============================================================================= 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 8.304 -6.616 2.017 -99.200 -91.000 PHE 14 1.000 1.641 -5.762 -4.275 -99.200 -91.000 TYR 36 0.840 7.436 -7.703 -2.250 -99.200 -91.000 HIS 56 0.900 -22.437 7.111 -4.356 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pzrA4 ALA 61 HA -0.04 -0.10 0.22 -0.75 4.34 3.67 1pzrA4 ALA 61 HB3 -0.06 0.01 -0.02 -0.04 1.41 1.30 1pzrA4 SER 62 H -0.06 0.09 0.10 -0.55 8.46 8.05 1pzrA4 SER 62 HA -0.06 0.10 0.46 -0.75 4.49 4.24 1pzrA4 SER 62 HB2 -0.06 -0.07 0.09 -0.04 3.95 3.87 1pzrA4 SER 62 HB3 -0.05 -0.08 0.13 -0.04 3.93 3.89 1pzrA4 ASP 63 H -0.10 0.17 0.23 -0.55 8.40 8.15 1pzrA4 ASP 63 HA -0.42 0.22 0.51 -0.75 4.63 4.19 1pzrA4 ASP 63 HB2 -0.03 -0.04 0.15 -0.04 2.71 2.74 1pzrA4 ASP 63 HB3 -0.52 0.00 0.06 -0.04 2.70 2.20 1pzrA4 ASP 64 H -0.09 0.12 -0.04 -0.55 8.40 7.84 1pzrA4 ASP 64 HA 0.05 0.07 0.38 -0.75 4.63 4.37 1pzrA4 ASP 64 HB2 -0.02 0.05 -0.02 -0.04 2.71 2.67 1pzrA4 ASP 64 HB3 0.02 0.07 0.02 -0.04 2.70 2.77 1pzrA4 GLU 65 H -0.12 0.13 -0.48 -0.55 8.60 7.58 1pzrA4 GLU 65 HA -0.06 0.07 0.34 -0.75 4.29 3.89 1pzrA4 GLU 65 HB2 -0.07 -0.05 0.06 -0.04 2.09 2.00 1pzrA4 GLU 65 HB3 -0.11 0.22 0.02 -0.04 1.99 2.08 1pzrA4 GLU 65 HG2 -0.07 0.02 -0.17 -0.04 2.34 2.09 1pzrA4 GLU 65 HG3 -0.05 -0.01 0.05 -0.04 2.34 2.29 1pzrA4 LEU 66 H -0.29 0.27 -0.44 -0.55 8.37 7.36 1pzrA4 LEU 66 HA -0.13 0.11 0.56 -0.75 4.35 4.13 1pzrA4 LEU 66 HB2 -0.63 0.15 0.17 -0.04 1.64 1.30 1pzrA4 LEU 66 HB3 -0.25 -0.02 -0.00 -0.04 1.64 1.33 1pzrA4 LEU 66 HG -0.14 0.00 -0.00 -0.04 1.64 1.46 1pzrA4 LEU 66 HD13 -0.19 -0.01 -0.04 -0.04 0.93 0.65 1pzrA4 LEU 66 HD23 -0.18 0.01 -0.01 -0.04 0.89 0.67 1pzrA4 PHE 67 H -0.45 0.53 0.05 -0.55 8.34 7.91 1pzrA4 PHE 67 HA -0.13 0.05 0.45 -0.75 4.62 4.24 1pzrA4 PHE 67 HB2 -0.39 -0.01 0.10 -0.04 3.15 2.81 1pzrA4 PHE 67 HB3 -1.38 -0.03 0.07 -0.04 3.06 1.67 1pzrA4 PHE 67 HD2 -0.25 -0.03 -0.16 -0.04 7.28 6.80 1pzrA4 PHE 67 HE2 -0.08 -0.01 -0.07 -0.04 7.38 7.18 1pzrA4 PHE 67 HZ -0.06 0.02 -0.04 -0.04 7.32 7.19 1pzrA4 SER 68 H -0.02 0.46 -0.48 -0.55 8.46 7.87 1pzrA4 SER 68 HA 0.07 0.03 0.45 -0.75 4.49 4.28 1pzrA4 