============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 13 0.840 -4.070 -0.000 -1.318 -99.200 -91.000 PHE 22 1.000 2.827 -3.489 3.085 -99.200 -91.000 HIS 27 0.900 -1.473 0.931 7.399 -99.200 -91.000 HIS 31 0.900 7.645 -2.891 2.541 -99.200 -91.000 TRP 32 1.040 7.103 0.621 -2.512 -99.200 -91.000 TRP6 32 1.020 8.337 0.534 -4.521 -99.200 -91.000 HIS 35 0.900 11.747 -2.906 -0.320 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ytkA15 GLY 1 HA2 -0.00 -0.03 0.11 -0.51 4.01 3.58 2ytkA15 GLY 1 HA3 -0.00 -0.02 0.20 -0.51 4.01 3.67 2ytkA15 SER 2 H -0.00 0.26 0.02 -0.55 8.46 8.19 2ytkA15 SER 2 HA -0.00 0.11 0.85 -0.75 4.49 4.70 2ytkA15 SER 2 HB2 -0.00 0.04 -0.14 -0.04 3.95 3.81 2ytkA15 SER 2 HB3 -0.00 -0.01 0.12 -0.04 3.93 3.99 2ytkA15 SER 3 H -0.00 0.24 -0.01 -0.55 8.46 8.15 2ytkA15 SER 3 HA -0.00 0.04 0.54 -0.75 4.49 4.32 2ytkA15 SER 3 HB2 -0.00 0.02 0.02 -0.04 3.95 3.96 2ytkA15 SER 3 HB3 -0.00 0.09 -0.30 -0.04 3.93 3.68 2ytkA15 GLY 4 H -0.00 0.16 0.04 -0.55 8.43 8.08 2ytkA15 GLY 4 HA2 -0.00 0.11 0.39 -0.51 4.01 4.00 2ytkA15 GLY 4 HA3 -0.00 0.05 0.33 -0.51 4.01 3.88 2ytkA15 SER 5 H -0.00 0.07 0.07 -0.55 8.46 8.05 2ytkA15 SER 5 HA -0.00 0.01 0.38 -0.75 4.49 4.12 2ytkA15 SER 5 HB2 -0.00 0.02 0.08 -0.04 3.95 4.01 2ytkA15 SER 5 HB3 -0.01 -0.05 -0.01 -0.04 3.93 3.82 2ytkA15 SER 6 H -0.00 0.08 0.20 -0.55 8.46 8.20 2ytkA15 SER 6 HA -0.00 0.11 0.40 -0.75 4.49 4.24 2ytkA15 SER 6 HB2 -0.00 0.02 0.17 -0.04 3.95 4.09 2ytkA15 SER 6 HB3 -0.00 -0.08 0.12 -0.04 3.93 3.92 2ytkA15 GLY 7 H -0.01 -0.03 -0.24 -0.55 8.43 7.61 2ytkA15 GLY 7 HA2 -0.01 -0.02 0.23 -0.51 4.01 3.70 2ytkA15 GLY 7 HA3 -0.01 0.27 0.84 -0.51 4.01 4.60 2ytkA15 SER 8 H -0.01 0.20 -0.01 -0.55 8.46 8.09 2ytkA15 SER 8 HA -0.01 0.23 0.86 -0.75 4.49 4.82 2ytkA15 SER 8 HB2 -0.01 -0.01 0.10 -0.04 3.95 4.00 2ytkA15 SER 8 HB3 -0.01 0.04 0.22 -0.04 3.93 4.15 2ytkA15 GLY 9 H -0.01 0.11 -0.42 -0.55 8.43 7.55 2ytkA15 