============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 14 1.000 38.683 10.908 24.928 -99.200 -91.000 HIS 16 0.900 44.992 2.016 22.822 -99.200 -91.000 TYR 30 0.840 38.701 19.247 28.556 -99.200 -91.000 TYR 45 0.840 31.816 29.861 29.138 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lpkA1 ARG 1 HA 0.00 -0.18 0.07 -0.75 4.34 3.48 1lpkA1 ARG 1 HB2 0.00 -0.00 0.05 -0.04 1.90 1.91 1lpkA1 ARG 1 HB3 0.00 -0.01 -0.17 -0.04 1.80 1.58 1lpkA1 ARG 1 HG2 0.00 0.17 -0.10 -0.04 1.67 1.70 1lpkA1 ARG 1 HG3 0.00 -0.04 0.00 -0.04 1.67 1.59 1lpkA1 ARG 1 HD2 0.00 -0.02 0.02 -0.04 3.22 3.18 1lpkA1 ARG 1 HD3 0.00 0.02 0.08 -0.04 3.22 3.28 1lpkA1 LYS 1 H -0.00 -0.06 -0.07 -0.55 8.42 7.74 1lpkA1 LYS 1 HA -0.00 0.33 0.98 -0.75 4.32 4.86 1lpkA1 LYS 1 HB2 -0.00 0.10 -0.02 -0.04 1.87 1.91 1lpkA1 LYS 1 HB3 -0.01 -0.18 0.18 -0.04 1.79 1.74 1lpkA1 LYS 1 HG2 -0.01 -0.14 0.04 -0.04 1.46 1.31 1lpkA1 LYS 1 HG3 -0.01 0.09 -0.06 -0.04 1.46 1.44 1lpkA1 LYS 1 HD2 -0.01 0.07 -0.01 -0.04 1.69 1.70 1lpkA1 LYS 1 HD3 -0.01 0.01 0.00 -0.04 1.68 1.64 1lpkA1 LYS 1 HE2 -0.01 -0.06 0.02 -0.04 2.99 2.90 1lpkA1 LYS 1 HE3 -0.01 -0.00 0.00 -0.04 2.99 2.94 1lpkA1 LEU 1 H -0.01 0.07 0.07 -0.55 8.37 7.95 1lpkA1 LEU 1 HA -0.01 0.27 0.59 -0.75 4.35 4.44 1lpkA1 LEU 1 HB2 -0.02 -0.15 0.17 -0.04 1.64 1.60 1lpkA1 LEU 1 HB3 -0.02 0.10 0.00 -0.04 1.64 1.68 1lpkA1 LEU 1 HG -0.02 -0.03 0.05 -0.04 1.64 1.61 1lpkA1 LEU 1 HD13 -0.04 0.05 0.02 -0.04 0.93 0.92 1lpkA1 LEU 1 HD23 -0.02 0.03 0.01 -0.04 0.89 0.87 1lpkA1 CYS 1 H -0.01 0.14 -0.00 -0.55 8.50 8.07 1lpkA1 CYS 1 HA 0.01 0.14 -0.00 -0.75 4.58 3.97 1lpkA1 CYS 1 HB2 0.01 -0.04 -0.06 -0.04 2.97 2.85 1lpkA1 CYS 1 HB3 0.03 0.10 -0.08 -0.04 2.97 2.97 1lpkA1 SER 2 H 0.00 -0.09 -0.74 -0.55 8.46 7.08 1lpkA1 SER 2 HA 0.01 0.15 0.44 -0.75 4.49 4.33 1lpkA1 SER 2 HB2 0.00 -0.18 -0.09 -0.04 3.95 3.64 