============================================================================= 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 7 1.000 8.275 -6.595 2.005 -99.200 -91.000 PHE 14 1.000 1.847 -5.881 -4.591 -99.200 -91.000 TYR 36 0.840 7.440 -7.558 -2.311 -99.200 -91.000 HIS 56 0.900 -22.367 8.313 -2.824 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pzrA2 ALA 61 HA -0.05 -0.07 0.20 -0.75 4.34 3.67 1pzrA2 ALA 61 HB3 -0.07 0.01 -0.02 -0.04 1.41 1.29 1pzrA2 SER 62 H -0.06 0.09 0.10 -0.55 8.46 8.04 1pzrA2 SER 62 HA -0.07 0.10 0.48 -0.75 4.49 4.25 1pzrA2 SER 62 HB2 -0.06 -0.11 0.11 -0.04 3.95 3.85 1pzrA2 SER 62 HB3 -0.05 0.12 0.14 -0.04 3.93 4.11 1pzrA2 ASP 63 H -0.12 0.18 0.23 -0.55 8.40 8.14 1pzrA2 ASP 63 HA -0.46 0.21 0.48 -0.75 4.63 4.10 1pzrA2 ASP 63 HB2 -0.06 -0.03 0.14 -0.04 2.71 2.71 1pzrA2 ASP 63 HB3 -0.55 0.01 0.05 -0.04 2.70 2.17 1pzrA2 ASP 64 H -0.12 0.11 -0.08 -0.55 8.40 7.76 1pzrA2 ASP 64 HA 0.01 0.09 0.38 -0.75 4.63 4.35 1pzrA2 ASP 64 HB2 -0.04 0.02 -0.01 -0.04 2.71 2.65 1pzrA2 ASP 64 HB3 0.00 0.08 0.01 -0.04 2.70 2.75 1pzrA2 GLU 65 H -0.14 0.12 -0.45 -0.55 8.60 7.58 1pzrA2 GLU 65 HA -0.07 0.07 0.35 -0.75 4.29 3.89 1pzrA2 GLU 65 HB2 -0.07 -0.06 0.08 -0.04 2.09 1.99 1pzrA2 GLU 65 HB3 -0.12 0.23 0.04 -0.04 1.99 2.09 1pzrA2 GLU 65 HG2 -0.07 0.03 -0.18 -0.04 2.34 2.08 1pzrA2 GLU 65 HG3 -0.05 -0.01 0.05 -0.04 2.34 2.29 1pzrA2 LEU 66 H -0.30 0.26 -0.43 -0.55 8.37 7.35 1pzrA2 LEU 66 HA -0.12 0.11 0.56 -0.75 4.35 4.14 1pzrA2 LEU 66 HB2 -0.61 0.14 0.15 -0.04 1.64 1.28 1pzrA2 LEU 66 HB3 -0.21 -0.01 0.00 -0.04 1.64 1.38 1pzrA2 LEU 66 HG -0.20 0.02 -0.00 -0.04 1.64 1.42 1pzrA2 LEU 66 HD13 -0.09 0.00 -0.03 -0.04 0.93 0.77 1pzrA2 LEU 66 HD23 -0.20 -0.00 -0.04 -0.04 0.89 0.61 1pzrA2 PHE 67 H -0.45 0.50 0.02 -0.55 8.34 7.86 1pzrA2 PHE 67 HA -0.16 0.06 0.45 -0.75 4.62 4.22 1pzrA2 PHE 67 HB2 -0.40 -0.02 0.09 -0.04 3.15 2.78 1pzrA2 PHE 67 HB3 -1.35 -0.02 0.05 -0.04 3.06 1.70 1pzrA2 PHE 67 HD2 -0.28 -0.03 -0.17 -0.04 7.28 6.76 1pzrA2 PHE 67 HE2 -0.09 -0.01 -0.09 -0.04 7.38 7.15 1pzrA2 PHE 67 HZ -0.07 0.01 -0.05 -0.04 7.32 7.17 1pzrA2 SER 68 H -0.03 0.44 -0.48 -0.55 8.46 7.84 1pzrA2 SER 68 HA 0.05 0.05 0.44 -0.75 4.49 4.27 