GLY 9 HA2 -0.02 0.02 0.19 -0.51 4.01 3.69 2ytkA15 GLY 9 HA3 -0.03 0.17 0.63 -0.51 4.01 4.28 2ytkA15 GLU 10 H -0.02 0.15 -0.05 -0.55 8.60 8.14 2ytkA15 GLU 10 HA -0.01 0.24 0.90 -0.75 4.29 4.68 2ytkA15 GLU 10 HB2 -0.01 -0.09 -0.08 -0.04 2.09 1.87 2ytkA15 GLU 10 HB3 -0.01 0.03 0.20 -0.04 1.99 2.17 2ytkA15 GLU 10 HG2 0.00 0.02 -0.09 -0.04 2.34 2.23 2ytkA15 GLU 10 HG3 -0.00 0.03 0.00 -0.04 2.34 2.33 2ytkA15 LYS 11 H 0.00 0.25 -0.02 -0.55 8.42 8.09 2ytkA15 LYS 11 HA -0.02 0.24 0.97 -0.75 4.32 4.75 2ytkA15 LYS 11 HB2 0.02 0.16 0.11 -0.04 1.87 2.12 2ytkA15 LYS 11 HB3 -0.07 -0.06 0.19 -0.04 1.79 1.81 2ytkA15 LYS 11 HG2 -0.06 -0.06 0.03 -0.04 1.46 1.33 2ytkA15 LYS 11 HG3 -0.05 0.09 -0.12 -0.04 1.46 1.34 2ytkA15 LYS 11 HD2 -0.02 -0.03 -0.24 -0.04 1.69 1.36 2ytkA15 LYS 11 HD3 -0.01 -0.16 -0.42 -0.04 1.68 1.05 2ytkA15 LYS 11 HE2 0.00 0.08 -0.39 -0.04 2.99 2.64 2ytkA15 LYS 11 HE3 0.01 -0.09 -0.50 -0.04 2.99 2.37 2ytkA15 PRO 12 HA 0.10 0.11 0.39 -0.51 4.44 4.54 2ytkA15 PRO 12 HB2 0.20 0.01 0.04 -0.04 2.28 2.49 2ytkA15 PRO 12 HB3 0.08 0.04 0.11 -0.04 2.02 2.21 2ytkA15 PRO 12 HG2 0.04 0.02 0.04 -0.04 2.03 2.09 2ytkA15 PRO 12 HG3 0.02 0.05 0.09 -0.04 2.03 2.14 2ytkA15 PRO 12 HD2 -0.12 0.11 0.27 -0.04 3.68 3.90 2ytkA15 PRO 12 HD3 -0.02 0.19 0.20 -0.04 3.65 3.98 2ytkA15 TYR 13 H 0.22 0.09 -0.48 -0.55 8.29 7.57 2ytkA15 TYR 13 HA 0.10 0.12 0.60 -0.75 4.56 4.62 2ytkA15 TYR 13 HB2 0.12 0.17 -0.06 -0.04 3.06 3.26 2ytkA15 TYR 13 HB3 0.16 -0.08 -0.14 -0.04 2.98 2.87 2ytkA15 TYR 13 HD2 0.03 -0.10 -0.64 -0.04 7.15 6.40 2ytkA15 TYR 13 HE2 -0.01 -0.17 0.02 -0.04 6.85 6.65 2ytkA15 LYS 14 H 0.19 0.35 0.15 -0.55 8.42 8.56 2ytkA15 LYS 14 HA 0.21 0.24 1.03 -0.75 4.32 5.05 2ytkA15 LYS 14 HB2 0.09 0.04 -0.10 -0.04 1.87 1.86 2ytkA15 LYS 14 HB3 0.12 -0.01 -0.01 -0.04 1.79 1.84 2ytkA15 LYS 14 HG2 0.09 0.15 -0.08 -0.04 1.46 1.58 2ytkA15 LYS 14 HG3 0.05 0.20 -0.00 -0.04 1.46 1.67 2ytkA15 LYS 14 HD2 0.03 -0.01 -0.05 -0.04 1.69 1.62 2ytkA15 LYS 14 HD3 0.05 -0.04 -0.05 -0.04 1.68 1.60 2ytkA15 LYS 14 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 2ytkA15 LYS 14 HE3 0.02 -0.03 0.02 -0.04 2.99 2.97 2ytkA15 CYS 15 H 0.18 0.66 0.23 -0.55 8.50 9.02 2ytkA15 CYS 15 HA 0.46 0.16 0.67 -0.75 4.58 5.12 2ytkA15 CYS 15 HB2 0.33 0.13 0.04 -0.04 2.97 3.43 2ytkA15 CYS 15 HB3 0.11 -0.34 0.25 -0.04 2.97 2.96 2ytkA15 ASN 16 H 0.32 0.19 0.10 -0.55 8.53 8.59 2ytkA15 ASN 16 HA 0.06 0.26 0.82 -0.75 4.76 5.15 2ytkA15 ASN 16 HB2 0.28 0.04 -0.01 -0.04 2.88 3.15 2ytkA15 ASN 16 HB3 0.41 0.01 0.13 -0.04 2.79 3.30 2ytkA15 ASN 16 HD21 0.17 -0.01 0.04 -0.04 7.03 7.18 2ytkA15 ASN 16 HD22 0.09 0.01 0.02 -0.04 7.74 7.82 2ytkA15 GLU 17 H -0.24 -0.23 -0.25 -0.55 8.60 7.34 2ytkA15 GLU 17 HA -0.32 0.29 0.86 -0.75 4.29 4.36 2ytkA15 GLU 17 HB2 -1.22 -0.15 -0.01 -0.04 2.09 0.68 2ytkA15 GLU 17 HB3 -1.35 0.08 -0.06 -0.04 1.99 0.62 2ytkA15 GLU 17 HG2 -0.73 0.07 -0.24 -0.04 2.34 1.40 2ytkA15 GLU 17 HG3 -1.21 -0.00 -0.07 -0.04 2.34 1.02 2ytkA15 CYS 18 H -0.15 -0.34 0.07 -0.55 8.50 7.53 2ytkA15 CYS 18 HA -0.06 0.30 0.86 -0.75 4.58 4.92 2ytkA15 CYS 18 HB2 0.08 0.08 -0.01 -0.04 2.97 3.07 2ytkA15 CYS 18 HB3 0.12 0.09 -0.14 -0.04 2.97 3.00 2ytkA15 GLY 19 H 0.01 -0.29 0.15 -0.55 8.43 7.76 2ytkA15 GLY 19 HA2 0.01 0.19 0.33 -0.51 4.01 4.02 2ytkA15 GLY 19 HA3 -0.01 0.27 0.94 -0.51 4.01 4.70 2ytkA15 LYS 20 H 0.01 -0.23 0.18 -0.55 8.42 7.82 2ytkA15 LYS 20 HA -0.21 0.19 0.56 -0.75 4.32 4.10 2ytkA15 LYS 20 HB2 -0.20 -0.05 0.09 -0.04 1.87 1.67 2ytkA15 LYS 20 HB3 -0.29 -0.03 -0.02 -0.04 1.79 1.41 2ytkA15 LYS 20 HG2 -0.48 0.02 -0.00 -0.04 1.46 0.96 2ytkA15 LYS 20 HG3 -0.68 -0.04 0.16 -0.04 1.46 0.86 2ytkA15 LYS 20 HD2 -0.12 0.01 -0.02 -0.04 1.69 1.52 2ytkA15 LYS 20 HD3 -0.03 -0.00 -0.01 -0.04 1.68 1.60 2ytkA15 LYS 20 HE2 -0.08 0.00 0.03 -0.04 2.99 2.90 2ytkA15 LYS 20 HE3 -0.17 0.02 0.05 -0.04 2.99 2.85 2ytkA15 VAL 