1lpkA1 SER 2 HB3 0.00 0.10 0.05 -0.04 3.93 4.04 1lpkA1 LEU 3 H 0.00 0.60 -0.51 -0.55 8.37 7.91 1lpkA1 LEU 3 HA 0.00 0.11 0.72 -0.75 4.35 4.42 1lpkA1 LEU 3 HB2 -0.00 0.01 -0.26 -0.04 1.64 1.35 1lpkA1 LEU 3 HB3 -0.00 0.11 0.15 -0.04 1.64 1.86 1lpkA1 LEU 3 HG -0.00 -0.06 -0.11 -0.04 1.64 1.43 1lpkA1 LEU 3 HD13 -0.00 0.03 -0.01 -0.04 0.93 0.91 1lpkA1 LEU 3 HD23 -0.00 0.00 0.01 -0.04 0.89 0.86 1lpkA1 ASP 4 H 0.00 0.24 0.04 -0.55 8.40 8.13 1lpkA1 ASP 4 HA 0.00 0.06 0.30 -0.75 4.63 4.23 1lpkA1 ASP 4 HB2 0.00 -0.01 -0.14 -0.04 2.71 2.52 1lpkA1 ASP 4 HB3 0.00 0.03 -0.08 -0.04 2.70 2.61 1lpkA1 ASN 5 H 0.01 0.15 -0.44 -0.55 8.53 7.70 1lpkA1 ASN 5 HA 0.02 0.21 0.31 -0.75 4.76 4.54 1lpkA1 ASN 5 HB2 0.01 -0.08 -0.19 -0.04 2.88 2.59 1lpkA1 ASN 5 HB3 0.01 0.19 -0.19 -0.04 2.79 2.75 1lpkA1 ASN 5 HD21 0.02 0.51 -0.13 -0.04 7.03 7.39 1lpkA1 ASN 5 HD22 0.00 0.29 -0.18 -0.04 7.74 7.81 1lpkA1 GLY 6 H 0.01 0.65 -0.50 -0.55 8.43 8.04 1lpkA1 GLY 6 HA2 0.00 0.08 0.15 -0.51 4.01 3.73 1lpkA1 GLY 6 HA3 0.01 -0.13 0.18 -0.51 4.01 3.56 1lpkA1 ASP 7 H 0.00 0.67 -0.27 -0.55 8.40 8.26 1lpkA1 ASP 7 HA -0.00 0.02 0.25 -0.75 4.63 4.14 1lpkA1 ASP 7 HB2 -0.00 -0.07 -0.37 -0.04 2.71 2.23 1lpkA1 ASP 7 HB3 -0.00 0.05 0.14 -0.04 2.70 2.85 1lpkA1 CYS 8 H 0.00 0.39 -0.54 -0.55 8.50 7.80 1lpkA1 CYS 8 HA -0.01 -0.01 0.43 -0.75 4.58 4.24 1lpkA1 CYS 8 HB2 0.01 0.15 -0.12 -0.04 2.97 2.97 1lpkA1 CYS 8 HB3 -0.00 -0.11 -0.10 -0.04 2.97 2.72 1lpkA1 ASP 9 H -0.04 0.42 0.13 -0.55 8.40 8.36 1lpkA1 ASP 9 HA -0.05 0.09 0.43 -0.75 4.63 4.36 1lpkA1 ASP 9 HB2 -0.07 0.18 0.23 -0.04 2.71 3.01 1lpkA1 ASP 9 HB3 -0.12 -0.02 0.00 -0.04 2.70 2.52 1lpkA1 GLN 10 H -0.12 0.08 -0.07 -0.55 8.47 7.81 1lpkA1 GLN 10 HA -0.14 0.23 0.90 -0.75 4.36 4.60 1lpkA1 GLN 10 HB2 -0.56 0.11 0.30 -0.04 2.15 1.96 1lpkA1 GLN 10 HB3 -0.72 -0.04 0.14 -0.04 2.02 1.37 1lpkA1 GLN 10 