============================================================================= 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 38.482 10.519 25.043 -99.200 -91.000 HIS 16 0.900 44.596 1.653 23.250 -99.200 -91.000 TYR 30 0.840 38.542 19.025 28.557 -99.200 -91.000 TYR 45 0.840 31.574 29.670 28.795 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lpzA1 ARG 1 HA 0.00 -0.16 0.03 -0.75 4.34 3.46 1lpzA1 ARG 1 HB2 0.00 -0.01 0.07 -0.04 1.90 1.92 1lpzA1 ARG 1 HB3 0.00 -0.01 -0.14 -0.04 1.80 1.61 1lpzA1 ARG 1 HG2 0.00 0.14 -0.03 -0.04 1.67 1.75 1lpzA1 ARG 1 HG3 0.00 -0.04 0.01 -0.04 1.67 1.60 1lpzA1 ARG 1 HD2 0.00 -0.03 0.04 -0.04 3.22 3.20 1lpzA1 ARG 1 HD3 0.00 0.03 0.07 -0.04 3.22 3.28 1lpzA1 LYS 1 H -0.00 -0.04 -0.06 -0.55 8.42 7.77 1lpzA1 LYS 1 HA -0.00 0.33 0.99 -0.75 4.32 4.89 1lpzA1 LYS 1 HB2 -0.00 0.09 -0.00 -0.04 1.87 1.91 1lpzA1 LYS 1 HB3 -0.01 -0.22 0.18 -0.04 1.79 1.70 1lpzA1 LYS 1 HG2 -0.01 -0.11 -0.02 -0.04 1.46 1.28 1lpzA1 LYS 1 HG3 -0.01 0.09 -0.04 -0.04 1.46 1.47 1lpzA1 LYS 1 HD2 -0.01 0.05 -0.01 -0.04 1.69 1.68 1lpzA1 LYS 1 HD3 -0.01 0.03 -0.01 -0.04 1.68 1.65 1lpzA1 LYS 1 HE2 -0.01 -0.02 0.02 -0.04 2.99 2.93 1lpzA1 LYS 1 HE3 -0.01 -0.06 0.01 -0.04 2.99 2.89 1lpzA1 LEU 1 H -0.01 0.06 0.05 -0.55 8.37 7.93 1lpzA1 LEU 1 HA -0.01 0.26 0.55 -0.75 4.35 4.39 1lpzA1 LEU 1 HB2 -0.02 -0.19 0.15 -0.04 1.64 1.54 1lpzA1 LEU 1 HB3 -0.02 0.10 -0.03 -0.04 1.64 1.65 1lpzA1 LEU 1 HG -0.02 -0.03 0.08 -0.04 1.64 1.63 1lpzA1 LEU 1 HD13 -0.04 0.05 -0.07 -0.04 0.93 0.82 1lpzA1 LEU 1 HD23 -0.02 0.03 -0.05 -0.04 0.89 0.81 1lpzA1 CYS 1 H -0.01 0.13 -0.02 -0.55 8.50 8.05 1lpzA1 CYS 1 HA 0.01 0.14 -0.14 -0.75 4.58 3.84 1lpzA1 CYS 1 HB2 0.02 -0.04 -0.08 -0.04 2.97 2.83 1lpzA1 CYS 1 HB3 0.03 0.10 -0.09 -0.04 2.97 2.97 1lpzA1 SER 2 H 0.00 -0.10 -0.85 -0.55 8.46 6.96 1lpzA1 SER 2 HA 0.01 0.15 0.52 -0.75 4.49 4.42 