1pzrA2 SER 68 HB2 -0.01 0.05 0.06 -0.04 3.95 4.01 1pzrA2 SER 68 HB3 -0.02 0.14 0.14 -0.04 3.93 4.15 1pzrA2 MET 69 H -0.03 0.36 -0.10 -0.55 8.47 8.15 1pzrA2 MET 69 HA -0.02 0.06 0.40 -0.75 4.52 4.20 1pzrA2 MET 69 HB2 -0.03 -0.00 0.04 -0.04 2.15 2.12 1pzrA2 MET 69 HB3 -0.03 0.03 0.14 -0.04 2.03 2.13 1pzrA2 MET 69 HG2 -0.04 0.07 0.23 -0.04 2.63 2.84 1pzrA2 MET 69 HG3 -0.04 0.00 0.14 -0.04 2.56 2.62 1pzrA2 MET 69 HE3 -0.03 -0.01 0.08 -0.04 2.10 2.10 1pzrA2 LEU 70 H -0.06 0.27 -0.49 -0.55 8.37 7.54 1pzrA2 LEU 70 HA -0.48 0.03 0.43 -0.75 4.35 3.58 1pzrA2 LEU 70 HB2 -0.01 0.18 0.12 -0.04 1.64 1.88 1pzrA2 LEU 70 HB3 -1.27 -0.03 0.08 -0.04 1.64 0.37 1pzrA2 LEU 70 HG -0.02 0.29 0.14 -0.04 1.64 2.01 1pzrA2 LEU 70 HD13 0.34 -0.02 -0.05 -0.04 0.93 1.16 1pzrA2 LEU 70 HD23 -0.06 -0.01 0.01 -0.04 0.89 0.79 1pzrA2 ASP 71 H -0.03 0.30 -0.42 -0.55 8.40 7.70 1pzrA2 ASP 71 HA 0.00 0.00 0.38 -0.75 4.63 4.26 1pzrA2 ASP 71 HB2 0.13 0.01 0.19 -0.04 2.71 2.99 1pzrA2 ASP 71 HB3 0.04 0.27 0.23 -0.04 2.70 3.20 1pzrA2 GLN 72 H -0.03 0.39 -0.24 -0.55 8.47 8.04 1pzrA2 GLN 72 HA 0.02 0.09 0.57 -0.75 4.36 4.29 1pzrA2 GLN 72 HB2 -0.00 0.10 0.16 -0.04 2.15 2.36 1pzrA2 GLN 72 HB3 0.01 -0.02 0.03 -0.04 2.02 2.00 1pzrA2 GLN 72 HG2 0.01 -0.01 -0.00 -0.04 2.40 2.36 1pzrA2 GLN 72 HG3 0.01 0.07 -0.00 -0.04 2.39 2.42 1pzrA2 GLN 72 HE21 -0.00 0.00 -0.11 -0.04 6.97 6.82 1pzrA2 GLN 72 HE22 -0.00 -0.02 -0.04 -0.04 7.69 7.59 1pzrA2 ARG 73 H -0.04 0.45 -0.05 -0.55 8.46 8.27 1pzrA2 ARG 73 HA 0.07 0.06 0.50 -0.75 4.34 4.22 1pzrA2 ARG 73 HB2 -0.02 -0.00 0.19 -0.04 1.90 2.03 1pzrA2 ARG 73 HB3 0.15 -0.02 0.03 -0.04 1.80 1.92 1pzrA2 ARG 73 HG2 0.04 -0.02 0.03 -0.04 1.67 1.67 1pzrA2 ARG 73 HG3 -0.01 0.20 0.09 -0.04 1.67 1.91 1pzrA2 ARG 73 HD2 -0.00 -0.04 -0.09 -0.04 3.22 3.05 1pzrA2 ARG 73 HD3 0.06 -0.01 -0.01 -0.04 3.22 3.22 1pzrA2 PHE 74 H 0.08 0.69 -0.05 -0.55 8.34 8.52 1pzrA2 PHE 74 HA -0.02 0.04 0.42 -0.75 4.62 4.31 1pzrA2 PHE 74 HB2 -0.04 0.11 0.06 -0.04 3.15 3.24 1pzrA2 PHE 74 HB3 -0.07 -0.06 0.00 -0.04 3.06 2.90 1pzrA2 PHE 74 HD2 -0.12 -0.05 -0.14 -0.04 7.28 6.93 1pzrA2 PHE 74 HE2 -0.06 -0.06 -0.02 -0.04 7.38 7.20 1pzrA2 PHE 74 HZ 0.05 -0.03 0.07 -0.04 7.32 7.36 1pzrA2 GLY 