============================================================================= 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 -10.420 -6.099 1.355 -99.200 -91.000 PHE 22 1.000 -3.698 -4.096 -4.451 -99.200 -91.000 HIS 27 0.900 -2.464 -10.157 -1.613 -99.200 -91.000 HIS 31 0.900 -0.996 0.131 -3.949 -99.200 -91.000 HIS 35 0.900 -1.216 5.477 -3.702 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ytnA20 GLY 1 HA2 -0.00 -0.06 0.21 -0.51 4.01 3.65 2ytnA20 GLY 1 HA3 -0.00 -0.03 0.18 -0.51 4.01 3.64 2ytnA20 SER 2 H -0.00 0.13 0.13 -0.55 8.46 8.17 2ytnA20 SER 2 HA -0.00 0.20 0.93 -0.75 4.49 4.87 2ytnA20 SER 2 HB2 -0.00 0.01 0.07 -0.04 3.95 3.99 2ytnA20 SER 2 HB3 -0.00 0.05 -0.07 -0.04 3.93 3.87 2ytnA20 SER 3 H -0.00 0.20 0.13 -0.55 8.46 8.24 2ytnA20 SER 3 HA -0.00 0.19 0.87 -0.75 4.49 4.80 2ytnA20 SER 3 HB2 -0.00 0.04 -0.01 -0.04 3.95 3.93 2ytnA20 SER 3 HB3 -0.00 -0.04 0.09 -0.04 3.93 3.94 2ytnA20 GLY 4 H -0.00 0.12 0.12 -0.55 8.43 8.12 2ytnA20 GLY 4 HA2 -0.00 -0.06 0.39 -0.51 4.01 3.82 2ytnA20 GLY 4 HA3 -0.00 0.07 0.35 -0.51 4.01 3.92 2ytnA20 SER 5 H -0.00 -0.02 0.26 -0.55 8.46 8.15 2ytnA20 SER 5 HA -0.00 0.24 0.93 -0.75 4.49 4.90 2ytnA20 SER 5 HB2 -0.00 -0.09 0.14 -0.04 3.95 3.96 2ytnA20 SER 5 HB3 -0.00 0.02 0.04 -0.04 3.93 3.94 2ytnA20 SER 6 H -0.00 0.00 0.17 -0.55 8.46 8.08 2ytnA20 SER 6 HA -0.00 0.05 0.35 -0.75 4.49 4.13 2ytnA20 SER 6 HB2 -0.00 0.04 0.03 -0.04 3.95 3.98 2ytnA20 SER 6 HB3 -0.00 -0.03 0.14 -0.04 3.93 4.00 2ytnA20 GLY 7 H -0.00 -0.01 -0.53 -0.55 8.43 7.34 2ytnA20 GLY 7 HA2 -0.00 0.09 0.17 -0.51 4.01 3.75 2ytnA20 GLY 7 HA3 -0.00 0.18 0.79 -0.51 4.01 4.46 2ytnA20 THR 8 H -0.01 0.27 0.14 -0.55 8.28 8.14 2ytnA20 THR 8 HA -0.01 0.13 0.77 -0.75 4.39 4.53 2ytnA20 THR 8 HB -0.01 0.06 -0.14 -0.04 4.32 4.19 2ytnA20 THR 8 HG23 -0.01 0.00 -0.05 -0.04 1.22 1.13 2ytnA20 GLY 9 H -0.01 0.09 0.00 -0.55 8.43 7.97 2ytnA20 GLY 9 HA2 -0.01 -0.00 0.31 -0.51 4.01 3.79 2ytnA20 GLY 9 HA3 -0.01 0.24 0.85 -0.51 4.01 4.58 2ytnA20 LYS 10 H -0.02 0.12 0.09 -0.55 8.42 8.06 2ytnA20 LYS 10 HA -0.03 0.09 0.60 -0.75 4.32 4.23 2ytnA20 LYS 10 HB2 -0.02 -0.05 0.10 -0.04 1.87 1.86 2ytnA20 LYS 10 HB3 -0.03 -0.00 0.15 -0.04 1.79 1.86 2ytnA20 LYS 10 HG2 -0.06 0.13 -0.22 -0.04 1.46 1.28 2ytnA20 LYS 10 HG3 -0.03 -0.00 0.00 -0.04 1.46 1.38 2ytnA20 LYS 10 HD2 -0.03 -0.03 -0.01 -0.04 1.69 1.58 2ytnA20 LYS 10 HD3 -0.04 0.03 -0.03 -0.04 1.68 1.60 2ytnA20 LYS 10 HE2 -0.02 -0.05 0.01 -0.04 2.99 2.89 2ytnA20 LYS 10 HE3 -0.02 -0.00 0.00 -0.04 2.99 2.93 2ytnA20 LYS 11 H -0.03 0.17 0.15 -0.55 8.42 8.15 2ytnA20 LYS 11 HA -0.04 0.12 0.43 -0.75 4.32 4.07 2ytnA20 LYS 11 HB2 -0.02 -0.02 -0.02 -0.04 1.87 1.77 2ytnA20 LYS 11 HB3 -0.01 -0.07 -0.13 -0.04 1.79 1.54 2ytnA20 LYS 11 HG2 -0.02 0.12 -0.06 -0.04 1.46 1.46 2ytnA20 LYS 11 HG3 -0.01 -0.00 -0.06 -0.04 1.46 1.35 2ytnA20 LYS 11 HD2 -0.01 -0.05 -0.09 -0.04 1.69 1.50 2ytnA20 LYS 11 HD3 -0.02 0.01 -0.09 -0.04 1.68 1.54 2ytnA20 LYS 11 HE2 -0.01 0.03 -0.06 -0.04 2.99 2.90 2ytnA20 LYS 11 HE3 -0.02 -0.02 -0.07 -0.04 2.99 2.84 2ytnA20 PRO 12 HA -0.42 0.10 0.43 -0.51 4.44 4.04 2ytnA20 PRO 12 HB2 -0.32 0.00 -0.04 -0.04 2.28 1.88 2ytnA20 PRO 12 HB3 -0.17 0.04 0.11 -0.04 2.02 1.96 2ytnA20 PRO 12 HG2 0.06 0.12 0.09 -0.04 2.03 2.27 2ytnA20 PRO 12 HG3 0.02 0.02 0.06 -0.04 2.03 2.08 2ytnA20 PRO 12 HD2 -0.02 0.03 0.10 -0.04 3.68 3.76 2ytnA20 PRO 12 HD3 -0.05 0.21 0.17 -0.04 3.65 3.95 2ytnA20 TYR 13 H 0.02 0.18 -0.07 -0.55 8.29 7.87 2ytnA20 TYR 13 HA 0.06 0.14 0.57 -0.75 4.56 4.58 2ytnA20 TYR 13 HB2 0.12 -0.05 0.03 -0.04 3.06 3.12 2ytnA20 TYR 13 HB3 0.06 0.01 0.03 -0.04 2.98 3.05 2ytnA20 TYR 13 HD2 0.04 0.06 -0.14 -0.04 7.15 7.06 2ytnA20 TYR 13 HE2 -0.00 0.01 0.02 -0.04 6.85 6.83 2ytnA20 LYS 14 H 0.13 0.24 0.05 -0.55 8.42 8.29 2ytnA20 LYS 14 HA 0.17 0.23 0.92 -0.75 4.32 4.89 2ytnA20 LYS 14 HB2 0.05 -0.00 -0.16 -0.04 1.87 1.72 2ytnA20 LYS 14 HB3 0.06 0.02 -0.05 -0.04 1.79 1.78 2ytnA20 LYS 14 HG2 0.07 -0.11 -0.33 -0.04 1.46 1.06 2ytnA20 LYS 14 HG3 0.03 0.07 -0.23 -0.04 1.46 1.29 2ytnA20 LYS 14 HD2 0.05 -0.00 -0.31 -0.04 1.69 1.38 2ytnA20 LYS 14 HD3 0.07 -0.21 -1.26 -0.04 1.68 0.25 2ytnA20 LYS 14 HE2 0.04 0.13 -0.30 -0.04 2.99 2.82 2ytnA20 LYS 14 HE3 0.03 0.03 -0.19 -0.04 2.99 2.82 2ytnA20 CYS 15 H 0.19 0.57 0.13 -0.55 8.50 8.84 2ytnA20 CYS 15 HA 0.15 0.15 0.74 -0.75 4.58 4.87 2ytnA20 CYS 15 HB2 0.41 0.23 0.20 -0.04 2.97 3.78 2ytnA20 CYS 15 HB3 0.27 -0.45 0.37 -0.04 2.97 3.13 2ytnA20 ASN 16 H 