HG2 -0.32 0.16 -0.18 -0.04 2.40 2.02 1lpkA1 GLN 10 HG3 -0.33 -0.08 -0.24 -0.04 2.39 1.70 1lpkA1 GLN 10 HE21 -1.86 0.02 -0.08 -0.04 6.97 5.00 1lpkA1 GLN 10 HE22 -0.68 0.08 -0.08 -0.04 7.69 6.96 1lpkA1 PHE 11 H -0.50 0.14 0.13 -0.55 8.34 7.55 1lpkA1 PHE 11 HA -0.01 0.04 0.32 -0.75 4.62 4.21 1lpkA1 PHE 11 HB2 -0.01 -0.07 -0.06 -0.04 3.15 2.98 1lpkA1 PHE 11 HB3 -0.00 0.04 -0.05 -0.04 3.06 3.00 1lpkA1 PHE 11 HD2 -0.02 0.03 -0.21 -0.04 7.28 7.04 1lpkA1 PHE 11 HE2 -0.02 0.06 -0.17 -0.04 7.38 7.20 1lpkA1 PHE 11 HZ -0.02 -0.03 -0.04 -0.04 7.32 7.18 1lpkA1 CYS 12 H 0.15 0.17 0.22 -0.55 8.50 8.49 1lpkA1 CYS 12 HA 0.09 0.24 0.96 -0.75 4.58 5.12 1lpkA1 CYS 12 HB2 0.05 0.23 -0.04 -0.04 2.97 3.17 1lpkA1 CYS 12 HB3 0.06 -0.09 0.05 -0.04 2.97 2.95 1lpkA1 HIS 13 H 0.10 0.51 0.27 -0.55 8.41 8.74 1lpkA1 HIS 13 HA 0.01 0.08 0.67 -0.75 4.63 4.63 1lpkA1 HIS 13 HB2 0.01 0.04 -0.13 -0.04 3.26 3.14 1lpkA1 HIS 13 HB3 0.02 0.09 0.01 -0.04 3.20 3.27 1lpkA1 HIS 13 HD2 0.01 0.01 -0.14 -0.04 6.97 6.80 1lpkA1 HIS 13 HE1 -0.01 -0.01 -0.01 -0.04 7.75 7.68 1lpkA1 GLU 14 H -0.35 0.17 0.02 -0.55 8.60 7.89 1lpkA1 GLU 14 HA -0.18 0.62 0.84 -0.75 4.29 4.82 1lpkA1 GLU 14 HB2 -0.16 -0.01 0.23 -0.04 2.09 2.10 1lpkA1 GLU 14 HB3 -0.11 -0.04 0.03 -0.04 1.99 1.83 1lpkA1 GLU 14 HG2 -0.05 -0.08 -0.09 -0.04 2.34 2.07 1lpkA1 GLU 14 HG3 -0.05 0.02 -0.02 -0.04 2.34 2.25 1lpkA1 GLU 15 H -0.23 0.35 -0.18 -0.55 8.60 7.98 1lpkA1 GLU 15 HA -0.22 -0.00 0.76 -0.75 4.29 4.07 1lpkA1 GLU 15 HB2 0.07 -0.04 -0.02 -0.04 2.09 2.05 1lpkA1 GLU 15 HB3 -0.02 0.09 0.08 -0.04 1.99 2.10 1lpkA1 GLU 15 HG2 0.09 -0.02 -0.04 -0.04 2.34 2.33 1lpkA1 GLU 15 HG3 0.03 0.04 -0.12 -0.04 2.34 2.24 1lpkA1 GLN 16 H -0.06 0.14 0.14 -0.55 8.47 8.15 1lpkA1 GLN 16 HA -0.02 -0.06 0.29 -0.75 4.36 3.81 1lpkA1 GLN 16 HB2 -0.01 0.21 -0.16 -0.04 2.15 2.14 1lpkA1 GLN 16 HB3 -0.01 -0.02 