1lpzA1 SER 2 HB2 0.00 -0.21 -0.07 -0.04 3.95 3.63 1lpzA1 SER 2 HB3 0.00 0.09 -0.08 -0.04 3.93 3.90 1lpzA1 LEU 3 H 0.00 0.67 -0.52 -0.55 8.37 7.97 1lpzA1 LEU 3 HA 0.00 0.11 0.78 -0.75 4.35 4.49 1lpzA1 LEU 3 HB2 -0.00 0.10 -0.30 -0.04 1.64 1.40 1lpzA1 LEU 3 HB3 -0.00 0.29 0.16 -0.04 1.64 2.05 1lpzA1 LEU 3 HG 0.00 -0.07 -0.17 -0.04 1.64 1.35 1lpzA1 LEU 3 HD13 0.00 -0.01 0.00 -0.04 0.93 0.88 1lpzA1 LEU 3 HD23 -0.00 0.01 0.04 -0.04 0.89 0.89 1lpzA1 ASP 4 H 0.00 0.25 -0.01 -0.55 8.40 8.09 1lpzA1 ASP 4 HA 0.00 0.05 0.28 -0.75 4.63 4.21 1lpzA1 ASP 4 HB2 0.00 -0.01 -0.16 -0.04 2.71 2.50 1lpzA1 ASP 4 HB3 0.00 0.07 -0.00 -0.04 2.70 2.73 1lpzA1 ASN 5 H 0.01 0.17 -0.37 -0.55 8.53 7.79 1lpzA1 ASN 5 HA 0.02 0.21 0.27 -0.75 4.76 4.50 1lpzA1 ASN 5 HB2 0.01 -0.06 -0.13 -0.04 2.88 2.66 1lpzA1 ASN 5 HB3 0.01 0.18 -0.08 -0.04 2.79 2.85 1lpzA1 ASN 5 HD21 0.02 0.49 -0.16 -0.04 7.03 7.34 1lpzA1 ASN 5 HD22 0.00 0.27 -0.16 -0.04 7.74 7.82 1lpzA1 GLY 6 H 0.01 0.55 -0.72 -0.55 8.43 7.72 1lpzA1 GLY 6 HA2 0.00 0.09 0.09 -0.51 4.01 3.67 1lpzA1 GLY 6 HA3 0.01 -0.08 0.32 -0.51 4.01 3.74 1lpzA1 ASP 7 H 0.00 0.54 -0.32 -0.55 8.40 8.07 1lpzA1 ASP 7 HA -0.00 0.05 0.25 -0.75 4.63 4.17 1lpzA1 ASP 7 HB2 -0.00 -0.03 -0.25 -0.04 2.71 2.38 1lpzA1 ASP 7 HB3 -0.00 0.05 0.20 -0.04 2.70 2.90 1lpzA1 CYS 8 H 0.01 0.26 -0.46 -0.55 8.50 7.75 1lpzA1 CYS 8 HA -0.01 0.05 0.49 -0.75 4.58 4.35 1lpzA1 CYS 8 HB2 0.01 0.16 -0.17 -0.04 2.97 2.93 1lpzA1 CYS 8 HB3 -0.00 -0.11 -0.03 -0.04 2.97 2.78 1lpzA1 ASP 9 H -0.04 0.36 0.15 -0.55 8.40 8.32 1lpzA1 ASP 9 HA -0.04 0.12 0.50 -0.75 4.63 4.45 1lpzA1 ASP 9 HB2 -0.08 0.02 0.17 -0.04 2.71 2.78 1lpzA1 ASP 9 HB3 -0.11 0.00 -0.01 -0.04 2.70 2.54 1lpzA1 GLN 10 H -0.11 0.05 -0.06 -0.55 8.47 7.80 1lpzA1 GLN 10 HA -0.11 0.23 0.88 -0.75 4.36 4.61 1lpzA1 GLN 10 HB2 -0.52 0.15 0.30 -0.04 2.15 2.04 1lpzA1 GLN 10 HB3 -0.64 -0.04 0.18 -0.04 2.02 1.47 1lpzA1 GLN 10 HG2 -0.30 0.17 -0.22 -0.04 2.40 2.01 1lpzA1 GLN 10 HG3 -0.32 -0.07 -0.19 -0.04 2.39 1.77 1lpzA1 GLN 10 HE21 -1.57 0.02 -0.08 -0.04 6.97 5.29 1lpzA1 GLN 10 HE22 -0.65 0.08 -0.08 -0.04 7.69 7.00 1lpzA1 PHE 11 H -0.52 0.09 0.14 -0.55 8.34 7.49 1lpzA1 PHE 11 HA -0.01 0.01 0.28 -0.75 4.62 4.14 1lpzA1 PHE 11 HB2 -0.01 -0.04 -0.06 -0.04 3.15 3.00 1lpzA1 PHE 11 HB3 -0.00 0.04 -0.09 -0.04 3.06 2.97 1lpzA1 PHE 11 HD2 -0.02 0.02 -0.18 -0.04 7.28 7.07 1lpzA1 PHE 11 HE2 -0.02 0.04 -0.15 -0.04 7.38 7.21 1lpzA1 PHE 11 HZ -0.02 -0.03 -0.04 -0.04 7.32 7.19 1lpzA1 CYS 12 H 0.15 0.17 0.20 -0.55 8.50 8.47 1lpzA1 CYS 12 HA 0.09 0.21 0.96 -0.75 4.58 5.10 1lpzA1 CYS 12 HB2 0.06 0.24 -0.02 -0.04 2.97 3.21 1lpzA1 CYS 12 HB3 0.06 -0.10 0.08 -0.04 2.97 2.97 1lpzA1 HIS 13 H 0.10 0.48 0.20 -0.55 8.41 8.65 1lpzA1 HIS 13 HA 0.01 0.06 0.62 -0.75 4.63 4.57 1lpzA1 HIS 13 HB2 0.01 0.04 -0.09 -0.04 3.26 3.18 1lpzA1 HIS 13 HB3 0.02 0.09 0.00 -0.04 3.20 3.27 1lpzA1 HIS 13 HD2 0.01 0.00 -0.17 -0.04 6.97 6.77 1lpzA1 HIS 13 HE1 -0.01 -0.04 0.02 -0.04 7.75 7.68 1lpzA1 GLU 14 H -0.22 0.14 0.05 -0.55 8.60 8.02 1lpzA1 GLU 14 HA -0.17 0.37 0.64 -0.75 4.29 4.38 1lpzA1 GLU 14 HB2 -0.14 0.00 0.21 -0.04 2.09 2.12 1lpzA1 GLU 14 HB3 -0.11 -0.01 0.03 -0.04 1.99 1.86 1lpzA1 GLU 14 HG2 -0.05 -0.08 -0.03 -0.04 2.34 2.14 1lpzA1 GLU 14 HG3 -0.05 -0.01 -0.02 -0.04 2.34 2.22 1lpzA1 GLU 15 H -0.20 0.38 0.06 -0.55 8.60 8.30 1lpzA1 GLU 15 HA -0.21 0.04 0.88 -0.75 4.29 4.24 1lpzA1 GLU 15 HB2 -0.05 0.04 0.05 -0.04 2.09 2.09 1lpzA1 GLU 15 HB3 -0.02 0.05 0.11 -0.04 1.99 2.08 1lpzA1 GLU 15 HG2 0.06 -0.01 -0.03 -0.04 2.34 2.32 1lpzA1 GLU 15 HG3 0.17 -0.03 -0.03 -0.04 2.34 2.41 1lpzA1 GLN 16 H -0.07 0.14 0.02 -0.55 8.47 8.02 1lpzA1 GLN 16 HA -0.02 -0.07 0.29 -0.75 4.36 3.80 1lpzA1 GLN 16 HB2 -0.01 0.22 -0.19 -0.04 2.15 2.13 1lpzA1 