SER 68 HB2 0.01 0.04 0.05 -0.04 3.95 4.00 1pzrA4 SER 68 HB3 -0.02 0.15 0.13 -0.04 3.93 4.14 1pzrA4 MET 69 H -0.03 0.38 -0.09 -0.55 8.47 8.18 1pzrA4 MET 69 HA -0.04 0.06 0.38 -0.75 4.52 4.18 1pzrA4 MET 69 HB2 -0.05 0.01 0.04 -0.04 2.15 2.10 1pzrA4 MET 69 HB3 -0.04 0.04 0.14 -0.04 2.03 2.13 1pzrA4 MET 69 HG2 -0.06 0.07 0.25 -0.04 2.63 2.85 1pzrA4 MET 69 HG3 -0.06 -0.02 0.14 -0.04 2.56 2.58 1pzrA4 MET 69 HE3 -0.04 0.00 0.07 -0.04 2.10 2.09 1pzrA4 LEU 70 H -0.07 0.30 -0.50 -0.55 8.37 7.55 1pzrA4 LEU 70 HA -0.60 0.04 0.41 -0.75 4.35 3.45 1pzrA4 LEU 70 HB2 0.03 0.20 0.12 -0.04 1.64 1.94 1pzrA4 LEU 70 HB3 -1.34 -0.04 0.07 -0.04 1.64 0.29 1pzrA4 LEU 70 HG -0.04 0.28 0.14 -0.04 1.64 1.97 1pzrA4 LEU 70 HD13 0.40 -0.03 -0.06 -0.04 0.93 1.20 1pzrA4 LEU 70 HD23 -0.11 -0.01 0.01 -0.04 0.89 0.75 1pzrA4 ASP 71 H -0.02 0.33 -0.40 -0.55 8.40 7.77 1pzrA4 ASP 71 HA 0.03 -0.01 0.38 -0.75 4.63 4.28 1pzrA4 ASP 71 HB2 0.15 0.03 0.19 -0.04 2.71 3.03 1pzrA4 ASP 71 HB3 0.04 0.29 0.19 -0.04 2.70 3.18 1pzrA4 GLN 72 H -0.05 0.41 -0.39 -0.55 8.47 7.90 1pzrA4 GLN 72 HA 0.01 -0.04 0.65 -0.75 4.36 4.23 1pzrA4 GLN 72 HB2 -0.01 -0.03 0.08 -0.04 2.15 2.14 1pzrA4 GLN 72 HB3 -0.02 0.16 0.15 -0.04 2.02 2.26 1pzrA4 GLN 72 HG2 -0.00 -0.01 -0.01 -0.04 2.40 2.34 1pzrA4 GLN 72 HG3 0.01 0.04 -0.06 -0.04 2.39 2.34 1pzrA4 GLN 72 HE21 0.01 0.02 -0.04 -0.04 6.97 6.91 1pzrA4 GLN 72 HE22 0.00 -0.02 -0.03 -0.04 7.69 7.60 1pzrA4 ARG 73 H -0.09 0.41 -0.01 -0.55 8.46 8.21 1pzrA4 ARG 73 HA 0.04 0.14 0.55 -0.75 4.34 4.32 1pzrA4 ARG 73 HB2 -0.12 -0.02 0.17 -0.04 1.90 1.89 1pzrA4 ARG 73 HB3 0.12 -0.00 -0.02 -0.04 1.80 1.85 1pzrA4 ARG 73 HG2 0.01 -0.04 -0.01 -0.04 1.67 1.59 1pzrA4 ARG 73 HG3 0.02 0.02 0.01 -0.04 1.67 1.69 1pzrA4 ARG 73 HD2 -0.02 -0.14 -0.08 -0.04 3.22 2.94 1pzrA4 ARG 73 HD3 -0.07 0.15 -0.01 -0.04 3.22 3.25 1pzrA4 PHE 74 H -0.00 0.72 0.03 -0.55 8.34 8.53 1pzrA4 PHE 74 HA -0.01 0.05 0.43 -0.75 4.62 4.34 1pzrA4 PHE 74 HB2 -0.03 0.06 0.06 -0.04 3.15 3.20 1pzrA4 PHE 74 HB3 -0.06 -0.06 0.06 -0.04 3.06 2.95 1pzrA4 PHE 74 HD2 -0.10 -0.02 -0.15 -0.04 7.28 6.97 1pzrA4 PHE 74 HE2 0.00 -0.04 -0.01 -0.04 7.38 7.29 1pzrA4 PHE 74 HZ 0.07 -0.04 0.07 -0.04 7.32 7.38 1pzrA4 GLY 75 H 