21 H -0.61 0.20 0.22 -0.55 8.24 7.50 2ytkA15 VAL 21 HA -0.14 0.26 1.02 -0.75 4.13 4.51 2ytkA15 VAL 21 HB -0.20 -0.03 0.07 -0.04 2.12 1.93 2ytkA15 VAL 21 HG13 -0.03 0.04 -0.09 -0.04 0.97 0.85 2ytkA15 VAL 21 HG23 -0.07 0.02 -0.20 -0.04 0.95 0.66 2ytkA15 PHE 22 H 0.17 0.64 0.25 -0.55 8.34 8.85 2ytkA15 PHE 22 HA 0.06 0.14 0.67 -0.75 4.62 4.74 2ytkA15 PHE 22 HB2 0.16 0.04 -0.19 -0.04 3.15 3.11 2ytkA15 PHE 22 HB3 0.17 -0.12 0.05 -0.04 3.06 3.11 2ytkA15 PHE 22 HD2 0.09 0.09 -0.19 -0.04 7.28 7.24 2ytkA15 PHE 22 HE2 -0.07 -0.01 -0.17 -0.04 7.38 7.08 2ytkA15 PHE 22 HZ -1.16 -0.04 -0.08 -0.04 7.32 6.00 2ytkA15 THR 23 H 0.24 0.06 0.13 -0.55 8.28 8.16 2ytkA15 THR 23 HA -0.06 0.21 0.87 -0.75 4.39 4.65 2ytkA15 THR 23 HB -0.02 -0.09 0.14 -0.04 4.32 4.32 2ytkA15 THR 23 HG23 -0.07 0.01 -0.04 -0.04 1.22 1.08 2ytkA15 GLN 24 H -0.26 0.04 0.16 -0.55 8.47 7.86 2ytkA15 GLN 24 HA -0.13 0.22 0.72 -0.75 4.36 4.42 2ytkA15 GLN 24 HB2 -1.43 0.01 0.15 -0.04 2.15 0.84 2ytkA15 GLN 24 HB3 -0.37 -0.11 0.02 -0.04 2.02 1.52 2ytkA15 GLN 24 HG2 -0.16 0.06 0.03 -0.04 2.40 2.29 2ytkA15 GLN 24 HG3 -0.11 0.03 0.06 -0.04 2.39 2.33 2ytkA15 GLN 24 HE21 -0.10 0.06 -0.11 -0.04 6.97 6.77 2ytkA15 GLN 24 HE22 -0.10 0.02 -0.03 -0.04 7.69 7.55 2ytkA15 ASN 25 H 0.26 0.24 0.17 -0.55 8.53 8.65 2ytkA15 ASN 25 HA 0.07 0.13 0.34 -0.75 4.76 4.55 2ytkA15 ASN 25 HB2 -0.00 0.11 0.12 -0.04 2.88 3.07 2ytkA15 ASN 25 HB3 0.07 -0.03 0.17 -0.04 2.79 2.96 2ytkA15 ASN 25 HD21 -0.04 0.02 -0.00 -0.04 7.03 6.97 2ytkA15 ASN 25 HD22 -0.09 0.05 -0.04 -0.04 7.74 7.62 2ytkA15 SER 26 H 0.02 0.13 -0.09 -0.55 8.46 7.97 2ytkA15 SER 26 HA 0.03 0.10 0.29 -0.75 4.49 4.15 2ytkA15 SER 26 HB2 0.06 0.05 0.08 -0.04 3.95 4.10 2ytkA15 SER 26 HB3 0.15 -0.06 0.03 -0.04 3.93 4.01 2ytkA15 HIS 27 H 0.11 0.05 -0.47 -0.55 8.41 7.55 2ytkA15 HIS 27 HA -0.03 0.08 0.35 -0.75 4.63 4.28 2ytkA15 HIS 27 HB2 0.09 0.11 0.05 -0.04 3.26 3.47 2ytkA15 HIS 27 HB3 0.11 0.05 