75 H 0.11 0.05 -0.86 -0.55 8.43 7.18 1pzrA2 GLY 75 HA2 0.06 -0.02 0.31 -0.51 4.01 3.85 1pzrA2 GLY 75 HA3 0.05 0.03 0.27 -0.51 4.01 3.85 1pzrA2 GLY 76 H 0.06 0.23 -0.37 -0.55 8.43 7.81 1pzrA2 GLY 76 HA2 0.02 -0.10 0.40 -0.51 4.01 3.82 1pzrA2 GLY 76 HA3 0.03 0.02 0.28 -0.51 4.01 3.83 1pzrA2 GLY 77 H 0.01 0.04 0.18 -0.55 8.43 8.10 1pzrA2 GLY 77 HA2 -0.01 0.01 0.42 -0.51 4.01 3.93 1pzrA2 GLY 77 HA3 -0.01 0.18 0.42 -0.51 4.01 4.08 1pzrA2 GLU 78 H 0.00 0.32 0.15 -0.55 8.60 8.53 1pzrA2 GLU 78 HA 0.00 0.07 0.43 -0.75 4.29 4.03 1pzrA2 GLU 78 HB2 -0.00 0.13 0.29 -0.04 2.09 2.46 1pzrA2 GLU 78 HB3 -0.00 0.01 0.07 -0.04 1.99 2.04 1pzrA2 GLU 78 HG2 0.00 -0.17 -0.23 -0.04 2.34 1.91 1pzrA2 GLU 78 HG3 0.00 0.02 -0.04 -0.04 2.34 2.28 1pzrA2 ASP 79 H -0.01 0.57 0.43 -0.55 8.40 8.85 1pzrA2 ASP 79 HA -0.01 -0.01 0.36 -0.75 4.63 4.22 1pzrA2 ASP 79 HB2 -0.01 -0.01 0.11 -0.04 2.71 2.76 1pzrA2 ASP 79 HB3 -0.01 -0.04 -0.00 -0.04 2.70 2.61 1pzrA2 LEU 80 H -0.01 0.02 -0.46 -0.55 8.37 7.36 1pzrA2 LEU 80 HA -0.02 -0.07 0.36 -0.75 4.35 3.86 1pzrA2 LEU 80 HB2 -0.02 0.03 -0.06 -0.04 1.64 1.55 1pzrA2 LEU 80 HB3 -0.03 0.01 -0.08 -0.04 1.64 1.50 1pzrA2 LEU 80 HG -0.03 -0.05 -0.01 -0.04 1.64 1.51 1pzrA2 LEU 80 HD13 -0.05 0.03 -0.01 -0.04 0.93 0.85 1pzrA2 LEU 80 HD23 -0.04 -0.01 -0.03 -0.04 0.89 0.78 1pzrA2 LEU 81 H -0.01 -0.01 0.11 -0.55 8.37 7.91 1pzrA2 LEU 81 HA -0.01 0.17 0.44 -0.75 4.35 4.20 1pzrA2 LEU 81 HB2 -0.01 0.03 0.15 -0.04 1.64 1.78 1pzrA2 LEU 81 HB3 -0.01 -0.31 0.28 -0.04 1.64 1.56 1pzrA2 LEU 81 HG -0.01 -0.02 0.08 -0.04 1.64 1.65 1pzrA2 LEU 81 HD13 -0.00 0.04 0.03 -0.04 0.93 0.95 1pzrA2 LEU 81 HD23 -0.01 0.01 0.09 -0.04 0.89 0.94 1pzrA2 MET 82 H -0.00 0.03 0.15 -0.55 8.47 8.10 1pzrA2 MET 82 HA -0.00 0.09 0.36 -0.75 4.52 4.21 1pzrA2 MET 82 HB2 0.00 0.34 -0.05 -0.04 2.15 2.40 1pzrA2 MET 82 HB3 0.00 -0.10 -0.08 -0.04 2.03 1.82 1pzrA2 MET 82 HG2 0.01 -0.01 -0.05 -0.04 2.63 2.54 1pzrA2 MET 82 HG3 0.01 -0.08 -0.19 -0.04 2.56 2.26 1pzrA2 MET 82 HE3 0.00 -0.03 0.03 -0.04 2.10 2.07 1pzrA2 SER 83 H 0.00 0.03 0.17 -0.55 8.46 8.12 1pzrA2 SER 83 HA 0.01 0.04 0.43 -0.75 4.49 4.21 1pzrA2 SER 83 HB2 0.00 0.06 0.08 -0.04 3.95 4.05 1pzrA2 SER 83 HB3 0.00 0.03 