0.05 0.30 0.17 -0.55 8.53 8.51 2ytnA20 ASN 16 HA 0.03 0.13 0.30 -0.75 4.76 4.46 2ytnA20 ASN 16 HB2 0.02 0.02 0.08 -0.04 2.88 2.97 2ytnA20 ASN 16 HB3 -0.00 0.02 0.00 -0.04 2.79 2.76 2ytnA20 ASN 16 HD21 0.00 0.01 0.03 -0.04 7.03 7.03 2ytnA20 ASN 16 HD22 -0.01 0.05 0.26 -0.04 7.74 8.00 2ytnA20 GLU 17 H -0.03 -0.16 -0.69 -0.55 8.60 7.18 2ytnA20 GLU 17 HA -0.15 0.19 0.55 -0.75 4.29 4.13 2ytnA20 GLU 17 HB2 -0.76 -0.14 0.05 -0.04 2.09 1.19 2ytnA20 GLU 17 HB3 -1.18 0.10 -0.04 -0.04 1.99 0.84 2ytnA20 GLU 17 HG2 -0.20 -0.12 -0.03 -0.04 2.34 1.95 2ytnA20 GLU 17 HG3 -0.51 0.04 -0.00 -0.04 2.34 1.83 2ytnA20 CYS 18 H 0.12 -0.14 -0.03 -0.55 8.50 7.89 2ytnA20 CYS 18 HA 0.11 0.29 0.90 -0.75 4.58 5.12 2ytnA20 CYS 18 HB2 0.16 0.06 -0.04 -0.04 2.97 3.11 2ytnA20 CYS 18 HB3 0.39 0.05 -0.08 -0.04 2.97 3.29 2ytnA20 GLY 19 H 0.14 -0.16 0.25 -0.55 8.43 8.11 2ytnA20 GLY 19 HA2 0.05 0.07 0.24 -0.51 4.01 3.87 2ytnA20 GLY 19 HA3 0.04 0.25 0.94 -0.51 4.01 4.72 2ytnA20 LYS 20 H 0.12 -0.07 0.27 -0.55 8.42 8.20 2ytnA20 LYS 20 HA -0.11 0.25 0.96 -0.75 4.32 4.66 2ytnA20 LYS 20 HB2 -0.00 -0.10 0.13 -0.04 1.87 1.86 2ytnA20 LYS 20 HB3 -0.47 0.07 -0.05 -0.04 1.79 1.29 2ytnA20 LYS 20 HG2 -0.21 0.05 0.00 -0.04 1.46 1.27 2ytnA20 LYS 20 HG3 -0.06 0.06 -0.20 -0.04 1.46 1.22 2ytnA20 LYS 20 HD2 -0.01 -0.07 -0.04 -0.04 1.69 1.53 2ytnA20 LYS 20 HD3 -0.13 0.02 -0.04 -0.04 1.68 1.50 2ytnA20 LYS 20 HE2 -0.02 0.03 -0.05 -0.04 2.99 2.90 2ytnA20 LYS 20 HE3 0.02 0.02 -0.12 -0.04 2.99 2.87 2ytnA20 VAL 21 H -0.22 0.24 0.19 -0.55 8.24 7.90 2ytnA20 VAL 21 HA 0.12 0.29 1.11 -0.75 4.13 4.90 2ytnA20 VAL 21 HB -0.07 0.02 0.04 -0.04 2.12 2.07 2ytnA20 VAL 21 HG13 0.05 0.03 -0.16 -0.04 0.97 0.85 2ytnA20 VAL 21 HG23 0.01 -0.01 -0.20 -0.04 0.95 0.71 2ytnA20 PHE 22 H 0.37 0.63 0.30 -0.55 8.34 9.09 2ytnA20 PHE 22 HA 0.08 0.19 0.95 -0.75 4.62 5.08 2ytnA20 PHE 22 HB2 0.14 0.04 0.03 -0.04 3.15 3.31 2ytnA20 PHE 22 HB3 0.20 -0.07 0.07 -0.04 3.06 3.21 2ytnA20 PHE 22 HD2 0.06 0.04 -0.10 -0.04 7.28 7.25 2ytnA20 PHE 22 HE2 -0.09 0.05 -0.11 -0.04 7.38 7.19 2ytnA20 PHE 22 HZ -0.81 0.00 -0.08 -0.04 7.32 6.39 2ytnA20 THR 23 H 0.22 0.21 0.15 -0.55 8.28 8.31 2ytnA20 THR 23 HA 0.12 0.11 0.42 -0.75 4.39 4.28 2ytnA20 THR 23 HB 0.10 