0.25 -0.04 2.02 2.20 1lpkA1 GLN 16 HG2 0.01 -0.06 -0.00 -0.04 2.40 2.31 1lpkA1 GLN 16 HG3 0.01 0.01 -0.03 -0.04 2.39 2.34 1lpkA1 GLN 16 HE21 0.01 -0.01 0.01 -0.04 6.97 6.93 1lpkA1 GLN 16 HE22 0.01 -0.01 0.01 -0.04 7.69 7.66 1lpkA1 ASN 17 H -0.07 0.00 -0.23 -0.55 8.53 7.70 1lpkA1 ASN 17 HA -0.05 -0.11 0.28 -0.75 4.76 4.12 1lpkA1 ASN 17 HB2 -0.02 -0.06 -0.14 -0.04 2.88 2.62 1lpkA1 ASN 17 HB3 -0.02 0.19 0.24 -0.04 2.79 3.17 1lpkA1 ASN 17 HD21 -0.01 -0.01 0.02 -0.04 7.03 6.98 1lpkA1 ASN 17 HD22 -0.02 0.01 0.00 -0.04 7.74 7.69 1lpkA1 SER 18 H -0.04 -0.04 0.04 -0.55 8.46 7.88 1lpkA1 SER 18 HA -0.03 -0.05 0.37 -0.75 4.49 4.03 1lpkA1 SER 18 HB2 -0.02 -0.07 -0.15 -0.04 3.95 3.67 1lpkA1 SER 18 HB3 -0.03 0.44 0.16 -0.04 3.93 4.47 1lpkA1 VAL 19 H -0.02 0.13 0.16 -0.55 8.24 7.96 1lpkA1 VAL 19 HA -0.04 0.13 0.77 -0.75 4.13 4.23 1lpkA1 VAL 19 HB -0.01 0.06 0.13 -0.04 2.12 2.26 1lpkA1 VAL 19 HG13 0.01 0.04 -0.13 -0.04 0.97 0.85 1lpkA1 VAL 19 HG23 -0.01 -0.04 -0.08 -0.04 0.95 0.78 1lpkA1 VAL 20 H 0.01 0.43 0.32 -0.55 8.24 8.44 1lpkA1 VAL 20 HA 0.02 0.17 0.84 -0.75 4.13 4.40 1lpkA1 VAL 20 HB 0.08 -0.10 0.16 -0.04 2.12 2.22 1lpkA1 VAL 20 HG13 0.06 0.01 -0.05 -0.04 0.97 0.95 1lpkA1 VAL 20 HG23 0.00 -0.00 -0.15 -0.04 0.95 0.76 1lpkA1 CYS 21 H 0.03 0.26 0.18 -0.55 8.50 8.42 1lpkA1 CYS 21 HA 0.07 0.29 1.04 -0.75 4.58 5.22 1lpkA1 CYS 21 HB2 0.01 0.04 -0.01 -0.04 2.97 2.97 1lpkA1 CYS 21 HB3 0.01 -0.02 0.15 -0.04 2.97 3.07 1lpkA1 SER 22 H 0.07 0.54 0.27 -0.55 8.46 8.79 1lpkA1 SER 22 HA 0.05 0.11 0.57 -0.75 4.49 4.47 1lpkA1 SER 22 HB2 0.18 -0.03 0.08 -0.04 3.95 4.14 1lpkA1 SER 22 HB3 0.11 0.09 -0.05 -0.04 3.93 4.03 1lpkA1 CYS 23 H 0.04 0.24 0.13 -0.55 8.50 8.36 1lpkA1 CYS 23 HA -0.57 0.09 0.94 -0.75 4.58 4.28 1lpkA1 CYS 23 HB2 0.00 0.12 -0.23 -0.04 2.97 2.82 1lpkA1 CYS 23 HB3 -0.19 -0.01 -0.03 -0.04 2.97 2.70 1lpkA1 