0.14 -0.04 3.93 4.06 1pzrA2 GLY 84 H 0.01 0.16 0.16 -0.55 8.43 8.21 1pzrA2 GLY 84 HA2 0.00 0.11 0.40 -0.51 4.01 4.01 1pzrA2 GLY 84 HA3 0.00 -0.00 0.39 -0.51 4.01 3.89 1pzrA2 ASP 85 H 0.01 0.12 0.05 -0.55 8.40 8.03 1pzrA2 ASP 85 HA 0.01 0.14 0.46 -0.75 4.63 4.48 1pzrA2 ASP 85 HB2 0.01 0.19 -0.11 -0.04 2.71 2.76 1pzrA2 ASP 85 HB3 0.00 -0.05 0.02 -0.04 2.70 2.64 1pzrA2 ASN 86 H 0.02 0.12 0.09 -0.55 8.53 8.22 1pzrA2 ASN 86 HA 0.02 -0.02 0.47 -0.75 4.76 4.48 1pzrA2 ASN 86 HB2 0.04 -0.01 -0.02 -0.04 2.88 2.85 1pzrA2 ASN 86 HB3 0.03 0.03 0.07 -0.04 2.79 2.89 1pzrA2 ASN 86 HD21 0.05 -0.03 -0.13 -0.04 7.03 6.88 1pzrA2 ASN 86 HD22 0.05 0.03 -0.06 -0.04 7.74 7.72 1pzrA2 GLY 87 H 0.02 0.00 0.18 -0.55 8.43 8.08 1pzrA2 GLY 87 HA2 0.02 0.14 0.55 -0.51 4.01 4.20 1pzrA2 GLY 87 HA3 0.01 0.09 0.30 -0.51 4.01 3.91 1pzrA2 MET 88 H 0.01 0.11 0.21 -0.55 8.47 8.25 1pzrA2 MET 88 HA 0.01 0.17 0.54 -0.75 4.52 4.50 1pzrA2 MET 88 HB2 0.01 -0.13 0.13 -0.04 2.15 2.12 1pzrA2 MET 88 HB3 0.01 -0.01 0.14 -0.04 2.03 2.13 1pzrA2 MET 88 HG2 0.01 0.08 0.07 -0.04 2.63 2.75 1pzrA2 MET 88 HG3 0.01 0.02 0.13 -0.04 2.56 2.68 1pzrA2 MET 88 HE3 0.01 0.03 0.02 -0.04 2.10 2.12 1pzrA2 THR 89 H 0.02 0.22 0.22 -0.55 8.28 8.18 1pzrA2 THR 89 HA 0.03 0.12 0.40 -0.75 4.39 4.19 1pzrA2 THR 89 HB 0.03 -0.02 0.16 -0.04 4.32 4.44 1pzrA2 THR 89 HG23 0.05 0.01 -0.01 -0.04 1.22 1.23 1pzrA2 GLU 90 H 0.02 0.11 -0.10 -0.55 8.60 8.08 1pzrA2 GLU 90 HA 0.02 0.11 0.31 -0.75 4.29 3.98 1pzrA2 GLU 90 HB2 0.01 -0.08 0.06 -0.04 2.09 2.04 1pzrA2 GLU 90 HB3 0.01 0.10 -0.09 -0.04 1.99 1.97 1pzrA2 GLU 90 HG2 0.02 0.07 0.01 -0.04 2.34 2.40 1pzrA2 GLU 90 HG3 0.02 -0.05 0.05 -0.04 2.34 2.32 1pzrA2 GLU 91 H 0.01 0.03 -0.33 -0.55 8.60 7.76 1pzrA2 GLU 91 HA 0.01 0.09 0.33 -0.75 4.29 3.96 1pzrA2 GLU 91 HB2 0.01 -0.02 0.15 -0.04 2.09 2.18 1pzrA2 GLU 91 HB3 0.01 0.14 0.14 -0.04 1.99 2.25 1pzrA2 GLU 91 HG2 0.01 -0.07 0.05 -0.04 2.34 2.29 1pzrA2 GLU 91 HG3 0.02 0.05 -0.18 -0.04 2.34 2.19 1pzrA2 LYS 92 H 0.00 0.40 -0.25 -0.55 8.42 8.02 1pzrA2 LYS 92 HA 0.11 0.05 0.47 -0.75 4.32 4.19 1pzrA2 LYS 92 HB2 -0.04 0.02 0.08 -0.04 1.87 1.89 1pzrA2 LYS 92 HB3 -0.14 0.09 0.16 -0.04 1.79 1.86 1pzrA2 LYS 92 HG2 -1.51 -0.01 -0.11 -0.04 1.46 -0.21 1pzrA2 LYS 92 HG3 -0.34 0.01 0.03 -0.04 1.46 1.11 1pzrA2 LYS 92 HD2 0.08 -0.01 -0.04 -0.04 1.69 1.68 1pzrA2 LYS 92 HD3 -0.02 -0.03 -0.07 -0.04 1.68 1.52 1pzrA2 LYS 92 HE2 0.01 0.03 -0.07 -0.04 2.99 2.91 1pzrA2 LYS 92 HE3 0.04 -0.01 -0.05 -0.04 2.99 2.93 1pzrA2 LEU 93 H -0.04 0.68 0.05 -0.55 8.37 8.52 1pzrA2 LEU 93 HA -0.04 -0.04 0.34 -0.75 4.35 3.85 1pzrA2 LEU 93 HB2 0.02 0.02 0.10 -0.04 1.64 1.75 1pzrA2 LEU 93 HB3 0.05 -0.02 0.04 -0.04 1.64 1.67 1pzrA2 LEU 93 HG 0.05 0.27 -0.00 -0.04 1.64 1.91 1pzrA2 LEU 93 HD13 0.06 -0.03 -0.10 -0.04 0.93 0.83 1pzrA2 LEU 93 HD23 0.19 -0.02 -0.01 -0.04 0.89 1.01 1pzrA2 ARG 94 H 0.01 0.40 -0.71 -0.55 8.46 7.61 1pzrA2 ARG 94 HA 0.01 0.03 0.52 -0.75 4.34 4.15 1pzrA2 ARG 94 HB2 0.00 -0.04 -0.04 -0.04 1.90 1.79 1pzrA2 ARG 94 HB3 -0.00 0.17 0.16 -0.04 1.80 2.08 1pzrA2 ARG 94 HG2 -0.02 0.01 -0.20 -0.04 1.67 1.43 1pzrA2 ARG 94 HG3 -0.00 -0.02 0.02 -0.04 1.67 1.62 1pzrA2 ARG 94 HD2 -0.00 -0.05 -0.05 -0.04 3.22 3.07 1pzrA2 ARG 94 HD3 -0.01 -0.00 -0.03 -0.04 3.22 3.14 1pzrA2 ARG 95 H -0.00 0.41 0.06 -0.55 8.46 8.38 1pzrA2 ARG 95 HA -0.07 0.11 0.59 -0.75 4.34 4.22 1pzrA2 ARG 95 HB2 -0.21 0.03 0.00 -0.04 1.90 1.68 1pzrA2 ARG 95 HB3 -0.10 0.01 0.09 -0.04 1.80 1.77 1pzrA2 ARG 95 HG2 -0.01 0.25 0.35 -0.04 1.67 2.22 1pzrA2 ARG 95 HG3 -0.38 -0.12 0.22 -0.04 1.67 1.35 1pzrA2 ARG 95 HD2 0.01 -0.08 0.03 -0.04 3.22 3.14 1pzrA2 ARG 95 HD3 -0.27 0.04 0.00 -0.04 3.22 2.95 1pzrA2 TYR 96 H 0.03 0.48 0.14 -0.55 8.29 8.39 1pzrA2 TYR 96 HA 0.36 0.05 0.36 -0.75 4.56 4.58 1pzrA2 TYR 96 HB2 -0.45 0.06 0.03 -0.04 3.06 2.65 1pzrA2 TYR 96 HB3 -0.06 -0.01 -0.01 -0.04 2.98 2.85 1pzrA2 TYR 96 HD2 -0.24 0.23 0.14 -0.04 7.15 7.24 1pzrA2 TYR 96 HE2 -0.11 0.12 0.04 -0.04 6.85 6.86 1pzrA2 LEU 97 H 0.10 0.25 -0.46 -0.55 8.37 7.72 1pzrA2 LEU 97 HA 0.15 0.04 0.48 -0.75 4.35 4.26 1pzrA2 LEU 97 HB2 0.10 -0.07 0.12 -0.04 1.64 1.74 1pzrA2 LEU 97 HB3 0.06 0.31 0.23 -0.04 1.64 2.19 1pzrA2 LEU 97 HG 0.04 0.01 -0.21 -0.04 1.64 1.45 1pzrA2 LEU 97 HD13 0.07 -0.03 -0.04 -0.04 0.93 0.90 1pzrA2 LEU 97 HD23 0.05 -0.00 -0.00 -0.04 0.89 0.89 1pzrA2 LYS 98 H 0.03 0.38 -0.09 -0.55 8.42 8.18 1pzrA2 LYS 98 HA 0.00 -0.02 0.36 -0.75 