0.04 0.10 -0.04 4.32 4.51 2ytnA20 THR 23 HG23 0.06 0.02 0.04 -0.04 1.22 1.30 2ytnA20 GLN 24 H 0.26 0.04 -0.43 -0.55 8.47 7.79 2ytnA20 GLN 24 HA 0.07 0.24 0.88 -0.75 4.36 4.80 2ytnA20 GLN 24 HB2 -1.17 -0.04 0.04 -0.04 2.15 0.93 2ytnA20 GLN 24 HB3 -0.41 -0.06 0.02 -0.04 2.02 1.52 2ytnA20 GLN 24 HG2 -0.00 -0.05 -0.44 -0.04 2.40 1.86 2ytnA20 GLN 24 HG3 -0.18 0.04 -0.06 -0.04 2.39 2.14 2ytnA20 GLN 24 HE21 0.02 -0.01 -0.03 -0.04 6.97 6.90 2ytnA20 GLN 24 HE22 0.02 0.02 0.02 -0.04 7.69 7.71 2ytnA20 ASN 25 H -0.26 0.27 0.11 -0.55 8.53 8.10 2ytnA20 ASN 25 HA -0.68 0.10 0.38 -0.75 4.76 3.80 2ytnA20 ASN 25 HB2 -0.66 0.04 0.03 -0.04 2.88 2.25 2ytnA20 ASN 25 HB3 -2.23 0.13 0.11 -0.04 2.79 0.76 2ytnA20 ASN 25 HD21 -0.21 0.08 0.09 -0.04 7.03 6.96 2ytnA20 ASN 25 HD22 -0.10 0.05 0.07 -0.04 7.74 7.71 2ytnA20 SER 26 H -0.27 0.13 -0.13 -0.55 8.46 7.65 2ytnA20 SER 26 HA -0.14 0.07 0.32 -0.75 4.49 3.99 2ytnA20 SER 26 HB2 -0.12 0.05 0.08 -0.04 3.95 3.92 2ytnA20 SER 26 HB3 -0.21 -0.04 0.01 -0.04 3.93 3.65 2ytnA20 HIS 27 H -0.27 0.11 -0.54 -0.55 8.41 7.17 2ytnA20 HIS 27 HA -0.09 0.08 0.37 -0.75 4.63 4.23 2ytnA20 HIS 27 HB2 0.05 0.15 0.11 -0.04 3.26 3.53 2ytnA20 HIS 27 HB3 0.11 0.02 0.01 -0.04 3.20 3.31 2ytnA20 HIS 27 HD2 -0.00 0.02 -0.12 -0.04 6.97 6.82 2ytnA20 HIS 27 HE1 0.06 0.04 -0.02 -0.04 7.75 7.78 2ytnA20 LEU 28 H -0.28 0.33 -0.13 -0.55 8.37 7.74 2ytnA20 LEU 28 HA -1.28 0.05 0.43 -0.75 4.35 2.80 2ytnA20 LEU 28 HB2 -0.21 0.02 0.04 -0.04 1.64 1.46 2ytnA20 LEU 28 HB3 -0.20 0.10 0.22 -0.04 1.64 1.72 2ytnA20 LEU 28 HG -0.04 0.00 -0.35 -0.04 1.64 1.21 2ytnA20 LEU 28 HD13 0.23 -0.01 -0.10 -0.04 0.93 1.01 2ytnA20 LEU 28 HD23 0.09 -0.00 -0.16 -0.04 0.89 0.78 2ytnA20 ALA 29 H -0.19 0.55 0.06 -0.55 8.40 8.27 2ytnA20 ALA 29 HA -0.07 0.01 0.33 -0.75 4.34 3.85 2ytnA20 ALA 29 HB3 -0.09 0.02 0.03 -0.04 1.41 1.33 2ytnA20 ARG 30 H -0.09 0.43 -0.32 -0.55 8.46 7.93 2ytnA20 ARG 30 HA -0.04 0.02 0.38 -0.75 4.34 3.94 2ytnA20 ARG 30 HB2 -0.01 -0.04 0.06 -0.04 1.90 1.86 2ytnA20 ARG 30 HB3 -0.02 0.00 0.11 -0.04 1.80 1.84 2ytnA20 ARG 30 HG2 -0.03 0.09 0.20 -0.04 1.67 1.89 2ytnA20 ARG 30 HG3 -0.03 0.09 -0.02 -0.04 1.67 1.66 2ytnA20 ARG 30 HD2 0.02 -0.05 -0.01 -0.04 3.22 3.14 2ytnA20 ARG 