ALA 24 H -0.54 0.10 0.08 -0.55 8.40 7.50 1lpkA1 ALA 24 HA 0.23 0.08 0.55 -0.75 4.34 4.45 1lpkA1 ALA 24 HB3 -0.04 0.01 0.07 -0.04 1.41 1.41 1lpkA1 ARG 25 H 0.14 0.09 0.15 -0.55 8.46 8.29 1lpkA1 ARG 25 HA 0.09 0.06 0.48 -0.75 4.34 4.23 1lpkA1 ARG 25 HB2 0.09 -0.03 0.19 -0.04 1.90 2.11 1lpkA1 ARG 25 HB3 0.07 0.03 -0.01 -0.04 1.80 1.85 1lpkA1 ARG 25 HG2 0.05 0.01 0.07 -0.04 1.67 1.76 1lpkA1 ARG 25 HG3 0.07 0.02 0.09 -0.04 1.67 1.82 1lpkA1 ARG 25 HD2 0.05 0.00 0.04 -0.04 3.22 3.27 1lpkA1 ARG 25 HD3 0.04 0.02 0.03 -0.04 3.22 3.27 1lpkA1 GLY 26 H 0.06 0.17 0.21 -0.55 8.43 8.33 1lpkA1 GLY 26 HA2 -0.01 0.00 0.34 -0.51 4.01 3.83 1lpkA1 GLY 26 HA3 -0.01 0.10 0.66 -0.51 4.01 4.25 1lpkA1 TYR 27 H 0.16 0.38 -0.00 -0.55 8.29 8.28 1lpkA1 TYR 27 HA -0.02 0.33 0.78 -0.75 4.56 4.89 1lpkA1 TYR 27 HB2 -0.07 0.15 -0.09 -0.04 3.06 3.01 1lpkA1 TYR 27 HB3 -0.06 -0.10 -0.19 -0.04 2.98 2.59 1lpkA1 TYR 27 HD2 -0.04 0.01 -0.53 -0.04 7.15 6.55 1lpkA1 TYR 27 HE2 -0.03 0.03 -0.11 -0.04 6.85 6.70 1lpkA1 THR 28 H 0.07 0.64 0.22 -0.55 8.28 8.67 1lpkA1 THR 28 HA 0.05 0.13 0.87 -0.75 4.39 4.69 1lpkA1 THR 28 HB 0.02 0.03 0.08 -0.04 4.32 4.40 1lpkA1 THR 28 HG23 0.00 0.02 -0.21 -0.04 1.22 1.00 1lpkA1 LEU 29 H 0.03 0.12 0.07 -0.55 8.37 8.04 1lpkA1 LEU 29 HA 0.01 0.13 0.54 -0.75 4.35 4.28 1lpkA1 LEU 29 HB2 0.02 -0.08 0.06 -0.04 1.64 1.60 1lpkA1 LEU 29 HB3 0.02 0.00 0.07 -0.04 1.64 1.70 1lpkA1 LEU 29 HG 0.01 0.00 -0.18 -0.04 1.64 1.43 1lpkA1 LEU 29 HD13 -0.00 0.04 -0.46 -0.04 0.93 0.46 1lpkA1 LEU 29 HD23 0.02 0.04 -0.03 -0.04 0.89 0.88 1lpkA1 ALA 30 H 0.01 0.80 0.17 -0.55 8.40 8.84 1lpkA1 ALA 30 HA 0.01 0.16 0.43 -0.75 4.34 4.19 1lpkA1 ALA 30 HB3 0.01 -0.07 0.04 -0.04 1.41 1.34 1lpkA1 ASP 31 H 0.00 0.14 0.15 -0.55 8.40 8.15 1lpkA1 ASP 31 HA 0.01 0.15 0.31 -0.75 4.63 4.35 1lpkA1 ASP 31 HB2 0.00 -0.05 0.16 -0.04 2.71 2.78 1lpkA1 