4.32 3.91 1pzrA2 LYS 98 HB2 -0.01 0.05 0.24 -0.04 1.87 2.10 1pzrA2 LYS 98 HB3 -0.04 0.08 0.22 -0.04 1.79 2.01 1pzrA2 LYS 98 HG2 -0.05 -0.01 -0.11 -0.04 1.46 1.24 1pzrA2 LYS 98 HG3 -0.03 -0.05 0.09 -0.04 1.46 1.44 1pzrA2 LYS 98 HD2 -0.03 -0.01 0.03 -0.04 1.69 1.64 1pzrA2 LYS 98 HD3 -0.05 0.00 -0.00 -0.04 1.68 1.59 1pzrA2 LYS 98 HE2 -0.03 -0.02 0.01 -0.04 2.99 2.92 1pzrA2 LYS 98 HE3 -0.03 -0.02 -0.00 -0.04 2.99 2.89 1pzrA2 ARG 99 H -0.02 0.50 -0.57 -0.55 8.46 7.82 1pzrA2 ARG 99 HA -0.20 0.05 0.56 -0.75 4.34 3.99 1pzrA2 ARG 99 HB2 -0.13 0.06 0.14 -0.04 1.90 1.94 1pzrA2 ARG 99 HB3 -1.17 -0.04 -0.01 -0.04 1.80 0.53 1pzrA2 ARG 99 HG2 -0.20 0.16 0.06 -0.04 1.67 1.65 1pzrA2 ARG 99 HG3 -0.49 -0.04 -0.06 -0.04 1.67 1.03 1pzrA2 ARG 99 HD2 -0.44 0.01 0.00 -0.04 3.22 2.75 1pzrA2 ARG 99 HD3 -0.22 -0.03 -0.07 -0.04 3.22 2.85 1pzrA2 THR 100 H 0.24 0.69 0.14 -0.55 8.28 8.80 1pzrA2 THR 100 HA 0.26 -0.04 0.38 -0.75 4.39 4.24 1pzrA2 THR 100 HB 0.18 -0.07 0.11 -0.04 4.32 4.50 1pzrA2 THR 100 HG23 0.45 -0.03 0.12 -0.04 1.22 1.72 1pzrA2 VAL 101 H 0.05 0.54 -0.67 -0.55 8.24 7.61 1pzrA2 VAL 101 HA 0.04 0.03 0.47 -0.75 4.13 3.92 1pzrA2 VAL 101 HB 0.01 0.18 0.09 -0.04 2.12 2.36 1pzrA2 VAL 101 HG13 0.01 -0.02 -0.07 -0.04 0.97 0.85 1pzrA2 VAL 101 HG23 0.04 0.07 -0.06 -0.04 0.95 0.96 1pzrA2 THR 102 H -0.02 0.46 0.04 -0.55 8.28 8.22 1pzrA2 THR 102 HA -0.01 0.08 0.55 -0.75 4.39 4.26 1pzrA2 THR 102 HB -0.06 0.14 0.22 -0.04 4.32 4.58 1pzrA2 THR 102 HG23 -0.04 -0.01 -0.08 -0.04 1.22 1.06 1pzrA2 GLU 103 H -0.01 0.76 -0.06 -0.55 8.60 8.74 1pzrA2 GLU 103 HA 0.00 0.06 0.39 -0.75 4.29 3.98 1pzrA2 GLU 103 HB2 0.13 -0.05 0.13 -0.04 2.09 2.26 1pzrA2 GLU 103 HB3 0.17 -0.02 -0.02 -0.04 1.99 2.07 1pzrA2 GLU 103 HG2 -0.20 0.25 -0.17 -0.04 2.34 2.17 1pzrA2 GLU 103 HG3 -0.11 -0.07 -0.28 -0.04 2.34 1.83 1pzrA2 LEU 104 H 0.05 0.60 -0.31 -0.55 8.37 8.18 1pzrA2 LEU 104 HA 0.05 0.01 0.59 -0.75 4.35 4.24 1pzrA2 LEU 104 HB2 0.04 -0.09 0.11 -0.04 1.64 1.66 1pzrA2 LEU 104 HB3 0.06 0.09 0.19 -0.04 1.64 1.94 1pzrA2 LEU 104 HG 0.04 0.29 0.35 -0.04 1.64 2.27 1pzrA2 LEU 104 HD13 0.02 -0.04 -0.27 -0.04 0.93 0.61 1pzrA2 LEU 104 HD23 0.05 -0.06 -0.00 -0.04 0.89 0.83 1pzrA2 ASP 105 H 0.02 