0.07 -0.04 3.20 3.38 2ytkA15 HIS 27 HD2 0.12 -0.02 0.09 -0.04 6.97 7.12 2ytkA15 HIS 27 HE1 0.04 0.05 0.00 -0.04 7.75 7.80 2ytkA15 LEU 28 H -0.06 0.36 -0.34 -0.55 8.37 7.79 2ytkA15 LEU 28 HA -1.14 0.08 0.53 -0.75 4.35 3.07 2ytkA15 LEU 28 HB2 -0.06 0.02 -0.13 -0.04 1.64 1.43 2ytkA15 LEU 28 HB3 -0.05 0.06 0.15 -0.04 1.64 1.76 2ytkA15 LEU 28 HG 0.07 0.01 -0.38 -0.04 1.64 1.30 2ytkA15 LEU 28 HD13 0.38 0.00 -0.32 -0.04 0.93 0.96 2ytkA15 LEU 28 HD23 0.01 0.04 -0.16 -0.04 0.89 0.74 2ytkA15 THR 29 H -0.06 0.61 0.12 -0.55 8.28 8.40 2ytkA15 THR 29 HA -0.07 0.01 0.30 -0.75 4.39 3.88 2ytkA15 THR 29 HB -0.11 -0.03 0.04 -0.04 4.32 4.17 2ytkA15 THR 29 HG23 -0.02 0.02 -0.09 -0.04 1.22 1.08 2ytkA15 ASN 30 H -0.01 0.31 -0.78 -0.55 8.53 7.51 2ytkA15 ASN 30 HA 0.03 0.08 0.53 -0.75 4.76 4.64 2ytkA15 ASN 30 HB2 0.01 0.18 0.08 -0.04 2.88 3.12 2ytkA15 ASN 30 HB3 0.02 -0.05 -0.04 -0.04 2.79 2.68 2ytkA15 ASN 30 HD21 0.05 0.14 -0.17 -0.04 7.03 7.01 2ytkA15 ASN 30 HD22 0.03 -0.10 -0.05 -0.04 7.74 7.58 2ytkA15 HIS 31 H 0.01 0.35 -0.15 -0.55 8.41 8.07 2ytkA15 HIS 31 HA -0.03 0.02 0.44 -0.75 4.63 4.31 2ytkA15 HIS 31 HB2 -0.17 0.06 0.18 -0.04 3.26 3.30 2ytkA15 HIS 31 HB3 -0.27 0.13 0.25 -0.04 3.20 3.28 2ytkA15 HIS 31 HD2 0.03 -0.03 -0.17 -0.04 6.97 6.76 2ytkA15 HIS 31 HE1 -0.01 0.04 -0.05 -0.04 7.75 7.69 2ytkA15 TRP 32 H 0.39 0.44 -0.27 -0.55 7.97 7.98 2ytkA15 TRP 32 HA 0.03 -0.04 0.26 -0.75 4.62 4.11 2ytkA15 TRP 32 HB2 -0.00 0.23 0.00 -0.04 3.23 3.42 2ytkA15 TRP 32 HB3 0.02 0.01 -0.02 -0.04 3.23 3.19 2ytkA15 TRP 32 HD1 0.10 0.12 -0.15 -0.04 7.22 7.24 2ytkA15 TRP 32 HE1 0.10 -0.01 -0.01 -0.04 10.20 10.24 2ytkA15 TRP 32 HE3 0.04 0.03 -0.03 -0.04 7.59 7.59 2ytkA15 TRP 32 HZ2 0.03 -0.06 0.01 -0.04 7.44 7.38 2ytkA15 TRP 32 HZ3 0.00 0.05 -0.04 -0.04 7.13 7.09 2ytkA15 TRP 32 HH2 -0.00 0.09 -0.05 -0.04 7.19 7.18 2ytkA15 ARG 33 H 0.05 0.37 -1.04 -0.55 8.46 7.27 2ytkA15 ARG 33 HA 0.05 0.04 0.40 -0.75 