ASP 31 HB3 0.00 0.05 -0.11 -0.04 2.70 2.60 1lpkA1 ASN 32 H 0.00 0.01 -0.08 -0.55 8.53 7.92 1lpkA1 ASN 32 HA 0.00 0.16 0.53 -0.75 4.76 4.69 1lpkA1 ASN 32 HB2 0.00 0.10 0.09 -0.04 2.88 3.03 1lpkA1 ASN 32 HB3 0.00 0.02 0.10 -0.04 2.79 2.87 1lpkA1 ASN 32 HD21 -0.00 -0.03 0.04 -0.04 7.03 7.00 1lpkA1 ASN 32 HD22 -0.00 0.10 0.02 -0.04 7.74 7.82 1lpkA1 GLY 33 H 0.01 0.32 -0.76 -0.55 8.43 7.45 1lpkA1 GLY 33 HA2 0.01 0.09 0.19 -0.51 4.01 3.79 1lpkA1 GLY 33 HA3 0.01 0.11 0.45 -0.51 4.01 4.06 1lpkA1 LYS 34 H 0.00 -0.19 -0.24 -0.55 8.42 7.44 1lpkA1 LYS 34 HA -0.00 0.19 0.82 -0.75 4.32 4.58 1lpkA1 LYS 34 HB2 -0.00 -0.19 -0.05 -0.04 1.87 1.59 1lpkA1 LYS 34 HB3 -0.01 0.22 -0.09 -0.04 1.79 1.87 1lpkA1 LYS 34 HG2 0.00 0.07 -0.17 -0.04 1.46 1.32 1lpkA1 LYS 34 HG3 0.00 0.11 -0.65 -0.04 1.46 0.88 1lpkA1 LYS 34 HD2 -0.00 -0.10 -0.09 -0.04 1.69 1.45 1lpkA1 LYS 34 HD3 -0.00 0.08 -0.07 -0.04 1.68 1.64 1lpkA1 LYS 34 HE2 0.00 0.08 -0.05 -0.04 2.99 2.99 1lpkA1 LYS 34 HE3 0.00 0.03 -0.04 -0.04 2.99 2.94 1lpkA1 ALA 35 H -0.00 -0.03 0.08 -0.55 8.40 7.90 1lpkA1 ALA 35 HA -0.02 0.15 0.50 -0.75 4.34 4.22 1lpkA1 ALA 35 HB3 0.00 0.02 0.09 -0.04 1.41 1.47 1lpkA1 CYS 36 H -0.00 0.26 0.18 -0.55 8.50 8.39 1lpkA1 CYS 36 HA 0.03 0.15 0.76 -0.75 4.58 4.77 1lpkA1 CYS 36 HB2 -0.10 0.03 0.07 -0.04 2.97 2.92 1lpkA1 CYS 36 HB3 0.00 0.01 -0.13 -0.04 2.97 2.81 1lpkA1 ILE 37 H 0.09 0.77 0.19 -0.55 8.25 8.74 1lpkA1 ILE 37 HA 0.06 0.22 0.95 -0.75 4.18 4.65 1lpkA1 ILE 37 HB 0.01 -0.02 0.08 -0.04 1.89 1.92 1lpkA1 ILE 37 HG12 0.02 0.04 -0.16 -0.04 1.49 1.35 1lpkA1 ILE 37 HG13 0.01 -0.03 -0.07 -0.04 1.21 1.08 1lpkA1 ILE 37 HG23 -0.02 0.06 -0.01 -0.04 0.93 0.92 1lpkA1 ILE 37 HD13 0.01 0.00 -0.19 -0.04 0.88 0.67 1lpkA1 PRO 38 HA -0.65 0.14 0.64 -0.51 4.44 4.06 1lpkA1 PRO 38 HB2 -0.16 0.05 0.08 -0.04 2.28 2.20 1lpkA1 PRO 38 HB3 -0.32 0.04 0.16 -0.04 2.02 1.86 1lpkA1 PRO 38 HG2 -0.07 0.05 0.10 -0.04 2.03 2.06 1lpkA1 PRO 38 HG3 -0.12 0.05 0.07 -0.04 2.03 1.98 1lpkA1 PRO 38 HD2 -0.05 0.08 0.23 -0.04 3.68 3.90 1lpkA1 PRO 38 HD3 0.04 0.21 0.30 -0.04 3.65 4.16 1lpkA1 THR 39 H -0.25 0.55 0.35 -0.55 8.28 8.37 1lpkA1 THR 39 HA -0.07 0.15 0.69 -0.75 4.39 4.40 1lpkA1 THR 39 HB -0.09 0.11 -0.03 -0.04 4.32 4.27 1lpkA1 THR 39 HG23 -0.03 -0.03 -0.07 -0.04 1.22 1.05 1lpkA1 GLY 40 H -0.14 0.16 -0.05 -0.55 8.43 7.85 1lpkA1 GLY 40 HA2 -0.06 0.18 0.65 -0.51 4.01 4.28 1lpkA1 GLY 40 HA3 -0.05 -0.01 0.19 -0.51 4.01 3.64 1lpkA1 PRO 41 HA -0.23 0.08 0.37 -0.51 4.44 4.15 1lpkA1 PRO 41 HB2 0.04 0.03 -0.02 -0.04 2.28 2.29 1lpkA1 PRO 41 HB3 -0.18 0.02 0.07 -0.04 2.02 1.89 1lpkA1 PRO 41 HG2 0.04 0.04 0.07 -0.04 2.03 2.14 1lpkA1 PRO 41 HG3 -0.04 0.05 0.08 -0.04 2.03 2.09 1lpkA1 PRO 41 HD2 0.03 0.08 0.12 -0.04 3.68 3.87 1lpkA1 PRO 41 HD3 -0.02 0.16 0.24 -0.04 3.65 3.99 1lpkA1 TYR 42 H 0.05 0.05 -0.24 -0.55 8.29 7.60 1lpkA1 TYR 42 HA -0.03 0.28 0.86 -0.75 4.56 4.92 1lpkA1 TYR 42 HB2 -0.02 -0.07 0.10 -0.04 3.06 3.03 1lpkA1 TYR 42 HB3 -0.01 0.03 0.08 -0.04 2.98 3.05 1lpkA1 TYR 42 HD2 -0.01 -0.02 -0.06 -0.04 7.15 7.02 1lpkA1 TYR 42 HE2 -0.01 0.09 -0.02 -0.04 6.85 6.87 1lpkA1 PRO 43 HA -0.09 -0.01 0.43 -0.51 4.44 4.25 1lpkA1 PRO 43 HB2 -0.41 0.11 -0.02 -0.04 2.28 1.93 1lpkA1 PRO 43 HB3 -0.46 -0.07 0.14 -0.04 2.02 1.59 1lpkA1 PRO 43 HG2 -0.02 0.02 -0.01 -0.04 2.03 1.98 1lpkA1 PRO 43 HG3 -0.15 0.04 0.04 -0.04 2.03 1.92 1lpkA1 PRO 43 HD2 -0.10 0.19 -0.04 -0.04 3.68 3.69 1lpkA1 PRO 43 HD3 -0.15 0.32 -0.11 -0.04 3.65 3.68 1lpkA1 CYS 44 H 0.10 0.09 0.15 -0.55 8.50 8.29 1lpkA1 CYS 44 HA 0.09 0.06 0.43 -0.75 4.58 4.41 1lpkA1 CYS 44 HB2 0.09 -0.03 0.11 -0.04 2.97 3.10 1lpkA1 CYS 44 HB3 0.10 0.02 0.15 -0.04 2.97 3.20 1lpkA1 GLY 45 H 0.08 0.11 0.13 -0.55 8.43 8.20 1lpkA1 GLY 