0.37 -0.34 -0.55 8.40 7.90 1pzrA2 ASP 105 HA 0.01 0.01 0.42 -0.75 4.63 4.32 1pzrA2 ASP 105 HB2 0.01 0.16 0.20 -0.04 2.71 3.04 1pzrA2 ASP 105 HB3 -0.00 0.02 0.18 -0.04 2.70 2.86 1pzrA2 SER 106 H 0.01 0.13 -0.88 -0.55 8.46 7.18 1pzrA2 SER 106 HA 0.00 0.12 0.70 -0.75 4.49 4.55 1pzrA2 SER 106 HB2 -0.01 0.10 0.08 -0.04 3.95 4.08 1pzrA2 SER 106 HB3 0.01 0.10 0.26 -0.04 3.93 4.26 1pzrA2 VAL 107 H 0.02 0.62 0.16 -0.55 8.24 8.49 1pzrA2 VAL 107 HA 0.02 0.03 0.42 -0.75 4.13 3.85 1pzrA2 VAL 107 HB 0.03 -0.02 0.07 -0.04 2.12 2.15 1pzrA2 VAL 107 HG13 0.04 0.06 0.11 -0.04 0.97 1.14 1pzrA2 VAL 107 HG23 0.03 0.01 0.16 -0.04 0.95 1.11 1pzrA2 THR 108 H 0.02 0.48 -0.25 -0.55 8.28 7.98 1pzrA2 THR 108 HA 0.02 -0.01 0.42 -0.75 4.39 4.06 1pzrA2 THR 108 HB 0.02 0.27 0.18 -0.04 4.32 4.75 1pzrA2 THR 108 HG23 0.01 -0.04 -0.12 -0.04 1.22 1.02 1pzrA2 ALA 109 H 0.01 0.15 -0.77 -0.55 8.40 7.24 1pzrA2 ALA 109 HA 0.00 0.02 0.50 -0.75 4.34 4.11 1pzrA2 ALA 109 HB3 0.00 0.12 0.20 -0.04 1.41 1.68 1pzrA2 ARG 110 H 0.01 0.51 -0.05 -0.55 8.46 8.37 1pzrA2 ARG 110 HA 0.00 0.12 0.67 -0.75 4.34 4.38 1pzrA2 ARG 110 HB2 0.01 0.04 0.12 -0.04 1.90 2.02 1pzrA2 ARG 110 HB3 0.01 -0.03 0.01 -0.04 1.80 1.75 1pzrA2 ARG 110 HG2 0.01 -0.03 -0.02 -0.04 1.67 1.58 1pzrA2 ARG 110 HG3 0.00 -0.01 0.00 -0.04 1.67 1.63 1pzrA2 ARG 110 HD2 0.00 -0.12 -0.23 -0.04 3.22 2.83 1pzrA2 ARG 110 HD3 0.01 0.13 -0.09 -0.04 3.22 3.22 1pzrA2 LEU 111 H 0.01 0.61 -0.04 -0.55 8.37 8.41 1pzrA2 LEU 111 HA 0.02 0.04 0.43 -0.75 4.35 4.09 1pzrA2 LEU 111 HB2 0.02 0.15 0.15 -0.04 1.64 1.92 1pzrA2 LEU 111 HB3 0.02 0.05 0.10 -0.04 1.64 1.76 1pzrA2 LEU 111 HG 0.02 -0.01 0.04 -0.04 1.64 1.64 1pzrA2 LEU 111 HD13 0.02 -0.00 -0.02 -0.04 0.93 0.88 1pzrA2 LEU 111 HD23 0.02 -0.01 -0.22 -0.04 0.89 0.64 1pzrA2 ARG 112 H 0.01 0.36 -0.29 -0.55 8.46 7.99 1pzrA2 ARG 112 HA 0.02 -0.04 0.33 -0.75 4.34 3.90 1pzrA2 ARG 112 HB2 -0.00 -0.04 0.04 -0.04 1.90 1.85 1pzrA2 ARG 112 HB3 0.01 0.04 0.12 -0.04 1.80 1.93 1pzrA2 ARG 112 HG2 0.00 0.13 -0.04 -0.04 1.67 1.73 1pzrA2 ARG 112 HG3 -0.01 -0.00 -0.12 -0.04 1.67 1.49 1pzrA2 ARG 112 HD2 -0.01 0.05 0.08 -0.04 3.22 3.30 1pzrA2 ARG 112 HD3 -0.02 -0.08 -0.01 -0.04 3.22 3.07 1pzrA2 GLU 113 H 0.01 