0.10 -0.05 -0.80 -0.55 8.43 7.14 1pzrA4 GLY 75 HA2 0.05 0.07 0.33 -0.51 4.01 3.95 1pzrA4 GLY 75 HA3 0.06 0.01 0.26 -0.51 4.01 3.83 1pzrA4 GLY 76 H 0.04 0.20 0.21 -0.55 8.43 8.34 1pzrA4 GLY 76 HA2 0.02 -0.18 0.50 -0.51 4.01 3.84 1pzrA4 GLY 76 HA3 0.02 0.10 0.55 -0.51 4.01 4.18 1pzrA4 GLY 77 H 0.03 0.19 -0.13 -0.55 8.43 7.98 1pzrA4 GLY 77 HA2 0.02 -0.07 0.38 -0.51 4.01 3.82 1pzrA4 GLY 77 HA3 0.02 0.17 0.32 -0.51 4.01 4.00 1pzrA4 GLU 78 H 0.02 0.09 0.09 -0.55 8.60 8.25 1pzrA4 GLU 78 HA 0.03 -0.04 0.35 -0.75 4.29 3.88 1pzrA4 GLU 78 HB2 0.02 0.04 0.05 -0.04 2.09 2.16 1pzrA4 GLU 78 HB3 0.02 0.00 0.03 -0.04 1.99 2.00 1pzrA4 GLU 78 HG2 0.03 -0.03 0.02 -0.04 2.34 2.33 1pzrA4 GLU 78 HG3 0.02 -0.01 0.06 -0.04 2.34 2.37 1pzrA4 ASP 79 H 0.02 0.03 0.02 -0.55 8.40 7.92 1pzrA4 ASP 79 HA 0.01 0.06 0.39 -0.75 4.63 4.34 1pzrA4 ASP 79 HB2 0.01 0.37 -0.08 -0.04 2.71 2.97 1pzrA4 ASP 79 HB3 0.01 -0.25 0.01 -0.04 2.70 2.43 1pzrA4 LEU 80 H 0.01 0.16 0.06 -0.55 8.37 8.04 1pzrA4 LEU 80 HA -0.01 -0.03 0.40 -0.75 4.35 3.95 1pzrA4 LEU 80 HB2 0.01 0.36 -0.10 -0.04 1.64 1.88 1pzrA4 LEU 80 HB3 0.01 -0.09 0.04 -0.04 1.64 1.56 1pzrA4 LEU 80 HG 0.04 -0.11 -0.09 -0.04 1.64 1.44 1pzrA4 LEU 80 HD13 0.05 0.01 -0.06 -0.04 0.93 0.88 1pzrA4 LEU 80 HD23 0.05 -0.00 0.04 -0.04 0.89 0.94 1pzrA4 LEU 81 H -0.03 0.07 0.13 -0.55 8.37 8.00 1pzrA4 LEU 81 HA -0.02 0.16 0.45 -0.75 4.35 4.19 1pzrA4 LEU 81 HB2 -0.03 -0.04 0.13 -0.04 1.64 1.65 1pzrA4 LEU 81 HB3 -0.03 0.05 0.06 -0.04 1.64 1.67 1pzrA4 LEU 81 HG -0.06 -0.08 0.08 -0.04 1.64 1.54 1pzrA4 LEU 81 HD13 -0.06 0.01 0.02 -0.04 0.93 0.86 1pzrA4 LEU 81 HD23 -0.04 0.03 -0.01 -0.04 0.89 0.83 1pzrA4 MET 82 H -0.01 -0.01 -0.09 -0.55 8.47 7.81 1pzrA4 MET 82 HA 0.00 -0.05 0.29 -0.75 4.52 4.02 1pzrA4 MET 82 HB2 -0.00 0.31 0.28 -0.04 2.15 2.70 1pzrA4 MET 82 HB3 0.00 -0.06 0.02 -0.04 2.03 1.95 1pzrA4 MET 82 HG2 0.01 -0.10 -0.08 -0.04 2.63 2.42 1pzrA4 MET 82 HG3 0.00 0.17 -0.55 -0.04 2.56 2.13 1pzrA4 MET 82 HE3 -0.00 0.02 -0.01 -0.04 2.10 2.07 1pzrA4 SER 83 H -0.01 0.55 -0.67 -0.55 8.46 7.79 1pzrA4 SER 83 HA -0.01 0.04 0.43 -0.75 4.49 4.20 1pzrA4 SER 83 HB2 -0.01 -0.03 0.03 -0.04 3.95 3.90 1pzrA4 SER 83 HB3 -0.01 0.01 0.01 -0.04 3.93 