45 HA2 0.05 -0.02 0.28 -0.51 4.01 3.81 1lpkA1 GLY 45 HA3 0.06 0.05 0.24 -0.51 4.01 3.85 1lpkA1 LYS 46 H 0.09 0.27 -0.32 -0.55 8.42 7.90 1lpkA1 LYS 46 HA 0.05 0.12 0.91 -0.75 4.32 4.65 1lpkA1 LYS 46 HB2 0.06 0.13 -0.01 -0.04 1.87 2.01 1lpkA1 LYS 46 HB3 0.04 0.03 -0.04 -0.04 1.79 1.77 1lpkA1 LYS 46 HG2 0.16 0.10 -0.28 -0.04 1.46 1.40 1lpkA1 LYS 46 HG3 0.06 -0.04 -0.06 -0.04 1.46 1.38 1lpkA1 LYS 46 HD2 0.04 -0.03 0.02 -0.04 1.69 1.69 1lpkA1 LYS 46 HD3 0.06 0.08 0.03 -0.04 1.68 1.80 1lpkA1 LYS 46 HE2 0.17 0.02 -0.09 -0.04 2.99 3.05 1lpkA1 LYS 46 HE3 0.12 -0.03 -0.02 -0.04 2.99 3.01 1lpkA1 GLN 47 H 0.04 0.13 0.09 -0.55 8.47 8.18 1lpkA1 GLN 47 HA 0.04 0.03 0.52 -0.75 4.36 4.19 1lpkA1 GLN 47 HB2 0.02 -0.01 0.09 -0.04 2.15 2.22 1lpkA1 GLN 47 HB3 0.03 0.05 -0.02 -0.04 2.02 2.04 1lpkA1 GLN 47 HG2 0.02 0.00 0.00 -0.04 2.40 2.39 1lpkA1 GLN 47 HG3 0.03 0.01 0.00 -0.04 2.39 2.39 1lpkA1 GLN 47 HE21 0.01 -0.01 -0.00 -0.04 6.97 6.93 1lpkA1 GLN 47 HE22 0.02 -0.01 -0.01 -0.04 7.69 7.65 1lpkA1 THR 48 H 0.06 0.09 0.12 -0.55 8.28 8.01 1lpkA1 THR 48 HA 0.08 0.07 0.65 -0.75 4.39 4.44 1lpkA1 THR 48 HB 0.17 0.18 0.04 -0.04 4.32 4.66 1lpkA1 THR 48 HG23 0.19 0.01 0.05 -0.04 1.22 1.43 1lpkA1 LEU 49 H 0.02 0.22 0.25 -0.55 8.37 8.31 1lpkA1 LEU 49 HA 0.02 0.09 0.60 -0.75 4.35 4.30 1lpkA1 LEU 49 HB2 -0.01 -0.02 -0.02 -0.04 1.64 1.55 1lpkA1 LEU 49 HB3 0.00 -0.02 0.08 -0.04 1.64 1.65 1lpkA1 LEU 49 HG 0.01 0.13 0.04 -0.04 1.64 1.77 1lpkA1 LEU 49 HD13 -0.02 -0.01 0.07 -0.04 0.93 0.93 1lpkA1 LEU 49 HD23 -0.00 -0.01 0.02 -0.04 0.89 0.85 1lpkA1 GLU 50 H 0.03 0.16 -0.07 -0.55 8.60 8.18 1lpkA1 GLU 50 HA 0.04 0.19 0.26 -0.75 4.29 4.02 1lpkA1 GLU 50 HB2 0.02 0.01 0.05 -0.04 2.09 2.12 1lpkA1 GLU 50 HB3 0.01 0.13 -0.10 -0.04 1.99 1.98 1lpkA1 GLU 50 HG2 -0.03 -0.00 -0.12 -0.04 2.34 2.14 1lpkA1 GLU 50 HG3 -0.06 0.00 0.03 -0.04 2.34 2.27