30 HD3 0.02 -0.08 0.04 -0.04 3.22 3.16 2ytnA20 HIS 31 H -0.08 0.38 -0.30 -0.55 8.41 7.87 2ytnA20 HIS 31 HA -0.05 0.03 0.54 -0.75 4.63 4.41 2ytnA20 HIS 31 HB2 -0.07 -0.02 0.13 -0.04 3.26 3.27 2ytnA20 HIS 31 HB3 -0.41 0.13 0.32 -0.04 3.20 3.21 2ytnA20 HIS 31 HD2 0.06 0.02 0.02 -0.04 6.97 7.03 2ytnA20 HIS 31 HE1 0.38 -0.13 -0.04 -0.04 7.75 7.91 2ytnA20 ARG 32 H -0.05 0.72 0.01 -0.55 8.46 8.58 2ytnA20 ARG 32 HA -0.04 -0.07 0.31 -0.75 4.34 3.79 2ytnA20 ARG 32 HB2 -0.03 0.16 0.02 -0.04 1.90 2.02 2ytnA20 ARG 32 HB3 0.01 -0.07 0.09 -0.04 1.80 1.80 2ytnA20 ARG 32 HG2 0.07 -0.11 -0.06 -0.04 1.67 1.54 2ytnA20 ARG 32 HG3 -0.03 0.18 -0.13 -0.04 1.67 1.64 2ytnA20 ARG 32 HD2 0.02 -0.04 -0.02 -0.04 3.22 3.14 2ytnA20 ARG 32 HD3 -0.02 -0.08 -0.10 -0.04 3.22 2.99 2ytnA20 GLY 33 H -0.10 0.27 -1.13 -0.55 8.43 6.92 2ytnA20 GLY 33 HA2 -0.05 -0.01 0.40 -0.51 4.01 3.84 2ytnA20 GLY 33 HA3 -0.06 0.13 0.29 -0.51 4.01 3.86 2ytnA20 ILE 34 H -0.22 0.70 0.03 -0.55 8.25 8.21 2ytnA20 ILE 34 HA -0.10 0.04 0.34 -0.75 4.18 3.71 2ytnA20 ILE 34 HB -0.15 -0.01 0.08 -0.04 1.89 1.76 2ytnA20 ILE 34 HG12 -0.75 0.20 0.02 -0.04 1.49 0.92 2ytnA20 ILE 34 HG13 -0.79 0.01 -0.33 -0.04 1.21 0.06 2ytnA20 ILE 34 HG23 -0.05 -0.02 0.10 -0.04 0.93 0.91 2ytnA20 ILE 34 HD13 -0.15 -0.03 -0.09 -0.04 0.88 0.57 2ytnA20 HIS 35 H -0.15 0.29 -0.73 -0.55 8.41 7.27 2ytnA20 HIS 35 HA -0.04 0.11 0.58 -0.75 4.63 4.53 2ytnA20 HIS 35 HB2 -0.09 0.25 0.19 -0.04 3.26 3.57 2ytnA20 HIS 35 HB3 -0.04 -0.01 -0.02 -0.04 3.20 3.10 2ytnA20 HIS 35 HD2 -0.18 -0.04 -0.03 -0.04 6.97 6.68 2ytnA20 HIS 35 HE1 0.07 0.06 -0.23 -0.04 7.75 7.61 2ytnA20 THR 36 H 0.03 0.34 0.11 -0.55 8.28 8.20 2ytnA20 THR 36 HA 0.02 0.01 0.41 -0.75 4.39 4.07 2ytnA20 THR 36 HB -0.00 -0.04 0.10 -0.04 4.32 4.33 2ytnA20 THR 36 HG23 -0.00 -0.01 0.08 -0.04 1.22 1.25 2ytnA20 GLY 37 H -0.01 0.31 -0.48 -0.55 8.43 7.71 2ytnA20 GLY 37 HA2 -0.00 0.11 0.63 -0.51 4.01 4.23 2ytnA20 GLY 37 HA3 -0.01 -0.05 0.30 -0.51 4.01 3.74 2ytnA20 GLU 38 H 0.02 0.51 -0.59 -0.55 8.60 7.99 2ytnA20 GLU 38 HA 0.01 0.09 0.90 -0.75 4.29 4.53 2ytnA20 GLU 38 HB2 0.05 0.14 0.17 -0.04 2.09 2.40 2ytnA20 GLU 38 HB3 0.05 -0.11 -0.01 -0.04 1.99 1.87 2ytnA20 GLU 38 HG2 -0.01 0.11 -0.20 -0.04 2.34 2.19 