4.34 4.08 2ytkA15 ARG 33 HB2 -0.03 0.15 0.20 -0.04 1.90 2.18 2ytkA15 ARG 33 HB3 -0.01 -0.03 0.00 -0.04 1.80 1.71 2ytkA15 ARG 33 HG2 0.03 -0.05 0.08 -0.04 1.67 1.68 2ytkA15 ARG 33 HG3 0.03 0.09 0.18 -0.04 1.67 1.93 2ytkA15 ARG 33 HD2 0.01 -0.08 0.06 -0.04 3.22 3.17 2ytkA15 ARG 33 HD3 0.00 -0.00 0.05 -0.04 3.22 3.23 2ytkA15 ILE 34 H -0.22 0.38 -0.01 -0.55 8.25 7.85 2ytkA15 ILE 34 HA -0.11 0.07 0.31 -0.75 4.18 3.69 2ytkA15 ILE 34 HB -0.20 -0.03 0.10 -0.04 1.89 1.72 2ytkA15 ILE 34 HG12 -0.73 0.20 0.09 -0.04 1.49 1.01 2ytkA15 ILE 34 HG13 -1.07 0.01 -0.33 -0.04 1.21 -0.23 2ytkA15 ILE 34 HG23 -0.12 0.00 0.07 -0.04 0.93 0.84 2ytkA15 ILE 34 HD13 -0.35 -0.04 -0.06 -0.04 0.88 0.39 2ytkA15 HIS 35 H -0.17 0.20 -1.13 -0.55 8.41 6.77 2ytkA15 HIS 35 HA -0.11 0.11 0.74 -0.75 4.63 4.61 2ytkA15 HIS 35 HB2 -0.23 0.17 0.11 -0.04 3.26 3.28 2ytkA15 HIS 35 HB3 -0.23 -0.05 -0.02 -0.04 3.20 2.85 2ytkA15 HIS 35 HD2 -0.80 -0.07 -0.12 -0.04 6.97 5.94 2ytkA15 HIS 35 HE1 -0.08 0.03 -0.14 -0.04 7.75 7.51 2ytkA15 THR 36 H 0.09 0.47 0.11 -0.55 8.28 8.41 2ytkA15 THR 36 HA 0.10 0.01 0.65 -0.75 4.39 4.39 2ytkA15 THR 36 HB 0.09 -0.05 0.11 -0.04 4.32 4.42 2ytkA15 THR 36 HG23 0.25 -0.01 -0.02 -0.04 1.22 1.40 2ytkA15 GLY 37 H 0.04 0.28 -0.04 -0.55 8.43 8.16 2ytkA15 GLY 37 HA2 0.02 -0.05 0.28 -0.51 4.01 3.75 2ytkA15 GLY 37 HA3 0.01 0.18 0.64 -0.51 4.01 4.33 2ytkA15 GLU 38 H 0.02 0.07 0.09 -0.55 8.60 8.23 2ytkA15 GLU 38 HA 0.01 -0.02 0.36 -0.75 4.29 3.89 2ytkA15 GLU 38 HB2 0.01 -0.03 0.17 -0.04 2.09 2.20 2ytkA15 GLU 38 HB3 0.01 0.17 -0.05 -0.04 1.99 2.07 2ytkA15 GLU 38 HG2 0.01 -0.01 0.04 -0.04 2.34 2.34 2ytkA15 GLU 38 HG3 0.02 -0.07 0.10 -0.04 2.34 2.35 2ytkA15 LYS 39 H 0.00 0.12 0.32 -0.55 8.42 8.31 2ytkA15 LYS 39 HA 0.00 0.03 0.45 -0.75 4.32 4.05 2ytkA15 LYS 39 HB2 -0.01 -0.00 0.12 -0.04 1.87 1.94 2ytkA15 LYS 39 HB3 -0.00 -0.02 0.23 -0.04 1.79 1.95 2ytkA15 LYS 39 HG2 -0.00 0.00 -0.25 -0.04 1.46 