GLN 16 HB3 -0.01 -0.03 0.23 -0.04 2.02 2.18 1lpzA1 GLN 16 HG2 0.00 -0.05 -0.00 -0.04 2.40 2.31 1lpzA1 GLN 16 HG3 0.00 0.01 -0.04 -0.04 2.39 2.32 1lpzA1 GLN 16 HE21 0.00 -0.01 0.01 -0.04 6.97 6.93 1lpzA1 GLN 16 HE22 0.01 -0.00 0.01 -0.04 7.69 7.66 1lpzA1 ASN 17 H -0.06 -0.05 -0.16 -0.55 8.53 7.72 1lpzA1 ASN 17 HA -0.04 -0.11 0.29 -0.75 4.76 4.15 1lpzA1 ASN 17 HB2 -0.02 -0.06 -0.16 -0.04 2.88 2.60 1lpzA1 ASN 17 HB3 -0.02 0.20 0.23 -0.04 2.79 3.17 1lpzA1 ASN 17 HD21 -0.01 -0.01 0.03 -0.04 7.03 7.00 1lpzA1 ASN 17 HD22 -0.01 -0.00 0.01 -0.04 7.74 7.69 1lpzA1 SER 18 H -0.03 -0.02 0.06 -0.55 8.46 7.92 1lpzA1 SER 18 HA -0.02 -0.04 0.37 -0.75 4.49 4.04 1lpzA1 SER 18 HB2 -0.02 -0.06 -0.25 -0.04 3.95 3.59 1lpzA1 SER 18 HB3 -0.03 0.30 0.09 -0.04 3.93 4.25 1lpzA1 VAL 19 H -0.02 0.14 0.16 -0.55 8.24 7.97 1lpzA1 VAL 19 HA -0.05 0.11 0.83 -0.75 4.13 4.27 1lpzA1 VAL 19 HB -0.01 0.07 0.11 -0.04 2.12 2.25 1lpzA1 VAL 19 HG13 0.01 0.02 -0.16 -0.04 0.97 0.80 1lpzA1 VAL 19 HG23 -0.01 -0.04 -0.10 -0.04 0.95 0.75 1lpzA1 VAL 20 H -0.00 0.31 0.21 -0.55 8.24 8.21 1lpzA1 VAL 20 HA 0.02 0.16 0.82 -0.75 4.13 4.37 1lpzA1 VAL 20 HB 0.05 -0.01 0.19 -0.04 2.12 2.30 1lpzA1 VAL 20 HG13 0.05 0.01 -0.04 -0.04 0.97 0.95 1lpzA1 VAL 20 HG23 -0.00 -0.01 -0.13 -0.04 0.95 0.77 1lpzA1 CYS 21 H 0.03 0.24 0.17 -0.55 8.50 8.40 1lpzA1 CYS 21 HA 0.07 0.25 0.96 -0.75 4.58 5.10 1lpzA1 CYS 21 HB2 0.01 0.12 0.08 -0.04 2.97 3.14 1lpzA1 CYS 21 HB3 0.01 -0.03 0.18 -0.04 2.97 3.09 1lpzA1 SER 22 H 0.05 0.54 0.27 -0.55 8.46 8.78 1lpzA1 SER 22 HA 0.03 0.07 0.39 -0.75 4.49 4.23 1lpzA1 SER 22 HB2 0.13 -0.04 0.10 -0.04 3.95 4.11 1lpzA1 SER 22 HB3 0.10 0.14 -0.06 -0.04 3.93 4.07 1lpzA1 CYS 23 H -0.01 0.22 0.11 -0.55 8.50 8.28 1lpzA1 CYS 23 HA -0.61 0.09 0.93 -0.75 4.58 4.23 1lpzA1 CYS 23 HB2 -0.02 0.11 -0.24 -0.04 2.97 2.77 1lpzA1 CYS 23 HB3 -0.26 -0.02 -0.02 -0.04 2.97 2.63 1lpzA1 ALA 24 H -0.58 0.10 0.08 -0.55 8.40 7.45 1lpzA1 ALA 24 HA 0.16 0.08 0.48 -0.75 4.34 4.31 1lpzA1 ALA 24 HB3 -0.06 0.01 0.05 -0.04 1.41 1.37 1lpzA1 ARG 25 H 0.13 0.09 0.15 -0.55 8.46 8.28 1lpzA1 ARG 25 HA 0.09 0.08 0.47 -0.75 4.34 4.22 1lpzA1 ARG 25 HB2 0.08 -0.02 0.18 -0.04 1.90 2.10 1lpzA1 ARG 25 HB3 0.06 0.03 0.04 -0.04 1.80 1.89 1lpzA1 ARG 25 HG2 0.06 0.03 0.07 -0.04 1.67 1.79 1lpzA1 ARG 25 HG3 0.09 -0.00 0.09 -0.04 1.67 1.80 1lpzA1 ARG 25 HD2 0.05 -0.00 0.05 -0.04 3.22 3.28 1lpzA1 ARG 25 HD3 0.04 0.02 0.03 -0.04 3.22 3.28 1lpzA1 GLY 26 H 0.06 0.19 0.24 -0.55 8.43 8.38 1lpzA1 GLY 26 HA2 -0.01 0.00 0.37 -0.51 4.01 3.86 1lpzA1 GLY 26 HA3 0.00 0.13 0.82 -0.51 4.01 4.45 1lpzA1 TYR 27 H 0.17 0.37 0.05 -0.55 8.29 8.33 1lpzA1 TYR 27 HA -0.03 0.28 0.86 -0.75 4.56 4.91 1lpzA1 TYR 27 HB2 -0.08 0.11 -0.11 -0.04 3.06 2.94 1lpzA1 TYR 27 HB3 -0.07 -0.08 -0.17 -0.04 2.98 2.62 1lpzA1 TYR 27 HD2 -0.05 -0.01 -0.56 -0.04 7.15 6.49 1lpzA1 TYR 27 HE2 -0.03 0.03 -0.11 -0.04 6.85 6.70 1lpzA1 THR 28 H 0.09 0.60 0.23 -0.55 8.28 8.65 1lpzA1 THR 28 HA 0.04 0.11 0.83 -0.75 4.39 4.63 1lpzA1 THR 28 HB 0.02 0.07 0.01 -0.04 4.32 4.37 1lpzA1 THR 28 HG23 0.01 -0.01 -0.20 -0.04 1.22 0.98 1lpzA1 LEU 29 H 0.02 0.12 0.08 -0.55 8.37 8.05 1lpzA1 LEU 29 HA 0.01 0.17 0.57 -0.75 4.35 4.34 1lpzA1 LEU 29 HB2 0.01 -0.07 0.06 -0.04 1.64 1.60 1lpzA1 LEU 29 HB3 0.01 0.02 0.08 -0.04 1.64 1.71 1lpzA1 LEU 29 HG 0.01 -0.03 -0.17 -0.04 1.64 1.40 1lpzA1 LEU 29 HD13 -0.01 0.07 -0.45 -0.04 0.93 0.51 1lpzA1 LEU 29 HD23 0.02 0.04 -0.07 -0.04 0.89 0.83 1lpzA1 ALA 30 H 0.01 0.64 0.14 -0.55 8.40 8.64 1lpzA1 ALA 30 HA 0.01 0.15 0.46 -0.75 4.34 4.21 1lpzA1 ALA 30 HB3 0.01 -0.06 0.05 -0.04 1.41 1.36 1lpzA1 ASP 31 H 0.00 0.15 0.14 -0.55 8.40 8.15 1lpzA1 ASP 31 HA 0.00 0.16 0.33 -0.75 4.63 4.36 1lpzA1 ASP 31 HB2 0.00 0.01 0.14 -0.04 2.71 