.05 0.18 -0.51 4.01 3.73 2ytnA12 GLY 46 HA3 -0.01 0.27 0.73 -0.51 4.01 4.49