3.90 1pzrA4 GLY 84 H -0.01 0.24 0.17 -0.55 8.43 8.28 1pzrA4 GLY 84 HA2 -0.01 0.08 0.29 -0.51 4.01 3.86 1pzrA4 GLY 84 HA3 -0.01 -0.04 0.42 -0.51 4.01 3.87 1pzrA4 ASP 85 H -0.00 0.04 0.07 -0.55 8.40 7.96 1pzrA4 ASP 85 HA -0.00 0.14 0.43 -0.75 4.63 4.44 1pzrA4 ASP 85 HB2 -0.00 0.22 -0.04 -0.04 2.71 2.85 1pzrA4 ASP 85 HB3 -0.00 -0.05 -0.00 -0.04 2.70 2.60 1pzrA4 ASN 86 H 0.00 0.17 0.12 -0.55 8.53 8.27 1pzrA4 ASN 86 HA 0.00 0.25 0.64 -0.75 4.76 4.89 1pzrA4 ASN 86 HB2 0.00 -0.02 0.04 -0.04 2.88 2.86 1pzrA4 ASN 86 HB3 0.00 -0.30 0.21 -0.04 2.79 2.67 1pzrA4 ASN 86 HD21 0.00 -0.13 0.02 -0.04 7.03 6.89 1pzrA4 ASN 86 HD22 0.00 0.10 -0.04 -0.04 7.74 7.76 1pzrA4 GLY 87 H 0.01 -0.06 0.15 -0.55 8.43 7.97 1pzrA4 GLY 87 HA2 0.01 0.09 0.34 -0.51 4.01 3.94 1pzrA4 GLY 87 HA3 0.01 0.19 0.52 -0.51 4.01 4.21 1pzrA4 MET 88 H 0.01 -0.06 0.18 -0.55 8.47 8.04 1pzrA4 MET 88 HA 0.01 0.30 0.64 -0.75 4.52 4.71 1pzrA4 MET 88 HB2 0.01 -0.09 0.09 -0.04 2.15 2.11 1pzrA4 MET 88 HB3 0.01 -0.13 0.27 -0.04 2.03 2.14 1pzrA4 MET 88 HG2 0.01 0.17 0.10 -0.04 2.63 2.87 1pzrA4 MET 88 HG3 0.01 -0.07 -0.58 -0.04 2.56 1.87 1pzrA4 MET 88 HE3 0.01 0.04 -0.01 -0.04 2.10 2.09 1pzrA4 THR 89 H 0.02 0.25 0.18 -0.55 8.28 8.18 1pzrA4 THR 89 HA 0.03 0.11 0.45 -0.75 4.39 4.23 1pzrA4 THR 89 HB 0.03 0.01 0.14 -0.04 4.32 4.45 1pzrA4 THR 89 HG23 0.06 0.01 0.01 -0.04 1.22 1.26 1pzrA4 GLU 90 H 0.02 0.10 -0.08 -0.55 8.60 8.09 1pzrA4 GLU 90 HA 0.02 0.13 0.29 -0.75 4.29 3.98 1pzrA4 GLU 90 HB2 0.01 -0.17 0.06 -0.04 2.09 1.95 1pzrA4 GLU 90 HB3 0.01 0.12 -0.08 -0.04 1.99 2.00 1pzrA4 GLU 90 HG2 0.01 0.09 0.02 -0.04 2.34 2.43 1pzrA4 GLU 90 HG3 0.01 -0.07 0.07 -0.04 2.34 2.32 1pzrA4 GLU 91 H 0.01 -0.03 -0.28 -0.55 8.60 7.75 1pzrA4 GLU 91 HA 0.00 0.07 0.31 -0.75 4.29 3.92 1pzrA4 GLU 91 HB2 0.01 -0.20 0.08 -0.04 2.09 1.94 1pzrA4 GLU 91 HB3 0.01 0.18 0.11 -0.04 1.99 2.25 1pzrA4 GLU 91 HG2 0.01 0.02 -0.24 -0.04 2.34 2.09 1pzrA4 GLU 91 HG3 0.00 0.01 -0.04 -0.04 2.34 2.27 1pzrA4 LYS 92 H -0.01 0.28 -0.16 -0.55 8.42 7.98 1pzrA4 LYS 92 HA 0.09 0.04 0.50 -0.75 4.32 4.19 1pzrA4 LYS 92 HB2 -0.06 0.02 0.14 -0.04 1.87 1.93 1pzrA4 LYS 92 HB3 -0.17 0.08 0.18 -0.04 1.79 1.84 1pzrA4 LYS 92 HG2 -1.64 -0.00 -0.08 -0.04 1.46 -0.30 1pzrA4 LYS 92 HG3 -0.42 -0.01 0.07 -0.04 1.46 1.06 1pzrA4 LYS 92 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.65 1pzrA4 LYS 92 HD3 -0.16 -0.03 -0.04 -0.04 1.68 1.42 1pzrA4 LYS 92 HE2 0.01 0.02 0.00 -0.04 2.99 2.98 1pzrA4 LYS 92 HE3 -0.01 0.02 0.02 -0.04 2.99 2.98 1pzrA4 LEU 93 H -0.04 0.59 0.02 -0.55 8.37 8.38 1pzrA4 LEU 93 HA -0.03 -0.07 0.37 -0.75 4.35 3.87 1pzrA4 LEU 93 HB2 0.02 0.04 0.08 -0.04 1.64 1.74 1pzrA4 LEU 93 HB3 0.04 0.01 0.02 -0.04 1.64 1.67 1pzrA4 LEU 93 HG 0.14 0.00 0.04 -0.04 1.64 1.77 1pzrA4 LEU 93 HD13 0.10 0.04 0.00 -0.04 0.93 1.03 1pzrA4 LEU 93 HD23 0.07 -0.02 -0.08 -0.04 0.89 0.82 1pzrA4 ARG 94 H 0.00 0.33 -0.76 -0.55 8.46 7.48 1pzrA4 ARG 94 HA 0.00 0.03 0.49 -0.75 4.34 4.12 1pzrA4 ARG 94 HB2 -0.00 -0.08 -0.06 -0.04 1.90 1.72 1pzrA4 ARG 94 HB3 -0.01 0.22 0.19 -0.04 1.80 2.16 1pzrA4 ARG 94 HG2 -0.01 -0.05 -0.04 -0.04 1.67 1.52 1pzrA4 ARG 94 HG3 -0.02 0.02 -0.21 -0.04 1.67 1.42 1pzrA4 ARG 94 HD2 -0.01 0.02 -0.02 -0.04 3.22 3.17 1pzrA4 ARG 94 HD3 -0.01 0.01 0.08 -0.04 3.22 3.25 1pzrA4 ARG 95 H -0.02 0.36 0.08 -0.55 8.46 8.33 1pzrA4 ARG 95 HA -0.09 0.14 0.63 -0.75 4.34 4.27 1pzrA4 ARG 95 HB2 -0.25 0.01 0.03 -0.04 1.90 1.65 1pzrA4 ARG 95 HB3 -0.12 0.02 0.11 -0.04 1.80 1.78 1pzrA4 ARG 95 HG2 -0.04 0.20 0.31 -0.04 1.67 2.11 1pzrA4 ARG 95 HG3 -0.39 -0.13 0.25 -0.04 1.67 1.36 1pzrA4 ARG 95 HD2 -0.03 -0.03 0.07 -0.04 3.22 3.19 1pzrA4 ARG 95 HD3 -0.34 0.01 0.06 -0.04 3.22 2.90 1pzrA4 TYR 96 H 0.01 0.44 0.17 -0.55 8.29 8.36 1pzrA4 TYR 96 HA 0.36 0.04 0.38 -0.75 4.56 4.59 1pzrA4 TYR 96 HB2 -0.39 0.05 0.07 -0.04 3.06 2.75 1pzrA4 TYR 96 HB3 0.05 0.00 -0.01 -0.04 2.98 2.98 1pzrA4 TYR 96 HD2 -0.14 0.24 0.17 -0.04 7.15 7.37 1pzrA4 TYR 96 HE2 -0.06 0.15 0.08 -0.04 6.85 6.98 1pzrA4 LEU 97 H 0.12 0.22 -0.25 -0.55 8.37 7.92 1pzrA4 LEU 97 HA 0.16 0.02 0.38 -0.75 4.35 4.15 1pzrA4 LEU 97 HB2 0.11 -0.09 0.14 -0.04 1.64 1.76 1pzrA4 LEU 97 HB3 0.06 0.42 0.22 -0.04 1.64 2.29 1pzrA4 LEU 97 HG 0.04 0.02 -0.22 -0.04 1.64 1.44 1pzrA4 LEU 97 HD13 0.07 -0.03 -0.04 -0.04 0.93 0.90 1pzrA4 LEU 97 HD23 0.05 -0.01 -0.00 -0.04 0.89 0.89 1pzrA4 LYS 98 H 0.02 0.32 -0.19 -0.55 8.42 8.02 1pzrA4 LYS 98 HA -0.01 -0.00 0.38 -0.75 4.32 3.93 1pzrA4 LYS 98 HB2 -0.02 0.03 0.19 -0.04 1.87 2.03 1pzrA4 LYS 98 HB3 -0.06 0.13 0.19 -0.04 1.79 2.01 1pzrA4 LYS 98 HG2 -0.07 -0.01 -0.14 -0.04 1.46 1.20 1pzrA4 LYS 98 HG3 -0.03 -0.05 0.09 -0.04 1.46 1.42 1pzrA4 LYS 98 HD2 -0.03 -0.01 0.04 -0.04 1.69 1.65 1pzrA4 LYS 98 HD3 -0.06 0.01 0.02 -0.04 1.68 1.61 1pzrA4 LYS 98 HE2 -0.03 -0.02 0.01 -0.04 2.99 2.91 1pzrA4 LYS 98 HE3 -0.04 -0.01 0.00 -0.04 2.99 2.90 1pzrA4 ARG 99 H -0.08 0.51 -0.43 -0.55 8.46 7.91 1pzrA4 ARG 99 HA -0.29 0.06 0.58 -0.75 4.34 3.93 1pzrA4 ARG 99 HB2 -0.44 0.05 0.19 -0.04 1.90 1.66 1pzrA4 ARG 99 HB3 -1.70 -0.04 0.01 -0.04 1.80 0.03 1pzrA4 ARG 99 HG2 -0.27 0.22 0.09 -0.04 1.67 1.67 1pzrA4 ARG 99 HG3 -0.50 -0.08 -0.03 -0.04 1.67 1.01 1pzrA4 ARG 99 HD2 -0.45 0.01 0.03 -0.04 3.22 2.78 1pzrA4 ARG 99 HD3 -0.26 -0.02 -0.05 -0.04 3.22 2.86 1pzrA4 THR 100 H 0.23 0.79 0.19 -0.55 8.28 8.94 1pzrA4 THR 100 HA 0.33 0.00 0.43 -0.75 4.39 4.40 1pzrA4 THR 100 HB 0.51 -0.03 0.13 -0.04 4.32 4.89 1pzrA4 THR 100 HG23 0.26 0.06 0.04 -0.04 1.22 1.53 1pzrA4 VAL 101 H 0.05 0.48 -0.55 -0.55 8.24 7.68 1pzrA4 VAL 101 HA 0.05 0.04 0.48 -0.75 4.13 3.94 1pzrA4 VAL 101 HB 0.01 0.18 0.13 -0.04 2.12 2.40 1pzrA4 VAL 101 HG13 0.01 -0.02 -0.12 -0.04 0.97 0.80 1pzrA4 VAL 101 HG23 0.04 -0.00 -0.03 -0.04 0.95 0.92 1pzrA4 THR 102 H -0.02 0.45 -0.02 -0.55 8.28 8.13 1pzrA4 THR 102 HA -0.01 0.08 0.53 -0.75 4.39 4.24 1pzrA4 THR 102 HB -0.07 0.13 0.21 -0.04 4.32 4.56 1pzrA4 THR 102 HG23 -0.03 -0.01 -0.08 -0.04 1.22 1.06 1pzrA4 GLU 103 H -0.02 0.71 -0.05 -0.55 8.60 8.69 1pzrA4 GLU 103 HA 0.02 0.06 0.40 -0.75 4.29 4.01 1pzrA4 GLU 103 HB2 0.15 -0.07 0.19 -0.04 2.09 2.31 1pzrA4 GLU 103 HB3 0.21 -0.04 -0.01 -0.04 1.99 2.11 1pzrA4 GLU 103 HG2 -0.22 0.15 0.01 -0.04 2.34 2.23 1pzrA4 GLU 103 HG3 -0.04 -0.08 -0.16 -0.04 2.34 2.02 1pzrA4 LEU 104 H 0.06 0.54 -0.41 -0.55 8.37 8.01 1pzrA4 LEU 104 HA 0.05 0.01 0.60 -0.75 4.35 4.25 1pzrA4 LEU 104 HB2 0.04 -0.09 0.11 -0.04 1.64 1.67 1pzrA4 LEU 104 HB3 0.07 0.16 0.20 -0.04 1.64 2.03 1pzrA4 LEU 104 HG 0.04 0.39 0.31 -0.04 1.64 2.34 1pzrA4 LEU 104 HD13 0.03 -0.02 -0.30 -0.04 0.93 0.59 1pzrA4 LEU 104 HD23 0.05 -0.05 0.02 -0.04 0.89 0.86 1pzrA4 ASP 105 H 