2ytnA20 GLU 38 HG3 -0.02 -0.02 0.02 -0.04 2.34 2.28 2ytnA20 LYS 39 H 0.01 0.25 0.16 -0.55 8.42 8.29 2ytnA20 LYS 39 HA 0.02 0.11 0.48 -0.75 4.32 4.18 2ytnA20 LYS 39 HB2 0.01 -0.06 0.16 -0.04 1.87 1.93 2ytnA20 LYS 39 HB3 0.01 0.29 -0.19 -0.04 1.79 1.86 2ytnA20 LYS 39 HG2 0.01 -0.13 -0.17 -0.04 1.46 1.12 2ytnA20 LYS 39 HG3 0.01 0.04 -0.04 -0.04 1.46 1.42 2ytnA20 LYS 39 HD2 0.01 0.11 -0.30 -0.04 1.69 1.47 2ytnA20 LYS 39 HD3 0.01 -0.03 -0.10 -0.04 1.68 1.51 2ytnA20 LYS 39 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.89 2ytnA20 LYS 39 HE3 0.00 0.02 -0.04 -0.04 2.99 2.93 2ytnA20 PRO 40 HA 0.01 0.12 0.42 -0.51 4.44 4.48 2ytnA20 PRO 40 HB2 0.01 0.03 0.03 -0.04 2.28 2.32 2ytnA20 PRO 40 HB3 0.01 0.04 0.12 -0.04 2.02 2.15 2ytnA20 PRO 40 HG2 0.01 -0.06 0.04 -0.04 2.03 1.98 2ytnA20 PRO 40 HG3 0.01 0.06 0.08 -0.04 2.03 2.14 2ytnA20 PRO 40 HD2 0.01 0.12 0.25 -0.04 3.68 4.02 2ytnA20 PRO 40 HD3 0.02 0.17 0.17 -0.04 3.65 3.96 2ytnA20 SER 41 H 0.01 -0.01 -0.66 -0.55 8.46 7.24 2ytnA20 SER 41 HA 0.00 0.04 0.26 -0.75 4.49 4.04 2ytnA20 SER 41 HB2 0.00 0.01 -0.10 -0.04 3.95 3.82 2ytnA20 SER 41 HB3 0.00 0.19 0.06 -0.04 3.93 4.14 2ytnA20 GLY 42 H 0.00 -0.06 -0.10 -0.55 8.43 7.73 2ytnA20 GLY 42 HA2 0.00 0.10 0.31 -0.51 4.01 3.91 2ytnA20 GLY 42 HA3 0.00 -0.09 0.31 -0.51 4.01 3.72 2ytnA20 PRO 43 HA 0.00 0.14 0.39 -0.51 4.44 4.46 2ytnA20 PRO 43 HB2 0.00 0.02 -0.02 -0.04 2.28 2.24 2ytnA20 PRO 43 HB3 0.00 0.05 0.11 -0.04 2.02 2.14 2ytnA20 PRO 43 HG2 0.00 -0.02 0.07 -0.04 2.03 2.04 2ytnA20 PRO 43 HG3 0.00 0.05 0.08 -0.04 2.03 2.12 2ytnA20 PRO 43 HD2 0.00 0.02 0.23 -0.04 3.68 3.89 2ytnA20 PRO 43 HD3 0.00 0.21 0.19 -0.04 3.65 4.02 2ytnA20 SER 44 H 0.00 0.03 -0.22 -0.55 8.46 7.73 2ytnA20 SER 44 HA 0.00 0.06 0.40 -0.75 4.49 4.20 2ytnA20 SER 44 HB2 0.00 -0.02 0.08 -0.04 3.95 3.98 2ytnA20 SER 44 HB3 0.00 -0.05 0.06 -0.04 3.93 3.90 2ytnA20 SER 45 H 0.00 0.10 -0.15 -0.55 8.46 7.87 2ytnA20 SER 45 HA 0.00 0.18 0.70 -0.75 4.49 4.62 2ytnA20 SER 45 HB2 0.00 0.06 -0.13 -0.04 3.95 3.84 2ytnA20 SER 45 HB3 0.00 -0.04 -0.06 -0.04 3.93 3.79 2ytnA20 GLY 46 H 0.00 0.11 0.01 -0.55 8.43 8.00 2ytnA20 GLY 46 HA2 0.00 0.04 0.13 -0.51 4.01 3.66 2ytnA20 GLY 46 HA3 0.00 0.23 0.32 -0.51 4.01 4.06