2.82 1lpzA1 ASP 31 HB3 0.00 -0.02 0.02 -0.04 2.70 2.66 1lpzA1 ASN 32 H 0.00 -0.01 -0.19 -0.55 8.53 7.79 1lpzA1 ASN 32 HA 0.00 0.18 0.52 -0.75 4.76 4.71 1lpzA1 ASN 32 HB2 0.00 0.10 0.10 -0.04 2.88 3.04 1lpzA1 ASN 32 HB3 0.00 0.03 0.08 -0.04 2.79 2.86 1lpzA1 ASN 32 HD21 -0.00 -0.02 0.03 -0.04 7.03 7.01 1lpzA1 ASN 32 HD22 -0.00 0.10 0.02 -0.04 7.74 7.82 1lpzA1 GLY 33 H 0.00 0.44 -0.67 -0.55 8.43 7.67 1lpzA1 GLY 33 HA2 0.01 0.07 0.20 -0.51 4.01 3.78 1lpzA1 GLY 33 HA3 0.01 0.12 0.46 -0.51 4.01 4.09 1lpzA1 LYS 34 H 0.00 -0.19 -0.32 -0.55 8.42 7.35 1lpzA1 LYS 34 HA -0.00 0.21 0.93 -0.75 4.32 4.71 1lpzA1 LYS 34 HB2 -0.00 -0.16 -0.05 -0.04 1.87 1.62 1lpzA1 LYS 34 HB3 -0.01 0.21 -0.12 -0.04 1.79 1.84 1lpzA1 LYS 34 HG2 0.00 0.05 -0.22 -0.04 1.46 1.25 1lpzA1 LYS 34 HG3 0.00 0.11 -0.54 -0.04 1.46 0.98 1lpzA1 LYS 34 HD2 -0.00 -0.11 -0.08 -0.04 1.69 1.47 1lpzA1 LYS 34 HD3 -0.00 0.12 -0.07 -0.04 1.68 1.68 1lpzA1 LYS 34 HE2 0.00 0.06 -0.04 -0.04 2.99 2.96 1lpzA1 LYS 34 HE3 0.00 0.02 -0.03 -0.04 2.99 2.94 1lpzA1 ALA 35 H -0.00 -0.04 0.08 -0.55 8.40 7.88 1lpzA1 ALA 35 HA -0.02 0.14 0.55 -0.75 4.34 4.27 1lpzA1 ALA 35 HB3 0.00 0.02 0.08 -0.04 1.41 1.47 1lpzA1 CYS 36 H -0.00 0.24 0.15 -0.55 8.50 8.34 1lpzA1 CYS 36 HA 0.03 0.20 0.81 -0.75 4.58 4.87 1lpzA1 CYS 36 HB2 -0.12 0.02 0.08 -0.04 2.97 2.92 1lpzA1 CYS 36 HB3 -0.01 0.00 -0.09 -0.04 2.97 2.82 1lpzA1 ILE 37 H 0.08 0.83 0.21 -0.55 8.25 8.83 1lpzA1 ILE 37 HA 0.05 0.21 0.92 -0.75 4.18 4.61 1lpzA1 ILE 37 HB 0.01 -0.01 0.05 -0.04 1.89 1.90 1lpzA1 ILE 37 HG12 0.03 0.01 -0.16 -0.04 1.49 1.32 1lpzA1 ILE 37 HG13 0.01 -0.03 -0.08 -0.04 1.21 1.06 1lpzA1 ILE 37 HG23 -0.02 0.05 -0.03 -0.04 0.93 0.89 1lpzA1 ILE 37 HD13 0.01 0.01 -0.17 -0.04 0.88 0.69 1lpzA1 PRO 38 HA -0.69 0.12 0.62 -0.51 4.44 3.99 1lpzA1 PRO 38 HB2 -0.18 0.08 0.05 -0.04 2.28 2.19 1lpzA1 PRO 38 HB3 -0.37 0.03 0.12 -0.04 2.02 1.75 1lpzA1 PRO 38 HG2 -0.08 0.05 0.09 -0.04 2.03 2.05 1lpzA1 PRO 38 HG3 -0.13 0.04 0.06 -0.04 2.03 1.96 1lpzA1 PRO 38 HD2 -0.06 0.09 0.22 -0.04 3.68 3.89 1lpzA1 PRO 38 HD3 0.02 0.20 0.31 -0.04 3.65 4.15 1lpzA1 THR 39 H -0.26 0.71 0.36 -0.55 8.28 8.55 1lpzA1 THR 39 HA -0.07 0.12 0.53 -0.75 4.39 4.21 1lpzA1 THR 39 HB -0.08 0.04 0.01 -0.04 4.32 4.25 1lpzA1 THR 39 HG23 -0.03 -0.02 -0.08 -0.04 1.22 1.05 1lpzA1 GLY 40 H -0.15 0.11 -0.06 -0.55 8.43 7.78 1lpzA1 GLY 40 HA2 -0.06 0.24 0.85 -0.51 4.01 4.53 1lpzA1 GLY 40 HA3 -0.05 -0.03 0.19 -0.51 4.01 3.61 1lpzA1 PRO 41 HA -0.21 0.11 0.43 -0.51 4.44 4.25 1lpzA1 PRO 41 HB2 -0.03 0.02 -0.02 -0.04 2.28 2.21 1lpzA1 PRO 41 HB3 -0.17 0.03 0.06 -0.04 2.02 1.90 1lpzA1 PRO 41 HG2 0.02 0.04 0.06 -0.04 2.03 2.11 1lpzA1 PRO 41 HG3 -0.04 0.06 0.06 -0.04 2.03 2.06 1lpzA1 PRO 41 HD2 0.02 0.07 0.15 -0.04 3.68 3.88 1lpzA1 PRO 41 HD3 -0.03 0.16 0.23 -0.04 3.65 3.97 1lpzA1 TYR 42 H 0.03 0.05 -0.21 -0.55 8.29 7.62 1lpzA1 TYR 42 HA -0.02 0.28 0.84 -0.75 4.56 4.91 1lpzA1 TYR 42 HB2 -0.02 -0.07 0.10 -0.04 3.06 3.03 1lpzA1 TYR 42 HB3 -0.01 0.02 0.10 -0.04 2.98 3.05 1lpzA1 TYR 42 HD2 -0.01 -0.02 -0.05 -0.04 7.15 7.03 1lpzA1 TYR 42 HE2 -0.01 0.01 -0.02 -0.04 6.85 6.78 1lpzA1 PRO 43 HA -0.08 -0.02 0.49 -0.51 4.44 4.32 1lpzA1 PRO 43 HB2 -0.36 0.10 -0.04 -0.04 2.28 1.94 1lpzA1 PRO 43 HB3 -0.41 -0.06 0.10 -0.04 2.02 1.61 1lpzA1 PRO 43 HG2 -0.03 0.01 -0.02 -0.04 2.03 1.95 1lpzA1 PRO 43 HG3 -0.15 0.05 0.02 -0.04 2.03 1.91 1lpzA1 PRO 43 HD2 -0.12 0.22 -0.08 -0.04 3.68 3.65 1lpzA1 PRO 43 HD3 -0.15 0.31 -0.29 -0.04 3.65 3.48 1lpzA1 CYS 44 H 0.10 0.10 0.14 -0.55 8.50 8.30 1lpzA1 CYS 44 HA 0.09 0.07 0.38 -0.75 4.58 4.38 1lpzA1 CYS 44 HB2 0.09 -0.04 0.13 -0.04 2.97 3.11 1lpzA1 CYS 44 HB3 0.10 0.03 0.15 -0.04 2.97 3.21 1lpzA1 GLY 45 H 0.08 0.12 0.12 -0.55 8.43 8.20 1lpzA1 GLY 45 HA2 0.05 -0.02 0.28 -0.51 4.01 3.82 1lpzA1 GLY 45 HA3 0.06 0.05 0.22 -0.51 4.01 3.83 1lpzA1 LYS 46 H 0.09 0.28 -0.47 -0.55 8.42 7.77 1lpzA1 LYS 46 HA 0.05 0.11 0.91 -0.75 4.32 4.65 1lpzA1 LYS 46 HB2 0.06 0.16 0.00 -0.04 1.87 2.05 1lpzA1 LYS 46 HB3 0.03 0.06 -0.01 -0.04 1.79 1.82 1lpzA1 LYS 46 HG2 0.16 0.10 -0.23 -0.04 1.46 1.45 1lpzA1 LYS 46 HG3 0.05 -0.03 -0.05 -0.04 1.46 1.39 1lpzA1 LYS 46 HD2 0.04 -0.02 0.03 -0.04 1.69 1.70 1lpzA1 LYS 46 HD3 0.06 0.08 -0.05 -0.04 1.68 1.74 1lpzA1 LYS 46 HE2 0.13 0.01 -0.09 -0.04 2.99 3.00 1lpzA1 LYS 46 HE3 0.12 -0.02 -0.03 -0.04 2.99 3.02 1lpzA1 GLN 47 H 0.04 0.13 0.14 -0.55 8.47 8.22 1lpzA1 GLN 47 HA 0.04 0.04 0.58 -0.75 4.36 4.27 1lpzA1 GLN 47 HB2 0.02 -0.01 0.10 -0.04 2.15 2.22 1lpzA1 GLN 47 HB3 0.03 0.04 -0.01 -0.04 2.02 2.04 1lpzA1 GLN 47 HG2 0.03 -0.00 0.02 -0.04 2.40 2.40 1lpzA1 GLN 47 HG3 0.03 0.02 0.02 -0.04 2.39 2.42 1lpzA1 GLN 47 HE21 0.01 -0.01 0.00 -0.04 6.97 6.93 1lpzA1 GLN 47 HE22 0.02 -0.01 0.00 -0.04 7.69 7.66 1lpzA1 THR 48 H 0.06 0.10 0.13 -0.55 8.28 8.02 1lpzA1 THR 48 HA 0.08 0.14 0.73 -0.75 4.39 4.58 1lpzA1 THR 48 HB 0.20 0.09 0.05 -0.04 4.32 4.61 1lpzA1 THR 48 HG23 0.19 0.02 0.01 -0.04 1.22 1.40 1lpzA1 LEU 49 H 0.02 0.22 0.18 -0.55 8.37 8.25 1lpzA1 LEU 49 HA 0.02 0.15 0.72 -0.75 4.35 4.49 1lpzA1 LEU 49 HB2 0.00 -0.00 -0.00 -0.04 1.64 1.59 1lpzA1 LEU 49 HB3 0.01 -0.01 0.10 -0.04 1.64 1.69 1lpzA1 LEU 49 HG 0.01 0.07 -0.08 -0.04 1.64 1.60 1lpzA1 LEU 49 HD13 -0.02 -0.00 0.06 -0.04 0.93 0.92 1lpzA1 LEU 49 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.84 1lpzA1 GLU 50 H 0.06 0.22 -0.14 -0.55 8.60 8.19 1lpzA1 GLU 50 HA 0.05 0.13 0.14 -0.75 4.29 3.85 1lpzA1 GLU 50 HB2 0.03 -0.00 0.06 -0.04 2.09 2.13 1lpzA1 GLU 50 HB3 0.02 0.18 0.14 -0.04 1.99 2.29 1lpzA1 GLU 50 HG2 -0.01 0.01 -0.38 -0.04 2.34 1.92 1lpzA1 GLU 50 HG3 -0.03 -0.02 -0.06 -0.04 2.34 2.20