0.02 0.43 -0.29 -0.55 8.40 8.02 1pzrA4 ASP 105 HA 0.01 -0.00 0.42 -0.75 4.63 4.30 1pzrA4 ASP 105 HB2 0.01 0.11 0.18 -0.04 2.71 2.97 1pzrA4 ASP 105 HB3 0.00 0.05 0.19 -0.04 2.70 2.90 1pzrA4 SER 106 H 0.02 0.10 -0.97 -0.55 8.46 7.07 1pzrA4 SER 106 HA 0.01 0.11 0.70 -0.75 4.49 4.55 1pzrA4 SER 106 HB2 0.02 0.15 0.26 -0.04 3.95 4.34 1pzrA4 SER 106 HB3 0.01 -0.06 0.01 -0.04 3.93 3.86 1pzrA4 VAL 107 H 0.03 0.66 0.17 -0.55 8.24 8.54 1pzrA4 VAL 107 HA 0.02 0.04 0.44 -0.75 4.13 3.88 1pzrA4 VAL 107 HB 0.03 0.03 0.21 -0.04 2.12 2.35 1pzrA4 VAL 107 HG13 0.03 -0.02 -0.00 -0.04 0.97 0.93 1pzrA4 VAL 107 HG23 0.05 0.01 0.13 -0.04 0.95 1.10 1pzrA4 THR 108 H 0.02 0.60 -0.12 -0.55 8.28 8.24 1pzrA4 THR 108 HA 0.02 0.00 0.42 -0.75 4.39 4.07 1pzrA4 THR 108 HB 0.02 0.21 0.16 -0.04 4.32 4.67 1pzrA4 THR 108 HG23 0.01 -0.06 -0.10 -0.04 1.22 1.03 1pzrA4 ALA 109 H 0.01 0.15 -0.77 -0.55 8.40 7.24 1pzrA4 ALA 109 HA 0.00 0.03 0.46 -0.75 4.34 4.08 1pzrA4 ALA 109 HB3 0.00 0.07 0.17 -0.04 1.41 1.61 1pzrA4 ARG 110 H 0.01 0.45 -0.15 -0.55 8.46 8.22 1pzrA4 ARG 110 HA 0.01 0.12 0.72 -0.75 4.34 4.44 1pzrA4 ARG 110 HB2 0.02 0.04 0.06 -0.04 1.90 1.97 1pzrA4 ARG 110 HB3 0.02 -0.03 0.07 -0.04 1.80 1.81 1pzrA4 ARG 110 HG2 0.01 0.25 -0.03 -0.04 1.67 1.87 1pzrA4 ARG 110 HG3 0.01 -0.05 -0.03 -0.04 1.67 1.57 1pzrA4 ARG 110 HD2 0.01 -0.02 -0.10 -0.04 3.22 3.07 1pzrA4 ARG 110 HD3 0.01 -0.13 -0.33 -0.04 3.22 2.73 1pzrA4 LEU 111 H 0.02 0.66 -0.01 -0.55 8.37 8.48 1pzrA4 LEU 111 HA 0.02 0.01 0.38 -0.75 4.35 4.00 1pzrA4 LEU 111 HB2 0.02 0.15 0.13 -0.04 1.64 1.90 1pzrA4 LEU 111 HB3 0.01 0.10 0.11 -0.04 1.64 1.83 1pzrA4 LEU 111 HG 0.02 -0.02 -0.12 -0.04 1.64 1.47 1pzrA4 LEU 111 HD13 0.02 -0.01 0.04 -0.04 0.93 0.93 1pzrA4 LEU 111 HD23 0.01 -0.00 -0.02 -0.04 0.89 0.84 1pzrA4 ARG 112 H 0.01 0.31 -0.47 -0.55 8.46 7.76 1pzrA4 ARG 112 HA 0.01 0.04 0.38 -0.75 4.34 4.02 1pzrA4 ARG 112 HB2 -0.02 -0.03 0.02 -0.04 1.90 1.83 1pzrA4 ARG 112 HB3 -0.00 0.06 0.08 -0.04 1.80 1.90 1pzrA4 ARG 112 HG2 0.00 0.25 -0.06 -0.04 1.67 1.83 1pzrA4 ARG 112 HG3 -0.01 -0.06 -0.10 -0.04 1.67 1.47 1pzrA4 ARG 112 HD2 -0.01 -0.03 0.05 -0.04 3.22 3.19 1pzrA4 ARG 112 HD3 -0.01 0.04 0.06 -0.04 3.22 3.27 1pzrA4 GLU 113 