1.17 2ytkA15 LYS 39 HG3 -0.00 -0.04 -0.10 -0.04 1.46 1.28 2ytkA15 LYS 39 HD2 -0.01 0.02 0.02 -0.04 1.69 1.69 2ytkA15 LYS 39 HD3 -0.01 -0.03 0.01 -0.04 1.68 1.61 2ytkA15 LYS 39 HE2 -0.00 -0.03 -0.04 -0.04 2.99 2.87 2ytkA15 LYS 39 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.93 2ytkA15 PRO 40 HA 0.00 0.08 0.37 -0.51 4.44 4.38 2ytkA15 PRO 40 HB2 0.00 -0.15 0.13 -0.04 2.28 2.22 2ytkA15 PRO 40 HB3 0.00 0.03 0.11 -0.04 2.02 2.12 2ytkA15 PRO 40 HG2 0.00 0.02 -0.11 -0.04 2.03 1.90 2ytkA15 PRO 40 HG3 0.00 0.04 0.04 -0.04 2.03 2.07 2ytkA15 PRO 40 HD2 0.00 -0.03 0.14 -0.04 3.68 3.75 2ytkA15 PRO 40 HD3 -0.00 0.12 0.16 -0.04 3.65 3.89 2ytkA15 SER 41 H 0.00 0.04 0.11 -0.55 8.46 8.07 2ytkA15 SER 41 HA 0.00 0.12 0.45 -0.75 4.49 4.30 2ytkA15 SER 41 HB2 0.00 -0.06 0.18 -0.04 3.95 4.03 2ytkA15 SER 41 HB3 0.00 0.05 0.05 -0.04 3.93 3.99 2ytkA15 GLY 42 H 0.00 -0.04 -0.03 -0.55 8.43 7.81 2ytkA15 GLY 42 HA2 0.00 -0.02 0.25 -0.51 4.01 3.74 2ytkA15 GLY 42 HA3 0.00 0.26 0.84 -0.51 4.01 4.61 2ytkA15 PRO 43 HA -0.00 0.07 0.40 -0.51 4.44 4.40 2ytkA15 PRO 43 HB2 -0.00 -0.04 0.08 -0.04 2.28 2.27 2ytkA15 PRO 43 HB3 -0.00 0.03 0.11 -0.04 2.02 2.12 2ytkA15 PRO 43 HG2 -0.00 0.06 -0.07 -0.04 2.03 1.98 2ytkA15 PRO 43 HG3 -0.00 0.06 0.04 -0.04 2.03 2.08 2ytkA15 PRO 43 HD2 0.00 0.16 0.17 -0.04 3.68 3.98 2ytkA15 PRO 43 HD3 0.00 0.10 0.14 -0.04 3.65 3.85 2ytkA15 SER 44 H -0.00 0.13 0.08 -0.55 8.46 8.12 2ytkA15 SER 44 HA 0.00 0.20 0.80 -0.75 4.49 4.74 2ytkA15 SER 44 HB2 -0.00 0.00 0.08 -0.04 3.95 3.99 2ytkA15 SER 44 HB3 -0.00 -0.01 0.24 -0.04 3.93 4.12 2ytkA15 SER 45 H 0.00 0.42 -0.07 -0.55 8.46 8.27 2ytkA15 SER 45 HA 0.00 0.02 0.45 -0.75 4.49 4.21 2ytkA15 SER 45 HB2 0.00 -0.01 0.04 -0.04 3.95 3.94 2ytkA15 SER 45 HB3 0.00 0.12 -0.33 -0.04 3.93 3.67 2ytkA15 GLY 46 H 0.00 0.15 0.03 -0.55 8.43 8.07 2ytkA15 GLY 46 HA2 0.00 0.04 0.20 -0.51 4.01 3.74 2ytkA15 GLY 46 HA3 0.00 0.17 0.32 -0.51 4.01 3.99