0.21 -0.68 -0.55 8.60 7.59 1pzrA2 GLU 113 HA 0.01 0.09 0.56 -0.75 4.29 4.20 1pzrA2 GLU 113 HB2 -0.01 -0.05 0.04 -0.04 2.09 2.02 1pzrA2 GLU 113 HB3 0.01 0.14 0.09 -0.04 1.99 2.19 1pzrA2 GLU 113 HG2 0.02 0.05 -0.19 -0.04 2.34 2.18 1pzrA2 GLU 113 HG3 0.01 -0.02 0.06 -0.04 2.34 2.34 1pzrA2 VAL 114 H 0.02 0.17 -0.13 -0.55 8.24 7.75 1pzrA2 VAL 114 HA 0.03 0.01 0.42 -0.75 4.13 3.83 1pzrA2 VAL 114 HB 0.02 0.01 0.20 -0.04 2.12 2.31 1pzrA2 VAL 114 HG13 0.02 -0.03 -0.04 -0.04 0.97 0.88 1pzrA2 VAL 114 HG23 0.02 0.07 0.02 -0.04 0.95 1.02 1pzrA2 GLU 115 H 0.04 0.55 -0.15 -0.55 8.60 8.49 1pzrA2 GLU 115 HA 0.03 0.02 0.37 -0.75 4.29 3.96 1pzrA2 GLU 115 HB2 0.04 -0.29 0.20 -0.04 2.09 2.00 1pzrA2 GLU 115 HB3 0.03 -0.01 0.07 -0.04 1.99 2.03 1pzrA2 GLU 115 HG2 0.03 0.20 -0.02 -0.04 2.34 2.52 1pzrA2 GLU 115 HG3 0.05 0.28 0.07 -0.04 2.34 2.70 1pzrA2 HIS 116 H 0.09 0.03 0.07 -0.55 8.41 8.05 1pzrA2 HIS 116 HA 0.00 -0.12 0.42 -0.75 4.63 4.19 1pzrA2 HIS 116 HB2 0.00 0.07 0.06 -0.04 3.26 3.35 1pzrA2 HIS 116 HB3 0.00 0.38 -0.26 -0.04 3.20 3.28 1pzrA2 HIS 116 HD2 0.00 0.02 0.01 -0.04 6.97 6.96 1pzrA2 HIS 116 HE1 0.00 -0.07 -0.04 -0.04 7.75 7.60 1pzrA2 ARG 117 H -0.05 0.05 0.08 -0.55 8.46 8.00 1pzrA2 ARG 117 HA -0.09 -0.04 0.27 -0.75 4.34 3.72 1pzrA2 ARG 117 HB2 -0.34 0.52 0.02 -0.04 1.90 2.06 1pzrA2 ARG 117 HB3 -0.15 -0.06 0.14 -0.04 1.80 1.68 1pzrA2 ARG 117 HG2 -0.16 -0.06 -0.01 -0.04 1.67 1.39 1pzrA2 ARG 117 HG3 -0.56 -0.08 -0.30 -0.04 1.67 0.69 1pzrA2 ARG 117 HD2 -0.39 0.16 -0.09 -0.04 3.22 2.86 1pzrA2 ARG 117 HD3 -0.15 -0.04 -0.03 -0.04 3.22 2.96 1pzrA2 ALA 118 H -0.02 -0.15 -0.65 -0.55 8.40 7.04 1pzrA2 ALA 118 HA -0.00 -0.06 0.14 -0.75 4.34 3.66 1pzrA2 ALA 118 HB3 -0.01 -0.02 -0.01 -0.04 1.41 1.33 1pzrA2 GLY 119 H -0.02 0.64 -0.46 -0.55 8.43 8.04 1pzrA2 GLY 119 HA2 -0.00 -0.06 0.39 -0.51 4.01 3.83 1pzrA2 GLY 119 HA3 -0.02 -0.11 0.39 -0.51 4.01 3.76 1pzrA2 GLU 120 H -0.01 -0.01 0.07 -0.55 8.60 8.09 1pzrA2 GLU 120 HA 0.03 0.10 0.28 -0.75 4.29 3.96 1pzrA2 GLU 120 HB2 -0.00 -0.02 0.11 -0.04 2.09 2.14 1pzrA2 GLU 120 HB3 0.03 -0.01 0.10 -0.04 1.99 2.06 1pzrA2 GLU 120 HG2 0.01 0.02 0.04 -0.04 2.34 2.37 1pzrA2 GLU 120 HG3 0.00 -0.02 0.09 -0.04 2.34 2.37