H 0.02 0.32 -0.33 -0.55 8.60 8.07 1pzrA4 GLU 113 HA 0.05 0.08 0.72 -0.75 4.29 4.39 1pzrA4 GLU 113 HB2 0.03 0.12 0.12 -0.04 2.09 2.32 1pzrA4 GLU 113 HB3 0.05 -0.04 0.05 -0.04 1.99 2.01 1pzrA4 GLU 113 HG2 -0.02 -0.02 -0.03 -0.04 2.34 2.23 1pzrA4 GLU 113 HG3 -0.00 0.08 0.03 -0.04 2.34 2.41 1pzrA4 VAL 114 H 0.03 0.58 -0.03 -0.55 8.24 8.27 1pzrA4 VAL 114 HA 0.03 0.08 0.24 -0.75 4.13 3.73 1pzrA4 VAL 114 HB 0.02 0.03 0.13 -0.04 2.12 2.26 1pzrA4 VAL 114 HG13 0.02 -0.00 -0.13 -0.04 0.97 0.81 1pzrA4 VAL 114 HG23 0.02 -0.02 -0.24 -0.04 0.95 0.66 1pzrA4 GLU 115 H 0.04 0.45 -0.22 -0.55 8.60 8.33 1pzrA4 GLU 115 HA 0.03 0.01 0.33 -0.75 4.29 3.90 1pzrA4 GLU 115 HB2 0.05 -0.02 -0.06 -0.04 2.09 2.01 1pzrA4 GLU 115 HB3 0.03 -0.04 0.08 -0.04 1.99 2.02 1pzrA4 GLU 115 HG2 0.04 0.30 0.10 -0.04 2.34 2.74 1pzrA4 GLU 115 HG3 0.07 0.03 0.01 -0.04 2.34 2.42 1pzrA4 HIS 116 H 0.13 0.10 -0.53 -0.55 8.41 7.56 1pzrA4 HIS 116 HA 0.00 -0.01 0.38 -0.75 4.63 4.25 1pzrA4 HIS 116 HB2 0.00 0.13 0.21 -0.04 3.26 3.57 1pzrA4 HIS 116 HB3 0.00 -0.04 0.29 -0.04 3.20 3.42 1pzrA4 HIS 116 HD2 0.00 -0.01 0.03 -0.04 6.97 6.95 1pzrA4 HIS 116 HE1 0.00 -0.03 -0.01 -0.04 7.75 7.67 1pzrA4 ARG 117 H 0.15 0.36 0.08 -0.55 8.46 8.50 1pzrA4 ARG 117 HA -0.10 0.08 0.57 -0.75 4.34 4.13 1pzrA4 ARG 117 HB2 0.05 0.04 0.15 -0.04 1.90 2.09 1pzrA4 ARG 117 HB3 0.00 -0.02 0.16 -0.04 1.80 1.90 1pzrA4 ARG 117 HG2 -0.03 0.01 0.02 -0.04 1.67 1.62 1pzrA4 ARG 117 HG3 0.23 -0.04 0.05 -0.04 1.67 1.87 1pzrA4 ARG 117 HD2 0.03 -0.01 0.03 -0.04 3.22 3.23 1pzrA4 ARG 117 HD3 0.09 -0.03 0.02 -0.04 3.22 3.26 1pzrA4 ALA 118 H -0.03 0.56 -0.59 -0.55 8.40 7.80 1pzrA4 ALA 118 HA 0.01 0.09 0.36 -0.75 4.34 4.04 1pzrA4 ALA 118 HB3 -0.01 -0.02 0.06 -0.04 1.41 1.40 1pzrA4 GLY 119 H -0.03 0.17 -0.23 -0.55 8.43 7.80 1pzrA4 GLY 119 HA2 -0.01 0.11 0.27 -0.51 4.01 3.87 1pzrA4 GLY 119 HA3 -0.01 -0.05 0.40 -0.51 4.01 3.85 1pzrA4 GLU 120 H -0.01 0.11 0.03 -0.55 8.60 8.18 1pzrA4 GLU 120 HA -0.02 0.13 0.26 -0.75 4.29 3.90 1pzrA4 GLU 120 HB2 -0.02 0.24 -0.09 -0.04 2.09 2.19 1pzrA4 GLU 120 HB3 -0.01 -0.03 -0.10 -0.04 1.99 1.82 1pzrA4 GLU 120 HG2 -0.01 -0.03 0.04 -0.04 2.34 2.30 1pzrA4 GLU 120 HG3 -0.01 0.02 0.07 -0.04 2.34 2.38